Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/ros/g16/l1.exe "/home/ros/tmp/Gau-64216.inp" -scrdir="/home/ros/tmp/" Entering Link 1 = /home/ros/g16/l1.exe PID= 64218. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 5-May-2024 ****************************************** %chk=gau.chk %mem=16GB %nprocshared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------ #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt ------------------------------------------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.149 -5.013 1.814 C 6.917 -5.907 3.059 O 7.218 -5.865 0.672 C 4.657 -1.075 0.611 C 4.945 -2.412 1.031 C 4.052 -3.507 1.254 N 4.737 -4.534 1.602 N 6.054 -4.149 1.618 C 6.15 -2.825 1.269 N 7.269 -2.027 1.179 C 7.123 -0.783 0.931 N 5.809 -0.207 0.718 H 8.085 -4.439 1.912 H 7.765 -6.6 3.178 H 6.833 -5.277 3.957 H 5.988 -6.481 2.927 H 7.975 -6.518 0.773 N 8.259 -0.005 0.87 H 2.992 -3.471 1.143 H 5.689 0.762 0.615 O 3.38 -0.537 0.956 C 8.175 1.348 0.483 N 8.654 1.416 -0.884 H 7.128 1.673 0.511 C 10.051 0.969 -0.935 C 8.574 2.795 -1.351 H 10.413 1.027 -1.966 H 10.125 -0.067 -0.581 H 10.659 1.615 -0.291 H 8.938 2.852 -2.385 H 9.192 3.432 -0.706 H 7.531 3.136 -1.311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5502 estimate D2E/DX2 ! ! R2 R(1,3) 1.4265 estimate D2E/DX2 ! ! R3 R(1,8) 1.4085 estimate D2E/DX2 ! ! R4 R(1,13) 1.1024 estimate D2E/DX2 ! ! R5 R(2,14) 1.1016 estimate D2E/DX2 ! ! R6 R(2,15) 1.1002 estimate D2E/DX2 ! ! R7 R(2,16) 1.1 estimate D2E/DX2 ! ! R8 R(3,17) 1.0048 estimate D2E/DX2 ! ! R9 R(4,5) 1.4307 estimate D2E/DX2 ! ! R10 R(4,12) 1.4464 estimate D2E/DX2 ! ! R11 R(4,21) 1.428 estimate D2E/DX2 ! ! R12 R(5,6) 1.4305 estimate D2E/DX2 ! ! R13 R(5,9) 1.2959 estimate D2E/DX2 ! ! R14 R(6,7) 1.2826 estimate D2E/DX2 ! ! R15 R(6,19) 1.0664 estimate D2E/DX2 ! ! R16 R(7,8) 1.3722 estimate D2E/DX2 ! ! R17 R(8,9) 1.3726 estimate D2E/DX2 ! ! R18 R(9,10) 1.3773 estimate D2E/DX2 ! ! R19 R(10,11) 1.2769 estimate D2E/DX2 ! ! R20 R(11,12) 1.4504 estimate D2E/DX2 ! ! R21 R(11,18) 1.3782 estimate D2E/DX2 ! ! R22 R(12,20) 0.9818 estimate D2E/DX2 ! ! R23 R(18,22) 1.4098 estimate D2E/DX2 ! ! R24 R(22,23) 1.4501 estimate D2E/DX2 ! ! R25 R(22,24) 1.0966 estimate D2E/DX2 ! ! R26 R(23,25) 1.4677 estimate D2E/DX2 ! ! R27 R(23,26) 1.4581 estimate D2E/DX2 ! ! R28 R(25,27) 1.0942 estimate D2E/DX2 ! ! R29 R(25,28) 1.0973 estimate D2E/DX2 ! ! R30 R(25,29) 1.0962 estimate D2E/DX2 ! ! R31 R(26,30) 1.0977 estimate D2E/DX2 ! ! R32 R(26,31) 1.0971 estimate D2E/DX2 ! ! R33 R(26,32) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8034 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.4363 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.8528 estimate D2E/DX2 ! ! A4 A(3,1,8) 107.0123 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.9443 estimate D2E/DX2 ! ! A6 A(8,1,13) 110.6746 estimate D2E/DX2 ! ! A7 A(1,2,14) 109.5329 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6777 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.3271 estimate D2E/DX2 ! ! A10 A(14,2,15) 109.3199 estimate D2E/DX2 ! ! A11 A(14,2,16) 109.562 estimate D2E/DX2 ! ! A12 A(15,2,16) 109.4078 estimate D2E/DX2 ! ! A13 A(1,3,17) 110.1282 estimate D2E/DX2 ! ! A14 A(5,4,12) 112.2576 estimate D2E/DX2 ! ! A15 A(5,4,21) 117.4622 estimate D2E/DX2 ! ! A16 A(12,4,21) 117.923 estimate D2E/DX2 ! ! A17 A(4,5,6) 129.4536 estimate D2E/DX2 ! ! A18 A(4,5,9) 122.6113 estimate D2E/DX2 ! ! A19 A(6,5,9) 107.9332 estimate D2E/DX2 ! ! A20 A(5,6,7) 108.7737 estimate D2E/DX2 ! ! A21 A(5,6,19) 125.3423 estimate D2E/DX2 ! ! A22 A(7,6,19) 125.8834 estimate D2E/DX2 ! ! A23 A(6,7,8) 106.9232 estimate D2E/DX2 ! ! A24 A(1,8,7) 125.1451 estimate D2E/DX2 ! ! A25 A(1,8,9) 124.939 estimate D2E/DX2 ! ! A26 A(7,8,9) 109.5603 estimate D2E/DX2 ! ! A27 A(5,9,8) 106.8034 estimate D2E/DX2 ! ! A28 A(5,9,10) 123.9743 estimate D2E/DX2 ! ! A29 A(8,9,10) 129.2205 estimate D2E/DX2 ! ! A30 A(9,10,11) 118.9643 estimate D2E/DX2 ! ! A31 A(10,11,12) 121.2664 estimate D2E/DX2 ! ! A32 A(10,11,18) 117.6662 estimate D2E/DX2 ! ! A33 A(12,11,18) 121.0674 estimate D2E/DX2 ! ! A34 A(4,12,11) 119.6105 estimate D2E/DX2 ! ! A35 A(4,12,20) 119.1554 estimate D2E/DX2 ! ! A36 A(11,12,20) 121.2029 estimate D2E/DX2 ! ! A37 A(11,18,22) 120.3183 estimate D2E/DX2 ! ! A38 A(18,22,23) 106.5055 estimate D2E/DX2 ! ! A39 A(18,22,24) 109.5303 estimate D2E/DX2 ! ! A40 A(23,22,24) 108.9986 estimate D2E/DX2 ! ! A41 A(22,23,25) 109.4448 estimate D2E/DX2 ! ! A42 A(22,23,26) 109.1565 estimate D2E/DX2 ! ! A43 A(25,23,26) 109.2162 estimate D2E/DX2 ! ! A44 A(23,25,27) 109.3594 estimate D2E/DX2 ! ! A45 A(23,25,28) 109.9092 estimate D2E/DX2 ! ! A46 A(23,25,29) 109.1495 estimate D2E/DX2 ! ! A47 A(27,25,28) 109.3717 estimate D2E/DX2 ! ! A48 A(27,25,29) 109.8036 estimate D2E/DX2 ! ! A49 A(28,25,29) 109.235 estimate D2E/DX2 ! ! A50 A(23,26,30) 109.4273 estimate D2E/DX2 ! ! A51 A(23,26,31) 109.2629 estimate D2E/DX2 ! ! A52 A(23,26,32) 109.5205 estimate D2E/DX2 ! ! A53 A(30,26,31) 109.6849 estimate D2E/DX2 ! ! A54 A(30,26,32) 109.4613 estimate D2E/DX2 ! ! A55 A(31,26,32) 109.4703 estimate D2E/DX2 ! ! D1 D(3,1,2,14) 61.4595 estimate D2E/DX2 ! ! D2 D(3,1,2,15) -178.5613 estimate D2E/DX2 ! ! D3 D(3,1,2,16) -58.6011 estimate D2E/DX2 ! ! D4 D(8,1,2,14) 178.0487 estimate D2E/DX2 ! ! D5 D(8,1,2,15) -61.9721 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 57.9881 estimate D2E/DX2 ! ! D7 D(13,1,2,14) -58.9183 estimate D2E/DX2 ! ! D8 D(13,1,2,15) 61.0609 estimate D2E/DX2 ! ! D9 D(13,1,2,16) -178.9789 estimate D2E/DX2 ! ! D10 D(2,1,3,17) -59.9263 estimate D2E/DX2 ! ! D11 D(8,1,3,17) -178.727 estimate D2E/DX2 ! ! D12 D(13,1,3,17) 61.0214 estimate D2E/DX2 ! ! D13 D(2,1,8,7) -49.5543 estimate D2E/DX2 ! ! D14 D(2,1,8,9) 138.0152 estimate D2E/DX2 ! ! D15 D(3,1,8,7) 67.5252 estimate D2E/DX2 ! ! D16 D(3,1,8,9) -104.9053 estimate D2E/DX2 ! ! D17 D(13,1,8,7) -172.691 estimate D2E/DX2 ! ! D18 D(13,1,8,9) 14.8785 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 170.2985 estimate D2E/DX2 ! ! D20 D(12,4,5,9) -10.2701 estimate D2E/DX2 ! ! D21 D(21,4,5,6) 28.7669 estimate D2E/DX2 ! ! D22 D(21,4,5,9) -151.8017 estimate D2E/DX2 ! ! D23 D(5,4,12,11) 13.0823 estimate D2E/DX2 ! ! D24 D(5,4,12,20) -168.9226 estimate D2E/DX2 ! ! D25 D(21,4,12,11) 154.4211 estimate D2E/DX2 ! ! D26 D(21,4,12,20) -27.5838 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 178.904 estimate D2E/DX2 ! ! D28 D(4,5,6,19) -0.8226 estimate D2E/DX2 ! ! D29 D(9,5,6,7) -0.5926 estimate D2E/DX2 ! ! D30 D(9,5,6,19) 179.6808 estimate D2E/DX2 ! ! D31 D(4,5,9,8) -178.7526 estimate D2E/DX2 ! ! D32 D(4,5,9,10) 1.6996 estimate D2E/DX2 ! ! D33 D(6,5,9,8) 0.7859 estimate D2E/DX2 ! ! D34 D(6,5,9,10) -178.7619 estimate D2E/DX2 ! ! D35 D(5,6,7,8) 0.123 estimate D2E/DX2 ! ! D36 D(19,6,7,8) 179.8477 estimate D2E/DX2 ! ! D37 D(6,7,8,1) -173.057 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 0.3625 estimate D2E/DX2 ! ! D39 D(1,8,9,5) 172.6994 estimate D2E/DX2 ! ! D40 D(1,8,9,10) -7.7846 estimate D2E/DX2 ! ! D41 D(7,8,9,5) -0.7367 estimate D2E/DX2 ! ! D42 D(7,8,9,10) 178.7792 estimate D2E/DX2 ! ! D43 D(5,9,10,11) 4.698 estimate D2E/DX2 ! ! D44 D(8,9,10,11) -174.7432 estimate D2E/DX2 ! ! D45 D(9,10,11,12) -1.2307 estimate D2E/DX2 ! ! D46 D(9,10,11,18) 178.8873 estimate D2E/DX2 ! ! D47 D(10,11,12,4) -8.1176 estimate D2E/DX2 ! ! D48 D(10,11,12,20) 173.9294 estimate D2E/DX2 ! ! D49 D(18,11,12,4) 171.7604 estimate D2E/DX2 ! ! D50 D(18,11,12,20) -6.1926 estimate D2E/DX2 ! ! D51 D(10,11,18,22) 174.3177 estimate D2E/DX2 ! ! D52 D(12,11,18,22) -5.5645 estimate D2E/DX2 ! ! D53 D(11,18,22,23) -103.773 estimate D2E/DX2 ! ! D54 D(11,18,22,24) 13.9613 estimate D2E/DX2 ! ! D55 D(18,22,23,25) -61.3082 estimate D2E/DX2 ! ! D56 D(18,22,23,26) 179.2104 estimate D2E/DX2 ! ! D57 D(24,22,23,25) -179.3934 estimate D2E/DX2 ! ! D58 D(24,22,23,26) 61.1252 estimate D2E/DX2 ! ! D59 D(22,23,25,27) -179.6375 estimate D2E/DX2 ! ! D60 D(22,23,25,28) 60.2847 estimate D2E/DX2 ! ! D61 D(22,23,25,29) -59.4955 estimate D2E/DX2 ! ! D62 D(26,23,25,27) -60.1928 estimate D2E/DX2 ! ! D63 D(26,23,25,28) 179.7294 estimate D2E/DX2 ! ! D64 D(26,23,25,29) 59.9491 estimate D2E/DX2 ! ! D65 D(22,23,26,30) 179.8622 estimate D2E/DX2 ! ! D66 D(22,23,26,31) 59.7548 estimate D2E/DX2 ! ! D67 D(22,23,26,32) -60.1468 estimate D2E/DX2 ! ! D68 D(25,23,26,30) 60.2393 estimate D2E/DX2 ! ! D69 D(25,23,26,31) -59.868 estimate D2E/DX2 ! ! D70 D(25,23,26,32) -179.7696 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 168 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.149000 -5.013000 1.814000 2 6 0 6.917000 -5.907000 3.059000 3 8 0 7.218000 -5.865000 0.672000 4 6 0 4.657000 -1.075000 0.611000 5 6 0 4.945000 -2.412000 1.031000 6 6 0 4.052000 -3.507000 1.254000 7 7 0 4.737000 -4.534000 1.602000 8 7 0 6.054000 -4.149000 1.618000 9 6 0 6.150000 -2.825000 1.269000 10 7 0 7.269000 -2.027000 1.179000 11 6 0 7.123000 -0.783000 0.931000 12 7 0 5.809000 -0.207000 0.718000 13 1 0 8.085000 -4.439000 1.912000 14 1 0 7.765000 -6.600000 3.178000 15 1 0 6.833000 -5.277000 3.957000 16 1 0 5.988000 -6.481000 2.927000 17 1 0 7.975000 -6.518000 0.773000 18 7 0 8.259000 -0.005000 0.870000 19 1 0 2.992000 -3.471000 1.143000 20 1 0 5.689000 0.762000 0.615000 21 8 0 3.380000 -0.537000 0.956000 22 6 0 8.175000 1.348000 0.483000 23 7 0 8.654000 1.416000 -0.884000 24 1 0 7.128000 1.673000 0.511000 25 6 0 10.051000 0.969000 -0.935000 26 6 0 8.574000 2.795000 -1.351000 27 1 0 10.413000 1.027000 -1.966000 28 1 0 10.125000 -0.067000 -0.581000 29 1 0 10.659000 1.615000 -0.291000 30 1 0 8.938000 2.852000 -2.385000 31 1 0 9.192000 3.432000 -0.706000 32 1 0 7.531000 3.136000 -1.311000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550189 0.000000 3 O 1.426474 2.406270 0.000000 4 C 4.813015 5.869287 5.431992 0.000000 5 C 3.497986 4.496287 4.149532 1.430704 0.000000 6 C 3.488989 4.150452 3.990294 2.587295 1.430456 7 N 2.468224 2.959794 2.965101 3.599050 2.207304 8 N 1.408523 2.431422 2.279138 3.523512 2.142806 9 C 2.466246 3.645698 3.276985 2.392595 1.295854 10 N 3.055130 4.325818 3.871678 2.837512 2.360319 11 C 4.321257 5.552134 5.089482 2.503761 2.721640 12 N 5.108273 6.260826 5.830983 1.446367 2.388826 13 H 1.102350 2.198831 2.079126 4.975970 3.839855 14 H 2.181403 1.101596 2.668233 6.839209 5.486470 15 H 2.182201 1.100164 3.359344 5.795472 4.509351 16 H 2.177548 1.099973 2.641473 6.029946 4.608625 17 H 2.007731 2.592003 1.004818 6.376646 5.109472 18 N 5.215678 6.436326 5.955039 3.766482 4.099045 19 H 4.484267 5.001078 4.879770 2.965816 2.224463 20 H 6.076169 7.208098 6.801340 2.107038 3.286467 21 O 5.914060 6.765344 6.572555 1.428005 2.443456 22 C 6.579252 7.800857 7.278663 4.273598 4.987064 23 N 7.132760 8.496514 7.582624 4.941267 5.663699 24 H 6.811817 7.999577 7.540256 3.696937 4.660806 25 C 7.194646 8.547126 7.570462 5.971875 6.431761 26 C 8.544748 9.895380 8.995936 5.845445 6.779116 27 H 7.837327 9.249486 8.041563 6.647621 7.120938 28 H 6.249441 7.592527 6.605866 5.686471 5.910158 29 H 7.789834 9.044642 8.289647 6.638803 7.114366 30 H 9.093423 10.509123 9.396262 6.536383 7.437930 31 H 9.046672 10.323167 9.603633 6.527922 7.430109 32 H 8.736003 10.062293 9.222161 5.448530 6.553828 6 7 8 9 10 6 C 0.000000 7 N 1.282598 0.000000 8 N 2.133697 1.372214 0.000000 9 C 2.206117 2.242351 1.372586 0.000000 10 N 3.541908 3.588175 2.484317 1.377340 0.000000 11 C 4.117711 4.495913 3.597872 2.287080 1.276854 12 N 3.776817 4.544620 4.050850 2.696999 2.378344 13 H 4.191262 3.363663 2.072558 2.600513 2.649696 14 H 5.201422 3.990102 3.371724 4.528038 5.015411 15 H 4.262988 3.239026 2.711115 3.701910 4.297660 16 H 3.923226 2.666727 2.675081 4.017654 4.953239 17 H 4.968643 3.886919 3.164874 4.149083 4.564247 18 N 5.487286 5.783783 4.753343 3.543936 2.272458 19 H 1.066404 2.094200 3.171932 3.225857 4.514328 20 H 4.616541 5.470657 5.025650 3.675161 3.254692 21 O 3.059622 4.270219 4.542583 3.606357 4.170629 22 C 6.415964 6.904341 6.000323 4.704503 3.563127 23 N 7.070034 7.544905 6.632438 5.375082 4.245991 24 H 6.070109 6.740476 6.022841 4.665089 3.762460 25 C 7.798352 8.059651 6.977660 5.871103 4.602666 26 C 8.182280 8.783907 7.961438 6.657670 5.599608 27 H 8.449135 8.710472 7.657474 6.593656 5.394690 28 H 7.216797 7.331447 6.170200 5.179738 3.885349 29 H 8.501433 8.744354 7.620630 6.517536 5.188175 30 H 8.806373 9.386030 8.564781 7.304313 6.268357 31 H 8.854994 9.414406 8.527578 7.232181 6.087022 32 H 7.925409 8.667232 7.989480 6.640563 5.738058 11 12 13 14 15 11 C 0.000000 12 N 1.450428 0.000000 13 H 3.905655 4.951327 0.000000 14 H 6.268864 7.123762 2.524891 0.000000 15 H 5.425570 6.102835 2.540034 1.796050 0.000000 16 H 6.143244 6.653931 3.097967 1.798580 1.795701 17 H 5.800094 6.672578 2.373112 2.415543 3.603068 18 N 1.378224 2.463008 4.558113 7.004636 6.273518 19 H 4.933097 4.332414 5.240900 6.059158 5.092496 20 H 2.131487 0.981820 5.871407 8.067081 6.996229 21 O 3.751158 2.462841 6.186806 7.805477 6.587626 22 C 2.418381 2.840987 5.961502 8.402489 7.600017 23 N 3.236323 3.646170 6.513248 9.030306 8.458580 24 H 2.491658 2.305864 6.343122 8.715572 7.763018 25 C 3.889042 4.702122 6.420049 8.912481 8.561525 26 C 4.484976 4.575805 7.950915 10.460992 9.816472 27 H 4.742658 5.470231 7.094760 9.573075 9.361557 28 H 3.436685 4.509419 5.430565 7.898086 7.653418 29 H 4.443758 5.278282 6.937550 9.375256 8.954521 30 H 5.244359 5.364395 8.505910 11.030104 10.522957 31 H 4.972600 5.168635 8.368513 10.851857 10.156531 32 H 4.533386 4.272912 8.250774 10.723599 9.950759 16 17 18 19 20 16 H 0.000000 17 H 2.930743 0.000000 18 N 7.164305 6.519911 0.000000 19 H 4.606384 5.852469 6.311020 0.000000 20 H 7.608929 7.632114 2.694107 5.046869 0.000000 21 O 6.783630 7.544526 4.908672 2.965446 2.671173 22 C 8.488189 7.873884 1.409764 7.107872 2.557541 23 N 9.164818 8.133575 2.291677 7.749177 3.386140 24 H 8.580465 8.238843 2.055171 6.630736 1.706300 25 C 9.323385 7.955012 2.723594 8.594252 4.633831 26 C 10.537213 9.570901 3.587766 8.754514 4.039984 27 H 9.994605 8.388861 3.707780 9.217870 5.389616 28 H 8.400014 6.933341 2.364572 8.089443 4.668592 29 H 9.885291 8.630275 3.119667 9.311640 5.123411 30 H 11.136639 9.934648 4.383893 9.369206 4.891227 31 H 11.033217 10.132671 3.894513 9.460984 4.598364 32 H 10.622061 9.886350 3.892637 8.383143 3.569078 21 22 23 24 25 21 O 0.000000 22 C 5.173875 0.000000 23 N 5.917338 1.450088 0.000000 24 H 4.373743 1.096639 2.083447 0.000000 25 C 7.095503 2.381962 1.467658 3.336235 0.000000 26 C 6.588028 2.369930 1.458126 2.610909 2.385133 27 H 7.774784 3.333060 2.101458 4.164621 1.094244 28 H 6.933851 2.633785 2.110673 3.633466 1.097309 29 H 7.692201 2.615458 2.100304 3.621399 1.096228 30 H 7.317033 3.327102 2.096605 3.612888 2.624301 31 H 7.231497 2.605967 2.094131 2.972418 2.618528 32 H 5.988407 2.613449 2.098061 2.371173 3.344797 26 27 28 29 30 26 C 0.000000 27 H 2.624113 0.000000 28 H 3.345078 1.788297 0.000000 29 H 2.619776 1.792173 1.788402 0.000000 30 H 1.097680 2.383655 3.630970 2.979404 0.000000 31 H 1.097141 2.976989 3.623412 2.371878 1.794424 32 H 1.098057 3.630817 4.185803 3.624669 1.792702 31 32 31 H 0.000000 32 H 1.792362 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024895 -1.591351 -0.083564 2 6 0 4.292460 -1.683680 -0.971167 3 8 0 3.385209 -1.998902 1.235111 4 6 0 0.037116 2.166232 0.261211 5 6 0 1.249411 1.408130 0.210845 6 6 0 2.596308 1.831216 0.441213 7 7 0 3.374271 0.819465 0.313966 8 7 0 2.581945 -0.257162 0.004024 9 6 0 1.270247 0.141605 -0.062501 10 7 0 0.148998 -0.599238 -0.364194 11 6 0 -0.975622 -0.003844 -0.469509 12 7 0 -1.094104 1.425264 -0.251902 13 1 0 2.224950 -2.242252 -0.472913 14 1 0 4.646026 -2.726567 -1.001026 15 1 0 4.054684 -1.350583 -1.992377 16 1 0 5.079065 -1.040008 -0.550597 17 1 0 3.729431 -2.942847 1.223367 18 7 0 -2.075867 -0.767301 -0.795233 19 1 0 2.897859 2.825020 0.683368 20 1 0 -1.939011 1.896817 -0.418455 21 8 0 0.118185 3.558945 -0.043707 22 6 0 -3.362662 -0.191628 -0.809135 23 7 0 -4.027646 -0.639984 0.398974 24 1 0 -3.275650 0.901268 -0.784155 25 6 0 -4.136353 -2.103517 0.382430 26 6 0 -5.364393 -0.060031 0.452737 27 1 0 -4.644058 -2.439839 1.291546 28 1 0 -3.135920 -2.552035 0.337116 29 1 0 -4.710485 -2.411520 -0.499172 30 1 0 -5.872876 -0.398647 1.364705 31 1 0 -5.933757 -0.380651 -0.428596 32 1 0 -5.289020 1.035404 0.461161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7212035 0.2267337 0.1827250 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1310.9518011880 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -862.990689662 A.U. after 19 cycles NFock= 19 Conv=0.74D-08 -V/T= 2.0029 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56269 -20.51389 -15.64754 -15.63989 -15.63581 Alpha occ. eigenvalues -- -15.59627 -15.59623 -15.57263 -11.39270 -11.38769 Alpha occ. eigenvalues -- -11.38271 -11.32799 -11.31743 -11.29211 -11.28001 Alpha occ. eigenvalues -- -11.26132 -11.22104 -11.22014 -1.40296 -1.35194 Alpha occ. eigenvalues -- -1.33843 -1.30756 -1.25620 -1.20542 -1.18391 Alpha occ. eigenvalues -- -1.13952 -1.08106 -0.99724 -0.99471 -0.96840 Alpha occ. eigenvalues -- -0.90542 -0.87390 -0.86924 -0.81464 -0.78260 Alpha occ. eigenvalues -- -0.76289 -0.74533 -0.72701 -0.69642 -0.68870 Alpha occ. eigenvalues -- -0.67737 -0.66629 -0.63921 -0.62936 -0.61788 Alpha occ. eigenvalues -- -0.60595 -0.59696 -0.58502 -0.57942 -0.56449 Alpha occ. eigenvalues -- -0.55321 -0.54445 -0.53991 -0.53606 -0.50607 Alpha occ. eigenvalues -- -0.49992 -0.48639 -0.46696 -0.44560 -0.43717 Alpha occ. eigenvalues -- -0.43134 -0.41859 -0.40521 -0.38289 -0.35779 Alpha occ. eigenvalues -- -0.31218 Alpha virt. eigenvalues -- -0.01174 0.10070 0.15550 0.18436 0.21062 Alpha virt. eigenvalues -- 0.22019 0.22612 0.26106 0.27320 0.27797 Alpha virt. eigenvalues -- 0.28854 0.29753 0.30269 0.30591 0.31229 Alpha virt. eigenvalues -- 0.31562 0.32384 0.33036 0.33859 0.34995 Alpha virt. eigenvalues -- 0.36539 0.37639 0.38373 0.39610 0.40383 Alpha virt. eigenvalues -- 0.41015 0.41941 0.42832 0.44181 0.46127 Alpha virt. eigenvalues -- 0.48397 0.54105 0.57070 0.57869 0.59913 Alpha virt. eigenvalues -- 0.61139 0.63681 0.67811 0.68535 0.70453 Alpha virt. eigenvalues -- 0.71188 0.71500 0.73479 0.73948 0.74532 Alpha virt. eigenvalues -- 0.76088 0.76392 0.76941 0.78961 0.79790 Alpha virt. eigenvalues -- 0.80122 0.80788 0.82081 0.82916 0.83936 Alpha virt. eigenvalues -- 0.85473 0.85991 0.87048 0.89328 0.89511 Alpha virt. eigenvalues -- 0.91767 0.92830 0.95159 0.97123 0.98679 Alpha virt. eigenvalues -- 1.00064 1.00565 1.01976 1.02260 1.03700 Alpha virt. eigenvalues -- 1.04511 1.05157 1.05912 1.06728 1.08211 Alpha virt. eigenvalues -- 1.09498 1.10066 1.10580 1.12363 1.12932 Alpha virt. eigenvalues -- 1.13761 1.14200 1.15333 1.15608 1.15943 Alpha virt. eigenvalues -- 1.16994 1.17918 1.18376 1.19228 1.20047 Alpha virt. eigenvalues -- 1.21222 1.21769 1.22440 1.23044 1.23982 Alpha virt. eigenvalues -- 1.25329 1.26266 1.28486 1.29752 1.32072 Alpha virt. eigenvalues -- 1.32378 1.33264 1.36215 1.39409 1.40025 Alpha virt. eigenvalues -- 1.41134 1.43145 1.45649 1.47421 1.48612 Alpha virt. eigenvalues -- 1.51918 1.55559 1.57740 1.58807 1.59232 Alpha virt. eigenvalues -- 1.61485 1.62984 1.64082 1.65486 1.68040 Alpha virt. eigenvalues -- 1.69185 1.69836 1.72127 1.73586 1.74807 Alpha virt. eigenvalues -- 1.76542 1.78416 1.79979 1.81689 1.84633 Alpha virt. eigenvalues -- 1.87498 1.91497 1.92506 1.94907 1.97712 Alpha virt. eigenvalues -- 1.99954 2.00837 2.03578 2.07121 2.09740 Alpha virt. eigenvalues -- 2.11230 2.11997 2.14126 2.15230 2.15970 Alpha virt. eigenvalues -- 2.16649 2.17422 2.20695 2.21682 2.24192 Alpha virt. eigenvalues -- 2.24665 2.25155 2.25498 2.26854 2.28283 Alpha virt. eigenvalues -- 2.30334 2.31021 2.33956 2.35468 2.37473 Alpha virt. eigenvalues -- 2.38301 2.39488 2.41789 2.43755 2.44925 Alpha virt. eigenvalues -- 2.45502 2.47039 2.48539 2.49599 2.50724 Alpha virt. eigenvalues -- 2.51140 2.52160 2.54410 2.55161 2.55855 Alpha virt. eigenvalues -- 2.58264 2.59503 2.61747 2.65348 2.67240 Alpha virt. eigenvalues -- 2.70076 2.72526 2.73547 2.76124 2.77241 Alpha virt. eigenvalues -- 2.79211 2.80611 2.81658 2.84126 2.85340 Alpha virt. eigenvalues -- 2.86900 2.87745 2.90113 2.92066 2.96409 Alpha virt. eigenvalues -- 3.01528 3.04047 3.05499 3.06472 3.09320 Alpha virt. eigenvalues -- 3.12062 3.13092 3.14351 3.16368 3.19775 Alpha virt. eigenvalues -- 3.24210 3.26080 3.30345 3.32765 3.40934 Alpha virt. eigenvalues -- 3.49137 3.51704 3.71863 3.86820 4.17105 Alpha virt. eigenvalues -- 4.18595 4.31108 4.36297 4.40248 4.46079 Alpha virt. eigenvalues -- 4.51309 4.60558 4.64357 4.65412 4.65802 Alpha virt. eigenvalues -- 4.69582 4.72493 4.78843 4.82926 4.89939 Alpha virt. eigenvalues -- 4.99706 5.14846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.595834 0.373839 0.214279 -0.000073 0.005739 0.003189 2 C 0.373839 5.180796 -0.066979 -0.000001 -0.000479 0.000202 3 O 0.214279 -0.066979 8.442405 0.000001 -0.000380 0.000430 4 C -0.000073 -0.000001 0.000001 4.377852 0.323016 -0.037169 5 C 0.005739 -0.000479 -0.000380 0.323016 5.416101 0.445237 6 C 0.003189 0.000202 0.000430 -0.037169 0.445237 4.749370 7 N -0.041405 -0.006997 0.004174 0.007134 -0.026344 0.529942 8 N 0.237155 -0.070105 -0.079408 0.004116 -0.053861 -0.154419 9 C -0.045111 0.004389 0.003769 -0.034611 0.459556 -0.055137 10 N -0.002242 0.000099 0.000015 -0.013384 -0.074331 0.005690 11 C -0.000138 0.000004 -0.000002 -0.016772 -0.030525 0.000279 12 N 0.000015 0.000000 -0.000000 0.216931 -0.040405 0.004473 13 H 0.426820 -0.048936 -0.036878 -0.000009 0.000754 -0.000239 14 H -0.038753 0.381476 0.001028 0.000000 0.000001 0.000004 15 H -0.032858 0.369256 0.003588 0.000000 0.000021 -0.000088 16 H -0.024534 0.384142 0.000588 -0.000000 0.000003 -0.000035 17 H -0.019961 -0.001515 0.251659 -0.000000 0.000015 -0.000009 18 N -0.000003 -0.000000 0.000000 0.000803 -0.000218 0.000008 19 H -0.000029 -0.000001 0.000002 0.000546 -0.036513 0.394716 20 H -0.000000 0.000000 -0.000000 -0.010664 0.006297 -0.000010 21 O 0.000000 -0.000000 0.000000 0.451192 -0.093415 -0.000033 22 C -0.000000 0.000000 -0.000000 0.000684 -0.000047 -0.000001 23 N 0.000000 -0.000000 0.000000 -0.000023 -0.000001 0.000000 24 H -0.000000 0.000000 0.000000 -0.000109 -0.000082 0.000000 25 C 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 26 C -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 0.000001 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.041405 0.237155 -0.045111 -0.002242 -0.000138 0.000015 2 C -0.006997 -0.070105 0.004389 0.000099 0.000004 0.000000 3 O 0.004174 -0.079408 0.003769 0.000015 -0.000002 -0.000000 4 C 0.007134 0.004116 -0.034611 -0.013384 -0.016772 0.216931 5 C -0.026344 -0.053861 0.459556 -0.074331 -0.030525 -0.040405 6 C 0.529942 -0.154419 -0.055137 0.005690 0.000279 0.004473 7 N 6.661383 0.273130 -0.126850 0.001184 -0.000152 -0.000128 8 N 0.273130 7.253673 0.243131 -0.047110 0.001499 0.000035 9 C -0.126850 0.243131 4.457218 0.380107 -0.046870 -0.017404 10 N 0.001184 -0.047110 0.380107 7.020944 0.569702 -0.098448 11 C -0.000152 0.001499 -0.046870 0.569702 4.068184 0.248013 12 N -0.000128 0.000035 -0.017404 -0.098448 0.248013 7.459363 13 H 0.002108 -0.045744 -0.003519 0.002903 -0.000032 0.000011 14 H 0.000179 0.004921 -0.000016 0.000003 0.000000 0.000000 15 H 0.000751 0.000427 -0.000383 0.000005 -0.000000 0.000000 16 H 0.004155 -0.005972 0.000019 -0.000009 -0.000000 0.000000 17 H -0.000125 0.006554 -0.000151 0.000008 0.000000 0.000000 18 N 0.000000 -0.000036 0.000558 -0.092365 0.400029 -0.095424 19 H -0.031913 0.003672 0.001822 -0.000051 -0.000010 0.000049 20 H 0.000001 0.000014 -0.000265 0.002168 -0.016317 0.303897 21 O 0.000272 -0.000063 0.003259 -0.000032 0.001366 -0.067112 22 C -0.000000 -0.000000 -0.000035 0.003930 -0.045562 -0.015270 23 N 0.000000 0.000000 0.000001 -0.000110 0.006284 0.001154 24 H 0.000000 0.000000 0.000082 -0.000908 -0.013132 0.006718 25 C 0.000000 -0.000000 0.000000 0.000007 0.000256 -0.000038 26 C -0.000000 0.000000 0.000000 0.000002 -0.000245 -0.000005 27 H -0.000000 -0.000000 -0.000000 -0.000001 0.000011 0.000001 28 H -0.000000 -0.000000 0.000002 -0.000015 0.000135 0.000035 29 H 0.000000 0.000000 -0.000000 -0.000001 0.000015 0.000002 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000007 0.000001 31 H -0.000000 0.000000 0.000000 -0.000000 0.000008 0.000001 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000021 -0.000004 13 14 15 16 17 18 1 C 0.426820 -0.038753 -0.032858 -0.024534 -0.019961 -0.000003 2 C -0.048936 0.381476 0.369256 0.384142 -0.001515 -0.000000 3 O -0.036878 0.001028 0.003588 0.000588 0.251659 0.000000 4 C -0.000009 0.000000 0.000000 -0.000000 -0.000000 0.000803 5 C 0.000754 0.000001 0.000021 0.000003 0.000015 -0.000218 6 C -0.000239 0.000004 -0.000088 -0.000035 -0.000009 0.000008 7 N 0.002108 0.000179 0.000751 0.004155 -0.000125 0.000000 8 N -0.045744 0.004921 0.000427 -0.005972 0.006554 -0.000036 9 C -0.003519 -0.000016 -0.000383 0.000019 -0.000151 0.000558 10 N 0.002903 0.000003 0.000005 -0.000009 0.000008 -0.092365 11 C -0.000032 0.000000 -0.000000 -0.000000 0.000000 0.400029 12 N 0.000011 0.000000 0.000000 0.000000 0.000000 -0.095424 13 H 0.495203 -0.002276 0.001397 0.003010 -0.001458 -0.000025 14 H -0.002276 0.552829 -0.022897 -0.023979 0.001453 0.000000 15 H 0.001397 -0.022897 0.533043 -0.020184 0.000002 -0.000000 16 H 0.003010 -0.023979 -0.020184 0.470086 -0.000119 0.000000 17 H -0.001458 0.001453 0.000002 -0.000119 0.329456 0.000000 18 N -0.000025 0.000000 -0.000000 0.000000 0.000000 7.115357 19 H 0.000003 -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000025 21 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000018 22 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.445470 23 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.137097 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.049942 25 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.019512 26 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.005873 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000353 28 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.008557 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000471 30 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000140 31 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000407 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000150 19 20 21 22 23 24 1 C -0.000029 -0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 O 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 C 0.000546 -0.010664 0.451192 0.000684 -0.000023 -0.000109 5 C -0.036513 0.006297 -0.093415 -0.000047 -0.000001 -0.000082 6 C 0.394716 -0.000010 -0.000033 -0.000001 0.000000 0.000000 7 N -0.031913 0.000001 0.000272 -0.000000 0.000000 0.000000 8 N 0.003672 0.000014 -0.000063 -0.000000 0.000000 0.000000 9 C 0.001822 -0.000265 0.003259 -0.000035 0.000001 0.000082 10 N -0.000051 0.002168 -0.000032 0.003930 -0.000110 -0.000908 11 C -0.000010 -0.016317 0.001366 -0.045562 0.006284 -0.013132 12 N 0.000049 0.303897 -0.067112 -0.015270 0.001154 0.006718 13 H 0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000002 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 18 N -0.000000 -0.000025 -0.000018 0.445470 -0.137097 -0.049942 19 H 0.412887 -0.000001 0.002044 0.000000 0.000000 0.000000 20 H -0.000001 0.287141 0.005666 -0.003265 0.000196 0.002469 21 O 0.002044 0.005666 8.357576 0.000000 0.000000 -0.000059 22 C 0.000000 -0.003265 0.000000 4.816654 0.286116 0.389775 23 N 0.000000 0.000196 0.000000 0.286116 7.165018 -0.067446 24 H 0.000000 0.002469 -0.000059 0.389775 -0.067446 0.548140 25 C -0.000000 -0.000013 0.000000 -0.051052 0.225793 0.004829 26 C 0.000000 0.000023 -0.000000 -0.062307 0.217992 -0.000706 27 H 0.000000 -0.000000 0.000000 0.005041 -0.036647 -0.000104 28 H 0.000000 -0.000001 0.000000 -0.005556 -0.030499 0.000123 29 H 0.000000 0.000001 0.000000 -0.010432 -0.049732 -0.000006 30 H -0.000000 -0.000001 -0.000000 0.005207 -0.035045 -0.000181 31 H 0.000000 0.000001 0.000000 -0.012708 -0.046467 -0.000119 32 H -0.000000 -0.000023 0.000000 -0.003179 -0.040428 0.002805 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 O 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000001 -0.000001 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 10 N 0.000007 0.000002 -0.000001 -0.000015 -0.000001 -0.000000 11 C 0.000256 -0.000245 0.000011 0.000135 0.000015 0.000007 12 N -0.000038 -0.000005 0.000001 0.000035 0.000002 0.000001 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 N -0.019512 0.005873 0.000353 0.008557 -0.000471 -0.000140 19 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 H -0.000013 0.000023 -0.000000 -0.000001 0.000001 -0.000001 21 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.051052 -0.062307 0.005041 -0.005556 -0.010432 0.005207 23 N 0.225793 0.217992 -0.036647 -0.030499 -0.049732 -0.035045 24 H 0.004829 -0.000706 -0.000104 0.000123 -0.000006 -0.000181 25 C 5.058861 -0.067699 0.393466 0.394667 0.396629 -0.004807 26 C -0.067699 5.046968 -0.004889 0.004292 -0.004331 0.396778 27 H 0.393466 -0.004889 0.503593 -0.019147 -0.030540 0.003084 28 H 0.394667 0.004292 -0.019147 0.423062 -0.025418 -0.000019 29 H 0.396629 -0.004331 -0.030540 -0.025418 0.550616 -0.000400 30 H -0.004807 0.396778 0.003084 -0.000019 -0.000400 0.483113 31 H -0.002827 0.391465 -0.000629 -0.000220 0.007136 -0.026793 32 H 0.004850 0.399926 0.000005 -0.000093 -0.000208 -0.020093 31 32 1 C 0.000000 -0.000000 2 C -0.000000 0.000000 3 O 0.000000 -0.000000 4 C -0.000000 0.000001 5 C -0.000000 0.000000 6 C 0.000000 -0.000000 7 N -0.000000 -0.000000 8 N 0.000000 -0.000000 9 C 0.000000 -0.000000 10 N -0.000000 -0.000000 11 C 0.000008 -0.000021 12 N 0.000001 -0.000004 13 H -0.000000 -0.000000 14 H 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 N -0.000407 0.000150 19 H 0.000000 -0.000000 20 H 0.000001 -0.000023 21 O 0.000000 0.000000 22 C -0.012708 -0.003179 23 N -0.046467 -0.040428 24 H -0.000119 0.002805 25 C -0.002827 0.004850 26 C 0.391465 0.399926 27 H -0.000629 0.000005 28 H -0.000220 -0.000093 29 H 0.007136 -0.000208 30 H -0.026793 -0.020093 31 H 0.552718 -0.030916 32 H -0.030916 0.498805 Mulliken charges: 1 1 C 0.348235 2 C -0.499190 3 O -0.738291 4 C 0.730540 5 C -0.300138 6 C 0.113597 7 N -0.250498 8 N -0.571607 9 C 0.776441 10 N -0.657762 11 C 0.873985 12 N -0.906461 13 H 0.206909 14 H 0.146027 15 H 0.167922 16 H 0.212832 17 H 0.434193 18 N -0.581478 19 H 0.252779 20 H 0.422712 21 O -0.660643 22 C 0.256538 23 N -0.459058 24 H 0.177854 25 C -0.333410 26 C -0.323136 27 H 0.186403 28 H 0.250095 29 H 0.167141 30 H 0.199290 31 H 0.169757 32 H 0.188423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.555144 2 C 0.027590 3 O -0.304098 4 C 0.730540 5 C -0.300138 6 C 0.366376 7 N -0.250498 8 N -0.571607 9 C 0.776441 10 N -0.657762 11 C 0.873985 12 N -0.483749 18 N -0.581478 21 O -0.660643 22 C 0.434392 23 N -0.459058 25 C 0.270228 26 C 0.234334 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147253975 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 20.81 Shift= 11.213175 5.561174 3.765047 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 2.10D+01 NSMCal= 5050 NSMKep= 3815 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 38. PRISM was handed 2146910981 working-precision words and 3815 shell-pairs IPart= 0 NShTot= 3815 NBatch= 57 AvBLen= 66.9 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 39. Electronic moments (au): -132.00000000 -2.91428624 -2.04198479 -0.34488088 -4343.04283743 -1291.92212155 -249.44079220 -5.89387485 -2.60761053 0.02102570 7157.66456939 -1834.23519404 -3.22929580 -1309.92528092 5924.26874242 -903.66195158 -268.60290754 362.87613994 -303.94936206 -346.51037761 -277263.89924723 -33343.73189984 -1583.48486955 214.18807246 12919.24213612 -103.47766934 623.65762002 122.59552614 142.40636598 -33076.17175134 -10891.02243833 -2476.16753753 479.55446002 -227.67535199 1559.26621368 Electronic spatial extent (au): = 5884.4058 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 132.00000000 -0.00000000 0.00000000 -0.00000000 4289.07828400 1205.38132780 168.88091577 -0.00000000 -0.00000000 -0.00000000 -7399.43184419 1656.25204252 7.24405993 1349.87188644 -5982.43118248 887.64982246 254.14596344 -359.93752377 326.04196576 362.39411215 263675.82649836 28378.14339155 724.81951247 -447.11410216 -13082.99441995 -195.32381266 -726.64267312 -137.47452334 -182.08830896 30413.15062884 8181.54399501 1618.22163530 -553.34489217 313.72400406 -1555.18589050 Total moments (au): -0.00000000 -2.91428624 -2.04198479 -0.34488088 -53.96455343 -86.54079375 -80.55987643 -5.89387485 -2.60761053 0.02102570 -241.76727480 -177.98315152 4.01476413 39.94660552 -58.16244006 -16.01212913 -14.45694410 2.93861617 22.09260369 15.88373454 -13588.07274887 -4965.58850830 -858.66535708 -232.92602970 -163.75228383 -298.80148200 -102.98505310 -14.87899719 -39.68194298 -2663.02112250 -2709.47844332 -857.94590223 -73.79043215 86.04865207 4.08032318 Traceless Quadrup. (au): 19.72385444 -12.85238588 -6.87146856 -5.89387485 -2.60761053 0.02102570 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4074 Y= -5.1902 Z= -0.8766 Tot= 9.0871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5842 YY= -116.4003 ZZ= -108.3558 XY= -7.9275 XZ= -3.5073 YZ= 0.0283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5293 YY= -17.2869 ZZ= -9.2424 XY= -7.9275 XZ= -3.5073 YZ= 0.0283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -172.0806 YYY= -126.6816 ZZZ= 2.8576 XYY= 28.4325 XXY= -41.3978 XXZ= -11.3968 XZZ= -10.2899 YZZ= 2.0916 YYZ= 15.7247 XYZ= 11.3054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5117.9198 YYYY= -1870.2787 ZZZZ= -323.4145 XXXY= -87.7311 XXXZ= -61.6770 YYYX= -112.5430 YYYZ= -38.7891 ZZZX= -5.6041 ZZZY= -14.9461 XXYY= -1003.0215 XXZZ= -1020.5195 YYZZ= -323.1436 XXYZ= -27.7930 YYXZ= 32.4100 ZZXY= 1.5368 N-N= 1.310951801188D+03 E-N=-4.641506921283D+03 KE= 8.604764410766D+02 Entering OneElI... OneElI was handed 2147297396 working-precision words. Calculate electrostatic properties NBasis = 298 MinDer = 0 MaxDer = 0 NGrid = 32 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 20.81 Shift= 11.213175 5.561174 3.765047 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.72D+01 NSMCal= 5050 NSMKep= 3338 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 89. PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs PRISM was handed 178821542 working-precision words and 3338 shell-pairs IPart= 2 NShTot= 9376 NBatch= 293 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 3 NShTot= 9312 NBatch= 291 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 8640 NBatch= 270 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 10 NShTot= 8320 NBatch= 260 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 8 NShTot= 8480 NBatch= 265 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 4 NShTot= 9088 NBatch= 284 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 5 NShTot= 8992 NBatch= 281 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 11 NShTot= 8288 NBatch= 259 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 6 NShTot= 8800 NBatch= 275 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 1 NShTot= 9536 NBatch= 298 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 9 NShTot= 8384 NBatch= 262 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 0 NShTot= 9600 NBatch= 300 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1069. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.256479 -0.101756 -0.154723 2 Atom -0.020788 0.009358 0.011431 3 Atom 1.462065 -0.880749 -0.581317 4 Atom 0.202462 0.355707 -0.558169 5 Atom -0.044290 0.100955 -0.056664 6 Atom 0.109255 0.185582 -0.294837 7 Atom 0.970483 -0.617391 -0.353092 8 Atom -0.503048 -0.420858 0.923906 9 Atom -0.010858 0.287301 -0.276444 10 Atom -0.617962 0.871748 -0.253786 11 Atom 0.315833 -0.041439 -0.274394 12 Atom -0.180973 -0.419267 0.600240 13 Atom -0.070180 -0.015259 0.085439 14 Atom 0.100315 -0.243057 0.142741 15 Atom 0.119582 0.109513 -0.229095 16 Atom -0.081926 0.001464 0.080462 17 Atom 0.136553 -0.286717 0.150164 18 Atom -0.476946 0.883316 -0.406369 19 Atom 0.119089 -0.267664 0.148574 20 Atom -0.307692 0.056005 0.251686 21 Atom 1.818168 -1.528435 -0.289734 22 Atom 0.178235 0.229881 -0.408116 23 Atom 0.304708 -0.043992 -0.260716 24 Atom 0.129603 -0.284888 0.155285 25 Atom 0.184710 -0.292981 0.108270 26 Atom -0.174613 0.058702 0.115911 27 Atom 0.059176 0.092674 -0.151849 28 Atom -0.199605 0.054212 0.145394 29 Atom 0.034936 0.095748 -0.130683 30 Atom 0.044954 0.103162 -0.148116 31 Atom 0.019067 0.111224 -0.130291 32 Atom 0.129842 -0.281937 0.152095 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.169818 -0.097590 0.120650 2 Atom 0.032337 0.044334 0.012351 3 Atom 1.143911 -0.698793 0.578031 4 Atom -0.209918 0.145827 0.005231 5 Atom 0.036595 0.086723 -0.025844 6 Atom 0.035512 0.052329 0.104382 7 Atom -0.547007 0.009815 -0.116599 8 Atom -0.129463 -0.235566 -0.229970 9 Atom -0.016634 0.053912 0.149777 10 Atom -0.099577 -0.028938 0.196423 11 Atom -0.060987 0.134656 0.051986 12 Atom 0.077741 -0.499590 -0.303580 13 Atom -0.163810 -0.106324 -0.081499 14 Atom 0.129202 0.010513 -0.006986 15 Atom 0.030474 -0.083766 0.120294 16 Atom -0.176766 -0.113065 -0.094621 17 Atom 0.177958 -0.004649 -0.010045 18 Atom -0.191867 -0.382996 -0.183705 19 Atom -0.138629 -0.033488 -0.109659 20 Atom 0.276783 -0.123800 0.036205 21 Atom -0.436547 0.623256 1.121061 22 Atom -0.091230 -0.196455 -0.218064 23 Atom 0.297037 0.609963 0.323442 24 Atom -0.029711 0.004896 0.009169 25 Atom -0.080012 -0.012937 -0.007270 26 Atom 0.119809 0.001311 -0.005295 27 Atom -0.061653 0.174616 0.108130 28 Atom 0.159188 0.010669 -0.006989 29 Atom -0.064702 -0.187319 -0.091511 30 Atom -0.052364 0.166176 0.113323 31 Atom -0.057209 -0.176360 -0.104736 32 Atom -0.027416 0.004747 -0.002303 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8132 3.905 1.394 1.303 0.2842 0.9308 0.2298 7 N(14) Bbb -0.3288 1.579 0.563 0.527 -0.0961 -0.2108 0.9728 Bcc 1.1420 -5.485 -1.957 -1.829 0.9539 -0.2985 0.0295 Baa -0.6649 3.193 1.139 1.065 0.7738 0.6005 0.2016 8 N(14) Bbb -0.3274 1.573 0.561 0.525 -0.6174 0.7861 0.0282 Bcc 0.9923 -4.766 -1.701 -1.590 -0.1416 -0.1464 0.9791 Baa -0.6253 3.003 1.072 1.002 0.9971 0.0603 0.0458 10 N(14) Bbb -0.2867 1.377 0.491 0.459 -0.0349 -0.1700 0.9848 Bcc 0.9120 -4.380 -1.563 -1.461 -0.0672 0.9836 0.1674 Baa -0.5269 2.531 0.903 0.844 0.3814 0.8361 0.3942 12 N(14) Bbb -0.3876 1.862 0.664 0.621 0.8248 -0.5004 0.2633 Bcc 0.9146 -4.392 -1.567 -1.465 -0.4175 -0.2247 0.8805 Baa -0.8666 4.162 1.485 1.388 0.7297 0.1500 0.6671 18 N(14) Bbb -0.0571 0.274 0.098 0.091 -0.6755 0.0062 0.7374 Bcc 0.9237 -4.436 -1.583 -1.480 -0.1065 0.9887 -0.1059 Baa -0.6757 3.245 1.158 1.082 -0.4666 -0.2193 0.8568 23 N(14) Bbb -0.2134 1.025 0.366 0.342 -0.4701 0.8821 -0.0303 Bcc 0.8891 -4.270 -1.524 -1.424 0.7492 0.4169 0.5147 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 5 18:51:14 2024, MaxMem= 2147483648 cpu: 3.9 elap: 0.3 FitSet: NAtFit= 32 NAtPot= 32 NAtFrz= 0 MDM= 36 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 6 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 7 1.50 9 6 1.50 10 7 1.50 11 6 1.50 12 7 1.50 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 7 1.50 19 1 1.20 20 1 1.20 21 8 1.40 22 6 1.50 23 7 1.50 24 1 1.20 25 6 1.50 26 6 1.50 27 1 1.20 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 3.024895 -1.591351 -0.083564 Atomic Center 2 is at 4.292460 -1.683680 -0.971167 Atomic Center 3 is at 3.385209 -1.998902 1.235111 Atomic Center 4 is at 0.037116 2.166232 0.261211 Atomic Center 5 is at 1.249411 1.408130 0.210845 Atomic Center 6 is at 2.596308 1.831216 0.441213 Atomic Center 7 is at 3.374271 0.819465 0.313966 Atomic Center 8 is at 2.581945 -0.257162 0.004024 Atomic Center 9 is at 1.270247 0.141605 -0.062501 Atomic Center 10 is at 0.148998 -0.599238 -0.364194 Atomic Center 11 is at -0.975622 -0.003844 -0.469509 Atomic Center 12 is at -1.094104 1.425264 -0.251902 Atomic Center 13 is at 2.224950 -2.242252 -0.472913 Atomic Center 14 is at 4.646026 -2.726567 -1.001026 Atomic Center 15 is at 4.054684 -1.350583 -1.992377 Atomic Center 16 is at 5.079065 -1.040008 -0.550597 Atomic Center 17 is at 3.729431 -2.942847 1.223367 Atomic Center 18 is at -2.075867 -0.767301 -0.795233 Atomic Center 19 is at 2.897859 2.825020 0.683368 Atomic Center 20 is at -1.939011 1.896817 -0.418455 Atomic Center 21 is at 0.118185 3.558945 -0.043707 Atomic Center 22 is at -3.362662 -0.191628 -0.809135 Atomic Center 23 is at -4.027646 -0.639984 0.398974 Atomic Center 24 is at -3.275650 0.901268 -0.784155 Atomic Center 25 is at -4.136353 -2.103517 0.382430 Atomic Center 26 is at -5.364393 -0.060031 0.452737 Atomic Center 27 is at -4.644058 -2.439839 1.291546 Atomic Center 28 is at -3.135920 -2.552035 0.337116 Atomic Center 29 is at -4.710485 -2.411520 -0.499172 Atomic Center 30 is at -5.872876 -0.398647 1.364705 Atomic Center 31 is at -5.933757 -0.380651 -0.428596 Atomic Center 32 is at -5.289020 1.035404 0.461161 ESP Fit Center 33 is at 1.329547 -2.009217 1.083133 ESP Fit Center 34 is at 2.328926 -1.189533 -2.023711 ESP Fit Center 35 is at 2.221259 -1.591351 -2.023711 ESP Fit Center 36 is at 5.380373 -2.105140 0.774919 ESP Fit Center 37 is at 5.541658 -2.486491 0.513757 ESP Fit Center 38 is at 5.838542 -2.495127 0.195530 ESP Fit Center 39 is at 6.352109 -2.093370 -0.971167 ESP Fit Center 40 is at 4.604348 0.352217 -1.380857 ESP Fit Center 41 is at 6.309948 -2.098285 -1.380857 ESP Fit Center 42 is at 6.232607 -1.683680 -1.774803 ESP Fit Center 43 is at 4.811504 0.185748 -1.774803 ESP Fit Center 44 is at 3.203674 -3.289519 -1.774803 ESP Fit Center 45 is at 6.187247 -2.100755 -1.774803 ESP Fit Center 46 is at 6.038546 -1.683680 -2.137865 ESP Fit Center 47 is at 5.987808 -1.265815 -2.137865 ESP Fit Center 48 is at 5.838542 -0.872234 -2.137865 ESP Fit Center 49 is at 5.599424 -0.525811 -2.137865 ESP Fit Center 50 is at 2.746377 -2.495127 -2.137865 ESP Fit Center 51 is at 2.985495 -2.841550 -2.137865 ESP Fit Center 52 is at 3.300570 -3.120681 -2.137865 ESP Fit Center 53 is at 5.987808 -2.101546 -2.137865 ESP Fit Center 54 is at 5.777384 -1.683680 -2.456092 ESP Fit Center 55 is at 5.717234 -1.265329 -2.456092 ESP Fit Center 56 is at 3.320041 -2.805911 -2.456092 ESP Fit Center 57 is at 3.675600 -3.034415 -2.456092 ESP Fit Center 58 is at 5.541658 -2.486491 -2.456092 ESP Fit Center 59 is at 5.717234 -2.102032 -2.456092 ESP Fit Center 60 is at 4.400109 -2.845401 -2.717253 ESP Fit Center 61 is at 4.812502 -2.728065 -2.717253 ESP Fit Center 62 is at 5.154660 -2.469679 -2.717253 ESP Fit Center 63 is at 5.380373 -2.105140 -2.717253 ESP Fit Center 64 is at 3.385209 -1.998902 3.195111 ESP Fit Center 65 is at 3.792715 -1.998902 3.152280 ESP Fit Center 66 is at 3.588962 -1.645991 3.152280 ESP Fit Center 67 is at 3.181455 -1.645991 3.152280 ESP Fit Center 68 is at 2.977702 -1.998902 3.152280 ESP Fit Center 69 is at 3.181455 -2.351813 3.152280 ESP Fit Center 70 is at 3.588962 -2.351813 3.152280 ESP Fit Center 71 is at 4.182412 -1.998902 3.025660 ESP Fit Center 72 is at 4.075607 -1.600300 3.025660 ESP Fit Center 73 is at 3.783810 -1.308503 3.025660 ESP Fit Center 74 is at 3.385209 -1.201698 3.025660 ESP Fit Center 75 is at 2.986607 -1.308503 3.025660 ESP Fit Center 76 is at 2.694810 -1.600300 3.025660 ESP Fit Center 77 is at 2.588005 -1.998902 3.025660 ESP Fit Center 78 is at 2.694810 -2.397504 3.025660 ESP Fit Center 79 is at 2.986607 -2.689301 3.025660 ESP Fit Center 80 is at 3.385209 -2.796106 3.025660 ESP Fit Center 81 is at 3.783810 -2.689301 3.025660 ESP Fit Center 82 is at 4.075607 -2.397504 3.025660 ESP Fit Center 83 is at 4.537268 -1.998902 2.820784 ESP Fit Center 84 is at 4.459472 -1.582730 2.820784 ESP Fit Center 85 is at 4.236591 -1.222765 2.820784 ESP Fit Center 86 is at 3.898725 -0.967621 2.820784 ESP Fit Center 87 is at 3.491507 -0.851757 2.820784 ESP Fit Center 88 is at 3.069933 -0.890822 2.820784 ESP Fit Center 89 is at 2.690938 -1.079539 2.820784 ESP Fit Center 90 is at 2.405708 -1.392421 2.820784 ESP Fit Center 91 is at 2.252765 -1.787212 2.820784 ESP Fit Center 92 is at 2.252765 -2.210592 2.820784 ESP Fit Center 93 is at 2.405708 -2.605383 2.820784 ESP Fit Center 94 is at 2.690938 -2.918265 2.820784 ESP Fit Center 95 is at 3.069933 -3.106982 2.820784 ESP Fit Center 96 is at 4.236591 -2.775039 2.820784 ESP Fit Center 97 is at 4.459472 -2.415074 2.820784 ESP Fit Center 98 is at 4.841772 -1.998902 2.546607 ESP Fit Center 99 is at 4.782771 -1.588541 2.546607 ESP Fit Center 100 is at 4.610548 -1.211424 2.546607 ESP Fit Center 101 is at 4.339055 -0.898104 2.546607 ESP Fit Center 102 is at 3.990287 -0.673965 2.546607 ESP Fit Center 103 is at 3.592499 -0.557164 2.546607 ESP Fit Center 104 is at 3.177918 -0.557164 2.546607 ESP Fit Center 105 is at 2.780130 -0.673965 2.546607 ESP Fit Center 106 is at 2.431362 -0.898104 2.546607 ESP Fit Center 107 is at 2.159869 -1.211424 2.546607 ESP Fit Center 108 is at 1.987646 -1.588541 2.546607 ESP Fit Center 109 is at 1.928645 -1.998902 2.546607 ESP Fit Center 110 is at 1.987646 -2.409263 2.546607 ESP Fit Center 111 is at 2.159869 -2.786380 2.546607 ESP Fit Center 112 is at 2.431362 -3.099700 2.546607 ESP Fit Center 113 is at 4.782771 -2.409263 2.546607 ESP Fit Center 114 is at 5.082618 -1.998902 2.215111 ESP Fit Center 115 is at 5.029291 -1.576773 2.215111 ESP Fit Center 116 is at 4.872660 -1.181169 2.215111 ESP Fit Center 117 is at 4.622567 -0.836945 2.215111 ESP Fit Center 118 is at 4.294726 -0.565732 2.215111 ESP Fit Center 119 is at 3.909737 -0.384569 2.215111 ESP Fit Center 120 is at 3.491790 -0.304842 2.215111 ESP Fit Center 121 is at 3.067146 -0.331558 2.215111 ESP Fit Center 122 is at 2.662487 -0.463040 2.215111 ESP Fit Center 123 is at 2.303239 -0.691025 2.215111 ESP Fit Center 124 is at 2.011975 -1.001190 2.215111 ESP Fit Center 125 is at 1.806997 -1.374044 2.215111 ESP Fit Center 126 is at 1.701183 -1.786160 2.215111 ESP Fit Center 127 is at 1.701183 -2.211644 2.215111 ESP Fit Center 128 is at 1.806997 -2.623760 2.215111 ESP Fit Center 129 is at 2.011975 -2.996614 2.215111 ESP Fit Center 130 is at 2.303239 -3.306779 2.215111 ESP Fit Center 131 is at 5.029291 -2.421031 2.215111 ESP Fit Center 132 is at 5.249279 -1.998902 1.840784 ESP Fit Center 133 is at 5.202543 -1.584107 1.840784 ESP Fit Center 134 is at 5.064678 -1.190112 1.840784 ESP Fit Center 135 is at 4.842598 -0.836673 1.840784 ESP Fit Center 136 is at 4.547438 -0.541513 1.840784 ESP Fit Center 137 is at 1.705739 -1.190112 1.840784 ESP Fit Center 138 is at 1.567874 -1.584107 1.840784 ESP Fit Center 139 is at 1.521138 -1.998902 1.840784 ESP Fit Center 140 is at 1.567874 -2.413697 1.840784 ESP Fit Center 141 is at 1.705739 -2.807692 1.840784 ESP Fit Center 142 is at 1.927819 -3.161131 1.840784 ESP Fit Center 143 is at 2.222979 -3.456291 1.840784 ESP Fit Center 144 is at 5.202543 -2.413697 1.840784 ESP Fit Center 145 is at 5.334471 -1.998902 1.439987 ESP Fit Center 146 is at 5.288899 -1.579868 1.439987 ESP Fit Center 147 is at 5.154312 -1.180428 1.439987 ESP Fit Center 148 is at 4.937003 -0.819258 1.439987 ESP Fit Center 149 is at 4.647135 -0.513248 1.439987 ESP Fit Center 150 is at 1.447372 -1.788150 1.439987 ESP Fit Center 151 is at 1.447372 -2.209654 1.439987 ESP Fit Center 152 is at 1.537983 -2.621305 1.439987 ESP Fit Center 153 is at 1.714969 -3.003852 1.439987 ESP Fit Center 154 is at 1.970052 -3.339409 1.439987 ESP Fit Center 155 is at 5.334471 -1.998902 1.030235 ESP Fit Center 156 is at 5.288899 -1.579868 1.030235 ESP Fit Center 157 is at 1.537983 -2.621305 1.030235 ESP Fit Center 158 is at 1.714969 -3.003852 1.030235 ESP Fit Center 159 is at 1.970052 -3.339409 1.030235 ESP Fit Center 160 is at 0.037116 2.166232 2.361211 ESP Fit Center 161 is at 0.446806 2.166232 2.320860 ESP Fit Center 162 is at 0.241961 2.521033 2.320860 ESP Fit Center 163 is at -0.167729 2.521033 2.320860 ESP Fit Center 164 is at -0.372574 2.166232 2.320860 ESP Fit Center 165 is at -0.167729 1.811430 2.320860 ESP Fit Center 166 is at 0.241961 1.811430 2.320860 ESP Fit Center 167 is at 0.840751 2.166232 2.201358 ESP Fit Center 168 is at 0.733085 2.568049 2.201358 ESP Fit Center 169 is at 0.438934 2.862200 2.201358 ESP Fit Center 170 is at 0.037116 2.969867 2.201358 ESP Fit Center 171 is at -0.364701 2.862200 2.201358 ESP Fit Center 172 is at -0.658852 2.568049 2.201358 ESP Fit Center 173 is at -0.766519 2.166232 2.201358 ESP Fit Center 174 is at -0.658852 1.764414 2.201358 ESP Fit Center 175 is at -0.364701 1.470263 2.201358 ESP Fit Center 176 is at 0.037116 1.362596 2.201358 ESP Fit Center 177 is at 0.438934 1.470263 2.201358 ESP Fit Center 178 is at 1.125029 2.587691 2.007297 ESP Fit Center 179 is at 0.899316 2.952231 2.007297 ESP Fit Center 180 is at 0.557158 3.210616 2.007297 ESP Fit Center 181 is at 0.144765 3.327952 2.007297 ESP Fit Center 182 is at -0.282166 3.288391 2.007297 ESP Fit Center 183 is at -0.665976 3.097276 2.007297 ESP Fit Center 184 is at -0.954830 2.780419 2.007297 ESP Fit Center 185 is at -1.109716 2.380612 2.007297 ESP Fit Center 186 is at -1.109716 1.951851 2.007297 ESP Fit Center 187 is at -0.954830 1.552044 2.007297 ESP Fit Center 188 is at -0.665976 1.235187 2.007297 ESP Fit Center 189 is at -0.282166 1.044072 2.007297 ESP Fit Center 190 is at 0.144765 1.004511 2.007297 ESP Fit Center 191 is at 1.286314 2.969042 1.746135 ESP Fit Center 192 is at 1.009535 3.288462 1.746135 ESP Fit Center 193 is at -0.935302 3.288462 1.746135 ESP Fit Center 194 is at -1.212082 2.969042 1.746135 ESP Fit Center 195 is at -1.387658 2.584583 1.746135 ESP Fit Center 196 is at -1.447808 2.166232 1.746135 ESP Fit Center 197 is at -0.579744 0.815497 1.746135 ESP Fit Center 198 is at -0.174211 0.696422 1.746135 ESP Fit Center 199 is at -1.269848 3.324101 1.427908 ESP Fit Center 200 is at -1.508966 2.977678 1.427908 ESP Fit Center 201 is at -1.658232 2.584097 1.427908 ESP Fit Center 202 is at -1.625313 3.166482 1.064846 ESP Fit Center 203 is at 0.733085 2.568049 -1.678936 ESP Fit Center 204 is at 0.446806 2.166232 -1.798438 ESP Fit Center 205 is at 0.241961 2.521033 -1.798438 ESP Fit Center 206 is at -0.167729 2.521033 -1.798438 ESP Fit Center 207 is at 1.249411 1.408130 2.310845 ESP Fit Center 208 is at 1.454256 1.762932 2.270495 ESP Fit Center 209 is at 1.044566 1.762932 2.270495 ESP Fit Center 210 is at 0.839721 1.408130 2.270495 ESP Fit Center 211 is at 1.044566 1.053328 2.270495 ESP Fit Center 212 is at 1.454256 1.053328 2.270495 ESP Fit Center 213 is at 1.249411 2.211765 2.150993 ESP Fit Center 214 is at 0.553442 1.006312 2.150993 ESP Fit Center 215 is at 0.847593 0.712161 2.150993 ESP Fit Center 216 is at 1.249411 0.604495 2.150993 ESP Fit Center 217 is at 1.651228 0.712161 2.150993 ESP Fit Center 218 is at 0.257465 0.793943 1.956932 ESP Fit Center 219 is at 0.546318 0.477085 1.956932 ESP Fit Center 220 is at 0.000213 0.605319 1.695770 ESP Fit Center 221 is at 1.769453 2.452515 -1.535241 ESP Fit Center 222 is at 1.357060 2.569851 -1.535241 ESP Fit Center 223 is at 2.053046 1.408130 -1.729302 ESP Fit Center 224 is at 1.945379 1.809948 -1.729302 ESP Fit Center 225 is at 1.651228 2.104098 -1.729302 ESP Fit Center 226 is at 1.249411 2.211765 -1.729302 ESP Fit Center 227 is at 0.847593 2.104098 -1.729302 ESP Fit Center 228 is at 0.445776 1.408130 -1.729302 ESP Fit Center 229 is at 1.659100 1.408130 -1.848804 ESP Fit Center 230 is at 1.454256 1.762932 -1.848804 ESP Fit Center 231 is at 1.044566 1.762932 -1.848804 ESP Fit Center 232 is at 0.839721 1.408130 -1.848804 ESP Fit Center 233 is at 1.249411 1.408130 -1.889155 ESP Fit Center 234 is at 2.596308 1.831216 2.541213 ESP Fit Center 235 is at 3.005997 1.831216 2.500863 ESP Fit Center 236 is at 2.801153 2.186018 2.500863 ESP Fit Center 237 is at 2.391463 2.186018 2.500863 ESP Fit Center 238 is at 2.186618 1.831216 2.500863 ESP Fit Center 239 is at 2.391463 1.476415 2.500863 ESP Fit Center 240 is at 2.801153 1.476415 2.500863 ESP Fit Center 241 is at 3.399943 1.831216 2.381360 ESP Fit Center 242 is at 3.292276 2.233034 2.381360 ESP Fit Center 243 is at 2.998125 2.527185 2.381360 ESP Fit Center 244 is at 2.596308 2.634851 2.381360 ESP Fit Center 245 is at 2.194490 2.527185 2.381360 ESP Fit Center 246 is at 1.900339 2.233034 2.381360 ESP Fit Center 247 is at 1.792673 1.831216 2.381360 ESP Fit Center 248 is at 1.900339 1.429399 2.381360 ESP Fit Center 249 is at 2.194490 1.135248 2.381360 ESP Fit Center 250 is at 2.596308 1.027581 2.381360 ESP Fit Center 251 is at 2.998125 1.135248 2.381360 ESP Fit Center 252 is at 3.292276 1.429399 2.381360 ESP Fit Center 253 is at 3.763005 1.831216 2.187300 ESP Fit Center 254 is at 3.684221 2.252676 2.187300 ESP Fit Center 255 is at 1.893215 2.762261 2.187300 ESP Fit Center 256 is at 1.604362 2.445403 2.187300 ESP Fit Center 257 is at 1.893215 0.900172 2.187300 ESP Fit Center 258 is at 2.277026 0.709057 2.187300 ESP Fit Center 259 is at 4.021082 2.249568 1.926138 ESP Fit Center 260 is at 1.623889 2.953447 1.926138 ESP Fit Center 261 is at 1.347110 2.634027 1.926138 ESP Fit Center 262 is at 4.291656 2.249082 1.607911 ESP Fit Center 263 is at 4.489038 2.643451 0.031524 ESP Fit Center 264 is at 4.357138 2.645863 -0.362422 ESP Fit Center 265 is at 4.142390 2.642663 -0.725484 ESP Fit Center 266 is at 3.903272 2.989086 -0.725484 ESP Fit Center 267 is at 1.977137 3.463835 -0.725484 ESP Fit Center 268 is at 3.845506 2.634027 -1.043711 ESP Fit Center 269 is at 3.568726 2.953447 -1.043711 ESP Fit Center 270 is at 3.213168 3.181951 -1.043711 ESP Fit Center 271 is at 2.807635 3.301026 -1.043711 ESP Fit Center 272 is at 2.384981 3.301026 -1.043711 ESP Fit Center 273 is at 1.979448 3.181951 -1.043711 ESP Fit Center 274 is at 3.684221 2.252676 -1.304873 ESP Fit Center 275 is at 3.458508 2.617215 -1.304873 ESP Fit Center 276 is at 3.116350 2.875601 -1.304873 ESP Fit Center 277 is at 2.703957 2.992937 -1.304873 ESP Fit Center 278 is at 2.277026 2.953376 -1.304873 ESP Fit Center 279 is at 1.893215 2.762261 -1.304873 ESP Fit Center 280 is at 3.292276 2.233034 -1.498934 ESP Fit Center 281 is at 2.998125 2.527185 -1.498934 ESP Fit Center 282 is at 2.596308 2.634851 -1.498934 ESP Fit Center 283 is at 2.194490 2.527185 -1.498934 ESP Fit Center 284 is at 3.005997 1.831216 -1.618436 ESP Fit Center 285 is at 2.801153 2.186018 -1.618436 ESP Fit Center 286 is at 2.391463 2.186018 -1.618436 ESP Fit Center 287 is at 2.391463 1.476415 -1.618436 ESP Fit Center 288 is at 2.801153 1.476415 -1.618436 ESP Fit Center 289 is at 2.596308 1.831216 -1.658787 ESP Fit Center 290 is at 3.374271 0.819465 2.413966 ESP Fit Center 291 is at 3.783960 0.819465 2.373615 ESP Fit Center 292 is at 3.579115 1.174267 2.373615 ESP Fit Center 293 is at 3.169426 1.174267 2.373615 ESP Fit Center 294 is at 2.964581 0.819465 2.373615 ESP Fit Center 295 is at 3.169426 0.464664 2.373615 ESP Fit Center 296 is at 3.579115 0.464664 2.373615 ESP Fit Center 297 is at 4.177906 0.819465 2.254113 ESP Fit Center 298 is at 4.070239 1.221283 2.254113 ESP Fit Center 299 is at 3.776088 1.515434 2.254113 ESP Fit Center 300 is at 2.678302 0.417648 2.254113 ESP Fit Center 301 is at 2.972453 0.123497 2.254113 ESP Fit Center 302 is at 3.374271 0.015830 2.254113 ESP Fit Center 303 is at 3.776088 0.123497 2.254113 ESP Fit Center 304 is at 4.070239 0.417648 2.254113 ESP Fit Center 305 is at 4.540968 0.819465 2.060052 ESP Fit Center 306 is at 4.462184 1.240925 2.060052 ESP Fit Center 307 is at 4.236470 1.605464 2.060052 ESP Fit Center 308 is at 2.382324 0.205278 2.060052 ESP Fit Center 309 is at 3.894312 -0.224919 2.060052 ESP Fit Center 310 is at 4.236470 0.033466 2.060052 ESP Fit Center 311 is at 4.462184 0.398006 2.060052 ESP Fit Center 312 is at 4.859195 0.819465 1.798890 ESP Fit Center 313 is at 4.799045 1.237817 1.798890 ESP Fit Center 314 is at 4.623468 1.622276 1.798890 ESP Fit Center 315 is at 4.346689 1.941696 1.798890 ESP Fit Center 316 is at 4.346689 -0.302766 1.798890 ESP Fit Center 317 is at 4.623468 0.016655 1.798890 ESP Fit Center 318 is at 4.799045 0.401114 1.798890 ESP Fit Center 319 is at 5.120357 0.819465 1.480664 ESP Fit Center 320 is at 5.069619 1.237331 1.480664 ESP Fit Center 321 is at 4.920353 1.630912 1.480664 ESP Fit Center 322 is at 4.681235 1.977335 1.480664 ESP Fit Center 323 is at 4.681235 -0.338404 1.480664 ESP Fit Center 324 is at 4.920353 0.008019 1.480664 ESP Fit Center 325 is at 5.069619 0.401600 1.480664 ESP Fit Center 326 is at 5.314418 0.819465 1.117601 ESP Fit Center 327 is at 5.269058 1.236540 1.117601 ESP Fit Center 328 is at 5.135100 1.634112 1.117601 ESP Fit Center 329 is at 4.918808 1.993592 1.117601 ESP Fit Center 330 is at 4.630295 2.298172 1.117601 ESP Fit Center 331 is at 4.918808 -0.354662 1.117601 ESP Fit Center 332 is at 5.135100 0.004819 1.117601 ESP Fit Center 333 is at 5.269058 0.402391 1.117601 ESP Fit Center 334 is at 5.433920 0.819465 0.723656 ESP Fit Center 335 is at 5.391759 1.234070 0.723656 ESP Fit Center 336 is at 5.267001 1.631700 0.723656 ESP Fit Center 337 is at 5.064755 1.996077 0.723656 ESP Fit Center 338 is at 4.793301 2.312284 0.723656 ESP Fit Center 339 is at 5.391759 0.404861 0.723656 ESP Fit Center 340 is at 5.474271 0.819465 0.313966 ESP Fit Center 341 is at 5.433920 1.229155 0.313966 ESP Fit Center 342 is at 5.314418 1.623100 0.313966 ESP Fit Center 343 is at 5.120357 1.986163 0.313966 ESP Fit Center 344 is at 4.859195 2.304390 0.313966 ESP Fit Center 345 is at 5.433920 0.409776 0.313966 ESP Fit Center 346 is at 5.433920 0.819465 -0.095724 ESP Fit Center 347 is at 5.391759 1.234070 -0.095724 ESP Fit Center 348 is at 5.267001 1.631700 -0.095724 ESP Fit Center 349 is at 5.064755 1.996077 -0.095724 ESP Fit Center 350 is at 4.793301 2.312284 -0.095724 ESP Fit Center 351 is at 5.314418 0.819465 -0.489669 ESP Fit Center 352 is at 5.269058 1.236540 -0.489669 ESP Fit Center 353 is at 5.135100 1.634112 -0.489669 ESP Fit Center 354 is at 4.918808 1.993592 -0.489669 ESP Fit Center 355 is at 4.630295 2.298172 -0.489669 ESP Fit Center 356 is at 5.120357 0.819465 -0.852731 ESP Fit Center 357 is at 5.069619 1.237331 -0.852731 ESP Fit Center 358 is at 4.920353 1.630912 -0.852731 ESP Fit Center 359 is at 4.681235 1.977335 -0.852731 ESP Fit Center 360 is at 4.366161 2.256466 -0.852731 ESP Fit Center 361 is at 4.859195 0.819465 -1.170958 ESP Fit Center 362 is at 4.799045 1.237817 -1.170958 ESP Fit Center 363 is at 4.623468 1.622276 -1.170958 ESP Fit Center 364 is at 4.346689 1.941696 -1.170958 ESP Fit Center 365 is at 3.991130 2.170200 -1.170958 ESP Fit Center 366 is at 4.540968 0.819465 -1.432120 ESP Fit Center 367 is at 4.462184 1.240925 -1.432120 ESP Fit Center 368 is at 4.236470 1.605464 -1.432120 ESP Fit Center 369 is at 3.894312 1.863850 -1.432120 ESP Fit Center 370 is at 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is at 2.689594 0.904559 -1.742063 ESP Fit Center 390 is at 3.277913 0.144656 -1.936123 ESP Fit Center 391 is at 2.983763 0.438807 -1.936123 ESP Fit Center 392 is at 2.581945 0.546473 -1.936123 ESP Fit Center 393 is at 2.180127 0.438807 -1.936123 ESP Fit Center 394 is at 1.885976 -0.658979 -1.936123 ESP Fit Center 395 is at 2.180127 -0.953130 -1.936123 ESP Fit Center 396 is at 2.786790 0.097640 -2.055625 ESP Fit Center 397 is at 2.377100 0.097640 -2.055625 ESP Fit Center 398 is at 2.172255 -0.257162 -2.055625 ESP Fit Center 399 is at 2.377100 -0.611963 -2.055625 ESP Fit Center 400 is at 2.581945 -0.257162 -2.095976 ESP Fit Center 401 is at 1.270247 0.141605 2.037499 ESP Fit Center 402 is at 1.679936 0.141605 1.997148 ESP Fit Center 403 is at 0.860557 0.141605 1.997148 ESP Fit Center 404 is at 1.065402 -0.213197 1.997148 ESP Fit Center 405 is at 1.475091 -0.213197 1.997148 ESP Fit Center 406 is at 0.466611 0.141605 1.877646 ESP Fit Center 407 is at 0.574278 -0.260213 1.877646 ESP Fit Center 408 is at 0.868429 -0.554363 1.877646 ESP Fit Center 409 is at 1.270247 -0.662030 1.877646 ESP Fit Center 410 is at 1.672064 -0.554363 1.877646 ESP Fit Center 411 is at 0.123414 0.355985 1.683585 ESP Fit Center 412 is at 0.123414 -0.072775 1.683585 ESP Fit Center 413 is at 0.950965 -0.980555 1.683585 ESP Fit Center 414 is at 1.377896 -1.020116 1.683585 ESP Fit Center 415 is at 1.058920 -1.328205 1.422423 ESP Fit Center 416 is at 2.132446 0.927604 -1.808588 ESP Fit Center 417 is at 1.790288 1.185990 -1.808588 ESP Fit Center 418 is at 0.567154 1.072650 -1.808588 ESP Fit Center 419 is at 2.073882 0.141605 -2.002649 ESP Fit Center 420 is at 1.966215 0.543423 -2.002649 ESP Fit Center 421 is at 1.672064 0.837574 -2.002649 ESP Fit Center 422 is at 1.270247 0.945240 -2.002649 ESP Fit Center 423 is at 0.868429 0.837574 -2.002649 ESP Fit Center 424 is at 1.672064 -0.554363 -2.002649 ESP Fit Center 425 is at 1.679936 0.141605 -2.122151 ESP Fit Center 426 is at 1.475091 0.496407 -2.122151 ESP Fit Center 427 is at 1.065402 0.496407 -2.122151 ESP Fit Center 428 is at 1.475091 -0.213197 -2.122151 ESP Fit Center 429 is at 1.270247 0.141605 -2.162501 ESP Fit Center 430 is at 0.148998 -0.599238 1.735806 ESP Fit Center 431 is at -0.055847 -0.244436 1.695455 ESP Fit Center 432 is at -0.260691 -0.599238 1.695455 ESP Fit Center 433 is at -0.055847 -0.954040 1.695455 ESP Fit Center 434 is at 0.353843 -0.954040 1.695455 ESP Fit Center 435 is at -0.252819 0.096730 1.575953 ESP Fit Center 436 is at -0.654637 -0.599238 1.575953 ESP Fit Center 437 is at -0.546970 -1.001056 1.575953 ESP Fit Center 438 is at -0.252819 -1.295207 1.575953 ESP Fit Center 439 is at 0.148998 -1.402873 1.575953 ESP Fit Center 440 is at 0.550816 -1.295207 1.575953 ESP Fit Center 441 is at -0.842948 -1.213425 1.381892 ESP Fit Center 442 is at -0.554094 -1.530283 1.381892 ESP Fit Center 443 is at -0.170284 -1.721398 1.381892 ESP Fit Center 444 is at 0.256648 -1.760959 1.381892 ESP Fit Center 445 is at 0.669040 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464 is at 0.668043 -2.468667 0.439441 ESP Fit Center 465 is at -0.758059 -2.448400 0.045495 ESP Fit Center 466 is at -0.367258 -2.593137 0.045495 ESP Fit Center 467 is at 0.044679 -2.656244 0.045495 ESP Fit Center 468 is at 0.460886 -2.635136 0.045495 ESP Fit Center 469 is at -0.654637 -2.539385 -0.364194 ESP Fit Center 470 is at -0.260691 -2.658887 -0.364194 ESP Fit Center 471 is at 0.148998 -2.699238 -0.364194 ESP Fit Center 472 is at 0.558688 -2.658887 -0.364194 ESP Fit Center 473 is at -0.758059 -2.448400 -0.773884 ESP Fit Center 474 is at -0.367258 -2.593137 -0.773884 ESP Fit Center 475 is at 0.044679 -2.656244 -0.773884 ESP Fit Center 476 is at 0.460886 -2.635136 -0.773884 ESP Fit Center 477 is at -0.569124 -2.401590 -1.167830 ESP Fit Center 478 is at -0.164883 -2.513827 -1.167830 ESP Fit Center 479 is at 0.254036 -2.536540 -1.167830 ESP Fit Center 480 is at 0.668043 -2.468667 -1.167830 ESP Fit Center 481 is at -0.470172 -2.231857 -1.530892 ESP Fit Center 482 is at -0.061469 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Center 501 is at 1.236911 -1.020698 -2.110281 ESP Fit Center 502 is at 0.952634 -0.599238 -2.304341 ESP Fit Center 503 is at 0.844967 -0.197421 -2.304341 ESP Fit Center 504 is at 0.550816 0.096730 -2.304341 ESP Fit Center 505 is at 0.148998 0.204397 -2.304341 ESP Fit Center 506 is at -0.546970 -1.001056 -2.304341 ESP Fit Center 507 is at -0.252819 -1.295207 -2.304341 ESP Fit Center 508 is at 0.148998 -1.402873 -2.304341 ESP Fit Center 509 is at 0.550816 -1.295207 -2.304341 ESP Fit Center 510 is at 0.844967 -1.001056 -2.304341 ESP Fit Center 511 is at 0.558688 -0.599238 -2.423843 ESP Fit Center 512 is at 0.353843 -0.244436 -2.423843 ESP Fit Center 513 is at -0.055847 -0.244436 -2.423843 ESP Fit Center 514 is at -0.260691 -0.599238 -2.423843 ESP Fit Center 515 is at -0.055847 -0.954040 -2.423843 ESP Fit Center 516 is at 0.353843 -0.954040 -2.423843 ESP Fit Center 517 is at 0.148998 -0.599238 -2.464194 ESP Fit Center 518 is at -0.975622 -0.003844 1.630491 ESP Fit Center 519 is at 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Fit Center 538 is at -0.455580 1.040540 -2.215596 ESP Fit Center 539 is at -1.678714 0.927200 -2.215596 ESP Fit Center 540 is at -0.171987 -0.003844 -2.409656 ESP Fit Center 541 is at -0.279654 0.397973 -2.409656 ESP Fit Center 542 is at -0.573804 0.692124 -2.409656 ESP Fit Center 543 is at -0.975622 0.799791 -2.409656 ESP Fit Center 544 is at -1.377440 0.692124 -2.409656 ESP Fit Center 545 is at -0.573804 -0.699813 -2.409656 ESP Fit Center 546 is at -0.565932 -0.003844 -2.529158 ESP Fit Center 547 is at -0.770777 0.350957 -2.529158 ESP Fit Center 548 is at -1.180467 0.350957 -2.529158 ESP Fit Center 549 is at -0.770777 -0.358646 -2.529158 ESP Fit Center 550 is at -0.975622 -0.003844 -2.569509 ESP Fit Center 551 is at -1.503794 1.425264 1.807747 ESP Fit Center 552 is at -1.298949 1.070462 1.807747 ESP Fit Center 553 is at -0.889259 1.070462 1.807747 ESP Fit Center 554 is at -1.790072 1.827082 1.688245 ESP Fit Center 555 is at -1.897739 1.425264 1.688245 ESP Fit Center 556 is at 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575 is at -0.882777 2.895074 -1.736827 ESP Fit Center 576 is at -1.305431 2.895074 -1.736827 ESP Fit Center 577 is at 0.072594 1.425264 -1.997988 ESP Fit Center 578 is at -0.006191 1.846724 -1.997988 ESP Fit Center 579 is at -0.231904 2.211263 -1.997988 ESP Fit Center 580 is at -0.574062 2.469649 -1.997988 ESP Fit Center 581 is at -0.986455 2.586984 -1.997988 ESP Fit Center 582 is at -1.413386 2.547423 -1.997988 ESP Fit Center 583 is at -0.290469 1.425264 -2.192049 ESP Fit Center 584 is at -0.398135 1.827082 -2.192049 ESP Fit Center 585 is at -0.692286 2.121232 -2.192049 ESP Fit Center 586 is at -1.094104 2.228899 -2.192049 ESP Fit Center 587 is at -1.495921 2.121232 -2.192049 ESP Fit Center 588 is at -1.790072 1.827082 -2.192049 ESP Fit Center 589 is at -1.897739 1.425264 -2.192049 ESP Fit Center 590 is at -1.790072 1.023446 -2.192049 ESP Fit Center 591 is at -0.684414 1.425264 -2.311551 ESP Fit Center 592 is at -0.889259 1.780066 -2.311551 ESP Fit Center 593 is at -1.298949 1.780066 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1.804950 -3.809713 -0.038097 ESP Fit Center 613 is at 2.224950 -3.865007 -0.038097 ESP Fit Center 614 is at 2.644950 -3.809713 -0.038097 ESP Fit Center 615 is at 0.662925 -2.860701 -0.472913 ESP Fit Center 616 is at 0.865801 -3.229731 -0.472913 ESP Fit Center 617 is at 1.154078 -3.536714 -0.472913 ESP Fit Center 618 is at 1.509641 -3.762361 -0.472913 ESP Fit Center 619 is at 1.910149 -3.892495 -0.472913 ESP Fit Center 620 is at 2.330438 -3.918937 -0.472913 ESP Fit Center 621 is at 2.744098 -3.840027 -0.472913 ESP Fit Center 622 is at 3.125139 -3.660723 -0.472913 ESP Fit Center 623 is at 0.657489 -2.662252 -0.907729 ESP Fit Center 624 is at 0.819602 -3.053630 -0.907729 ESP Fit Center 625 is at 1.077489 -3.389713 -0.907729 ESP Fit Center 626 is at 1.413572 -3.647599 -0.907729 ESP Fit Center 627 is at 1.804950 -3.809713 -0.907729 ESP Fit Center 628 is at 2.224950 -3.865007 -0.907729 ESP Fit Center 629 is at 2.644950 -3.809713 -0.907729 ESP Fit Center 630 is at 3.036328 -3.647599 -0.907729 ESP Fit Center 631 is at 0.786277 -2.459097 -1.312913 ESP Fit Center 632 is at 0.914110 -2.873519 -1.312913 ESP Fit Center 633 is at 1.158416 -3.231851 -1.312913 ESP Fit Center 634 is at 1.497489 -3.502252 -1.312913 ESP Fit Center 635 is at 1.901199 -3.660697 -1.312913 ESP Fit Center 636 is at 2.333676 -3.693106 -1.312913 ESP Fit Center 637 is at 2.756493 -3.596601 -1.312913 ESP Fit Center 638 is at 1.057237 -2.023969 -1.660852 ESP Fit Center 639 is at 1.057237 -2.460535 -1.660852 ESP Fit Center 640 is at 1.214943 -2.867621 -1.660852 ESP Fit Center 641 is at 1.509056 -3.190248 -1.660852 ESP Fit Center 642 is at 1.899855 -3.384843 -1.660852 ESP Fit Center 643 is at 2.334559 -3.425124 -1.660852 ESP Fit Center 644 is at 2.754460 -3.305652 -1.660852 ESP Fit Center 645 is at 1.804950 -1.514791 -1.927835 ESP Fit Center 646 is at 1.497489 -1.822252 -1.927835 ESP Fit Center 647 is at 1.384950 -2.242252 -1.927835 ESP Fit Center 648 is at 1.497489 -2.662252 -1.927835 ESP Fit Center 649 is at 1.804950 -2.969713 -1.927835 ESP Fit Center 650 is at 2.224950 -3.082252 -1.927835 ESP Fit Center 651 is at 2.644950 -2.969713 -1.927835 ESP Fit Center 652 is at 2.442358 -1.865690 -2.095668 ESP Fit Center 653 is at 2.007542 -1.865690 -2.095668 ESP Fit Center 654 is at 1.790134 -2.242252 -2.095668 ESP Fit Center 655 is at 2.007542 -2.618814 -2.095668 ESP Fit Center 656 is at 2.442358 -2.618814 -2.095668 ESP Fit Center 657 is at 2.224950 -2.242252 -2.152913 ESP Fit Center 658 is at 5.486026 -2.726567 0.453896 ESP Fit Center 659 is at 5.373488 -3.146567 0.453896 ESP Fit Center 660 is at 5.833966 -2.726567 0.186913 ESP Fit Center 661 is at 4.755636 -3.909439 0.186913 ESP Fit Center 662 is at 5.175537 -3.789967 0.186913 ESP Fit Center 663 is at 5.523924 -3.526877 0.186913 ESP Fit Center 664 is at 5.753747 -3.155701 0.186913 ESP Fit Center 665 is at 6.100949 -2.726567 -0.161026 ESP Fit Center 666 is at 3.918565 -3.986567 -0.161026 ESP Fit Center 667 is at 4.322276 -4.145012 -0.161026 ESP Fit Center 668 is at 4.754753 -4.177422 -0.161026 ESP Fit Center 669 is at 5.177569 -4.080917 -0.161026 ESP Fit Center 670 is at 5.553156 -3.864072 -0.161026 ESP Fit Center 671 is at 5.848140 -3.546155 -0.161026 ESP Fit Center 672 is at 6.036311 -3.155413 -0.161026 ESP Fit Center 673 is at 6.268782 -2.726567 -0.566210 ESP Fit Center 674 is at 3.498565 -3.874029 -0.566210 ESP Fit Center 675 is at 3.834649 -4.131915 -0.566210 ESP Fit Center 676 is at 4.226026 -4.294029 -0.566210 ESP Fit Center 677 is at 4.646026 -4.349323 -0.566210 ESP Fit Center 678 is at 5.066026 -4.294029 -0.566210 ESP Fit Center 679 is at 5.457404 -4.131915 -0.566210 ESP Fit Center 680 is at 5.793488 -3.874029 -0.566210 ESP Fit Center 681 is at 6.051374 -3.537945 -0.566210 ESP Fit Center 682 is at 6.213488 -3.146567 -0.566210 ESP Fit Center 683 is at 6.326026 -2.726567 -1.001026 ESP Fit Center 684 is at 3.286878 -3.714047 -1.001026 ESP Fit Center 685 is at 3.575154 -4.021030 -1.001026 ESP Fit Center 686 is at 3.930717 -4.246677 -1.001026 ESP Fit Center 687 is at 4.331226 -4.376810 -1.001026 ESP Fit Center 688 is at 4.751514 -4.403252 -1.001026 ESP Fit Center 689 is at 5.165175 -4.324342 -1.001026 ESP Fit Center 690 is at 5.546215 -4.145038 -1.001026 ESP Fit Center 691 is at 5.870694 -3.876607 -1.001026 ESP Fit Center 692 is at 6.118222 -3.535914 -1.001026 ESP Fit Center 693 is at 6.273246 -3.144366 -1.001026 ESP Fit Center 694 is at 6.268782 -2.726567 -1.435842 ESP Fit Center 695 is at 3.240679 -3.537945 -1.435842 ESP Fit Center 696 is at 3.498565 -3.874029 -1.435842 ESP Fit Center 697 is at 3.834649 -4.131915 -1.435842 ESP Fit Center 698 is at 4.226026 -4.294029 -1.435842 ESP Fit Center 699 is at 4.646026 -4.349323 -1.435842 ESP Fit Center 700 is at 5.066026 -4.294029 -1.435842 ESP Fit Center 701 is at 5.457404 -4.131915 -1.435842 ESP Fit Center 702 is at 5.793488 -3.874029 -1.435842 ESP Fit Center 703 is at 6.051374 -3.537945 -1.435842 ESP Fit Center 704 is at 6.213488 -3.146567 -1.435842 ESP Fit Center 705 is at 6.100949 -2.726567 -1.841026 ESP Fit Center 706 is at 3.335186 -3.357835 -1.841026 ESP Fit Center 707 is at 3.579493 -3.716166 -1.841026 ESP Fit Center 708 is at 3.918565 -3.986567 -1.841026 ESP Fit Center 709 is at 4.322276 -4.145012 -1.841026 ESP Fit Center 710 is at 4.754753 -4.177422 -1.841026 ESP Fit Center 711 is at 5.177569 -4.080917 -1.841026 ESP Fit Center 712 is at 5.553156 -3.864072 -1.841026 ESP Fit Center 713 is at 5.848140 -3.546155 -1.841026 ESP Fit Center 714 is at 6.036311 -3.155413 -1.841026 ESP Fit Center 715 is at 5.833966 -2.726567 -2.188966 ESP Fit Center 716 is at 3.636020 -3.351937 -2.188966 ESP Fit Center 717 is at 3.930133 -3.674563 -2.188966 ESP Fit Center 718 is at 4.320931 -3.869158 -2.188966 ESP Fit Center 719 is at 4.755636 -3.909439 -2.188966 ESP Fit Center 720 is at 5.175537 -3.789967 -2.188966 ESP Fit Center 721 is at 5.523924 -3.526877 -2.188966 ESP Fit Center 722 is at 5.753747 -3.155701 -2.188966 ESP Fit Center 723 is at 5.486026 -2.726567 -2.455949 ESP Fit Center 724 is at 3.918565 -3.146567 -2.455949 ESP Fit Center 725 is at 4.226026 -3.454029 -2.455949 ESP Fit Center 726 is at 4.646026 -3.566567 -2.455949 ESP Fit Center 727 is at 5.066026 -3.454029 -2.455949 ESP Fit Center 728 is at 5.373488 -3.146567 -2.455949 ESP Fit Center 729 is at 5.080842 -2.726567 -2.623782 ESP Fit Center 730 is at 4.428618 -3.103129 -2.623782 ESP Fit Center 731 is at 4.863434 -3.103129 -2.623782 ESP Fit Center 732 is at 4.954873 0.067888 -1.992377 ESP Fit Center 733 is at 4.573833 0.247192 -1.992377 ESP Fit Center 734 is at 4.160172 0.326102 -1.992377 ESP Fit Center 735 is at 3.739884 0.299660 -1.992377 ESP Fit Center 736 is at 3.339375 0.169526 -1.992377 ESP Fit Center 737 is at 5.622146 -0.930583 -2.427193 ESP Fit Center 738 is at 5.460032 -0.539205 -2.427193 ESP Fit Center 739 is at 5.202146 -0.203122 -2.427193 ESP Fit Center 740 is at 4.866062 0.054764 -2.427193 ESP Fit Center 741 is at 4.474684 0.216878 -2.427193 ESP Fit Center 742 is at 4.054684 0.272172 -2.427193 ESP Fit Center 743 is at 3.634684 0.216878 -2.427193 ESP Fit Center 744 is at 3.243307 0.054764 -2.427193 ESP Fit Center 745 is at 2.907223 -0.203122 -2.427193 ESP Fit Center 746 is at 2.649337 -0.539205 -2.427193 ESP Fit Center 747 is at 2.487223 -0.930583 -2.427193 ESP Fit Center 748 is at 2.431929 -1.350583 -2.427193 ESP Fit Center 749 is at 2.487223 -1.770583 -2.427193 ESP Fit Center 750 is at 2.649337 -2.161961 -2.427193 ESP Fit Center 751 is at 2.907223 -2.498044 -2.427193 ESP Fit Center 752 is at 5.509607 -1.350583 -2.832377 ESP Fit Center 753 is at 5.444969 -0.921737 -2.832377 ESP Fit Center 754 is at 5.256798 -0.530996 -2.832377 ESP Fit Center 755 is at 4.961814 -0.213079 -2.832377 ESP Fit Center 756 is at 4.586227 0.003766 -2.832377 ESP Fit Center 757 is at 4.163411 0.100271 -2.832377 ESP Fit Center 758 is at 3.730934 0.067862 -2.832377 ESP Fit Center 759 is at 3.327223 -0.090583 -2.832377 ESP Fit Center 760 is at 2.988151 -0.360984 -2.832377 ESP Fit Center 761 is at 2.743844 -0.719316 -2.832377 ESP Fit Center 762 is at 2.616012 -1.133738 -2.832377 ESP Fit Center 763 is at 2.616012 -1.567428 -2.832377 ESP Fit Center 764 is at 2.743844 -1.981850 -2.832377 ESP Fit Center 765 is at 2.988151 -2.340182 -2.832377 ESP Fit Center 766 is at 3.327223 -2.610583 -2.832377 ESP Fit Center 767 is at 3.730934 -2.769028 -2.832377 ESP Fit Center 768 is at 4.163411 -2.801437 -2.832377 ESP Fit Center 769 is at 4.586227 -2.704932 -2.832377 ESP Fit Center 770 is at 4.961814 -2.488087 -2.832377 ESP Fit Center 771 is at 5.256798 -2.170170 -2.832377 ESP Fit Center 772 is at 5.444969 -1.779429 -2.832377 ESP Fit Center 773 is at 5.242624 -1.350583 -3.180316 ESP Fit Center 774 is at 5.162405 -0.921450 -3.180316 ESP Fit Center 775 is at 4.932582 -0.550273 -3.180316 ESP Fit Center 776 is at 4.584194 -0.287183 -3.180316 ESP Fit Center 777 is at 4.164294 -0.167711 -3.180316 ESP Fit Center 778 is at 3.729589 -0.207992 -3.180316 ESP Fit Center 779 is at 3.338791 -0.402587 -3.180316 ESP Fit Center 780 is at 3.044678 -0.725213 -3.180316 ESP Fit Center 781 is at 2.886972 -1.132300 -3.180316 ESP Fit Center 782 is at 2.886972 -1.568866 -3.180316 ESP Fit Center 783 is at 3.044678 -1.975952 -3.180316 ESP Fit Center 784 is at 3.338791 -2.298579 -3.180316 ESP Fit Center 785 is at 3.729589 -2.493174 -3.180316 ESP Fit Center 786 is at 4.164294 -2.533455 -3.180316 ESP Fit Center 787 is at 4.584194 -2.413983 -3.180316 ESP Fit Center 788 is at 4.932582 -2.150893 -3.180316 ESP Fit Center 789 is at 5.162405 -1.779716 -3.180316 ESP Fit Center 790 is at 4.894684 -1.350583 -3.447300 ESP Fit Center 791 is at 4.782146 -0.930583 -3.447300 ESP Fit Center 792 is at 4.474684 -0.623122 -3.447300 ESP Fit Center 793 is at 4.054684 -0.510583 -3.447300 ESP Fit Center 794 is at 3.634684 -0.623122 -3.447300 ESP Fit Center 795 is at 3.327223 -0.930583 -3.447300 ESP Fit Center 796 is at 3.214684 -1.350583 -3.447300 ESP Fit Center 797 is at 3.327223 -1.770583 -3.447300 ESP Fit Center 798 is at 3.634684 -2.078044 -3.447300 ESP Fit Center 799 is at 4.054684 -2.190583 -3.447300 ESP Fit Center 800 is at 4.474684 -2.078044 -3.447300 ESP Fit Center 801 is at 4.782146 -1.770583 -3.447300 ESP Fit Center 802 is at 4.489500 -1.350583 -3.615132 ESP Fit Center 803 is at 4.272092 -0.974021 -3.615132 ESP Fit Center 804 is at 3.837276 -0.974021 -3.615132 ESP Fit Center 805 is at 3.619868 -1.350583 -3.615132 ESP Fit Center 806 is at 3.837276 -1.727145 -3.615132 ESP Fit Center 807 is at 4.272092 -1.727145 -3.615132 ESP Fit Center 808 is at 4.054684 -1.350583 -3.672377 ESP Fit Center 809 is at 5.513881 -1.040008 1.072158 ESP Fit Center 810 is at 5.296473 -0.663446 1.072158 ESP Fit Center 811 is at 4.861657 -0.663446 1.072158 ESP Fit Center 812 is at 5.296473 -1.416570 1.072158 ESP Fit Center 813 is at 5.919065 -1.040008 0.904326 ESP Fit Center 814 is at 5.806526 -0.620008 0.904326 ESP Fit Center 815 is at 5.499065 -0.312547 0.904326 ESP Fit Center 816 is at 5.499065 -1.767469 0.904326 ESP Fit Center 817 is at 5.806526 -1.460008 0.904326 ESP Fit Center 818 is at 6.267004 -1.040008 0.637342 ESP Fit Center 819 is at 6.186785 -0.610875 0.637342 ESP Fit Center 820 is at 5.956963 -0.239699 0.637342 ESP Fit Center 821 is at 5.608575 0.023392 0.637342 ESP Fit Center 822 is at 5.608575 -2.103408 0.637342 ESP Fit Center 823 is at 5.956963 -1.840318 0.637342 ESP Fit Center 824 is at 6.186785 -1.469141 0.637342 ESP Fit Center 825 is at 6.533988 -1.040008 0.289403 ESP Fit Center 826 is at 6.469349 -0.611162 0.289403 ESP Fit Center 827 is at 6.281178 -0.220421 0.289403 ESP Fit Center 828 is at 5.986194 0.097496 0.289403 ESP Fit Center 829 is at 5.610608 0.314341 0.289403 ESP Fit Center 830 is at 5.986194 -2.177513 0.289403 ESP Fit Center 831 is at 6.281178 -1.859595 0.289403 ESP Fit Center 832 is at 6.469349 -1.468854 0.289403 ESP Fit Center 833 is at 6.701820 -1.040008 -0.115781 ESP Fit Center 834 is at 6.646526 -0.620008 -0.115781 ESP Fit Center 835 is at 6.484412 -0.228630 -0.115781 ESP Fit Center 836 is at 6.226526 0.107453 -0.115781 ESP Fit Center 837 is at 5.890443 0.365339 -0.115781 ESP Fit Center 838 is at 5.499065 0.527453 -0.115781 ESP Fit Center 839 is at 6.226526 -2.187469 -0.115781 ESP Fit Center 840 is at 6.484412 -1.851386 -0.115781 ESP Fit Center 841 is at 6.646526 -1.460008 -0.115781 ESP Fit Center 842 is at 6.759065 -1.040008 -0.550597 ESP Fit Center 843 is at 6.706285 -0.622209 -0.550597 ESP Fit Center 844 is at 6.551260 -0.230662 -0.550597 ESP Fit Center 845 is at 6.303732 0.110031 -0.550597 ESP Fit Center 846 is at 5.979254 0.378463 -0.550597 ESP Fit Center 847 is at 5.598213 0.557767 -0.550597 ESP Fit Center 848 is at 6.303732 -2.190047 -0.550597 ESP Fit Center 849 is at 6.551260 -1.849354 -0.550597 ESP Fit Center 850 is at 6.706285 -1.457807 -0.550597 ESP Fit Center 851 is at 6.701820 -1.040008 -0.985413 ESP Fit Center 852 is at 6.646526 -0.620008 -0.985413 ESP Fit Center 853 is at 6.484412 -0.228630 -0.985413 ESP Fit Center 854 is at 6.226526 0.107453 -0.985413 ESP Fit Center 855 is at 5.890443 0.365339 -0.985413 ESP Fit Center 856 is at 5.499065 0.527453 -0.985413 ESP Fit Center 857 is at 5.079065 0.582747 -0.985413 ESP Fit Center 858 is at 6.484412 -1.851386 -0.985413 ESP Fit Center 859 is at 6.646526 -1.460008 -0.985413 ESP Fit Center 860 is at 6.533988 -1.040008 -1.390597 ESP Fit Center 861 is at 6.469349 -0.611162 -1.390597 ESP Fit Center 862 is at 6.281178 -0.220421 -1.390597 ESP Fit Center 863 is at 5.986194 0.097496 -1.390597 ESP Fit Center 864 is at 5.610608 0.314341 -1.390597 ESP Fit Center 865 is at 5.187791 0.410846 -1.390597 ESP Fit Center 866 is at 4.755314 0.378437 -1.390597 ESP Fit Center 867 is at 6.469349 -1.468854 -1.390597 ESP Fit Center 868 is at 6.267004 -1.040008 -1.738537 ESP Fit Center 869 is at 6.186785 -0.610875 -1.738537 ESP Fit Center 870 is at 5.956963 -0.239699 -1.738537 ESP Fit Center 871 is at 5.608575 0.023392 -1.738537 ESP Fit Center 872 is at 5.188674 0.142864 -1.738537 ESP Fit Center 873 is at 5.806526 -0.620008 -2.005520 ESP Fit Center 874 is at 4.164247 -2.942847 2.846122 ESP Fit Center 875 is at 3.512023 -3.319408 2.846122 ESP Fit Center 876 is at 3.946839 -3.319408 2.846122 ESP Fit Center 877 is at 4.569431 -2.942847 2.678290 ESP Fit Center 878 is at 3.001970 -3.362847 2.678290 ESP Fit Center 879 is at 3.309431 -3.670308 2.678290 ESP Fit Center 880 is at 3.729431 -3.782847 2.678290 ESP Fit Center 881 is at 4.149431 -3.670308 2.678290 ESP Fit Center 882 is at 4.456893 -3.362847 2.678290 ESP Fit Center 883 is at 4.917371 -2.942847 2.411306 ESP Fit Center 884 is at 2.719425 -3.568216 2.411306 ESP Fit Center 885 is at 3.013538 -3.890843 2.411306 ESP Fit Center 886 is at 3.404336 -4.085437 2.411306 ESP Fit Center 887 is at 3.839041 -4.125719 2.411306 ESP Fit Center 888 is at 4.258942 -4.006247 2.411306 ESP Fit Center 889 is at 4.607329 -3.743156 2.411306 ESP Fit Center 890 is at 4.837152 -3.371980 2.411306 ESP Fit Center 891 is at 5.184354 -2.942847 2.063367 ESP Fit Center 892 is at 5.119716 -2.514001 2.063367 ESP Fit Center 893 is at 2.418591 -3.574114 2.063367 ESP Fit Center 894 is at 2.662898 -3.932446 2.063367 ESP Fit Center 895 is at 3.001970 -4.202847 2.063367 ESP Fit Center 896 is at 3.405681 -4.361292 2.063367 ESP Fit Center 897 is at 3.838158 -4.393701 2.063367 ESP Fit Center 898 is at 4.260974 -4.297196 2.063367 ESP Fit Center 899 is at 4.636561 -4.080351 2.063367 ESP Fit Center 900 is at 4.931545 -3.762434 2.063367 ESP Fit Center 901 is at 5.119716 -3.371693 2.063367 ESP Fit Center 902 is at 5.352187 -2.942847 1.658183 ESP Fit Center 903 is at 5.296893 -2.522847 1.658183 ESP Fit Center 904 is at 2.324084 -3.754224 1.658183 ESP Fit Center 905 is at 2.581970 -4.090308 1.658183 ESP Fit Center 906 is at 2.918054 -4.348194 1.658183 ESP Fit Center 907 is at 3.309431 -4.510308 1.658183 ESP Fit Center 908 is at 3.729431 -4.565602 1.658183 ESP Fit Center 909 is at 4.149431 -4.510308 1.658183 ESP Fit Center 910 is at 4.540809 -4.348194 1.658183 ESP Fit Center 911 is at 4.876893 -4.090308 1.658183 ESP Fit Center 912 is at 5.134779 -3.754224 1.658183 ESP Fit Center 913 is at 5.296893 -3.362847 1.658183 ESP Fit Center 914 is at 5.409431 -2.942847 1.223367 ESP Fit Center 915 is at 5.356651 -2.525048 1.223367 ESP Fit Center 916 is at 2.167407 -3.561296 1.223367 ESP Fit Center 917 is at 2.370283 -3.930326 1.223367 ESP Fit Center 918 is at 2.658559 -4.237309 1.223367 ESP Fit Center 919 is at 3.014122 -4.462956 1.223367 ESP Fit Center 920 is at 3.414631 -4.593089 1.223367 ESP Fit Center 921 is at 3.834919 -4.619532 1.223367 ESP Fit Center 922 is at 4.248580 -4.540622 1.223367 ESP Fit Center 923 is at 4.629620 -4.361318 1.223367 ESP Fit Center 924 is at 4.954099 -4.092886 1.223367 ESP Fit Center 925 is at 5.201627 -3.752193 1.223367 ESP Fit Center 926 is at 5.356651 -3.360646 1.223367 ESP Fit Center 927 is at 5.352187 -2.942847 0.788551 ESP Fit Center 928 is at 5.296893 -2.522847 0.788551 ESP Fit Center 929 is at 2.324084 -3.754224 0.788551 ESP Fit Center 930 is at 2.581970 -4.090308 0.788551 ESP Fit Center 931 is at 2.918054 -4.348194 0.788551 ESP Fit Center 932 is at 3.309431 -4.510308 0.788551 ESP Fit Center 933 is at 3.729431 -4.565602 0.788551 ESP Fit Center 934 is at 4.149431 -4.510308 0.788551 ESP Fit Center 935 is at 4.540809 -4.348194 0.788551 ESP Fit Center 936 is at 4.876893 -4.090308 0.788551 ESP Fit Center 937 is at 5.134779 -3.754224 0.788551 ESP Fit Center 938 is at 5.296893 -3.362847 0.788551 ESP Fit Center 939 is at 2.662898 -3.932446 0.383367 ESP Fit Center 940 is at 3.001970 -4.202847 0.383367 ESP Fit Center 941 is at 3.405681 -4.361292 0.383367 ESP Fit Center 942 is at 3.838158 -4.393701 0.383367 ESP Fit Center 943 is at 4.260974 -4.297196 0.383367 ESP Fit Center 944 is at 4.636561 -4.080351 0.383367 ESP Fit Center 945 is at 4.931545 -3.762434 0.383367 ESP Fit Center 946 is at 3.013538 -3.890843 0.035427 ESP Fit Center 947 is at 3.404336 -4.085437 0.035427 ESP Fit Center 948 is at 3.839041 -4.125719 0.035427 ESP Fit Center 949 is at 4.258942 -4.006247 0.035427 ESP Fit Center 950 is at 3.309431 -3.670308 -0.231556 ESP Fit Center 951 is at -2.075867 -0.767301 1.304767 ESP Fit Center 952 is at -1.871022 -1.122103 1.264416 ESP Fit Center 953 is at -1.674049 -1.463269 1.144914 ESP Fit Center 954 is at -1.555825 -1.811686 0.950853 ESP Fit Center 955 is at -1.213667 -1.553300 0.950853 ESP Fit Center 956 is at -1.459007 -2.118036 0.689691 ESP Fit Center 957 is at -1.456696 -2.399920 0.371464 ESP Fit Center 958 is at -1.083977 -2.204302 0.371464 ESP Fit Center 959 is at -1.167086 -2.481444 0.008402 ESP Fit Center 960 is at -1.360540 -2.698741 -0.385544 ESP Fit Center 961 is at -0.986387 -2.515210 -0.385544 ESP Fit Center 962 is at -1.666177 -2.826950 -0.795233 ESP Fit Center 963 is at -1.272232 -2.707448 -0.795233 ESP Fit Center 964 is at -0.909169 -2.513387 -0.795233 ESP Fit Center 965 is at -2.180186 -2.824307 -1.204923 ESP Fit Center 966 is at -1.763979 -2.803199 -1.204923 ESP Fit Center 967 is at -1.360540 -2.698741 -1.204923 ESP Fit Center 968 is at -0.986387 -2.515210 -1.204923 ESP Fit Center 969 is at -3.164652 -2.373139 -1.598868 ESP Fit Center 970 is at -2.793989 -2.569652 -1.598868 ESP Fit Center 971 is at -2.389748 -2.681890 -1.598868 ESP Fit Center 972 is at -1.970829 -2.704603 -1.598868 ESP Fit Center 973 is at -1.556823 -2.636730 -1.598868 ESP Fit Center 974 is at -1.167086 -2.481444 -1.598868 ESP Fit Center 975 is at -0.819842 -2.246007 -1.598868 ESP Fit Center 976 is at -3.067757 -2.204302 -1.961931 ESP Fit Center 977 is at -2.695038 -2.399920 -1.961931 ESP Fit Center 978 is at -2.286334 -2.500656 -1.961931 ESP Fit Center 979 is at -1.865399 -2.500656 -1.961931 ESP Fit Center 980 is at -1.456696 -2.399920 -1.961931 ESP Fit Center 981 is at -1.083977 -2.204302 -1.961931 ESP Fit Center 982 is at -0.768903 -1.925170 -1.961931 ESP Fit Center 983 is at -1.864540 0.702509 -2.280157 ESP Fit Center 984 is at -3.048285 -1.889532 -2.280157 ESP Fit Center 985 is at -2.692727 -2.118036 -2.280157 ESP Fit Center 986 is at -2.287194 -2.237111 -2.280157 ESP Fit Center 987 is at -1.864540 -2.237111 -2.280157 ESP Fit Center 988 is at -1.459007 -2.118036 -2.280157 ESP Fit Center 989 is at -1.103448 -1.889532 -2.280157 ESP Fit Center 990 is at -0.826669 -1.570112 -2.280157 ESP Fit Center 991 is at -0.651093 -1.185652 -2.280157 ESP Fit Center 992 is at -0.909169 -0.767301 -2.541319 ESP Fit Center 993 is at -1.555825 0.277084 -2.541319 ESP Fit Center 994 is at -1.968218 0.394420 -2.541319 ESP Fit Center 995 is at -3.067813 -1.381488 -2.541319 ESP Fit Center 996 is at -2.778959 -1.698346 -2.541319 ESP Fit Center 997 is at -2.395149 -1.889461 -2.541319 ESP Fit Center 998 is at -1.968218 -1.929022 -2.541319 ESP Fit Center 999 is at -1.555825 -1.811686 -2.541319 ESP Fit Center 1000 is at -1.213667 -1.553300 -2.541319 ESP Fit Center 1001 is at -0.987954 -1.188761 -2.541319 ESP Fit Center 1002 is at -1.272232 -0.767301 -2.735380 ESP Fit Center 1003 is at -1.379898 -0.365483 -2.735380 ESP Fit Center 1004 is at -1.674049 -0.071332 -2.735380 ESP Fit Center 1005 is at -2.075867 0.036334 -2.735380 ESP Fit Center 1006 is at -2.477685 -0.071332 -2.735380 ESP Fit Center 1007 is at -2.771835 -1.169119 -2.735380 ESP Fit Center 1008 is at -2.477685 -1.463269 -2.735380 ESP Fit Center 1009 is at -2.075867 -1.570936 -2.735380 ESP Fit Center 1010 is at -1.674049 -1.463269 -2.735380 ESP Fit Center 1011 is at -1.379898 -1.169119 -2.735380 ESP Fit Center 1012 is at -1.666177 -0.767301 -2.854882 ESP Fit Center 1013 is at -1.871022 -0.412499 -2.854882 ESP Fit Center 1014 is at -2.280712 -0.412499 -2.854882 ESP Fit Center 1015 is at -2.485557 -0.767301 -2.854882 ESP Fit Center 1016 is at -2.280712 -1.122103 -2.854882 ESP Fit Center 1017 is at -1.871022 -1.122103 -2.854882 ESP Fit Center 1018 is at -2.075867 -0.767301 -2.895233 ESP Fit Center 1019 is at 2.897859 2.825020 2.363368 ESP Fit Center 1020 is at 3.332675 2.825020 2.306123 ESP Fit Center 1021 is at 3.115267 3.201582 2.306123 ESP Fit Center 1022 is at 2.680451 3.201582 2.306123 ESP Fit Center 1023 is at 2.463043 2.825020 2.306123 ESP Fit Center 1024 is at 3.737859 2.825020 2.138290 ESP Fit Center 1025 is at 3.625320 3.245020 2.138290 ESP Fit Center 1026 is at 3.317859 3.552481 2.138290 ESP Fit Center 1027 is at 2.897859 3.665020 2.138290 ESP Fit Center 1028 is at 2.477859 3.552481 2.138290 ESP Fit Center 1029 is at 2.170397 3.245020 2.138290 ESP Fit Center 1030 is at 4.085798 2.825020 1.871307 ESP Fit Center 1031 is at 4.005579 3.254153 1.871307 ESP Fit Center 1032 is at 3.775756 3.625329 1.871307 ESP Fit Center 1033 is at 3.427369 3.888420 1.871307 ESP Fit Center 1034 is at 3.007468 4.007892 1.871307 ESP Fit Center 1035 is at 2.572763 3.967610 1.871307 ESP Fit Center 1036 is at 2.181965 3.773016 1.871307 ESP Fit Center 1037 is at 1.887852 3.450389 1.871307 ESP Fit Center 1038 is at 4.352781 2.825020 1.523368 ESP Fit Center 1039 is at 4.288143 3.253866 1.523368 ESP Fit Center 1040 is at 4.099972 3.644607 1.523368 ESP Fit Center 1041 is at 3.804988 3.962524 1.523368 ESP Fit Center 1042 is at 3.429401 4.179369 1.523368 ESP Fit Center 1043 is at 3.006585 4.275874 1.523368 ESP Fit Center 1044 is at 2.574108 4.243465 1.523368 ESP Fit Center 1045 is at 2.170397 4.085020 1.523368 ESP Fit Center 1046 is at 1.831325 3.814619 1.523368 ESP Fit Center 1047 is at 1.587018 3.456287 1.523368 ESP Fit Center 1048 is at 4.520614 2.825020 1.118184 ESP Fit Center 1049 is at 4.465320 3.245020 1.118184 ESP Fit Center 1050 is at 4.303206 3.636398 1.118184 ESP Fit Center 1051 is at 4.045320 3.972481 1.118184 ESP Fit Center 1052 is at 3.709236 4.230367 1.118184 ESP Fit Center 1053 is at 3.317859 4.392481 1.118184 ESP Fit Center 1054 is at 2.897859 4.447775 1.118184 ESP Fit Center 1055 is at 2.477859 4.392481 1.118184 ESP Fit Center 1056 is at 2.086481 4.230367 1.118184 ESP Fit Center 1057 is at 1.750397 3.972481 1.118184 ESP Fit Center 1058 is at 4.577859 2.825020 0.683368 ESP Fit Center 1059 is at 4.525078 3.242819 0.683368 ESP Fit Center 1060 is at 4.370054 3.634366 0.683368 ESP Fit Center 1061 is at 4.122526 3.975059 0.683368 ESP Fit Center 1062 is at 3.798048 4.243491 0.683368 ESP Fit Center 1063 is at 3.417007 4.422795 0.683368 ESP Fit Center 1064 is at 3.003347 4.501705 0.683368 ESP Fit Center 1065 is at 2.583058 4.475262 0.683368 ESP Fit Center 1066 is at 2.182549 4.345129 0.683368 ESP Fit Center 1067 is at 4.520614 2.825020 0.248552 ESP Fit Center 1068 is at 4.465320 3.245020 0.248552 ESP Fit Center 1069 is at 4.303206 3.636398 0.248552 ESP Fit Center 1070 is at 4.045320 3.972481 0.248552 ESP Fit Center 1071 is at 3.709236 4.230367 0.248552 ESP Fit Center 1072 is at 3.317859 4.392481 0.248552 ESP Fit Center 1073 is at 2.897859 4.447775 0.248552 ESP Fit Center 1074 is at 2.477859 4.392481 0.248552 ESP Fit Center 1075 is at 2.086481 4.230367 0.248552 ESP Fit Center 1076 is at 4.352781 2.825020 -0.156632 ESP Fit Center 1077 is at 4.288143 3.253866 -0.156632 ESP Fit Center 1078 is at 4.099972 3.644607 -0.156632 ESP Fit Center 1079 is at 3.804988 3.962524 -0.156632 ESP Fit Center 1080 is at 3.429401 4.179369 -0.156632 ESP Fit Center 1081 is at 3.006585 4.275874 -0.156632 ESP Fit Center 1082 is at 2.574108 4.243465 -0.156632 ESP Fit Center 1083 is at 2.170397 4.085020 -0.156632 ESP Fit Center 1084 is at 4.005579 3.254153 -0.504572 ESP Fit Center 1085 is at 3.775756 3.625329 -0.504572 ESP Fit Center 1086 is at 3.427369 3.888420 -0.504572 ESP Fit Center 1087 is at 3.007468 4.007892 -0.504572 ESP Fit Center 1088 is at 2.572763 3.967610 -0.504572 ESP Fit Center 1089 is at 2.181965 3.773016 -0.504572 ESP Fit Center 1090 is at 3.625320 3.245020 -0.771555 ESP Fit Center 1091 is at 3.317859 3.552481 -0.771555 ESP Fit Center 1092 is at 2.897859 3.665020 -0.771555 ESP Fit Center 1093 is at 2.477859 3.552481 -0.771555 ESP Fit Center 1094 is at -2.359011 2.624278 1.036468 ESP Fit Center 1095 is at -2.666473 2.316817 1.036468 ESP Fit Center 1096 is at -2.779011 1.896817 1.036468 ESP Fit Center 1097 is at -2.264106 3.039407 0.769485 ESP Fit Center 1098 is at -2.654905 2.844813 0.769485 ESP Fit Center 1099 is at -2.949018 2.522186 0.769485 ESP Fit Center 1100 is at -3.106724 2.115100 0.769485 ESP Fit Center 1101 is at -3.106724 1.678533 0.769485 ESP Fit Center 1102 is at -1.830285 3.347671 0.421545 ESP Fit Center 1103 is at -2.262762 3.315261 0.421545 ESP Fit Center 1104 is at -2.666473 3.156817 0.421545 ESP Fit Center 1105 is at -3.005545 2.886415 0.421545 ESP Fit Center 1106 is at -3.249851 2.528084 0.421545 ESP Fit Center 1107 is at -3.377684 2.113662 0.421545 ESP Fit Center 1108 is at -1.939011 3.519572 0.016361 ESP Fit Center 1109 is at -2.359011 3.464278 0.016361 ESP Fit Center 1110 is at -2.750389 3.302164 0.016361 ESP Fit Center 1111 is at -3.086473 3.044278 0.016361 ESP Fit Center 1112 is at -3.344359 2.708194 0.016361 ESP Fit Center 1113 is at -1.833523 3.573501 -0.418455 ESP Fit Center 1114 is at -2.253812 3.547059 -0.418455 ESP Fit Center 1115 is at -2.654320 3.416926 -0.418455 ESP Fit Center 1116 is at -3.009884 3.191279 -0.418455 ESP Fit Center 1117 is at -3.298160 2.884296 -0.418455 ESP Fit Center 1118 is at -1.939011 3.519572 -0.853271 ESP Fit Center 1119 is at -2.359011 3.464278 -0.853271 ESP Fit Center 1120 is at -2.750389 3.302164 -0.853271 ESP Fit Center 1121 is at -3.086473 3.044278 -0.853271 ESP Fit Center 1122 is at -3.344359 2.708194 -0.853271 ESP Fit Center 1123 is at -1.407468 3.251166 -1.258455 ESP Fit Center 1124 is at -1.830285 3.347671 -1.258455 ESP Fit Center 1125 is at -2.262762 3.315261 -1.258455 ESP Fit Center 1126 is at -2.666473 3.156817 -1.258455 ESP Fit Center 1127 is at -3.005545 2.886415 -1.258455 ESP Fit Center 1128 is at -3.249851 2.528084 -1.258455 ESP Fit Center 1129 is at -1.829402 3.079688 -1.606394 ESP Fit Center 1130 is at -2.264106 3.039407 -1.606394 ESP Fit Center 1131 is at -2.654905 2.844813 -1.606394 ESP Fit Center 1132 is at -2.949018 2.522186 -1.606394 ESP Fit Center 1133 is at -1.939011 2.736817 -1.873377 ESP Fit Center 1134 is at -2.359011 2.624278 -1.873377 ESP Fit Center 1135 is at -2.666473 2.316817 -1.873377 ESP Fit Center 1136 is at -2.156419 2.273378 -2.041210 ESP Fit Center 1137 is at -2.373827 1.896817 -2.041210 ESP Fit Center 1138 is at 0.118185 3.558945 1.916293 ESP Fit Center 1139 is at 0.525692 3.558945 1.873463 ESP Fit Center 1140 is at 0.321938 3.911856 1.873463 ESP Fit Center 1141 is at -0.085569 3.911856 1.873463 ESP Fit Center 1142 is at -0.289322 3.558945 1.873463 ESP Fit Center 1143 is at 0.915389 3.558945 1.746842 ESP Fit Center 1144 is at 0.808584 3.957547 1.746842 ESP Fit Center 1145 is at 0.516787 4.249344 1.746842 ESP Fit Center 1146 is at 0.118185 4.356149 1.746842 ESP Fit Center 1147 is at -0.280417 4.249344 1.746842 ESP Fit Center 1148 is at -0.572214 3.957547 1.746842 ESP Fit Center 1149 is at -0.679019 3.558945 1.746842 ESP Fit Center 1150 is at 1.270244 3.558945 1.541967 ESP Fit Center 1151 is at 1.192448 3.975117 1.541967 ESP Fit Center 1152 is at 0.969567 4.335082 1.541967 ESP Fit Center 1153 is at 0.631702 4.590226 1.541967 ESP Fit Center 1154 is at 0.224483 4.706090 1.541967 ESP Fit Center 1155 is at -0.197091 4.667025 1.541967 ESP Fit Center 1156 is at -0.576086 4.478308 1.541967 ESP Fit Center 1157 is at -0.861316 4.165426 1.541967 ESP Fit Center 1158 is at -1.014258 3.770635 1.541967 ESP Fit Center 1159 is at 1.515748 3.969307 1.267789 ESP Fit Center 1160 is at 1.343524 4.346423 1.267789 ESP Fit Center 1161 is at 1.072031 4.659743 1.267789 ESP Fit Center 1162 is at 0.723263 4.883882 1.267789 ESP Fit Center 1163 is at 0.325475 5.000683 1.267789 ESP Fit Center 1164 is at -0.089106 5.000683 1.267789 ESP Fit Center 1165 is at -0.486894 4.883882 1.267789 ESP Fit Center 1166 is at -0.835662 4.659743 1.267789 ESP Fit Center 1167 is at -1.107155 4.346423 1.267789 ESP Fit Center 1168 is at -1.279378 3.969307 1.267789 ESP Fit Center 1169 is at -1.338379 3.558945 1.267789 ESP Fit Center 1170 is at 1.605636 4.376679 0.936293 ESP Fit Center 1171 is at 1.355543 4.720902 0.936293 ESP Fit Center 1172 is at 1.027702 4.992116 0.936293 ESP Fit Center 1173 is at 0.642713 5.173278 0.936293 ESP Fit Center 1174 is at 0.224766 5.253005 0.936293 ESP Fit Center 1175 is at -0.199878 5.226289 0.936293 ESP Fit Center 1176 is at -0.604537 5.094807 0.936293 ESP Fit Center 1177 is at -0.963785 4.866822 0.936293 ESP Fit Center 1178 is at -1.255049 4.556658 0.936293 ESP Fit Center 1179 is at -1.460027 4.183803 0.936293 ESP Fit Center 1180 is at -1.565840 3.771687 0.936293 ESP Fit Center 1181 is at -1.565840 3.346203 0.936293 ESP Fit Center 1182 is at 1.797655 4.367735 0.561967 ESP Fit Center 1183 is at 1.575574 4.721174 0.561967 ESP Fit Center 1184 is at 1.280414 5.016334 0.561967 ESP Fit Center 1185 is at 0.926975 5.238415 0.561967 ESP Fit Center 1186 is at 0.532980 5.376280 0.561967 ESP Fit Center 1187 is at 0.118185 5.423016 0.561967 ESP Fit Center 1188 is at -0.296610 5.376280 0.561967 ESP Fit Center 1189 is at -0.690605 5.238415 0.561967 ESP Fit Center 1190 is at -1.044044 5.016334 0.561967 ESP Fit Center 1191 is at -1.339204 4.721174 0.561967 ESP Fit Center 1192 is at -1.561285 4.367735 0.561967 ESP Fit Center 1193 is at -1.699150 3.973740 0.561967 ESP Fit Center 1194 is at -1.745886 3.558945 0.561967 ESP Fit Center 1195 is at 1.887288 4.377419 0.161169 ESP Fit Center 1196 is at 1.669980 4.738589 0.161169 ESP Fit Center 1197 is at 1.380111 5.044599 0.161169 ESP Fit Center 1198 is at 1.031236 5.281142 0.161169 ESP Fit Center 1199 is at 0.639668 5.437157 0.161169 ESP Fit Center 1200 is at 0.223716 5.505349 0.161169 ESP Fit Center 1201 is at -0.197171 5.482530 0.161169 ESP Fit Center 1202 is at -0.603312 5.369765 0.161169 ESP Fit Center 1203 is at -0.975716 5.172329 0.161169 ESP Fit Center 1204 is at -1.296971 4.899452 0.161169 ESP Fit Center 1205 is at -1.552055 4.563895 0.161169 ESP Fit Center 1206 is at -1.729040 4.181348 0.161169 ESP Fit Center 1207 is at -1.819651 3.769698 0.161169 ESP Fit Center 1208 is at 2.021875 3.977979 -0.248582 ESP Fit Center 1209 is at 1.887288 4.377419 -0.248582 ESP Fit Center 1210 is at 1.669980 4.738589 -0.248582 ESP Fit Center 1211 is at 1.380111 5.044599 -0.248582 ESP Fit Center 1212 is at 1.031236 5.281142 -0.248582 ESP Fit Center 1213 is at 0.639668 5.437157 -0.248582 ESP Fit Center 1214 is at 0.223716 5.505349 -0.248582 ESP Fit Center 1215 is at -0.197171 5.482530 -0.248582 ESP Fit Center 1216 is at -0.603312 5.369765 -0.248582 ESP Fit Center 1217 is at -0.975716 5.172329 -0.248582 ESP Fit Center 1218 is at -1.296971 4.899452 -0.248582 ESP Fit Center 1219 is at -1.552055 4.563895 -0.248582 ESP Fit Center 1220 is at -1.729040 4.181348 -0.248582 ESP Fit Center 1221 is at -1.819651 3.769698 -0.248582 ESP Fit Center 1222 is at 1.982256 3.558945 -0.649380 ESP Fit Center 1223 is at 1.935519 3.973740 -0.649380 ESP Fit Center 1224 is at 1.797655 4.367735 -0.649380 ESP Fit Center 1225 is at 1.575574 4.721174 -0.649380 ESP Fit Center 1226 is at 1.280414 5.016334 -0.649380 ESP Fit Center 1227 is at 0.926975 5.238415 -0.649380 ESP Fit Center 1228 is at 0.532980 5.376280 -0.649380 ESP Fit Center 1229 is at 0.118185 5.423016 -0.649380 ESP Fit Center 1230 is at -0.296610 5.376280 -0.649380 ESP Fit Center 1231 is at -0.690605 5.238415 -0.649380 ESP Fit Center 1232 is at -1.044044 5.016334 -0.649380 ESP Fit Center 1233 is at -1.339204 4.721174 -0.649380 ESP Fit Center 1234 is at -1.561285 4.367735 -0.649380 ESP Fit Center 1235 is at -1.699150 3.973740 -0.649380 ESP Fit Center 1236 is at -1.745886 3.558945 -0.649380 ESP Fit Center 1237 is at 1.815595 3.558945 -1.023707 ESP Fit Center 1238 is at 1.762267 3.981074 -1.023707 ESP Fit Center 1239 is at 1.605636 4.376679 -1.023707 ESP Fit Center 1240 is at 1.355543 4.720902 -1.023707 ESP Fit Center 1241 is at 1.027702 4.992116 -1.023707 ESP Fit Center 1242 is at 0.642713 5.173278 -1.023707 ESP Fit Center 1243 is at 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ESP Fit Center 1389 is at -2.771621 0.838722 1.202609 ESP Fit Center 1390 is at -3.118865 1.074159 1.202609 ESP Fit Center 1391 is at -3.508602 1.229445 1.202609 ESP Fit Center 1392 is at -3.058242 1.277830 0.838600 ESP Fit Center 1393 is at -3.275650 1.741268 0.670768 ESP Fit Center 1394 is at -3.695650 1.628729 0.670768 ESP Fit Center 1395 is at -3.600745 2.043859 0.403784 ESP Fit Center 1396 is at -3.599401 2.319713 0.055845 ESP Fit Center 1397 is at -4.003112 2.161268 0.055845 ESP Fit Center 1398 is at -3.695650 2.468729 -0.349339 ESP Fit Center 1399 is at -4.087028 2.306615 -0.349339 ESP Fit Center 1400 is at -3.590451 2.551511 -0.784155 ESP Fit Center 1401 is at -3.990960 2.421378 -0.784155 ESP Fit Center 1402 is at -4.346523 2.195730 -0.784155 ESP Fit Center 1403 is at -3.695650 2.468729 -1.218971 ESP Fit Center 1404 is at -4.087028 2.306615 -1.218971 ESP Fit Center 1405 is at -4.423112 2.048729 -1.218971 ESP Fit Center 1406 is at -4.680998 1.712646 -1.218971 ESP Fit Center 1407 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1.937661 ESP Fit Center 1462 is at -4.057429 1.097838 1.619434 ESP Fit Center 1463 is at -6.671358 1.097838 1.619434 ESP Fit Center 1464 is at -6.772931 1.274207 1.256372 ESP Fit Center 1465 is at -7.026822 0.940219 1.256372 ESP Fit Center 1466 is at -6.927169 1.281568 0.862426 ESP Fit Center 1467 is at -7.165241 0.939521 0.862426 ESP Fit Center 1468 is at -7.329585 0.556552 0.862426 ESP Fit Center 1469 is at -7.413475 0.148340 0.862426 ESP Fit Center 1470 is at -7.110480 1.106666 0.452737 ESP Fit Center 1471 is at -7.304540 0.743604 0.452737 ESP Fit Center 1472 is at -7.424042 0.349659 0.452737 ESP Fit Center 1473 is at -7.464393 -0.060031 0.452737 ESP Fit Center 1474 is at -7.424042 -0.469721 0.452737 ESP Fit Center 1475 is at -7.304540 -0.863666 0.452737 ESP Fit Center 1476 is at -7.110480 -1.226729 0.452737 ESP Fit Center 1477 is at -6.849318 -1.544955 0.452737 ESP Fit Center 1478 is at -6.531091 -1.806117 0.452737 ESP Fit Center 1479 is at -6.927169 1.281568 0.043047 ESP Fit Center 1480 is at -7.165241 0.939521 0.043047 ESP Fit Center 1481 is at -7.329585 0.556552 0.043047 ESP Fit Center 1482 is at -6.772931 1.274207 -0.350899 ESP Fit Center 1483 is at -7.026822 0.940219 -0.350899 ESP Fit Center 1484 is at -5.256744 1.101689 -1.293350 ESP Fit Center 1485 is at -5.683675 1.062128 -1.293350 ESP Fit Center 1486 is at -4.644058 -2.439839 2.971546 ESP Fit Center 1487 is at -4.209242 -2.439839 2.914301 ESP Fit Center 1488 is at -4.426650 -2.063277 2.914301 ESP Fit Center 1489 is at -4.861466 -2.063277 2.914301 ESP Fit Center 1490 is at -5.078874 -2.439839 2.914301 ESP Fit Center 1491 is at -4.861466 -2.816401 2.914301 ESP Fit Center 1492 is at -4.426650 -2.816401 2.914301 ESP Fit Center 1493 is at -3.804058 -2.439839 2.746468 ESP Fit Center 1494 is at -3.916597 -2.019839 2.746468 ESP Fit Center 1495 is at -4.224058 -1.712378 2.746468 ESP Fit Center 1496 is at -4.644058 -1.599839 2.746468 ESP Fit Center 1497 is at -5.064058 -1.712378 2.746468 ESP Fit Center 1498 is at -5.371519 -2.019839 2.746468 ESP Fit Center 1499 is at -5.484058 -2.439839 2.746468 ESP Fit Center 1500 is at -5.371519 -2.859839 2.746468 ESP Fit Center 1501 is at -5.064058 -3.167300 2.746468 ESP Fit Center 1502 is at -4.644058 -3.279839 2.746468 ESP Fit Center 1503 is at -4.224058 -3.167300 2.746468 ESP Fit Center 1504 is at -3.916597 -2.859839 2.746468 ESP Fit Center 1505 is at -3.456119 -2.439839 2.479485 ESP Fit Center 1506 is at -3.536338 -2.010706 2.479485 ESP Fit Center 1507 is at -3.766160 -1.639530 2.479485 ESP Fit Center 1508 is at -4.114548 -1.376439 2.479485 ESP Fit Center 1509 is at -4.534449 -1.256967 2.479485 ESP Fit Center 1510 is at -4.969153 -1.297249 2.479485 ESP Fit Center 1511 is at -5.654064 -1.814470 2.479485 ESP Fit Center 1512 is at -5.811771 -2.221556 2.479485 ESP Fit Center 1513 is at -5.811771 -2.658122 2.479485 ESP Fit Center 1514 is at -5.654064 -3.065209 2.479485 ESP Fit Center 1515 is at -5.359951 -3.387835 2.479485 ESP Fit Center 1516 is at 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ESP Fit Center 1625 is at -6.115833 -3.222897 -0.064356 ESP Fit Center 1626 is at -5.857947 -3.558981 -0.064356 ESP Fit Center 1627 is at -5.521863 -3.816867 -0.064356 ESP Fit Center 1628 is at -5.130485 -3.978981 -0.064356 ESP Fit Center 1629 is at -6.377238 -2.200960 -0.499172 ESP Fit Center 1630 is at -6.377238 -2.622080 -0.499172 ESP Fit Center 1631 is at -6.272510 -3.029969 -0.499172 ESP Fit Center 1632 is at -6.069634 -3.398999 -0.499172 ESP Fit Center 1633 is at -5.781358 -3.705982 -0.499172 ESP Fit Center 1634 is at -5.425794 -3.931629 -0.499172 ESP Fit Center 1635 is at -5.025286 -4.061762 -0.499172 ESP Fit Center 1636 is at -4.604997 -4.088205 -0.499172 ESP Fit Center 1637 is at -4.191337 -4.009295 -0.499172 ESP Fit Center 1638 is at -6.277947 -1.991520 -0.933988 ESP Fit Center 1639 is at -6.333241 -2.411520 -0.933988 ESP Fit Center 1640 is at -6.277947 -2.831520 -0.933988 ESP Fit Center 1641 is at -6.115833 -3.222897 -0.933988 ESP Fit Center 1642 is at -5.857947 -3.558981 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Center 1733 is at -6.939410 -1.388246 2.204705 ESP Fit Center 1734 is at -6.600337 -1.658647 2.204705 ESP Fit Center 1735 is at -6.196627 -1.817092 2.204705 ESP Fit Center 1736 is at -6.684254 1.006700 1.799521 ESP Fit Center 1737 is at -7.020337 0.748814 1.799521 ESP Fit Center 1738 is at -7.278223 0.412731 1.799521 ESP Fit Center 1739 is at -7.440337 0.021353 1.799521 ESP Fit Center 1740 is at -7.495631 -0.398647 1.799521 ESP Fit Center 1741 is at -7.440337 -0.818647 1.799521 ESP Fit Center 1742 is at -7.278223 -1.210025 1.799521 ESP Fit Center 1743 is at -7.020337 -1.546108 1.799521 ESP Fit Center 1744 is at -6.684254 -1.803994 1.799521 ESP Fit Center 1745 is at -6.292876 -1.966108 1.799521 ESP Fit Center 1746 is at -7.232024 0.588832 1.364705 ESP Fit Center 1747 is at -7.434900 0.219802 1.364705 ESP Fit Center 1748 is at -7.539629 -0.188087 1.364705 ESP Fit Center 1749 is at -7.539629 -0.609207 1.364705 ESP Fit Center 1750 is at -7.434900 -1.017096 1.364705 ESP Fit Center 1751 is 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-5.716349 -0.004089 -2.051351 ESP Fit Center 1824 is at -6.151165 -0.004089 -2.051351 ESP Fit Center 1825 is at -6.368573 -0.380651 -2.051351 ESP Fit Center 1826 is at -6.151165 -0.757212 -2.051351 ESP Fit Center 1827 is at -5.716349 -0.757212 -2.051351 ESP Fit Center 1828 is at -5.933757 -0.380651 -2.108596 ESP Fit Center 1829 is at -5.071612 1.411966 2.083916 ESP Fit Center 1830 is at -5.506428 1.411966 2.083916 ESP Fit Center 1831 is at -4.561559 1.455404 1.916083 ESP Fit Center 1832 is at -4.869020 1.762865 1.916083 ESP Fit Center 1833 is at -5.289020 1.875404 1.916083 ESP Fit Center 1834 is at -5.709020 1.762865 1.916083 ESP Fit Center 1835 is at -6.016482 1.455404 1.916083 ESP Fit Center 1836 is at -4.181300 1.464537 1.649100 ESP Fit Center 1837 is at -4.411123 1.835714 1.649100 ESP Fit Center 1838 is at -4.759510 2.098804 1.649100 ESP Fit Center 1839 is at -5.179411 2.218276 1.649100 ESP Fit Center 1840 is at -5.614115 2.177995 1.649100 ESP Fit Center 1841 is at -6.004914 1.983400 1.649100 ESP Fit Center 1842 is at -6.299027 1.660773 1.649100 ESP Fit Center 1843 is at -3.898736 1.464250 1.301161 ESP Fit Center 1844 is at -4.086907 1.854991 1.301161 ESP Fit Center 1845 is at -4.381891 2.172908 1.301161 ESP Fit Center 1846 is at -4.757477 2.389753 1.301161 ESP Fit Center 1847 is at -5.180294 2.486258 1.301161 ESP Fit Center 1848 is at -5.612771 2.453849 1.301161 ESP Fit Center 1849 is at -6.016482 2.295404 1.301161 ESP Fit Center 1850 is at -6.355554 2.025003 1.301161 ESP Fit Center 1851 is at -6.599860 1.666671 1.301161 ESP Fit Center 1852 is at -3.721559 1.455404 0.895977 ESP Fit Center 1853 is at -3.883673 1.846782 0.895977 ESP Fit Center 1854 is at -4.141559 2.182865 0.895977 ESP Fit Center 1855 is at -4.477643 2.440751 0.895977 ESP Fit Center 1856 is at -4.869020 2.602865 0.895977 ESP Fit Center 1857 is at -5.289020 2.658159 0.895977 ESP Fit Center 1858 is at -5.709020 2.602865 0.895977 ESP Fit Center 1859 is at -6.100398 2.440751 0.895977 ESP Fit Center 1860 is at -6.436482 2.182865 0.895977 ESP Fit Center 1861 is at -6.694368 1.846782 0.895977 ESP Fit Center 1862 is at -6.856482 1.455404 0.895977 ESP Fit Center 1863 is at -4.064353 2.185443 0.461161 ESP Fit Center 1864 is at -4.388831 2.453875 0.461161 ESP Fit Center 1865 is at -4.769872 2.633179 0.461161 ESP Fit Center 1866 is at -5.183532 2.712089 0.461161 ESP Fit Center 1867 is at -5.603821 2.685647 0.461161 ESP Fit Center 1868 is at -6.004330 2.555513 0.461161 ESP Fit Center 1869 is at -6.359893 2.329866 0.461161 ESP Fit Center 1870 is at -6.648169 2.022883 0.461161 ESP Fit Center 1871 is at -6.851045 1.653853 0.461161 ESP Fit Center 1872 is at -4.141559 2.182865 0.026345 ESP Fit Center 1873 is at -4.477643 2.440751 0.026345 ESP Fit Center 1874 is at -4.869020 2.602865 0.026345 ESP Fit Center 1875 is at -5.289020 2.658159 0.026345 ESP Fit Center 1876 is at -5.709020 2.602865 0.026345 ESP Fit Center 1877 is at -6.100398 2.440751 0.026345 ESP Fit Center 1878 is at -6.436482 2.182865 0.026345 ESP Fit Center 1879 is at -6.694368 1.846782 0.026345 ESP Fit Center 1880 is at -6.856482 1.455404 0.026345 ESP Fit Center 1881 is at -4.381891 2.172908 -0.378839 ESP Fit Center 1882 is at -4.757477 2.389753 -0.378839 ESP Fit Center 1883 is at -5.180294 2.486258 -0.378839 ESP Fit Center 1884 is at -5.612771 2.453849 -0.378839 ESP Fit Center 1885 is at -6.016482 2.295404 -0.378839 ESP Fit Center 1886 is at -6.355554 2.025003 -0.378839 ESP Fit Center 1887 is at -6.599860 1.666671 -0.378839 ESP Fit Center 1888 is at -4.759510 2.098804 -0.726779 ESP Fit Center 1889 is at -5.179411 2.218276 -0.726779 ESP Fit Center 1890 is at -5.614115 2.177995 -0.726779 ESP Fit Center 1891 is at -6.004914 1.983400 -0.726779 ESP Fit Center 1892 is at -6.299027 1.660773 -0.726779 ESP Fit Center 1893 is at -4.869020 1.762865 -0.993762 ESP Fit Center 1894 is at -5.289020 1.875404 -0.993762 ESP Fit Center 1895 is at -5.709020 1.762865 -0.993762 ESP Fit Center 1896 is at -6.016482 1.455404 -0.993762 ESP Fit Center 1897 is at -5.071612 1.411966 -1.161595 ESP Fit Center 1898 is at -5.506428 1.411966 -1.161595 ESP Fit Center 1899 is at 1.207599 -2.600032 1.116436 ESP Fit Center 1900 is at 1.897264 -1.180927 -2.162025 ESP Fit Center 1901 is at 5.610564 -2.485238 0.867339 ESP Fit Center 1902 is at 5.935409 -2.508801 0.571523 ESP Fit Center 1903 is at 6.202478 -2.503334 0.228833 ESP Fit Center 1904 is at 6.386173 -2.521877 -0.150319 ESP Fit Center 1905 is at 6.505287 -2.514168 -0.554412 ESP Fit Center 1906 is at 6.655998 -2.100436 -0.971167 ESP Fit Center 1907 is at 6.618015 -2.105707 -1.387923 ESP Fit Center 1908 is at 6.547722 -1.683680 -1.792016 ESP Fit Center 1909 is at 4.824158 0.508010 -1.792016 ESP Fit Center 1910 is at 6.386173 -2.521877 -1.792016 ESP Fit Center 1911 is at 6.506967 -2.110492 -1.792016 ESP Fit Center 1912 is at 6.370921 -1.683680 -2.171167 ESP Fit Center 1913 is at 6.328375 -1.265289 -2.171167 ESP Fit Center 1914 is at 6.202478 -0.864027 -2.171167 ESP Fit Center 1915 is at 5.998385 -0.496322 -2.171167 ESP Fit Center 1916 is at 5.724451 -0.177227 -2.171167 ESP Fit Center 1917 is at 5.391891 0.080193 -2.171167 ESP Fit Center 1918 is at 2.715411 -3.037533 -2.171167 ESP Fit Center 1919 is at 3.020221 -3.327277 -2.171167 ESP Fit Center 1920 is at 6.202478 -2.503334 -2.171167 ESP Fit Center 1921 is at 6.328375 -2.102072 -2.171167 ESP Fit Center 1922 is at 6.130966 -1.683680 -2.513858 ESP Fit Center 1923 is at 6.081409 -1.259692 -2.513858 ESP Fit Center 1924 is at 5.935409 -0.858560 -2.513858 ESP Fit Center 1925 is at 5.700838 -0.501911 -2.513858 ESP Fit Center 1926 is at 2.756410 -2.693956 -2.513858 ESP Fit Center 1927 is at 3.030800 -3.020962 -2.513858 ESP Fit Center 1928 is at 3.373206 -3.275874 -2.513858 ESP Fit Center 1929 is at 5.935409 -2.508801 -2.513858 ESP Fit Center 1930 is at 6.081409 -2.107669 -2.513858 ESP Fit Center 1931 is at 5.835150 -1.683680 -2.809674 ESP Fit Center 1932 is at 3.775844 -3.137297 -2.809674 ESP Fit Center 1933 is at 4.187183 -3.222774 -2.809674 ESP Fit Center 1934 is at 5.345428 -2.811134 -2.809674 ESP Fit Center 1935 is at 5.610564 -2.485238 -2.809674 ESP Fit Center 1936 is at 5.777943 -2.099893 -2.809674 ESP Fit Center 1937 is at 4.892460 -2.722911 -3.049628 ESP Fit Center 1938 is at 3.385209 -1.998902 3.475111 ESP Fit Center 1939 is at 3.796807 -1.998902 3.436971 ESP Fit Center 1940 is at 3.591008 -1.642447 3.436971 ESP Fit Center 1941 is at 3.179409 -1.642447 3.436971 ESP Fit Center 1942 is at 2.973610 -1.998902 3.436971 ESP Fit Center 1943 is at 3.179409 -2.355357 3.436971 ESP Fit Center 1944 is at 3.591008 -2.355357 3.436971 ESP Fit Center 1945 is at 4.194390 -1.998902 3.323849 ESP Fit Center 1946 is at 4.085980 -1.594311 3.323849 ESP Fit Center 1947 is at 3.789799 -1.298130 3.323849 ESP Fit Center 1948 is at 3.385209 -1.189721 3.323849 ESP Fit Center 1949 is at 2.980618 -1.298130 3.323849 ESP Fit Center 1950 is at 2.684437 -1.594311 3.323849 ESP Fit Center 1951 is at 2.576027 -1.998902 3.323849 ESP Fit Center 1952 is at 2.684437 -2.403493 3.323849 ESP Fit Center 1953 is at 2.980618 -2.699674 3.323849 ESP Fit Center 1954 is at 3.385209 -2.808083 3.323849 ESP Fit Center 1955 is at 3.789799 -2.699674 3.323849 ESP Fit Center 1956 is at 4.085980 -2.403493 3.323849 ESP Fit Center 1957 is at 4.564417 -1.998902 3.139598 ESP Fit Center 1958 is at 4.484787 -1.572923 3.139598 ESP Fit Center 1959 is at 4.256654 -1.204475 3.139598 ESP Fit Center 1960 is at 3.910827 -0.943318 3.139598 ESP Fit Center 1961 is at 3.494012 -0.824724 3.139598 ESP Fit Center 1962 is at 3.062503 -0.864709 3.139598 ESP Fit Center 1963 is at 2.674577 -1.057874 3.139598 ESP Fit Center 1964 is at 2.382626 -1.378129 3.139598 ESP Fit Center 1965 is at 2.226079 -1.782223 3.139598 ESP Fit Center 1966 is at 2.226079 -2.215581 3.139598 ESP Fit Center 1967 is at 2.382626 -2.619675 3.139598 ESP Fit Center 1968 is at 2.674577 -2.939930 3.139598 ESP Fit Center 1969 is at 3.062503 -3.133095 3.139598 ESP Fit Center 1970 is at 3.494012 -3.173080 3.139598 ESP Fit Center 1971 is at 3.910827 -3.054486 3.139598 ESP Fit Center 1972 is at 4.256654 -2.793329 3.139598 ESP Fit Center 1973 is at 4.484787 -2.424881 3.139598 ESP Fit Center 1974 is at 4.894287 -1.998902 2.890491 ESP Fit Center 1975 is at 4.833159 -1.573746 2.890491 ESP Fit Center 1976 is at 4.654726 -1.183033 2.890491 ESP Fit Center 1977 is at 4.373445 -0.858417 2.890491 ESP Fit Center 1978 is at 4.012102 -0.626196 2.890491 ESP Fit Center 1979 is at 3.599973 -0.505184 2.890491 ESP Fit Center 1980 is at 3.170444 -0.505184 2.890491 ESP Fit Center 1981 is at 2.758315 -0.626196 2.890491 ESP Fit Center 1982 is at 2.396972 -0.858417 2.890491 ESP Fit Center 1983 is at 2.115691 -1.183033 2.890491 ESP Fit Center 1984 is at 1.937259 -1.573746 2.890491 ESP Fit Center 1985 is at 1.876130 -1.998902 2.890491 ESP Fit Center 1986 is at 1.937259 -2.424058 2.890491 ESP Fit Center 1987 is at 2.115691 -2.814771 2.890491 ESP Fit Center 1988 is at 2.396972 -3.139387 2.890491 ESP Fit Center 1989 is at 2.758315 -3.371608 2.890491 ESP Fit Center 1990 is at 4.833159 -2.424058 2.890491 ESP Fit Center 1991 is at 5.172767 -1.998902 2.585013 ESP Fit Center 1992 is at 5.124583 -1.586663 2.585013 ESP Fit Center 1993 is at 4.982629 -1.196647 2.585013 ESP Fit Center 1994 is at 4.754558 -0.849881 2.585013 ESP Fit Center 1995 is at 4.452665 -0.565060 2.585013 ESP Fit Center 1996 is at 4.093224 -0.357537 2.585013 ESP Fit Center 1997 is at 3.695615 -0.238500 2.585013 ESP Fit Center 1998 is at 3.281271 -0.214368 2.585013 ESP Fit Center 1999 is at 2.872531 -0.286440 2.585013 ESP Fit Center 2000 is at 2.491429 -0.450831 2.585013 ESP Fit Center 2001 is at 2.158511 -0.698679 2.585013 ESP Fit Center 2002 is at 1.891725 -1.016623 2.585013 ESP Fit Center 2003 is at 1.705453 -1.387521 2.585013 ESP Fit Center 2004 is at 1.609737 -1.791379 2.585013 ESP Fit Center 2005 is at 1.609737 -2.206425 2.585013 ESP Fit Center 2006 is at 1.705453 -2.610283 2.585013 ESP Fit Center 2007 is at 1.891725 -2.981181 2.585013 ESP Fit Center 2008 is at 2.158511 -3.299125 2.585013 ESP Fit Center 2009 is at 2.491429 -3.546973 2.585013 ESP Fit Center 2010 is at 5.124583 -2.411141 2.585013 ESP Fit Center 2011 is at 5.390374 -1.998902 2.233565 ESP Fit Center 2012 is at 5.346557 -1.582005 2.233565 ESP Fit Center 2013 is at 5.217019 -1.183328 2.233565 ESP Fit Center 2014 is at 5.007422 -0.820295 2.233565 ESP Fit Center 2015 is at 4.726926 -0.508773 2.233565 ESP Fit Center 2016 is at 4.387791 -0.262378 2.233565 ESP Fit Center 2017 is at 1.762995 -0.820295 2.233565 ESP Fit Center 2018 is at 1.553398 -1.183328 2.233565 ESP Fit Center 2019 is at 1.423860 -1.582005 2.233565 ESP Fit Center 2020 is at 1.380043 -1.998902 2.233565 ESP Fit Center 2021 is at 1.423860 -2.415799 2.233565 ESP Fit Center 2022 is at 1.553398 -2.814476 2.233565 ESP Fit Center 2023 is at 1.762995 -3.177509 2.233565 ESP Fit Center 2024 is at 2.043491 -3.489031 2.233565 ESP Fit Center 2025 is at 5.346557 -2.415799 2.233565 ESP Fit Center 2026 is at 5.539698 -1.998902 1.848116 ESP Fit Center 2027 is at 5.498300 -1.578582 1.848116 ESP Fit Center 2028 is at 5.375697 -1.174415 1.848116 ESP Fit Center 2029 is at 5.176601 -0.801932 1.848116 ESP Fit Center 2030 is at 4.908663 -0.475448 1.848116 ESP Fit Center 2031 is at 1.272117 -1.578582 1.848116 ESP Fit Center 2032 is at 1.230719 -1.998902 1.848116 ESP Fit Center 2033 is at 1.272117 -2.419222 1.848116 ESP Fit Center 2034 is at 1.394720 -2.823389 1.848116 ESP Fit Center 2035 is at 1.593816 -3.195872 1.848116 ESP Fit Center 2036 is at 1.861754 -3.522356 1.848116 ESP Fit Center 2037 is at 5.498300 -2.419222 1.848116 ESP Fit Center 2038 is at 5.615653 -1.998902 1.441792 ESP Fit Center 2039 is at 5.575346 -1.576788 1.441792 ESP Fit Center 2040 is at 5.455882 -1.169930 1.441792 ESP Fit Center 2041 is at 5.261578 -0.793033 1.441792 ESP Fit Center 2042 is at 1.164864 -2.210919 1.441792 ESP Fit Center 2043 is at 1.245113 -2.627291 1.441792 ESP Fit Center 2044 is at 1.402710 -3.020951 1.441792 ESP Fit Center 2045 is at 1.631961 -3.377671 1.441792 ESP Fit Center 2046 is at 1.924578 -3.684560 1.441792 ESP Fit Center 2047 is at 5.575346 -2.421016 1.441792 ESP Fit Center 2048 is at 5.615653 -1.998902 1.028430 ESP Fit Center 2049 is at 1.631961 -3.377671 1.028430 ESP Fit Center 2050 is at 1.924578 -3.684560 1.028430 ESP Fit Center 2051 is at 5.575346 -2.421016 1.028430 ESP Fit Center 2052 is at 0.037116 2.166232 2.661211 ESP Fit Center 2053 is at 0.453872 2.166232 2.624750 ESP Fit Center 2054 is at 0.245494 2.527153 2.624750 ESP Fit Center 2055 is at -0.171262 2.527153 2.624750 ESP Fit Center 2056 is at -0.379639 2.166232 2.624750 ESP Fit Center 2057 is at -0.171262 1.805311 2.624750 ESP Fit Center 2058 is at 0.245494 1.805311 2.624750 ESP Fit Center 2059 is at 0.857965 2.166232 2.516473 ESP Fit Center 2060 is at 0.747992 2.576656 2.516473 ESP Fit Center 2061 is at 0.447540 2.877107 2.516473 ESP Fit Center 2062 is at 0.037116 2.987080 2.516473 ESP Fit Center 2063 is at -0.373308 2.877107 2.516473 ESP Fit Center 2064 is at -0.673759 2.576656 2.516473 ESP Fit Center 2065 is at -0.783732 2.166232 2.516473 ESP Fit Center 2066 is at -0.673759 1.755807 2.516473 ESP Fit Center 2067 is at -0.373308 1.455356 2.516473 ESP Fit Center 2068 is at 0.037116 1.345383 2.516473 ESP Fit Center 2069 is at 0.447540 1.455356 2.516473 ESP Fit Center 2070 is at 1.164747 2.576656 2.339672 ESP Fit Center 2071 is at 0.956370 2.937577 2.339672 ESP Fit Center 2072 is at 0.637116 3.205462 2.339672 ESP Fit Center 2073 is at 0.245494 3.348001 2.339672 ESP Fit Center 2074 is at -0.171262 3.348001 2.339672 ESP Fit Center 2075 is at -0.562884 3.205462 2.339672 ESP Fit Center 2076 is at -0.882137 2.937577 2.339672 ESP Fit Center 2077 is at -1.090515 2.576656 2.339672 ESP Fit Center 2078 is at -1.162884 2.166232 2.339672 ESP Fit Center 2079 is at -1.090515 1.755807 2.339672 ESP Fit Center 2080 is at -0.882137 1.394886 2.339672 ESP Fit Center 2081 is at -0.562884 1.127001 2.339672 ESP Fit Center 2082 is at -0.171262 0.984462 2.339672 ESP Fit Center 2083 is at 1.090084 3.293685 2.099718 ESP Fit Center 2084 is at -0.852523 3.426563 2.099718 ESP Fit Center 2085 is at -1.159566 3.139805 2.099718 ESP Fit Center 2086 is at -1.377857 2.780841 2.099718 ESP Fit Center 2087 is at -1.491205 2.376295 2.099718 ESP Fit Center 2088 is at -1.491205 1.956169 2.099718 ESP Fit Center 2089 is at -0.852523 0.905900 2.099718 ESP Fit Center 2090 is at -0.479499 0.712615 2.099718 ESP Fit Center 2091 is at -0.068161 0.627138 2.099718 ESP Fit Center 2092 is at -1.224544 3.503513 1.803901 ESP Fit Center 2093 is at -1.498934 3.176507 1.803901 ESP Fit Center 2094 is at -1.690515 2.795038 1.803901 ESP Fit Center 2095 is at -1.780179 3.174913 1.461211 ESP Fit Center 2096 is at 0.747992 2.576656 -1.994051 ESP Fit Center 2097 is at 0.453872 2.166232 -2.102328 ESP Fit Center 2098 is at 0.245494 2.527153 -2.102328 ESP Fit Center 2099 is at 1.249411 1.408130 2.610845 ESP Fit Center 2100 is at 1.457789 1.769051 2.574384 ESP Fit Center 2101 is at 1.041033 1.769051 2.574384 ESP Fit Center 2102 is at 0.832655 1.408130 2.574384 ESP Fit Center 2103 is at 1.041033 1.047209 2.574384 ESP Fit Center 2104 is at 1.457789 1.047209 2.574384 ESP Fit Center 2105 is at 1.249411 2.228978 2.466108 ESP Fit Center 2106 is at 0.538535 0.997706 2.466108 ESP Fit Center 2107 is at 0.838987 0.697254 2.466108 ESP Fit Center 2108 is at 1.249411 0.587282 2.466108 ESP Fit Center 2109 is at 1.659835 0.697254 2.466108 ESP Fit Center 2110 is at 0.330157 0.636785 2.289306 ESP Fit Center 2111 is at 0.649411 0.368899 2.289306 ESP Fit Center 2112 is at 1.849411 0.368899 2.289306 ESP Fit Center 2113 is at 0.052729 0.434557 2.049352 ESP Fit Center 2114 is at 1.849411 2.447360 -1.867615 ESP Fit Center 2115 is at 1.457789 2.589899 -1.867615 ESP Fit Center 2116 is at 2.070259 1.408130 -2.044417 ESP Fit Center 2117 is at 1.960286 1.818554 -2.044417 ESP Fit Center 2118 is at 1.659835 2.119005 -2.044417 ESP Fit Center 2119 is at 1.249411 2.228978 -2.044417 ESP Fit Center 2120 is at 0.838987 2.119005 -2.044417 ESP Fit Center 2121 is at 1.666166 1.408130 -2.152693 ESP Fit Center 2122 is at 1.457789 1.769051 -2.152693 ESP Fit Center 2123 is at 1.041033 1.769051 -2.152693 ESP Fit Center 2124 is at 0.832655 1.408130 -2.152693 ESP Fit Center 2125 is at 1.249411 1.408130 -2.189155 ESP Fit Center 2126 is at 2.596308 1.831216 2.841213 ESP Fit Center 2127 is at 3.013063 1.831216 2.804752 ESP Fit Center 2128 is at 2.804686 2.192137 2.804752 ESP Fit Center 2129 is at 2.387930 2.192137 2.804752 ESP Fit Center 2130 is at 2.179552 1.831216 2.804752 ESP Fit Center 2131 is at 2.387930 1.470295 2.804752 ESP Fit Center 2132 is at 2.804686 1.470295 2.804752 ESP Fit Center 2133 is at 3.417156 1.831216 2.696476 ESP Fit Center 2134 is at 3.307183 2.241640 2.696476 ESP Fit Center 2135 is at 3.006732 2.542092 2.696476 ESP Fit Center 2136 is at 2.596308 2.652065 2.696476 ESP Fit Center 2137 is at 2.185884 2.542092 2.696476 ESP Fit Center 2138 is at 1.885432 2.241640 2.696476 ESP Fit Center 2139 is at 1.775459 1.831216 2.696476 ESP Fit Center 2140 is at 1.885432 1.420792 2.696476 ESP Fit Center 2141 is at 2.185884 1.120341 2.696476 ESP Fit Center 2142 is at 2.596308 1.010368 2.696476 ESP Fit Center 2143 is at 3.006732 1.120341 2.696476 ESP Fit Center 2144 is at 3.307183 1.420792 2.696476 ESP Fit Center 2145 is at 3.796308 1.831216 2.519674 ESP Fit Center 2146 is at 3.723939 2.241640 2.519674 ESP Fit Center 2147 is at 3.515561 2.602561 2.519674 ESP Fit Center 2148 is at 1.996308 2.870447 2.519674 ESP Fit Center 2149 is at 1.677054 2.602561 2.519674 ESP Fit Center 2150 is at 1.468677 2.241640 2.519674 ESP Fit Center 2151 is at 1.996308 0.791986 2.519674 ESP Fit Center 2152 is at 2.387930 0.649447 2.519674 ESP Fit Center 2153 is at 4.081791 2.247429 2.279720 ESP Fit Center 2154 is at 1.706669 3.091548 2.279720 ESP Fit Center 2155 is at 1.399626 2.804790 2.279720 ESP Fit Center 2156 is at 4.385257 2.255205 1.983904 ESP Fit Center 2157 is at 4.493555 3.050503 -0.379635 ESP Fit Center 2158 is at 4.506326 2.650870 -0.758787 ESP Fit Center 2159 is at 4.302233 3.018575 -0.758787 ESP Fit Center 2160 is at 4.239257 2.656337 -1.101477 ESP Fit Center 2161 is at 4.004686 3.012986 -1.101477 ESP Fit Center 2162 is at 3.694188 3.305925 -1.101477 ESP Fit Center 2163 is at 3.324503 3.519363 -1.101477 ESP Fit Center 2164 is at 2.915561 3.641792 -1.101477 ESP Fit Center 2165 is at 2.489408 3.666612 -1.101477 ESP Fit Center 2166 is at 3.914412 2.632773 -1.397293 ESP Fit Center 2167 is at 3.649276 2.958670 -1.397293 ESP Fit Center 2168 is at 3.306046 3.200948 -1.397293 ESP Fit Center 2169 is at 2.910177 3.341640 -1.397293 ESP Fit Center 2170 is at 2.491031 3.370310 -1.397293 ESP Fit Center 2171 is at 2.079692 3.284833 -1.397293 ESP Fit Center 2172 is at 3.723939 2.241640 -1.637248 ESP Fit Center 2173 is at 3.515561 2.602561 -1.637248 ESP Fit Center 2174 is at 3.196308 2.870447 -1.637248 ESP Fit Center 2175 is at 2.804686 3.012986 -1.637248 ESP Fit Center 2176 is at 2.387930 3.012986 -1.637248 ESP Fit Center 2177 is at 1.996308 2.870447 -1.637248 ESP Fit Center 2178 is at 3.307183 2.241640 -1.814049 ESP Fit Center 2179 is at 3.006732 2.542092 -1.814049 ESP Fit Center 2180 is at 2.596308 2.652065 -1.814049 ESP Fit Center 2181 is at 2.185884 2.542092 -1.814049 ESP Fit Center 2182 is at 3.013063 1.831216 -1.922325 ESP Fit Center 2183 is at 2.804686 2.192137 -1.922325 ESP Fit Center 2184 is at 2.387930 2.192137 -1.922325 ESP Fit Center 2185 is at 2.387930 1.470295 -1.922325 ESP Fit Center 2186 is at 2.596308 1.831216 -1.958787 ESP Fit Center 2187 is at 3.374271 0.819465 2.713966 ESP Fit Center 2188 is at 3.791026 0.819465 2.677505 ESP Fit Center 2189 is at 3.582648 1.180386 2.677505 ESP Fit Center 2190 is at 2.957515 0.819465 2.677505 ESP Fit Center 2191 is at 3.165893 0.458544 2.677505 ESP Fit Center 2192 is at 3.582648 0.458544 2.677505 ESP Fit Center 2193 is at 4.195119 0.819465 2.569228 ESP Fit Center 2194 is at 4.085146 1.229889 2.569228 ESP Fit Center 2195 is at 3.784695 1.530341 2.569228 ESP Fit Center 2196 is at 2.663395 0.409041 2.569228 ESP Fit Center 2197 is at 2.963846 0.108590 2.569228 ESP Fit Center 2198 is at 3.374271 -0.001383 2.569228 ESP Fit Center 2199 is at 3.784695 0.108590 2.569228 ESP Fit Center 2200 is at 4.085146 0.409041 2.569228 ESP Fit Center 2201 is at 4.574271 0.819465 2.392427 ESP Fit Center 2202 is at 4.501902 1.229889 2.392427 ESP Fit Center 2203 is at 4.293524 1.590810 2.392427 ESP Fit Center 2204 is at 2.246639 0.409041 2.392427 ESP Fit Center 2205 is at 2.455017 0.048120 2.392427 ESP Fit Center 2206 is at 4.293524 0.048120 2.392427 ESP Fit Center 2207 is at 4.501902 0.409041 2.392427 ESP Fit Center 2208 is at 4.916961 0.819465 2.152473 ESP Fit Center 2209 is at 4.859754 1.235678 2.152473 ESP Fit Center 2210 is at 4.692375 1.621022 2.152473 ESP Fit Center 2211 is at 4.427239 1.946919 2.152473 ESP Fit Center 2212 is at 4.692375 0.017908 2.152473 ESP Fit Center 2213 is at 4.859754 0.403252 2.152473 ESP Fit Center 2214 is at 5.212777 0.819465 1.856656 ESP Fit Center 2215 is at 5.163220 1.243454 1.856656 ESP Fit Center 2216 is at 5.017220 1.644586 1.856656 ESP Fit Center 2217 is at 4.782648 2.001235 1.856656 ESP Fit Center 2218 is at 4.782648 -0.362304 1.856656 ESP Fit Center 2219 is at 5.017220 -0.005655 1.856656 ESP Fit Center 2220 is at 5.163220 0.395476 1.856656 ESP Fit Center 2221 is at 5.452732 0.819465 1.513966 ESP Fit Center 2222 is at 5.410185 1.237856 1.513966 ESP Fit Center 2223 is at 5.284289 1.639119 1.513966 ESP Fit Center 2224 is at 5.080195 2.006824 1.513966 ESP Fit Center 2225 is at 4.806261 2.325919 1.513966 ESP Fit Center 2226 is at 5.080195 -0.367893 1.513966 ESP Fit Center 2227 is at 5.284289 -0.000188 1.513966 ESP Fit Center 2228 is at 5.410185 0.401074 1.513966 ESP Fit Center 2229 is at 5.629533 0.819465 1.134814 ESP Fit Center 2230 is at 5.588777 1.246276 1.134814 ESP Fit Center 2231 is at 5.467984 1.657662 1.134814 ESP Fit Center 2232 is at 5.271518 2.038752 1.134814 ESP Fit Center 2233 is at 5.006481 2.375774 1.134814 ESP Fit Center 2234 is at 5.467984 -0.018731 1.134814 ESP Fit Center 2235 is at 5.588777 0.392654 1.134814 ESP Fit Center 2236 is at 5.737809 0.819465 0.730722 ESP Fit Center 2237 is at 5.699826 1.241491 0.730722 ESP Fit Center 2238 is at 5.587098 1.649953 0.730722 ESP Fit Center 2239 is at 5.403247 2.031723 0.730722 ESP Fit Center 2240 is at 5.154184 2.374529 0.730722 ESP Fit Center 2241 is at 4.847913 2.667354 0.730722 ESP Fit Center 2242 is at 5.699826 0.397439 0.730722 ESP Fit Center 2243 is at 5.774271 0.819465 0.313966 ESP Fit Center 2244 is at 5.737809 1.236221 0.313966 ESP Fit Center 2245 is at 5.629533 1.640314 0.313966 ESP Fit Center 2246 is at 5.452732 2.019465 0.313966 ESP Fit Center 2247 is at 5.212777 2.362156 0.313966 ESP Fit Center 2248 is at 4.916961 2.657972 0.313966 ESP Fit Center 2249 is at 5.737809 0.819465 -0.102790 ESP Fit Center 2250 is at 5.699826 1.241491 -0.102790 ESP Fit Center 2251 is at 5.587098 1.649953 -0.102790 ESP Fit Center 2252 is at 5.403247 2.031723 -0.102790 ESP Fit Center 2253 is at 5.154184 2.374529 -0.102790 ESP Fit Center 2254 is at 4.847913 2.667354 -0.102790 ESP Fit Center 2255 is at 5.629533 0.819465 -0.506882 ESP Fit Center 2256 is at 5.588777 1.246276 -0.506882 ESP Fit Center 2257 is at 5.467984 1.657662 -0.506882 ESP Fit Center 2258 is at 5.271518 2.038752 -0.506882 ESP Fit Center 2259 is at 5.006481 2.375774 -0.506882 ESP Fit Center 2260 is at 4.682451 2.656548 -0.506882 ESP Fit Center 2261 is at 5.452732 0.819465 -0.886034 ESP Fit Center 2262 is at 5.410185 1.237856 -0.886034 ESP Fit Center 2263 is at 5.284289 1.639119 -0.886034 ESP Fit Center 2264 is at 5.080195 2.006824 -0.886034 ESP Fit Center 2265 is at 4.806261 2.325919 -0.886034 ESP Fit Center 2266 is at 4.473702 2.583339 -0.886034 ESP Fit Center 2267 is at 5.212777 0.819465 -1.228724 ESP Fit Center 2268 is at 5.163220 1.243454 -1.228724 ESP Fit Center 2269 is at 5.017220 1.644586 -1.228724 ESP Fit Center 2270 is at 4.782648 2.001235 -1.228724 ESP Fit Center 2271 is at 4.472151 2.294174 -1.228724 ESP Fit Center 2272 is at 4.916961 0.819465 -1.524541 ESP Fit Center 2273 is at 4.859754 1.235678 -1.524541 ESP Fit Center 2274 is at 4.692375 1.621022 -1.524541 ESP Fit Center 2275 is at 4.427239 1.946919 -1.524541 ESP Fit Center 2276 is at 4.084008 2.189197 -1.524541 ESP Fit Center 2277 is at 4.574271 0.819465 -1.764495 ESP Fit Center 2278 is at 4.501902 1.229889 -1.764495 ESP Fit Center 2279 is at 4.293524 1.590810 -1.764495 ESP Fit Center 2280 is at 3.974271 1.858696 -1.764495 ESP Fit Center 2281 is at 3.582648 2.001235 -1.764495 ESP Fit Center 2282 is at 4.195119 0.819465 -1.941296 ESP Fit Center 2283 is at 4.085146 1.229889 -1.941296 ESP Fit Center 2284 is at 3.784695 1.530341 -1.941296 ESP Fit Center 2285 is at 3.374271 1.640314 -1.941296 ESP Fit Center 2286 is at 2.963846 1.530341 -1.941296 ESP Fit Center 2287 is at 2.663395 1.229889 -1.941296 ESP Fit Center 2288 is at 3.791026 0.819465 -2.049572 ESP Fit Center 2289 is at 3.582648 1.180386 -2.049572 ESP Fit Center 2290 is at 3.165893 1.180386 -2.049572 ESP Fit Center 2291 is at 3.374271 0.819465 -2.086034 ESP Fit Center 2292 is at 2.581945 -0.257162 2.404024 ESP Fit Center 2293 is at 2.165189 -0.257162 2.367562 ESP Fit Center 2294 is at 1.761097 -0.257162 2.259286 ESP Fit Center 2295 is at 1.871069 -0.667586 2.259286 ESP Fit Center 2296 is at 3.501198 0.514183 -2.074437 ESP Fit Center 2297 is at 2.790323 0.924608 -2.074437 ESP Fit Center 2298 is at 2.373567 0.924608 -2.074437 ESP Fit Center 2299 is at 2.992369 0.453714 -2.251239 ESP Fit Center 2300 is at 2.581945 0.563687 -2.251239 ESP Fit Center 2301 is at 1.871069 -0.667586 -2.251239 ESP Fit Center 2302 is at 2.171521 -0.968037 -2.251239 ESP Fit Center 2303 is at 2.790323 0.103759 -2.359515 ESP Fit Center 2304 is at 2.373567 0.103759 -2.359515 ESP Fit Center 2305 is at 2.165189 -0.257162 -2.359515 ESP Fit Center 2306 is at 1.270247 0.141605 2.337499 ESP Fit Center 2307 is at 1.687002 0.141605 2.301037 ESP Fit Center 2308 is at 0.853491 0.141605 2.301037 ESP Fit Center 2309 is at 1.061869 -0.219316 2.301037 ESP Fit Center 2310 is at 1.478624 -0.219316 2.301037 ESP Fit Center 2311 is at 0.449398 0.141605 2.192761 ESP Fit Center 2312 is at 0.559371 -0.268819 2.192761 ESP Fit Center 2313 is at 0.859822 -0.569270 2.192761 ESP Fit Center 2314 is at 1.270247 -0.679243 2.192761 ESP Fit Center 2315 is at 0.070247 0.141605 2.015959 ESP Fit Center 2316 is at 0.142616 -0.268819 2.015959 ESP Fit Center 2317 is at 0.670247 -0.897625 2.015959 ESP Fit Center 2318 is at 1.061869 -1.040164 2.015959 ESP Fit Center 2319 is at 1.478624 -1.040164 2.015959 ESP Fit Center 2320 is at 1.164970 -1.397489 1.776005 ESP Fit Center 2321 is at 2.189500 0.912950 -2.140962 ESP Fit Center 2322 is at 1.870247 1.180836 -2.140962 ESP Fit Center 2323 is at 0.670247 1.180836 -2.140962 ESP Fit Center 2324 is at 2.091095 0.141605 -2.317764 ESP Fit Center 2325 is at 1.981122 0.552029 -2.317764 ESP Fit Center 2326 is at 1.680671 0.852481 -2.317764 ESP Fit Center 2327 is at 1.270247 0.962453 -2.317764 ESP Fit Center 2328 is at 0.859822 0.852481 -2.317764 ESP Fit Center 2329 is at 1.680671 -0.569270 -2.317764 ESP Fit Center 2330 is at 1.687002 0.141605 -2.426040 ESP Fit Center 2331 is at 1.478624 0.502526 -2.426040 ESP Fit Center 2332 is at 1.061869 0.502526 -2.426040 ESP Fit Center 2333 is at 1.478624 -0.219316 -2.426040 ESP Fit Center 2334 is at 1.270247 0.141605 -2.462501 ESP Fit Center 2335 is at 0.148998 -0.599238 2.035806 ESP Fit Center 2336 is at -0.059379 -0.238317 1.999344 ESP Fit Center 2337 is at -0.267757 -0.599238 1.999344 ESP Fit Center 2338 is at -0.059379 -0.960159 1.999344 ESP Fit Center 2339 is at 0.357376 -0.960159 1.999344 ESP Fit Center 2340 is at -0.261426 0.111637 1.891068 ESP Fit Center 2341 is at -0.561877 -0.188814 1.891068 ESP Fit Center 2342 is at -0.671850 -0.599238 1.891068 ESP Fit Center 2343 is at -0.561877 -1.009662 1.891068 ESP Fit Center 2344 is at -0.261426 -1.310114 1.891068 ESP Fit Center 2345 is at 0.148998 -1.420086 1.891068 ESP Fit Center 2346 is at 0.559423 -1.310114 1.891068 ESP Fit Center 2347 is at -0.978633 -1.009662 1.714267 ESP Fit Center 2348 is at -0.770255 -1.370583 1.714267 ESP Fit Center 2349 is at -0.451002 -1.638469 1.714267 ESP Fit Center 2350 is at -0.059379 -1.781007 1.714267 ESP Fit Center 2351 is at 0.357376 -1.781007 1.714267 ESP Fit Center 2352 is at 0.748998 -1.638469 1.714267 ESP Fit Center 2353 is at -1.047684 -1.572811 1.474312 ESP Fit Center 2354 is at -0.740641 -1.859570 1.474312 ESP Fit Center 2355 is at -0.367617 -2.052855 1.474312 ESP Fit Center 2356 is at 0.043721 -2.138332 1.474312 ESP Fit Center 2357 is at 0.462868 -2.109662 1.474312 ESP Fit Center 2358 is at 0.858736 -1.968970 1.474312 ESP Fit Center 2359 is at -1.112661 -1.936519 1.178496 ESP Fit Center 2360 is at -0.770255 -2.191432 1.178496 ESP Fit Center 2361 is at -0.378291 -2.360508 1.178496 ESP Fit Center 2362 is at 0.042099 -2.434634 1.178496 ESP Fit Center 2363 is at 0.468252 -2.409814 1.178496 ESP Fit Center 2364 is at 0.877194 -2.287385 1.178496 ESP Fit Center 2365 is at -0.766344 -2.465290 0.835806 ESP Fit Center 2366 is at -0.371973 -2.611349 0.835806 ESP Fit Center 2367 is at 0.043726 -2.675031 0.835806 ESP Fit Center 2368 is at 0.463735 -2.653731 0.835806 ESP Fit Center 2369 is at -0.978633 -2.552353 0.456654 ESP Fit Center 2370 is at -0.588626 -2.730463 0.456654 ESP Fit Center 2371 is at -0.171959 -2.831545 0.456654 ESP Fit Center 2372 is at 0.256308 -2.851946 0.456654 ESP Fit Center 2373 is at -0.779932 -2.772578 0.052561 ESP Fit Center 2374 is at -0.376938 -2.903518 0.052561 ESP Fit Center 2375 is at 0.042959 -2.960397 0.052561 ESP Fit Center 2376 is at 0.466264 -2.941386 0.052561 ESP Fit Center 2377 is at -0.671850 -2.854500 -0.364194 ESP Fit Center 2378 is at -0.267757 -2.962777 -0.364194 ESP Fit Center 2379 is at 0.148998 -2.999238 -0.364194 ESP Fit Center 2380 is at -0.376938 -2.903518 -0.780950 ESP Fit Center 2381 is at 0.042959 -2.960397 -0.780950 ESP Fit Center 2382 is at -0.588626 -2.730463 -1.185043 ESP Fit Center 2383 is at -0.171959 -2.831545 -1.185043 ESP Fit Center 2384 is at 0.256308 -2.851946 -1.185043 ESP Fit Center 2385 is at -0.371973 -2.611349 -1.564194 ESP Fit Center 2386 is at 0.043726 -2.675031 -1.564194 ESP Fit Center 2387 is at 0.463735 -2.653731 -1.564194 ESP Fit Center 2388 is at -0.378291 -2.360508 -1.906885 ESP Fit Center 2389 is at 0.042099 -2.434634 -1.906885 ESP Fit Center 2390 is at 0.468252 -2.409814 -1.906885 ESP Fit Center 2391 is at 0.877194 -2.287385 -1.906885 ESP Fit Center 2392 is at 0.462868 0.911185 -2.202701 ESP Fit Center 2393 is at -0.367617 -2.052855 -2.202701 ESP Fit Center 2394 is at 0.043721 -2.138332 -2.202701 ESP Fit Center 2395 is at 0.462868 -2.109662 -2.202701 ESP Fit Center 2396 is at 0.858736 -1.968970 -2.202701 ESP Fit Center 2397 is at 1.201966 -1.726692 -2.202701 ESP Fit Center 2398 is at 1.467103 -1.400795 -2.202701 ESP Fit Center 2399 is at 1.634481 -1.015451 -2.202701 ESP Fit Center 2400 is at 1.348998 -0.599238 -2.442655 ESP Fit Center 2401 is at 1.276629 -0.188814 -2.442655 ESP Fit Center 2402 is at 0.748998 0.439992 -2.442655 ESP Fit Center 2403 is at 0.357376 0.582531 -2.442655 ESP Fit Center 2404 is at -0.451002 -1.638469 -2.442655 ESP Fit Center 2405 is at -0.059379 -1.781007 -2.442655 ESP Fit Center 2406 is at 0.357376 -1.781007 -2.442655 ESP Fit Center 2407 is at 0.748998 -1.638469 -2.442655 ESP Fit Center 2408 is at 1.068252 -1.370583 -2.442655 ESP Fit Center 2409 is at 1.276629 -1.009662 -2.442655 ESP Fit Center 2410 is at 0.969847 -0.599238 -2.619457 ESP Fit Center 2411 is at 0.859874 -0.188814 -2.619457 ESP Fit Center 2412 is at 0.559423 0.111637 -2.619457 ESP Fit Center 2413 is at 0.148998 0.221610 -2.619457 ESP Fit Center 2414 is at -0.261426 -1.310114 -2.619457 ESP Fit Center 2415 is at 0.148998 -1.420086 -2.619457 ESP Fit Center 2416 is at 0.559423 -1.310114 -2.619457 ESP Fit Center 2417 is at 0.859874 -1.009662 -2.619457 ESP Fit Center 2418 is at 0.565754 -0.599238 -2.727733 ESP Fit Center 2419 is at 0.357376 -0.238317 -2.727733 ESP Fit Center 2420 is at -0.059379 -0.238317 -2.727733 ESP Fit Center 2421 is at -0.267757 -0.599238 -2.727733 ESP Fit Center 2422 is at -0.059379 -0.960159 -2.727733 ESP Fit Center 2423 is at 0.357376 -0.960159 -2.727733 ESP Fit Center 2424 is at 0.148998 -0.599238 -2.764194 ESP Fit Center 2425 is at -0.975622 -0.003844 1.930491 ESP Fit Center 2426 is at -0.558866 -0.003844 1.894029 ESP Fit Center 2427 is at -0.767244 0.357077 1.894029 ESP Fit Center 2428 is at -1.392378 -0.003844 1.894029 ESP Fit Center 2429 is at -1.184000 -0.364765 1.894029 ESP Fit Center 2430 is at -0.767244 -0.364765 1.894029 ESP Fit Center 2431 is at -1.796470 -0.003844 1.785753 ESP Fit Center 2432 is at -1.686498 -0.414268 1.785753 ESP Fit Center 2433 is at -1.386046 -0.714720 1.785753 ESP Fit Center 2434 is at -0.975622 -0.824693 1.785753 ESP Fit Center 2435 is at -1.894875 -0.775189 1.608952 ESP Fit Center 2436 is at -1.575622 -1.043075 1.608952 ESP Fit Center 2437 is at -1.184000 -1.185614 1.608952 ESP Fit Center 2438 is at 0.342482 0.797713 -2.308016 ESP Fit Center 2439 is at 0.152009 0.406580 -2.547970 ESP Fit Center 2440 is at -0.056369 0.767501 -2.547970 ESP Fit Center 2441 is at -0.375622 1.035386 -2.547970 ESP Fit Center 2442 is at -0.154774 -0.003844 -2.724772 ESP Fit Center 2443 is at -0.264746 0.406580 -2.724772 ESP Fit Center 2444 is at -0.565198 0.707031 -2.724772 ESP Fit Center 2445 is at -0.975622 0.817004 -2.724772 ESP Fit Center 2446 is at -1.386046 0.707031 -2.724772 ESP Fit Center 2447 is at -0.565198 -0.714720 -2.724772 ESP Fit Center 2448 is at -0.264746 -0.414268 -2.724772 ESP Fit Center 2449 is at -0.558866 -0.003844 -2.833048 ESP Fit Center 2450 is at -0.767244 0.357077 -2.833048 ESP Fit Center 2451 is at -1.184000 0.357077 -2.833048 ESP Fit Center 2452 is at -0.767244 -0.364765 -2.833048 ESP Fit Center 2453 is at -0.975622 -0.003844 -2.869509 ESP Fit Center 2454 is at -1.510859 1.425264 2.111636 ESP Fit Center 2455 is at -1.302482 1.064343 2.111636 ESP Fit Center 2456 is at -1.804979 1.835688 2.003360 ESP Fit Center 2457 is at -1.914952 1.425264 2.003360 ESP Fit Center 2458 is at -1.804979 1.014840 2.003360 ESP Fit Center 2459 is at -1.504528 0.714388 2.003360 ESP Fit Center 2460 is at -1.094104 0.604416 2.003360 ESP Fit Center 2461 is at -2.013357 2.196609 1.826559 ESP Fit Center 2462 is at -2.221735 1.835688 1.826559 ESP Fit Center 2463 is at -2.294104 1.425264 1.826559 ESP Fit Center 2464 is at -2.221735 1.014840 1.826559 ESP Fit Center 2465 is at -2.013357 0.653919 1.826559 ESP Fit Center 2466 is at -1.694104 0.386033 1.826559 ESP Fit Center 2467 is at -1.983743 2.685595 1.586604 ESP Fit Center 2468 is at -2.290786 2.398837 1.586604 ESP Fit Center 2469 is at -2.509077 2.039873 1.586604 ESP Fit Center 2470 is at -2.622425 1.635327 1.586604 ESP Fit Center 2471 is at -2.622425 1.215201 1.586604 ESP Fit Center 2472 is at -2.509077 0.810654 1.586604 ESP Fit Center 2473 is at -2.013357 3.017457 1.290788 ESP Fit Center 2474 is at -2.355764 2.762545 1.290788 ESP Fit Center 2475 is at -2.630154 2.435540 1.290788 ESP Fit Center 2476 is at -2.821735 2.054070 1.290788 ESP Fit Center 2477 is at -2.920179 1.638702 1.290788 ESP Fit Center 2478 is at -2.009446 3.291316 0.948098 ESP Fit Center 2479 is at 0.448586 1.425264 -2.090409 ESP Fit Center 2480 is at 0.391379 1.841477 -2.090409 ESP Fit Center 2481 is at -0.384366 2.794996 -2.090409 ESP Fit Center 2482 is at -0.780234 2.935687 -2.090409 ESP Fit Center 2483 is at -1.199381 2.964358 -2.090409 ESP Fit Center 2484 is at -1.610719 2.878881 -2.090409 ESP Fit Center 2485 is at 0.105896 1.425264 -2.330363 ESP Fit Center 2486 is at 0.033527 1.835688 -2.330363 ESP Fit Center 2487 is at -0.174851 2.196609 -2.330363 ESP Fit Center 2488 is at -0.494104 2.464494 -2.330363 ESP Fit Center 2489 is at -0.885726 2.607033 -2.330363 ESP Fit Center 2490 is at -1.302482 2.607033 -2.330363 ESP Fit Center 2491 is at -1.694104 2.464494 -2.330363 ESP Fit Center 2492 is at -2.013357 2.196609 -2.330363 ESP Fit Center 2493 is at -2.221735 1.835688 -2.330363 ESP Fit Center 2494 is at -0.273256 1.425264 -2.507165 ESP Fit Center 2495 is at -0.383228 1.835688 -2.507165 ESP Fit Center 2496 is at -0.683680 2.136139 -2.507165 ESP Fit Center 2497 is at -1.094104 2.246112 -2.507165 ESP Fit Center 2498 is at -1.504528 2.136139 -2.507165 ESP Fit Center 2499 is at -1.804979 1.835688 -2.507165 ESP Fit Center 2500 is at -1.914952 1.425264 -2.507165 ESP Fit Center 2501 is at -1.804979 1.014840 -2.507165 ESP Fit Center 2502 is at -0.677348 1.425264 -2.615441 ESP Fit Center 2503 is at -0.885726 1.786185 -2.615441 ESP Fit Center 2504 is at -1.302482 1.786185 -2.615441 ESP Fit Center 2505 is at -1.510859 1.425264 -2.615441 ESP Fit Center 2506 is at -1.302482 1.064343 -2.615441 ESP Fit Center 2507 is at -1.094104 1.425264 -2.651902 ESP Fit Center 2508 is at 1.100043 -2.651684 1.028204 ESP Fit Center 2509 is at 1.307918 -3.011733 1.028204 ESP Fit Center 2510 is at 0.784639 -2.665165 0.724188 ESP Fit Center 2511 is at 0.962130 -3.053817 0.724188 ESP Fit Center 2512 is at 1.241928 -3.376720 0.724188 ESP Fit Center 2513 is at 1.601364 -3.607716 0.724188 ESP Fit Center 2514 is at 2.011319 -3.728089 0.724188 ESP Fit Center 2515 is at 0.693235 -3.046158 0.360144 ESP Fit Center 2516 is at 0.930131 -3.389361 0.360144 ESP Fit Center 2517 is at 1.242277 -3.665899 0.360144 ESP Fit Center 2518 is at 1.611533 -3.859699 0.360144 ESP Fit Center 2519 is at 2.016438 -3.959500 0.360144 ESP Fit Center 2520 is at 0.538461 -3.054422 -0.045673 ESP Fit Center 2521 is at 0.761470 -3.409339 -0.045673 ESP Fit Center 2522 is at 1.057863 -3.705732 -0.045673 ESP Fit Center 2523 is at 1.412780 -3.928741 -0.045673 ESP Fit Center 2524 is at 1.808421 -4.067182 -0.045673 ESP Fit Center 2525 is at 2.224950 -4.114114 -0.045673 ESP Fit Center 2526 is at 2.641478 -4.067182 -0.045673 ESP Fit Center 2527 is at 0.579784 -3.232115 -0.472913 ESP Fit Center 2528 is at 0.831039 -3.562635 -0.472913 ESP Fit Center 2529 is at 1.147471 -3.831415 -0.472913 ESP Fit Center 2530 is at 1.514285 -4.025887 -0.472913 ESP Fit Center 2531 is at 1.914328 -4.136959 -0.472913 ESP Fit Center 2532 is at 2.328897 -4.159436 -0.472913 ESP Fit Center 2533 is at 2.738604 -4.092268 -0.472913 ESP Fit Center 2534 is at 0.538461 -3.054422 -0.900153 ESP Fit Center 2535 is at 0.761470 -3.409339 -0.900153 ESP Fit Center 2536 is at 1.057863 -3.705732 -0.900153 ESP Fit Center 2537 is at 1.412780 -3.928741 -0.900153 ESP Fit Center 2538 is at 1.808421 -4.067182 -0.900153 ESP Fit Center 2539 is at 2.224950 -4.114114 -0.900153 ESP Fit Center 2540 is at 2.641478 -4.067182 -0.900153 ESP Fit Center 2541 is at 3.037120 -3.928741 -0.900153 ESP Fit Center 2542 is at 0.693235 -3.046158 -1.305969 ESP Fit Center 2543 is at 0.930131 -3.389361 -1.305969 ESP Fit Center 2544 is at 1.242277 -3.665899 -1.305969 ESP Fit Center 2545 is at 1.611533 -3.859699 -1.305969 ESP Fit Center 2546 is at 2.016438 -3.959500 -1.305969 ESP Fit Center 2547 is at 2.433461 -3.959500 -1.305969 ESP Fit Center 2548 is at 2.838367 -3.859699 -1.305969 ESP Fit Center 2549 is at 0.784639 -2.665165 -1.670013 ESP Fit Center 2550 is at 0.962130 -3.053817 -1.670013 ESP Fit Center 2551 is at 1.241928 -3.376720 -1.670013 ESP Fit Center 2552 is at 1.601364 -3.607716 -1.670013 ESP Fit Center 2553 is at 2.011319 -3.728089 -1.670013 ESP Fit Center 2554 is at 2.438581 -3.728089 -1.670013 ESP Fit Center 2555 is at 2.848536 -3.607716 -1.670013 ESP Fit Center 2556 is at 1.027849 -2.242252 -1.974029 ESP Fit Center 2557 is at 1.100043 -2.651684 -1.974029 ESP Fit Center 2558 is at 1.307918 -3.011733 -1.974029 ESP Fit Center 2559 is at 1.626400 -3.278971 -1.974029 ESP Fit Center 2560 is at 2.017076 -3.421166 -1.974029 ESP Fit Center 2561 is at 2.432824 -3.421166 -1.974029 ESP Fit Center 2562 is at 1.808421 -1.520804 -2.202773 ESP Fit Center 2563 is at 1.503502 -1.825724 -2.202773 ESP Fit Center 2564 is at 1.391893 -2.242252 -2.202773 ESP Fit Center 2565 is at 1.503502 -2.658780 -2.202773 ESP Fit Center 2566 is at 1.808421 -2.963700 -2.202773 ESP Fit Center 2567 is at 2.224950 -3.075309 -2.202773 ESP Fit Center 2568 is at 2.641478 -2.963700 -2.202773 ESP Fit Center 2569 is at 2.011330 -1.872251 -2.344774 ESP Fit Center 2570 is at 1.797710 -2.242252 -2.344774 ESP Fit Center 2571 is at 2.011330 -2.612253 -2.344774 ESP Fit Center 2572 is at 2.438570 -2.612253 -2.344774 ESP Fit Center 2573 is at 2.224950 -2.242252 -2.392913 ESP Fit Center 2574 is at 5.563058 -3.496049 0.500090 ESP Fit Center 2575 is at 5.770933 -3.136000 0.500090 ESP Fit Center 2576 is at 6.147143 -2.726567 0.196074 ESP Fit Center 2577 is at 4.859658 -4.212405 0.196074 ESP Fit Center 2578 is at 5.269613 -4.092031 0.196074 ESP Fit Center 2579 is at 5.629049 -3.861035 0.196074 ESP Fit Center 2580 is at 5.908846 -3.538132 0.196074 ESP Fit Center 2581 is at 6.086337 -3.149481 0.196074 ESP Fit Center 2582 is at 6.375887 -2.726567 -0.167970 ESP Fit Center 2583 is at 4.032609 -4.344015 -0.167970 ESP Fit Center 2584 is at 4.437515 -4.443815 -0.167970 ESP Fit Center 2585 is at 4.854538 -4.443815 -0.167970 ESP Fit Center 2586 is at 5.259443 -4.344015 -0.167970 ESP Fit Center 2587 is at 5.628699 -4.150214 -0.167970 ESP Fit Center 2588 is at 5.940845 -3.873677 -0.167970 ESP Fit Center 2589 is at 6.177742 -3.530474 -0.167970 ESP Fit Center 2590 is at 6.325620 -3.140550 -0.167970 ESP Fit Center 2591 is at 6.517888 -2.726567 -0.573786 ESP Fit Center 2592 is at 3.478940 -4.190048 -0.573786 ESP Fit Center 2593 is at 3.833856 -4.413056 -0.573786 ESP Fit Center 2594 is at 4.229498 -4.551497 -0.573786 ESP Fit Center 2595 is at 4.646026 -4.598429 -0.573786 ESP Fit Center 2596 is at 5.062555 -4.551497 -0.573786 ESP Fit Center 2597 is at 5.458197 -4.413056 -0.573786 ESP Fit Center 2598 is at 5.813113 -4.190048 -0.573786 ESP Fit Center 2599 is at 6.109507 -3.893654 -0.573786 ESP Fit Center 2600 is at 6.332515 -3.538738 -0.573786 ESP Fit Center 2601 is at 6.470956 -3.143096 -0.573786 ESP Fit Center 2602 is at 6.566026 -2.726567 -1.001026 ESP Fit Center 2603 is at 3.252115 -4.046950 -1.001026 ESP Fit Center 2604 is at 3.568547 -4.315730 -1.001026 ESP Fit Center 2605 is at 3.935361 -4.510203 -1.001026 ESP Fit Center 2606 is at 4.335405 -4.621274 -1.001026 ESP Fit Center 2607 is at 4.749973 -4.643752 -1.001026 ESP Fit Center 2608 is at 5.159681 -4.576583 -1.001026 ESP Fit Center 2609 is at 5.545371 -4.422911 -1.001026 ESP Fit Center 2610 is at 5.889008 -4.189919 -1.001026 ESP Fit Center 2611 is at 6.174525 -3.888502 -1.001026 ESP Fit Center 2612 is at 6.388571 -3.532754 -1.001026 ESP Fit Center 2613 is at 6.521138 -3.139311 -1.001026 ESP Fit Center 2614 is at 6.517888 -2.726567 -1.428267 ESP Fit Center 2615 is at 3.182546 -3.893654 -1.428267 ESP Fit Center 2616 is at 3.478940 -4.190048 -1.428267 ESP Fit Center 2617 is at 3.833856 -4.413056 -1.428267 ESP Fit Center 2618 is at 4.229498 -4.551497 -1.428267 ESP Fit Center 2619 is at 4.646026 -4.598429 -1.428267 ESP Fit Center 2620 is at 5.062555 -4.551497 -1.428267 ESP Fit Center 2621 is at 5.458197 -4.413056 -1.428267 ESP Fit Center 2622 is at 5.813113 -4.190048 -1.428267 ESP Fit Center 2623 is at 6.109507 -3.893654 -1.428267 ESP Fit Center 2624 is at 6.332515 -3.538738 -1.428267 ESP Fit Center 2625 is at 6.470956 -3.143096 -1.428267 ESP Fit Center 2626 is at 6.375887 -2.726567 -1.834083 ESP Fit Center 2627 is at 3.351207 -3.873677 -1.834083 ESP Fit Center 2628 is at 3.663354 -4.150214 -1.834083 ESP Fit Center 2629 is at 4.032609 -4.344015 -1.834083 ESP Fit Center 2630 is at 4.437515 -4.443815 -1.834083 ESP Fit Center 2631 is at 4.854538 -4.443815 -1.834083 ESP Fit Center 2632 is at 5.259443 -4.344015 -1.834083 ESP Fit Center 2633 is at 5.628699 -4.150214 -1.834083 ESP Fit Center 2634 is at 5.940845 -3.873677 -1.834083 ESP Fit Center 2635 is at 6.177742 -3.530474 -1.834083 ESP Fit Center 2636 is at 6.325620 -3.140550 -1.834083 ESP Fit Center 2637 is at 6.147143 -2.726567 -2.198127 ESP Fit Center 2638 is at 3.383207 -3.538132 -2.198127 ESP Fit Center 2639 is at 3.663004 -3.861035 -2.198127 ESP Fit Center 2640 is at 4.022440 -4.092031 -2.198127 ESP Fit Center 2641 is at 4.432395 -4.212405 -2.198127 ESP Fit Center 2642 is at 4.859658 -4.212405 -2.198127 ESP Fit Center 2643 is at 5.269613 -4.092031 -2.198127 ESP Fit Center 2644 is at 5.629049 -3.861035 -2.198127 ESP Fit Center 2645 is at 5.908846 -3.538132 -2.198127 ESP Fit Center 2646 is at 6.086337 -3.149481 -2.198127 ESP Fit Center 2647 is at 5.843127 -2.726567 -2.502143 ESP Fit Center 2648 is at 3.728994 -3.496049 -2.502143 ESP Fit Center 2649 is at 4.047476 -3.763287 -2.502143 ESP Fit Center 2650 is at 4.438152 -3.905481 -2.502143 ESP Fit Center 2651 is at 4.853901 -3.905481 -2.502143 ESP Fit Center 2652 is at 5.244577 -3.763287 -2.502143 ESP Fit Center 2653 is at 5.563058 -3.496049 -2.502143 ESP Fit Center 2654 is at 5.770933 -3.136000 -2.502143 ESP Fit Center 2655 is at 4.229498 -3.448016 -2.730887 ESP Fit Center 2656 is at 4.646026 -3.559624 -2.730887 ESP Fit Center 2657 is at 5.062555 -3.448016 -2.730887 ESP Fit Center 2658 is at 5.367475 -3.143096 -2.730887 ESP Fit Center 2659 is at 4.859646 -3.096568 -2.872888 ESP Fit Center 2660 is at 4.568339 0.499433 -1.992377 ESP Fit Center 2661 is at 4.158631 0.566601 -1.992377 ESP Fit Center 2662 is at 5.518165 -0.183496 -2.419617 ESP Fit Center 2663 is at 5.221771 0.112897 -2.419617 ESP Fit Center 2664 is at 4.866855 0.335906 -2.419617 ESP Fit Center 2665 is at 4.471213 0.474347 -2.419617 ESP Fit Center 2666 is at 4.054684 0.521279 -2.419617 ESP Fit Center 2667 is at 3.638156 0.474347 -2.419617 ESP Fit Center 2668 is at 3.242514 0.335906 -2.419617 ESP Fit Center 2669 is at 2.887598 0.112897 -2.419617 ESP Fit Center 2670 is at 2.591204 -0.183496 -2.419617 ESP Fit Center 2671 is at 2.368195 -0.538413 -2.419617 ESP Fit Center 2672 is at 2.229754 -0.934055 -2.419617 ESP Fit Center 2673 is at 2.182823 -1.350583 -2.419617 ESP Fit Center 2674 is at 2.229754 -1.767111 -2.419617 ESP Fit Center 2675 is at 2.368195 -2.162753 -2.419617 ESP Fit Center 2676 is at 5.784545 -1.350583 -2.825434 ESP Fit Center 2677 is at 5.734278 -0.936600 -2.825434 ESP Fit Center 2678 is at 5.586399 -0.546677 -2.825434 ESP Fit Center 2679 is at 5.349503 -0.203473 -2.825434 ESP Fit Center 2680 is at 5.037357 0.073064 -2.825434 ESP Fit Center 2681 is at 4.668101 0.266864 -2.825434 ESP Fit Center 2682 is at 4.263196 0.366665 -2.825434 ESP Fit Center 2683 is at 3.846173 0.366665 -2.825434 ESP Fit Center 2684 is at 3.441267 0.266864 -2.825434 ESP Fit Center 2685 is at 3.072012 0.073064 -2.825434 ESP Fit Center 2686 is at 2.759865 -0.203473 -2.825434 ESP Fit Center 2687 is at 2.522969 -0.546677 -2.825434 ESP Fit Center 2688 is at 2.375091 -0.936600 -2.825434 ESP Fit Center 2689 is at 2.324824 -1.350583 -2.825434 ESP Fit Center 2690 is at 2.375091 -1.764566 -2.825434 ESP Fit Center 2691 is at 2.522969 -2.154489 -2.825434 ESP Fit Center 2692 is at 2.759865 -2.497692 -2.825434 ESP Fit Center 2693 is at 3.072012 -2.774230 -2.825434 ESP Fit Center 2694 is at 3.441267 -2.968030 -2.825434 ESP Fit Center 2695 is at 5.555801 -1.350583 -3.189477 ESP Fit Center 2696 is at 5.494995 -0.927670 -3.189477 ESP Fit Center 2697 is at 5.317504 -0.539018 -3.189477 ESP Fit Center 2698 is at 5.037707 -0.216115 -3.189477 ESP Fit Center 2699 is at 4.678271 0.014881 -3.189477 ESP Fit Center 2700 is at 4.268315 0.135254 -3.189477 ESP Fit Center 2701 is at 3.841053 0.135254 -3.189477 ESP Fit Center 2702 is at 3.431098 0.014881 -3.189477 ESP Fit Center 2703 is at 3.071662 -0.216115 -3.189477 ESP Fit Center 2704 is at 2.791865 -0.539018 -3.189477 ESP Fit Center 2705 is at 2.614374 -0.927670 -3.189477 ESP Fit Center 2706 is at 2.553568 -1.350583 -3.189477 ESP Fit Center 2707 is at 2.614374 -1.773496 -3.189477 ESP Fit Center 2708 is at 2.791865 -2.162148 -3.189477 ESP Fit Center 2709 is at 3.071662 -2.485051 -3.189477 ESP Fit Center 2710 is at 3.431098 -2.716047 -3.189477 ESP Fit Center 2711 is at 3.841053 -2.836420 -3.189477 ESP Fit Center 2712 is at 4.268315 -2.836420 -3.189477 ESP Fit Center 2713 is at 4.678271 -2.716047 -3.189477 ESP Fit Center 2714 is at 5.037707 -2.485051 -3.189477 ESP Fit Center 2715 is at 5.317504 -2.162148 -3.189477 ESP Fit Center 2716 is at 5.494995 -1.773496 -3.189477 ESP Fit Center 2717 is at 5.251785 -1.350583 -3.493493 ESP Fit Center 2718 is at 5.179591 -0.941151 -3.493493 ESP Fit Center 2719 is at 4.971716 -0.581102 -3.493493 ESP Fit Center 2720 is at 4.653235 -0.313864 -3.493493 ESP Fit Center 2721 is at 4.262559 -0.171669 -3.493493 ESP Fit Center 2722 is at 3.846810 -0.171669 -3.493493 ESP Fit Center 2723 is at 3.456134 -0.313864 -3.493493 ESP Fit Center 2724 is at 3.137652 -0.581102 -3.493493 ESP Fit Center 2725 is at 2.929778 -0.941151 -3.493493 ESP Fit Center 2726 is at 2.857584 -1.350583 -3.493493 ESP Fit Center 2727 is at 2.929778 -1.760015 -3.493493 ESP Fit Center 2728 is at 3.137652 -2.120064 -3.493493 ESP Fit Center 2729 is at 3.456134 -2.387302 -3.493493 ESP Fit Center 2730 is at 3.846810 -2.529497 -3.493493 ESP Fit Center 2731 is at 4.262559 -2.529497 -3.493493 ESP Fit Center 2732 is at 4.653235 -2.387302 -3.493493 ESP Fit Center 2733 is at 4.971716 -2.120064 -3.493493 ESP Fit Center 2734 is at 5.179591 -1.760015 -3.493493 ESP Fit Center 2735 is at 4.887741 -1.350583 -3.722237 ESP Fit Center 2736 is at 4.776133 -0.934055 -3.722237 ESP Fit Center 2737 is at 4.471213 -0.629135 -3.722237 ESP Fit Center 2738 is at 4.054684 -0.517526 -3.722237 ESP Fit Center 2739 is at 3.638156 -0.629135 -3.722237 ESP Fit Center 2740 is at 3.333236 -0.934055 -3.722237 ESP Fit Center 2741 is at 3.221628 -1.350583 -3.722237 ESP Fit Center 2742 is at 3.333236 -1.767111 -3.722237 ESP Fit Center 2743 is at 3.638156 -2.072031 -3.722237 ESP Fit Center 2744 is at 4.054684 -2.183640 -3.722237 ESP Fit Center 2745 is at 4.471213 -2.072031 -3.722237 ESP Fit Center 2746 is at 4.776133 -1.767111 -3.722237 ESP Fit Center 2747 is at 4.481925 -1.350583 -3.864238 ESP Fit Center 2748 is at 4.268304 -0.980582 -3.864238 ESP Fit Center 2749 is at 3.841064 -0.980582 -3.864238 ESP Fit Center 2750 is at 3.627444 -1.350583 -3.864238 ESP Fit Center 2751 is at 3.841064 -1.720584 -3.864238 ESP Fit Center 2752 is at 4.268304 -1.720584 -3.864238 ESP Fit Center 2753 is at 4.054684 -1.350583 -3.912377 ESP Fit Center 2754 is at 5.506305 -1.040008 1.321264 ESP Fit Center 2755 is at 5.292685 -0.670007 1.321264 ESP Fit Center 2756 is at 5.912122 -1.040008 1.179263 ESP Fit Center 2757 is at 5.800513 -0.623480 1.179263 ESP Fit Center 2758 is at 5.495593 -0.318560 1.179263 ESP Fit Center 2759 is at 5.800513 -1.456537 1.179263 ESP Fit Center 2760 is at 6.276165 -1.040008 0.950519 ESP Fit Center 2761 is at 6.203971 -0.630576 0.950519 ESP Fit Center 2762 is at 5.996097 -0.270527 0.950519 ESP Fit Center 2763 is at 5.677615 -0.003289 0.950519 ESP Fit Center 2764 is at 5.677615 -2.076728 0.950519 ESP Fit Center 2765 is at 5.996097 -1.809489 0.950519 ESP Fit Center 2766 is at 6.203971 -1.449441 0.950519 ESP Fit Center 2767 is at 6.580181 -1.040008 0.646503 ESP Fit Center 2768 is at 6.519376 -0.617095 0.646503 ESP Fit Center 2769 is at 6.341884 -0.228443 0.646503 ESP Fit Center 2770 is at 6.062087 0.094460 0.646503 ESP Fit Center 2771 is at 5.702651 0.325455 0.646503 ESP Fit Center 2772 is at 6.062087 -2.174476 0.646503 ESP Fit Center 2773 is at 6.341884 -1.851573 0.646503 ESP Fit Center 2774 is at 6.519376 -1.462922 0.646503 ESP Fit Center 2775 is at 6.808925 -1.040008 0.282460 ESP Fit Center 2776 is at 6.758659 -0.626026 0.282460 ESP Fit Center 2777 is at 6.610780 -0.236102 0.282460 ESP Fit Center 2778 is at 6.373884 0.107101 0.282460 ESP Fit Center 2779 is at 6.061738 0.383639 0.282460 ESP Fit Center 2780 is at 6.373884 -2.187118 0.282460 ESP Fit Center 2781 is at 6.610780 -1.843914 0.282460 ESP Fit Center 2782 is at 6.758659 -1.453991 0.282460 ESP Fit Center 2783 is at 6.950927 -1.040008 -0.123357 ESP Fit Center 2784 is at 6.903995 -0.623480 -0.123357 ESP Fit Center 2785 is at 6.765554 -0.227838 -0.123357 ESP Fit Center 2786 is at 6.542545 0.127078 -0.123357 ESP Fit Center 2787 is at 6.246152 0.423472 -0.123357 ESP Fit Center 2788 is at 5.891235 0.646481 -0.123357 ESP Fit Center 2789 is at 6.542545 -2.207095 -0.123357 ESP Fit Center 2790 is at 6.765554 -1.852178 -0.123357 ESP Fit Center 2791 is at 6.903995 -1.456537 -0.123357 ESP Fit Center 2792 is at 6.999065 -1.040008 -0.550597 ESP Fit Center 2793 is at 6.954176 -0.627265 -0.550597 ESP Fit Center 2794 is at 6.821610 -0.233821 -0.550597 ESP Fit Center 2795 is at 6.607564 0.121926 -0.550597 ESP Fit Center 2796 is at 6.322047 0.423343 -0.550597 ESP Fit Center 2797 is at 5.978409 0.656335 -0.550597 ESP Fit Center 2798 is at 6.607564 -2.201943 -0.550597 ESP Fit Center 2799 is at 6.821610 -1.846195 -0.550597 ESP Fit Center 2800 is at 6.954176 -1.452751 -0.550597 ESP Fit Center 2801 is at 6.950927 -1.040008 -0.977837 ESP Fit Center 2802 is at 6.903995 -0.623480 -0.977837 ESP Fit Center 2803 is at 6.765554 -0.227838 -0.977837 ESP Fit Center 2804 is at 6.542545 0.127078 -0.977837 ESP Fit Center 2805 is at 6.246152 0.423472 -0.977837 ESP Fit Center 2806 is at 5.891235 0.646481 -0.977837 ESP Fit Center 2807 is at 5.495593 0.784922 -0.977837 ESP Fit Center 2808 is at 6.765554 -1.852178 -0.977837 ESP Fit Center 2809 is at 6.903995 -1.456537 -0.977837 ESP Fit Center 2810 is at 6.808925 -1.040008 -1.383654 ESP Fit Center 2811 is at 6.758659 -0.626026 -1.383654 ESP Fit Center 2812 is at 6.610780 -0.236102 -1.383654 ESP Fit Center 2813 is at 6.373884 0.107101 -1.383654 ESP Fit Center 2814 is at 6.061738 0.383639 -1.383654 ESP Fit Center 2815 is at 5.692482 0.577439 -1.383654 ESP Fit Center 2816 is at 5.287577 0.677239 -1.383654 ESP Fit Center 2817 is at 6.758659 -1.453991 -1.383654 ESP Fit Center 2818 is at 6.580181 -1.040008 -1.747698 ESP Fit Center 2819 is at 6.519376 -0.617095 -1.747698 ESP Fit Center 2820 is at 6.341884 -0.228443 -1.747698 ESP Fit Center 2821 is at 6.062087 0.094460 -1.747698 ESP Fit Center 2822 is at 5.702651 0.325455 -1.747698 ESP Fit Center 2823 is at 5.292696 0.445829 -1.747698 ESP Fit Center 2824 is at 6.203971 -0.630576 -2.051714 ESP Fit Center 2825 is at 5.996097 -0.270527 -2.051714 ESP Fit Center 2826 is at 5.677615 -0.003289 -2.051714 ESP Fit Center 2827 is at 3.515811 -3.312848 3.095228 ESP Fit Center 2828 is at 3.943051 -3.312848 3.095228 ESP Fit Center 2829 is at 4.562488 -2.942847 2.953227 ESP Fit Center 2830 is at 3.312903 -3.664295 2.953227 ESP Fit Center 2831 is at 3.729431 -3.775904 2.953227 ESP Fit Center 2832 is at 4.145960 -3.664295 2.953227 ESP Fit Center 2833 is at 4.450880 -3.359375 2.953227 ESP Fit Center 2834 is at 4.926532 -2.942847 2.724483 ESP Fit Center 2835 is at 2.812399 -3.712328 2.724483 ESP Fit Center 2836 is at 3.130881 -3.979566 2.724483 ESP Fit Center 2837 is at 3.521557 -4.121761 2.724483 ESP Fit Center 2838 is at 3.937306 -4.121761 2.724483 ESP Fit Center 2839 is at 4.327982 -3.979566 2.724483 ESP Fit Center 2840 is at 4.646463 -3.712328 2.724483 ESP Fit Center 2841 is at 4.854338 -3.352279 2.724483 ESP Fit Center 2842 is at 5.230548 -2.942847 2.420467 ESP Fit Center 2843 is at 2.466612 -3.754412 2.420467 ESP Fit Center 2844 is at 2.746409 -4.077315 2.420467 ESP Fit Center 2845 is at 3.105845 -4.308310 2.420467 ESP Fit Center 2846 is at 3.515800 -4.428684 2.420467 ESP Fit Center 2847 is at 3.943062 -4.428684 2.420467 ESP Fit Center 2848 is at 4.353018 -4.308310 2.420467 ESP Fit Center 2849 is at 4.712454 -4.077315 2.420467 ESP Fit Center 2850 is at 4.992251 -3.754412 2.420467 ESP Fit Center 2851 is at 5.169742 -3.365760 2.420467 ESP Fit Center 2852 is at 5.459292 -2.942847 2.056424 ESP Fit Center 2853 is at 5.409025 -2.528864 2.056424 ESP Fit Center 2854 is at 2.197716 -3.746753 2.056424 ESP Fit Center 2855 is at 2.434612 -4.089956 2.056424 ESP Fit Center 2856 is at 2.746759 -4.366494 2.056424 ESP Fit Center 2857 is at 3.116014 -4.560294 2.056424 ESP Fit Center 2858 is at 3.520920 -4.660094 2.056424 ESP Fit Center 2859 is at 3.937943 -4.660094 2.056424 ESP Fit Center 2860 is at 4.342848 -4.560294 2.056424 ESP Fit Center 2861 is at 4.712104 -4.366494 2.056424 ESP Fit Center 2862 is at 5.024250 -4.089956 2.056424 ESP Fit Center 2863 is at 5.261147 -3.746753 2.056424 ESP Fit Center 2864 is at 5.409025 -3.356829 2.056424 ESP Fit Center 2865 is at 5.601293 -2.942847 1.650607 ESP Fit Center 2866 is at 5.554361 -2.526318 1.650607 ESP Fit Center 2867 is at 2.042942 -3.755017 1.650607 ESP Fit Center 2868 is at 2.265951 -4.109933 1.650607 ESP Fit Center 2869 is at 2.562345 -4.406327 1.650607 ESP Fit Center 2870 is at 2.917261 -4.629336 1.650607 ESP Fit Center 2871 is at 3.312903 -4.767777 1.650607 ESP Fit Center 2872 is at 3.729431 -4.814708 1.650607 ESP Fit Center 2873 is at 4.145960 -4.767777 1.650607 ESP Fit Center 2874 is at 4.541602 -4.629336 1.650607 ESP Fit Center 2875 is at 4.896518 -4.406327 1.650607 ESP Fit Center 2876 is at 5.192912 -4.109933 1.650607 ESP Fit Center 2877 is at 5.415920 -3.755017 1.650607 ESP Fit Center 2878 is at 5.554361 -3.359375 1.650607 ESP Fit Center 2879 is at 5.649431 -2.942847 1.223367 ESP Fit Center 2880 is at 5.604543 -2.530104 1.223367 ESP Fit Center 2881 is at 2.084266 -3.932710 1.223367 ESP Fit Center 2882 is at 2.335520 -4.263230 1.223367 ESP Fit Center 2883 is at 2.651952 -4.532010 1.223367 ESP Fit Center 2884 is at 3.018766 -4.726482 1.223367 ESP Fit Center 2885 is at 3.418810 -4.837554 1.223367 ESP Fit Center 2886 is at 3.833378 -4.860031 1.223367 ESP Fit Center 2887 is at 4.243086 -4.792863 1.223367 ESP Fit Center 2888 is at 4.628776 -4.639190 1.223367 ESP Fit Center 2889 is at 4.972413 -4.406198 1.223367 ESP Fit Center 2890 is at 5.257930 -4.104781 1.223367 ESP Fit Center 2891 is at 5.471976 -3.749034 1.223367 ESP Fit Center 2892 is at 5.604543 -3.355590 1.223367 ESP Fit Center 2893 is at 5.601293 -2.942847 0.796127 ESP Fit Center 2894 is at 2.042942 -3.755017 0.796127 ESP Fit Center 2895 is at 2.265951 -4.109933 0.796127 ESP Fit Center 2896 is at 2.562345 -4.406327 0.796127 ESP Fit Center 2897 is at 2.917261 -4.629336 0.796127 ESP Fit Center 2898 is at 3.312903 -4.767777 0.796127 ESP Fit Center 2899 is at 3.729431 -4.814708 0.796127 ESP Fit Center 2900 is at 4.145960 -4.767777 0.796127 ESP Fit Center 2901 is at 4.541602 -4.629336 0.796127 ESP Fit Center 2902 is at 4.896518 -4.406327 0.796127 ESP Fit Center 2903 is at 5.192912 -4.109933 0.796127 ESP Fit Center 2904 is at 5.415920 -3.755017 0.796127 ESP Fit Center 2905 is at 5.554361 -3.359375 0.796127 ESP Fit Center 2906 is at 2.434612 -4.089956 0.390310 ESP Fit Center 2907 is at 2.746759 -4.366494 0.390310 ESP Fit Center 2908 is at 3.116014 -4.560294 0.390310 ESP Fit Center 2909 is at 3.520920 -4.660094 0.390310 ESP Fit Center 2910 is at 3.937943 -4.660094 0.390310 ESP Fit Center 2911 is at 4.342848 -4.560294 0.390310 ESP Fit Center 2912 is at 4.712104 -4.366494 0.390310 ESP Fit Center 2913 is at 5.024250 -4.089956 0.390310 ESP Fit Center 2914 is at 2.746409 -4.077315 0.026266 ESP Fit Center 2915 is at 3.105845 -4.308310 0.026266 ESP Fit Center 2916 is at 3.515800 -4.428684 0.026266 ESP Fit Center 2917 is at 3.943062 -4.428684 0.026266 ESP Fit Center 2918 is at 3.521557 -4.121761 -0.277750 ESP Fit Center 2919 is at -1.867489 -1.128222 1.568305 ESP Fit Center 2920 is at -1.665443 -1.478176 1.460029 ESP Fit Center 2921 is at -1.475867 -1.806531 1.283228 ESP Fit Center 2922 is at -1.366129 -2.137033 1.043273 ESP Fit Center 2923 is at -1.138997 -2.818760 0.025615 ESP Fit Center 2924 is at -1.345493 -3.015160 -0.378478 ESP Fit Center 2925 is at -0.955860 -2.848623 -0.378478 ESP Fit Center 2926 is at -1.659111 -3.130840 -0.795233 ESP Fit Center 2927 is at -1.255019 -3.022563 -0.795233 ESP Fit Center 2928 is at -0.875867 -2.845762 -0.795233 ESP Fit Center 2929 is at -1.758601 -3.109449 -1.211989 ESP Fit Center 2930 is at -1.345493 -3.015160 -1.211989 ESP Fit Center 2931 is at -0.955860 -2.848623 -1.211989 ESP Fit Center 2932 is at -2.813491 -2.898526 -1.616082 ESP Fit Center 2933 is at -2.396824 -2.999608 -1.616082 ESP Fit Center 2934 is at -1.968557 -3.020009 -1.616082 ESP Fit Center 2935 is at -1.544169 -2.958991 -1.616082 ESP Fit Center 2936 is at -1.138997 -2.818760 -1.616082 ESP Fit Center 2937 is at -0.767686 -2.604383 -1.616082 ESP Fit Center 2938 is at -3.348105 -2.410897 -1.995233 ESP Fit Center 2939 is at -2.991209 -2.633353 -1.995233 ESP Fit Center 2940 is at -2.596838 -2.779411 -1.995233 ESP Fit Center 2941 is at -2.181139 -2.843094 -1.995233 ESP Fit Center 2942 is at -1.761130 -2.821794 -1.995233 ESP Fit Center 2943 is at -1.354007 -2.716382 -1.995233 ESP Fit Center 2944 is at -0.976436 -2.531175 -1.995233 ESP Fit Center 2945 is at -0.643876 -2.273754 -1.995233 ESP Fit Center 2946 is at -3.337527 -2.104582 -2.337924 ESP Fit Center 2947 is at -2.995120 -2.359494 -2.337924 ESP Fit Center 2948 is at -2.603157 -2.528571 -2.337924 ESP Fit Center 2949 is at -2.182767 -2.602697 -2.337924 ESP Fit Center 2950 is at -1.756614 -2.577877 -2.337924 ESP Fit Center 2951 is at -1.347672 -2.455447 -2.337924 ESP Fit Center 2952 is at -0.977987 -2.242010 -2.337924 ESP Fit Center 2953 is at -0.667489 -1.949070 -2.337924 ESP Fit Center 2954 is at -1.761997 0.743123 -2.633740 ESP Fit Center 2955 is at -2.965506 -2.027632 -2.633740 ESP Fit Center 2956 is at -2.592482 -2.220918 -2.633740 ESP Fit Center 2957 is at -2.181144 -2.306395 -2.633740 ESP Fit Center 2958 is at -1.761997 -2.277724 -2.633740 ESP Fit Center 2959 is at -1.366129 -2.137033 -2.633740 ESP Fit Center 2960 is at -1.022899 -1.894754 -2.633740 ESP Fit Center 2961 is at -0.757762 -1.568858 -2.633740 ESP Fit Center 2962 is at -0.590384 -1.183514 -2.633740 ESP Fit Center 2963 is at -0.875867 -0.767301 -2.873694 ESP Fit Center 2964 is at -0.948236 -0.356877 -2.873694 ESP Fit Center 2965 is at -1.156614 0.004044 -2.873694 ESP Fit Center 2966 is at -1.475867 0.271930 -2.873694 ESP Fit Center 2967 is at -1.867489 0.414468 -2.873694 ESP Fit Center 2968 is at -2.284245 0.414468 -2.873694 ESP Fit Center 2969 is at -2.995120 -1.538646 -2.873694 ESP Fit Center 2970 is at -2.675867 -1.806531 -2.873694 ESP Fit Center 2971 is at -2.284245 -1.949070 -2.873694 ESP Fit Center 2972 is at -1.867489 -1.949070 -2.873694 ESP Fit Center 2973 is at -1.475867 -1.806531 -2.873694 ESP Fit Center 2974 is at -1.156614 -1.538646 -2.873694 ESP Fit Center 2975 is at -0.948236 -1.177725 -2.873694 ESP Fit Center 2976 is at -1.255019 -0.767301 -3.050496 ESP Fit Center 2977 is at -1.364991 -0.356877 -3.050496 ESP Fit Center 2978 is at -1.665443 -0.056425 -3.050496 ESP Fit Center 2979 is at -2.075867 0.053547 -3.050496 ESP Fit Center 2980 is at -2.486291 -0.056425 -3.050496 ESP Fit Center 2981 is at -2.786742 -1.177725 -3.050496 ESP Fit Center 2982 is at -2.486291 -1.478176 -3.050496 ESP Fit Center 2983 is at -2.075867 -1.588149 -3.050496 ESP Fit Center 2984 is at -1.665443 -1.478176 -3.050496 ESP Fit Center 2985 is at -1.364991 -1.177725 -3.050496 ESP Fit Center 2986 is at -1.659111 -0.767301 -3.158772 ESP Fit Center 2987 is at -1.867489 -0.406380 -3.158772 ESP Fit Center 2988 is at -2.284245 -0.406380 -3.158772 ESP Fit Center 2989 is at -2.492623 -0.767301 -3.158772 ESP Fit Center 2990 is at -2.284245 -1.128222 -3.158772 ESP Fit Center 2991 is at -1.867489 -1.128222 -3.158772 ESP Fit Center 2992 is at -2.075867 -0.767301 -3.195233 ESP Fit Center 2993 is at 3.325099 2.825020 2.555229 ESP Fit Center 2994 is at 3.111479 3.195021 2.555229 ESP Fit Center 2995 is at 2.684238 3.195021 2.555229 ESP Fit Center 2996 is at 3.730915 2.825020 2.413228 ESP Fit Center 2997 is at 3.619307 3.241548 2.413228 ESP Fit Center 2998 is at 3.314387 3.546468 2.413228 ESP Fit Center 2999 is at 2.897859 3.658077 2.413228 ESP Fit Center 3000 is at 2.481330 3.546468 2.413228 ESP Fit Center 3001 is at 2.176410 3.241548 2.413228 ESP Fit Center 3002 is at 4.094959 2.825020 2.184484 ESP Fit Center 3003 is at 4.022765 3.234452 2.184484 ESP Fit Center 3004 is at 3.814891 3.594501 2.184484 ESP Fit Center 3005 is at 3.496409 3.861739 2.184484 ESP Fit Center 3006 is at 3.105733 4.003934 2.184484 ESP Fit Center 3007 is at 2.689984 4.003934 2.184484 ESP Fit Center 3008 is at 2.299308 3.861739 2.184484 ESP Fit Center 3009 is at 1.980826 3.594501 2.184484 ESP Fit Center 3010 is at 4.398975 2.825020 1.880468 ESP Fit Center 3011 is at 4.338169 3.247933 1.880468 ESP Fit Center 3012 is at 4.160678 3.636585 1.880468 ESP Fit Center 3013 is at 3.880881 3.959488 1.880468 ESP Fit Center 3014 is at 3.521445 4.190483 1.880468 ESP Fit Center 3015 is at 3.111490 4.310857 1.880468 ESP Fit Center 3016 is at 2.684227 4.310857 1.880468 ESP Fit Center 3017 is at 2.274272 4.190483 1.880468 ESP Fit Center 3018 is at 1.914836 3.959488 1.880468 ESP Fit Center 3019 is at 1.635039 3.636585 1.880468 ESP Fit Center 3020 is at 4.627719 2.825020 1.516424 ESP Fit Center 3021 is at 4.577452 3.239002 1.516424 ESP Fit Center 3022 is at 4.429574 3.628926 1.516424 ESP Fit Center 3023 is at 4.192677 3.972129 1.516424 ESP Fit Center 3024 is at 3.880531 4.248667 1.516424 ESP Fit Center 3025 is at 3.511275 4.442467 1.516424 ESP Fit Center 3026 is at 3.106370 4.542267 1.516424 ESP Fit Center 3027 is at 2.689347 4.542267 1.516424 ESP Fit Center 3028 is at 2.284442 4.442467 1.516424 ESP Fit Center 3029 is at 1.915186 4.248667 1.516424 ESP Fit Center 3030 is at 4.769720 2.825020 1.110608 ESP Fit Center 3031 is at 4.722789 3.241548 1.110608 ESP Fit Center 3032 is at 4.584348 3.637190 1.110608 ESP Fit Center 3033 is at 4.361339 3.992106 1.110608 ESP Fit Center 3034 is at 4.064945 4.288500 1.110608 ESP Fit Center 3035 is at 3.710029 4.511509 1.110608 ESP Fit Center 3036 is at 3.314387 4.649950 1.110608 ESP Fit Center 3037 is at 2.897859 4.696881 1.110608 ESP Fit Center 3038 is at 2.481330 4.649950 1.110608 ESP Fit Center 3039 is at 2.085688 4.511509 1.110608 ESP Fit Center 3040 is at 4.817859 2.825020 0.683368 ESP Fit Center 3041 is at 4.772970 3.237763 0.683368 ESP Fit Center 3042 is at 4.640403 3.631207 0.683368 ESP Fit Center 3043 is at 4.426357 3.986954 0.683368 ESP Fit Center 3044 is at 4.140840 4.288371 0.683368 ESP Fit Center 3045 is at 3.797203 4.521363 0.683368 ESP Fit Center 3046 is at 3.411513 4.675036 0.683368 ESP Fit Center 3047 is at 3.001805 4.742204 0.683368 ESP Fit Center 3048 is at 2.587237 4.719727 0.683368 ESP Fit Center 3049 is at 2.187193 4.608655 0.683368 ESP Fit Center 3050 is at 4.722789 3.241548 0.256127 ESP Fit Center 3051 is at 4.584348 3.637190 0.256127 ESP Fit Center 3052 is at 4.361339 3.992106 0.256127 ESP Fit Center 3053 is at 4.064945 4.288500 0.256127 ESP Fit Center 3054 is at 3.710029 4.511509 0.256127 ESP Fit Center 3055 is at 3.314387 4.649950 0.256127 ESP Fit Center 3056 is at 2.897859 4.696881 0.256127 ESP Fit Center 3057 is at 2.481330 4.649950 0.256127 ESP Fit Center 3058 is at 4.577452 3.239002 -0.149689 ESP Fit Center 3059 is at 4.429574 3.628926 -0.149689 ESP Fit Center 3060 is at 4.192677 3.972129 -0.149689 ESP Fit Center 3061 is at 3.880531 4.248667 -0.149689 ESP Fit Center 3062 is at 3.511275 4.442467 -0.149689 ESP Fit Center 3063 is at 3.106370 4.542267 -0.149689 ESP Fit Center 3064 is at 2.689347 4.542267 -0.149689 ESP Fit Center 3065 is at 2.284442 4.442467 -0.149689 ESP Fit Center 3066 is at 4.338169 3.247933 -0.513733 ESP Fit Center 3067 is at 4.160678 3.636585 -0.513733 ESP Fit Center 3068 is at 3.880881 3.959488 -0.513733 ESP Fit Center 3069 is at 3.521445 4.190483 -0.513733 ESP Fit Center 3070 is at 3.111490 4.310857 -0.513733 ESP Fit Center 3071 is at 2.684227 4.310857 -0.513733 ESP Fit Center 3072 is at 2.274272 4.190483 -0.513733 ESP Fit Center 3073 is at 3.814891 3.594501 -0.817749 ESP Fit Center 3074 is at 3.496409 3.861739 -0.817749 ESP Fit Center 3075 is at 3.105733 4.003934 -0.817749 ESP Fit Center 3076 is at 2.689984 4.003934 -0.817749 ESP Fit Center 3077 is at 2.299308 3.861739 -0.817749 ESP Fit Center 3078 is at -2.537561 2.933536 1.082662 ESP Fit Center 3079 is at -2.856043 2.666298 1.082662 ESP Fit Center 3080 is at -3.063918 2.306249 1.082662 ESP Fit Center 3081 is at -3.136112 1.896817 1.082662 ESP Fit Center 3082 is at -2.152642 3.382654 0.778646 ESP Fit Center 3083 is at -2.562598 3.262280 0.778646 ESP Fit Center 3084 is at -2.922033 3.031285 0.778646 ESP Fit Center 3085 is at -3.201831 2.708381 0.778646 ESP Fit Center 3086 is at -3.379322 2.319730 0.778646 ESP Fit Center 3087 is at -2.147523 3.614064 0.414602 ESP Fit Center 3088 is at -2.552428 3.514264 0.414602 ESP Fit Center 3089 is at -2.921684 3.320464 0.414602 ESP Fit Center 3090 is at -3.233830 3.043926 0.414602 ESP Fit Center 3091 is at -3.470726 2.700723 0.414602 ESP Fit Center 3092 is at -2.355540 3.721747 0.008786 ESP Fit Center 3093 is at -2.751182 3.583306 0.008786 ESP Fit Center 3094 is at -3.106098 3.360297 0.008786 ESP Fit Center 3095 is at -3.402492 3.063903 0.008786 ESP Fit Center 3096 is at -3.625500 2.708987 0.008786 ESP Fit Center 3097 is at -2.249633 3.791524 -0.418455 ESP Fit Center 3098 is at -2.649676 3.680452 -0.418455 ESP Fit Center 3099 is at -3.016490 3.485979 -0.418455 ESP Fit Center 3100 is at -3.332923 3.217200 -0.418455 ESP Fit Center 3101 is at -3.584177 2.886680 -0.418455 ESP Fit Center 3102 is at -2.355540 3.721747 -0.845695 ESP Fit Center 3103 is at -2.751182 3.583306 -0.845695 ESP Fit Center 3104 is at -3.106098 3.360297 -0.845695 ESP Fit Center 3105 is at -3.402492 3.063903 -0.845695 ESP Fit Center 3106 is at -2.147523 3.614064 -1.251511 ESP Fit Center 3107 is at -2.552428 3.514264 -1.251511 ESP Fit Center 3108 is at -2.921684 3.320464 -1.251511 ESP Fit Center 3109 is at -3.233830 3.043926 -1.251511 ESP Fit Center 3110 is at -1.725380 3.382654 -1.615555 ESP Fit Center 3111 is at -2.152642 3.382654 -1.615555 ESP Fit Center 3112 is at -2.562598 3.262280 -1.615555 ESP Fit Center 3113 is at -2.922033 3.031285 -1.615555 ESP Fit Center 3114 is at -3.201831 2.708381 -1.615555 ESP Fit Center 3115 is at -1.731137 3.075730 -1.919571 ESP Fit Center 3116 is at -2.146886 3.075730 -1.919571 ESP Fit Center 3117 is at -2.537561 2.933536 -1.919571 ESP Fit Center 3118 is at -2.856043 2.666298 -1.919571 ESP Fit Center 3119 is at -1.939011 2.729873 -2.148315 ESP Fit Center 3120 is at -2.355540 2.618265 -2.148315 ESP Fit Center 3121 is at -2.660460 2.313345 -2.148315 ESP Fit Center 3122 is at -2.152631 2.266817 -2.290316 ESP Fit Center 3123 is at -2.366251 1.896817 -2.290316 ESP Fit Center 3124 is at 0.529784 3.558945 2.158153 ESP Fit Center 3125 is at 0.323984 3.915400 2.158153 ESP Fit Center 3126 is at -0.087615 3.915400 2.158153 ESP Fit Center 3127 is at 0.927366 3.558945 2.045031 ESP Fit Center 3128 is at 0.818956 3.963536 2.045031 ESP Fit Center 3129 is at 0.522776 4.259717 2.045031 ESP Fit Center 3130 is at 0.118185 4.368126 2.045031 ESP Fit Center 3131 is at -0.286406 4.259717 2.045031 ESP Fit Center 3132 is at -0.582587 3.963536 2.045031 ESP Fit Center 3133 is at 1.297393 3.558945 1.860780 ESP Fit Center 3134 is at 1.217764 3.984924 1.860780 ESP Fit Center 3135 is at 0.989630 4.353372 1.860780 ESP Fit Center 3136 is at 0.643803 4.614529 1.860780 ESP Fit Center 3137 is at 0.226988 4.733123 1.860780 ESP Fit Center 3138 is at -0.204521 4.693138 1.860780 ESP Fit Center 3139 is at -0.592447 4.499973 1.860780 ESP Fit Center 3140 is at -0.884398 4.179718 1.860780 ESP Fit Center 3141 is at -1.040945 3.775624 1.860780 ESP Fit Center 3142 is at 1.566135 3.984102 1.611673 ESP Fit Center 3143 is at 1.387702 4.374814 1.611673 ESP Fit Center 3144 is at 1.106421 4.699430 1.611673 ESP Fit Center 3145 is at 0.745079 4.931651 1.611673 ESP Fit Center 3146 is at 0.332949 5.052663 1.611673 ESP Fit Center 3147 is at -0.096579 5.052663 1.611673 ESP Fit Center 3148 is at -0.508709 4.931651 1.611673 ESP Fit Center 3149 is at -0.870051 4.699430 1.611673 ESP Fit Center 3150 is at -1.151333 4.374814 1.611673 ESP Fit Center 3151 is at -1.329765 3.984102 1.611673 ESP Fit Center 3152 is at -1.390893 3.558945 1.611673 ESP Fit Center 3153 is at 1.715606 4.361200 1.306195 ESP Fit Center 3154 is at 1.487534 4.707966 1.306195 ESP Fit Center 3155 is at 1.185641 4.992787 1.306195 ESP Fit Center 3156 is at 0.826201 5.200310 1.306195 ESP Fit Center 3157 is at 0.428591 5.319347 1.306195 ESP Fit Center 3158 is at 0.014248 5.343479 1.306195 ESP Fit Center 3159 is at -0.394493 5.271408 1.306195 ESP Fit Center 3160 is at -0.775594 5.107016 1.306195 ESP Fit Center 3161 is at -1.108512 4.859168 1.306195 ESP Fit Center 3162 is at -1.375299 4.541225 1.306195 ESP Fit Center 3163 is at -1.561571 4.170326 1.306195 ESP Fit Center 3164 is at -1.657287 3.766468 1.306195 ESP Fit Center 3165 is at 1.740398 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ESP Fit Center 3203 is at -1.864313 4.580994 0.162975 ESP Fit Center 3204 is at -2.021911 4.187334 0.162975 ESP Fit Center 3205 is at -2.102160 3.770962 0.162975 ESP Fit Center 3206 is at 2.188858 4.387918 -0.250388 ESP Fit Center 3207 is at 1.994554 4.764815 -0.250388 ESP Fit Center 3208 is at 1.732433 5.098128 -0.250388 ESP Fit Center 3209 is at 1.411970 5.375812 -0.250388 ESP Fit Center 3210 is at 1.044745 5.587829 -0.250388 ESP Fit Center 3211 is at 0.644032 5.726517 -0.250388 ESP Fit Center 3212 is at 0.224314 5.786863 -0.250388 ESP Fit Center 3213 is at -0.199241 5.766687 -0.250388 ESP Fit Center 3214 is at -0.611322 5.666717 -0.250388 ESP Fit Center 3215 is at -0.997037 5.490567 -0.250388 ESP Fit Center 3216 is at -1.342446 5.244603 -0.250388 ESP Fit Center 3217 is at -1.635063 4.937715 -0.250388 ESP Fit Center 3218 is at -1.864313 4.580994 -0.250388 ESP Fit Center 3219 is at -2.021911 4.187334 -0.250388 ESP Fit Center 3220 is at 2.108674 4.383433 -0.656712 ESP Fit Center 3221 is at 1.909577 4.755915 -0.656712 ESP Fit Center 3222 is at 1.641639 5.082399 -0.656712 ESP Fit Center 3223 is at 1.315155 5.350338 -0.656712 ESP Fit Center 3224 is at 0.942672 5.549434 -0.656712 ESP Fit Center 3225 is at 0.538505 5.672037 -0.656712 ESP Fit Center 3226 is at 0.118185 5.713435 -0.656712 ESP Fit Center 3227 is at -0.302135 5.672037 -0.656712 ESP Fit Center 3228 is at -0.706303 5.549434 -0.656712 ESP Fit Center 3229 is at -1.078785 5.350338 -0.656712 ESP Fit Center 3230 is at -1.405269 5.082399 -0.656712 ESP Fit Center 3231 is at -1.673208 4.755915 -0.656712 ESP Fit Center 3232 is at -1.872304 4.383433 -0.656712 ESP Fit Center 3233 is at -1.994907 3.979265 -0.656712 ESP Fit Center 3234 is at 2.079533 3.975843 -1.042161 ESP Fit Center 3235 is at 1.949995 4.374520 -1.042161 ESP Fit Center 3236 is at 1.740398 4.737552 -1.042161 ESP Fit Center 3237 is at 1.459903 5.049074 -1.042161 ESP Fit Center 3238 is at 1.120768 5.295470 -1.042161 ESP Fit Center 3239 is at 0.737815 5.465971 -1.042161 ESP Fit Center 3240 is at 0.327782 5.553126 -1.042161 ESP Fit Center 3241 is at -0.091412 5.553126 -1.042161 ESP Fit Center 3242 is at -0.501445 5.465971 -1.042161 ESP Fit Center 3243 is at -0.884398 5.295470 -1.042161 ESP Fit Center 3244 is at -1.223533 5.049074 -1.042161 ESP Fit Center 3245 is at -1.504028 4.737552 -1.042161 ESP Fit Center 3246 is at -1.713625 4.374520 -1.042161 ESP Fit Center 3247 is at -1.843163 3.975843 -1.042161 ESP Fit Center 3248 is at 1.905743 3.558945 -1.393608 ESP Fit Center 3249 is at 1.857560 3.971185 -1.393608 ESP Fit Center 3250 is at 1.715606 4.361200 -1.393608 ESP Fit Center 3251 is at 1.487534 4.707966 -1.393608 ESP Fit Center 3252 is at 1.185641 4.992787 -1.393608 ESP Fit Center 3253 is at 0.826201 5.200310 -1.393608 ESP Fit Center 3254 is at 0.428591 5.319347 -1.393608 ESP Fit Center 3255 is at 0.014248 5.343479 -1.393608 ESP Fit Center 3256 is at -0.394493 5.271408 -1.393608 ESP Fit Center 3257 is at -0.775594 5.107016 -1.393608 ESP Fit Center 3258 is at -1.108512 4.859168 -1.393608 ESP Fit Center 3259 is at -1.375299 4.541225 -1.393608 ESP Fit Center 3260 is at -1.561571 4.170326 -1.393608 ESP Fit Center 3261 is at -1.657287 3.766468 -1.393608 ESP Fit Center 3262 is at 1.627263 3.558945 -1.699087 ESP Fit Center 3263 is at 1.566135 3.984102 -1.699087 ESP Fit Center 3264 is at 1.387702 4.374814 -1.699087 ESP Fit Center 3265 is at 1.106421 4.699430 -1.699087 ESP Fit Center 3266 is at 0.745079 4.931651 -1.699087 ESP Fit Center 3267 is at 0.332949 5.052663 -1.699087 ESP Fit Center 3268 is at -0.096579 5.052663 -1.699087 ESP Fit Center 3269 is at -0.508709 4.931651 -1.699087 ESP Fit Center 3270 is at -0.870051 4.699430 -1.699087 ESP Fit Center 3271 is at -1.151333 4.374814 -1.699087 ESP Fit Center 3272 is at -1.329765 3.984102 -1.699087 ESP Fit Center 3273 is at -1.390893 3.558945 -1.699087 ESP Fit Center 3274 is at 1.566135 3.133789 -1.699087 ESP Fit Center 3275 is at 1.297393 3.558945 -1.948193 ESP Fit Center 3276 is at 1.217764 3.984924 -1.948193 ESP Fit Center 3277 is at 0.989630 4.353372 -1.948193 ESP Fit Center 3278 is at 0.643803 4.614529 -1.948193 ESP Fit Center 3279 is at 0.226988 4.733123 -1.948193 ESP Fit Center 3280 is at -0.204521 4.693138 -1.948193 ESP Fit Center 3281 is at -0.592447 4.499973 -1.948193 ESP Fit Center 3282 is at -0.884398 4.179718 -1.948193 ESP Fit Center 3283 is at -1.040945 3.775624 -1.948193 ESP Fit Center 3284 is at -1.040945 3.342266 -1.948193 ESP Fit Center 3285 is at 0.989630 2.764518 -1.948193 ESP Fit Center 3286 is at 1.217764 3.132966 -1.948193 ESP Fit Center 3287 is at 0.927366 3.558945 -2.132444 ESP Fit Center 3288 is at 0.818956 3.963536 -2.132444 ESP Fit Center 3289 is at 0.522776 4.259717 -2.132444 ESP Fit Center 3290 is at 0.118185 4.368126 -2.132444 ESP Fit Center 3291 is at -0.286406 4.259717 -2.132444 ESP Fit Center 3292 is at -0.582587 3.963536 -2.132444 ESP Fit Center 3293 is at -0.690996 3.558945 -2.132444 ESP Fit Center 3294 is at -0.582587 3.154354 -2.132444 ESP Fit Center 3295 is at -0.286406 2.858174 -2.132444 ESP Fit Center 3296 is at 0.118185 2.749764 -2.132444 ESP Fit Center 3297 is at 0.522776 2.858174 -2.132444 ESP Fit Center 3298 is at 0.818956 3.154354 -2.132444 ESP Fit Center 3299 is at 0.529784 3.558945 -2.245566 ESP Fit Center 3300 is at 0.323984 3.915400 -2.245566 ESP Fit Center 3301 is at -0.087615 3.915400 -2.245566 ESP Fit Center 3302 is at -0.293414 3.558945 -2.245566 ESP Fit Center 3303 is at -0.087615 3.202490 -2.245566 ESP Fit Center 3304 is at 0.323984 3.202490 -2.245566 ESP Fit Center 3305 is at 0.118185 3.558945 -2.283707 ESP Fit Center 3306 is at -5.135418 1.202482 -1.629983 ESP Fit Center 3307 is at -4.939711 1.162224 -2.009135 ESP Fit Center 3308 is at -5.179957 0.817053 -2.009135 ESP Fit Center 3309 is at -5.179957 -1.200310 -2.009135 ESP Fit Center 3310 is at -4.281915 1.400565 -2.351825 ESP Fit Center 3311 is at -4.624322 1.145653 -2.351825 ESP Fit Center 3312 is at -4.898712 0.818647 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Fit Center 3385 is at -3.108392 -1.411329 2.477435 ESP Fit Center 3386 is at -2.900015 -1.050408 2.477435 ESP Fit Center 3387 is at -2.484956 -0.639984 2.237481 ESP Fit Center 3388 is at -2.542163 -0.223771 2.237481 ESP Fit Center 3389 is at -2.709541 0.161573 2.237481 ESP Fit Center 3390 is at -2.974678 0.487469 2.237481 ESP Fit Center 3391 is at -3.317908 0.729748 2.237481 ESP Fit Center 3392 is at -3.713776 0.870439 2.237481 ESP Fit Center 3393 is at -2.709541 -1.441541 2.237481 ESP Fit Center 3394 is at -2.542163 -1.056197 2.237481 ESP Fit Center 3395 is at -2.189139 -0.639984 1.941665 ESP Fit Center 3396 is at -2.238696 -0.215995 1.941665 ESP Fit Center 3397 is at -2.384696 0.185136 1.941665 ESP Fit Center 3398 is at -2.619268 0.541785 1.941665 ESP Fit Center 3399 is at -2.929766 0.834725 1.941665 ESP Fit Center 3400 is at -3.299451 1.048162 1.941665 ESP Fit Center 3401 is at -3.708392 1.170592 1.941665 ESP Fit Center 3402 is at -2.384696 -1.465104 1.941665 ESP Fit Center 3403 is 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2.068355 -1.211395 ESP Fit Center 3422 is at -3.484162 2.618516 -1.617212 ESP Fit Center 3423 is at -3.889067 2.518716 -1.617212 ESP Fit Center 3424 is at -4.258323 2.324915 -1.617212 ESP Fit Center 3425 is at -4.570469 2.048378 -1.617212 ESP Fit Center 3426 is at -4.807366 1.705174 -1.617212 ESP Fit Center 3427 is at -3.062019 2.387105 -1.981255 ESP Fit Center 3428 is at -3.489282 2.387105 -1.981255 ESP Fit Center 3429 is at -3.899237 2.266732 -1.981255 ESP Fit Center 3430 is at -4.258673 2.035736 -1.981255 ESP Fit Center 3431 is at -4.538470 1.712833 -1.981255 ESP Fit Center 3432 is at -2.358618 1.670749 -2.285271 ESP Fit Center 3433 is at -2.677100 1.937987 -2.285271 ESP Fit Center 3434 is at -3.067776 2.080182 -2.285271 ESP Fit Center 3435 is at -3.483525 2.080182 -2.285271 ESP Fit Center 3436 is at -3.874201 1.937987 -2.285271 ESP Fit Center 3437 is at -4.192683 1.670749 -2.285271 ESP Fit Center 3438 is at -2.554202 1.317796 -2.514015 ESP Fit Center 3439 is at -2.859122 1.622716 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ESP Fit Center 3458 is at -5.065283 -4.276856 0.799186 ESP Fit Center 3459 is at -4.662290 -4.407797 0.799186 ESP Fit Center 3460 is at -4.242392 -4.464676 0.799186 ESP Fit Center 3461 is at -3.819087 -4.445665 0.799186 ESP Fit Center 3462 is at -6.499891 -2.520272 0.382430 ESP Fit Center 3463 is at -6.391615 -2.924365 0.382430 ESP Fit Center 3464 is at -6.214814 -3.303517 0.382430 ESP Fit Center 3465 is at -5.974859 -3.646207 0.382430 ESP Fit Center 3466 is at -5.679043 -3.942023 0.382430 ESP Fit Center 3467 is at -5.336353 -4.181978 0.382430 ESP Fit Center 3468 is at -4.957201 -4.358779 0.382430 ESP Fit Center 3469 is at -4.553108 -4.467055 0.382430 ESP Fit Center 3470 is at -4.136353 -4.503517 0.382430 ESP Fit Center 3471 is at -3.719597 -4.467055 0.382430 ESP Fit Center 3472 is at -5.065283 -4.276856 -0.034326 ESP Fit Center 3473 is at -4.662290 -4.407797 -0.034326 ESP Fit Center 3474 is at -4.242392 -4.464676 -0.034326 ESP Fit Center 3475 is at -3.819087 -4.445665 -0.034326 ESP 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3711 is at -5.334072 -3.776983 -1.696273 ESP Fit Center 3712 is at -4.924116 -3.897357 -1.696273 ESP Fit Center 3713 is at -4.496854 -3.897357 -1.696273 ESP Fit Center 3714 is at -4.086899 -3.776983 -1.696273 ESP Fit Center 3715 is at -3.727463 -3.545988 -1.696273 ESP Fit Center 3716 is at -3.447666 -3.223085 -1.696273 ESP Fit Center 3717 is at -3.513385 -2.411520 -2.000289 ESP Fit Center 3718 is at -5.309035 -1.374800 -2.000289 ESP Fit Center 3719 is at -5.627517 -1.642038 -2.000289 ESP Fit Center 3720 is at -5.835392 -2.002087 -2.000289 ESP Fit Center 3721 is at -5.907586 -2.411520 -2.000289 ESP Fit Center 3722 is at -5.835392 -2.820952 -2.000289 ESP Fit Center 3723 is at -5.627517 -3.181001 -2.000289 ESP Fit Center 3724 is at -5.309035 -3.448239 -2.000289 ESP Fit Center 3725 is at -4.918360 -3.590433 -2.000289 ESP Fit Center 3726 is at -4.502611 -3.590433 -2.000289 ESP Fit Center 3727 is at -4.111935 -3.448239 -2.000289 ESP Fit Center 3728 is at -3.793453 -3.181001 -2.000289 ESP Fit Center 3729 is at -3.585579 -2.820952 -2.000289 ESP Fit Center 3730 is at -3.877428 -2.411520 -2.229032 ESP Fit Center 3731 is at -5.127014 -1.690071 -2.229032 ESP Fit Center 3732 is at -5.431934 -1.994991 -2.229032 ESP Fit Center 3733 is at -5.543542 -2.411520 -2.229032 ESP Fit Center 3734 is at -5.431934 -2.828048 -2.229032 ESP Fit Center 3735 is at -5.127014 -3.132968 -2.229032 ESP Fit Center 3736 is at -4.710485 -3.244576 -2.229032 ESP Fit Center 3737 is at -4.293957 -3.132968 -2.229032 ESP Fit Center 3738 is at -3.989037 -2.828048 -2.229032 ESP Fit Center 3739 is at -4.283245 -2.411520 -2.371034 ESP Fit Center 3740 is at -4.496865 -2.041519 -2.371034 ESP Fit Center 3741 is at -4.924105 -2.041519 -2.371034 ESP Fit Center 3742 is at -5.137725 -2.411520 -2.371034 ESP Fit Center 3743 is at -4.924105 -2.781521 -2.371034 ESP Fit Center 3744 is at -4.496865 -2.781521 -2.371034 ESP Fit Center 3745 is at -4.710485 -2.411520 -2.419172 ESP Fit Center 3746 is at -5.872876 -0.398647 3.284705 ESP Fit Center 3747 is at -5.445636 -0.398647 3.236566 ESP Fit Center 3748 is at -5.659256 -0.028646 3.236566 ESP Fit Center 3749 is at -6.086496 -0.028646 3.236566 ESP Fit Center 3750 is at -6.300116 -0.398647 3.236566 ESP Fit Center 3751 is at -6.086496 -0.768648 3.236566 ESP Fit Center 3752 is at -5.659256 -0.768648 3.236566 ESP Fit Center 3753 is at -5.039819 -0.398647 3.094565 ESP Fit Center 3754 is at -5.151428 0.017881 3.094565 ESP Fit Center 3755 is at -5.456347 0.322801 3.094565 ESP Fit Center 3756 is at -5.872876 0.434410 3.094565 ESP Fit Center 3757 is at -6.289404 0.322801 3.094565 ESP Fit Center 3758 is at -6.594324 0.017881 3.094565 ESP Fit Center 3759 is at -6.705933 -0.398647 3.094565 ESP Fit Center 3760 is at -6.594324 -0.815175 3.094565 ESP Fit Center 3761 is at -6.289404 -1.120095 3.094565 ESP Fit Center 3762 is at -5.872876 -1.231704 3.094565 ESP Fit Center 3763 is at -5.456347 -1.120095 3.094565 ESP Fit Center 3764 is at -5.151428 -0.815175 3.094565 ESP Fit Center 3765 is at -4.675775 -0.398647 2.865821 ESP Fit Center 3766 is at -4.747969 0.010786 2.865821 ESP Fit Center 3767 is at -4.955844 0.370834 2.865821 ESP Fit Center 3768 is at -5.274326 0.638072 2.865821 ESP Fit Center 3769 is at -5.665002 0.780267 2.865821 ESP Fit Center 3770 is at -6.080750 0.780267 2.865821 ESP Fit Center 3771 is at -6.471426 0.638072 2.865821 ESP Fit Center 3772 is at -6.789908 0.370834 2.865821 ESP Fit Center 3773 is at -6.997782 0.010786 2.865821 ESP Fit Center 3774 is at -7.069976 -0.398647 2.865821 ESP Fit Center 3775 is at -6.997782 -0.808079 2.865821 ESP Fit Center 3776 is at -6.789908 -1.168128 2.865821 ESP Fit Center 3777 is at -6.471426 -1.435366 2.865821 ESP Fit Center 3778 is at -6.080750 -1.577561 2.865821 ESP Fit Center 3779 is at -5.665002 -1.577561 2.865821 ESP Fit Center 3780 is at -5.274326 -1.435366 2.865821 ESP Fit Center 3781 is at -4.955844 -1.168128 2.865821 ESP Fit Center 3782 is at -4.747969 -0.808079 2.865821 ESP Fit Center 3783 is at -5.659245 1.087190 2.561805 ESP Fit Center 3784 is at -6.086507 1.087190 2.561805 ESP Fit Center 3785 is at -6.496462 0.966817 2.561805 ESP Fit Center 3786 is at -6.855898 0.735821 2.561805 ESP Fit Center 3787 is at -7.135695 0.412918 2.561805 ESP Fit Center 3788 is at -7.313187 0.024266 2.561805 ESP Fit Center 3789 is at -7.373992 -0.398647 2.561805 ESP Fit Center 3790 is at -7.313187 -0.821560 2.561805 ESP Fit Center 3791 is at -7.135695 -1.210212 2.561805 ESP Fit Center 3792 is at -6.855898 -1.533115 2.561805 ESP Fit Center 3793 is at -6.496462 -1.764110 2.561805 ESP Fit Center 3794 is at -6.086507 -1.884484 2.561805 ESP Fit Center 3795 is at -6.486293 1.218800 2.197762 ESP Fit Center 3796 is at -6.855548 1.025000 2.197762 ESP Fit Center 3797 is at -7.167695 0.748463 2.197762 ESP Fit Center 3798 is at -7.404591 0.405259 2.197762 ESP Fit Center 3799 is at -7.552469 0.015336 2.197762 ESP Fit Center 3800 is at -7.602736 -0.398647 2.197762 ESP Fit Center 3801 is at -7.552469 -0.812630 2.197762 ESP Fit Center 3802 is at -7.404591 -1.202553 2.197762 ESP Fit Center 3803 is at -7.167695 -1.545756 2.197762 ESP Fit Center 3804 is at -6.855548 -1.822294 2.197762 ESP Fit Center 3805 is at -6.486293 -2.016094 2.197762 ESP Fit Center 3806 is at -7.039962 1.064833 1.791945 ESP Fit Center 3807 is at -7.336356 0.768440 1.791945 ESP Fit Center 3808 is at -7.559365 0.413523 1.791945 ESP Fit Center 3809 is at -7.697806 0.017881 1.791945 ESP Fit Center 3810 is at -7.744737 -0.398647 1.791945 ESP Fit Center 3811 is at -7.697806 -0.815175 1.791945 ESP Fit Center 3812 is at -7.559365 -1.210817 1.791945 ESP Fit Center 3813 is at -7.336356 -1.565734 1.791945 ESP Fit Center 3814 is at -7.039962 -1.862127 1.791945 ESP Fit Center 3815 is at -6.685046 -2.085136 1.791945 ESP Fit Center 3816 is at -7.518042 0.591216 1.364705 ESP Fit Center 3817 is at -7.692370 0.214412 1.364705 ESP Fit Center 3818 is at -7.781621 -0.191058 1.364705 ESP Fit Center 3819 is at -7.781621 -0.606235 1.364705 ESP Fit Center 3820 is at -7.692370 -1.011706 1.364705 ESP Fit Center 3821 is at -7.518042 -1.388510 1.364705 ESP Fit Center 3822 is at -7.266787 -1.719030 1.364705 ESP Fit Center 3823 is at -6.950355 -1.987810 1.364705 ESP Fit Center 3824 is at -6.583541 -2.182282 1.364705 ESP Fit Center 3825 is at -7.744737 -0.398647 0.937465 ESP Fit Center 3826 is at -7.697806 -0.815175 0.937465 ESP Fit Center 3827 is at -7.559365 -1.210817 0.937465 ESP Fit Center 3828 is at -7.336356 -1.565734 0.937465 ESP Fit Center 3829 is at -7.039962 -1.862127 0.937465 ESP Fit Center 3830 is at -6.685046 -2.085136 0.937465 ESP Fit Center 3831 is at -7.758687 0.035878 -0.001355 ESP Fit Center 3832 is at -7.805618 -0.380651 -0.001355 ESP Fit Center 3833 is at -7.758687 -0.797179 -0.001355 ESP Fit Center 3834 is at -7.620246 -1.192821 -0.001355 ESP Fit Center 3835 is at -7.397237 -1.547737 -0.001355 ESP Fit Center 3836 is at -7.100843 -1.844131 -0.001355 ESP Fit Center 3837 is at -6.745927 -2.067140 -0.001355 ESP Fit Center 3838 is at -7.578922 0.609213 -0.428596 ESP Fit Center 3839 is at -7.753251 0.232408 -0.428596 ESP Fit Center 3840 is at -7.842501 -0.173062 -0.428596 ESP Fit Center 3841 is at -7.842501 -0.588239 -0.428596 ESP Fit Center 3842 is at -7.753251 -0.993710 -0.428596 ESP Fit Center 3843 is at -7.578922 -1.370514 -0.428596 ESP Fit Center 3844 is at -7.327668 -1.701034 -0.428596 ESP Fit Center 3845 is at -7.011236 -1.969813 -0.428596 ESP Fit Center 3846 is at -6.644422 -2.164286 -0.428596 ESP Fit Center 3847 is at -7.100843 1.082830 -0.855836 ESP Fit Center 3848 is at -7.397237 0.786436 -0.855836 ESP Fit Center 3849 is at -7.620246 0.431520 -0.855836 ESP Fit Center 3850 is at -7.758687 0.035878 -0.855836 ESP Fit Center 3851 is at -7.805618 -0.380651 -0.855836 ESP Fit Center 3852 is at -7.758687 -0.797179 -0.855836 ESP Fit Center 3853 is at -7.620246 -1.192821 -0.855836 ESP Fit Center 3854 is at -7.397237 -1.547737 -0.855836 ESP Fit Center 3855 is at -7.100843 -1.844131 -0.855836 ESP Fit Center 3856 is at -6.745927 -2.067140 -0.855836 ESP Fit Center 3857 is at -6.547173 1.236797 -1.261652 ESP Fit Center 3858 is at -6.916429 1.042996 -1.261652 ESP Fit Center 3859 is at -7.228576 0.766459 -1.261652 ESP Fit Center 3860 is at -7.465472 0.423256 -1.261652 ESP Fit Center 3861 is at -7.613350 0.033332 -1.261652 ESP Fit Center 3862 is at -7.663617 -0.380651 -1.261652 ESP Fit Center 3863 is at -7.613350 -0.794633 -1.261652 ESP Fit Center 3864 is at -7.465472 -1.184557 -1.261652 ESP Fit Center 3865 is at -7.228576 -1.527760 -1.261652 ESP Fit Center 3866 is at -6.916429 -1.804298 -1.261652 ESP Fit Center 3867 is at -6.547173 -1.998098 -1.261652 ESP Fit Center 3868 is at -5.720125 1.105187 -1.625696 ESP Fit Center 3869 is at -6.147388 1.105187 -1.625696 ESP Fit Center 3870 is at -6.557343 0.984813 -1.625696 ESP Fit Center 3871 is at -6.916779 0.753818 -1.625696 ESP Fit Center 3872 is at -7.196576 0.430914 -1.625696 ESP Fit Center 3873 is at -7.374067 0.042263 -1.625696 ESP Fit Center 3874 is at -7.434873 -0.380651 -1.625696 ESP Fit Center 3875 is at -7.374067 -0.803564 -1.625696 ESP Fit Center 3876 is at -7.196576 -1.192215 -1.625696 ESP Fit Center 3877 is at -6.916779 -1.515119 -1.625696 ESP Fit Center 3878 is at -6.557343 -1.746114 -1.625696 ESP Fit Center 3879 is at -5.335206 0.656069 -1.929712 ESP Fit Center 3880 is at -5.725882 0.798263 -1.929712 ESP Fit Center 3881 is at -6.141631 0.798263 -1.929712 ESP Fit Center 3882 is at -6.532307 0.656069 -1.929712 ESP Fit Center 3883 is at -6.850789 0.388831 -1.929712 ESP Fit Center 3884 is at -7.058663 0.028782 -1.929712 ESP Fit Center 3885 is at -7.130857 -0.380651 -1.929712 ESP Fit Center 3886 is at -7.058663 -0.790083 -1.929712 ESP Fit Center 3887 is at -6.850789 -1.150132 -1.929712 ESP Fit Center 3888 is at -6.532307 -1.417370 -1.929712 ESP Fit Center 3889 is at -6.141631 -1.559564 -1.929712 ESP Fit Center 3890 is at -5.725882 -1.559564 -1.929712 ESP Fit Center 3891 is at -5.517228 0.340798 -2.158456 ESP Fit Center 3892 is at -5.933757 0.452406 -2.158456 ESP Fit Center 3893 is at -6.350285 0.340798 -2.158456 ESP Fit Center 3894 is at -6.655205 0.035878 -2.158456 ESP Fit Center 3895 is at -6.766813 -0.380651 -2.158456 ESP Fit Center 3896 is at -6.655205 -0.797179 -2.158456 ESP Fit Center 3897 is at -6.350285 -1.102099 -2.158456 ESP Fit Center 3898 is at -5.933757 -1.213707 -2.158456 ESP Fit Center 3899 is at -5.517228 -1.102099 -2.158456 ESP Fit Center 3900 is at -5.506516 -0.380651 -2.300457 ESP Fit Center 3901 is at -5.720136 -0.010650 -2.300457 ESP Fit Center 3902 is at -6.147377 -0.010650 -2.300457 ESP Fit Center 3903 is at -6.360997 -0.380651 -2.300457 ESP Fit Center 3904 is at -6.147377 -0.750651 -2.300457 ESP Fit Center 3905 is at -5.720136 -0.750651 -2.300457 ESP Fit Center 3906 is at -5.933757 -0.380651 -2.348596 ESP Fit Center 3907 is at -5.075400 1.405405 2.333022 ESP Fit Center 3908 is at -4.567572 1.451932 2.191021 ESP Fit Center 3909 is at -4.872492 1.756852 2.191021 ESP Fit Center 3910 is at -5.289020 1.868461 2.191021 ESP Fit Center 3911 is at -5.705549 1.756852 2.191021 ESP Fit Center 3912 is at -4.164114 1.444836 1.962277 ESP Fit Center 3913 is at -4.371988 1.804885 1.962277 ESP Fit Center 3914 is at -4.690470 2.072123 1.962277 ESP Fit Center 3915 is at -5.081146 2.214318 1.962277 ESP Fit Center 3916 is at -5.496895 2.214318 1.962277 ESP Fit Center 3917 is at -5.887571 2.072123 1.962277 ESP Fit Center 3918 is at -6.206052 1.804885 1.962277 ESP Fit Center 3919 is at -3.848710 1.458317 1.658261 ESP Fit Center 3920 is at -4.026201 1.846969 1.658261 ESP Fit Center 3921 is at -4.305998 2.169872 1.658261 ESP Fit Center 3922 is at -4.665434 2.400868 1.658261 ESP Fit Center 3923 is at -5.075389 2.521241 1.658261 ESP Fit Center 3924 is at -5.502651 2.521241 1.658261 ESP Fit Center 3925 is at -5.912607 2.400868 1.658261 ESP Fit Center 3926 is at -6.272043 2.169872 1.658261 ESP Fit Center 3927 is at -6.551840 1.846969 1.658261 ESP Fit Center 3928 is at -3.757305 1.839310 1.294218 ESP Fit Center 3929 is at -3.994201 2.182513 1.294218 ESP Fit Center 3930 is at -4.306348 2.459051 1.294218 ESP Fit Center 3931 is at -4.675603 2.652851 1.294218 ESP Fit Center 3932 is at -5.080509 2.752652 1.294218 ESP Fit Center 3933 is at -5.497532 2.752652 1.294218 ESP Fit Center 3934 is at -5.902437 2.652851 1.294218 ESP Fit Center 3935 is at -6.271693 2.459051 1.294218 ESP Fit Center 3936 is at -6.583839 2.182513 1.294218 ESP Fit Center 3937 is at -6.820735 1.839310 1.294218 ESP Fit Center 3938 is at -3.602531 1.847574 0.888401 ESP Fit Center 3939 is at -3.825540 2.202491 0.888401 ESP Fit Center 3940 is at -4.121934 2.498884 0.888401 ESP Fit Center 3941 is at -4.476850 2.721893 0.888401 ESP Fit Center 3942 is at -4.872492 2.860334 0.888401 ESP Fit Center 3943 is at -5.289020 2.907266 0.888401 ESP Fit Center 3944 is at -5.705549 2.860334 0.888401 ESP Fit Center 3945 is at -6.101191 2.721893 0.888401 ESP Fit Center 3946 is at -6.456107 2.498884 0.888401 ESP Fit Center 3947 is at -6.752501 2.202491 0.888401 ESP Fit Center 3948 is at -6.975509 1.847574 0.888401 ESP Fit Center 3949 is at -4.046039 2.498755 0.461161 ESP Fit Center 3950 is at -4.389676 2.731747 0.461161 ESP Fit Center 3951 is at -4.775366 2.885420 0.461161 ESP Fit Center 3952 is at -5.185074 2.952588 0.461161 ESP Fit Center 3953 is at -5.599642 2.930111 0.461161 ESP Fit Center 3954 is at -5.999686 2.819039 0.461161 ESP Fit Center 3955 is at -6.366499 2.624567 0.461161 ESP Fit Center 3956 is at -6.682932 2.355787 0.461161 ESP Fit Center 3957 is at -6.934186 2.025267 0.461161 ESP Fit Center 3958 is at -7.108514 1.648463 0.461161 ESP Fit Center 3959 is at -4.121934 2.498884 0.033921 ESP Fit Center 3960 is at -4.476850 2.721893 0.033921 ESP Fit Center 3961 is at -4.872492 2.860334 0.033921 ESP Fit Center 3962 is at -5.289020 2.907266 0.033921 ESP Fit Center 3963 is at -5.705549 2.860334 0.033921 ESP Fit Center 3964 is at -6.101191 2.721893 0.033921 ESP Fit Center 3965 is at -6.456107 2.498884 0.033921 ESP Fit Center 3966 is at -6.752501 2.202491 0.033921 ESP Fit Center 3967 is at -6.975509 1.847574 0.033921 ESP Fit Center 3968 is at -4.675603 2.652851 -0.371896 ESP Fit Center 3969 is at -5.080509 2.752652 -0.371896 ESP Fit Center 3970 is at -5.497532 2.752652 -0.371896 ESP Fit Center 3971 is at -5.902437 2.652851 -0.371896 ESP Fit Center 3972 is at -6.271693 2.459051 -0.371896 ESP Fit Center 3973 is at -6.583839 2.182513 -0.371896 ESP Fit Center 3974 is at -6.820735 1.839310 -0.371896 ESP Fit Center 3975 is at -4.665434 2.400868 -0.735940 ESP Fit Center 3976 is at -5.075389 2.521241 -0.735940 ESP Fit Center 3977 is at -5.502651 2.521241 -0.735940 ESP Fit Center 3978 is at -5.912607 2.400868 -0.735940 ESP Fit Center 3979 is at -6.272043 2.169872 -0.735940 ESP Fit Center 3980 is at -6.551840 1.846969 -0.735940 ESP Fit Center 3981 is at -5.081146 2.214318 -1.039956 ESP Fit Center 3982 is at -5.496895 2.214318 -1.039956 ESP Fit Center 3983 is at -5.887571 2.072123 -1.039956 ESP Fit Center 3984 is at -6.206052 1.804885 -1.039956 ESP Fit Center 3985 is at -5.289020 1.868461 -1.268699 ESP Fit Center 3986 is at -5.705549 1.756852 -1.268699 ESP Fit Center 3987 is at 3.024895 -4.258109 -0.505937 ESP Fit Center 3988 is at 1.873044 -1.172111 -2.489282 ESP Fit Center 3989 is at 1.799120 -1.591351 -2.489282 ESP Fit Center 3990 is at 6.012579 -2.512046 0.938021 ESP Fit Center 3991 is at 6.130048 -2.864627 0.615853 ESP Fit Center 3992 is at 6.320336 -2.495520 0.615853 ESP Fit Center 3993 is at 6.553095 -2.506484 0.254607 ESP Fit Center 3994 is at 6.721179 -2.517461 -0.136821 ESP Fit Center 3995 is at 6.828698 -2.507754 -0.548794 ESP Fit Center 3996 is at 6.866630 -2.498326 -0.971167 ESP Fit Center 3997 is at 6.960817 -2.095834 -0.971167 ESP Fit Center 3998 is at 6.828698 -2.507754 -1.393540 ESP Fit Center 3999 is at 6.926386 -2.100853 -1.393540 ESP Fit Center 4000 is at 6.860312 -1.683680 -1.805513 ESP Fit Center 4001 is at 6.825290 -1.261026 -1.805513 ESP Fit Center 4002 is at 2.887978 -3.833401 -1.805513 ESP Fit Center 4003 is at 6.721179 -2.517461 -1.805513 ESP Fit Center 4004 is at 6.825290 -2.106335 -1.805513 ESP Fit Center 4005 is at 6.698177 -1.683680 -2.196942 ESP Fit Center 4006 is at 6.661629 -1.265932 -2.196942 ESP Fit Center 4007 is at 6.553095 -0.860877 -2.196942 ESP Fit Center 4008 is at 6.375872 -0.480822 -2.196942 ESP Fit Center 4009 is at 5.838825 0.159206 -2.196942 ESP Fit Center 4010 is at 5.495319 0.399732 -2.196942 ESP Fit Center 4011 is at 5.115264 0.576955 -2.196942 ESP Fit Center 4012 is at 2.746094 -3.526567 -2.196942 ESP Fit Center 4013 is at 3.089601 -3.767093 -2.196942 ESP Fit Center 4014 is at 6.553095 -2.506484 -2.196942 ESP Fit Center 4015 is at 6.661629 -2.101429 -2.196942 ESP Fit Center 4016 is at 6.476806 -1.683680 -2.558187 ESP Fit Center 4017 is at 6.437332 -1.270290 -2.558187 ESP Fit Center 4018 is at 6.320336 -0.871841 -2.558187 ESP Fit Center 4019 is at 6.130048 -0.502734 -2.558187 ESP Fit Center 4020 is at 5.873345 -0.176309 -2.558187 ESP Fit Center 4021 is at 5.559505 0.095635 -2.558187 ESP Fit Center 4022 is at 2.575448 -3.033954 -2.558187 ESP Fit Center 4023 is at 2.862017 -3.334499 -2.558187 ESP Fit Center 4024 is at 3.200287 -3.575380 -2.558187 ESP Fit Center 4025 is at 6.320336 -2.495520 -2.558187 ESP Fit Center 4026 is at 6.437332 -2.097071 -2.558187 ESP Fit Center 4027 is at 6.201648 -1.683680 -2.880356 ESP Fit Center 4028 is at 6.153781 -1.258846 -2.880356 ESP Fit Center 4029 is at 6.012579 -0.855315 -2.880356 ESP Fit Center 4030 is at 2.799796 -2.874040 -2.880356 ESP Fit Center 4031 is at 3.102100 -3.176344 -2.880356 ESP Fit Center 4032 is at 3.464094 -3.403800 -2.880356 ESP Fit Center 4033 is at 3.867625 -3.545001 -2.880356 ESP Fit Center 4034 is at 5.785123 -2.874040 -2.880356 ESP Fit Center 4035 is at 6.012579 -2.512046 -2.880356 ESP Fit Center 4036 is at 6.153781 -2.108515 -2.880356 ESP Fit Center 4037 is at 5.879480 -1.683680 -3.155513 ESP Fit Center 4038 is at 3.881709 -3.216624 -3.155513 ESP Fit Center 4039 is at 4.292460 -3.270701 -3.155513 ESP Fit Center 4040 is at 4.703211 -3.216624 -3.155513 ESP Fit Center 4041 is at 5.085970 -3.058080 -3.155513 ESP Fit Center 4042 is at 5.414653 -2.805873 -3.155513 ESP Fit Center 4043 is at 5.666860 -2.477191 -3.155513 ESP Fit Center 4044 is at 5.825404 -2.094432 -3.155513 ESP Fit Center 4045 is at 3.385209 -1.998902 3.755111 ESP Fit Center 4046 is at 3.799987 -1.998902 3.720742 ESP Fit Center 4047 is at 3.592598 -1.639693 3.720742 ESP Fit Center 4048 is at 3.177819 -1.639693 3.720742 ESP Fit Center 4049 is at 2.970430 -1.998902 3.720742 ESP Fit Center 4050 is at 3.177819 -2.358111 3.720742 ESP Fit Center 4051 is at 3.592598 -2.358111 3.720742 ESP Fit Center 4052 is at 4.203451 -1.998902 3.618571 ESP Fit Center 4053 is at 4.093828 -1.589781 3.618571 ESP Fit Center 4054 is at 3.794330 -1.290283 3.618571 ESP Fit Center 4055 is at 3.385209 -1.180659 3.618571 ESP Fit Center 4056 is at 2.976087 -1.290283 3.618571 ESP Fit Center 4057 is at 2.676590 -1.589781 3.618571 ESP Fit Center 4058 is at 2.566966 -1.998902 3.618571 ESP Fit Center 4059 is at 2.676590 -2.408023 3.618571 ESP Fit Center 4060 is at 2.976087 -2.707521 3.618571 ESP Fit Center 4061 is at 3.385209 -2.817145 3.618571 ESP Fit Center 4062 is at 3.794330 -2.707521 3.618571 ESP Fit Center 4063 is at 4.093828 -2.408023 3.618571 ESP Fit Center 4064 is at 4.584596 -1.998902 3.451385 ESP Fit Center 4065 is at 4.512264 -1.588687 3.451385 ESP Fit Center 4066 is at 4.303993 -1.227951 3.451385 ESP Fit Center 4067 is at 3.984902 -0.960202 3.451385 ESP Fit Center 4068 is at 3.593480 -0.817736 3.451385 ESP Fit Center 4069 is at 3.176937 -0.817736 3.451385 ESP Fit Center 4070 is at 2.785515 -0.960202 3.451385 ESP Fit Center 4071 is at 2.466424 -1.227951 3.451385 ESP Fit Center 4072 is at 2.258153 -1.588687 3.451385 ESP Fit Center 4073 is at 2.185821 -1.998902 3.451385 ESP Fit Center 4074 is at 2.258153 -2.409117 3.451385 ESP Fit Center 4075 is at 2.466424 -2.769853 3.451385 ESP Fit Center 4076 is at 2.785515 -3.037602 3.451385 ESP Fit Center 4077 is at 3.176937 -3.180068 3.451385 ESP Fit Center 4078 is at 3.593480 -3.180068 3.451385 ESP Fit Center 4079 is at 3.984902 -3.037602 3.451385 ESP Fit Center 4080 is at 4.303993 -2.769853 3.451385 ESP Fit Center 4081 is at 4.512264 -2.409117 3.451385 ESP Fit Center 4082 is at 4.933025 -1.998902 3.223745 ESP Fit Center 4083 is at 4.875627 -1.581306 3.223745 ESP Fit Center 4084 is at 4.707693 -1.194682 3.223745 ESP Fit Center 4085 is at 4.441675 -0.867702 3.223745 ESP Fit Center 4086 is at 4.097305 -0.624619 3.223745 ESP Fit Center 4087 is at 3.700121 -0.483460 3.223745 ESP Fit Center 4088 is at 3.279582 -0.454694 3.223745 ESP Fit Center 4089 is at 2.866877 -0.540455 3.223745 ESP Fit Center 4090 is at 2.492614 -0.734383 3.223745 ESP Fit Center 4091 is at 2.184550 -1.022094 3.223745 ESP Fit Center 4092 is at 1.965534 -1.382250 3.223745 ESP Fit Center 4093 is at 1.851809 -1.788141 3.223745 ESP Fit Center 4094 is at 1.851809 -2.209663 3.223745 ESP Fit Center 4095 is at 1.965534 -2.615554 3.223745 ESP Fit Center 4096 is at 2.184550 -2.975710 3.223745 ESP Fit Center 4097 is at 2.492614 -3.263421 3.223745 ESP Fit Center 4098 is at 2.866877 -3.457349 3.223745 ESP Fit Center 4099 is at 4.707693 -2.803122 3.223745 ESP Fit Center 4100 is at 4.875627 -2.416498 3.223745 ESP Fit Center 4101 is at 5.239233 -1.998902 2.941861 ESP Fit Center 4102 is at 5.189257 -1.571335 2.941861 ESP Fit Center 4103 is at 5.042025 -1.166817 2.941861 ESP Fit Center 4104 is at 4.805474 -0.807158 2.941861 ESP Fit Center 4105 is at 4.492355 -0.511746 2.941861 ESP Fit Center 4106 is at 4.119550 -0.296507 2.941861 ESP Fit Center 4107 is at 3.707157 -0.173045 2.941861 ESP Fit Center 4108 is at 3.277407 -0.148014 2.941861 ESP Fit Center 4109 is at 2.853468 -0.222766 2.941861 ESP Fit Center 4110 is at 2.458196 -0.393270 2.941861 ESP Fit Center 4111 is at 2.112900 -0.650334 2.941861 ESP Fit Center 4112 is at 1.836194 -0.980099 2.941861 ESP Fit Center 4113 is at 1.642996 -1.364788 2.941861 ESP Fit Center 4114 is at 1.543721 -1.783663 2.941861 ESP Fit Center 4115 is at 1.543721 -2.214141 2.941861 ESP Fit Center 4116 is at 1.642996 -2.633016 2.941861 ESP Fit Center 4117 is at 1.836194 -3.017705 2.941861 ESP Fit Center 4118 is at 2.112900 -3.347470 2.941861 ESP Fit Center 4119 is at 2.458196 -3.604534 2.941861 ESP Fit Center 4120 is at 5.042025 -2.830987 2.941861 ESP Fit Center 4121 is at 5.189257 -2.426469 2.941861 ESP Fit Center 4122 is at 5.494868 -1.998902 2.613421 ESP Fit Center 4123 is at 5.451683 -1.574231 2.613421 ESP Fit Center 4124 is at 5.323897 -1.166945 2.613421 ESP Fit Center 4125 is at 5.116740 -0.793721 2.613421 ESP Fit Center 4126 is at 4.838694 -0.469836 2.613421 ESP Fit Center 4127 is at 4.501143 -0.208552 2.613421 ESP Fit Center 4128 is at 1.784487 -0.624728 2.613421 ESP Fit Center 4129 is at 1.540635 -0.975080 2.613421 ESP Fit Center 4130 is at 1.372300 -1.367348 2.613421 ESP Fit Center 4131 is at 1.286373 -1.785471 2.613421 ESP Fit Center 4132 is at 1.286373 -2.212333 2.613421 ESP Fit Center 4133 is at 1.372300 -2.630456 2.613421 ESP Fit Center 4134 is at 1.540635 -3.022724 2.613421 ESP Fit Center 4135 is at 1.784487 -3.373076 2.613421 ESP Fit Center 4136 is at 2.093873 -3.667170 2.613421 ESP Fit Center 4137 is at 5.451683 -2.423573 2.613421 ESP Fit Center 4138 is at 5.692957 -1.998902 2.247384 ESP Fit Center 4139 is at 5.653664 -1.574854 2.247384 ESP Fit Center 4140 is at 5.537120 -1.165247 2.247384 ESP Fit Center 4141 is at 5.347296 -0.784029 2.247384 ESP Fit Center 4142 is at 5.090656 -0.444182 2.247384 ESP Fit Center 4143 is at 1.116754 -1.574854 2.247384 ESP Fit Center 4144 is at 1.077460 -1.998902 2.247384 ESP Fit Center 4145 is at 1.116754 -2.422950 2.247384 ESP Fit Center 4146 is at 1.233297 -2.832557 2.247384 ESP Fit Center 4147 is at 1.423121 -3.213775 2.247384 ESP Fit Center 4148 is at 1.679762 -3.553622 2.247384 ESP Fit Center 4149 is at 1.994479 -3.840525 2.247384 ESP Fit Center 4150 is at 5.653664 -2.422950 2.247384 ESP Fit Center 4151 is at 5.828097 -1.998902 1.853735 ESP Fit Center 4152 is at 5.790984 -1.574699 1.853735 ESP Fit Center 4153 is at 5.680773 -1.163385 1.853735 ESP Fit Center 4154 is at 5.500812 -0.777458 1.853735 ESP Fit Center 4155 is at 5.256570 -0.428643 1.853735 ESP Fit Center 4156 is at 0.942320 -1.998902 1.853735 ESP Fit Center 4157 is at 0.979433 -2.423105 1.853735 ESP Fit Center 4158 is at 1.089644 -2.834419 1.853735 ESP Fit Center 4159 is at 1.269605 -3.220346 1.853735 ESP Fit Center 4160 is at 1.513847 -3.569161 1.853735 ESP Fit Center 4161 is at 1.814950 -3.870263 1.853735 ESP Fit Center 4162 is at 5.790984 -2.423105 1.853735 ESP Fit Center 4163 is at 5.896601 -1.998902 1.443211 ESP Fit Center 4164 is at 5.860477 -1.574475 1.443211 ESP Fit Center 4165 is at 0.954851 -2.631718 1.443211 ESP Fit Center 4166 is at 1.096756 -3.033348 1.443211 ESP Fit Center 4167 is at 1.304495 -3.405219 1.443211 ESP Fit Center 4168 is at 1.572093 -3.736632 1.443211 ESP Fit Center 4169 is at 5.860477 -2.423329 1.443211 ESP Fit Center 4170 is at 1.572093 -3.736632 1.027011 ESP Fit Center 4171 is at 0.037116 2.166232 2.961211 ESP Fit Center 4172 is at 0.459489 2.166232 2.927969 ESP Fit Center 4173 is at 0.248303 2.532017 2.927969 ESP Fit Center 4174 is at -0.174070 2.532017 2.927969 ESP Fit Center 4175 is at -0.385257 2.166232 2.927969 ESP Fit Center 4176 is at -0.174070 1.800446 2.927969 ESP Fit Center 4177 is at 0.248303 1.800446 2.927969 ESP Fit Center 4178 is at 0.871462 2.166232 2.829064 ESP Fit Center 4179 is at 0.759681 2.583405 2.829064 ESP Fit Center 4180 is at 0.454289 2.888796 2.829064 ESP Fit Center 4181 is at 0.037116 3.000577 2.829064 ESP Fit Center 4182 is at -0.380057 2.888796 2.829064 ESP Fit Center 4183 is at -0.685449 2.583405 2.829064 ESP Fit Center 4184 is at -0.797230 2.166232 2.829064 ESP Fit Center 4185 is at -0.685449 1.749059 2.829064 ESP Fit Center 4186 is at -0.380057 1.443667 2.829064 ESP Fit Center 4187 is at 0.037116 1.331886 2.829064 ESP Fit Center 4188 is at 0.454289 1.443667 2.829064 ESP Fit Center 4189 is at 1.188967 2.585471 2.666929 ESP Fit Center 4190 is at 0.976114 2.954144 2.666929 ESP Fit Center 4191 is at 0.650003 3.227783 2.666929 ESP Fit Center 4192 is at 0.249970 3.373384 2.666929 ESP Fit Center 4193 is at -0.175737 3.373384 2.666929 ESP Fit Center 4194 is at -0.575771 3.227783 2.666929 ESP Fit Center 4195 is at -0.901881 2.954144 2.666929 ESP Fit Center 4196 is at -1.114735 2.585471 2.666929 ESP Fit Center 4197 is at -1.188658 2.166232 2.666929 ESP Fit Center 4198 is at -1.114735 1.746992 2.666929 ESP Fit Center 4199 is at -0.901881 1.378319 2.666929 ESP Fit Center 4200 is at -0.575771 1.104680 2.666929 ESP Fit Center 4201 is at -0.175737 0.959079 2.666929 ESP Fit Center 4202 is at 1.159309 3.288424 2.445557 ESP Fit Center 4203 is at 0.830626 3.540631 2.445557 ESP Fit Center 4204 is at -0.373635 3.699175 2.445557 ESP Fit Center 4205 is at -0.756394 3.540631 2.445557 ESP Fit Center 4206 is at -1.085077 3.288424 2.445557 ESP Fit Center 4207 is at -1.337284 2.959742 2.445557 ESP Fit Center 4208 is at -1.495828 2.576983 2.445557 ESP Fit Center 4209 is at -1.549904 2.166232 2.445557 ESP Fit Center 4210 is at -1.495828 1.755481 2.445557 ESP Fit Center 4211 is at -1.337284 1.372721 2.445557 ESP Fit Center 4212 is at -1.085077 1.044039 2.445557 ESP Fit Center 4213 is at -0.756394 0.791832 2.445557 ESP Fit Center 4214 is at -0.373635 0.633288 2.445557 ESP Fit Center 4215 is at -1.153243 3.658895 2.170399 ESP Fit Center 4216 is at -1.455547 3.356591 2.170399 ESP Fit Center 4217 is at -1.683003 2.994597 2.170399 ESP Fit Center 4218 is at -1.824205 2.591066 2.170399 ESP Fit Center 4219 is at -0.387718 0.304911 2.170399 ESP Fit Center 4220 is at -1.679896 3.516505 1.848231 ESP Fit Center 4221 is at -1.904408 3.167157 1.848231 ESP Fit Center 4222 is at -2.046296 3.369090 1.486985 ESP Fit Center 4223 is at 0.759681 2.583405 -2.306642 ESP Fit Center 4224 is at 0.459489 2.166232 -2.405548 ESP Fit Center 4225 is at 0.248303 2.532017 -2.405548 ESP Fit Center 4226 is at 1.249411 1.408130 2.910845 ESP Fit Center 4227 is at 1.038224 1.773916 2.877604 ESP Fit Center 4228 is at 0.827038 1.408130 2.877604 ESP Fit Center 4229 is at 1.038224 1.042344 2.877604 ESP Fit Center 4230 is at 1.460597 1.042344 2.877604 ESP Fit Center 4231 is at 1.249411 2.242476 2.778698 ESP Fit Center 4232 is at 0.526846 0.990957 2.778698 ESP Fit Center 4233 is at 0.832238 0.685565 2.778698 ESP Fit Center 4234 is at 1.249411 0.573784 2.778698 ESP Fit Center 4235 is at 1.666584 0.685565 2.778698 ESP Fit Center 4236 is at 0.310413 0.620217 2.616563 ESP Fit Center 4237 is at 0.636524 0.346578 2.616563 ESP Fit Center 4238 is at 1.862298 0.346578 2.616563 ESP Fit Center 4239 is at 0.127218 0.285937 2.395191 ESP Fit Center 4240 is at 1.660162 2.941074 -1.973500 ESP Fit Center 4241 is at 1.862298 2.469682 -2.194872 ESP Fit Center 4242 is at 1.462264 2.615282 -2.194872 ESP Fit Center 4243 is at 2.083757 1.408130 -2.357007 ESP Fit Center 4244 is at 1.971976 1.825303 -2.357007 ESP Fit Center 4245 is at 1.666584 2.130695 -2.357007 ESP Fit Center 4246 is at 1.249411 2.242476 -2.357007 ESP Fit Center 4247 is at 0.832238 2.130695 -2.357007 ESP Fit Center 4248 is at 1.671784 1.408130 -2.455913 ESP Fit Center 4249 is at 1.460597 1.773916 -2.455913 ESP Fit Center 4250 is at 1.038224 1.773916 -2.455913 ESP Fit Center 4251 is at 0.827038 1.408130 -2.455913 ESP Fit Center 4252 is at 1.249411 1.408130 -2.489155 ESP Fit Center 4253 is at 2.596308 1.831216 3.141213 ESP Fit Center 4254 is at 3.018681 1.831216 3.107972 ESP Fit Center 4255 is at 2.807494 2.197002 3.107972 ESP Fit Center 4256 is at 2.385121 2.197002 3.107972 ESP Fit Center 4257 is at 2.173935 1.831216 3.107972 ESP Fit Center 4258 is at 2.385121 1.465430 3.107972 ESP Fit Center 4259 is at 2.807494 1.465430 3.107972 ESP Fit Center 4260 is at 3.430654 1.831216 3.009066 ESP Fit Center 4261 is at 3.318873 2.248389 3.009066 ESP Fit Center 4262 is at 3.013481 2.553781 3.009066 ESP Fit Center 4263 is at 2.596308 2.665562 3.009066 ESP Fit Center 4264 is at 2.179135 2.553781 3.009066 ESP Fit Center 4265 is at 1.873743 2.248389 3.009066 ESP Fit Center 4266 is at 1.761962 1.831216 3.009066 ESP Fit Center 4267 is at 1.873743 1.414043 3.009066 ESP Fit Center 4268 is at 2.179135 1.108652 3.009066 ESP Fit Center 4269 is at 2.596308 0.996870 3.009066 ESP Fit Center 4270 is at 3.013481 1.108652 3.009066 ESP Fit Center 4271 is at 3.318873 1.414043 3.009066 ESP Fit Center 4272 is at 3.822082 1.831216 2.846931 ESP Fit Center 4273 is at 3.748159 2.250456 2.846931 ESP Fit Center 4274 is at 3.535305 2.619129 2.846931 ESP Fit Center 4275 is at 3.209195 2.892768 2.846931 ESP Fit Center 4276 is at 2.809161 3.038368 2.846931 ESP Fit Center 4277 is at 2.383454 3.038368 2.846931 ESP Fit Center 4278 is at 1.983421 2.892768 2.846931 ESP Fit Center 4279 is at 1.657310 2.619129 2.846931 ESP Fit Center 4280 is at 1.444457 2.250456 2.846931 ESP Fit Center 4281 is at 1.983421 0.769665 2.846931 ESP Fit Center 4282 is at 2.383454 0.624064 2.846931 ESP Fit Center 4283 is at 4.129252 2.241967 2.625559 ESP Fit Center 4284 is at 3.970708 2.624726 2.625559 ESP Fit Center 4285 is at 1.802798 3.205616 2.625559 ESP Fit Center 4286 is at 1.474115 2.953409 2.625559 ESP Fit Center 4287 is at 4.457629 2.256051 2.350402 ESP Fit Center 4288 is at 4.316427 2.659582 2.350402 ESP Fit Center 4289 is at 1.405948 3.323880 2.350402 ESP Fit Center 4290 is at 4.624184 2.643056 2.028234 ESP Fit Center 4291 is at 4.856943 2.654020 1.666988 ESP Fit Center 4292 is at 4.972407 3.041899 0.018840 ESP Fit Center 4293 is at 4.854667 3.053379 -0.393132 ESP Fit Center 4294 is at 4.679720 3.034075 -0.784561 ESP Fit Center 4295 is at 4.439194 3.377582 -0.784561 ESP Fit Center 4296 is at 4.433897 3.012163 -1.145807 ESP Fit Center 4297 is at 4.177193 3.338588 -1.145807 ESP Fit Center 4298 is at 3.863353 3.610532 -1.145807 ESP Fit Center 4299 is at 3.503718 3.818167 -1.145807 ESP Fit Center 4300 is at 3.111287 3.953989 -1.145807 ESP Fit Center 4301 is at 2.700243 4.013088 -1.145807 ESP Fit Center 4302 is at 4.316427 2.659582 -1.467975 ESP Fit Center 4303 is at 4.088971 3.021576 -1.467975 ESP Fit Center 4304 is at 3.786667 3.323880 -1.467975 ESP Fit Center 4305 is at 3.424674 3.551336 -1.467975 ESP Fit Center 4306 is at 3.021142 3.692537 -1.467975 ESP Fit Center 4307 is at 2.596308 3.740405 -1.467975 ESP Fit Center 4308 is at 3.970708 2.624726 -1.743132 ESP Fit Center 4309 is at 3.718501 2.953409 -1.743132 ESP Fit Center 4310 is at 3.389818 3.205616 -1.743132 ESP Fit Center 4311 is at 3.007059 3.364160 -1.743132 ESP Fit Center 4312 is at 2.596308 3.418236 -1.743132 ESP Fit Center 4313 is at 2.185557 3.364160 -1.743132 ESP Fit Center 4314 is at 3.748159 2.250456 -1.964504 ESP Fit Center 4315 is at 3.535305 2.619129 -1.964504 ESP Fit Center 4316 is at 3.209195 2.892768 -1.964504 ESP Fit Center 4317 is at 2.809161 3.038368 -1.964504 ESP Fit Center 4318 is at 2.383454 3.038368 -1.964504 ESP Fit Center 4319 is at 1.983421 2.892768 -1.964504 ESP Fit Center 4320 is at 3.318873 2.248389 -2.126639 ESP Fit Center 4321 is at 3.013481 2.553781 -2.126639 ESP Fit Center 4322 is at 2.596308 2.665562 -2.126639 ESP Fit Center 4323 is at 2.179135 2.553781 -2.126639 ESP Fit Center 4324 is at 3.018681 1.831216 -2.225545 ESP Fit Center 4325 is at 2.807494 2.197002 -2.225545 ESP Fit Center 4326 is at 2.385121 2.197002 -2.225545 ESP Fit Center 4327 is at 2.596308 1.831216 -2.258787 ESP Fit Center 4328 is at 3.374271 0.819465 3.013966 ESP Fit Center 4329 is at 3.796644 0.819465 2.980725 ESP Fit Center 4330 is at 3.585457 1.185251 2.980725 ESP Fit Center 4331 is at 2.951898 0.819465 2.980725 ESP Fit Center 4332 is at 3.163084 0.453679 2.980725 ESP Fit Center 4333 is at 3.585457 0.453679 2.980725 ESP Fit Center 4334 is at 4.208616 0.819465 2.881819 ESP Fit Center 4335 is at 4.096835 1.236638 2.881819 ESP Fit Center 4336 is at 3.791444 1.542030 2.881819 ESP Fit Center 4337 is at 2.651706 0.402292 2.881819 ESP Fit Center 4338 is at 2.957098 0.096901 2.881819 ESP Fit Center 4339 is at 3.374271 -0.014881 2.881819 ESP Fit Center 4340 is at 3.791444 0.096901 2.881819 ESP Fit Center 4341 is at 4.096835 0.402292 2.881819 ESP Fit Center 4342 is at 4.600045 0.819465 2.719684 ESP Fit Center 4343 is at 4.526122 1.238705 2.719684 ESP Fit Center 4344 is at 4.313268 1.607378 2.719684 ESP Fit Center 4345 is at 2.222419 0.400226 2.719684 ESP Fit Center 4346 is at 2.435273 0.031553 2.719684 ESP Fit Center 4347 is at 4.313268 0.031553 2.719684 ESP Fit Center 4348 is at 4.526122 0.400226 2.719684 ESP Fit Center 4349 is at 4.961291 0.819465 2.498312 ESP Fit Center 4350 is at 4.907214 1.230216 2.498312 ESP Fit Center 4351 is at 4.748670 1.612975 2.498312 ESP Fit Center 4352 is at 4.496463 1.941658 2.498312 ESP Fit Center 4353 is at 4.748670 0.025955 2.498312 ESP Fit Center 4354 is at 4.907214 0.408714 2.498312 ESP Fit Center 4355 is at 5.283459 0.819465 2.223154 ESP Fit Center 4356 is at 5.235592 1.244300 2.223154 ESP Fit Center 4357 is at 5.094390 1.647831 2.223154 ESP Fit Center 4358 is at 4.866934 2.009825 2.223154 ESP Fit Center 4359 is at 5.094390 -0.008900 2.223154 ESP Fit Center 4360 is at 5.235592 0.394631 2.223154 ESP Fit Center 4361 is at 5.558616 0.819465 1.900986 ESP Fit Center 4362 is at 5.519142 1.232855 1.900986 ESP Fit Center 4363 is at 5.402147 1.631305 1.900986 ESP Fit Center 4364 is at 5.211859 2.000412 1.900986 ESP Fit Center 4365 is at 4.955156 2.326837 1.900986 ESP Fit Center 4366 is at 5.211859 -0.361481 1.900986 ESP Fit Center 4367 is at 5.402147 0.007626 1.900986 ESP Fit Center 4368 is at 5.519142 0.406075 1.900986 ESP Fit Center 4369 is at 5.779988 0.819465 1.539740 ESP Fit Center 4370 is at 5.743440 1.237214 1.539740 ESP Fit Center 4371 is at 5.634906 1.642269 1.539740 ESP Fit Center 4372 is at 5.457683 2.022324 1.539740 ESP Fit Center 4373 is at 5.217157 2.365831 1.539740 ESP Fit Center 4374 is at 4.920636 2.662352 1.539740 ESP Fit Center 4375 is at 5.457683 -0.383394 1.539740 ESP Fit Center 4376 is at 5.634906 -0.003339 1.539740 ESP Fit Center 4377 is at 5.743440 0.401717 1.539740 ESP Fit Center 4378 is at 5.942123 0.819465 1.148312 ESP Fit Center 4379 is at 5.907101 1.242120 1.148312 ESP Fit Center 4380 is at 5.802990 1.653246 1.148312 ESP Fit Center 4381 is at 5.632630 2.041628 1.148312 ESP Fit Center 4382 is at 5.400667 2.396673 1.148312 ESP Fit Center 4383 is at 5.113430 2.708696 1.148312 ESP Fit Center 4384 is at 5.907101 0.396811 1.148312 ESP Fit Center 4385 is at 6.041029 0.819465 0.736339 ESP Fit Center 4386 is at 6.008197 1.236638 0.736339 ESP Fit Center 4387 is at 5.910509 1.643539 0.736339 ESP Fit Center 4388 is at 5.750370 2.030148 0.736339 ESP Fit Center 4389 is at 5.531724 2.386947 0.736339 ESP Fit Center 4390 is at 5.259954 2.705148 0.736339 ESP Fit Center 4391 is at 6.074271 0.819465 0.313966 ESP Fit Center 4392 is at 6.042628 1.231618 0.313966 ESP Fit Center 4393 is at 5.948441 1.634111 0.313966 ESP Fit Center 4394 is at 5.793918 2.017509 0.313966 ESP Fit Center 4395 is at 5.582680 2.372826 0.313966 ESP Fit Center 4396 is at 5.319679 2.691733 0.313966 ESP Fit Center 4397 is at 6.008197 1.236638 -0.108407 ESP Fit Center 4398 is at 5.910509 1.643539 -0.108407 ESP Fit Center 4399 is at 5.750370 2.030148 -0.108407 ESP Fit Center 4400 is at 5.531724 2.386947 -0.108407 ESP Fit Center 4401 is at 5.259954 2.705148 -0.108407 ESP Fit Center 4402 is at 5.907101 1.242120 -0.520380 ESP Fit Center 4403 is at 5.802990 1.653246 -0.520380 ESP Fit Center 4404 is at 5.632630 2.041628 -0.520380 ESP Fit Center 4405 is at 5.400667 2.396673 -0.520380 ESP Fit Center 4406 is at 5.113430 2.708696 -0.520380 ESP Fit Center 4407 is at 5.743440 1.237214 -0.911808 ESP Fit Center 4408 is at 5.634906 1.642269 -0.911808 ESP Fit Center 4409 is at 5.457683 2.022324 -0.911808 ESP Fit Center 4410 is at 5.217157 2.365831 -0.911808 ESP Fit Center 4411 is at 4.920636 2.662352 -0.911808 ESP Fit Center 4412 is at 5.519142 1.232855 -1.273054 ESP Fit Center 4413 is at 5.402147 1.631305 -1.273054 ESP Fit Center 4414 is at 5.211859 2.000412 -1.273054 ESP Fit Center 4415 is at 4.955156 2.326837 -1.273054 ESP Fit Center 4416 is at 4.641315 2.598781 -1.273054 ESP Fit Center 4417 is at 5.235592 1.244300 -1.595222 ESP Fit Center 4418 is at 5.094390 1.647831 -1.595222 ESP Fit Center 4419 is at 4.866934 2.009825 -1.595222 ESP Fit Center 4420 is at 4.564630 2.312129 -1.595222 ESP Fit Center 4421 is at 4.961291 0.819465 -1.870380 ESP Fit Center 4422 is at 4.907214 1.230216 -1.870380 ESP Fit Center 4423 is at 4.748670 1.612975 -1.870380 ESP Fit Center 4424 is at 4.496463 1.941658 -1.870380 ESP Fit Center 4425 is at 4.167781 2.193865 -1.870380 ESP Fit Center 4426 is at 4.600045 0.819465 -2.091752 ESP Fit Center 4427 is at 4.526122 1.238705 -2.091752 ESP Fit Center 4428 is at 4.313268 1.607378 -2.091752 ESP Fit Center 4429 is at 3.987158 1.881017 -2.091752 ESP Fit Center 4430 is at 3.587124 2.026617 -2.091752 ESP Fit Center 4431 is at 4.208616 0.819465 -2.253886 ESP Fit Center 4432 is at 4.096835 1.236638 -2.253886 ESP Fit Center 4433 is at 3.791444 1.542030 -2.253886 ESP Fit Center 4434 is at 3.374271 1.653811 -2.253886 ESP Fit Center 4435 is at 2.957098 1.542030 -2.253886 ESP Fit Center 4436 is at 2.651706 1.236638 -2.253886 ESP Fit Center 4437 is at 3.796644 0.819465 -2.352792 ESP Fit Center 4438 is at 3.585457 1.185251 -2.352792 ESP Fit Center 4439 is at 3.163084 1.185251 -2.352792 ESP Fit Center 4440 is at 3.374271 0.819465 -2.386034 ESP Fit Center 4441 is at 2.159572 -0.257162 2.670782 ESP Fit Center 4442 is at 1.747599 -0.257162 2.571876 ESP Fit Center 4443 is at 3.194832 0.804390 -2.401694 ESP Fit Center 4444 is at 2.794798 0.949990 -2.401694 ESP Fit Center 4445 is at 2.369091 0.949990 -2.401694 ESP Fit Center 4446 is at 2.999118 0.465403 -2.563829 ESP Fit Center 4447 is at 2.581945 0.577184 -2.563829 ESP Fit Center 4448 is at 2.370758 0.108624 -2.662735 ESP Fit Center 4449 is at 2.159572 -0.257162 -2.662735 ESP Fit Center 4450 is at 1.270247 0.141605 2.637499 ESP Fit Center 4451 is at 1.692620 0.141605 2.604257 ESP Fit Center 4452 is at 0.847874 0.141605 2.604257 ESP Fit Center 4453 is at 1.059060 -0.224181 2.604257 ESP Fit Center 4454 is at 1.481433 -0.224181 2.604257 ESP Fit Center 4455 is at 0.435901 0.141605 2.505351 ESP Fit Center 4456 is at 0.547682 -0.275568 2.505351 ESP Fit Center 4457 is at 0.853074 -0.580960 2.505351 ESP Fit Center 4458 is at 1.270247 -0.692741 2.505351 ESP Fit Center 4459 is at 0.044472 0.141605 2.343216 ESP Fit Center 4460 is at 0.118396 -0.277634 2.343216 ESP Fit Center 4461 is at 0.331249 -0.646308 2.343216 ESP Fit Center 4462 is at 0.657359 -0.919947 2.343216 ESP Fit Center 4463 is at 1.057393 -1.065547 2.343216 ESP Fit Center 4464 is at 0.859496 -1.391339 2.121844 ESP Fit Center 4465 is at 2.392439 1.263798 -2.246847 ESP Fit Center 4466 is at 2.209244 0.929518 -2.468219 ESP Fit Center 4467 is at 1.883134 1.203157 -2.468219 ESP Fit Center 4468 is at 0.657359 1.203157 -2.468219 ESP Fit Center 4469 is at 2.104593 0.141605 -2.630354 ESP Fit Center 4470 is at 1.992811 0.558778 -2.630354 ESP Fit Center 4471 is at 1.687420 0.864170 -2.630354 ESP Fit Center 4472 is at 1.270247 0.975951 -2.630354 ESP Fit Center 4473 is at 0.853074 0.864170 -2.630354 ESP Fit Center 4474 is at 1.687420 -0.580960 -2.630354 ESP Fit Center 4475 is at 1.692620 0.141605 -2.729260 ESP Fit Center 4476 is at 1.481433 0.507391 -2.729260 ESP Fit Center 4477 is at 1.059060 0.507391 -2.729260 ESP Fit Center 4478 is at 1.481433 -0.224181 -2.729260 ESP Fit Center 4479 is at 1.270247 0.141605 -2.762501 ESP Fit Center 4480 is at 0.148998 -0.599238 2.335806 ESP Fit Center 4481 is at -0.062188 -0.233452 2.302564 ESP Fit Center 4482 is at -0.273375 -0.599238 2.302564 ESP Fit Center 4483 is at -0.062188 -0.965024 2.302564 ESP Fit Center 4484 is at 0.360185 -0.965024 2.302564 ESP Fit Center 4485 is at -0.268175 0.123327 2.203658 ESP Fit Center 4486 is at -0.573566 -0.182065 2.203658 ESP Fit Center 4487 is at -0.685348 -0.599238 2.203658 ESP Fit Center 4488 is at -0.573566 -1.016411 2.203658 ESP Fit Center 4489 is at -0.268175 -1.321803 2.203658 ESP Fit Center 4490 is at 0.148998 -1.433584 2.203658 ESP Fit Center 4491 is at 0.566171 -1.321803 2.203658 ESP Fit Center 4492 is at -1.002853 -1.018478 2.041523 ESP Fit Center 4493 is at -0.789999 -1.387151 2.041523 ESP Fit Center 4494 is at -0.463889 -1.660790 2.041523 ESP Fit Center 4495 is at -0.063855 -1.806390 2.041523 ESP Fit Center 4496 is at 0.361852 -1.806390 2.041523 ESP Fit Center 4497 is at 0.761886 -1.660790 2.041523 ESP Fit Center 4498 is at -0.973194 -1.721431 1.820151 ESP Fit Center 4499 is at -0.644512 -1.973638 1.820151 ESP Fit Center 4500 is at -0.261753 -2.132182 1.820151 ESP Fit Center 4501 is at 0.148998 -2.186258 1.820151 ESP Fit Center 4502 is at 0.559749 -2.132182 1.820151 ESP Fit Center 4503 is at -1.041361 -2.091902 1.544994 ESP Fit Center 4504 is at -0.679367 -2.319357 1.544994 ESP Fit Center 4505 is at -0.275836 -2.460559 1.544994 ESP Fit Center 4506 is at 0.148998 -2.508426 1.544994 ESP Fit Center 4507 is at 0.573833 -2.460559 1.544994 ESP Fit Center 4508 is at -0.943175 -2.490937 1.222826 ESP Fit Center 4509 is at -0.565431 -2.663447 1.222826 ESP Fit Center 4510 is at -0.161866 -2.761351 1.222826 ESP Fit Center 4511 is at 0.252934 -2.781110 1.222826 ESP Fit Center 4512 is at 0.663977 -2.722011 1.222826 ESP Fit Center 4513 is at -0.673806 -2.859873 0.861580 ESP Fit Center 4514 is at -0.268750 -2.968407 0.861580 ESP Fit Center 4515 is at 0.148998 -3.004956 0.861580 ESP Fit Center 4516 is at 0.566747 -2.968407 0.861580 ESP Fit Center 4517 is at -0.882496 -2.950809 0.470151 ESP Fit Center 4518 is at -0.481372 -3.088515 0.470151 ESP Fit Center 4519 is at -0.063053 -3.158320 0.470151 ESP Fit Center 4520 is at 0.361050 -3.158320 0.470151 ESP Fit Center 4521 is at -0.675075 -3.135476 0.058179 ESP Fit Center 4522 is at -0.268175 -3.233164 0.058179 ESP Fit Center 4523 is at 0.148998 -3.265997 0.058179 ESP Fit Center 4524 is at -0.566452 -3.202723 -0.364194 ESP Fit Center 4525 is at -0.160647 -3.281424 -0.364194 ESP Fit Center 4526 is at 0.252416 -3.297257 -0.364194 ESP Fit Center 4527 is at -0.675075 -3.135476 -0.786567 ESP Fit Center 4528 is at -0.268175 -3.233164 -0.786567 ESP Fit Center 4529 is at 0.148998 -3.265997 -0.786567 ESP Fit Center 4530 is at -0.481372 -3.088515 -1.198540 ESP Fit Center 4531 is at -0.063053 -3.158320 -1.198540 ESP Fit Center 4532 is at 0.361050 -3.158320 -1.198540 ESP Fit Center 4533 is at -0.268750 -2.968407 -1.589969 ESP Fit Center 4534 is at 0.148998 -3.004956 -1.589969 ESP Fit Center 4535 is at -0.161866 -2.761351 -1.951215 ESP Fit Center 4536 is at 0.252934 -2.781110 -1.951215 ESP Fit Center 4537 is at 0.663977 -2.722011 -1.951215 ESP Fit Center 4538 is at -0.275836 -2.460559 -2.273383 ESP Fit Center 4539 is at 0.148998 -2.508426 -2.273383 ESP Fit Center 4540 is at 0.573833 -2.460559 -2.273383 ESP Fit Center 4541 is at 0.977364 -2.319357 -2.273383 ESP Fit Center 4542 is at 0.559749 0.933706 -2.548540 ESP Fit Center 4543 is at -0.261753 -2.132182 -2.548540 ESP Fit Center 4544 is at 0.148998 -2.186258 -2.548540 ESP Fit Center 4545 is at 0.559749 -2.132182 -2.548540 ESP Fit Center 4546 is at 0.942508 -1.973638 -2.548540 ESP Fit Center 4547 is at 1.271191 -1.721431 -2.548540 ESP Fit Center 4548 is at 1.523398 -1.392748 -2.548540 ESP Fit Center 4549 is at 1.681942 -1.009989 -2.548540 ESP Fit Center 4550 is at 1.374773 -0.599238 -2.769912 ESP Fit Center 4551 is at 1.300849 -0.179999 -2.769912 ESP Fit Center 4552 is at 1.087996 0.188674 -2.769912 ESP Fit Center 4553 is at 0.761886 0.462314 -2.769912 ESP Fit Center 4554 is at 0.361852 0.607914 -2.769912 ESP Fit Center 4555 is at -0.463889 -1.660790 -2.769912 ESP Fit Center 4556 is at -0.063855 -1.806390 -2.769912 ESP Fit Center 4557 is at 0.361852 -1.806390 -2.769912 ESP Fit Center 4558 is at 0.761886 -1.660790 -2.769912 ESP Fit Center 4559 is at 1.087996 -1.387151 -2.769912 ESP Fit Center 4560 is at 1.300849 -1.018478 -2.769912 ESP Fit Center 4561 is at 0.983344 -0.599238 -2.932047 ESP Fit Center 4562 is at 0.871563 -0.182065 -2.932047 ESP Fit Center 4563 is at 0.566171 0.123327 -2.932047 ESP Fit Center 4564 is at 0.148998 0.235108 -2.932047 ESP Fit Center 4565 is at -0.268175 -1.321803 -2.932047 ESP Fit Center 4566 is at 0.148998 -1.433584 -2.932047 ESP Fit Center 4567 is at 0.566171 -1.321803 -2.932047 ESP Fit Center 4568 is at 0.871563 -1.016411 -2.932047 ESP Fit Center 4569 is at 0.571371 -0.599238 -3.030953 ESP Fit Center 4570 is at 0.360185 -0.233452 -3.030953 ESP Fit Center 4571 is at -0.062188 -0.233452 -3.030953 ESP Fit Center 4572 is at -0.273375 -0.599238 -3.030953 ESP Fit Center 4573 is at -0.062188 -0.965024 -3.030953 ESP Fit Center 4574 is at 0.360185 -0.965024 -3.030953 ESP Fit Center 4575 is at 0.148998 -0.599238 -3.064194 ESP Fit Center 4576 is at -0.975622 -0.003844 2.230491 ESP Fit Center 4577 is at -0.553249 -0.003844 2.197249 ESP Fit Center 4578 is at -1.397995 -0.003844 2.197249 ESP Fit Center 4579 is at -1.186809 -0.369630 2.197249 ESP Fit Center 4580 is at -0.764435 -0.369630 2.197249 ESP Fit Center 4581 is at -1.809968 -0.003844 2.098343 ESP Fit Center 4582 is at -1.698187 -0.421017 2.098343 ESP Fit Center 4583 is at -1.392795 -0.726409 2.098343 ESP Fit Center 4584 is at -0.975622 -0.838190 2.098343 ESP Fit Center 4585 is at -1.588509 -1.065396 1.936208 ESP Fit Center 4586 is at -1.188475 -1.210996 1.936208 ESP Fit Center 4587 is at -1.386373 -1.536788 1.714836 ESP Fit Center 4588 is at 0.146571 1.118348 -2.653855 ESP Fit Center 4589 is at 0.176229 0.415395 -2.875227 ESP Fit Center 4590 is at -0.036624 0.784068 -2.875227 ESP Fit Center 4591 is at -0.362735 1.057707 -2.875227 ESP Fit Center 4592 is at -0.141276 -0.003844 -3.037362 ESP Fit Center 4593 is at -0.253057 0.413329 -3.037362 ESP Fit Center 4594 is at -0.558449 0.718720 -3.037362 ESP Fit Center 4595 is at -0.975622 0.830502 -3.037362 ESP Fit Center 4596 is at -1.392795 0.718720 -3.037362 ESP Fit Center 4597 is at -0.558449 -0.726409 -3.037362 ESP Fit Center 4598 is at -0.253057 -0.421017 -3.037362 ESP Fit Center 4599 is at -0.553249 -0.003844 -3.136268 ESP Fit Center 4600 is at -0.764435 0.361942 -3.136268 ESP Fit Center 4601 is at -1.186809 0.361942 -3.136268 ESP Fit Center 4602 is at -0.764435 -0.369630 -3.136268 ESP Fit Center 4603 is at -0.975622 -0.003844 -3.169509 ESP Fit Center 4604 is at -1.516477 1.425264 2.414856 ESP Fit Center 4605 is at -1.305290 1.059478 2.414856 ESP Fit Center 4606 is at -1.816669 1.842437 2.315950 ESP Fit Center 4607 is at -1.928450 1.425264 2.315950 ESP Fit Center 4608 is at -1.816669 1.008091 2.315950 ESP Fit Center 4609 is at -1.511277 0.702699 2.315950 ESP Fit Center 4610 is at -1.094104 0.590918 2.315950 ESP Fit Center 4611 is at -2.033101 2.213176 2.153815 ESP Fit Center 4612 is at -2.245955 1.844503 2.153815 ESP Fit Center 4613 is at -2.319878 1.425264 2.153815 ESP Fit Center 4614 is at -2.245955 1.006024 2.153815 ESP Fit Center 4615 is at -2.033101 0.637351 2.153815 ESP Fit Center 4616 is at -1.706991 0.363712 2.153815 ESP Fit Center 4617 is at -2.216297 2.547457 1.932444 ESP Fit Center 4618 is at -2.468504 2.218774 1.932444 ESP Fit Center 4619 is at -2.627048 1.836015 1.932444 ESP Fit Center 4620 is at -2.681124 1.425264 1.932444 ESP Fit Center 4621 is at -2.284463 2.917927 1.657286 ESP Fit Center 4622 is at -2.586767 2.615623 1.657286 ESP Fit Center 4623 is at -2.814223 2.253630 1.657286 ESP Fit Center 4624 is at -2.955425 1.850098 1.657286 ESP Fit Center 4625 is at -2.186277 3.316963 1.335118 ESP Fit Center 4626 is at -2.524546 3.076082 1.335118 ESP Fit Center 4627 is at -1.518938 3.286585 -2.161091 ESP Fit Center 4628 is at 0.492916 1.425264 -2.436248 ESP Fit Center 4629 is at 0.438840 1.836015 -2.436248 ESP Fit Center 4630 is at 0.280296 2.218774 -2.436248 ESP Fit Center 4631 is at 0.028089 2.547457 -2.436248 ESP Fit Center 4632 is at -0.300594 2.799664 -2.436248 ESP Fit Center 4633 is at -0.683353 2.958208 -2.436248 ESP Fit Center 4634 is at -1.094104 3.012284 -2.436248 ESP Fit Center 4635 is at -1.504855 2.958208 -2.436248 ESP Fit Center 4636 is at -1.887614 2.799664 -2.436248 ESP Fit Center 4637 is at 0.131670 1.425264 -2.657620 ESP Fit Center 4638 is at 0.057747 1.844503 -2.657620 ESP Fit Center 4639 is at -0.155106 2.213176 -2.657620 ESP Fit Center 4640 is at -0.481217 2.486816 -2.657620 ESP Fit Center 4641 is at -0.881250 2.632416 -2.657620 ESP Fit Center 4642 is at -1.306957 2.632416 -2.657620 ESP Fit Center 4643 is at -1.706991 2.486816 -2.657620 ESP Fit Center 4644 is at -2.033101 2.213176 -2.657620 ESP Fit Center 4645 is at -2.245955 1.844503 -2.657620 ESP Fit Center 4646 is at -0.259758 1.425264 -2.819755 ESP Fit Center 4647 is at -0.371539 1.842437 -2.819755 ESP Fit Center 4648 is at -0.676931 2.147829 -2.819755 ESP Fit Center 4649 is at -1.094104 2.259610 -2.819755 ESP Fit Center 4650 is at -1.511277 2.147829 -2.819755 ESP Fit Center 4651 is at -1.816669 1.842437 -2.819755 ESP Fit Center 4652 is at -1.928450 1.425264 -2.819755 ESP Fit Center 4653 is at -0.671731 1.425264 -2.918661 ESP Fit Center 4654 is at -0.882917 1.791050 -2.918661 ESP Fit Center 4655 is at -1.305290 1.791050 -2.918661 ESP Fit Center 4656 is at -1.516477 1.425264 -2.918661 ESP Fit Center 4657 is at -1.094104 1.425264 -2.951902 ESP Fit Center 4658 is at 0.824047 -2.850750 1.054438 ESP Fit Center 4659 is at 1.040167 -3.206145 1.054438 ESP Fit Center 4660 is at 1.344157 -3.490051 1.054438 ESP Fit Center 4661 is at 0.724435 -3.229156 0.727119 ESP Fit Center 4662 is at 0.992477 -3.548596 0.727119 ESP Fit Center 4663 is at 1.326963 -3.797611 0.727119 ESP Fit Center 4664 is at 1.709859 -3.962777 0.727119 ESP Fit Center 4665 is at 0.610492 -3.415224 0.353684 ESP Fit Center 4666 is at 0.889646 -3.725257 0.353684 ESP Fit Center 4667 is at 1.227160 -3.970475 0.353684 ESP Fit Center 4668 is at 1.608282 -4.140161 0.353684 ESP Fit Center 4669 is at 2.016355 -4.226900 0.353684 ESP Fit Center 4670 is at 0.463485 -3.419225 -0.051518 ESP Fit Center 4671 is at 0.726947 -3.740255 -0.051518 ESP Fit Center 4672 is at 1.047976 -4.003717 -0.051518 ESP Fit Center 4673 is at 1.414236 -4.199487 -0.051518 ESP Fit Center 4674 is at 1.811652 -4.320042 -0.051518 ESP Fit Center 4675 is at 2.224950 -4.360748 -0.051518 ESP Fit Center 4676 is at 2.638248 -4.320042 -0.051518 ESP Fit Center 4677 is at 0.527075 -3.577475 -0.472913 ESP Fit Center 4678 is at 0.810451 -3.874671 -0.472913 ESP Fit Center 4679 is at 1.144950 -4.112867 -0.472913 ESP Fit Center 4680 is at 1.518483 -4.283454 -0.472913 ESP Fit Center 4681 is at 1.917550 -4.380266 -0.472913 ESP Fit Center 4682 is at 2.327727 -4.399805 -0.472913 ESP Fit Center 4683 is at 2.734189 -4.341365 -0.472913 ESP Fit Center 4684 is at 0.463485 -3.419225 -0.894308 ESP Fit Center 4685 is at 0.726947 -3.740255 -0.894308 ESP Fit Center 4686 is at 1.047976 -4.003717 -0.894308 ESP Fit Center 4687 is at 1.414236 -4.199487 -0.894308 ESP Fit Center 4688 is at 1.811652 -4.320042 -0.894308 ESP Fit Center 4689 is at 2.224950 -4.360748 -0.894308 ESP Fit Center 4690 is at 2.638248 -4.320042 -0.894308 ESP Fit Center 4691 is at 3.035663 -4.199487 -0.894308 ESP Fit Center 4692 is at 0.610492 -3.415224 -1.299509 ESP Fit Center 4693 is at 0.889646 -3.725257 -1.299509 ESP Fit Center 4694 is at 1.227160 -3.970475 -1.299509 ESP Fit Center 4695 is at 1.608282 -4.140161 -1.299509 ESP Fit Center 4696 is at 2.016355 -4.226900 -1.299509 ESP Fit Center 4697 is at 2.433545 -4.226900 -1.299509 ESP Fit Center 4698 is at 2.841618 -4.140161 -1.299509 ESP Fit Center 4699 is at 0.724435 -3.229156 -1.672944 ESP Fit Center 4700 is at 0.992477 -3.548596 -1.672944 ESP Fit Center 4701 is at 1.326963 -3.797611 -1.672944 ESP Fit Center 4702 is at 1.709859 -3.962777 -1.672944 ESP Fit Center 4703 is at 2.120523 -4.035188 -1.672944 ESP Fit Center 4704 is at 2.536818 -4.010941 -1.672944 ESP Fit Center 4705 is at 0.824047 -2.850750 -2.000263 ESP Fit Center 4706 is at 1.040167 -3.206145 -2.000263 ESP Fit Center 4707 is at 1.344157 -3.490051 -2.000263 ESP Fit Center 4708 is at 1.713471 -3.681415 -2.000263 ESP Fit Center 4709 is at 2.120720 -3.766042 -2.000263 ESP Fit Center 4710 is at 2.535699 -3.737657 -2.000263 ESP Fit Center 4711 is at 1.097289 -2.652687 -2.268887 ESP Fit Center 4712 is at 1.305672 -3.013617 -2.268887 ESP Fit Center 4713 is at 1.624934 -3.281510 -2.268887 ESP Fit Center 4714 is at 2.016567 -3.424053 -2.268887 ESP Fit Center 4715 is at 2.433333 -3.424053 -2.268887 ESP Fit Center 4716 is at 1.509097 -1.828954 -2.468492 ESP Fit Center 4717 is at 1.398354 -2.242252 -2.468492 ESP Fit Center 4718 is at 1.509097 -2.655550 -2.468492 ESP Fit Center 4719 is at 1.811652 -2.958105 -2.468492 ESP Fit Center 4720 is at 2.224950 -3.068848 -2.468492 ESP Fit Center 4721 is at 2.014252 -1.877313 -2.591409 ESP Fit Center 4722 is at 1.803555 -2.242252 -2.591409 ESP Fit Center 4723 is at 2.014252 -2.607191 -2.591409 ESP Fit Center 4724 is at 5.688524 -3.842810 0.526324 ESP Fit Center 4725 is at 5.951024 -3.520154 0.526324 ESP Fit Center 4726 is at 6.116739 -3.138642 0.526324 ESP Fit Center 4727 is at 4.957894 -4.495257 0.199005 ESP Fit Center 4728 is at 5.357375 -4.375660 0.199005 ESP Fit Center 4729 is at 5.718508 -4.167160 0.199005 ESP Fit Center 4730 is at 6.021823 -3.880997 0.199005 ESP Fit Center 4731 is at 6.250968 -3.532599 0.199005 ESP Fit Center 4732 is at 6.393590 -3.140748 0.199005 ESP Fit Center 4733 is at 4.029358 -4.624477 -0.174430 ESP Fit Center 4734 is at 4.437431 -4.711215 -0.174430 ESP Fit Center 4735 is at 4.854621 -4.711215 -0.174430 ESP Fit Center 4736 is at 5.262694 -4.624477 -0.174430 ESP Fit Center 4737 is at 5.643816 -4.454790 -0.174430 ESP Fit Center 4738 is at 5.981330 -4.209572 -0.174430 ESP Fit Center 4739 is at 6.260484 -3.899540 -0.174430 ESP Fit Center 4740 is at 6.469079 -3.538243 -0.174430 ESP Fit Center 4741 is at 6.597998 -3.141472 -0.174430 ESP Fit Center 4742 is at 6.764523 -2.726567 -0.579631 ESP Fit Center 4743 is at 3.469053 -4.488033 -0.579631 ESP Fit Center 4744 is at 3.835313 -4.683803 -0.579631 ESP Fit Center 4745 is at 4.232728 -4.804357 -0.579631 ESP Fit Center 4746 is at 4.646026 -4.845064 -0.579631 ESP Fit Center 4747 is at 5.059324 -4.804357 -0.579631 ESP Fit Center 4748 is at 5.456740 -4.683803 -0.579631 ESP Fit Center 4749 is at 5.823000 -4.488033 -0.579631 ESP Fit Center 4750 is at 6.144029 -4.224570 -0.579631 ESP Fit Center 4751 is at 6.407492 -3.903541 -0.579631 ESP Fit Center 4752 is at 6.603262 -3.537281 -0.579631 ESP Fit Center 4753 is at 6.723816 -3.139865 -0.579631 ESP Fit Center 4754 is at 6.806026 -2.726567 -1.001026 ESP Fit Center 4755 is at 3.231527 -4.358986 -1.001026 ESP Fit Center 4756 is at 3.566026 -4.597182 -1.001026 ESP Fit Center 4757 is at 3.939560 -4.767769 -1.001026 ESP Fit Center 4758 is at 4.338626 -4.864582 -1.001026 ESP Fit Center 4759 is at 4.748803 -4.884121 -1.001026 ESP Fit Center 4760 is at 5.155266 -4.825680 -1.001026 ESP Fit Center 4761 is at 5.543323 -4.691372 -1.001026 ESP Fit Center 4762 is at 5.898949 -4.486051 -1.001026 ESP Fit Center 4763 is at 6.209292 -4.217138 -1.001026 ESP Fit Center 4764 is at 6.463134 -3.894352 -1.001026 ESP Fit Center 4765 is at 6.651301 -3.529358 -1.001026 ESP Fit Center 4766 is at 6.766992 -3.135350 -1.001026 ESP Fit Center 4767 is at 6.764523 -2.726567 -1.422422 ESP Fit Center 4768 is at 3.148023 -4.224570 -1.422422 ESP Fit Center 4769 is at 3.469053 -4.488033 -1.422422 ESP Fit Center 4770 is at 3.835313 -4.683803 -1.422422 ESP Fit Center 4771 is at 4.232728 -4.804357 -1.422422 ESP Fit Center 4772 is at 4.646026 -4.845064 -1.422422 ESP Fit Center 4773 is at 5.059324 -4.804357 -1.422422 ESP Fit Center 4774 is at 5.456740 -4.683803 -1.422422 ESP Fit Center 4775 is at 5.823000 -4.488033 -1.422422 ESP Fit Center 4776 is at 6.144029 -4.224570 -1.422422 ESP Fit Center 4777 is at 6.407492 -3.903541 -1.422422 ESP Fit Center 4778 is at 6.603262 -3.537281 -1.422422 ESP Fit Center 4779 is at 6.723816 -3.139865 -1.422422 ESP Fit Center 4780 is at 6.641606 -2.726567 -1.827623 ESP Fit Center 4781 is at 3.310723 -4.209572 -1.827623 ESP Fit Center 4782 is at 3.648236 -4.454790 -1.827623 ESP Fit Center 4783 is at 4.029358 -4.624477 -1.827623 ESP Fit Center 4784 is at 4.437431 -4.711215 -1.827623 ESP Fit Center 4785 is at 4.854621 -4.711215 -1.827623 ESP Fit Center 4786 is at 5.262694 -4.624477 -1.827623 ESP Fit Center 4787 is at 5.643816 -4.454790 -1.827623 ESP Fit Center 4788 is at 5.981330 -4.209572 -1.827623 ESP Fit Center 4789 is at 6.260484 -3.899540 -1.827623 ESP Fit Center 4790 is at 6.469079 -3.538243 -1.827623 ESP Fit Center 4791 is at 6.597998 -3.141472 -1.827623 ESP Fit Center 4792 is at 3.413554 -4.032912 -2.201058 ESP Fit Center 4793 is at 3.748039 -4.281927 -2.201058 ESP Fit Center 4794 is at 4.130935 -4.447092 -2.201058 ESP Fit Center 4795 is at 4.541600 -4.519503 -2.201058 ESP Fit Center 4796 is at 4.957894 -4.495257 -2.201058 ESP Fit Center 4797 is at 5.357375 -4.375660 -2.201058 ESP Fit Center 4798 is at 5.718508 -4.167160 -2.201058 ESP Fit Center 4799 is at 6.021823 -3.880997 -2.201058 ESP Fit Center 4800 is at 6.250968 -3.532599 -2.201058 ESP Fit Center 4801 is at 6.393590 -3.140748 -2.201058 ESP Fit Center 4802 is at 3.765233 -3.974367 -2.528377 ESP Fit Center 4803 is at 4.134548 -4.165730 -2.528377 ESP Fit Center 4804 is at 4.541796 -4.250357 -2.528377 ESP Fit Center 4805 is at 4.956775 -4.221972 -2.528377 ESP Fit Center 4806 is at 5.348707 -4.082679 -2.528377 ESP Fit Center 4807 is at 5.688524 -3.842810 -2.528377 ESP Fit Center 4808 is at 5.951024 -3.520154 -2.528377 ESP Fit Center 4809 is at 6.116739 -3.138642 -2.528377 ESP Fit Center 4810 is at 4.046011 -3.765825 -2.797001 ESP Fit Center 4811 is at 4.437643 -3.908368 -2.797001 ESP Fit Center 4812 is at 4.854410 -3.908368 -2.797001 ESP Fit Center 4813 is at 5.246042 -3.765825 -2.797001 ESP Fit Center 4814 is at 5.565304 -3.497933 -2.797001 ESP Fit Center 4815 is at 5.773687 -3.137002 -2.797001 ESP Fit Center 4816 is at 4.646026 -3.553164 -2.996606 ESP Fit Center 4817 is at 5.059324 -3.442421 -2.996606 ESP Fit Center 4818 is at 5.361880 -3.139865 -2.996606 ESP Fit Center 4819 is at 5.231658 0.410882 -2.413772 ESP Fit Center 4820 is at 4.865398 0.606652 -2.413772 ESP Fit Center 4821 is at 4.467982 0.727207 -2.413772 ESP Fit Center 4822 is at 4.054684 0.767913 -2.413772 ESP Fit Center 4823 is at 3.641386 0.727207 -2.413772 ESP Fit Center 4824 is at 5.669142 -0.177611 -2.818973 ESP Fit Center 4825 is at 5.389988 0.132422 -2.818973 ESP Fit Center 4826 is at 5.052474 0.377640 -2.818973 ESP Fit Center 4827 is at 4.671352 0.547326 -2.818973 ESP Fit Center 4828 is at 4.263279 0.634065 -2.818973 ESP Fit Center 4829 is at 3.846089 0.634065 -2.818973 ESP Fit Center 4830 is at 3.438016 0.547326 -2.818973 ESP Fit Center 4831 is at 3.056894 0.377640 -2.818973 ESP Fit Center 4832 is at 2.719381 0.132422 -2.818973 ESP Fit Center 4833 is at 2.440226 -0.177611 -2.818973 ESP Fit Center 4834 is at 2.231631 -0.538908 -2.818973 ESP Fit Center 4835 is at 2.102713 -0.935679 -2.818973 ESP Fit Center 4836 is at 2.059105 -1.350583 -2.818973 ESP Fit Center 4837 is at 2.102713 -1.765487 -2.818973 ESP Fit Center 4838 is at 2.231631 -2.162258 -2.818973 ESP Fit Center 4839 is at 2.440226 -2.523555 -2.818973 ESP Fit Center 4840 is at 5.850659 -1.350583 -3.192409 ESP Fit Center 4841 is at 5.802248 -0.936403 -3.192409 ESP Fit Center 4842 is at 5.659626 -0.544551 -3.192409 ESP Fit Center 4843 is at 5.430480 -0.196153 -3.192409 ESP Fit Center 4844 is at 5.127166 0.090010 -3.192409 ESP Fit Center 4845 is at 4.766033 0.298510 -3.192409 ESP Fit Center 4846 is at 4.366552 0.418107 -3.192409 ESP Fit Center 4847 is at 3.950258 0.442353 -3.192409 ESP Fit Center 4848 is at 3.539593 0.369942 -3.192409 ESP Fit Center 4849 is at 3.156697 0.204776 -3.192409 ESP Fit Center 4850 is at 2.822212 -0.044239 -3.192409 ESP Fit Center 4851 is at 2.554170 -0.363679 -3.192409 ESP Fit Center 4852 is at 2.367020 -0.736324 -3.192409 ESP Fit Center 4853 is at 2.270854 -1.142083 -3.192409 ESP Fit Center 4854 is at 2.270854 -1.559083 -3.192409 ESP Fit Center 4855 is at 2.367020 -1.964842 -3.192409 ESP Fit Center 4856 is at 2.554170 -2.337487 -3.192409 ESP Fit Center 4857 is at 2.822212 -2.656927 -3.192409 ESP Fit Center 4858 is at 3.156697 -2.905942 -3.192409 ESP Fit Center 4859 is at 3.539593 -3.071108 -3.192409 ESP Fit Center 4860 is at 5.582035 -1.350583 -3.519727 ESP Fit Center 4861 is at 5.525397 -0.938509 -3.519727 ESP Fit Center 4862 is at 5.359682 -0.556996 -3.519727 ESP Fit Center 4863 is at 5.097182 -0.234340 -3.519727 ESP Fit Center 4864 is at 4.757365 0.005529 -3.519727 ESP Fit Center 4865 is at 4.365433 0.144822 -3.519727 ESP Fit Center 4866 is at 3.950454 0.173207 -3.519727 ESP Fit Center 4867 is at 3.543206 0.088580 -3.519727 ESP Fit Center 4868 is at 3.173891 -0.102783 -3.519727 ESP Fit Center 4869 is at 2.869901 -0.386690 -3.519727 ESP Fit Center 4870 is at 2.653781 -0.742085 -3.519727 ESP Fit Center 4871 is at 2.541559 -1.142609 -3.519727 ESP Fit Center 4872 is at 2.541559 -1.558557 -3.519727 ESP Fit Center 4873 is at 2.653781 -1.959081 -3.519727 ESP Fit Center 4874 is at 2.869901 -2.314476 -3.519727 ESP Fit Center 4875 is at 3.173891 -2.598382 -3.519727 ESP Fit Center 4876 is at 3.543206 -2.789746 -3.519727 ESP Fit Center 4877 is at 3.950454 -2.874373 -3.519727 ESP Fit Center 4878 is at 4.365433 -2.845988 -3.519727 ESP Fit Center 4879 is at 4.757365 -2.706695 -3.519727 ESP Fit Center 4880 is at 5.097182 -2.466826 -3.519727 ESP Fit Center 4881 is at 5.359682 -2.144170 -3.519727 ESP Fit Center 4882 is at 5.525397 -1.762657 -3.519727 ESP Fit Center 4883 is at 5.254716 -1.350583 -3.788351 ESP Fit Center 4884 is at 5.182345 -0.940148 -3.788351 ESP Fit Center 4885 is at 4.973962 -0.579217 -3.788351 ESP Fit Center 4886 is at 4.654700 -0.311325 -3.788351 ESP Fit Center 4887 is at 4.263068 -0.168782 -3.788351 ESP Fit Center 4888 is at 3.846301 -0.168782 -3.788351 ESP Fit Center 4889 is at 3.454668 -0.311325 -3.788351 ESP Fit Center 4890 is at 3.135407 -0.579217 -3.788351 ESP Fit Center 4891 is at 2.927023 -0.940148 -3.788351 ESP Fit Center 4892 is at 2.854653 -1.350583 -3.788351 ESP Fit Center 4893 is at 2.927023 -1.761018 -3.788351 ESP Fit Center 4894 is at 3.135407 -2.121948 -3.788351 ESP Fit Center 4895 is at 3.454668 -2.389841 -3.788351 ESP Fit Center 4896 is at 3.846301 -2.532383 -3.788351 ESP Fit Center 4897 is at 4.263068 -2.532383 -3.788351 ESP Fit Center 4898 is at 4.654700 -2.389841 -3.788351 ESP Fit Center 4899 is at 4.973962 -2.121948 -3.788351 ESP Fit Center 4900 is at 5.182345 -1.761018 -3.788351 ESP Fit Center 4901 is at 4.881281 -1.350583 -3.987957 ESP Fit Center 4902 is at 4.770538 -0.937285 -3.987957 ESP Fit Center 4903 is at 4.467982 -0.634730 -3.987957 ESP Fit Center 4904 is at 4.054684 -0.523987 -3.987957 ESP Fit Center 4905 is at 3.641386 -0.634730 -3.987957 ESP Fit Center 4906 is at 3.338831 -0.937285 -3.987957 ESP Fit Center 4907 is at 3.228088 -1.350583 -3.987957 ESP Fit Center 4908 is at 3.338831 -1.763881 -3.987957 ESP Fit Center 4909 is at 3.641386 -2.066436 -3.987957 ESP Fit Center 4910 is at 4.054684 -2.177179 -3.987957 ESP Fit Center 4911 is at 4.467982 -2.066436 -3.987957 ESP Fit Center 4912 is at 4.770538 -1.763881 -3.987957 ESP Fit Center 4913 is at 4.476079 -1.350583 -4.110873 ESP Fit Center 4914 is at 4.265382 -0.985644 -4.110873 ESP Fit Center 4915 is at 3.843987 -0.985644 -4.110873 ESP Fit Center 4916 is at 3.633289 -1.350583 -4.110873 ESP Fit Center 4917 is at 3.843987 -1.715522 -4.110873 ESP Fit Center 4918 is at 4.265382 -1.715522 -4.110873 ESP Fit Center 4919 is at 4.054684 -1.350583 -4.152377 ESP Fit Center 4920 is at 5.905661 -1.040008 1.444983 ESP Fit Center 4921 is at 5.794918 -0.626710 1.444983 ESP Fit Center 4922 is at 6.279097 -1.040008 1.245377 ESP Fit Center 4923 is at 6.206726 -0.629573 1.245377 ESP Fit Center 4924 is at 5.998343 -0.268643 1.245377 ESP Fit Center 4925 is at 5.998343 -1.811374 1.245377 ESP Fit Center 4926 is at 6.206726 -1.450443 1.245377 ESP Fit Center 4927 is at 6.606416 -1.040008 0.976753 ESP Fit Center 4928 is at 6.549777 -0.627934 0.976753 ESP Fit Center 4929 is at 6.384063 -0.246421 0.976753 ESP Fit Center 4930 is at 6.121563 0.076235 0.976753 ESP Fit Center 4931 is at 6.121563 -2.156251 0.976753 ESP Fit Center 4932 is at 6.384063 -1.833595 0.976753 ESP Fit Center 4933 is at 6.549777 -1.452082 0.976753 ESP Fit Center 4934 is at 6.875039 -1.040008 0.649435 ESP Fit Center 4935 is at 6.826629 -0.625828 0.649435 ESP Fit Center 4936 is at 6.684006 -0.233976 0.649435 ESP Fit Center 4937 is at 6.454861 0.114422 0.649435 ESP Fit Center 4938 is at 6.151546 0.400585 0.649435 ESP Fit Center 4939 is at 6.454861 -2.194438 0.649435 ESP Fit Center 4940 is at 6.684006 -1.846040 0.649435 ESP Fit Center 4941 is at 6.826629 -1.454188 0.649435 ESP Fit Center 4942 is at 7.074645 -1.040008 0.275999 ESP Fit Center 4943 is at 7.031037 -0.625104 0.275999 ESP Fit Center 4944 is at 6.902118 -0.228333 0.275999 ESP Fit Center 4945 is at 6.693523 0.132964 0.275999 ESP Fit Center 4946 is at 6.414368 0.442997 0.275999 ESP Fit Center 4947 is at 6.076855 0.688215 0.275999 ESP Fit Center 4948 is at 6.693523 -2.212981 0.275999 ESP Fit Center 4949 is at 6.902118 -1.851684 0.275999 ESP Fit Center 4950 is at 7.031037 -1.454913 0.275999 ESP Fit Center 4951 is at 7.197561 -1.040008 -0.129202 ESP Fit Center 4952 is at 7.156855 -0.626710 -0.129202 ESP Fit Center 4953 is at 7.036300 -0.229295 -0.129202 ESP Fit Center 4954 is at 6.840530 0.136965 -0.129202 ESP Fit Center 4955 is at 6.577068 0.457995 -0.129202 ESP Fit Center 4956 is at 6.256038 0.721457 -0.129202 ESP Fit Center 4957 is at 6.840530 -2.216982 -0.129202 ESP Fit Center 4958 is at 7.036300 -1.850722 -0.129202 ESP Fit Center 4959 is at 7.156855 -1.453306 -0.129202 ESP Fit Center 4960 is at 7.239065 -1.040008 -0.550597 ESP Fit Center 4961 is at 7.200031 -0.631225 -0.550597 ESP Fit Center 4962 is at 7.084340 -0.237217 -0.550597 ESP Fit Center 4963 is at 6.896173 0.127776 -0.550597 ESP Fit Center 4964 is at 6.642330 0.450563 -0.550597 ESP Fit Center 4965 is at 6.331988 0.719476 -0.550597 ESP Fit Center 4966 is at 5.976361 0.924797 -0.550597 ESP Fit Center 4967 is at 7.084340 -1.842799 -0.550597 ESP Fit Center 4968 is at 7.200031 -1.448791 -0.550597 ESP Fit Center 4969 is at 7.197561 -1.040008 -0.971992 ESP Fit Center 4970 is at 7.156855 -0.626710 -0.971992 ESP Fit Center 4971 is at 7.036300 -0.229295 -0.971992 ESP Fit Center 4972 is at 6.840530 0.136965 -0.971992 ESP Fit Center 4973 is at 6.577068 0.457995 -0.971992 ESP Fit Center 4974 is at 6.256038 0.721457 -0.971992 ESP Fit Center 4975 is at 5.889778 0.917227 -0.971992 ESP Fit Center 4976 is at 7.036300 -1.850722 -0.971992 ESP Fit Center 4977 is at 7.156855 -1.453306 -0.971992 ESP Fit Center 4978 is at 7.074645 -1.040008 -1.377193 ESP Fit Center 4979 is at 7.031037 -0.625104 -1.377193 ESP Fit Center 4980 is at 6.902118 -0.228333 -1.377193 ESP Fit Center 4981 is at 6.693523 0.132964 -1.377193 ESP Fit Center 4982 is at 6.414368 0.442997 -1.377193 ESP Fit Center 4983 is at 6.076855 0.688215 -1.377193 ESP Fit Center 4984 is at 5.695733 0.857901 -1.377193 ESP Fit Center 4985 is at 7.031037 -1.454913 -1.377193 ESP Fit Center 4986 is at 6.875039 -1.040008 -1.750629 ESP Fit Center 4987 is at 6.826629 -0.625828 -1.750629 ESP Fit Center 4988 is at 6.684006 -0.233976 -1.750629 ESP Fit Center 4989 is at 6.454861 0.114422 -1.750629 ESP Fit Center 4990 is at 6.151546 0.400585 -1.750629 ESP Fit Center 4991 is at 5.790414 0.609084 -1.750629 ESP Fit Center 4992 is at 5.390933 0.728681 -1.750629 ESP Fit Center 4993 is at 6.549777 -0.627934 -2.077948 ESP Fit Center 4994 is at 6.384063 -0.246421 -2.077948 ESP Fit Center 4995 is at 6.121563 0.076235 -2.077948 ESP Fit Center 4996 is at 5.781746 0.316104 -2.077948 ESP Fit Center 4997 is at 3.940129 -3.307786 3.341863 ESP Fit Center 4998 is at 3.316133 -3.658700 3.218947 ESP Fit Center 4999 is at 3.729431 -3.769443 3.218947 ESP Fit Center 5000 is at 4.142729 -3.658700 3.218947 ESP Fit Center 5001 is at 4.445285 -3.356145 3.218947 ESP Fit Center 5002 is at 4.929463 -2.942847 3.019341 ESP Fit Center 5003 is at 2.810154 -3.714212 3.019341 ESP Fit Center 5004 is at 3.129416 -3.982105 3.019341 ESP Fit Center 5005 is at 3.521048 -4.124647 3.019341 ESP Fit Center 5006 is at 3.937815 -4.124647 3.019341 ESP Fit Center 5007 is at 4.329447 -3.982105 3.019341 ESP Fit Center 5008 is at 4.648709 -3.714212 3.019341 ESP Fit Center 5009 is at 4.857092 -3.353282 3.019341 ESP Fit Center 5010 is at 5.256782 -2.942847 2.750718 ESP Fit Center 5011 is at 2.544648 -3.906739 2.750718 ESP Fit Center 5012 is at 2.848638 -4.190646 2.750718 ESP Fit Center 5013 is at 3.217953 -4.382010 2.750718 ESP Fit Center 5014 is at 3.625201 -4.466637 2.750718 ESP Fit Center 5015 is at 4.040180 -4.438251 2.750718 ESP Fit Center 5016 is at 4.432112 -4.298959 2.750718 ESP Fit Center 5017 is at 4.771929 -4.059090 2.750718 ESP Fit Center 5018 is at 5.034429 -3.736434 2.750718 ESP Fit Center 5019 is at 5.200144 -3.354921 2.750718 ESP Fit Center 5020 is at 5.525406 -2.942847 2.423399 ESP Fit Center 5021 is at 2.228917 -3.929751 2.423399 ESP Fit Center 5022 is at 2.496959 -4.249191 2.423399 ESP Fit Center 5023 is at 2.831444 -4.498206 2.423399 ESP Fit Center 5024 is at 3.214340 -4.663371 2.423399 ESP Fit Center 5025 is at 3.625005 -4.735783 2.423399 ESP Fit Center 5026 is at 4.041299 -4.711536 2.423399 ESP Fit Center 5027 is at 4.440780 -4.591939 2.423399 ESP Fit Center 5028 is at 4.801913 -4.383439 2.423399 ESP Fit Center 5029 is at 5.105228 -4.097277 2.423399 ESP Fit Center 5030 is at 5.334373 -3.748879 2.423399 ESP Fit Center 5031 is at 5.476995 -3.357027 2.423399 ESP Fit Center 5032 is at 5.725011 -2.942847 2.049963 ESP Fit Center 5033 is at 2.114973 -4.115819 2.049963 ESP Fit Center 5034 is at 2.394128 -4.425852 2.049963 ESP Fit Center 5035 is at 2.731641 -4.671070 2.049963 ESP Fit Center 5036 is at 3.112763 -4.840756 2.049963 ESP Fit Center 5037 is at 3.520836 -4.927495 2.049963 ESP Fit Center 5038 is at 3.938026 -4.927495 2.049963 ESP Fit Center 5039 is at 4.346099 -4.840756 2.049963 ESP Fit Center 5040 is at 4.727221 -4.671070 2.049963 ESP Fit Center 5041 is at 5.064735 -4.425852 2.049963 ESP Fit Center 5042 is at 5.343889 -4.115819 2.049963 ESP Fit Center 5043 is at 5.552484 -3.754522 2.049963 ESP Fit Center 5044 is at 5.681403 -3.357751 2.049963 ESP Fit Center 5045 is at 5.847928 -2.942847 1.644762 ESP Fit Center 5046 is at 1.967966 -4.119820 1.644762 ESP Fit Center 5047 is at 2.231428 -4.440850 1.644762 ESP Fit Center 5048 is at 2.552458 -4.704312 1.644762 ESP Fit Center 5049 is at 2.918718 -4.900082 1.644762 ESP Fit Center 5050 is at 3.316133 -5.020637 1.644762 ESP Fit Center 5051 is at 3.729431 -5.061343 1.644762 ESP Fit Center 5052 is at 4.142729 -5.020637 1.644762 ESP Fit Center 5053 is at 4.540145 -4.900082 1.644762 ESP Fit Center 5054 is at 4.906405 -4.704312 1.644762 ESP Fit Center 5055 is at 5.227434 -4.440850 1.644762 ESP Fit Center 5056 is at 5.490897 -4.119820 1.644762 ESP Fit Center 5057 is at 5.686667 -3.753560 1.644762 ESP Fit Center 5058 is at 5.807221 -3.356145 1.644762 ESP Fit Center 5059 is at 5.889431 -2.942847 1.223367 ESP Fit Center 5060 is at 5.850397 -2.534064 1.223367 ESP Fit Center 5061 is at 2.031557 -4.278070 1.223367 ESP Fit Center 5062 is at 2.314932 -4.575266 1.223367 ESP Fit Center 5063 is at 2.649431 -4.813462 1.223367 ESP Fit Center 5064 is at 3.022965 -4.984049 1.223367 ESP Fit Center 5065 is at 3.422031 -5.080861 1.223367 ESP Fit Center 5066 is at 3.832208 -5.100400 1.223367 ESP Fit Center 5067 is at 4.238671 -5.041960 1.223367 ESP Fit Center 5068 is at 4.626728 -4.907652 1.223367 ESP Fit Center 5069 is at 4.982354 -4.702331 1.223367 ESP Fit Center 5070 is at 5.292697 -4.433417 1.223367 ESP Fit Center 5071 is at 5.546539 -4.110631 1.223367 ESP Fit Center 5072 is at 5.734706 -3.745638 1.223367 ESP Fit Center 5073 is at 5.850397 -3.351629 1.223367 ESP Fit Center 5074 is at 1.967966 -4.119820 0.801972 ESP Fit Center 5075 is at 2.231428 -4.440850 0.801972 ESP Fit Center 5076 is at 2.552458 -4.704312 0.801972 ESP Fit Center 5077 is at 2.918718 -4.900082 0.801972 ESP Fit Center 5078 is at 3.316133 -5.020637 0.801972 ESP Fit Center 5079 is at 3.729431 -5.061343 0.801972 ESP Fit Center 5080 is at 4.142729 -5.020637 0.801972 ESP Fit Center 5081 is at 4.540145 -4.900082 0.801972 ESP Fit Center 5082 is at 4.906405 -4.704312 0.801972 ESP Fit Center 5083 is at 5.227434 -4.440850 0.801972 ESP Fit Center 5084 is at 5.490897 -4.119820 0.801972 ESP Fit Center 5085 is at 5.686667 -3.753560 0.801972 ESP Fit Center 5086 is at 5.807221 -3.356145 0.801972 ESP Fit Center 5087 is at 2.394128 -4.425852 0.396771 ESP Fit Center 5088 is at 2.731641 -4.671070 0.396771 ESP Fit Center 5089 is at 3.112763 -4.840756 0.396771 ESP Fit Center 5090 is at 3.520836 -4.927495 0.396771 ESP Fit Center 5091 is at 3.938026 -4.927495 0.396771 ESP Fit Center 5092 is at 4.346099 -4.840756 0.396771 ESP Fit Center 5093 is at 4.727221 -4.671070 0.396771 ESP Fit Center 5094 is at 5.064735 -4.425852 0.396771 ESP Fit Center 5095 is at 2.831444 -4.498206 0.023335 ESP Fit Center 5096 is at 3.214340 -4.663371 0.023335 ESP Fit Center 5097 is at 3.625005 -4.735783 0.023335 ESP Fit Center 5098 is at 4.041299 -4.711536 0.023335 ESP Fit Center 5099 is at 3.217953 -4.382010 -0.303984 ESP Fit Center 5100 is at -1.658694 -1.489866 1.772619 ESP Fit Center 5101 is at -1.462980 -1.828853 1.610484 ESP Fit Center 5102 is at -1.282357 -2.141701 1.389113 ESP Fit Center 5103 is at -1.044372 -3.118872 0.039113 ESP Fit Center 5104 is at -0.865184 -3.143400 -0.372860 ESP Fit Center 5105 is at -1.163221 -3.308379 -0.795233 ESP Fit Center 5106 is at -0.786023 -3.139284 -0.795233 ESP Fit Center 5107 is at -1.658694 -3.401227 -1.217606 ESP Fit Center 5108 is at -1.251793 -3.303539 -1.217606 ESP Fit Center 5109 is at -0.865184 -3.143400 -1.217606 ESP Fit Center 5110 is at -2.287919 -3.326383 -1.629579 ESP Fit Center 5111 is at -1.863815 -3.326383 -1.629579 ESP Fit Center 5112 is at -1.445496 -3.256578 -1.629579 ESP Fit Center 5113 is at -1.044372 -3.118872 -1.629579 ESP Fit Center 5114 is at -0.671385 -2.917021 -1.629579 ESP Fit Center 5115 is at -2.898671 -3.027936 -2.021008 ESP Fit Center 5116 is at -2.493615 -3.136470 -2.021008 ESP Fit Center 5117 is at -2.075867 -3.173019 -2.021008 ESP Fit Center 5118 is at -1.658118 -3.136470 -2.021008 ESP Fit Center 5119 is at -1.253063 -3.027936 -2.021008 ESP Fit Center 5120 is at -0.873008 -2.850714 -2.021008 ESP Fit Center 5121 is at -3.506309 -2.418119 -2.382253 ESP Fit Center 5122 is at -3.168040 -2.659000 -2.382253 ESP Fit Center 5123 is at -2.790296 -2.831510 -2.382253 ESP Fit Center 5124 is at -2.386732 -2.929413 -2.382253 ESP Fit Center 5125 is at -1.971932 -2.949173 -2.382253 ESP Fit Center 5126 is at -1.560888 -2.890074 -2.382253 ESP Fit Center 5127 is at -1.168457 -2.754252 -2.382253 ESP Fit Center 5128 is at -0.808822 -2.546617 -2.382253 ESP Fit Center 5129 is at -0.494981 -2.274672 -2.382253 ESP Fit Center 5130 is at -3.266226 -2.259964 -2.704422 ESP Fit Center 5131 is at -2.904233 -2.487420 -2.704422 ESP Fit Center 5132 is at -2.500701 -2.628622 -2.704422 ESP Fit Center 5133 is at -2.075867 -2.676489 -2.704422 ESP Fit Center 5134 is at -1.651033 -2.628622 -2.704422 ESP Fit Center 5135 is at -1.247501 -2.487420 -2.704422 ESP Fit Center 5136 is at -0.885507 -2.259964 -2.704422 ESP Fit Center 5137 is at -0.583203 -1.957660 -2.704422 ESP Fit Center 5138 is at -1.665116 0.765643 -2.979579 ESP Fit Center 5139 is at -2.075867 0.819719 -2.979579 ESP Fit Center 5140 is at -3.198060 -1.889494 -2.979579 ESP Fit Center 5141 is at -2.869377 -2.141701 -2.979579 ESP Fit Center 5142 is at -2.486618 -2.300245 -2.979579 ESP Fit Center 5143 is at -2.075867 -2.354321 -2.979579 ESP Fit Center 5144 is at -1.665116 -2.300245 -2.979579 ESP Fit Center 5145 is at -1.282357 -2.141701 -2.979579 ESP Fit Center 5146 is at -0.953674 -1.889494 -2.979579 ESP Fit Center 5147 is at -0.701467 -1.560811 -2.979579 ESP Fit Center 5148 is at -0.542923 -1.178052 -2.979579 ESP Fit Center 5149 is at -0.850093 -0.767301 -3.200951 ESP Fit Center 5150 is at -0.924016 -0.348061 -3.200951 ESP Fit Center 5151 is at -1.136869 0.020612 -3.200951 ESP Fit Center 5152 is at -1.462980 0.294251 -3.200951 ESP Fit Center 5153 is at -1.863013 0.439851 -3.200951 ESP Fit Center 5154 is at -3.014865 -1.555214 -3.200951 ESP Fit Center 5155 is at -2.688754 -1.828853 -3.200951 ESP Fit Center 5156 is at -2.288720 -1.974453 -3.200951 ESP Fit Center 5157 is at -1.863013 -1.974453 -3.200951 ESP Fit Center 5158 is at -1.462980 -1.828853 -3.200951 ESP Fit Center 5159 is at -1.136869 -1.555214 -3.200951 ESP Fit Center 5160 is at -0.924016 -1.186540 -3.200951 ESP Fit Center 5161 is at -1.241521 -0.767301 -3.363086 ESP Fit Center 5162 is at -1.353302 -0.350128 -3.363086 ESP Fit Center 5163 is at -1.658694 -0.044736 -3.363086 ESP Fit Center 5164 is at -2.075867 0.067045 -3.363086 ESP Fit Center 5165 is at -2.493040 -0.044736 -3.363086 ESP Fit Center 5166 is at -2.798432 -1.184474 -3.363086 ESP Fit Center 5167 is at -2.493040 -1.489866 -3.363086 ESP Fit Center 5168 is at -2.075867 -1.601647 -3.363086 ESP Fit Center 5169 is at -1.658694 -1.489866 -3.363086 ESP Fit Center 5170 is at -1.353302 -1.184474 -3.363086 ESP Fit Center 5171 is at -1.653494 -0.767301 -3.461992 ESP Fit Center 5172 is at -1.864680 -0.401515 -3.461992 ESP Fit Center 5173 is at -2.287053 -0.401515 -3.461992 ESP Fit Center 5174 is at -2.498240 -0.767301 -3.461992 ESP Fit Center 5175 is at -2.287053 -1.133087 -3.461992 ESP Fit Center 5176 is at -1.864680 -1.133087 -3.461992 ESP Fit Center 5177 is at -2.075867 -0.767301 -3.495233 ESP Fit Center 5178 is at 3.108556 3.189959 2.801864 ESP Fit Center 5179 is at 2.687161 3.189959 2.801864 ESP Fit Center 5180 is at 3.613712 3.238318 2.678947 ESP Fit Center 5181 is at 3.311157 3.540873 2.678947 ESP Fit Center 5182 is at 2.897859 3.651616 2.678947 ESP Fit Center 5183 is at 2.484560 3.540873 2.678947 ESP Fit Center 5184 is at 4.097890 2.825020 2.479342 ESP Fit Center 5185 is at 4.025519 3.235455 2.479342 ESP Fit Center 5186 is at 3.817136 3.596385 2.479342 ESP Fit Center 5187 is at 3.497874 3.864278 2.479342 ESP Fit Center 5188 is at 3.106242 4.006820 2.479342 ESP Fit Center 5189 is at 2.689475 4.006820 2.479342 ESP Fit Center 5190 is at 2.297843 3.864278 2.479342 ESP Fit Center 5191 is at 1.978581 3.596385 2.479342 ESP Fit Center 5192 is at 4.425209 2.825020 2.210718 ESP Fit Center 5193 is at 4.368571 3.237094 2.210718 ESP Fit Center 5194 is at 4.202857 3.618607 2.210718 ESP Fit Center 5195 is at 3.940356 3.941263 2.210718 ESP Fit Center 5196 is at 3.600539 4.181132 2.210718 ESP Fit Center 5197 is at 3.208607 4.320425 2.210718 ESP Fit Center 5198 is at 2.793628 4.348810 2.210718 ESP Fit Center 5199 is at 2.386380 4.264183 2.210718 ESP Fit Center 5200 is at 2.017065 4.072819 2.210718 ESP Fit Center 5201 is at 1.713075 3.788912 2.210718 ESP Fit Center 5202 is at 4.693833 2.825020 1.883399 ESP Fit Center 5203 is at 4.645422 3.239200 1.883399 ESP Fit Center 5204 is at 4.502800 3.631052 1.883399 ESP Fit Center 5205 is at 4.273655 3.979450 1.883399 ESP Fit Center 5206 is at 3.970340 4.265613 1.883399 ESP Fit Center 5207 is at 3.609208 4.474112 1.883399 ESP Fit Center 5208 is at 3.209726 4.593709 1.883399 ESP Fit Center 5209 is at 2.793432 4.617956 1.883399 ESP Fit Center 5210 is at 2.382767 4.545544 1.883399 ESP Fit Center 5211 is at 1.999871 4.380379 1.883399 ESP Fit Center 5212 is at 1.665386 4.131364 1.883399 ESP Fit Center 5213 is at 4.893438 2.825020 1.509964 ESP Fit Center 5214 is at 4.849830 3.239924 1.509964 ESP Fit Center 5215 is at 4.720911 3.636695 1.509964 ESP Fit Center 5216 is at 4.512316 3.997992 1.509964 ESP Fit Center 5217 is at 4.233162 4.308025 1.509964 ESP Fit Center 5218 is at 3.895648 4.553243 1.509964 ESP Fit Center 5219 is at 3.514527 4.722929 1.509964 ESP Fit Center 5220 is at 3.106453 4.809668 1.509964 ESP Fit Center 5221 is at 2.689264 4.809668 1.509964 ESP Fit Center 5222 is at 2.281190 4.722929 1.509964 ESP Fit Center 5223 is at 1.900069 4.553243 1.509964 ESP Fit Center 5224 is at 4.975648 3.238318 1.104763 ESP Fit Center 5225 is at 4.855094 3.635733 1.104763 ESP Fit Center 5226 is at 4.659324 4.001993 1.104763 ESP Fit Center 5227 is at 4.395862 4.323023 1.104763 ESP Fit Center 5228 is at 4.074832 4.586485 1.104763 ESP Fit Center 5229 is at 3.708572 4.782255 1.104763 ESP Fit Center 5230 is at 3.311157 4.902810 1.104763 ESP Fit Center 5231 is at 2.897859 4.943516 1.104763 ESP Fit Center 5232 is at 2.484560 4.902810 1.104763 ESP Fit Center 5233 is at 2.087145 4.782255 1.104763 ESP Fit Center 5234 is at 5.018824 3.233803 0.683368 ESP Fit Center 5235 is at 4.903133 3.627811 0.683368 ESP Fit Center 5236 is at 4.714966 3.992804 0.683368 ESP Fit Center 5237 is at 4.461124 4.315591 0.683368 ESP Fit Center 5238 is at 4.150781 4.584504 0.683368 ESP Fit Center 5239 is at 3.795155 4.789825 0.683368 ESP Fit Center 5240 is at 3.407098 4.924133 0.683368 ESP Fit Center 5241 is at 3.000635 4.982573 0.683368 ESP Fit Center 5242 is at 2.590458 4.963034 0.683368 ESP Fit Center 5243 is at 2.191392 4.866222 0.683368 ESP Fit Center 5244 is at 4.975648 3.238318 0.261973 ESP Fit Center 5245 is at 4.855094 3.635733 0.261973 ESP Fit Center 5246 is at 4.659324 4.001993 0.261973 ESP Fit Center 5247 is at 4.395862 4.323023 0.261973 ESP Fit Center 5248 is at 4.074832 4.586485 0.261973 ESP Fit Center 5249 is at 3.708572 4.782255 0.261973 ESP Fit Center 5250 is at 3.311157 4.902810 0.261973 ESP Fit Center 5251 is at 2.897859 4.943516 0.261973 ESP Fit Center 5252 is at 2.484560 4.902810 0.261973 ESP Fit Center 5253 is at 4.849830 3.239924 -0.143229 ESP Fit Center 5254 is at 4.720911 3.636695 -0.143229 ESP Fit Center 5255 is at 4.512316 3.997992 -0.143229 ESP Fit Center 5256 is at 4.233162 4.308025 -0.143229 ESP Fit Center 5257 is at 3.895648 4.553243 -0.143229 ESP Fit Center 5258 is at 3.514527 4.722929 -0.143229 ESP Fit Center 5259 is at 3.106453 4.809668 -0.143229 ESP Fit Center 5260 is at 2.689264 4.809668 -0.143229 ESP Fit Center 5261 is at 4.502800 3.631052 -0.516664 ESP Fit Center 5262 is at 4.273655 3.979450 -0.516664 ESP Fit Center 5263 is at 3.970340 4.265613 -0.516664 ESP Fit Center 5264 is at 3.609208 4.474112 -0.516664 ESP Fit Center 5265 is at 3.209726 4.593709 -0.516664 ESP Fit Center 5266 is at 2.793432 4.617956 -0.516664 ESP Fit Center 5267 is at 4.202857 3.618607 -0.843983 ESP Fit Center 5268 is at 3.940356 3.941263 -0.843983 ESP Fit Center 5269 is at 3.600539 4.181132 -0.843983 ESP Fit Center 5270 is at 3.208607 4.320425 -0.843983 ESP Fit Center 5271 is at 2.793628 4.348810 -0.843983 ESP Fit Center 5272 is at 3.497874 3.864278 -1.112607 ESP Fit Center 5273 is at 3.106242 4.006820 -1.112607 ESP Fit Center 5274 is at -2.858289 2.668182 1.377520 ESP Fit Center 5275 is at -3.066672 2.307252 1.377520 ESP Fit Center 5276 is at -2.450490 3.335979 1.108896 ESP Fit Center 5277 is at -2.819804 3.144616 1.108896 ESP Fit Center 5278 is at -3.123794 2.860709 1.108896 ESP Fit Center 5279 is at -3.339914 2.505315 1.108896 ESP Fit Center 5280 is at -3.452136 2.104791 1.108896 ESP Fit Center 5281 is at -2.454102 3.617341 0.781577 ESP Fit Center 5282 is at -2.836998 3.452176 0.781577 ESP Fit Center 5283 is at -3.171484 3.203161 0.781577 ESP Fit Center 5284 is at -3.439526 2.883721 0.781577 ESP Fit Center 5285 is at -3.626675 2.511076 0.781577 ESP Fit Center 5286 is at -2.555679 3.794726 0.408142 ESP Fit Center 5287 is at -2.936801 3.625039 0.408142 ESP Fit Center 5288 is at -3.274315 3.379821 0.408142 ESP Fit Center 5289 is at -3.553469 3.069789 0.408142 ESP Fit Center 5290 is at -3.762064 2.708492 0.408142 ESP Fit Center 5291 is at -2.749725 3.854052 0.002941 ESP Fit Center 5292 is at -3.115985 3.658282 0.002941 ESP Fit Center 5293 is at -3.437014 3.394820 0.002941 ESP Fit Center 5294 is at -3.700476 3.073790 0.002941 ESP Fit Center 5295 is at -2.645478 3.938018 -0.418455 ESP Fit Center 5296 is at -3.019011 3.767431 -0.418455 ESP Fit Center 5297 is at -3.353510 3.529236 -0.418455 ESP Fit Center 5298 is at -3.636886 3.232040 -0.418455 ESP Fit Center 5299 is at -2.352309 3.974606 -0.839850 ESP Fit Center 5300 is at -2.749725 3.854052 -0.839850 ESP Fit Center 5301 is at -3.115985 3.658282 -0.839850 ESP Fit Center 5302 is at -3.437014 3.394820 -0.839850 ESP Fit Center 5303 is at -3.700476 3.073790 -0.839850 ESP Fit Center 5304 is at -2.147606 3.881464 -1.245051 ESP Fit Center 5305 is at -2.555679 3.794726 -1.245051 ESP Fit Center 5306 is at -2.936801 3.625039 -1.245051 ESP Fit Center 5307 is at -3.274315 3.379821 -1.245051 ESP Fit Center 5308 is at -3.553469 3.069789 -1.245051 ESP Fit Center 5309 is at -2.043438 3.689752 -1.618486 ESP Fit Center 5310 is at -2.454102 3.617341 -1.618486 ESP Fit Center 5311 is at -2.836998 3.452176 -1.618486 ESP Fit Center 5312 is at -3.171484 3.203161 -1.618486 ESP Fit Center 5313 is at -2.043241 3.420607 -1.945805 ESP Fit Center 5314 is at -2.450490 3.335979 -1.945805 ESP Fit Center 5315 is at -2.819804 3.144616 -1.945805 ESP Fit Center 5316 is at -3.123794 2.860709 -1.945805 ESP Fit Center 5317 is at -2.147395 3.078617 -2.214429 ESP Fit Center 5318 is at -2.539027 2.936075 -2.214429 ESP Fit Center 5319 is at -2.858289 2.668182 -2.214429 ESP Fit Center 5320 is at -2.352309 2.612670 -2.414034 ESP Fit Center 5321 is at -2.654865 2.310115 -2.414034 ESP Fit Center 5322 is at 0.325574 3.918154 2.441924 ESP Fit Center 5323 is at -0.089204 3.918154 2.441924 ESP Fit Center 5324 is at 0.826804 3.968066 2.339753 ESP Fit Center 5325 is at 0.527306 4.267564 2.339753 ESP Fit Center 5326 is at 0.118185 4.377188 2.339753 ESP Fit Center 5327 is at -0.290936 4.267564 2.339753 ESP Fit Center 5328 is at -0.590434 3.968066 2.339753 ESP Fit Center 5329 is at 1.245240 3.969160 2.172567 ESP Fit Center 5330 is at 1.036969 4.329897 2.172567 ESP Fit Center 5331 is at 0.717879 4.597645 2.172567 ESP Fit Center 5332 is at 0.326456 4.740111 2.172567 ESP Fit Center 5333 is at -0.090087 4.740111 2.172567 ESP Fit Center 5334 is at -0.481509 4.597645 2.172567 ESP Fit Center 5335 is at -0.800599 4.329897 2.172567 ESP Fit Center 5336 is at -1.008871 3.969160 2.172567 ESP Fit Center 5337 is at 1.440669 4.363166 1.944927 ESP Fit Center 5338 is at 1.174652 4.690145 1.944927 ESP Fit Center 5339 is at 0.830281 4.933228 1.944927 ESP Fit Center 5340 is at 0.433097 5.074387 1.944927 ESP Fit Center 5341 is at 0.012558 5.103153 1.944927 ESP Fit Center 5342 is at -0.400147 5.017392 1.944927 ESP Fit Center 5343 is at -0.774410 4.823464 1.944927 ESP Fit Center 5344 is at -1.082474 4.535753 1.944927 ESP Fit Center 5345 is at -1.301490 4.175597 1.944927 ESP Fit Center 5346 is at -1.415215 3.769706 1.944927 ESP Fit Center 5347 is at 1.775001 4.391030 1.663043 ESP Fit Center 5348 is at 1.538450 4.750689 1.663043 ESP Fit Center 5349 is at 1.225331 5.046101 1.663043 ESP Fit Center 5350 is at 0.852526 5.261340 1.663043 ESP Fit Center 5351 is at 0.440133 5.384803 1.663043 ESP Fit Center 5352 is at 0.010383 5.409833 1.663043 ESP Fit Center 5353 is at -0.413555 5.335081 1.663043 ESP Fit Center 5354 is at -0.808827 5.164577 1.663043 ESP Fit Center 5355 is at -1.154124 4.907514 1.663043 ESP Fit Center 5356 is at -1.430830 4.577748 1.663043 ESP Fit Center 5357 is at -1.624028 4.193059 1.663043 ESP Fit Center 5358 is at -1.723303 3.774184 1.663043 ESP Fit Center 5359 is at 1.849716 4.764127 1.334603 ESP Fit Center 5360 is at 1.571670 5.088011 1.334603 ESP Fit Center 5361 is at 1.234119 5.349296 1.334603 ESP Fit Center 5362 is at 0.850881 5.537283 1.334603 ESP Fit Center 5363 is at 0.437646 5.644277 1.334603 ESP Fit Center 5364 is at 0.011332 5.665897 1.334603 ESP Fit Center 5365 is at -0.410607 5.601258 1.334603 ESP Fit Center 5366 is at -0.810897 5.453007 1.334603 ESP Fit Center 5367 is at -1.173150 5.227213 1.334603 ESP Fit Center 5368 is at -1.482536 4.933119 1.334603 ESP Fit Center 5369 is at -1.726389 4.582767 1.334603 ESP Fit Center 5370 is at -1.894724 4.190499 1.334603 ESP Fit Center 5371 is at -1.980651 3.772376 1.334603 ESP Fit Center 5372 is at 1.823632 5.113665 0.968566 ESP Fit Center 5373 is at 1.508914 5.400568 0.968566 ESP Fit Center 5374 is at 1.146837 5.624757 0.968566 ESP Fit Center 5375 is at 0.749730 5.778597 0.968566 ESP Fit Center 5376 is at 0.331117 5.856849 0.968566 ESP Fit Center 5377 is at -0.094747 5.856849 0.968566 ESP Fit Center 5378 is at -0.513361 5.778597 0.968566 ESP Fit Center 5379 is at -0.910467 5.624757 0.968566 ESP Fit Center 5380 is at -1.272545 5.400568 0.968566 ESP Fit Center 5381 is at 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Center 5400 is at 1.777399 5.444178 0.164393 ESP Fit Center 5401 is at 1.434926 5.697469 0.164393 ESP Fit Center 5402 is at 1.054574 5.889239 0.164393 ESP Fit Center 5403 is at 0.647283 6.013970 0.164393 ESP Fit Center 5404 is at 0.224771 6.068075 0.164393 ESP Fit Center 5405 is at -0.200807 6.049997 0.164393 ESP Fit Center 5406 is at -0.617208 5.960256 0.164393 ESP Fit Center 5407 is at -1.012454 5.801433 0.164393 ESP Fit Center 5408 is at -1.375173 5.578098 0.164393 ESP Fit Center 5409 is at -1.694931 5.296676 0.164393 ESP Fit Center 5410 is at -1.962528 4.965262 0.164393 ESP Fit Center 5411 is at -2.170268 4.593391 0.164393 ESP Fit Center 5412 is at -2.312173 4.191761 0.164393 ESP Fit Center 5413 is at 2.310666 4.783739 -0.251807 ESP Fit Center 5414 is at 2.072138 5.136652 -0.251807 ESP Fit Center 5415 is at 1.777399 5.444178 -0.251807 ESP Fit Center 5416 is at 1.434926 5.697469 -0.251807 ESP Fit Center 5417 is at 1.054574 5.889239 -0.251807 ESP Fit Center 5418 is at 0.647283 6.013970 -0.251807 ESP Fit Center 5419 is at 0.224771 6.068075 -0.251807 ESP Fit Center 5420 is at -0.200807 6.049997 -0.251807 ESP Fit Center 5421 is at -0.617208 5.960256 -0.251807 ESP Fit Center 5422 is at -1.012454 5.801433 -0.251807 ESP Fit Center 5423 is at -1.375173 5.578098 -0.251807 ESP Fit Center 5424 is at -1.694931 5.296676 -0.251807 ESP Fit Center 5425 is at -1.962528 4.965262 -0.251807 ESP Fit Center 5426 is at -2.170268 4.593391 -0.251807 ESP Fit Center 5427 is at -2.312173 4.191761 -0.251807 ESP Fit Center 5428 is at 2.233788 4.780389 -0.662330 ESP Fit Center 5429 is at 1.989546 5.129204 -0.662330 ESP Fit Center 5430 is at 1.688443 5.430306 -0.662330 ESP Fit Center 5431 is at 1.339629 5.674549 -0.662330 ESP Fit Center 5432 is at 0.953702 5.854510 -0.662330 ESP Fit Center 5433 is at 0.542388 5.964721 -0.662330 ESP Fit Center 5434 is at 0.118185 6.001834 -0.662330 ESP Fit Center 5435 is at -0.306018 5.964721 -0.662330 ESP Fit Center 5436 is at -0.717332 5.854510 -0.662330 ESP Fit Center 5437 is at -1.103259 5.674549 -0.662330 ESP Fit Center 5438 is at -1.452074 5.430306 -0.662330 ESP Fit Center 5439 is at -1.753176 5.129204 -0.662330 ESP Fit Center 5440 is at -1.997419 4.780389 -0.662330 ESP Fit Center 5441 is at -2.177380 4.394462 -0.662330 ESP Fit Center 5442 is at 2.270096 4.392600 -1.055979 ESP Fit Center 5443 is at 2.080272 4.773818 -1.055979 ESP Fit Center 5444 is at 1.823632 5.113665 -1.055979 ESP Fit Center 5445 is at 1.508914 5.400568 -1.055979 ESP Fit Center 5446 is at 1.146837 5.624757 -1.055979 ESP Fit Center 5447 is at 0.749730 5.778597 -1.055979 ESP Fit Center 5448 is at 0.331117 5.856849 -1.055979 ESP Fit Center 5449 is at -0.094747 5.856849 -1.055979 ESP Fit Center 5450 is at -0.513361 5.778597 -1.055979 ESP Fit Center 5451 is at -0.910467 5.624757 -1.055979 ESP Fit Center 5452 is at -1.272545 5.400568 -1.055979 ESP Fit Center 5453 is at -1.587262 5.113665 -1.055979 ESP Fit Center 5454 is at -1.843903 4.773818 -1.055979 ESP Fit Center 5455 is at -2.033727 4.392600 -1.055979 ESP Fit Center 5456 is at -2.150270 3.982993 -1.055979 ESP Fit Center 5457 is at 2.184660 3.983616 -1.422016 ESP Fit Center 5458 is at 2.056873 4.390902 -1.422016 ESP Fit Center 5459 is at 1.849716 4.764127 -1.422016 ESP Fit Center 5460 is at 1.571670 5.088011 -1.422016 ESP Fit Center 5461 is at 1.234119 5.349296 -1.422016 ESP Fit Center 5462 is at 0.850881 5.537283 -1.422016 ESP Fit Center 5463 is at 0.437646 5.644277 -1.422016 ESP Fit Center 5464 is at 0.011332 5.665897 -1.422016 ESP Fit Center 5465 is at -0.410607 5.601258 -1.422016 ESP Fit Center 5466 is at -0.810897 5.453007 -1.422016 ESP Fit Center 5467 is at -1.173150 5.227213 -1.422016 ESP Fit Center 5468 is at -1.482536 4.933119 -1.422016 ESP Fit Center 5469 is at -1.726389 4.582767 -1.422016 ESP Fit Center 5470 is at -1.894724 4.190499 -1.422016 ESP Fit Center 5471 is at 1.972209 3.558945 -1.750456 ESP Fit Center 5472 is at 1.922234 3.986513 -1.750456 ESP Fit Center 5473 is at 1.775001 4.391030 -1.750456 ESP Fit Center 5474 is at 1.538450 4.750689 -1.750456 ESP Fit Center 5475 is at 1.225331 5.046101 -1.750456 ESP Fit Center 5476 is at 0.852526 5.261340 -1.750456 ESP Fit Center 5477 is at 0.440133 5.384803 -1.750456 ESP Fit Center 5478 is at 0.010383 5.409833 -1.750456 ESP Fit Center 5479 is at -0.413555 5.335081 -1.750456 ESP Fit Center 5480 is at -0.808827 5.164577 -1.750456 ESP Fit Center 5481 is at -1.154124 4.907514 -1.750456 ESP Fit Center 5482 is at -1.430830 4.577748 -1.750456 ESP Fit Center 5483 is at -1.624028 4.193059 -1.750456 ESP Fit Center 5484 is at -1.723303 3.774184 -1.750456 ESP Fit Center 5485 is at 1.666001 3.558945 -2.032341 ESP Fit Center 5486 is at 1.608604 3.976541 -2.032341 ESP Fit Center 5487 is at 1.440669 4.363166 -2.032341 ESP Fit Center 5488 is at 1.174652 4.690145 -2.032341 ESP Fit Center 5489 is at 0.830281 4.933228 -2.032341 ESP Fit Center 5490 is at 0.433097 5.074387 -2.032341 ESP Fit Center 5491 is at 0.012558 5.103153 -2.032341 ESP Fit Center 5492 is at -0.400147 5.017392 -2.032341 ESP Fit Center 5493 is at -0.774410 4.823464 -2.032341 ESP Fit Center 5494 is at -1.082474 4.535753 -2.032341 ESP Fit Center 5495 is at -1.301490 4.175597 -2.032341 ESP Fit Center 5496 is at -1.415215 3.769706 -2.032341 ESP Fit Center 5497 is at 1.608604 3.141349 -2.032341 ESP Fit Center 5498 is at 1.317572 3.558945 -2.259980 ESP Fit Center 5499 is at 1.245240 3.969160 -2.259980 ESP Fit Center 5500 is at 1.036969 4.329897 -2.259980 ESP Fit Center 5501 is at 0.717879 4.597645 -2.259980 ESP Fit Center 5502 is at 0.326456 4.740111 -2.259980 ESP Fit Center 5503 is at -0.090087 4.740111 -2.259980 ESP Fit Center 5504 is at -0.481509 4.597645 -2.259980 ESP Fit Center 5505 is at -0.800599 4.329897 -2.259980 ESP Fit Center 5506 is at -1.008871 3.969160 -2.259980 ESP Fit Center 5507 is at -1.081203 3.558945 -2.259980 ESP Fit Center 5508 is at 1.036969 2.787994 -2.259980 ESP Fit Center 5509 is at 1.245240 3.148730 -2.259980 ESP Fit Center 5510 is 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-2.563707 ESP Fit Center 5529 is at -5.101821 1.697602 -1.643481 ESP Fit Center 5530 is at -4.909028 1.651258 -2.034909 ESP Fit Center 5531 is at -5.205549 1.354737 -2.034909 ESP Fit Center 5532 is at -5.446075 1.011230 -2.034909 ESP Fit Center 5533 is at -4.793104 1.459190 -2.396155 ESP Fit Center 5534 is at -5.079674 1.158645 -2.396155 ESP Fit Center 5535 is at -5.304186 0.809297 -2.396155 ESP Fit Center 5536 is at -5.458527 0.423773 -2.396155 ESP Fit Center 5537 is at -5.304186 -1.192554 -2.396155 ESP Fit Center 5538 is at -3.673527 -2.353741 -2.396155 ESP Fit Center 5539 is at -2.534296 1.528491 -2.718323 ESP Fit Center 5540 is at -4.191028 1.528491 -2.718323 ESP Fit Center 5541 is at -4.553022 1.301035 -2.718323 ESP Fit Center 5542 is at -4.855326 0.998731 -2.718323 ESP Fit Center 5543 is at -5.082781 0.636737 -2.718323 ESP Fit Center 5544 is at -5.223983 0.233206 -2.718323 ESP Fit Center 5545 is at -5.271850 -0.191628 -2.718323 ESP Fit Center 5546 is at -5.223983 -0.616463 -2.718323 ESP Fit Center 5547 is at -5.082781 -1.019994 -2.718323 ESP Fit Center 5548 is at -4.855326 -1.381988 -2.718323 ESP Fit Center 5549 is at -4.553022 -1.684292 -2.718323 ESP Fit Center 5550 is at -4.191028 -1.911748 -2.718323 ESP Fit Center 5551 is at -3.787497 -2.052949 -2.718323 ESP Fit Center 5552 is at -2.240469 0.930564 -2.993481 ESP Fit Center 5553 is at -2.569152 1.182771 -2.993481 ESP Fit Center 5554 is at -2.951911 1.341315 -2.993481 ESP Fit Center 5555 is at -3.362662 1.395392 -2.993481 ESP Fit Center 5556 is at -3.773413 1.341315 -2.993481 ESP Fit Center 5557 is at -4.156172 1.182771 -2.993481 ESP Fit Center 5558 is at -4.484855 0.930564 -2.993481 ESP Fit Center 5559 is at -4.737062 0.601882 -2.993481 ESP Fit Center 5560 is at -4.895606 0.219123 -2.993481 ESP Fit Center 5561 is at -4.949682 -0.191628 -2.993481 ESP Fit Center 5562 is at -4.895606 -0.602380 -2.993481 ESP Fit Center 5563 is at -4.737062 -0.985139 -2.993481 ESP Fit Center 5564 is at -4.484855 -1.313821 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3.065733 ESP Fit Center 5601 is at -4.238832 -0.274198 3.065733 ESP Fit Center 5602 is at -4.450019 -0.639984 3.065733 ESP Fit Center 5603 is at -4.238832 -1.005770 3.065733 ESP Fit Center 5604 is at -3.816459 -1.005770 3.065733 ESP Fit Center 5605 is at -3.193300 -0.639984 2.966827 ESP Fit Center 5606 is at -3.305081 -0.222811 2.966827 ESP Fit Center 5607 is at -3.610473 0.082581 2.966827 ESP Fit Center 5608 is at -4.027646 0.194362 2.966827 ESP Fit Center 5609 is at -3.610473 -1.362549 2.966827 ESP Fit Center 5610 is at -3.305081 -1.057157 2.966827 ESP Fit Center 5611 is at -2.801871 -0.639984 2.804692 ESP Fit Center 5612 is at -2.875795 -0.220745 2.804692 ESP Fit Center 5613 is at -3.088648 0.147928 2.804692 ESP Fit Center 5614 is at -3.414759 0.421568 2.804692 ESP Fit Center 5615 is at -3.814792 0.567168 2.804692 ESP Fit Center 5616 is at -3.088648 -1.427897 2.804692 ESP Fit Center 5617 is at -2.875795 -1.059224 2.804692 ESP Fit Center 5618 is at -2.440626 -0.639984 2.583320 ESP Fit Center 5619 is at -2.494702 -0.229233 2.583320 ESP Fit Center 5620 is at -2.653246 0.153526 2.583320 ESP Fit Center 5621 is at -2.905453 0.482209 2.583320 ESP Fit Center 5622 is at -3.234136 0.734416 2.583320 ESP Fit Center 5623 is at -3.616895 0.892960 2.583320 ESP Fit Center 5624 is at -4.027646 0.947036 2.583320 ESP Fit Center 5625 is at -2.653246 -1.433494 2.583320 ESP Fit Center 5626 is at -2.494702 -1.050735 2.583320 ESP Fit Center 5627 is at -2.118458 -0.639984 2.308163 ESP Fit Center 5628 is at -2.166325 -0.215150 2.308163 ESP Fit Center 5629 is at -2.307527 0.188382 2.308163 ESP Fit Center 5630 is at -2.534982 0.550375 2.308163 ESP Fit Center 5631 is at -2.837286 0.852679 2.308163 ESP Fit Center 5632 is at -3.199280 1.080135 2.308163 ESP Fit Center 5633 is at -3.602811 1.221337 2.308163 ESP Fit Center 5634 is at -2.307527 -1.468350 2.308163 ESP Fit Center 5635 is at -2.166325 -1.064818 2.308163 ESP Fit Center 5636 is at -2.760601 1.139332 1.985994 ESP Fit Center 5637 is at 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ESP Fit Center 5874 is at -6.058557 -4.072258 1.291546 ESP Fit Center 5875 is at -5.724058 -4.310454 1.291546 ESP Fit Center 5876 is at -5.350525 -4.481041 1.291546 ESP Fit Center 5877 is at -4.951458 -4.577853 1.291546 ESP Fit Center 5878 is at -6.721848 -2.853137 0.870151 ESP Fit Center 5879 is at -6.601293 -3.250553 0.870151 ESP Fit Center 5880 is at -6.405523 -3.616813 0.870151 ESP Fit Center 5881 is at -6.142061 -3.937842 0.870151 ESP Fit Center 5882 is at -5.821031 -4.201304 0.870151 ESP Fit Center 5883 is at -2.309323 -2.552035 2.332696 ESP Fit Center 5884 is at -2.420066 -2.965333 2.332696 ESP Fit Center 5885 is at -1.935888 -2.552035 2.133091 ESP Fit Center 5886 is at -2.008259 -2.141599 2.133091 ESP Fit Center 5887 is at -2.535904 -3.591292 2.133091 ESP Fit Center 5888 is at -2.216642 -3.323400 2.133091 ESP Fit Center 5889 is at -2.008259 -2.962470 2.133091 ESP Fit Center 5890 is at -1.608569 -2.552035 1.864467 ESP Fit Center 5891 is at -1.665207 -2.139960 1.864467 ESP Fit 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Center 6235 is at -4.216539 2.475997 1.661193 ESP Fit Center 6236 is at -4.577671 2.684497 1.661193 ESP Fit Center 6237 is at -4.977153 2.804093 1.661193 ESP Fit Center 6238 is at -5.393447 2.828340 1.661193 ESP Fit Center 6239 is at -5.804112 2.755929 1.661193 ESP Fit Center 6240 is at -6.187008 2.590763 1.661193 ESP Fit Center 6241 is at -6.521493 2.341748 1.661193 ESP Fit Center 6242 is at -6.789535 2.022308 1.661193 ESP Fit Center 6243 is at -3.465967 1.847079 1.287757 ESP Fit Center 6244 is at -3.674562 2.208376 1.287757 ESP Fit Center 6245 is at -3.953717 2.518409 1.287757 ESP Fit Center 6246 is at -4.291230 2.763627 1.287757 ESP Fit Center 6247 is at -4.672352 2.933313 1.287757 ESP Fit Center 6248 is at -5.080425 3.020052 1.287757 ESP Fit Center 6249 is at -5.497615 3.020052 1.287757 ESP Fit Center 6250 is at -5.905688 2.933313 1.287757 ESP Fit Center 6251 is at -6.286810 2.763627 1.287757 ESP Fit Center 6252 is at -6.624324 2.518409 1.287757 ESP Fit Center 6253 is at -6.903478 2.208376 1.287757 ESP Fit Center 6254 is at -7.112073 1.847079 1.287757 ESP Fit Center 6255 is at -3.791017 2.533407 0.882556 ESP Fit Center 6256 is at -4.112047 2.796869 0.882556 ESP Fit Center 6257 is at -4.478307 2.992639 0.882556 ESP Fit Center 6258 is at -4.875722 3.113194 0.882556 ESP Fit Center 6259 is at -5.289020 3.153900 0.882556 ESP Fit Center 6260 is at -5.702318 3.113194 0.882556 ESP Fit Center 6261 is at -6.099734 2.992639 0.882556 ESP Fit Center 6262 is at -6.465994 2.796869 0.882556 ESP Fit Center 6263 is at -6.787023 2.533407 0.882556 ESP Fit Center 6264 is at -7.050486 2.212377 0.882556 ESP Fit Center 6265 is at -7.246256 1.846117 0.882556 ESP Fit Center 6266 is at -4.036097 2.794888 0.461161 ESP Fit Center 6267 is at -4.391724 3.000209 0.461161 ESP Fit Center 6268 is at -4.779781 3.134517 0.461161 ESP Fit Center 6269 is at -5.186243 3.192957 0.461161 ESP Fit Center 6270 is at -5.596420 3.173418 0.461161 ESP Fit Center 6271 is at -5.995487 3.076606 0.461161 ESP Fit Center 6272 is at -6.369020 2.906019 0.461161 ESP Fit Center 6273 is at -6.703520 2.667823 0.461161 ESP Fit Center 6274 is at -6.986895 2.370627 0.461161 ESP Fit Center 6275 is at -7.208905 2.025173 0.461161 ESP Fit Center 6276 is at -4.112047 2.796869 0.039766 ESP Fit Center 6277 is at -4.478307 2.992639 0.039766 ESP Fit Center 6278 is at -4.875722 3.113194 0.039766 ESP Fit Center 6279 is at -5.289020 3.153900 0.039766 ESP Fit Center 6280 is at -5.702318 3.113194 0.039766 ESP Fit Center 6281 is at -6.099734 2.992639 0.039766 ESP Fit Center 6282 is at -6.465994 2.796869 0.039766 ESP Fit Center 6283 is at -6.787023 2.533407 0.039766 ESP Fit Center 6284 is at -7.050486 2.212377 0.039766 ESP Fit Center 6285 is at -7.246256 1.846117 0.039766 ESP Fit Center 6286 is at -4.291230 2.763627 -0.365435 ESP Fit Center 6287 is at -4.672352 2.933313 -0.365435 ESP Fit Center 6288 is at -5.080425 3.020052 -0.365435 ESP Fit Center 6289 is at -5.497615 3.020052 -0.365435 ESP Fit Center 6290 is at -5.905688 2.933313 -0.365435 ESP Fit Center 6291 is at -6.286810 2.763627 -0.365435 ESP Fit Center 6292 is at -6.624324 2.518409 -0.365435 ESP Fit Center 6293 is at -6.903478 2.208376 -0.365435 ESP Fit Center 6294 is at -7.112073 1.847079 -0.365435 ESP Fit Center 6295 is at -4.577671 2.684497 -0.738871 ESP Fit Center 6296 is at -4.977153 2.804093 -0.738871 ESP Fit Center 6297 is at -5.393447 2.828340 -0.738871 ESP Fit Center 6298 is at -5.804112 2.755929 -0.738871 ESP Fit Center 6299 is at -6.187008 2.590763 -0.738871 ESP Fit Center 6300 is at -6.521493 2.341748 -0.738871 ESP Fit Center 6301 is at -6.789535 2.022308 -0.738871 ESP Fit Center 6302 is at -4.978272 2.530809 -1.066190 ESP Fit Center 6303 is at -5.393250 2.559194 -1.066190 ESP Fit Center 6304 is at -5.800499 2.474567 -1.066190 ESP Fit Center 6305 is at -6.169813 2.283203 -1.066190 ESP Fit Center 6306 is at -6.473803 1.999297 -1.066190 ESP Fit Center 6307 is at -5.080637 2.217205 -1.334814 ESP Fit Center 6308 is at -5.497404 2.217205 -1.334814 ESP Fit Center 6309 is at -5.889036 2.074662 -1.334814 ESP Fit Center 6310 is at -6.208298 1.806769 -1.334814 ESP Fit Center 6311 is at -5.289020 1.862000 -1.534419 ESP Fit Center 6312 is at -5.702318 1.751257 -1.534419 ESP Fit Center 6313 is at 6.136915 -2.869040 1.076492 ESP Fit Center 6314 is at 6.327914 -2.498553 1.076492 ESP Fit Center 6315 is at 6.432139 -2.878977 0.758874 ESP Fit Center 6316 is at 6.603367 -2.500176 0.758874 ESP Fit Center 6317 is at 6.665794 -2.892955 0.409028 ESP Fit Center 6318 is at 6.825747 -2.506795 0.409028 ESP Fit Center 6319 is at 6.851965 -2.883527 0.033472 ESP Fit Center 6320 is at 6.999389 -2.498074 0.033472 ESP Fit Center 6321 is at 6.975773 -2.878369 -0.360799 ESP Fit Center 6322 is at 7.115928 -2.493297 -0.360799 ESP Fit Center 6323 is at 7.169522 -2.508665 -0.766440 ESP Fit Center 6324 is at 7.256338 -2.100226 -0.766440 ESP Fit Center 6325 is at 7.169522 -2.508665 -1.175895 ESP Fit Center 6326 is at 7.256338 -2.100226 -1.175895 ESP Fit Center 6327 is at 7.229712 -1.683680 -1.581535 ESP Fit Center 6328 is at 6.975773 -2.878369 -1.581535 ESP Fit Center 6329 is at 7.115928 -2.493297 -1.581535 ESP Fit Center 6330 is at 7.201127 -2.092467 -1.581535 ESP Fit Center 6331 is at 7.119243 -1.683680 -1.975806 ESP Fit Center 6332 is at 7.089119 -1.272098 -1.975806 ESP Fit Center 6333 is at 5.398028 0.917938 -1.975806 ESP Fit Center 6334 is at 2.999935 -4.197658 -1.975806 ESP Fit Center 6335 is at 6.851965 -2.883527 -1.975806 ESP Fit Center 6336 is at 6.999389 -2.498074 -1.975806 ESP Fit Center 6337 is at 7.089119 -2.095263 -1.975806 ESP Fit Center 6338 is at 6.956115 -1.683680 -2.351362 ESP Fit Center 6339 is at 6.923321 -1.266993 -2.351362 ESP Fit Center 6340 is at 6.825747 -0.860566 -2.351362 ESP Fit Center 6341 is at 6.665794 -0.474406 -2.351362 ESP Fit Center 6342 is at 6.447402 -0.118023 -2.351362 ESP Fit Center 6343 is at 6.175949 0.199809 -2.351362 ESP Fit Center 6344 is at 5.858117 0.471262 -2.351362 ESP Fit Center 6345 is at 5.501734 0.689654 -2.351362 ESP Fit Center 6346 is at 5.115575 0.849607 -2.351362 ESP Fit Center 6347 is at 2.726802 -3.838623 -2.351362 ESP Fit Center 6348 is at 3.083185 -4.057015 -2.351362 ESP Fit Center 6349 is at 6.665794 -2.892955 -2.351362 ESP Fit Center 6350 is at 6.825747 -2.506795 -2.351362 ESP Fit Center 6351 is at 6.923321 -2.100368 -2.351362 ESP Fit Center 6352 is at 6.743369 -1.683680 -2.701208 ESP Fit Center 6353 is at 6.708115 -1.269475 -2.701208 ESP Fit Center 6354 is at 6.603367 -0.867185 -2.701208 ESP Fit Center 6355 is at 6.432139 -0.488384 -2.701208 ESP Fit Center 6356 is at 6.199355 -0.143970 -2.701208 ESP Fit Center 6357 is at 5.911714 0.156150 -2.701208 ESP Fit Center 6358 is at 5.577490 0.403341 -2.701208 ESP Fit Center 6359 is at 2.523011 -3.379560 -2.701208 ESP Fit Center 6360 is at 2.835068 -3.654205 -2.701208 ESP Fit Center 6361 is at 3.189051 -3.872161 -2.701208 ESP Fit Center 6362 is at 6.432139 -2.878977 -2.701208 ESP Fit Center 6363 is at 6.603367 -2.500176 -2.701208 ESP Fit Center 6364 is at 6.708115 -2.097886 -2.701208 ESP Fit Center 6365 is at 6.484968 -1.683680 -3.018827 ESP Fit Center 6366 is at 6.445346 -1.268746 -3.018827 ESP Fit Center 6367 is at 6.327914 -0.868808 -3.018827 ESP Fit Center 6368 is at 6.136915 -0.498321 -3.018827 ESP Fit Center 6369 is at 5.879252 -0.170677 -3.018827 ESP Fit Center 6370 is at 2.343681 -2.688346 -3.018827 ESP Fit Center 6371 is at 2.569032 -3.038999 -3.018827 ESP Fit Center 6372 is at 2.856672 -3.340667 -3.018827 ESP Fit Center 6373 is at 3.196206 -3.582448 -3.018827 ESP Fit Center 6374 is at 3.575361 -3.755602 -3.018827 ESP Fit Center 6375 is at 3.980433 -3.853872 -3.018827 ESP Fit Center 6376 is at 5.879252 -3.196684 -3.018827 ESP Fit Center 6377 is at 6.136915 -2.869040 -3.018827 ESP Fit Center 6378 is at 6.327914 -2.498553 -3.018827 ESP Fit Center 6379 is at 6.445346 -2.098615 -3.018827 ESP Fit Center 6380 is at 6.185724 -1.683680 -3.298301 ESP Fit Center 6381 is at 6.141460 -1.276685 -3.298301 ESP Fit Center 6382 is at 3.229985 -3.250714 -3.298301 ESP Fit Center 6383 is at 3.591691 -3.442478 -3.298301 ESP Fit Center 6384 is at 3.986164 -3.552003 -3.298301 ESP Fit Center 6385 is at 4.394959 -3.574168 -3.298301 ESP Fit Center 6386 is at 4.798961 -3.507935 -3.298301 ESP Fit Center 6387 is at 5.179281 -3.356402 -3.298301 ESP Fit Center 6388 is at 5.518133 -3.126654 -3.298301 ESP Fit Center 6389 is at 5.799674 -2.829435 -3.298301 ESP Fit Center 6390 is at 6.010739 -2.478641 -3.298301 ESP Fit Center 6391 is at 6.141460 -2.090676 -3.298301 ESP Fit Center 6392 is at 4.186087 -3.238799 -3.534426 ESP Fit Center 6393 is at 4.609597 -3.209830 -3.534426 ESP Fit Center 6394 is at 5.009587 -3.067673 -3.534426 ESP Fit Center 6395 is at 5.356391 -2.822872 -3.534426 ESP Fit Center 6396 is at 5.624288 -2.493583 -3.534426 ESP Fit Center 6397 is at 5.793409 -2.104227 -3.534426 ESP Fit Center 6398 is at 3.385209 -1.998902 4.035111 ESP Fit Center 6399 is at 3.802527 -1.998902 4.003837 ESP Fit Center 6400 is at 3.593868 -1.637494 4.003837 ESP Fit Center 6401 is at 3.176549 -1.637494 4.003837 ESP Fit Center 6402 is at 2.967890 -1.998902 4.003837 ESP Fit Center 6403 is at 3.176549 -2.360310 4.003837 ESP Fit Center 6404 is at 3.593868 -2.360310 4.003837 ESP Fit Center 6405 is at 4.210523 -1.998902 3.910715 ESP Fit Center 6406 is at 4.099952 -1.586245 3.910715 ESP Fit Center 6407 is at 3.797866 -1.284159 3.910715 ESP Fit Center 6408 is at 3.385209 -1.173588 3.910715 ESP Fit Center 6409 is at 2.972551 -1.284159 3.910715 ESP Fit Center 6410 is at 2.670465 -1.586245 3.910715 ESP Fit Center 6411 is at 2.559894 -1.998902 3.910715 ESP Fit Center 6412 is at 2.670465 -2.411559 3.910715 ESP Fit Center 6413 is at 2.972551 -2.713645 3.910715 ESP Fit Center 6414 is at 3.385209 -2.824216 3.910715 ESP Fit Center 6415 is at 3.797866 -2.713645 3.910715 ESP Fit Center 6416 is at 4.099952 -2.411559 3.910715 ESP Fit Center 6417 is at 4.600083 -1.998902 3.757824 ESP Fit Center 6418 is at 4.526817 -1.583390 3.757824 ESP Fit Center 6419 is at 4.315856 -1.217996 3.757824 ESP Fit Center 6420 is at 3.992646 -0.946790 3.757824 ESP Fit Center 6421 is at 3.596169 -0.802484 3.757824 ESP Fit Center 6422 is at 3.174248 -0.802484 3.757824 ESP Fit Center 6423 is at 2.777771 -0.946790 3.757824 ESP Fit Center 6424 is at 2.454561 -1.217996 3.757824 ESP Fit Center 6425 is at 2.243600 -1.583390 3.757824 ESP Fit Center 6426 is at 2.170334 -1.998902 3.757824 ESP Fit Center 6427 is at 2.243600 -2.414414 3.757824 ESP Fit Center 6428 is at 2.454561 -2.779808 3.757824 ESP Fit Center 6429 is at 2.777771 -3.051014 3.757824 ESP Fit Center 6430 is at 3.174248 -3.195320 3.757824 ESP Fit Center 6431 is at 3.596169 -3.195320 3.757824 ESP Fit Center 6432 is at 3.992646 -3.051014 3.757824 ESP Fit Center 6433 is at 4.315856 -2.779808 3.757824 ESP Fit Center 6434 is at 4.526817 -2.414414 3.757824 ESP Fit Center 6435 is at 4.962505 -1.998902 3.548580 ESP Fit Center 6436 is at 4.908760 -1.590668 3.548580 ESP Fit Center 6437 is at 4.751187 -1.210254 3.548580 ESP Fit Center 6438 is at 4.500525 -0.883585 3.548580 ESP Fit Center 6439 is at 4.173857 -0.632923 3.548580 ESP Fit Center 6440 is at 3.793443 -0.475351 3.548580 ESP Fit Center 6441 is at 3.385209 -0.421606 3.548580 ESP Fit Center 6442 is at 2.976974 -0.475351 3.548580 ESP Fit Center 6443 is at 2.596560 -0.632923 3.548580 ESP Fit Center 6444 is at 2.269892 -0.883585 3.548580 ESP Fit Center 6445 is at 2.019230 -1.210254 3.548580 ESP Fit Center 6446 is at 1.861657 -1.590668 3.548580 ESP Fit Center 6447 is at 1.807912 -1.998902 3.548580 ESP Fit Center 6448 is at 1.861657 -2.407136 3.548580 ESP Fit Center 6449 is at 2.019230 -2.787550 3.548580 ESP Fit Center 6450 is at 2.269892 -3.114219 3.548580 ESP Fit Center 6451 is at 2.596560 -3.364881 3.548580 ESP Fit Center 6452 is at 2.976974 -3.522453 3.548580 ESP Fit Center 6453 is at 3.385209 -3.576198 3.548580 ESP Fit Center 6454 is at 4.173857 -3.364881 3.548580 ESP Fit Center 6455 is at 4.500525 -3.114219 3.548580 ESP Fit Center 6456 is at 4.751187 -2.787550 3.548580 ESP Fit Center 6457 is at 4.908760 -2.407136 3.548580 ESP Fit Center 6458 is at 5.289692 -1.998902 3.287656 ESP Fit Center 6459 is at 5.245166 -1.589494 3.287656 ESP Fit Center 6460 is at 5.113671 -1.199230 3.287656 ESP Fit Center 6461 is at 4.901355 -0.846358 3.287656 ESP Fit Center 6462 is at 4.618145 -0.547377 3.287656 ESP Fit Center 6463 is at 4.277285 -0.316268 3.287656 ESP Fit Center 6464 is at 3.894712 -0.163837 3.287656 ESP Fit Center 6465 is at 3.488315 -0.097211 3.287656 ESP Fit Center 6466 is at 3.077097 -0.119507 3.287656 ESP Fit Center 6467 is at 2.680287 -0.229681 3.287656 ESP Fit Center 6468 is at 2.316437 -0.422582 3.287656 ESP Fit Center 6469 is at 2.002562 -0.689190 3.287656 ESP Fit Center 6470 is at 1.753338 -1.017038 3.287656 ESP Fit Center 6471 is at 1.580419 -1.390797 3.287656 ESP Fit Center 6472 is at 1.491889 -1.792991 3.287656 ESP Fit Center 6473 is at 1.491889 -2.204813 3.287656 ESP Fit Center 6474 is at 1.580419 -2.607007 3.287656 ESP Fit Center 6475 is at 1.753338 -2.980766 3.287656 ESP Fit Center 6476 is at 2.002562 -3.308614 3.287656 ESP Fit Center 6477 is at 2.316437 -3.575222 3.287656 ESP Fit Center 6478 is at 2.680287 -3.768123 3.287656 ESP Fit Center 6479 is at 5.113671 -2.798574 3.287656 ESP Fit Center 6480 is at 5.245166 -2.408310 3.287656 ESP Fit Center 6481 is at 5.574337 -1.998902 2.980883 ESP Fit Center 6482 is at 5.534776 -1.584607 2.980883 ESP Fit Center 6483 is at 5.417525 -1.185285 2.980883 ESP Fit Center 6484 is at 5.226820 -0.815370 2.980883 ESP Fit Center 6485 is at 4.969555 -0.488231 2.980883 ESP Fit Center 6486 is at 4.655027 -0.215691 2.980883 ESP Fit Center 6487 is at 1.951635 -0.344469 2.980883 ESP Fit Center 6488 is at 1.664438 -0.645673 2.980883 ESP Fit Center 6489 is at 1.439434 -0.995785 2.980883 ESP Fit Center 6490 is at 1.284755 -1.382153 2.980883 ESP Fit Center 6491 is at 1.205993 -1.790812 2.980883 ESP Fit Center 6492 is at 1.205993 -2.206992 2.980883 ESP Fit Center 6493 is at 1.284755 -2.615651 2.980883 ESP Fit Center 6494 is at 1.439434 -3.002019 2.980883 ESP Fit Center 6495 is at 1.664438 -3.352131 2.980883 ESP Fit Center 6496 is at 1.951635 -3.653335 2.980883 ESP Fit Center 6497 is at 2.290644 -3.894743 2.980883 ESP Fit Center 6498 is at 5.417525 -2.812519 2.980883 ESP Fit Center 6499 is at 5.534776 -2.413197 2.980883 ESP Fit Center 6500 is at 5.810080 -1.998902 2.635111 ESP Fit Center 6501 is at 5.775200 -1.589097 2.635111 ESP Fit Center 6502 is at 5.671565 -1.191081 2.635111 ESP Fit Center 6503 is at 5.502155 -0.816305 2.635111 ESP Fit Center 6504 is at 5.271845 -0.475549 2.635111 ESP Fit Center 6505 is at 1.038581 -1.387888 2.635111 ESP Fit Center 6506 is at 0.969073 -1.793259 2.635111 ESP Fit Center 6507 is at 0.969073 -2.204545 2.635111 ESP Fit Center 6508 is at 1.038581 -2.609916 2.635111 ESP Fit Center 6509 is at 1.175597 -2.997709 2.635111 ESP Fit Center 6510 is at 1.376179 -3.356769 2.635111 ESP Fit Center 6511 is at 1.634558 -3.676765 2.635111 ESP Fit Center 6512 is at 1.943300 -3.948491 2.635111 ESP Fit Center 6513 is at 5.671565 -2.806723 2.635111 ESP Fit Center 6514 is at 5.775200 -2.408707 2.635111 ESP Fit Center 6515 is at 5.991655 -1.998902 2.258066 ESP Fit Center 6516 is at 5.959565 -1.591164 2.258066 ESP Fit Center 6517 is at 5.864086 -1.193466 2.258066 ESP Fit Center 6518 is at 5.707569 -0.815600 2.258066 ESP Fit Center 6519 is at 5.493868 -0.466871 2.258066 ESP Fit Center 6520 is at 0.778762 -1.998902 2.258066 ESP Fit Center 6521 is at 0.810852 -2.406640 2.258066 ESP Fit Center 6522 is at 0.906331 -2.804338 2.258066 ESP Fit Center 6523 is at 1.062848 -3.182204 2.258066 ESP Fit Center 6524 is at 1.276549 -3.530933 2.258066 ESP Fit Center 6525 is at 1.542173 -3.841938 2.258066 ESP Fit Center 6526 is at 1.853178 -4.107562 2.258066 ESP Fit Center 6527 is at 5.959565 -2.406640 2.258066 ESP Fit Center 6528 is at 6.115007 -1.998902 1.858170 ESP Fit Center 6529 is at 6.083015 -1.582200 1.858170 ESP Fit Center 6530 is at 5.987788 -1.175266 1.858170 ESP Fit Center 6531 is at 5.831560 -0.787636 1.858170 ESP Fit Center 6532 is at 0.727217 -2.620896 1.858170 ESP Fit Center 6533 is at 0.853314 -3.019347 1.858170 ESP Fit Center 6534 is at 1.038757 -3.393880 1.858170 ESP Fit Center 6535 is at 1.279199 -3.735715 1.858170 ESP Fit Center 6536 is at 1.569004 -4.036842 1.858170 ESP Fit Center 6537 is at 6.083015 -2.415604 1.858170 ESP Fit Center 6538 is at 6.177379 -1.998902 1.444355 ESP Fit Center 6539 is at 0.869550 -3.210379 1.444355 ESP Fit Center 6540 is at 1.078209 -3.571788 1.444355 ESP Fit Center 6541 is at 1.338403 -3.898060 1.444355 ESP Fit Center 6542 is at 1.644319 -4.181909 1.444355 ESP Fit Center 6543 is at 6.146193 -2.415053 1.444355 ESP Fit Center 6544 is at 1.338403 -3.898060 1.025867 ESP Fit Center 6545 is at 1.644319 -4.181909 1.025867 ESP Fit Center 6546 is at 0.037116 2.166232 3.261211 ESP Fit Center 6547 is at 0.445616 2.166232 3.233269 ESP Fit Center 6548 is at 0.241366 2.520003 3.233269 ESP Fit Center 6549 is at -0.167134 2.520003 3.233269 ESP Fit Center 6550 is at -0.371384 2.166232 3.233269 ESP Fit Center 6551 is at -0.167134 1.812460 3.233269 ESP Fit Center 6552 is at 0.241366 1.812460 3.233269 ESP Fit Center 6553 is at 0.846506 2.166232 3.149963 ESP Fit Center 6554 is at 0.738069 2.570927 3.149963 ESP Fit Center 6555 is at 0.441811 2.867184 3.149963 ESP Fit Center 6556 is at 0.037116 2.975622 3.149963 ESP Fit Center 6557 is at -0.367579 2.867184 3.149963 ESP Fit Center 6558 is at -0.663836 2.570927 3.149963 ESP Fit Center 6559 is at -0.772274 2.166232 3.149963 ESP Fit Center 6560 is at -0.663836 1.761536 3.149963 ESP Fit Center 6561 is at -0.367579 1.465279 3.149963 ESP Fit Center 6562 is at 0.037116 1.356841 3.149963 ESP Fit Center 6563 is at 0.441811 1.465279 3.149963 ESP Fit Center 6564 is at 0.738069 1.761536 3.149963 ESP Fit Center 6565 is at 1.160240 2.575015 3.012845 ESP Fit Center 6566 is at 0.952695 2.934493 3.012845 ESP Fit Center 6567 is at 0.634718 3.201308 3.012845 ESP Fit Center 6568 is at 0.244661 3.343277 3.012845 ESP Fit Center 6569 is at -0.170429 3.343277 3.012845 ESP Fit Center 6570 is at -0.560485 3.201308 3.012845 ESP Fit Center 6571 is at -0.878463 2.934493 3.012845 ESP Fit Center 6572 is at -1.086008 2.575015 3.012845 ESP Fit Center 6573 is at -1.158087 2.166232 3.012845 ESP Fit Center 6574 is at -1.086008 1.757448 3.012845 ESP Fit Center 6575 is at -0.878463 1.397970 3.012845 ESP Fit Center 6576 is at -0.560485 1.131155 3.012845 ESP Fit Center 6577 is at -0.170429 0.989186 3.012845 ESP Fit Center 6578 is at 0.244661 0.989186 3.012845 ESP Fit Center 6579 is at 1.101047 3.305423 2.824469 ESP Fit Center 6580 is at 0.754243 3.550224 2.824469 ESP Fit Center 6581 is at 0.354254 3.692381 2.824469 ESP Fit Center 6582 is at -0.069257 3.721350 2.824469 ESP Fit Center 6583 is at -0.484878 3.634983 2.824469 ESP Fit Center 6584 is at -0.861785 3.439685 2.824469 ESP Fit Center 6585 is at -1.172025 3.149941 2.824469 ESP Fit Center 6586 is at -1.392589 2.787240 2.824469 ESP Fit Center 6587 is at -1.507117 2.378482 2.824469 ESP Fit Center 6588 is at -1.507117 1.953982 2.824469 ESP Fit Center 6589 is at -1.392589 1.545223 2.824469 ESP Fit Center 6590 is at -1.172025 1.182522 2.824469 ESP Fit Center 6591 is at -0.861785 0.892778 2.824469 ESP Fit Center 6592 is at -0.484878 0.697481 2.824469 ESP Fit Center 6593 is at -0.069257 0.611114 2.824469 ESP Fit Center 6594 is at 1.262789 3.609205 2.588345 ESP Fit Center 6595 is at -1.025359 3.733265 2.588345 ESP Fit Center 6596 is at -1.337385 3.468228 2.588345 ESP Fit Center 6597 is at -1.585141 3.142311 2.588345 ESP Fit Center 6598 is at -1.757041 2.770754 2.588345 ESP Fit Center 6599 is at -1.845049 2.370929 2.588345 ESP Fit Center 6600 is at -0.663653 0.407434 2.588345 ESP Fit Center 6601 is at -0.269180 0.297909 2.588345 ESP Fit Center 6602 is at -1.398671 3.823218 2.308870 ESP Fit Center 6603 is at -1.686311 3.521550 2.308870 ESP Fit Center 6604 is at -1.911663 3.170897 2.308870 ESP Fit Center 6605 is at -2.066580 2.783932 2.308870 ESP Fit Center 6606 is at -1.993486 3.538679 1.991252 ESP Fit Center 6607 is at -2.196223 3.175764 1.991252 ESP Fit Center 6608 is at -2.117827 3.731889 1.641406 ESP Fit Center 6609 is at 0.738069 2.570927 -2.627541 ESP Fit Center 6610 is at 0.241366 2.520003 -2.710847 ESP Fit Center 6611 is at 1.249411 1.408130 3.210845 ESP Fit Center 6612 is at 1.045161 1.761901 3.182903 ESP Fit Center 6613 is at 0.840911 1.408130 3.182903 ESP Fit Center 6614 is at 1.045161 1.054359 3.182903 ESP Fit Center 6615 is at 1.453661 1.054359 3.182903 ESP Fit Center 6616 is at 1.249411 2.217520 3.099597 ESP Fit Center 6617 is at 0.548458 1.003435 3.099597 ESP Fit Center 6618 is at 0.844716 0.707177 3.099597 ESP Fit Center 6619 is at 1.249411 0.598740 3.099597 ESP Fit Center 6620 is at 1.654106 0.707177 3.099597 ESP Fit Center 6621 is at 0.333832 0.639868 2.962479 ESP Fit Center 6622 is at 0.651809 0.373054 2.962479 ESP Fit Center 6623 is at 1.041866 0.231085 2.962479 ESP Fit Center 6624 is at 1.456956 0.231085 2.962479 ESP Fit Center 6625 is at 1.847012 0.373054 2.962479 ESP Fit Center 6626 is at 0.040269 0.424420 2.774104 ESP Fit Center 6627 is at 1.966538 2.792123 -2.352413 ESP Fit Center 6628 is at 2.444614 1.408130 -2.540788 ESP Fit Center 6629 is at 2.164990 2.176392 -2.540788 ESP Fit Center 6630 is at 1.847012 2.443206 -2.540788 ESP Fit Center 6631 is at 1.456956 2.585175 -2.540788 ESP Fit Center 6632 is at 1.041866 2.585175 -2.540788 ESP Fit Center 6633 is at 2.058801 1.408130 -2.677906 ESP Fit Center 6634 is at 1.950363 1.812825 -2.677906 ESP Fit Center 6635 is at 1.654106 2.109083 -2.677906 ESP Fit Center 6636 is at 1.249411 2.217520 -2.677906 ESP Fit Center 6637 is at 0.844716 2.109083 -2.677906 ESP Fit Center 6638 is at 1.657911 1.408130 -2.761212 ESP Fit Center 6639 is at 1.453661 1.761901 -2.761212 ESP Fit Center 6640 is at 1.045161 1.761901 -2.761212 ESP Fit Center 6641 is at 0.840911 1.408130 -2.761212 ESP Fit Center 6642 is at 1.249411 1.408130 -2.789155 ESP Fit Center 6643 is at 2.596308 1.831216 3.441213 ESP Fit Center 6644 is at 3.004808 1.831216 3.413271 ESP Fit Center 6645 is at 2.800558 2.184988 3.413271 ESP Fit Center 6646 is at 2.392058 2.184988 3.413271 ESP Fit Center 6647 is at 2.187808 1.831216 3.413271 ESP Fit Center 6648 is at 2.392058 1.477445 3.413271 ESP Fit Center 6649 is at 2.800558 1.477445 3.413271 ESP Fit Center 6650 is at 3.405698 1.831216 3.329965 ESP Fit Center 6651 is at 3.297260 2.235911 3.329965 ESP Fit Center 6652 is at 3.001003 2.532169 3.329965 ESP Fit Center 6653 is at 2.596308 2.640607 3.329965 ESP Fit Center 6654 is at 2.191613 2.532169 3.329965 ESP Fit Center 6655 is at 1.895355 2.235911 3.329965 ESP Fit Center 6656 is at 1.786917 1.831216 3.329965 ESP Fit Center 6657 is at 1.895355 1.426521 3.329965 ESP Fit Center 6658 is at 2.191613 1.130264 3.329965 ESP Fit Center 6659 is at 2.596308 1.021826 3.329965 ESP Fit Center 6660 is at 3.001003 1.130264 3.329965 ESP Fit Center 6661 is at 3.297260 1.426521 3.329965 ESP Fit Center 6662 is at 3.791511 1.831216 3.192847 ESP Fit Center 6663 is at 3.719432 2.240000 3.192847 ESP Fit Center 6664 is at 3.511887 2.599478 3.192847 ESP Fit Center 6665 is at 3.193909 2.866293 3.192847 ESP Fit Center 6666 is at 2.803853 3.008262 3.192847 ESP Fit Center 6667 is at 2.388763 3.008262 3.192847 ESP Fit Center 6668 is at 1.998706 2.866293 3.192847 ESP Fit Center 6669 is at 1.680729 2.599478 3.192847 ESP Fit Center 6670 is at 1.473184 2.240000 3.192847 ESP Fit Center 6671 is at 1.401105 1.831216 3.192847 ESP Fit Center 6672 is at 1.680729 1.062954 3.192847 ESP Fit Center 6673 is at 1.998706 0.796140 3.192847 ESP Fit Center 6674 is at 2.388763 0.654171 3.192847 ESP Fit Center 6675 is at 4.097257 2.251762 3.004472 ESP Fit Center 6676 is at 3.928136 2.641119 3.004472 ESP Fit Center 6677 is at 3.660239 2.970408 3.004472 ESP Fit Center 6678 is at 2.489935 3.386334 3.004472 ESP Fit Center 6679 is at 2.074314 3.299967 3.004472 ESP Fit Center 6680 is at 1.697406 3.104670 3.004472 ESP Fit Center 6681 is at 1.387166 2.814926 3.004472 ESP Fit Center 6682 is at 2.074314 0.362465 3.004472 ESP Fit Center 6683 is at 4.445308 2.238212 2.768347 ESP Fit Center 6684 is at 4.314588 2.626177 2.768347 ESP Fit Center 6685 is at 4.103522 2.976971 2.768347 ESP Fit Center 6686 is at 1.895539 3.590014 2.768347 ESP Fit Center 6687 is at 1.533833 3.398250 2.768347 ESP Fit Center 6688 is at 4.631762 2.646089 2.488873 ESP Fit Center 6689 is at 1.500054 3.729984 2.488873 ESP Fit Center 6690 is at 4.907215 2.647712 2.171254 ESP Fit Center 6691 is at 5.279621 3.025904 1.051581 ESP Fit Center 6692 is at 5.087239 3.387723 -0.169155 ESP Fit Center 6693 is at 4.953838 3.390944 -0.563425 ESP Fit Center 6694 is at 4.969642 3.040491 -0.938982 ESP Fit Center 6695 is at 4.751251 3.396874 -0.938982 ESP Fit Center 6696 is at 4.479797 3.714705 -0.938982 ESP Fit Center 6697 is at 4.735987 3.026513 -1.288828 ESP Fit Center 6698 is at 4.503203 3.370927 -1.288828 ESP Fit Center 6699 is at 4.215562 3.671046 -1.288828 ESP Fit Center 6700 is at 3.881338 3.918237 -1.288828 ESP Fit Center 6701 is at 3.510145 4.105388 -1.288828 ESP Fit Center 6702 is at 3.112664 4.227116 -1.288828 ESP Fit Center 6703 is at 2.700327 4.279918 -1.288828 ESP Fit Center 6704 is at 4.440763 3.016576 -1.606446 ESP Fit Center 6705 is at 4.183100 3.344220 -1.606446 ESP Fit Center 6706 is at 3.868087 3.617180 -1.606446 ESP Fit Center 6707 is at 3.507109 3.825592 -1.606446 ESP Fit Center 6708 is at 3.113211 3.961921 -1.606446 ESP Fit Center 6709 is at 2.700632 4.021241 -1.606446 ESP Fit Center 6710 is at 4.103522 2.976971 -1.885920 ESP Fit Center 6711 is at 3.821981 3.274190 -1.885920 ESP Fit Center 6712 is at 3.483129 3.503938 -1.885920 ESP Fit Center 6713 is at 3.102810 3.655471 -1.885920 ESP Fit Center 6714 is at 2.698807 3.721703 -1.885920 ESP Fit Center 6715 is at 2.290012 3.699539 -1.885920 ESP Fit Center 6716 is at 3.928136 2.641119 -2.122045 ESP Fit Center 6717 is at 3.660239 2.970408 -2.122045 ESP Fit Center 6718 is at 3.313435 3.215209 -2.122045 ESP Fit Center 6719 is at 2.913445 3.357365 -2.122045 ESP Fit Center 6720 is at 2.489935 3.386334 -2.122045 ESP Fit Center 6721 is at 2.074314 3.299967 -2.122045 ESP Fit Center 6722 is at 3.719432 2.240000 -2.310420 ESP Fit Center 6723 is at 3.511887 2.599478 -2.310420 ESP Fit Center 6724 is at 3.193909 2.866293 -2.310420 ESP Fit Center 6725 is at 2.803853 3.008262 -2.310420 ESP Fit Center 6726 is at 2.388763 3.008262 -2.310420 ESP Fit Center 6727 is at 1.998706 2.866293 -2.310420 ESP Fit Center 6728 is at 3.297260 2.235911 -2.447538 ESP Fit Center 6729 is at 3.001003 2.532169 -2.447538 ESP Fit Center 6730 is at 2.596308 2.640607 -2.447538 ESP Fit Center 6731 is at 2.191613 2.532169 -2.447538 ESP Fit Center 6732 is at 3.004808 1.831216 -2.530844 ESP Fit Center 6733 is at 2.800558 2.184988 -2.530844 ESP Fit Center 6734 is at 2.392058 2.184988 -2.530844 ESP Fit Center 6735 is at 2.596308 1.831216 -2.558787 ESP Fit Center 6736 is at 3.374271 0.819465 3.313966 ESP Fit Center 6737 is at 3.782771 0.819465 3.286024 ESP Fit Center 6738 is at 3.578521 1.173237 3.286024 ESP Fit Center 6739 is at 2.965771 0.819465 3.286024 ESP Fit Center 6740 is at 3.170021 0.465694 3.286024 ESP Fit Center 6741 is at 3.578521 0.465694 3.286024 ESP Fit Center 6742 is at 4.183661 0.819465 3.202718 ESP Fit Center 6743 is at 4.075223 1.224160 3.202718 ESP Fit Center 6744 is at 3.778966 1.520418 3.202718 ESP Fit Center 6745 is at 2.673318 0.414770 3.202718 ESP Fit Center 6746 is at 2.969575 0.118513 3.202718 ESP Fit Center 6747 is at 3.374271 0.010075 3.202718 ESP Fit Center 6748 is at 3.778966 0.118513 3.202718 ESP Fit Center 6749 is at 4.075223 0.414770 3.202718 ESP Fit Center 6750 is at 4.569474 0.819465 3.065600 ESP Fit Center 6751 is at 4.497394 1.228249 3.065600 ESP Fit Center 6752 is at 4.289849 1.587727 3.065600 ESP Fit Center 6753 is at 2.251147 0.410682 3.065600 ESP Fit Center 6754 is at 2.458692 0.051203 3.065600 ESP Fit Center 6755 is at 4.289849 0.051203 3.065600 ESP Fit Center 6756 is at 4.497394 0.410682 3.065600 ESP Fit Center 6757 is at 4.933022 0.819465 2.877224 ESP Fit Center 6758 is at 4.875220 1.240012 2.877224 ESP Fit Center 6759 is at 4.706098 1.629368 2.877224 ESP Fit Center 6760 is at 4.438202 1.958657 2.877224 ESP Fit Center 6761 is at 4.706098 0.009563 2.877224 ESP Fit Center 6762 is at 4.875220 0.398919 2.877224 ESP Fit Center 6763 is at 5.267534 0.819465 2.641100 ESP Fit Center 6764 is at 5.223271 1.226461 2.641100 ESP Fit Center 6765 is at 5.092550 1.614426 2.641100 ESP Fit Center 6766 is at 4.881485 1.965220 2.641100 ESP Fit Center 6767 is at 4.599944 2.262439 2.641100 ESP Fit Center 6768 is at 5.092550 0.024504 2.641100 ESP Fit Center 6769 is at 5.223271 0.412470 2.641100 ESP Fit Center 6770 is at 5.566778 0.819465 2.361626 ESP Fit Center 6771 is at 5.527157 1.234400 2.361626 ESP Fit Center 6772 is at 5.409725 1.634338 2.361626 ESP Fit Center 6773 is at 5.218726 2.004825 2.361626 ESP Fit Center 6774 is at 4.961063 2.332469 2.361626 ESP Fit Center 6775 is at 5.409725 0.004592 2.361626 ESP Fit Center 6776 is at 5.527157 0.404530 2.361626 ESP Fit Center 6777 is at 5.825180 0.819465 2.044007 ESP Fit Center 6778 is at 5.789926 1.233671 2.044007 ESP Fit Center 6779 is at 5.685178 1.635961 2.044007 ESP Fit Center 6780 is at 5.513949 2.014762 2.044007 ESP Fit Center 6781 is at 5.281166 2.359176 2.044007 ESP Fit Center 6782 is at 4.993525 2.659295 2.044007 ESP Fit Center 6783 is at 5.685178 0.002970 2.044007 ESP Fit Center 6784 is at 5.789926 0.405260 2.044007 ESP Fit Center 6785 is at 6.037926 0.819465 1.694161 ESP Fit Center 6786 is at 6.005132 1.236153 1.694161 ESP Fit Center 6787 is at 5.907558 1.642580 1.694161 ESP Fit Center 6788 is at 5.747605 2.028740 1.694161 ESP Fit Center 6789 is at 5.529213 2.385123 1.694161 ESP Fit Center 6790 is at 5.257760 2.702954 1.694161 ESP Fit Center 6791 is at 5.747605 -0.389809 1.694161 ESP Fit Center 6792 is at 5.907558 -0.003650 1.694161 ESP Fit Center 6793 is at 6.005132 0.402778 1.694161 ESP Fit Center 6794 is at 6.201053 0.819465 1.318605 ESP Fit Center 6795 is at 6.170929 1.231048 1.318605 ESP Fit Center 6796 is at 6.081199 1.633859 1.318605 ESP Fit Center 6797 is at 5.933776 2.019312 1.318605 ESP Fit Center 6798 is at 5.731801 2.379193 1.318605 ESP Fit Center 6799 is at 5.479580 2.705831 1.318605 ESP Fit Center 6800 is at 6.170929 0.407882 1.318605 ESP Fit Center 6801 is at 6.311523 0.819465 0.924334 ESP Fit Center 6802 is at 6.282938 1.228252 0.924334 ESP Fit Center 6803 is at 6.197739 1.629082 0.924334 ESP Fit Center 6804 is at 6.057584 2.014153 0.924334 ESP Fit Center 6805 is at 5.865202 2.375972 0.924334 ESP Fit Center 6806 is at 5.624336 2.707495 0.924334 ESP Fit Center 6807 is at 5.339676 3.002269 0.924334 ESP Fit Center 6808 is at 6.367277 0.819465 0.518693 ESP Fit Center 6809 is at 6.338149 1.236011 0.518693 ESP Fit Center 6810 is at 6.251333 1.644450 0.518693 ESP Fit Center 6811 is at 6.108518 2.036831 0.518693 ESP Fit Center 6812 is at 5.912484 2.405517 0.518693 ESP Fit Center 6813 is at 5.667046 2.743333 0.518693 ESP Fit Center 6814 is at 5.376983 3.043702 0.518693 ESP Fit Center 6815 is at 6.338149 1.236011 0.109239 ESP Fit Center 6816 is at 6.251333 1.644450 0.109239 ESP Fit Center 6817 is at 6.108518 2.036831 0.109239 ESP Fit Center 6818 is at 5.912484 2.405517 0.109239 ESP Fit Center 6819 is at 5.667046 2.743333 0.109239 ESP Fit Center 6820 is at 5.376983 3.043702 0.109239 ESP Fit Center 6821 is at 6.282938 1.228252 -0.296402 ESP Fit Center 6822 is at 6.197739 1.629082 -0.296402 ESP Fit Center 6823 is at 6.057584 2.014153 -0.296402 ESP Fit Center 6824 is at 5.865202 2.375972 -0.296402 ESP Fit Center 6825 is at 5.624336 2.707495 -0.296402 ESP Fit Center 6826 is at 5.339676 3.002269 -0.296402 ESP Fit Center 6827 is at 6.170929 1.231048 -0.690673 ESP Fit Center 6828 is at 6.081199 1.633859 -0.690673 ESP Fit Center 6829 is at 5.933776 2.019312 -0.690673 ESP Fit Center 6830 is at 5.731801 2.379193 -0.690673 ESP Fit Center 6831 is at 5.479580 2.705831 -0.690673 ESP Fit Center 6832 is at 5.182487 2.992264 -0.690673 ESP Fit Center 6833 is at 6.005132 1.236153 -1.066229 ESP Fit Center 6834 is at 5.907558 1.642580 -1.066229 ESP Fit Center 6835 is at 5.747605 2.028740 -1.066229 ESP Fit Center 6836 is at 5.529213 2.385123 -1.066229 ESP Fit Center 6837 is at 5.257760 2.702954 -1.066229 ESP Fit Center 6838 is at 4.939928 2.974408 -1.066229 ESP Fit Center 6839 is at 5.789926 1.233671 -1.416075 ESP Fit Center 6840 is at 5.685178 1.635961 -1.416075 ESP Fit Center 6841 is at 5.513949 2.014762 -1.416075 ESP Fit Center 6842 is at 5.281166 2.359176 -1.416075 ESP Fit Center 6843 is at 4.993525 2.659295 -1.416075 ESP Fit Center 6844 is at 5.527157 1.234400 -1.733693 ESP Fit Center 6845 is at 5.409725 1.634338 -1.733693 ESP Fit Center 6846 is at 5.218726 2.004825 -1.733693 ESP Fit Center 6847 is at 4.961063 2.332469 -1.733693 ESP Fit Center 6848 is at 4.646050 2.605429 -1.733693 ESP Fit Center 6849 is at 5.223271 1.226461 -2.013168 ESP Fit Center 6850 is at 5.092550 1.614426 -2.013168 ESP Fit Center 6851 is at 4.881485 1.965220 -2.013168 ESP Fit Center 6852 is at 4.599944 2.262439 -2.013168 ESP Fit Center 6853 is at 4.261091 2.492187 -2.013168 ESP Fit Center 6854 is at 4.875220 1.240012 -2.249292 ESP Fit Center 6855 is at 4.706098 1.629368 -2.249292 ESP Fit Center 6856 is at 4.438202 1.958657 -2.249292 ESP Fit Center 6857 is at 4.091398 2.203458 -2.249292 ESP Fit Center 6858 is at 4.497394 1.228249 -2.437668 ESP Fit Center 6859 is at 4.289849 1.587727 -2.437668 ESP Fit Center 6860 is at 3.971872 1.854542 -2.437668 ESP Fit Center 6861 is at 3.581815 1.996511 -2.437668 ESP Fit Center 6862 is at 4.075223 1.224160 -2.574786 ESP Fit Center 6863 is at 3.778966 1.520418 -2.574786 ESP Fit Center 6864 is at 3.374271 1.628856 -2.574786 ESP Fit Center 6865 is at 2.969575 1.520418 -2.574786 ESP Fit Center 6866 is at 3.578521 1.173237 -2.658092 ESP Fit Center 6867 is at 3.170021 1.173237 -2.658092 ESP Fit Center 6868 is at 1.880992 0.147533 2.892776 ESP Fit Center 6869 is at 1.772555 -0.257162 2.892776 ESP Fit Center 6870 is at 2.475572 1.297956 -2.559235 ESP Fit Center 6871 is at 3.179547 0.777915 -2.747610 ESP Fit Center 6872 is at 2.789490 0.919884 -2.747610 ESP Fit Center 6873 is at 2.374400 0.919884 -2.747610 ESP Fit Center 6874 is at 2.581945 0.552229 -2.884728 ESP Fit Center 6875 is at 2.377695 0.096610 -2.968034 ESP Fit Center 6876 is at 1.270247 0.141605 2.937499 ESP Fit Center 6877 is at 1.678747 0.141605 2.909556 ESP Fit Center 6878 is at 0.861747 0.141605 2.909556 ESP Fit Center 6879 is at 1.065997 -0.212166 2.909556 ESP Fit Center 6880 is at 1.474497 -0.212166 2.909556 ESP Fit Center 6881 is at 0.460856 0.141605 2.826250 ESP Fit Center 6882 is at 0.569294 -0.263090 2.826250 ESP Fit Center 6883 is at 0.865551 -0.559348 2.826250 ESP Fit Center 6884 is at 1.270247 -0.667785 2.826250 ESP Fit Center 6885 is at 0.075043 0.141605 2.689132 ESP Fit Center 6886 is at 0.147123 -0.267179 2.689132 ESP Fit Center 6887 is at 0.354668 -0.626657 2.689132 ESP Fit Center 6888 is at 0.672645 -0.893471 2.689132 ESP Fit Center 6889 is at 1.062702 -1.035440 2.689132 ESP Fit Center 6890 is at 0.748252 -1.327146 2.500757 ESP Fit Center 6891 is at 2.334178 1.280797 -2.625760 ESP Fit Center 6892 is at 2.185825 0.909867 -2.814135 ESP Fit Center 6893 is at 1.867848 1.176681 -2.814135 ESP Fit Center 6894 is at 1.477792 1.318651 -2.814135 ESP Fit Center 6895 is at 1.062702 1.318651 -2.814135 ESP Fit Center 6896 is at 0.672645 1.176681 -2.814135 ESP Fit Center 6897 is at 2.079637 0.141605 -2.951253 ESP Fit Center 6898 is at 1.971199 0.546300 -2.951253 ESP Fit Center 6899 is at 1.674942 0.842558 -2.951253 ESP Fit Center 6900 is at 1.270247 0.950995 -2.951253 ESP Fit Center 6901 is at 0.865551 0.842558 -2.951253 ESP Fit Center 6902 is at 1.674942 -0.559348 -2.951253 ESP Fit Center 6903 is at 1.971199 -0.263090 -2.951253 ESP Fit Center 6904 is at 1.678747 0.141605 -3.034559 ESP Fit Center 6905 is at 1.474497 0.495376 -3.034559 ESP Fit Center 6906 is at 1.065997 0.495376 -3.034559 ESP Fit Center 6907 is at 1.474497 -0.212166 -3.034559 ESP Fit Center 6908 is at 1.270247 0.141605 -3.062501 ESP Fit Center 6909 is at 0.148998 -0.599238 2.635806 ESP Fit Center 6910 is at -0.055252 -0.245467 2.607863 ESP Fit Center 6911 is at -0.259502 -0.599238 2.607863 ESP Fit Center 6912 is at -0.055252 -0.953009 2.607863 ESP Fit Center 6913 is at 0.353248 -0.953009 2.607863 ESP Fit Center 6914 is at -0.255697 0.101714 2.524557 ESP Fit Center 6915 is at -0.551954 -0.194543 2.524557 ESP Fit Center 6916 is at -0.660392 -0.599238 2.524557 ESP Fit Center 6917 is at -0.551954 -1.003933 2.524557 ESP Fit Center 6918 is at -0.255697 -1.300191 2.524557 ESP Fit Center 6919 is at 0.148998 -1.408628 2.524557 ESP Fit Center 6920 is at 0.553693 -1.300191 2.524557 ESP Fit Center 6921 is at -0.974125 -1.008022 2.387439 ESP Fit Center 6922 is at -0.766580 -1.367500 2.387439 ESP Fit Center 6923 is at -0.448603 -1.634315 2.387439 ESP Fit Center 6924 is at -0.058547 -1.776284 2.387439 ESP Fit Center 6925 is at 0.356543 -1.776284 2.387439 ESP Fit Center 6926 is at 0.746600 -1.634315 2.387439 ESP Fit Center 6927 is at -1.060143 -1.582948 2.199064 ESP Fit Center 6928 is at -0.749903 -1.872691 2.199064 ESP Fit Center 6929 is at -0.372996 -2.067989 2.199064 ESP Fit Center 6930 is at 0.042625 -2.154356 2.199064 ESP Fit Center 6931 is at 0.466136 -2.125387 2.199064 ESP Fit Center 6932 is at -1.225503 -1.901235 1.962939 ESP Fit Center 6933 is at -0.913477 -2.166272 1.962939 ESP Fit Center 6934 is at -0.551771 -2.358036 1.962939 ESP Fit Center 6935 is at -0.157298 -2.467561 1.962939 ESP Fit Center 6936 is at 0.251498 -2.489725 1.962939 ESP Fit Center 6937 is at 0.655500 -2.423492 1.962939 ESP Fit Center 6938 is at -0.947256 -2.498006 1.683465 ESP Fit Center 6939 is at -0.568101 -2.671160 1.683465 ESP Fit Center 6940 is at -0.163028 -2.769429 1.683465 ESP Fit Center 6941 is at 0.253322 -2.789263 1.683465 ESP Fit Center 6942 is at 0.665902 -2.729943 1.683465 ESP Fit Center 6943 is at -0.954410 -2.787719 1.365847 ESP Fit Center 6944 is at -0.568684 -2.942716 1.365847 ESP Fit Center 6945 is at -0.162311 -3.030296 1.365847 ESP Fit Center 6946 is at 0.253018 -3.047939 1.365847 ESP Fit Center 6947 is at 0.665354 -2.995138 1.365847 ESP Fit Center 6948 is at -0.674117 -3.132525 1.016001 ESP Fit Center 6949 is at -0.267689 -3.230100 1.016001 ESP Fit Center 6950 is at 0.148998 -3.262894 1.016001 ESP Fit Center 6951 is at 0.565686 -3.230100 1.016001 ESP Fit Center 6952 is at -0.763714 -3.274618 0.640444 ESP Fit Center 6953 is at -0.364450 -3.378999 0.640444 ESP Fit Center 6954 is at 0.045759 -3.424135 0.640444 ESP Fit Center 6955 is at -0.561587 -3.449241 0.246174 ESP Fit Center 6956 is at -0.158028 -3.520400 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ESP Fit Center 6993 is at 0.746600 -1.634315 -3.115828 ESP Fit Center 6994 is at 1.064577 -1.367500 -3.115828 ESP Fit Center 6995 is at 1.272122 -1.008022 -3.115828 ESP Fit Center 6996 is at 0.958389 -0.599238 -3.252946 ESP Fit Center 6997 is at 0.849951 -0.194543 -3.252946 ESP Fit Center 6998 is at 0.553693 0.101714 -3.252946 ESP Fit Center 6999 is at 0.148998 0.210152 -3.252946 ESP Fit Center 7000 is at -0.255697 -1.300191 -3.252946 ESP Fit Center 7001 is at 0.148998 -1.408628 -3.252946 ESP Fit Center 7002 is at 0.553693 -1.300191 -3.252946 ESP Fit Center 7003 is at 0.849951 -1.003933 -3.252946 ESP Fit Center 7004 is at 0.557498 -0.599238 -3.336252 ESP Fit Center 7005 is at 0.353248 -0.245467 -3.336252 ESP Fit Center 7006 is at -0.055252 -0.245467 -3.336252 ESP Fit Center 7007 is at -0.259502 -0.599238 -3.336252 ESP Fit Center 7008 is at -0.055252 -0.953009 -3.336252 ESP Fit Center 7009 is at 0.353248 -0.953009 -3.336252 ESP Fit Center 7010 is at 0.148998 -0.599238 -3.364194 ESP Fit Center 7011 is at -0.975622 -0.003844 2.530491 ESP Fit Center 7012 is at -0.567122 -0.003844 2.502548 ESP Fit Center 7013 is at -1.384122 -0.003844 2.502548 ESP Fit Center 7014 is at -1.179872 -0.357616 2.502548 ESP Fit Center 7015 is at -0.771372 -0.357616 2.502548 ESP Fit Center 7016 is at -1.785012 -0.003844 2.419242 ESP Fit Center 7017 is at -1.676575 -0.408539 2.419242 ESP Fit Center 7018 is at -1.380317 -0.704797 2.419242 ESP Fit Center 7019 is at -0.975622 -0.813235 2.419242 ESP Fit Center 7020 is at -1.573224 -1.038921 2.282125 ESP Fit Center 7021 is at -1.183167 -1.180890 2.282125 ESP Fit Center 7022 is at -1.497616 -1.472595 2.093749 ESP Fit Center 7023 is at 0.531592 1.141910 -2.796643 ESP Fit Center 7024 is at 0.356206 0.806058 -3.032768 ESP Fit Center 7025 is at 0.088309 1.135348 -3.032768 ESP Fit Center 7026 is at 0.147502 0.404939 -3.221143 ESP Fit Center 7027 is at -0.060043 0.764418 -3.221143 ESP Fit Center 7028 is at -0.378020 1.031232 -3.221143 ESP Fit Center 7029 is 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1.425264 2.499732 ESP Fit Center 7048 is at -2.217228 1.016480 2.499732 ESP Fit Center 7049 is at -2.009683 0.657002 2.499732 ESP Fit Center 7050 is at -1.691705 0.390188 2.499732 ESP Fit Center 7051 is at -2.303245 2.408973 2.311356 ESP Fit Center 7052 is at -2.523809 2.046272 2.311356 ESP Fit Center 7053 is at -2.638337 1.637514 2.311356 ESP Fit Center 7054 is at -2.638337 1.213014 2.311356 ESP Fit Center 7055 is at -2.468605 2.727260 2.075232 ESP Fit Center 7056 is at -2.716361 2.401343 2.075232 ESP Fit Center 7057 is at -2.888261 2.029786 2.075232 ESP Fit Center 7058 is at -2.976269 1.629962 2.075232 ESP Fit Center 7059 is at -2.529891 3.082251 1.795757 ESP Fit Center 7060 is at -2.817531 2.780582 1.795757 ESP Fit Center 7061 is at -3.042883 2.429929 1.795757 ESP Fit Center 7062 is at -3.197800 2.042965 1.795757 ESP Fit Center 7063 is at -2.551496 3.395788 1.478139 ESP Fit Center 7064 is at -2.863553 3.121144 1.478139 ESP Fit Center 7065 is at -3.124706 2.797712 1.478139 ESP Fit Center 7066 is at -3.327443 2.434797 1.478139 ESP Fit Center 7067 is at -1.811203 3.497186 -2.299562 ESP Fit Center 7068 is at -1.400400 3.293587 -2.579036 ESP Fit Center 7069 is at -1.794873 3.184062 -2.579036 ESP Fit Center 7070 is at -2.156579 2.992298 -2.579036 ESP Fit Center 7071 is at 0.464648 1.425264 -2.815161 ESP Fit Center 7072 is at 0.406845 1.845810 -2.815161 ESP Fit Center 7073 is at 0.237724 2.235166 -2.815161 ESP Fit Center 7074 is at -0.030173 2.564456 -2.815161 ESP Fit Center 7075 is at -0.376977 2.809257 -2.815161 ESP Fit Center 7076 is at -0.776966 2.951413 -2.815161 ESP Fit Center 7077 is at -1.200477 2.980382 -2.815161 ESP Fit Center 7078 is at -1.616098 2.894015 -2.815161 ESP Fit Center 7079 is at -1.993005 2.698717 -2.815161 ESP Fit Center 7080 is at -2.303245 2.408973 -2.815161 ESP Fit Center 7081 is at -2.523809 2.046272 -2.815161 ESP Fit Center 7082 is at 0.101099 1.425264 -3.003536 ESP Fit Center 7083 is at 0.029020 1.834048 -3.003536 ESP Fit Center 7084 is 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-1.094104 1.425264 -3.251902 ESP Fit Center 7103 is at 0.688900 -3.252528 1.069778 ESP Fit Center 7104 is at 0.963290 -3.579533 1.069778 ESP Fit Center 7105 is at 0.647901 -3.596104 0.727087 ESP Fit Center 7106 is at 0.952711 -3.885848 0.727087 ESP Fit Center 7107 is at 1.309608 -4.108304 0.727087 ESP Fit Center 7108 is at 1.703978 -4.254362 0.727087 ESP Fit Center 7109 is at 0.452194 -3.636363 0.347936 ESP Fit Center 7110 is at 0.748067 -3.946666 0.347936 ESP Fit Center 7111 is at 1.097319 -4.195366 0.347936 ESP Fit Center 7112 is at 1.487326 -4.373477 0.347936 ESP Fit Center 7113 is at 1.903993 -4.474559 0.347936 ESP Fit Center 7114 is at 0.312807 -3.631505 -0.056157 ESP Fit Center 7115 is at 0.591597 -3.950606 -0.056157 ESP Fit Center 7116 is at 0.922884 -4.214798 -0.056157 ESP Fit Center 7117 is at 1.296020 -4.415591 -0.056157 ESP Fit Center 7118 is at 1.699013 -4.546532 -0.056157 ESP Fit Center 7119 is at 2.118910 -4.603411 -0.056157 ESP Fit Center 7120 is at 0.386443 -3.784942 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ESP Fit Center 7139 is at 1.903993 -4.474559 -1.293761 ESP Fit Center 7140 is at 2.332260 -4.494960 -1.293761 ESP Fit Center 7141 is at 2.756648 -4.433942 -1.293761 ESP Fit Center 7142 is at 0.647901 -3.596104 -1.672913 ESP Fit Center 7143 is at 0.952711 -3.885848 -1.672913 ESP Fit Center 7144 is at 1.309608 -4.108304 -1.672913 ESP Fit Center 7145 is at 1.703978 -4.254362 -1.672913 ESP Fit Center 7146 is at 2.119678 -4.318045 -1.672913 ESP Fit Center 7147 is at 2.539687 -4.296745 -1.672913 ESP Fit Center 7148 is at 0.688900 -3.252528 -2.015603 ESP Fit Center 7149 is at 0.963290 -3.579533 -2.015603 ESP Fit Center 7150 is at 1.305697 -3.834445 -2.015603 ESP Fit Center 7151 is at 1.697660 -4.003522 -2.015603 ESP Fit Center 7152 is at 2.118050 -4.077648 -2.015603 ESP Fit Center 7153 is at 2.544203 -4.052828 -2.015603 ESP Fit Center 7154 is at 0.809977 -2.856861 -2.311419 ESP Fit Center 7155 is at 1.028268 -3.215825 -2.311419 ESP Fit Center 7156 is at 1.335311 -3.502583 -2.311419 ESP Fit Center 7157 is at 1.708334 -3.695869 -2.311419 ESP Fit Center 7158 is at 2.119673 -3.781346 -2.311419 ESP Fit Center 7159 is at 2.538819 -3.752675 -2.311419 ESP Fit Center 7160 is at 1.097319 -2.652676 -2.551374 ESP Fit Center 7161 is at 1.305697 -3.013597 -2.551374 ESP Fit Center 7162 is at 1.624950 -3.281482 -2.551374 ESP Fit Center 7163 is at 2.016572 -3.424021 -2.551374 ESP Fit Center 7164 is at 1.404102 -2.242252 -2.728175 ESP Fit Center 7165 is at 1.514074 -2.652676 -2.728175 ESP Fit Center 7166 is at 1.814526 -2.953128 -2.728175 ESP Fit Center 7167 is at 2.224950 -3.063100 -2.728175 ESP Fit Center 7168 is at 1.808194 -2.242252 -2.836451 ESP Fit Center 7169 is at 2.016572 -2.603173 -2.836451 ESP Fit Center 7170 is at 5.743906 -4.201276 0.541664 ESP Fit Center 7171 is at 6.054404 -3.908337 0.541664 ESP Fit Center 7172 is at 6.288976 -3.551688 0.541664 ESP Fit Center 7173 is at 6.434976 -3.150556 0.541664 ESP Fit Center 7174 is at 4.960763 -4.781060 0.198974 ESP Fit Center 7175 is at 5.367887 -4.675649 0.198974 ESP Fit Center 7176 is at 5.745457 -4.490441 0.198974 ESP Fit Center 7177 is at 6.078017 -4.233021 0.198974 ESP Fit Center 7178 is at 6.351951 -3.913926 0.198974 ESP Fit Center 7179 is at 6.556044 -3.546221 0.198974 ESP Fit Center 7180 is at 6.681941 -3.144958 0.198974 ESP Fit Center 7181 is at 4.325069 -4.958874 -0.180178 ESP Fit Center 7182 is at 4.753336 -4.979275 -0.180178 ESP Fit Center 7183 is at 5.177725 -4.918257 -0.180178 ESP Fit Center 7184 is at 5.582896 -4.778026 -0.180178 ESP Fit Center 7185 is at 5.954207 -4.563650 -0.180178 ESP Fit Center 7186 is at 6.278236 -4.282877 -0.180178 ESP Fit Center 7187 is at 6.543274 -3.945854 -0.180178 ESP Fit Center 7188 is at 6.739740 -3.564764 -0.180178 ESP Fit Center 7189 is at 6.860533 -3.153379 -0.180178 ESP Fit Center 7190 is at 3.343960 -4.699113 -0.584271 ESP Fit Center 7191 is at 3.717097 -4.899907 -0.584271 ESP Fit Center 7192 is at 4.120090 -5.030847 -0.584271 ESP Fit Center 7193 is at 4.539987 -5.087726 -0.584271 ESP Fit Center 7194 is at 4.963292 -5.068715 -0.584271 ESP Fit Center 7195 is at 5.376400 -4.974426 -0.584271 ESP Fit Center 7196 is at 5.766033 -4.807889 -0.584271 ESP Fit Center 7197 is at 6.119669 -4.574456 -0.584271 ESP Fit Center 7198 is at 6.425940 -4.281631 -0.584271 ESP Fit Center 7199 is at 6.675003 -3.938825 -0.584271 ESP Fit Center 7200 is at 6.858854 -3.557055 -0.584271 ESP Fit Center 7201 is at 6.971582 -3.148593 -0.584271 ESP Fit Center 7202 is at 3.103336 -4.565074 -1.001026 ESP Fit Center 7203 is at 3.446026 -4.805028 -1.001026 ESP Fit Center 7204 is at 3.825178 -4.981830 -1.001026 ESP Fit Center 7205 is at 4.229271 -5.090106 -1.001026 ESP Fit Center 7206 is at 4.646026 -5.126567 -1.001026 ESP Fit Center 7207 is at 5.062782 -5.090106 -1.001026 ESP Fit Center 7208 is at 5.466875 -4.981830 -1.001026 ESP Fit Center 7209 is at 5.846026 -4.805028 -1.001026 ESP Fit Center 7210 is at 6.188717 -4.565074 -1.001026 ESP Fit Center 7211 is at 6.484533 -4.269258 -1.001026 ESP Fit Center 7212 is at 6.724487 -3.926567 -1.001026 ESP Fit Center 7213 is at 6.901289 -3.547416 -1.001026 ESP Fit Center 7214 is at 7.009565 -3.143323 -1.001026 ESP Fit Center 7215 is at 3.012673 -4.434921 -1.417782 ESP Fit Center 7216 is at 3.343960 -4.699113 -1.417782 ESP Fit Center 7217 is at 3.717097 -4.899907 -1.417782 ESP Fit Center 7218 is at 4.120090 -5.030847 -1.417782 ESP Fit Center 7219 is at 4.539987 -5.087726 -1.417782 ESP Fit Center 7220 is at 4.963292 -5.068715 -1.417782 ESP Fit Center 7221 is at 5.376400 -4.974426 -1.417782 ESP Fit Center 7222 is at 5.766033 -4.807889 -1.417782 ESP Fit Center 7223 is at 6.119669 -4.574456 -1.417782 ESP Fit Center 7224 is at 6.425940 -4.281631 -1.417782 ESP Fit Center 7225 is at 6.675003 -3.938825 -1.417782 ESP Fit Center 7226 is at 6.858854 -3.557055 -1.417782 ESP Fit Center 7227 is at 6.971582 -3.148593 -1.417782 ESP Fit Center 7228 is at 3.169144 -4.430981 -1.821875 ESP Fit Center 7229 is at 3.518395 -4.679682 -1.821875 ESP Fit Center 7230 is at 3.908402 -4.857792 -1.821875 ESP Fit Center 7231 is at 4.325069 -4.958874 -1.821875 ESP Fit Center 7232 is at 4.753336 -4.979275 -1.821875 ESP Fit Center 7233 is at 5.177725 -4.918257 -1.821875 ESP Fit Center 7234 is at 5.582896 -4.778026 -1.821875 ESP Fit Center 7235 is at 5.954207 -4.563650 -1.821875 ESP Fit Center 7236 is at 6.278236 -4.282877 -1.821875 ESP Fit Center 7237 is at 6.543274 -3.945854 -1.821875 ESP Fit Center 7238 is at 6.739740 -3.564764 -1.821875 ESP Fit Center 7239 is at 6.860533 -3.153379 -1.821875 ESP Fit Center 7240 is at 3.373788 -4.370164 -2.201026 ESP Fit Center 7241 is at 3.730684 -4.592619 -2.201026 ESP Fit Center 7242 is at 4.125055 -4.738678 -2.201026 ESP Fit Center 7243 is at 4.540754 -4.802361 -2.201026 ESP Fit Center 7244 is at 4.960763 -4.781060 -2.201026 ESP Fit Center 7245 is at 5.367887 -4.675649 -2.201026 ESP Fit Center 7246 is at 5.745457 -4.490441 -2.201026 ESP Fit Center 7247 is at 6.078017 -4.233021 -2.201026 ESP Fit Center 7248 is at 6.351951 -3.913926 -2.201026 ESP Fit Center 7249 is at 6.556044 -3.546221 -2.201026 ESP Fit Center 7250 is at 6.681941 -3.144958 -2.201026 ESP Fit Center 7251 is at 3.726773 -4.318761 -2.543717 ESP Fit Center 7252 is at 4.118737 -4.487837 -2.543717 ESP Fit Center 7253 is at 4.539127 -4.561964 -2.543717 ESP Fit Center 7254 is at 4.965280 -4.537143 -2.543717 ESP Fit Center 7255 is at 5.374222 -4.414714 -2.543717 ESP Fit Center 7256 is at 5.743906 -4.201276 -2.543717 ESP Fit Center 7257 is at 6.054404 -3.908337 -2.543717 ESP Fit Center 7258 is at 6.288976 -3.551688 -2.543717 ESP Fit Center 7259 is at 6.434976 -3.150556 -2.543717 ESP Fit Center 7260 is at 3.756387 -3.986899 -2.839533 ESP Fit Center 7261 is at 4.129411 -4.180184 -2.839533 ESP Fit Center 7262 is at 4.540749 -4.265661 -2.839533 ESP Fit Center 7263 is at 4.959896 -4.236991 -2.839533 ESP Fit Center 7264 is at 5.355764 -4.096299 -2.839533 ESP Fit Center 7265 is at 5.698994 -3.854021 -2.839533 ESP Fit Center 7266 is at 5.964131 -3.528124 -2.839533 ESP Fit Center 7267 is at 6.131509 -3.142780 -2.839533 ESP Fit Center 7268 is at 4.437649 -3.908337 -3.079487 ESP Fit Center 7269 is at 4.854404 -3.908337 -3.079487 ESP Fit Center 7270 is at 5.246026 -3.765798 -3.079487 ESP Fit Center 7271 is at 5.565280 -3.497913 -3.079487 ESP Fit Center 7272 is at 5.362865 0.486499 -2.813225 ESP Fit Center 7273 is at 4.991554 0.700876 -2.813225 ESP Fit Center 7274 is at 4.586383 0.841107 -2.813225 ESP Fit Center 7275 is at 4.161994 0.902125 -2.813225 ESP Fit Center 7276 is at 3.733727 0.881724 -2.813225 ESP Fit Center 7277 is at 3.317060 0.780642 -2.813225 ESP Fit Center 7278 is at 1.809634 -1.136207 -2.813225 ESP Fit Center 7279 is at 5.964702 -0.530930 -3.192377 ESP Fit Center 7280 is at 5.760609 -0.163224 -3.192377 ESP Fit Center 7281 is at 5.486675 0.155871 -3.192377 ESP Fit Center 7282 is at 5.154115 0.413291 -3.192377 ESP Fit Center 7283 is at 4.776545 0.598498 -3.192377 ESP Fit Center 7284 is at 4.369421 0.703910 -3.192377 ESP Fit Center 7285 is at 3.949412 0.725210 -3.192377 ESP Fit Center 7286 is at 3.533713 0.661528 -3.192377 ESP Fit Center 7287 is at 3.139342 0.515469 -3.192377 ESP Fit Center 7288 is at 2.782446 0.293014 -3.192377 ESP Fit Center 7289 is at 2.477635 0.003269 -3.192377 ESP Fit Center 7290 is at 2.237389 -0.341902 -3.192377 ESP Fit Center 7291 is at 2.071543 -0.728368 -3.192377 ESP Fit Center 7292 is at 1.986887 -1.140309 -3.192377 ESP Fit Center 7293 is at 1.986887 -1.560857 -3.192377 ESP Fit Center 7294 is at 2.071543 -1.972798 -3.192377 ESP Fit Center 7295 is at 2.237389 -2.359264 -3.192377 ESP Fit Center 7296 is at 2.477635 -2.704435 -3.192377 ESP Fit Center 7297 is at 5.893191 -1.350583 -3.535067 ESP Fit Center 7298 is at 5.843634 -0.926594 -3.535067 ESP Fit Center 7299 is at 5.697634 -0.525463 -3.535067 ESP Fit Center 7300 is at 5.463062 -0.168814 -3.535067 ESP Fit Center 7301 is at 5.152564 0.124126 -3.535067 ESP Fit Center 7302 is at 4.782880 0.337563 -3.535067 ESP Fit Center 7303 is at 4.373938 0.459993 -3.535067 ESP Fit Center 7304 is at 3.947785 0.484813 -3.535067 ESP Fit Center 7305 is at 3.527395 0.410687 -3.535067 ESP Fit Center 7306 is at 3.135431 0.241611 -3.535067 ESP Fit Center 7307 is at 2.793024 -0.013302 -3.535067 ESP Fit Center 7308 is at 2.518634 -0.340307 -3.535067 ESP Fit Center 7309 is at 2.327053 -0.721777 -3.535067 ESP Fit Center 7310 is at 2.228609 -1.137145 -3.535067 ESP Fit Center 7311 is at 2.228609 -1.564021 -3.535067 ESP Fit Center 7312 is at 2.327053 -1.979389 -3.535067 ESP Fit Center 7313 is at 2.518634 -2.360859 -3.535067 ESP Fit Center 7314 is at 2.793024 -2.687864 -3.535067 ESP Fit Center 7315 is at 3.135431 -2.942776 -3.535067 ESP Fit Center 7316 is at 3.527395 -3.111853 -3.535067 ESP Fit Center 7317 is at 5.597375 -1.350583 -3.830883 ESP Fit Center 7318 is at 5.540167 -0.934370 -3.830883 ESP Fit Center 7319 is at 5.372789 -0.549026 -3.830883 ESP Fit Center 7320 is at 5.107652 -0.223129 -3.830883 ESP Fit Center 7321 is at 4.764422 0.019149 -3.830883 ESP Fit Center 7322 is at 4.368554 0.159841 -3.830883 ESP Fit Center 7323 is at 3.949407 0.188511 -3.830883 ESP Fit Center 7324 is at 3.538069 0.103034 -3.830883 ESP Fit Center 7325 is at 3.165045 -0.090251 -3.830883 ESP Fit Center 7326 is at 2.858002 -0.377010 -3.830883 ESP Fit Center 7327 is at 2.639711 -0.735973 -3.830883 ESP Fit Center 7328 is at 2.526363 -1.140520 -3.830883 ESP Fit Center 7329 is at 2.526363 -1.560646 -3.830883 ESP Fit Center 7330 is at 2.639711 -1.965192 -3.830883 ESP Fit Center 7331 is at 2.858002 -2.324156 -3.830883 ESP Fit Center 7332 is at 3.165045 -2.610914 -3.830883 ESP Fit Center 7333 is at 3.538069 -2.804200 -3.830883 ESP Fit Center 7334 is at 3.949407 -2.889677 -3.830883 ESP Fit Center 7335 is at 4.368554 -2.861006 -3.830883 ESP Fit Center 7336 is at 4.764422 -2.720315 -3.830883 ESP Fit Center 7337 is at 5.107652 -2.478036 -3.830883 ESP Fit Center 7338 is at 5.372789 -2.152140 -3.830883 ESP Fit Center 7339 is at 5.540167 -1.766796 -3.830883 ESP Fit Center 7340 is at 5.254684 -1.350583 -4.070838 ESP Fit Center 7341 is at 5.182315 -0.940159 -4.070838 ESP Fit Center 7342 is at 4.973938 -0.579238 -4.070838 ESP Fit Center 7343 is at 4.654684 -0.311352 -4.070838 ESP Fit Center 7344 is at 4.263062 -0.168814 -4.070838 ESP Fit Center 7345 is at 3.846306 -0.168814 -4.070838 ESP Fit Center 7346 is at 3.454684 -0.311352 -4.070838 ESP Fit Center 7347 is at 3.135431 -0.579238 -4.070838 ESP Fit Center 7348 is at 2.927053 -0.940159 -4.070838 ESP Fit Center 7349 is at 2.854684 -1.350583 -4.070838 ESP Fit Center 7350 is at 2.927053 -1.761007 -4.070838 ESP Fit Center 7351 is at 3.135431 -2.121928 -4.070838 ESP Fit Center 7352 is at 3.454684 -2.389813 -4.070838 ESP Fit Center 7353 is at 3.846306 -2.532352 -4.070838 ESP Fit Center 7354 is at 4.263062 -2.532352 -4.070838 ESP Fit Center 7355 is at 4.654684 -2.389813 -4.070838 ESP Fit Center 7356 is at 4.973938 -2.121928 -4.070838 ESP Fit Center 7357 is at 5.182315 -1.761007 -4.070838 ESP Fit Center 7358 is at 4.875533 -1.350583 -4.247639 ESP Fit Center 7359 is at 4.765560 -0.940159 -4.247639 ESP Fit Center 7360 is at 4.465108 -0.639707 -4.247639 ESP Fit Center 7361 is at 4.054684 -0.529735 -4.247639 ESP Fit Center 7362 is at 3.644260 -0.639707 -4.247639 ESP Fit Center 7363 is at 3.343809 -0.940159 -4.247639 ESP Fit Center 7364 is at 3.233836 -1.350583 -4.247639 ESP Fit Center 7365 is at 3.343809 -1.761007 -4.247639 ESP Fit Center 7366 is at 3.644260 -2.061458 -4.247639 ESP Fit Center 7367 is at 4.054684 -2.171431 -4.247639 ESP Fit Center 7368 is at 4.465108 -2.061458 -4.247639 ESP Fit Center 7369 is at 4.765560 -1.761007 -4.247639 ESP Fit Center 7370 is at 4.471440 -1.350583 -4.355915 ESP Fit Center 7371 is at 4.263062 -0.989662 -4.355915 ESP Fit Center 7372 is at 3.846306 -0.989662 -4.355915 ESP Fit Center 7373 is at 3.637929 -1.350583 -4.355915 ESP Fit Center 7374 is at 3.846306 -1.711504 -4.355915 ESP Fit Center 7375 is at 4.263062 -1.711504 -4.355915 ESP Fit Center 7376 is at 4.054684 -1.350583 -4.392377 ESP Fit Center 7377 is at 5.789940 -0.629584 1.704665 ESP Fit Center 7378 is at 6.279065 -1.040008 1.527864 ESP Fit Center 7379 is at 6.206696 -0.629584 1.527864 ESP Fit Center 7380 is at 5.998318 -0.268663 1.527864 ESP Fit Center 7381 is at 6.206696 -1.450432 1.527864 ESP Fit Center 7382 is at 6.621755 -1.040008 1.287910 ESP Fit Center 7383 is at 6.564548 -0.623795 1.287910 ESP Fit Center 7384 is at 6.397169 -0.238451 1.287910 ESP Fit Center 7385 is at 6.132033 0.087445 1.287910 ESP Fit Center 7386 is at 6.397169 -1.841565 1.287910 ESP Fit Center 7387 is at 6.564548 -1.456221 1.287910 ESP Fit Center 7388 is at 6.917572 -1.040008 0.992093 ESP Fit Center 7389 is at 6.868014 -0.616019 0.992093 ESP Fit Center 7390 is at 6.722015 -0.214888 0.992093 ESP Fit Center 7391 is at 6.487443 0.141761 0.992093 ESP Fit Center 7392 is at 6.722015 -1.865128 0.992093 ESP Fit Center 7393 is at 6.868014 -1.463997 0.992093 ESP Fit Center 7394 is at 7.157526 -1.040008 0.649403 ESP Fit Center 7395 is at 7.114980 -0.621617 0.649403 ESP Fit Center 7396 is at 6.989083 -0.220355 0.649403 ESP Fit Center 7397 is at 6.784990 0.147351 0.649403 ESP Fit Center 7398 is at 6.511056 0.466445 0.649403 ESP Fit Center 7399 is at 6.784990 -2.227367 0.649403 ESP Fit Center 7400 is at 6.989083 -1.859661 0.649403 ESP Fit Center 7401 is at 7.114980 -1.458399 0.649403 ESP Fit Center 7402 is at 7.334327 -1.040008 0.270251 ESP Fit Center 7403 is at 7.293572 -0.613197 0.270251 ESP Fit Center 7404 is at 7.172778 -0.201812 0.270251 ESP Fit Center 7405 is at 6.976312 0.179279 0.270251 ESP Fit Center 7406 is at 6.711275 0.516301 0.270251 ESP Fit Center 7407 is at 6.387245 0.797074 0.270251 ESP Fit Center 7408 is at 6.976312 -2.259295 0.270251 ESP Fit Center 7409 is at 7.172778 -1.878204 0.270251 ESP Fit Center 7410 is at 7.293572 -1.466819 0.270251 ESP Fit Center 7411 is at 7.442604 -1.040008 -0.133842 ESP Fit Center 7412 is at 7.404621 -0.617982 -0.133842 ESP Fit Center 7413 is at 7.291892 -0.209520 -0.133842 ESP Fit Center 7414 is at 7.108042 0.172249 -0.133842 ESP Fit Center 7415 is at 6.858978 0.515055 -0.133842 ESP Fit Center 7416 is at 6.552707 0.807881 -0.133842 ESP Fit Center 7417 is at 7.291892 -1.870496 -0.133842 ESP Fit Center 7418 is at 7.404621 -1.462034 -0.133842 ESP Fit Center 7419 is at 7.479065 -1.040008 -0.550597 ESP Fit Center 7420 is at 7.442604 -0.623253 -0.550597 ESP Fit Center 7421 is at 7.334327 -0.219160 -0.550597 ESP Fit Center 7422 is at 7.157526 0.159992 -0.550597 ESP Fit Center 7423 is at 6.917572 0.502682 -0.550597 ESP Fit Center 7424 is at 6.621755 0.798499 -0.550597 ESP Fit Center 7425 is at 6.279065 1.038453 -0.550597 ESP Fit Center 7426 is at 7.334327 -1.860857 -0.550597 ESP Fit Center 7427 is at 7.442604 -1.456764 -0.550597 ESP Fit Center 7428 is at 7.442604 -1.040008 -0.967353 ESP Fit Center 7429 is at 7.404621 -0.617982 -0.967353 ESP Fit Center 7430 is at 7.291892 -0.209520 -0.967353 ESP Fit Center 7431 is at 7.108042 0.172249 -0.967353 ESP Fit Center 7432 is at 6.858978 0.515055 -0.967353 ESP Fit Center 7433 is at 6.552707 0.807881 -0.967353 ESP Fit Center 7434 is at 6.199072 1.041313 -0.967353 ESP Fit Center 7435 is at 7.291892 -1.870496 -0.967353 ESP Fit Center 7436 is at 7.404621 -1.462034 -0.967353 ESP Fit Center 7437 is at 7.334327 -1.040008 -1.371446 ESP Fit Center 7438 is at 7.293572 -0.613197 -1.371446 ESP Fit Center 7439 is at 7.172778 -0.201812 -1.371446 ESP Fit Center 7440 is at 6.976312 0.179279 -1.371446 ESP Fit Center 7441 is at 6.711275 0.516301 -1.371446 ESP Fit Center 7442 is at 6.387245 0.797074 -1.371446 ESP Fit Center 7443 is at 6.015935 1.011451 -1.371446 ESP Fit Center 7444 is at 7.293572 -1.466819 -1.371446 ESP Fit Center 7445 is at 7.157526 -1.040008 -1.750597 ESP Fit Center 7446 is at 7.114980 -0.621617 -1.750597 ESP Fit Center 7447 is at 6.989083 -0.220355 -1.750597 ESP Fit Center 7448 is at 6.784990 0.147351 -1.750597 ESP Fit Center 7449 is at 6.511056 0.466445 -1.750597 ESP Fit Center 7450 is at 6.178496 0.723866 -1.750597 ESP Fit Center 7451 is at 5.800925 0.909073 -1.750597 ESP Fit Center 7452 is at 6.868014 -0.616019 -2.093287 ESP Fit Center 7453 is at 6.722015 -0.214888 -2.093287 ESP Fit Center 7454 is at 6.487443 0.141761 -2.093287 ESP Fit Center 7455 is at 6.176945 0.434701 -2.093287 ESP Fit Center 7456 is at 3.729431 -3.763695 3.478629 ESP Fit Center 7457 is at 4.139856 -3.653722 3.478629 ESP Fit Center 7458 is at 4.440307 -3.353271 3.478629 ESP Fit Center 7459 is at 3.129431 -3.982077 3.301828 ESP Fit Center 7460 is at 3.521054 -4.124616 3.301828 ESP Fit Center 7461 is at 3.937809 -4.124616 3.301828 ESP Fit Center 7462 is at 4.329431 -3.982077 3.301828 ESP Fit Center 7463 is at 4.648685 -3.714192 3.301828 ESP Fit Center 7464 is at 4.857062 -3.353271 3.301828 ESP Fit Center 7465 is at 2.839792 -4.203178 3.061874 ESP Fit Center 7466 is at 3.212816 -4.396464 3.061874 ESP Fit Center 7467 is at 3.624154 -4.481941 3.061874 ESP Fit Center 7468 is at 4.043301 -4.453270 3.061874 ESP Fit Center 7469 is at 4.439169 -4.312579 3.061874 ESP Fit Center 7470 is at 4.782399 -4.070300 3.061874 ESP Fit Center 7471 is at 5.047536 -3.744404 3.061874 ESP Fit Center 7472 is at 5.214914 -3.359060 3.061874 ESP Fit Center 7473 is at 5.567938 -2.942847 2.766057 ESP Fit Center 7474 is at 2.467772 -4.280128 2.766057 ESP Fit Center 7475 is at 2.810178 -4.535040 2.766057 ESP Fit Center 7476 is at 3.202142 -4.704117 2.766057 ESP Fit Center 7477 is at 3.622532 -4.778243 2.766057 ESP Fit Center 7478 is at 4.048685 -4.753422 2.766057 ESP Fit Center 7479 is at 4.457627 -4.630993 2.766057 ESP Fit Center 7480 is at 4.827311 -4.417556 2.766057 ESP Fit Center 7481 is at 5.137809 -4.124616 2.766057 ESP Fit Center 7482 is at 5.372381 -3.767967 2.766057 ESP Fit Center 7483 is at 5.518381 -3.366836 2.766057 ESP Fit Center 7484 is at 5.807892 -2.942847 2.423367 ESP Fit Center 7485 is at 2.152382 -4.296699 2.423367 ESP Fit Center 7486 is at 2.457193 -4.586443 2.423367 ESP Fit Center 7487 is at 2.814089 -4.808898 2.423367 ESP Fit Center 7488 is at 3.208460 -4.954957 2.423367 ESP Fit Center 7489 is at 3.624159 -5.018640 2.423367 ESP Fit Center 7490 is at 4.044168 -4.997340 2.423367 ESP Fit Center 7491 is at 4.451292 -4.891928 2.423367 ESP Fit Center 7492 is at 4.828862 -4.706721 2.423367 ESP Fit Center 7493 is at 5.161422 -4.449300 2.423367 ESP Fit Center 7494 is at 5.435356 -4.130205 2.423367 ESP Fit Center 7495 is at 5.639449 -3.762500 2.423367 ESP Fit Center 7496 is at 5.765346 -3.361238 2.423367 ESP Fit Center 7497 is at 5.984694 -2.942847 2.044215 ESP Fit Center 7498 is at 1.956675 -4.336957 2.044215 ESP Fit Center 7499 is at 2.252549 -4.647260 2.044215 ESP Fit Center 7500 is at 2.601800 -4.895961 2.044215 ESP Fit Center 7501 is at 2.991807 -5.074071 2.044215 ESP Fit Center 7502 is at 3.408474 -5.175154 2.044215 ESP Fit Center 7503 is at 3.836741 -5.195555 2.044215 ESP Fit Center 7504 is at 4.261130 -5.134537 2.044215 ESP Fit Center 7505 is at 4.666301 -4.994306 2.044215 ESP Fit Center 7506 is at 5.037612 -4.779929 2.044215 ESP Fit Center 7507 is at 5.361641 -4.499156 2.044215 ESP Fit Center 7508 is at 5.626679 -4.162134 2.044215 ESP Fit Center 7509 is at 5.823145 -3.781043 2.044215 ESP Fit Center 7510 is at 5.943938 -3.369658 2.044215 ESP Fit Center 7511 is at 6.092970 -2.942847 1.640122 ESP Fit Center 7512 is at 1.817288 -4.332100 1.640122 ESP Fit Center 7513 is at 2.096078 -4.651200 1.640122 ESP Fit Center 7514 is at 2.427365 -4.915393 1.640122 ESP Fit Center 7515 is at 2.800502 -5.116186 1.640122 ESP Fit Center 7516 is at 3.203495 -5.247127 1.640122 ESP Fit Center 7517 is at 3.623392 -5.304005 1.640122 ESP Fit Center 7518 is at 4.046697 -5.284995 1.640122 ESP Fit Center 7519 is at 4.459805 -5.190706 1.640122 ESP Fit Center 7520 is at 4.849438 -5.024168 1.640122 ESP Fit Center 7521 is at 5.203074 -4.790736 1.640122 ESP Fit Center 7522 is at 5.509345 -4.497910 1.640122 ESP Fit Center 7523 is at 5.758408 -4.155104 1.640122 ESP Fit Center 7524 is at 5.942259 -3.773335 1.640122 ESP Fit Center 7525 is at 6.054987 -3.364873 1.640122 ESP Fit Center 7526 is at 6.129431 -2.942847 1.223367 ESP Fit Center 7527 is at 1.890925 -4.485537 1.223367 ESP Fit Center 7528 is at 2.186741 -4.781353 1.223367 ESP Fit Center 7529 is at 2.529431 -5.021308 1.223367 ESP Fit Center 7530 is at 2.908583 -5.198109 1.223367 ESP Fit Center 7531 is at 3.312676 -5.306385 1.223367 ESP Fit Center 7532 is at 3.729431 -5.342847 1.223367 ESP Fit Center 7533 is at 4.146187 -5.306385 1.223367 ESP Fit Center 7534 is at 4.550280 -5.198109 1.223367 ESP Fit Center 7535 is at 4.929431 -5.021308 1.223367 ESP Fit Center 7536 is at 5.272122 -4.781353 1.223367 ESP Fit Center 7537 is at 5.567938 -4.485537 1.223367 ESP Fit Center 7538 is at 5.807892 -4.142847 1.223367 ESP Fit Center 7539 is at 5.984694 -3.763695 1.223367 ESP Fit Center 7540 is at 6.092970 -3.359602 1.223367 ESP Fit Center 7541 is at 1.817288 -4.332100 0.806611 ESP Fit Center 7542 is at 2.096078 -4.651200 0.806611 ESP Fit Center 7543 is at 2.427365 -4.915393 0.806611 ESP Fit Center 7544 is at 2.800502 -5.116186 0.806611 ESP Fit Center 7545 is at 3.203495 -5.247127 0.806611 ESP Fit Center 7546 is at 3.623392 -5.304005 0.806611 ESP Fit Center 7547 is at 4.046697 -5.284995 0.806611 ESP Fit Center 7548 is at 4.459805 -5.190706 0.806611 ESP Fit Center 7549 is at 4.849438 -5.024168 0.806611 ESP Fit Center 7550 is at 5.203074 -4.790736 0.806611 ESP Fit Center 7551 is at 5.509345 -4.497910 0.806611 ESP Fit Center 7552 is at 5.758408 -4.155104 0.806611 ESP Fit Center 7553 is at 5.942259 -3.773335 0.806611 ESP Fit Center 7554 is at 2.252549 -4.647260 0.402519 ESP Fit Center 7555 is at 2.601800 -4.895961 0.402519 ESP Fit Center 7556 is at 2.991807 -5.074071 0.402519 ESP Fit Center 7557 is at 3.408474 -5.175154 0.402519 ESP Fit Center 7558 is at 3.836741 -5.195555 0.402519 ESP Fit Center 7559 is at 4.261130 -5.134537 0.402519 ESP Fit Center 7560 is at 4.666301 -4.994306 0.402519 ESP Fit Center 7561 is at 5.037612 -4.779929 0.402519 ESP Fit Center 7562 is at 2.457193 -4.586443 0.023367 ESP Fit Center 7563 is at 2.814089 -4.808898 0.023367 ESP Fit Center 7564 is at 3.208460 -4.954957 0.023367 ESP Fit Center 7565 is at 3.624159 -5.018640 0.023367 ESP Fit Center 7566 is at 4.044168 -4.997340 0.023367 ESP Fit Center 7567 is at 4.451292 -4.891928 0.023367 ESP Fit Center 7568 is at 3.202142 -4.704117 -0.319323 ESP Fit Center 7569 is at -1.671172 -1.468254 2.093519 ESP Fit Center 7570 is at -1.478265 -1.802377 1.956401 ESP Fit Center 7571 is at -1.150977 -3.613819 -0.590506 ESP Fit Center 7572 is at -0.763819 -3.457397 -0.590506 ESP Fit Center 7573 is at -1.150977 -3.613819 -0.999960 ESP Fit Center 7574 is at -0.763819 -3.457397 -0.999960 ESP Fit Center 7575 is at -1.565818 -3.659930 -1.405601 ESP Fit Center 7576 is at -1.168206 -3.560794 -1.405601 ESP Fit Center 7577 is at -0.788260 -3.407286 -1.405601 ESP Fit Center 7578 is at -2.589315 -3.547062 -1.799872 ESP Fit Center 7579 is at -2.179107 -3.592198 -1.799872 ESP Fit Center 7580 is at -1.766698 -3.577126 -1.799872 ESP Fit Center 7581 is at -1.360879 -3.502167 -1.799872 ESP Fit Center 7582 is at -0.970299 -3.368920 -1.799872 ESP Fit Center 7583 is at -0.603282 -3.180223 -1.799872 ESP Fit Center 7584 is at -2.898982 -3.300588 -2.175428 ESP Fit Center 7585 is at -2.492554 -3.398163 -2.175428 ESP Fit Center 7586 is at -2.075867 -3.430957 -2.175428 ESP Fit Center 7587 is at -1.659179 -3.398163 -2.175428 ESP Fit Center 7588 is at -1.252752 -3.300588 -2.175428 ESP Fit Center 7589 is at -0.866593 -3.140636 -2.175428 ESP Fit Center 7590 is at -0.510209 -2.922244 -2.175428 ESP Fit Center 7591 is at -3.179276 -2.955782 -2.525274 ESP Fit Center 7592 is at -2.793549 -3.110779 -2.525274 ESP Fit Center 7593 is at -2.387176 -3.198359 -2.525274 ESP Fit Center 7594 is at -1.971847 -3.216002 -2.525274 ESP Fit Center 7595 is at -1.559511 -3.163201 -2.525274 ESP Fit Center 7596 is at -1.162029 -3.041473 -2.525274 ESP Fit Center 7597 is at -0.790837 -2.854322 -2.525274 ESP Fit Center 7598 is at -0.456613 -2.607131 -2.525274 ESP Fit Center 7599 is at -3.511654 -2.424288 -2.842893 ESP Fit Center 7600 is at -3.172121 -2.666069 -2.842893 ESP Fit Center 7601 is at -2.792966 -2.839223 -2.842893 ESP Fit Center 7602 is at -2.387893 -2.937492 -2.842893 ESP Fit Center 7603 is at -1.971543 -2.957325 -2.842893 ESP Fit Center 7604 is at -1.558964 -2.898006 -2.842893 ESP Fit Center 7605 is at -1.165066 -2.761676 -2.842893 ESP Fit Center 7606 is at -0.804088 -2.553265 -2.842893 ESP Fit Center 7607 is at -0.489074 -2.280305 -2.842893 ESP Fit Center 7608 is at -1.973368 1.123186 -3.122367 ESP Fit Center 7609 is at -3.138342 -2.334335 -3.122367 ESP Fit Center 7610 is at -2.776636 -2.526099 -3.122367 ESP Fit Center 7611 is at -2.382163 -2.635624 -3.122367 ESP Fit Center 7612 is at -1.973368 -2.657788 -3.122367 ESP Fit Center 7613 is at -1.569365 -2.591555 -3.122367 ESP Fit Center 7614 is at -1.189046 -2.440022 -3.122367 ESP Fit Center 7615 is at -0.850194 -2.210275 -3.122367 ESP Fit Center 7616 is at -0.568653 -1.913055 -3.122367 ESP Fit Center 7617 is at -0.517115 -0.767301 -3.358491 ESP Fit Center 7618 is at -1.758729 0.758848 -3.358491 ESP Fit Center 7619 is at -2.974768 -2.040754 -3.358491 ESP Fit Center 7620 is at -2.597861 -2.236052 -3.358491 ESP Fit Center 7621 is at -2.182240 -2.322419 -3.358491 ESP Fit Center 7622 is at -1.758729 -2.293450 -3.358491 ESP Fit Center 7623 is at -1.358740 -2.151294 -3.358491 ESP Fit Center 7624 is at -1.011936 -1.906493 -3.358491 ESP Fit Center 7625 is at -0.744039 -1.577203 -3.358491 ESP Fit Center 7626 is at -0.574918 -1.187847 -3.358491 ESP Fit Center 7627 is at -0.880664 -0.767301 -3.546867 ESP Fit Center 7628 is at -0.952743 -0.358517 -3.546867 ESP Fit Center 7629 is at -1.160288 0.000961 -3.546867 ESP Fit Center 7630 is at -1.478265 0.267775 -3.546867 ESP Fit Center 7631 is at -1.868322 0.409744 -3.546867 ESP Fit Center 7632 is at -2.283412 0.409744 -3.546867 ESP Fit Center 7633 is at -2.991446 -1.535563 -3.546867 ESP Fit Center 7634 is at -2.673469 -1.802377 -3.546867 ESP Fit Center 7635 is at -2.283412 -1.944346 -3.546867 ESP Fit Center 7636 is at -1.868322 -1.944346 -3.546867 ESP Fit Center 7637 is at -1.478265 -1.802377 -3.546867 ESP Fit Center 7638 is at -1.160288 -1.535563 -3.546867 ESP Fit Center 7639 is at -0.952743 -1.176085 -3.546867 ESP Fit Center 7640 is at -1.266477 -0.767301 -3.683985 ESP Fit Center 7641 is at -1.374914 -0.362606 -3.683985 ESP Fit Center 7642 is at -1.671172 -0.066348 -3.683985 ESP Fit Center 7643 is at -2.075867 0.042089 -3.683985 ESP Fit Center 7644 is at -2.480562 -0.066348 -3.683985 ESP Fit Center 7645 is at -2.776819 -1.171996 -3.683985 ESP Fit Center 7646 is at -2.480562 -1.468254 -3.683985 ESP Fit Center 7647 is at -2.075867 -1.576691 -3.683985 ESP Fit Center 7648 is at -1.671172 -1.468254 -3.683985 ESP Fit Center 7649 is at -1.374914 -1.171996 -3.683985 ESP Fit Center 7650 is at -1.667367 -0.767301 -3.767291 ESP Fit Center 7651 is at -1.871617 -0.413530 -3.767291 ESP Fit Center 7652 is at -2.280117 -0.413530 -3.767291 ESP Fit Center 7653 is at -2.484367 -0.767301 -3.767291 ESP Fit Center 7654 is at -2.280117 -1.121072 -3.767291 ESP Fit Center 7655 is at -1.871617 -1.121072 -3.767291 ESP Fit Center 7656 is at -2.075867 -0.767301 -3.795233 ESP Fit Center 7657 is at 3.608734 3.235444 2.938630 ESP Fit Center 7658 is at 3.308283 3.535895 2.938630 ESP Fit Center 7659 is at 2.897859 3.645868 2.938630 ESP Fit Center 7660 is at 2.487434 3.535895 2.938630 ESP Fit Center 7661 is at 4.025490 3.235444 2.761829 ESP Fit Center 7662 is at 3.817112 3.596365 2.761829 ESP Fit Center 7663 is at 3.497859 3.864250 2.761829 ESP Fit Center 7664 is at 3.106236 4.006789 2.761829 ESP Fit Center 7665 is at 2.689481 4.006789 2.761829 ESP Fit Center 7666 is at 2.297859 3.864250 2.761829 ESP Fit Center 7667 is at 4.383342 3.241233 2.521874 ESP Fit Center 7668 is at 4.215963 3.626577 2.521874 ESP Fit Center 7669 is at 3.950827 3.952473 2.521874 ESP Fit Center 7670 is at 3.607596 4.194752 2.521874 ESP Fit Center 7671 is at 3.211728 4.335443 2.521874 ESP Fit Center 7672 is at 2.792582 4.364114 2.521874 ESP Fit Center 7673 is at 2.381243 4.278637 2.521874 ESP Fit Center 7674 is at 2.008219 4.085351 2.521874 ESP Fit Center 7675 is at 1.701176 3.798593 2.521874 ESP Fit Center 7676 is at 4.686808 3.249009 2.226058 ESP Fit Center 7677 is at 4.540808 3.650140 2.226058 ESP Fit Center 7678 is at 4.306236 4.006789 2.226058 ESP Fit Center 7679 is at 3.995739 4.299729 2.226058 ESP Fit Center 7680 is at 3.626054 4.513166 2.226058 ESP Fit Center 7681 is at 3.217112 4.635595 2.226058 ESP Fit Center 7682 is at 2.790959 4.660416 2.226058 ESP Fit Center 7683 is at 2.370569 4.586290 2.226058 ESP Fit Center 7684 is at 1.978605 4.417213 2.226058 ESP Fit Center 7685 is at 4.933773 3.243411 1.883368 ESP Fit Center 7686 is at 4.807876 3.644673 1.883368 ESP Fit Center 7687 is at 4.603783 4.012379 1.883368 ESP Fit Center 7688 is at 4.329849 4.331473 1.883368 ESP Fit Center 7689 is at 3.997290 4.588894 1.883368 ESP Fit Center 7690 is at 3.619719 4.774101 1.883368 ESP Fit Center 7691 is at 3.212595 4.879513 1.883368 ESP Fit Center 7692 is at 2.792586 4.900813 1.883368 ESP Fit Center 7693 is at 2.376887 4.837130 1.883368 ESP Fit Center 7694 is at 1.982516 4.691072 1.883368 ESP Fit Center 7695 is at 5.112365 3.251831 1.504216 ESP Fit Center 7696 is at 4.991572 3.663216 1.504216 ESP Fit Center 7697 is at 4.795106 4.044307 1.504216 ESP Fit Center 7698 is at 4.530069 4.381329 1.504216 ESP Fit Center 7699 is at 4.206039 4.662102 1.504216 ESP Fit Center 7700 is at 3.834728 4.876479 1.504216 ESP Fit Center 7701 is at 3.429557 5.016710 1.504216 ESP Fit Center 7702 is at 3.005168 5.077728 1.504216 ESP Fit Center 7703 is at 2.576901 5.057327 1.504216 ESP Fit Center 7704 is at 2.160234 4.956245 1.504216 ESP Fit Center 7705 is at 5.223414 3.247046 1.100123 ESP Fit Center 7706 is at 5.110686 3.655508 1.100123 ESP Fit Center 7707 is at 4.926835 4.037277 1.100123 ESP Fit Center 7708 is at 4.677772 4.380083 1.100123 ESP Fit Center 7709 is at 4.371501 4.672909 1.100123 ESP Fit Center 7710 is at 4.017865 4.906341 1.100123 ESP Fit Center 7711 is at 3.628232 5.072879 1.100123 ESP Fit Center 7712 is at 3.215124 5.167168 1.100123 ESP Fit Center 7713 is at 2.791819 5.186179 1.100123 ESP Fit Center 7714 is at 2.371922 5.129300 1.100123 ESP Fit Center 7715 is at 5.261397 3.241775 0.683368 ESP Fit Center 7716 is at 5.153121 3.645868 0.683368 ESP Fit Center 7717 is at 4.976319 4.025020 0.683368 ESP Fit Center 7718 is at 4.736365 4.367710 0.683368 ESP Fit Center 7719 is at 4.440549 4.663527 0.683368 ESP Fit Center 7720 is at 4.097859 4.903481 0.683368 ESP Fit Center 7721 is at 3.718707 5.080282 0.683368 ESP Fit Center 7722 is at 3.314614 5.188558 0.683368 ESP Fit Center 7723 is at 2.897859 5.225020 0.683368 ESP Fit Center 7724 is at 2.481103 5.188558 0.683368 ESP Fit Center 7725 is at 5.110686 3.655508 0.266612 ESP Fit Center 7726 is at 4.926835 4.037277 0.266612 ESP Fit Center 7727 is at 4.677772 4.380083 0.266612 ESP Fit Center 7728 is at 4.371501 4.672909 0.266612 ESP Fit Center 7729 is at 4.017865 4.906341 0.266612 ESP Fit Center 7730 is at 3.628232 5.072879 0.266612 ESP Fit Center 7731 is at 3.215124 5.167168 0.266612 ESP Fit Center 7732 is at 2.791819 5.186179 0.266612 ESP Fit Center 7733 is at 4.991572 3.663216 -0.137481 ESP Fit Center 7734 is at 4.795106 4.044307 -0.137481 ESP Fit Center 7735 is at 4.530069 4.381329 -0.137481 ESP Fit Center 7736 is at 4.206039 4.662102 -0.137481 ESP Fit Center 7737 is at 3.834728 4.876479 -0.137481 ESP Fit Center 7738 is at 3.429557 5.016710 -0.137481 ESP Fit Center 7739 is at 3.005168 5.077728 -0.137481 ESP Fit Center 7740 is at 2.576901 5.057327 -0.137481 ESP Fit Center 7741 is at 4.807876 3.644673 -0.516632 ESP Fit Center 7742 is at 4.603783 4.012379 -0.516632 ESP Fit Center 7743 is at 4.329849 4.331473 -0.516632 ESP Fit Center 7744 is at 3.997290 4.588894 -0.516632 ESP Fit Center 7745 is at 3.619719 4.774101 -0.516632 ESP Fit Center 7746 is at 3.212595 4.879513 -0.516632 ESP Fit Center 7747 is at 2.792586 4.900813 -0.516632 ESP Fit Center 7748 is at 4.306236 4.006789 -0.859323 ESP Fit Center 7749 is at 3.995739 4.299729 -0.859323 ESP Fit Center 7750 is at 3.626054 4.513166 -0.859323 ESP Fit Center 7751 is at 3.217112 4.635595 -0.859323 ESP Fit Center 7752 is at 2.790959 4.660416 -0.859323 ESP Fit Center 7753 is at 3.607596 4.194752 -1.155139 ESP Fit Center 7754 is at 3.211728 4.335443 -1.155139 ESP Fit Center 7755 is at 2.792582 4.364114 -1.155139 ESP Fit Center 7756 is at -3.135693 2.870390 1.420052 ESP Fit Center 7757 is at -3.353984 2.511426 1.420052 ESP Fit Center 7758 is at -2.858265 3.489010 1.124236 ESP Fit Center 7759 is at -3.200671 3.234098 1.124236 ESP Fit Center 7760 is at -3.475061 2.907092 1.124236 ESP Fit Center 7761 is at -2.854353 3.762868 0.781545 ESP Fit Center 7762 is at -3.211250 3.540413 0.781545 ESP Fit Center 7763 is at -3.516060 3.250669 0.781545 ESP Fit Center 7764 is at -3.756307 2.905498 0.781545 ESP Fit Center 7765 is at -2.676635 4.028041 0.402394 ESP Fit Center 7766 is at -3.066642 3.849931 0.402394 ESP Fit Center 7767 is at -3.415894 3.601230 0.402394 ESP Fit Center 7768 is at -3.711767 3.290927 0.402394 ESP Fit Center 7769 is at -2.867941 4.070156 -0.001699 ESP Fit Center 7770 is at -3.241077 3.869363 -0.001699 ESP Fit Center 7771 is at -3.572364 3.605170 -0.001699 ESP Fit Center 7772 is at -3.851154 3.286070 -0.001699 ESP Fit Center 7773 is at -2.759860 4.152079 -0.418455 ESP Fit Center 7774 is at -3.139011 3.975278 -0.418455 ESP Fit Center 7775 is at -3.481701 3.735323 -0.418455 ESP Fit Center 7776 is at -3.777518 3.439507 -0.418455 ESP Fit Center 7777 is at -2.867941 4.070156 -0.835210 ESP Fit Center 7778 is at -3.241077 3.869363 -0.835210 ESP Fit Center 7779 is at -3.572364 3.605170 -0.835210 ESP Fit Center 7780 is at -3.851154 3.286070 -0.835210 ESP Fit Center 7781 is at -2.676635 4.028041 -1.239303 ESP Fit Center 7782 is at -3.066642 3.849931 -1.239303 ESP Fit Center 7783 is at -3.415894 3.601230 -1.239303 ESP Fit Center 7784 is at -3.711767 3.290927 -1.239303 ESP Fit Center 7785 is at -2.459983 3.908927 -1.618455 ESP Fit Center 7786 is at -2.854353 3.762868 -1.618455 ESP Fit Center 7787 is at -3.211250 3.540413 -1.618455 ESP Fit Center 7788 is at -3.516060 3.250669 -1.618455 ESP Fit Center 7789 is at -2.045911 3.732213 -1.961145 ESP Fit Center 7790 is at -2.466301 3.658087 -1.961145 ESP Fit Center 7791 is at -2.858265 3.489010 -1.961145 ESP Fit Center 7792 is at -3.200671 3.234098 -1.961145 ESP Fit Center 7793 is at -2.455627 3.350433 -2.256961 ESP Fit Center 7794 is at -2.828650 3.157148 -2.256961 ESP Fit Center 7795 is at -3.135693 2.870390 -2.256961 ESP Fit Center 7796 is at -2.539011 2.936047 -2.496916 ESP Fit Center 7797 is at -2.858265 2.668162 -2.496916 ESP Fit Center 7798 is at -2.649887 2.307241 -2.673717 ESP Fit Center 7799 is at 0.326844 3.920353 2.725020 ESP Fit Center 7800 is at -0.090474 3.920353 2.725020 ESP Fit Center 7801 is at 0.832928 3.971602 2.631897 ESP Fit Center 7802 is at 0.530842 4.273688 2.631897 ESP Fit Center 7803 is at 0.118185 4.384260 2.631897 ESP Fit Center 7804 is at -0.294472 4.273688 2.631897 ESP Fit Center 7805 is at -0.596558 3.971602 2.631897 ESP Fit Center 7806 is at 1.259793 3.974457 2.479006 ESP Fit Center 7807 is at 1.048833 4.339851 2.479006 ESP Fit Center 7808 is at 0.725622 4.611057 2.479006 ESP Fit Center 7809 is at 0.329146 4.755363 2.479006 ESP Fit Center 7810 is at -0.092776 4.755363 2.479006 ESP Fit Center 7811 is at -0.489252 4.611057 2.479006 ESP Fit Center 7812 is at -0.812463 4.339851 2.479006 ESP Fit Center 7813 is at -1.023424 3.974457 2.479006 ESP Fit Center 7814 is at 1.484163 4.347593 2.269762 ESP Fit Center 7815 is at 1.233502 4.674262 2.269762 ESP Fit Center 7816 is at 0.906833 4.924924 2.269762 ESP Fit Center 7817 is at 0.526419 5.082496 2.269762 ESP Fit Center 7818 is at 0.118185 5.136241 2.269762 ESP Fit Center 7819 is at -0.290049 5.082496 2.269762 ESP Fit Center 7820 is at -0.670463 4.924924 2.269762 ESP Fit Center 7821 is at -0.997132 4.674262 2.269762 ESP Fit Center 7822 is at -1.247794 4.347593 2.269762 ESP Fit Center 7823 is at -1.405366 3.967179 2.269762 ESP Fit Center 7824 is at 1.634331 4.711490 2.008839 ESP Fit Center 7825 is at 1.351121 5.010470 2.008839 ESP Fit Center 7826 is at 1.010261 5.241579 2.008839 ESP Fit Center 7827 is at 0.627688 5.394010 2.008839 ESP Fit Center 7828 is at 0.221292 5.460636 2.008839 ESP Fit Center 7829 is at -0.189926 5.438340 2.008839 ESP Fit Center 7830 is at -0.586737 5.328166 2.008839 ESP Fit Center 7831 is at -0.950587 5.135265 2.008839 ESP Fit Center 7832 is at -1.264462 4.868658 2.008839 ESP Fit Center 7833 is at -1.513686 4.540809 2.008839 ESP Fit Center 7834 is at -1.686605 4.167050 2.008839 ESP Fit Center 7835 is at 1.702531 5.069617 1.702065 ESP Fit Center 7836 is at 1.388004 5.342156 1.702065 ESP Fit Center 7837 is at 1.027582 5.550246 1.702065 ESP Fit Center 7838 is at 0.634291 5.686365 1.702065 ESP Fit Center 7839 is at 0.222348 5.745594 1.702065 ESP Fit Center 7840 is at -0.193361 5.725791 1.702065 ESP Fit Center 7841 is at -0.597809 5.627673 1.702065 ESP Fit Center 7842 is at -0.976379 5.454786 1.702065 ESP Fit Center 7843 is at -1.315389 5.213378 1.702065 ESP Fit Center 7844 is at -1.602586 4.912174 1.702065 ESP Fit Center 7845 is at -1.827590 4.562062 1.702065 ESP Fit Center 7846 is at -1.982268 4.175694 1.702065 ESP Fit Center 7847 is at -2.061031 3.767035 1.702065 ESP Fit Center 7848 is at 2.004821 5.082298 1.356293 ESP Fit Center 7849 is at 1.720236 5.379229 1.356293 ESP Fit Center 7850 is at 1.389562 5.623794 1.356293 ESP Fit Center 7851 is at 1.022314 5.808956 1.356293 ESP Fit Center 7852 is at 0.629055 5.929391 1.356293 ESP Fit Center 7853 is at 0.221099 5.981631 1.356293 ESP Fit Center 7854 is at -0.189817 5.964176 1.356293 ESP Fit Center 7855 is at -0.591873 5.877526 1.356293 ESP Fit Center 7856 is at -0.973501 5.724175 1.356293 ESP Fit Center 7857 is at -1.323724 5.508535 1.356293 ESP Fit Center 7858 is at -1.632466 5.236808 1.356293 ESP Fit Center 7859 is at -1.890844 4.916812 1.356293 ESP Fit Center 7860 is at -2.091427 4.557753 1.356293 ESP Fit Center 7861 is at -2.228443 4.169959 1.356293 ESP Fit Center 7862 is at -2.297951 3.764589 1.356293 ESP Fit Center 7863 is at 1.961221 5.401981 0.979248 ESP Fit Center 7864 is at 1.650216 5.667605 0.979248 ESP Fit Center 7865 is at 1.301487 5.881306 0.979248 ESP Fit Center 7866 is at 0.923621 6.037823 0.979248 ESP Fit Center 7867 is at 0.525923 6.133302 0.979248 ESP Fit Center 7868 is at 0.118185 6.165392 0.979248 ESP Fit Center 7869 is at -0.289553 6.133302 0.979248 ESP Fit Center 7870 is at -0.687251 6.037823 0.979248 ESP Fit Center 7871 is at -1.065117 5.881306 0.979248 ESP Fit Center 7872 is at -1.413846 5.667605 0.979248 ESP Fit Center 7873 is at -1.724851 5.401981 0.979248 ESP Fit Center 7874 is at -1.990475 5.090976 0.979248 ESP Fit Center 7875 is at -2.204176 4.742247 0.979248 ESP Fit Center 7876 is at -2.360693 4.364381 0.979248 ESP Fit Center 7877 is at -2.456172 3.966683 0.979248 ESP Fit Center 7878 is at 2.085063 5.451876 0.579352 ESP Fit Center 7879 is at 1.773058 5.729934 0.579352 ESP Fit Center 7880 is at 1.422264 5.957106 0.579352 ESP Fit Center 7881 is at 1.040903 6.128068 0.579352 ESP Fit Center 7882 is at 0.637914 6.238811 0.579352 ESP Fit Center 7883 is at 0.222744 6.286740 0.579352 ESP Fit Center 7884 is at -0.194878 6.270732 0.579352 ESP Fit Center 7885 is at -0.605161 6.191163 0.579352 ESP Fit Center 7886 is at -0.998490 6.049896 0.579352 ESP Fit Center 7887 is at -1.365645 5.850243 0.579352 ESP Fit Center 7888 is at -1.698020 5.596885 0.579352 ESP Fit Center 7889 is at -1.987825 5.295759 0.579352 ESP Fit Center 7890 is at -2.228267 4.953923 0.579352 ESP Fit Center 7891 is at -2.413710 4.579390 0.579352 ESP Fit Center 7892 is at -2.539807 4.180939 0.579352 ESP Fit Center 7893 is at 2.425184 5.131831 0.165538 ESP Fit Center 7894 is at 2.164991 5.458104 0.165538 ESP Fit Center 7895 is at 1.859075 5.741952 0.165538 ESP Fit Center 7896 is at 1.514270 5.977036 0.165538 ESP Fit Center 7897 is at 1.138279 6.158104 0.165538 ESP Fit Center 7898 is at 0.739501 6.281110 0.165538 ESP Fit Center 7899 is at 0.326844 6.343308 0.165538 ESP Fit Center 7900 is at -0.090474 6.343308 0.165538 ESP Fit Center 7901 is at -0.503132 6.281110 0.165538 ESP Fit Center 7902 is at -0.901910 6.158104 0.165538 ESP Fit Center 7903 is at -1.277900 5.977036 0.165538 ESP Fit Center 7904 is at -1.622705 5.741952 0.165538 ESP Fit Center 7905 is at -1.928621 5.458104 0.165538 ESP Fit Center 7906 is at -2.188815 5.131831 0.165538 ESP Fit Center 7907 is at -2.397474 4.770423 0.165538 ESP Fit Center 7908 is at -2.549937 4.381952 0.165538 ESP Fit Center 7909 is at 2.425184 5.131831 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3.130052 ESP Fit Center 8420 is at -6.172380 -2.649902 3.130052 ESP Fit Center 8421 is at -6.059031 -3.054449 3.130052 ESP Fit Center 8422 is at -5.840740 -3.413412 3.130052 ESP Fit Center 8423 is at -5.533697 -3.700171 3.130052 ESP Fit Center 8424 is at -5.160674 -3.893456 3.130052 ESP Fit Center 8425 is at -4.749335 -3.978933 3.130052 ESP Fit Center 8426 is at -4.330188 -3.950263 3.130052 ESP Fit Center 8427 is at -3.934320 -3.809571 3.130052 ESP Fit Center 8428 is at -3.591090 -3.567293 3.130052 ESP Fit Center 8429 is at -3.325954 -3.241396 3.130052 ESP Fit Center 8430 is at -3.158575 -2.856052 3.130052 ESP Fit Center 8431 is at -6.470133 -2.226402 2.834236 ESP Fit Center 8432 is at -6.470133 -2.653277 2.834236 ESP Fit Center 8433 is at -6.371689 -3.068645 2.834236 ESP Fit Center 8434 is at -6.180108 -3.450115 2.834236 ESP Fit Center 8435 is at -5.905718 -3.777120 2.834236 ESP Fit Center 8436 is at -5.563311 -4.032033 2.834236 ESP Fit Center 8437 is at -5.171348 -4.201109 2.834236 ESP Fit Center 8438 is at -4.750958 -4.275235 2.834236 ESP Fit Center 8439 is at -4.324805 -4.250415 2.834236 ESP Fit Center 8440 is at -3.915863 -4.127986 2.834236 ESP Fit Center 8441 is at -3.546178 -3.914548 2.834236 ESP Fit Center 8442 is at -3.235680 -3.621608 2.834236 ESP Fit Center 8443 is at -6.711855 -2.650114 2.491546 ESP Fit Center 8444 is at -6.627199 -3.062054 2.491546 ESP Fit Center 8445 is at -6.461353 -3.448520 2.491546 ESP Fit Center 8446 is at -6.221107 -3.793691 2.491546 ESP Fit Center 8447 is at -5.916296 -4.083436 2.491546 ESP Fit Center 8448 is at -5.559400 -4.305891 2.491546 ESP Fit Center 8449 is at -5.165030 -4.451950 2.491546 ESP Fit Center 8450 is at -4.749330 -4.515632 2.491546 ESP Fit Center 8451 is at -4.329321 -4.494332 2.491546 ESP Fit Center 8452 is at -3.922198 -4.388920 2.491546 ESP Fit Center 8453 is at -3.544627 -4.203713 2.491546 ESP Fit Center 8454 is at -6.889108 -2.654215 2.112394 ESP Fit Center 8455 is at -6.807966 -3.075220 2.112394 ESP Fit Center 8456 is at -6.648615 -3.473260 2.112394 ESP Fit Center 8457 is at -6.416814 -3.833950 2.112394 ESP Fit Center 8458 is at -6.120941 -4.144253 2.112394 ESP Fit Center 8459 is at -5.771689 -4.392954 2.112394 ESP Fit Center 8460 is at -5.381682 -4.571064 2.112394 ESP Fit Center 8461 is at -4.965015 -4.672146 2.112394 ESP Fit Center 8462 is at -4.536748 -4.692547 2.112394 ESP Fit Center 8463 is at -4.112360 -4.631529 2.112394 ESP Fit Center 8464 is at -6.998082 -2.651705 1.708301 ESP Fit Center 8465 is at -6.922421 -3.068627 1.708301 ESP Fit Center 8466 is at -6.773533 -3.465340 1.708301 ESP Fit Center 8467 is at -6.556201 -3.829092 1.708301 ESP Fit Center 8468 is at -6.277411 -4.148193 1.708301 ESP Fit Center 8469 is at -5.946124 -4.412385 1.708301 ESP Fit Center 8470 is at -5.572988 -4.613179 1.708301 ESP Fit Center 8471 is at -5.169995 -4.744119 1.708301 ESP Fit Center 8472 is at -4.750098 -4.800998 1.708301 ESP Fit Center 8473 is at -7.007597 -2.856595 1.291546 ESP Fit Center 8474 is at -6.899320 -3.260687 1.291546 ESP Fit Center 8475 is at -6.722519 -3.639839 1.291546 ESP Fit Center 8476 is at -6.482565 -3.982529 1.291546 ESP Fit Center 8477 is at -6.186748 -4.278346 1.291546 ESP Fit Center 8478 is at -5.844058 -4.518300 1.291546 ESP Fit Center 8479 is at -5.464906 -4.695101 1.291546 ESP Fit Center 8480 is at -6.773533 -3.465340 0.874790 ESP Fit Center 8481 is at -6.556201 -3.829092 0.874790 ESP Fit Center 8482 is at -6.277411 -4.148193 0.874790 ESP Fit Center 8483 is at -1.935920 -2.552035 2.415577 ESP Fit Center 8484 is at -2.216666 -3.323380 2.415577 ESP Fit Center 8485 is at -2.008288 -2.962459 2.415577 ESP Fit Center 8486 is at -1.593229 -2.552035 2.175623 ESP Fit Center 8487 is at -1.650436 -2.135822 2.175623 ESP Fit Center 8488 is at -2.426182 -3.921766 2.175623 ESP Fit Center 8489 is at -2.082951 -3.679488 2.175623 ESP Fit Center 8490 is at -1.817815 -3.353592 2.175623 ESP Fit Center 8491 is at -1.650436 -2.968247 2.175623 ESP Fit Center 8492 is at 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1.158443 -2.267102 ESP Fit Center 8799 is at -6.450372 1.072966 -2.267102 ESP Fit Center 8800 is at -6.823396 0.879681 -2.267102 ESP Fit Center 8801 is at -7.130439 0.592923 -2.267102 ESP Fit Center 8802 is at -7.348729 0.233959 -2.267102 ESP Fit Center 8803 is at -7.462078 -0.170588 -2.267102 ESP Fit Center 8804 is at -7.462078 -0.590714 -2.267102 ESP Fit Center 8805 is at -7.348729 -0.995260 -2.267102 ESP Fit Center 8806 is at -7.130439 -1.354224 -2.267102 ESP Fit Center 8807 is at -6.823396 -1.640982 -2.267102 ESP Fit Center 8808 is at -6.450372 -1.834267 -2.267102 ESP Fit Center 8809 is at -5.725379 0.801119 -2.507057 ESP Fit Center 8810 is at -6.142134 0.801119 -2.507057 ESP Fit Center 8811 is at -6.533757 0.658580 -2.507057 ESP Fit Center 8812 is at -6.853010 0.390695 -2.507057 ESP Fit Center 8813 is at -7.061388 0.029774 -2.507057 ESP Fit Center 8814 is at -7.133757 -0.380651 -2.507057 ESP Fit Center 8815 is at -7.061388 -0.791075 -2.507057 ESP Fit Center 8816 is at -6.853010 -1.151996 -2.507057 ESP Fit Center 8817 is at -6.533757 -1.419881 -2.507057 ESP Fit Center 8818 is at -6.142134 -1.562420 -2.507057 ESP Fit Center 8819 is at -5.725379 -1.562420 -2.507057 ESP Fit Center 8820 is at -5.933757 0.440198 -2.683858 ESP Fit Center 8821 is at -6.344181 0.330225 -2.683858 ESP Fit Center 8822 is at -6.644632 0.029774 -2.683858 ESP Fit Center 8823 is at -6.754605 -0.380651 -2.683858 ESP Fit Center 8824 is at -6.644632 -0.791075 -2.683858 ESP Fit Center 8825 is at -6.344181 -1.091526 -2.683858 ESP Fit Center 8826 is at -5.933757 -1.201499 -2.683858 ESP Fit Center 8827 is at -5.725379 -0.019730 -2.792134 ESP Fit Center 8828 is at -6.142134 -0.019730 -2.792134 ESP Fit Center 8829 is at -6.350512 -0.380651 -2.792134 ESP Fit Center 8830 is at -6.142134 -0.741572 -2.792134 ESP Fit Center 8831 is at -5.725379 -0.741572 -2.792134 ESP Fit Center 8832 is at -5.933757 -0.380651 -2.828596 ESP Fit Center 8833 is at -4.689020 2.074634 2.539622 ESP Fit Center 8834 is at -5.080643 2.217173 2.539622 ESP Fit Center 8835 is at -5.497398 2.217173 2.539622 ESP Fit Center 8836 is at -5.889020 2.074634 2.539622 ESP Fit Center 8837 is at -4.236052 2.162858 2.299667 ESP Fit Center 8838 is at -4.579282 2.405136 2.299667 ESP Fit Center 8839 is at -4.975151 2.545827 2.299667 ESP Fit Center 8840 is at -5.394297 2.574498 2.299667 ESP Fit Center 8841 is at -5.805636 2.489021 2.299667 ESP Fit Center 8842 is at -6.178659 2.295735 2.299667 ESP Fit Center 8843 is at -3.880643 2.217173 2.003851 ESP Fit Center 8844 is at -4.191140 2.510113 2.003851 ESP Fit Center 8845 is at -4.560825 2.723550 2.003851 ESP Fit Center 8846 is at -4.969767 2.845980 2.003851 ESP Fit Center 8847 is at -5.395920 2.870800 2.003851 ESP Fit Center 8848 is at -5.816310 2.796674 2.003851 ESP Fit Center 8849 is at -6.208274 2.627597 2.003851 ESP Fit Center 8850 is at -6.550680 2.372685 2.003851 ESP Fit Center 8851 is at -3.583096 2.222763 1.661161 ESP Fit Center 8852 is at -3.857029 2.541857 1.661161 ESP Fit Center 8853 is at -4.189589 2.799278 1.661161 ESP Fit Center 8854 is at -4.567160 2.984485 1.661161 ESP Fit Center 8855 is at -4.974284 3.089897 1.661161 ESP Fit Center 8856 is at -5.394293 3.111197 1.661161 ESP Fit Center 8857 is at -5.809992 3.047514 1.661161 ESP Fit Center 8858 is at -6.204362 2.901456 1.661161 ESP Fit Center 8859 is at -6.561259 2.679000 1.661161 ESP Fit Center 8860 is at -6.866069 2.389256 1.661161 ESP Fit Center 8861 is at -3.656810 2.591713 1.282009 ESP Fit Center 8862 is at -3.980840 2.872486 1.282009 ESP Fit Center 8863 is at -4.352151 3.086863 1.282009 ESP Fit Center 8864 is at -4.757322 3.227094 1.282009 ESP Fit Center 8865 is at -5.181711 3.288112 1.282009 ESP Fit Center 8866 is at -5.609978 3.267711 1.282009 ESP Fit Center 8867 is at -6.026644 3.166629 1.282009 ESP Fit Center 8868 is at -6.416651 2.988518 1.282009 ESP Fit Center 8869 is at -6.765903 2.739817 1.282009 ESP Fit Center 8870 is at -7.061776 2.429515 1.282009 ESP Fit Center 8871 is at -3.815378 2.883293 0.877916 ESP Fit Center 8872 is at -4.169013 3.116726 0.877916 ESP Fit Center 8873 is at -4.558647 3.283263 0.877916 ESP Fit Center 8874 is at -4.971755 3.377552 0.877916 ESP Fit Center 8875 is at -5.395060 3.396563 0.877916 ESP Fit Center 8876 is at -5.814957 3.339684 0.877916 ESP Fit Center 8877 is at -6.217950 3.208743 0.877916 ESP Fit Center 8878 is at -6.591087 3.007950 0.877916 ESP Fit Center 8879 is at -6.922374 2.743758 0.877916 ESP Fit Center 8880 is at -7.201163 2.424657 0.877916 ESP Fit Center 8881 is at -4.089020 3.113865 0.461161 ESP Fit Center 8882 is at -4.468172 3.290666 0.461161 ESP Fit Center 8883 is at -4.872265 3.398943 0.461161 ESP Fit Center 8884 is at -5.289020 3.435404 0.461161 ESP Fit Center 8885 is at -5.705776 3.398943 0.461161 ESP Fit Center 8886 is at -6.109869 3.290666 0.461161 ESP Fit Center 8887 is at -6.489020 3.113865 0.461161 ESP Fit Center 8888 is at -6.831711 2.873911 0.461161 ESP Fit Center 8889 is at -7.127527 2.578094 0.461161 ESP Fit Center 8890 is at -7.367481 2.235404 0.461161 ESP Fit Center 8891 is at -4.169013 3.116726 0.044405 ESP Fit Center 8892 is at -4.558647 3.283263 0.044405 ESP Fit Center 8893 is at -4.971755 3.377552 0.044405 ESP Fit Center 8894 is at -5.395060 3.396563 0.044405 ESP Fit Center 8895 is at -5.814957 3.339684 0.044405 ESP Fit Center 8896 is at -6.217950 3.208743 0.044405 ESP Fit Center 8897 is at -6.591087 3.007950 0.044405 ESP Fit Center 8898 is at -6.922374 2.743758 0.044405 ESP Fit Center 8899 is at -7.201163 2.424657 0.044405 ESP Fit Center 8900 is at -4.352151 3.086863 -0.359688 ESP Fit Center 8901 is at -4.757322 3.227094 -0.359688 ESP Fit Center 8902 is at -5.181711 3.288112 -0.359688 ESP Fit Center 8903 is at -5.609978 3.267711 -0.359688 ESP Fit Center 8904 is at -6.026644 3.166629 -0.359688 ESP Fit Center 8905 is at -6.416651 2.988518 -0.359688 ESP Fit Center 8906 is at -6.765903 2.739817 -0.359688 ESP Fit Center 8907 is at -7.061776 2.429515 -0.359688 ESP Fit Center 8908 is at -4.567160 2.984485 -0.738839 ESP Fit Center 8909 is at -4.974284 3.089897 -0.738839 ESP Fit Center 8910 is at -5.394293 3.111197 -0.738839 ESP Fit Center 8911 is at -5.809992 3.047514 -0.738839 ESP Fit Center 8912 is at -6.204362 2.901456 -0.738839 ESP Fit Center 8913 is at -6.561259 2.679000 -0.738839 ESP Fit Center 8914 is at -6.866069 2.389256 -0.738839 ESP Fit Center 8915 is at -4.969767 2.845980 -1.081529 ESP Fit Center 8916 is at -5.395920 2.870800 -1.081529 ESP Fit Center 8917 is at -5.816310 2.796674 -1.081529 ESP Fit Center 8918 is at -6.208274 2.627597 -1.081529 ESP Fit Center 8919 is at -6.550680 2.372685 -1.081529 ESP Fit Center 8920 is at -4.975151 2.545827 -1.377346 ESP Fit Center 8921 is at -5.394297 2.574498 -1.377346 ESP Fit Center 8922 is at -5.805636 2.489021 -1.377346 ESP Fit Center 8923 is at -6.178659 2.295735 -1.377346 ESP Fit Center 8924 is at -5.497398 2.217173 -1.617300 ESP Fit Center 8925 is at -5.889020 2.074634 -1.617300 Entering OneElI... OneElI was handed 2147301181 working-precision words. Calculate electrostatic properties NBasis = 298 MinDer = 0 MaxDer = 0 NGrid = 8925 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 20.81 Shift= 11.213175 5.561174 3.765047 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.30D+01 NSMCal= 5050 NSMKep= 2194 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs PRISM was handed 178734130 working-precision words and 2194 shell-pairs IPart= 10 NShTot= 1517250 NBatch= 1514 AvBLen= 1002.1 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 8 NShTot= 1544025 NBatch= 1544 AvBLen= 1000.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1633275 NBatch= 1674 AvBLen= 975.7 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 9 NShTot= 1517250 NBatch= 1514 AvBLen= 1002.1 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 3 NShTot= 1722525 NBatch= 1768 AvBLen= 974.3 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 7 NShTot= 1561875 NBatch= 1568 AvBLen= 996.1 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 0 NShTot= 1802850 NBatch= 1871 AvBLen= 963.6 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 6 NShTot= 1606500 NBatch= 1610 AvBLen= 997.8 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 2 NShTot= 1740375 NBatch= 1785 AvBLen= 975.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 4 NShTot= 1668975 NBatch= 1715 AvBLen= 973.2 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 11 NShTot= 1490475 NBatch= 1483 AvBLen= 1005.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1776075 NBatch= 1836 AvBLen= 967.4 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8893 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00199 RRMS= 0.07589: ESP charges: 1 1 C 0.453909 2 C -0.399976 3 O -0.673718 4 C 0.537369 5 C -0.184790 6 C 0.087132 7 N -0.403099 8 N 0.035329 9 C 0.480614 10 N -0.752701 11 C 1.019998 12 N -0.807208 13 H 0.026366 14 H 0.100695 15 H 0.089281 16 H 0.128389 17 H 0.412875 18 N -0.735975 19 H 0.160558 20 H 0.476577 21 O -0.608269 22 C 0.563942 23 N -0.156234 24 H -0.045920 25 C -0.224187 26 C -0.471042 27 H 0.127126 28 H 0.133886 29 H 0.111225 30 H 0.203161 31 H 0.147372 32 H 0.167315 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.480275 2 C -0.081611 3 O -0.260843 4 C 0.537369 5 C -0.184790 6 C 0.247691 7 N -0.403099 8 N 0.035329 9 C 0.480614 10 N -0.752701 11 C 1.019998 12 N -0.330631 18 N -0.735975 21 O -0.608269 22 C 0.518022 23 N -0.156234 25 C 0.148050 26 C 0.046806 Charge= 0.00000 Dipole= -7.5100 -5.2468 -0.8204 Tot= 9.1979 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.620995 2 Atom -14.734084 3 Atom -22.311145 4 Atom -14.570451 5 Atom -14.745018 6 Atom -14.699728 7 Atom -18.318370 8 Atom -18.262654 9 Atom -14.644063 10 Atom -18.338547 11 Atom -14.560719 12 Atom -18.257514 13 Atom -1.101269 14 Atom -1.113706 15 Atom -1.118589 16 Atom -1.121478 17 Atom -0.986548 18 Atom -18.314600 19 Atom -1.089417 20 Atom -0.969109 21 Atom -22.368661 22 Atom -14.570599 23 Atom -18.261282 24 Atom -1.019749 25 Atom -14.674009 26 Atom -14.662367 27 Atom -1.083394 28 Atom -1.092037 29 Atom -1.085947 30 Atom -1.071242 31 Atom -1.077315 32 Atom -1.072099 33 Fit -0.023048 34 Fit 0.008263 35 Fit 0.009532 36 Fit -0.011467 37 Fit 0.000548 38 Fit -0.000013 39 Fit -0.002593 40 Fit -0.028626 41 Fit -0.002575 42 Fit -0.003964 43 Fit -0.018834 44 Fit 0.014467 45 Fit -0.002426 46 Fit -0.003924 47 Fit -0.005407 48 Fit -0.007009 49 Fit -0.008899 50 Fit 0.011773 51 Fit 0.010544 52 Fit 0.009251 53 Fit -0.002224 54 Fit -0.003346 55 Fit -0.004630 56 Fit 0.006414 57 Fit 0.005284 58 Fit -0.000041 59 Fit -0.001889 60 Fit 0.002400 61 Fit 0.001447 62 Fit 0.000205 63 Fit -0.000944 64 Fit -0.045192 65 Fit -0.042384 66 Fit -0.051036 67 Fit -0.052704 68 Fit -0.047793 69 Fit -0.038678 70 Fit -0.034816 71 Fit -0.039670 72 Fit -0.049843 73 Fit -0.056153 74 Fit -0.058174 75 Fit -0.057228 76 Fit -0.054552 77 Fit -0.049739 78 Fit -0.041775 79 Fit -0.031507 80 Fit -0.022953 81 Fit -0.021501 82 Fit -0.028510 83 Fit -0.037162 84 Fit -0.048580 85 Fit -0.056664 86 Fit -0.060927 87 Fit -0.061653 88 Fit -0.060097 89 Fit -0.057877 90 Fit -0.055660 91 Fit -0.052718 92 Fit -0.047578 93 Fit -0.039203 94 Fit -0.027834 95 Fit -0.015415 96 Fit -0.011274 97 Fit -0.023778 98 Fit -0.034769 99 Fit -0.046773 100 Fit -0.055855 101 Fit -0.061848 102 Fit -0.064574 103 Fit -0.064051 104 Fit -0.061202 105 Fit -0.057806 106 Fit -0.055195 107 Fit -0.053564 108 Fit -0.052172 109 Fit -0.049608 110 Fit -0.044487 111 Fit -0.036096 112 Fit -0.024436 113 Fit -0.020241 114 Fit -0.032226 115 Fit -0.045045 116 Fit -0.054932 117 Fit -0.062151 118 Fit -0.066569 119 Fit -0.067397 120 Fit -0.064136 121 Fit -0.058443 122 Fit -0.053181 123 Fit -0.049741 124 Fit -0.048100 125 Fit -0.047818 126 Fit -0.047461 127 Fit -0.045074 128 Fit -0.039418 129 Fit -0.030083 130 Fit -0.016994 131 Fit -0.016201 132 Fit -0.029156 133 Fit -0.041869 134 Fit -0.051871 135 Fit -0.059947 136 Fit -0.066421 137 Fit -0.038707 138 Fit -0.040577 139 Fit -0.041252 140 Fit -0.038749 141 Fit -0.032553 142 Fit -0.022665 143 Fit -0.008892 144 Fit -0.012910 145 Fit -0.025147 146 Fit -0.037398 147 Fit -0.047009 148 Fit -0.055554 149 Fit -0.064012 150 Fit -0.031826 151 Fit -0.033101 152 Fit -0.029657 153 Fit -0.022167 154 Fit -0.010912 155 Fit -0.019727 156 Fit -0.030085 157 Fit -0.019399 158 Fit -0.012545 159 Fit -0.002184 160 Fit 0.003144 161 Fit -0.000430 162 Fit -0.004565 163 Fit -0.001915 164 Fit 0.006101 165 Fit 0.008643 166 Fit 0.004540 167 Fit -0.003727 168 Fit -0.008351 169 Fit -0.014971 170 Fit -0.017034 171 Fit -0.010820 172 Fit -0.000295 173 Fit 0.008072 174 Fit 0.011970 175 Fit 0.012286 176 Fit 0.008791 177 Fit 0.002855 178 Fit -0.008929 179 Fit -0.019153 180 Fit -0.030421 181 Fit -0.035652 182 Fit -0.031171 183 Fit -0.018984 184 Fit -0.004797 185 Fit 0.005898 186 Fit 0.011148 187 Fit 0.013186 188 Fit 0.014410 189 Fit 0.013437 190 Fit 0.008308 191 Fit -0.017114 192 Fit -0.035332 193 Fit -0.027772 194 Fit -0.009736 195 Fit 0.003653 196 Fit 0.010074 197 Fit 0.016783 198 Fit 0.015468 199 Fit -0.027514 200 Fit -0.006157 201 Fit 0.008082 202 Fit -0.011397 203 Fit -0.042948 204 Fit -0.026796 205 Fit -0.038546 206 Fit -0.035918 207 Fit -0.012413 208 Fit -0.011944 209 Fit -0.007661 210 Fit -0.006336 211 Fit -0.011459 212 Fit -0.016079 213 Fit -0.007850 214 Fit -0.002437 215 Fit -0.009179 216 Fit -0.014635 217 Fit -0.018118 218 Fit 0.004852 219 Fit -0.002961 220 Fit 0.013869 221 Fit -0.034175 222 Fit -0.041234 223 Fit -0.017126 224 Fit -0.023549 225 Fit -0.028968 226 Fit -0.031756 227 Fit -0.027569 228 Fit -0.006460 229 Fit -0.017713 230 Fit -0.023411 231 Fit -0.021585 232 Fit -0.012704 233 Fit -0.016488 234 Fit -0.019016 235 Fit -0.022136 236 Fit -0.015930 237 Fit -0.014260 238 Fit -0.016352 239 Fit -0.021207 240 Fit -0.025429 241 Fit -0.025570 242 Fit -0.017373 243 Fit -0.011686 244 Fit -0.010081 245 Fit -0.011055 246 Fit -0.012098 247 Fit -0.013961 248 Fit -0.017492 249 Fit -0.022214 250 Fit -0.028585 251 Fit -0.033684 252 Fit -0.032611 253 Fit -0.029164 254 Fit -0.018741 255 Fit -0.010330 256 Fit -0.010074 257 Fit -0.019702 258 Fit -0.025521 259 Fit -0.020531 260 Fit -0.012738 261 Fit -0.008860 262 Fit -0.022412 263 Fit -0.019638 264 Fit -0.022047 265 Fit -0.023632 266 Fit -0.017407 267 Fit -0.050819 268 Fit -0.024226 269 Fit -0.020321 270 Fit -0.020188 271 Fit -0.024370 272 Fit -0.032949 273 Fit -0.044048 274 Fit -0.028880 275 Fit -0.024216 276 Fit -0.023260 277 Fit -0.026402 278 Fit -0.032592 279 Fit -0.037769 280 Fit -0.026355 281 Fit -0.024758 282 Fit -0.026615 283 Fit -0.029806 284 Fit -0.025011 285 Fit -0.024688 286 Fit -0.025425 287 Fit -0.017763 288 Fit -0.021204 289 Fit -0.022573 290 Fit -0.042824 291 Fit -0.047231 292 Fit -0.040430 293 Fit -0.035721 294 Fit -0.037228 295 Fit -0.044460 296 Fit -0.049748 297 Fit -0.050700 298 Fit -0.044246 299 Fit -0.036633 300 Fit -0.036382 301 Fit -0.046323 302 Fit -0.055055 303 Fit -0.057373 304 Fit -0.055058 305 Fit -0.053364 306 Fit -0.047122 307 Fit -0.038898 308 Fit -0.031469 309 Fit -0.066795 310 Fit -0.061952 311 Fit -0.057755 312 Fit -0.055210 313 Fit -0.049713 314 Fit -0.041869 315 Fit -0.032127 316 Fit -0.068271 317 Fit -0.062058 318 Fit -0.058734 319 Fit 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FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010580161 -0.052057227 0.009226091 2 6 0.001501498 0.007364046 -0.000796436 3 8 0.041268218 -0.021034769 0.007885281 4 6 -0.114343869 0.104841288 0.140500179 5 6 -0.095202355 0.033845578 -0.048202522 6 6 0.018244877 0.009492622 -0.003295944 7 7 0.010025245 -0.010333786 0.002610466 8 7 0.000242322 0.048851803 -0.006437568 9 6 0.076505699 -0.021205562 0.001944196 10 7 0.004073129 -0.024295331 0.007833539 11 6 -0.036179284 0.030355039 0.023646830 12 7 0.002052665 -0.080373800 -0.019080878 13 1 -0.018877010 -0.000363476 -0.002161197 14 1 -0.008988236 0.006800705 0.000523427 15 1 0.001381302 -0.008555634 -0.007154557 16 1 0.012017441 0.006758406 0.001705160 17 1 -0.040268293 0.036513450 -0.002786836 18 7 0.004923849 0.100033758 -0.017697987 19 1 -0.002562122 -0.007093349 0.002809935 20 1 -0.011437505 0.007586416 -0.001562737 21 8 0.155588999 -0.057778297 -0.077737156 22 6 -0.078175393 -0.203960061 -0.066359147 23 7 0.037525102 0.057994228 0.062870978 24 1 0.025011261 0.033296647 0.014558812 25 6 0.009788287 -0.017009557 -0.008231462 26 6 -0.000903070 0.010973132 -0.007993609 27 1 -0.003504830 0.000461681 0.008462319 28 1 -0.001629199 0.014130364 -0.005064095 29 1 0.000704659 -0.006030281 -0.007789258 30 1 -0.005526112 0.000383653 0.010649867 31 1 -0.004571411 0.002411270 -0.010812117 32 1 0.010733976 -0.002002956 -0.002063573 ------------------------------------------------------------------- Cartesian Forces: Max 0.203960061 RMS 0.044882101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179685094 RMS 0.024311673 Search for a local minimum. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00797 0.00923 0.01029 0.01052 Eigenvalues --- 0.01310 0.01342 0.01563 0.01579 0.01774 Eigenvalues --- 0.01797 0.01980 0.02026 0.02057 0.02093 Eigenvalues --- 0.02310 0.02492 0.02636 0.03126 0.03638 Eigenvalues --- 0.05073 0.05474 0.05695 0.05720 0.06034 Eigenvalues --- 0.07524 0.07583 0.07627 0.07646 0.08185 Eigenvalues --- 0.12760 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16205 0.17200 Eigenvalues --- 0.17809 0.19374 0.19468 0.23392 0.23623 Eigenvalues --- 0.23671 0.24806 0.24884 0.24967 0.24996 Eigenvalues --- 0.25000 0.25000 0.27635 0.33424 0.33506 Eigenvalues --- 0.33664 0.33685 0.33898 0.33940 0.33981 Eigenvalues --- 0.34000 0.34057 0.34103 0.34327 0.36022 Eigenvalues --- 0.36501 0.37200 0.37688 0.37873 0.38233 Eigenvalues --- 0.38417 0.40034 0.41277 0.41500 0.44040 Eigenvalues --- 0.44237 0.46851 0.47551 0.47737 0.48531 Eigenvalues --- 0.49428 0.51033 0.60394 0.69575 0.71776 RFO step: Lambda=-1.99958341D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.12386036 RMS(Int)= 0.00622634 Iteration 2 RMS(Cart)= 0.01324593 RMS(Int)= 0.00153256 Iteration 3 RMS(Cart)= 0.00006747 RMS(Int)= 0.00153220 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00153220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92943 -0.01261 0.00000 -0.01500 -0.01500 2.91443 R2 2.69565 -0.01328 0.00000 -0.01223 -0.01223 2.68341 R3 2.66172 0.01489 0.00000 0.01313 0.01313 2.67486 R4 2.08314 -0.01641 0.00000 -0.01740 -0.01740 2.06574 R5 2.08171 -0.01114 0.00000 -0.01180 -0.01180 2.06992 R6 2.07901 -0.01084 0.00000 -0.01145 -0.01145 2.06756 R7 2.07865 -0.01388 0.00000 -0.01465 -0.01465 2.06400 R8 1.89883 -0.05435 0.00000 -0.04605 -0.04605 1.85278 R9 2.70364 -0.01663 0.00000 -0.01465 -0.01458 2.68906 R10 2.73324 -0.05858 0.00000 -0.05954 -0.05936 2.67388 R11 2.69854 -0.17969 0.00000 -0.16612 -0.16612 2.53242 R12 2.70317 -0.00709 0.00000 -0.00477 -0.00470 2.69847 R13 2.44881 0.07149 0.00000 0.05053 0.05047 2.49927 R14 2.42376 0.00922 0.00000 0.00427 0.00432 2.42807 R15 2.01521 0.00201 0.00000 0.00198 0.00198 2.01719 R16 2.59311 -0.00572 0.00000 -0.00731 -0.00735 2.58576 R17 2.59381 -0.02184 0.00000 -0.01745 -0.01752 2.57630 R18 2.60280 -0.02691 0.00000 -0.01926 -0.01939 2.58340 R19 2.41290 0.00201 0.00000 0.00087 0.00077 2.41367 R20 2.74091 -0.02985 0.00000 -0.03269 -0.03266 2.70825 R21 2.60447 -0.00859 0.00000 -0.00701 -0.00701 2.59746 R22 1.85537 0.00905 0.00000 0.00722 0.00722 1.86259 R23 2.66407 -0.10109 0.00000 -0.08942 -0.08942 2.57464 R24 2.74027 -0.02078 0.00000 -0.02022 -0.02022 2.72005 R25 2.07235 -0.01364 0.00000 -0.01429 -0.01429 2.05805 R26 2.77347 0.00811 0.00000 0.00820 0.00820 2.78167 R27 2.75546 0.01441 0.00000 0.01428 0.01428 2.76973 R28 2.06782 -0.00911 0.00000 -0.00950 -0.00950 2.05832 R29 2.07361 -0.01508 0.00000 -0.01583 -0.01583 2.05778 R30 2.07157 -0.00774 0.00000 -0.00810 -0.00810 2.06347 R31 2.07431 -0.01184 0.00000 -0.01244 -0.01244 2.06187 R32 2.07330 -0.00753 0.00000 -0.00790 -0.00790 2.06539 R33 2.07503 -0.01089 0.00000 -0.01145 -0.01145 2.06358 A1 1.88152 0.00636 0.00000 0.01240 0.01236 1.89388 A2 1.92748 0.00584 0.00000 0.00950 0.00948 1.93696 A3 1.93475 -0.00052 0.00000 -0.00008 -0.00005 1.93470 A4 1.86772 -0.00277 0.00000 -0.00257 -0.00270 1.86501 A5 1.91889 -0.00071 0.00000 -0.00181 -0.00188 1.91701 A6 1.93164 -0.00791 0.00000 -0.01678 -0.01678 1.91485 A7 1.91171 0.00159 0.00000 0.00239 0.00238 1.91409 A8 1.91424 0.00381 0.00000 0.00610 0.00609 1.92033 A9 1.90812 -0.00048 0.00000 -0.00074 -0.00074 1.90738 A10 1.90799 -0.00279 0.00000 -0.00444 -0.00445 1.90355 A11 1.91222 -0.00094 0.00000 -0.00167 -0.00167 1.91055 A12 1.90953 -0.00120 0.00000 -0.00165 -0.00165 1.90787 A13 1.92210 -0.00571 0.00000 -0.00899 -0.00899 1.91311 A14 1.95926 -0.00269 0.00000 0.00136 0.00066 1.95992 A15 2.05010 0.02472 0.00000 0.04498 0.04422 2.09432 A16 2.05815 -0.00042 0.00000 0.00727 0.00538 2.06353 A17 2.25939 0.03396 0.00000 0.03624 0.03619 2.29558 A18 2.13997 -0.01520 0.00000 -0.01804 -0.01801 2.12196 A19 1.88379 -0.01874 0.00000 -0.01817 -0.01816 1.86563 A20 1.89846 0.00406 0.00000 0.00660 0.00667 1.90513 A21 2.18764 0.00575 0.00000 0.00895 0.00890 2.19654 A22 2.19708 -0.00980 0.00000 -0.01552 -0.01557 2.18151 A23 1.86616 0.00965 0.00000 0.00504 0.00503 1.87119 A24 2.18419 -0.01423 0.00000 -0.01717 -0.01713 2.16706 A25 2.18060 0.00972 0.00000 0.01318 0.01324 2.19384 A26 1.91219 0.00445 0.00000 0.00378 0.00368 1.91587 A27 1.86407 0.00064 0.00000 0.00288 0.00287 1.86694 A28 2.16376 0.00453 0.00000 0.01068 0.01058 2.17434 A29 2.25532 -0.00519 0.00000 -0.01360 -0.01349 2.24183 A30 2.07632 -0.02135 0.00000 -0.02254 -0.02279 2.05353 A31 2.11650 0.00987 0.00000 0.00719 0.00717 2.12367 A32 2.05366 -0.01408 0.00000 -0.01511 -0.01513 2.03853 A33 2.11302 0.00419 0.00000 0.00789 0.00787 2.12089 A34 2.08760 0.02807 0.00000 0.02905 0.02944 2.11704 A35 2.07965 -0.02350 0.00000 -0.02944 -0.02964 2.05001 A36 2.11539 -0.00459 0.00000 0.00045 0.00027 2.11566 A37 2.09995 0.02880 0.00000 0.03626 0.03626 2.13621 A38 1.85887 0.11147 0.00000 0.15657 0.14846 2.00734 A39 1.91166 0.00788 0.00000 0.04718 0.03566 1.94732 A40 1.90238 0.01169 0.00000 0.04622 0.03603 1.93842 A41 1.91017 0.01314 0.00000 0.02462 0.02451 1.93468 A42 1.90514 0.00420 0.00000 0.01069 0.01049 1.91563 A43 1.90618 -0.00312 0.00000 -0.00054 -0.00085 1.90533 A44 1.90868 -0.00307 0.00000 -0.00528 -0.00528 1.90341 A45 1.91828 -0.00164 0.00000 -0.00250 -0.00251 1.91576 A46 1.90502 0.00914 0.00000 0.01473 0.01473 1.91975 A47 1.90890 0.00062 0.00000 0.00029 0.00028 1.90917 A48 1.91643 -0.00351 0.00000 -0.00571 -0.00569 1.91074 A49 1.90651 -0.00153 0.00000 -0.00154 -0.00156 1.90495 A50 1.90987 -0.00156 0.00000 -0.00300 -0.00301 1.90685 A51 1.90700 0.01374 0.00000 0.02227 0.02223 1.92923 A52 1.91149 0.00048 0.00000 0.00065 0.00060 1.91210 A53 1.91436 -0.00555 0.00000 -0.00853 -0.00854 1.90582 A54 1.91046 -0.00285 0.00000 -0.00578 -0.00579 1.90467 A55 1.91062 -0.00423 0.00000 -0.00556 -0.00564 1.90498 D1 1.07267 -0.00031 0.00000 -0.00138 -0.00142 1.07125 D2 -3.11648 -0.00041 0.00000 -0.00160 -0.00163 -3.11811 D3 -1.02278 0.00016 0.00000 -0.00035 -0.00038 -1.02316 D4 3.10754 0.00322 0.00000 0.00788 0.00791 3.11545 D5 -1.08162 0.00312 0.00000 0.00767 0.00770 -1.07391 D6 1.01208 0.00369 0.00000 0.00892 0.00895 1.02104 D7 -1.02832 -0.00314 0.00000 -0.00693 -0.00693 -1.03525 D8 1.06571 -0.00324 0.00000 -0.00714 -0.00714 1.05857 D9 -3.12377 -0.00267 0.00000 -0.00589 -0.00589 -3.12966 D10 -1.04591 0.00195 0.00000 0.00328 0.00327 -1.04264 D11 -3.11937 -0.00677 0.00000 -0.01302 -0.01302 -3.13239 D12 1.06502 0.00482 0.00000 0.00975 0.00976 1.07478 D13 -0.86489 -0.00310 0.00000 -0.00665 -0.00671 -0.87159 D14 2.40882 -0.00274 0.00000 -0.00475 -0.00471 2.40411 D15 1.17854 0.00602 0.00000 0.01174 0.01165 1.19019 D16 -1.83094 0.00638 0.00000 0.01364 0.01365 -1.81729 D17 -3.01403 -0.00103 0.00000 -0.00155 -0.00156 -3.01558 D18 0.25968 -0.00067 0.00000 0.00035 0.00044 0.26012 D19 2.97227 0.01267 0.00000 0.03011 0.03020 3.00247 D20 -0.17925 0.01468 0.00000 0.03383 0.03379 -0.14546 D21 0.50208 -0.01540 0.00000 -0.04332 -0.04418 0.45789 D22 -2.64944 -0.01340 0.00000 -0.03960 -0.04059 -2.69003 D23 0.22833 -0.01351 0.00000 -0.03466 -0.03503 0.19330 D24 -2.94825 -0.01389 0.00000 -0.03292 -0.03307 -2.98132 D25 2.69516 0.02521 0.00000 0.05490 0.05423 2.74938 D26 -0.48143 0.02484 0.00000 0.05664 0.05619 -0.42523 D27 3.12246 0.00425 0.00000 0.00994 0.00995 3.13241 D28 -0.01436 0.00142 0.00000 0.00275 0.00262 -0.01174 D29 -0.01034 0.00250 0.00000 0.00670 0.00680 -0.00354 D30 3.13602 -0.00033 0.00000 -0.00049 -0.00053 3.13549 D31 -3.11982 -0.00537 0.00000 -0.01231 -0.01221 -3.13203 D32 0.02966 -0.00330 0.00000 -0.00852 -0.00855 0.02111 D33 0.01372 -0.00347 0.00000 -0.00900 -0.00911 0.00461 D34 -3.11998 -0.00140 0.00000 -0.00521 -0.00545 -3.12543 D35 0.00215 -0.00011 0.00000 -0.00108 -0.00126 0.00089 D36 3.13894 0.00279 0.00000 0.00624 0.00608 -3.13817 D37 -3.02041 -0.00207 0.00000 -0.00355 -0.00351 -3.02393 D38 0.00633 -0.00179 0.00000 -0.00430 -0.00431 0.00202 D39 3.01417 0.00176 0.00000 0.00533 0.00532 3.01950 D40 -0.13587 -0.00039 0.00000 0.00143 0.00163 -0.13424 D41 -0.01286 0.00341 0.00000 0.00852 0.00860 -0.00426 D42 3.12029 0.00126 0.00000 0.00462 0.00490 3.12519 D43 0.08200 -0.00730 0.00000 -0.01555 -0.01535 0.06665 D44 -3.04984 -0.00479 0.00000 -0.01098 -0.01099 -3.06084 D45 -0.02148 0.00178 0.00000 0.00696 0.00726 -0.01422 D46 3.12217 0.00762 0.00000 0.02010 0.02009 -3.14092 D47 -0.14168 0.00686 0.00000 0.01775 0.01766 -0.12402 D48 3.03564 0.00762 0.00000 0.01657 0.01620 3.05184 D49 2.99778 0.00080 0.00000 0.00414 0.00420 3.00198 D50 -0.10808 0.00156 0.00000 0.00296 0.00274 -0.10534 D51 3.04242 -0.00387 0.00000 -0.00902 -0.00887 3.03355 D52 -0.09712 0.00196 0.00000 0.00410 0.00395 -0.09317 D53 -1.81118 -0.06940 0.00000 -0.16048 -0.16389 -1.97507 D54 0.24367 0.01057 0.00000 0.00589 0.00929 0.25297 D55 -1.07003 0.04528 0.00000 0.10306 0.10622 -0.96381 D56 3.12781 0.03868 0.00000 0.08255 0.08546 -3.06991 D57 -3.13100 -0.03121 0.00000 -0.06241 -0.06532 3.08686 D58 1.06684 -0.03780 0.00000 -0.08291 -0.08608 0.98076 D59 -3.13527 -0.00655 0.00000 -0.01608 -0.01608 3.13184 D60 1.05217 -0.00438 0.00000 -0.01162 -0.01164 1.04053 D61 -1.03839 -0.00714 0.00000 -0.01728 -0.01732 -1.05571 D62 -1.05056 0.00457 0.00000 0.01138 0.01141 -1.03915 D63 3.13687 0.00674 0.00000 0.01584 0.01586 -3.13046 D64 1.04631 0.00398 0.00000 0.01017 0.01018 1.05649 D65 3.13919 0.01087 0.00000 0.02388 0.02385 -3.12015 D66 1.04292 0.01022 0.00000 0.02253 0.02253 1.06545 D67 -1.04976 0.00672 0.00000 0.01535 0.01530 -1.03446 D68 1.05137 -0.00576 0.00000 -0.01213 -0.01210 1.03927 D69 -1.04489 -0.00641 0.00000 -0.01348 -0.01343 -1.05832 D70 -3.13757 -0.00991 0.00000 -0.02065 -0.02065 3.12496 Item Value Threshold Converged? Maximum Force 0.179685 0.000450 NO RMS Force 0.024312 0.000300 NO Maximum Displacement 0.465046 0.001800 NO RMS Displacement 0.119046 0.001200 NO Predicted change in Energy=-9.761765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.135575 -5.031507 1.835827 2 6 0 6.952812 -5.895649 3.100103 3 8 0 7.178391 -5.889809 0.705389 4 6 0 4.578390 -1.116140 0.647786 5 6 0 4.863392 -2.445626 1.067471 6 6 0 4.008369 -3.557034 1.337281 7 7 0 4.724962 -4.566502 1.681360 8 7 0 6.032416 -4.164062 1.651045 9 6 0 6.103582 -2.855613 1.274838 10 7 0 7.213725 -2.069622 1.138080 11 6 0 7.036047 -0.836104 0.858336 12 7 0 5.724947 -0.287409 0.674338 13 1 0 8.058019 -4.447788 1.893529 14 1 0 7.804218 -6.576335 3.207682 15 1 0 6.892543 -5.255976 3.985683 16 1 0 6.031895 -6.475997 3.010338 17 1 0 7.926916 -6.516505 0.796159 18 7 0 8.164140 -0.062369 0.724060 19 1 0 2.943102 -3.557355 1.269045 20 1 0 5.590726 0.678751 0.532904 21 8 0 3.390583 -0.564210 0.931250 22 6 0 8.114873 1.233900 0.307518 23 7 0 8.715784 1.483836 -0.976335 24 1 0 7.101042 1.629531 0.348838 25 6 0 10.110522 1.013932 -1.002369 26 6 0 8.686467 2.920331 -1.265889 27 1 0 10.532806 1.207838 -1.987493 28 1 0 10.142666 -0.055435 -0.799403 29 1 0 10.695880 1.539886 -0.245361 30 1 0 9.123777 3.098092 -2.249583 31 1 0 9.254661 3.474580 -0.514541 32 1 0 7.652770 3.272368 -1.264888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542251 0.000000 3 O 1.420002 2.405322 0.000000 4 C 4.825012 5.873282 5.436105 0.000000 5 C 3.527034 4.516628 4.165659 1.422988 0.000000 6 C 3.493141 4.152878 3.986246 2.599672 1.427967 7 N 2.459907 2.956818 2.953467 3.604824 2.212270 8 N 1.415474 2.438297 2.277218 3.522861 2.158749 9 C 2.472697 3.646176 3.268918 2.396909 1.322559 10 N 3.043965 4.307678 3.844775 2.845085 2.381267 11 C 4.308921 5.534568 5.058022 2.482505 2.711960 12 N 5.083837 6.232523 5.787948 1.414954 2.356848 13 H 1.093142 2.184858 2.065150 4.975900 3.859620 14 H 2.171535 1.095354 2.669166 6.839062 5.503792 15 H 2.175162 1.094105 3.353175 5.799578 4.531168 16 H 2.164287 1.092222 2.640238 6.035097 4.624286 17 H 1.977966 2.577305 0.980447 6.355988 5.102043 18 N 5.194834 6.414051 5.910254 3.738162 4.085680 19 H 4.480089 4.989806 4.867825 3.003275 2.228023 20 H 6.057327 7.188082 6.759912 2.063894 3.252155 21 O 5.899150 6.768873 6.539151 1.340099 2.393209 22 C 6.523042 7.744636 7.196008 4.259717 4.968760 23 N 7.270145 8.612910 7.717669 5.149337 5.870157 24 H 6.825082 8.013723 7.528185 3.740569 4.704297 25 C 7.311155 8.633870 7.692559 6.153430 6.617035 26 C 8.675115 9.989442 9.153075 6.068900 6.989561 27 H 8.067737 9.442432 8.299416 6.913801 7.404246 28 H 6.383442 7.712939 6.715002 5.846420 6.088429 29 H 7.758242 8.971615 8.275084 6.728735 7.185106 30 H 9.313103 10.687357 9.659127 6.842152 7.738639 31 H 9.075696 10.303657 9.669069 6.655316 7.538889 32 H 8.878979 10.178194 9.383630 5.689388 6.776134 6 7 8 9 10 6 C 0.000000 7 N 1.284882 0.000000 8 N 2.136281 1.368324 0.000000 9 C 2.210386 2.234501 1.363317 0.000000 10 N 3.539263 3.567002 2.458720 1.367078 0.000000 11 C 4.098741 4.464790 3.565244 2.263047 1.277259 12 N 3.751878 4.508293 4.009605 2.664515 2.368079 13 H 4.183601 3.341912 2.059701 2.595693 2.634239 14 H 5.198370 3.981319 3.373643 4.524579 4.994237 15 H 4.268359 3.237852 2.717099 3.705790 4.285423 16 H 3.926082 2.668412 2.681925 4.015504 4.931350 17 H 4.940272 3.852090 3.139100 4.117743 4.516671 18 N 5.464353 5.747311 4.714598 3.514466 2.259151 19 H 1.067451 2.088878 3.171416 3.237455 4.524237 20 H 4.592685 5.438859 4.989807 3.647632 3.248679 21 O 3.082778 4.285041 4.522866 3.567765 4.114056 22 C 6.393500 6.857376 5.939671 4.658876 3.523515 23 N 7.274816 7.719883 6.782503 5.542761 4.399318 24 H 6.118995 6.768471 6.033525 4.687102 3.784089 25 C 7.975209 8.206576 7.105151 6.017858 4.741440 26 C 8.403413 8.968415 8.108089 6.818220 5.731288 27 H 8.736499 8.974104 7.896188 6.839040 5.614913 28 H 7.379446 7.473649 6.307113 5.334574 4.048393 29 H 8.556060 8.755118 7.607843 6.536101 5.202678 30 H 9.128181 9.672015 8.803992 7.549154 6.467597 31 H 8.966405 9.486788 8.568633 7.294006 6.134716 32 H 8.166620 8.871321 8.150381 6.811927 5.874000 11 12 13 14 15 11 C 0.000000 12 N 1.433145 0.000000 13 H 3.893625 4.923252 0.000000 14 H 6.249781 7.091671 2.514383 0.000000 15 H 5.416286 6.083991 2.527570 1.783196 0.000000 16 H 6.119463 6.621913 3.076698 1.786097 1.783386 17 H 5.750171 6.607961 2.345420 2.415384 3.582168 18 N 1.374515 2.450056 4.539914 6.980665 6.263281 19 H 4.932148 4.334154 5.229267 6.041772 5.085619 20 H 2.118878 0.985639 5.849807 8.043026 6.988376 21 O 3.656316 2.364715 6.147611 7.797947 6.603480 22 C 2.398372 2.856691 5.899174 8.337100 7.559198 23 N 3.401420 3.848004 6.622156 9.127065 8.565681 24 H 2.518565 2.382067 6.343160 8.718009 7.789757 25 C 4.041936 4.872176 6.513784 8.980853 8.634106 26 C 4.620284 4.777517 8.041520 10.534603 9.881759 27 H 4.950128 5.695315 7.291983 9.748251 9.524245 28 H 3.606748 4.662828 5.557914 8.002950 7.778559 29 H 4.500873 5.375410 6.883706 9.282147 8.862891 30 H 5.430992 5.618093 8.674187 11.185594 10.660553 31 H 5.038753 5.293852 8.366282 10.815712 10.102188 32 H 4.665616 4.488776 8.351087 10.817753 10.043858 16 17 18 19 20 16 H 0.000000 17 H 2.914676 0.000000 18 N 7.134995 6.458896 0.000000 19 H 4.592517 5.815376 6.306439 0.000000 20 H 7.584374 7.569597 2.684820 5.049397 0.000000 21 O 6.800615 7.485077 4.804333 3.045203 2.558175 22 C 8.431284 7.768068 1.362442 7.115327 2.594284 23 N 9.298159 8.232223 2.363558 7.986188 3.562577 24 H 8.598037 8.200003 2.033099 6.711112 1.794134 25 C 9.425287 8.044272 2.815560 8.799312 4.785182 26 C 10.659448 9.689315 3.623426 9.020673 4.224210 27 H 10.211652 8.614224 3.817922 9.534973 5.572835 28 H 8.522687 7.014328 2.497109 8.268957 4.799399 29 H 9.828871 8.582386 3.149080 9.401110 5.235442 30 H 11.352959 10.156253 4.444318 9.740454 5.106652 31 H 11.037435 10.163789 3.902996 9.615876 4.726332 32 H 10.767331 10.007253 3.916361 8.674498 3.769739 21 22 23 24 25 21 O 0.000000 22 C 5.093247 0.000000 23 N 6.015907 1.439389 0.000000 24 H 4.349622 1.089075 2.093968 0.000000 25 C 7.168472 2.397248 1.471999 3.355844 0.000000 26 C 6.709384 2.376210 1.465680 2.605202 2.394103 27 H 7.916474 3.333789 2.097661 4.172921 1.089217 28 H 6.988894 2.645676 2.106336 3.661836 1.088932 29 H 7.692789 2.657235 2.111456 3.644718 1.091940 30 H 7.509971 3.321424 2.096053 3.605540 2.621627 31 H 7.265641 2.644908 2.113458 2.964406 2.650521 32 H 6.140732 2.615598 2.100502 2.368001 3.348133 26 27 28 29 30 26 C 0.000000 27 H 2.619601 0.000000 28 H 3.345640 1.777534 0.000000 29 H 2.642886 1.780976 1.777092 0.000000 30 H 1.091097 2.372153 3.617442 2.986037 0.000000 31 H 1.092960 2.990211 3.651123 2.427470 1.780237 32 H 1.091999 3.616497 4.182169 3.647116 1.778724 31 32 31 H 0.000000 32 H 1.780440 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017642 -1.630833 -0.089224 2 6 0 4.255004 -1.768837 -0.999404 3 8 0 3.379558 -2.024120 1.226354 4 6 0 0.118041 2.211620 0.240332 5 6 0 1.316384 1.445431 0.197644 6 6 0 2.682033 1.811989 0.396966 7 7 0 3.421602 0.769235 0.268038 8 7 0 2.592821 -0.282799 -0.012423 9 6 0 1.299951 0.147559 -0.056170 10 7 0 0.171397 -0.576941 -0.321441 11 6 0 -0.935278 0.056160 -0.397901 12 7 0 -1.007013 1.473346 -0.197047 13 1 0 2.197032 -2.256016 -0.450757 14 1 0 4.581111 -2.814270 -1.022285 15 1 0 4.009618 -1.448673 -2.016432 16 1 0 5.061548 -1.144427 -0.608831 17 1 0 3.689699 -2.954187 1.218225 18 7 0 -2.058716 -0.689570 -0.664478 19 1 0 3.040398 2.793355 0.615929 20 1 0 -1.849972 1.966264 -0.330966 21 8 0 0.153594 3.525934 -0.018856 22 6 0 -3.311218 -0.153612 -0.649077 23 7 0 -4.167710 -0.638310 0.401318 24 1 0 -3.281097 0.935005 -0.658540 25 6 0 -4.263973 -2.106662 0.363175 26 6 0 -5.507994 -0.064150 0.252336 27 1 0 -4.909169 -2.441956 1.174159 28 1 0 -3.274066 -2.543865 0.484464 29 1 0 -4.683052 -2.428640 -0.592354 30 1 0 -6.143978 -0.419494 1.064584 31 1 0 -5.947532 -0.359513 -0.703764 32 1 0 -5.445979 1.025181 0.296752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7254373 0.2222351 0.1787480 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1310.4472881828 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000988 0.001197 0.005939 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.089435841 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006160264 -0.041329496 0.005883419 2 6 0.000460222 0.007325544 -0.001493725 3 8 0.027148891 -0.011015867 0.005203616 4 6 -0.106993012 0.090854351 0.120998266 5 6 -0.057142346 0.008232439 -0.034910352 6 6 0.016650125 0.009930318 -0.002785754 7 7 0.007035834 -0.010437449 0.002628732 8 7 -0.002889709 0.039178217 -0.005411473 9 6 0.041626081 -0.013599646 -0.002345452 10 7 0.004914953 -0.017085262 0.006585973 11 6 -0.029005699 0.022932894 0.017922350 12 7 0.016686689 -0.051998813 -0.017499707 13 1 -0.012711417 0.001768743 -0.000855851 14 1 -0.005497338 0.004210602 0.000456573 15 1 0.000948732 -0.005660255 -0.004256515 16 1 0.007403417 0.003909356 0.000955337 17 1 -0.025466900 0.022248964 -0.001730638 18 7 0.020007312 0.087224654 -0.029501818 19 1 -0.001604763 -0.006420720 0.002343173 20 1 -0.007399269 0.005751509 -0.000265851 21 8 0.123895983 -0.052726024 -0.067142210 22 6 -0.069170356 -0.156715950 -0.064814156 23 7 0.028948372 0.036845788 0.076116646 24 1 0.018989675 0.029347549 0.010576145 25 6 0.002700492 -0.012528984 -0.007468375 26 6 -0.002979676 0.005537193 -0.005562339 27 1 -0.002886863 -0.000760851 0.004979939 28 1 -0.001022340 0.008088890 -0.001393217 29 1 0.000723570 -0.002892115 -0.005355383 30 1 -0.004448308 -0.000902104 0.006142836 31 1 -0.001827609 0.001825962 -0.006800168 32 1 0.006744991 -0.001139435 -0.001200022 ------------------------------------------------------------------- Cartesian Forces: Max 0.156715950 RMS 0.036456660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145734072 RMS 0.018285144 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.87D-02 DEPred=-9.76D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2098D+00 Trust test= 1.01D+00 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.585 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15158460 RMS(Int)= 0.02090346 Iteration 2 RMS(Cart)= 0.07546644 RMS(Int)= 0.00828436 Iteration 3 RMS(Cart)= 0.00566597 RMS(Int)= 0.00802258 Iteration 4 RMS(Cart)= 0.00015725 RMS(Int)= 0.00802250 Iteration 5 RMS(Cart)= 0.00000493 RMS(Int)= 0.00802250 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00802250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91443 -0.00943 -0.03000 0.00000 -0.03000 2.88443 R2 2.68341 -0.00950 -0.02446 0.00000 -0.02446 2.65895 R3 2.67486 0.01070 0.02627 0.00000 0.02627 2.70113 R4 2.06574 -0.00983 -0.03480 0.00000 -0.03480 2.03094 R5 2.06992 -0.00684 -0.02359 0.00000 -0.02359 2.04633 R6 2.06756 -0.00681 -0.02290 0.00000 -0.02290 2.04466 R7 2.06400 -0.00840 -0.02930 0.00000 -0.02930 2.03470 R8 1.85278 -0.03382 -0.09211 0.00000 -0.09211 1.76067 R9 2.68906 -0.00303 -0.02916 0.00000 -0.02868 2.66038 R10 2.67388 -0.02943 -0.11872 0.00000 -0.11764 2.55624 R11 2.53242 -0.14573 -0.33224 0.00000 -0.33224 2.20018 R12 2.69847 -0.00570 -0.00940 0.00000 -0.00901 2.68945 R13 2.49927 0.04097 0.10093 0.00000 0.10046 2.59974 R14 2.42807 0.00549 0.00863 0.00000 0.00888 2.43696 R15 2.01719 0.00145 0.00396 0.00000 0.00396 2.02115 R16 2.58576 -0.00634 -0.01470 0.00000 -0.01493 2.57083 R17 2.57630 -0.01667 -0.03503 0.00000 -0.03543 2.54086 R18 2.58340 -0.01413 -0.03878 0.00000 -0.03971 2.54369 R19 2.41367 0.00322 0.00153 0.00000 0.00096 2.41463 R20 2.70825 -0.02720 -0.06532 0.00000 -0.06499 2.64326 R21 2.59746 -0.00451 -0.01402 0.00000 -0.01402 2.58344 R22 1.86259 0.00668 0.01443 0.00000 0.01443 1.87702 R23 2.57464 -0.08948 -0.17885 0.00000 -0.17885 2.39579 R24 2.72005 -0.03628 -0.04044 0.00000 -0.04044 2.67961 R25 2.05805 -0.00662 -0.02859 0.00000 -0.02859 2.02947 R26 2.78167 0.00229 0.01641 0.00000 0.01641 2.79808 R27 2.76973 0.00673 0.02855 0.00000 0.02855 2.79829 R28 2.05832 -0.00576 -0.01900 0.00000 -0.01900 2.03933 R29 2.05778 -0.00823 -0.03166 0.00000 -0.03166 2.02612 R30 2.06347 -0.00472 -0.01621 0.00000 -0.01621 2.04726 R31 2.06187 -0.00747 -0.02488 0.00000 -0.02488 2.03699 R32 2.06539 -0.00470 -0.01580 0.00000 -0.01580 2.04959 R33 2.06358 -0.00675 -0.02290 0.00000 -0.02290 2.04068 A1 1.89388 0.00513 0.02472 0.00000 0.02450 1.91838 A2 1.93696 0.00319 0.01896 0.00000 0.01883 1.95578 A3 1.93470 0.00014 -0.00009 0.00000 0.00009 1.93479 A4 1.86501 -0.00130 -0.00540 0.00000 -0.00620 1.85881 A5 1.91701 -0.00076 -0.00376 0.00000 -0.00420 1.91281 A6 1.91485 -0.00635 -0.03357 0.00000 -0.03362 1.88123 A7 1.91409 0.00076 0.00477 0.00000 0.00475 1.91884 A8 1.92033 0.00271 0.01219 0.00000 0.01216 1.93249 A9 1.90738 0.00020 -0.00147 0.00000 -0.00148 1.90590 A10 1.90355 -0.00196 -0.00889 0.00000 -0.00894 1.89461 A11 1.91055 -0.00076 -0.00333 0.00000 -0.00333 1.90722 A12 1.90787 -0.00097 -0.00330 0.00000 -0.00332 1.90456 A13 1.91311 -0.00292 -0.01797 0.00000 -0.01797 1.89514 A14 1.95992 -0.00408 0.00132 0.00000 -0.00321 1.95672 A15 2.09432 0.02267 0.08843 0.00000 0.08351 2.17783 A16 2.06353 -0.00062 0.01077 0.00000 -0.00015 2.06338 A17 2.29558 0.02436 0.07238 0.00000 0.07199 2.36757 A18 2.12196 -0.01171 -0.03602 0.00000 -0.03566 2.08630 A19 1.86563 -0.01264 -0.03632 0.00000 -0.03632 1.82931 A20 1.90513 0.00450 0.01334 0.00000 0.01376 1.91890 A21 2.19654 0.00466 0.01781 0.00000 0.01751 2.21404 A22 2.18151 -0.00916 -0.03114 0.00000 -0.03141 2.15010 A23 1.87119 0.00255 0.01006 0.00000 0.00998 1.88117 A24 2.16706 -0.01171 -0.03427 0.00000 -0.03405 2.13301 A25 2.19384 0.00627 0.02648 0.00000 0.02682 2.22065 A26 1.91587 0.00537 0.00737 0.00000 0.00675 1.92262 A27 1.86694 0.00023 0.00574 0.00000 0.00571 1.87266 A28 2.17434 0.00533 0.02117 0.00000 0.02047 2.19481 A29 2.24183 -0.00557 -0.02698 0.00000 -0.02627 2.21556 A30 2.05353 -0.01429 -0.04559 0.00000 -0.04715 2.00638 A31 2.12367 0.00692 0.01434 0.00000 0.01436 2.13802 A32 2.03853 -0.00352 -0.03027 0.00000 -0.03045 2.00808 A33 2.12089 -0.00345 0.01573 0.00000 0.01552 2.13641 A34 2.11704 0.02028 0.05888 0.00000 0.06127 2.17830 A35 2.05001 -0.01597 -0.05929 0.00000 -0.06053 1.98948 A36 2.11566 -0.00429 0.00053 0.00000 -0.00059 2.11507 A37 2.13621 0.01262 0.07252 0.00000 0.07252 2.20873 A38 2.00734 0.05098 0.29693 0.00000 0.24492 2.25226 A39 1.94732 0.01319 0.07131 0.00000 0.01234 1.95966 A40 1.93842 0.00242 0.07206 0.00000 0.01519 1.95360 A41 1.93468 0.00621 0.04902 0.00000 0.04840 1.98308 A42 1.91563 0.00412 0.02098 0.00000 0.01979 1.93542 A43 1.90533 0.00192 -0.00170 0.00000 -0.00352 1.90181 A44 1.90341 -0.00218 -0.01055 0.00000 -0.01055 1.89286 A45 1.91576 -0.00171 -0.00503 0.00000 -0.00512 1.91064 A46 1.91975 0.00593 0.02946 0.00000 0.02945 1.94920 A47 1.90917 0.00064 0.00056 0.00000 0.00047 1.90964 A48 1.91074 -0.00192 -0.01139 0.00000 -0.01130 1.89944 A49 1.90495 -0.00078 -0.00312 0.00000 -0.00321 1.90174 A50 1.90685 -0.00154 -0.00603 0.00000 -0.00610 1.90076 A51 1.92923 0.00798 0.04446 0.00000 0.04420 1.97342 A52 1.91210 0.00063 0.00121 0.00000 0.00094 1.91304 A53 1.90582 -0.00303 -0.01708 0.00000 -0.01716 1.88867 A54 1.90467 -0.00194 -0.01158 0.00000 -0.01164 1.89303 A55 1.90498 -0.00221 -0.01127 0.00000 -0.01169 1.89329 D1 1.07125 -0.00030 -0.00283 0.00000 -0.00303 1.06822 D2 -3.11811 -0.00055 -0.00326 0.00000 -0.00344 -3.12155 D3 -1.02316 0.00006 -0.00075 0.00000 -0.00094 -1.02410 D4 3.11545 0.00304 0.01583 0.00000 0.01601 3.13146 D5 -1.07391 0.00280 0.01540 0.00000 0.01561 -1.05831 D6 1.02104 0.00340 0.01791 0.00000 0.01811 1.03914 D7 -1.03525 -0.00275 -0.01386 0.00000 -0.01388 -1.04913 D8 1.05857 -0.00299 -0.01429 0.00000 -0.01428 1.04429 D9 -3.12966 -0.00239 -0.01179 0.00000 -0.01179 -3.14145 D10 -1.04264 0.00099 0.00654 0.00000 0.00649 -1.03615 D11 -3.13239 -0.00484 -0.02604 0.00000 -0.02601 3.12478 D12 1.07478 0.00392 0.01951 0.00000 0.01954 1.09432 D13 -0.87159 -0.00250 -0.01341 0.00000 -0.01374 -0.88533 D14 2.40411 -0.00220 -0.00942 0.00000 -0.00914 2.39497 D15 1.19019 0.00465 0.02331 0.00000 0.02276 1.21295 D16 -1.81729 0.00495 0.02730 0.00000 0.02736 -1.78993 D17 -3.01558 -0.00047 -0.00312 0.00000 -0.00316 -3.01874 D18 0.26012 -0.00016 0.00087 0.00000 0.00144 0.26156 D19 3.00247 0.01179 0.06040 0.00000 0.06068 3.06315 D20 -0.14546 0.01343 0.06758 0.00000 0.06675 -0.07870 D21 0.45789 -0.01613 -0.08837 0.00000 -0.09376 0.36414 D22 -2.69003 -0.01449 -0.08118 0.00000 -0.08769 -2.77772 D23 0.19330 -0.01308 -0.07007 0.00000 -0.07182 0.12148 D24 -2.98132 -0.01265 -0.06613 0.00000 -0.06646 -3.04778 D25 2.74938 0.02305 0.10845 0.00000 0.10302 2.85240 D26 -0.42523 0.02348 0.11239 0.00000 0.10838 -0.31686 D27 3.13241 0.00359 0.01990 0.00000 0.01968 -3.13109 D28 -0.01174 0.00126 0.00525 0.00000 0.00425 -0.00749 D29 -0.00354 0.00215 0.01360 0.00000 0.01428 0.01074 D30 3.13549 -0.00018 -0.00105 0.00000 -0.00115 3.13434 D31 -3.13203 -0.00438 -0.02441 0.00000 -0.02367 3.12749 D32 0.02111 -0.00318 -0.01710 0.00000 -0.01729 0.00382 D33 0.00461 -0.00297 -0.01821 0.00000 -0.01891 -0.01430 D34 -3.12543 -0.00177 -0.01090 0.00000 -0.01253 -3.13796 D35 0.00089 -0.00032 -0.00251 0.00000 -0.00368 -0.00279 D36 -3.13817 0.00197 0.01215 0.00000 0.01100 -3.12718 D37 -3.02393 -0.00154 -0.00703 0.00000 -0.00676 -3.03069 D38 0.00202 -0.00150 -0.00861 0.00000 -0.00865 -0.00663 D39 3.01950 0.00143 0.01064 0.00000 0.01060 3.03009 D40 -0.13424 0.00027 0.00325 0.00000 0.00453 -0.12971 D41 -0.00426 0.00287 0.01719 0.00000 0.01770 0.01344 D42 3.12519 0.00171 0.00981 0.00000 0.01163 3.13682 D43 0.06665 -0.00598 -0.03069 0.00000 -0.02931 0.03734 D44 -3.06084 -0.00458 -0.02199 0.00000 -0.02199 -3.08283 D45 -0.01422 0.00251 0.01452 0.00000 0.01636 0.00214 D46 -3.14092 0.00610 0.04019 0.00000 0.03999 -3.10093 D47 -0.12402 0.00623 0.03533 0.00000 0.03449 -0.08953 D48 3.05184 0.00597 0.03241 0.00000 0.02977 3.08161 D49 3.00198 0.00248 0.00840 0.00000 0.00875 3.01073 D50 -0.10534 0.00223 0.00548 0.00000 0.00403 -0.10131 D51 3.03355 -0.00177 -0.01773 0.00000 -0.01673 3.01682 D52 -0.09317 0.00171 0.00789 0.00000 0.00689 -0.08629 D53 -1.97507 -0.05497 -0.32778 0.00000 -0.33594 -2.31101 D54 0.25297 0.00403 0.01859 0.00000 0.02675 0.27971 D55 -0.96381 0.04006 0.21245 0.00000 0.22151 -0.74230 D56 -3.06991 0.03097 0.17093 0.00000 0.17849 -2.89142 D57 3.08686 -0.02390 -0.13064 0.00000 -0.13821 2.94865 D58 0.98076 -0.03299 -0.17216 0.00000 -0.18122 0.79954 D59 3.13184 -0.00624 -0.03217 0.00000 -0.03221 3.09963 D60 1.04053 -0.00466 -0.02327 0.00000 -0.02339 1.01714 D61 -1.05571 -0.00633 -0.03463 0.00000 -0.03482 -1.09053 D62 -1.03915 0.00408 0.02282 0.00000 0.02301 -1.01614 D63 -3.13046 0.00567 0.03172 0.00000 0.03183 -3.09863 D64 1.05649 0.00399 0.02036 0.00000 0.02040 1.07689 D65 -3.12015 0.00766 0.04770 0.00000 0.04752 -3.07263 D66 1.06545 0.00743 0.04506 0.00000 0.04500 1.11045 D67 -1.03446 0.00474 0.03061 0.00000 0.03028 -1.00418 D68 1.03927 -0.00383 -0.02421 0.00000 -0.02401 1.01526 D69 -1.05832 -0.00406 -0.02685 0.00000 -0.02653 -1.08485 D70 3.12496 -0.00675 -0.04130 0.00000 -0.04125 3.08371 Item Value Threshold Converged? Maximum Force 0.145734 0.000450 NO RMS Force 0.018285 0.000300 NO Maximum Displacement 0.622937 0.001800 NO RMS Displacement 0.181489 0.001200 NO Predicted change in Energy=-1.111913D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.116252 -5.039817 1.855051 2 6 0 7.017056 -5.848855 3.145569 3 8 0 7.102423 -5.904437 0.745074 4 6 0 4.480115 -1.135598 0.712387 5 6 0 4.741936 -2.454710 1.128709 6 6 0 3.953770 -3.587481 1.476720 7 7 0 4.719298 -4.571631 1.806021 8 7 0 6.008234 -4.151708 1.691741 9 6 0 6.044074 -2.874718 1.272369 10 7 0 7.140815 -2.126114 1.051826 11 6 0 6.908583 -0.914433 0.719281 12 7 0 5.612055 -0.404111 0.596429 13 1 0 8.014557 -4.449991 1.841329 14 1 0 7.866051 -6.515759 3.229560 15 1 0 7.006343 -5.194941 4.007534 16 1 0 6.109791 -6.428501 3.131263 17 1 0 7.824639 -6.488901 0.814953 18 7 0 8.019515 -0.165908 0.446347 19 1 0 2.885925 -3.645861 1.491737 20 1 0 5.454123 0.553698 0.386054 21 8 0 3.475598 -0.572270 0.883181 22 6 0 8.039891 1.011985 -0.022126 23 7 0 8.813781 1.535856 -1.088593 24 1 0 7.085874 1.498600 0.057991 25 6 0 10.223322 1.082553 -1.077302 26 6 0 8.784321 3.016347 -1.084815 27 1 0 10.721255 1.493585 -1.942006 28 1 0 10.254792 0.011828 -1.123365 29 1 0 10.742544 1.411946 -0.185345 30 1 0 9.322778 3.378585 -1.945502 31 1 0 9.233964 3.448098 -0.197254 32 1 0 7.762327 3.358666 -1.151816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526375 0.000000 3 O 1.407057 2.402656 0.000000 4 C 4.847456 5.879731 5.442371 0.000000 5 C 3.584373 4.556766 4.197582 1.407811 0.000000 6 C 3.500530 4.157234 3.977136 2.621636 1.423197 7 N 2.442743 2.950489 2.929380 3.613803 2.222751 8 N 1.429375 2.451866 2.272772 3.520114 2.190963 9 C 2.485305 3.647063 3.252283 2.405013 1.375721 10 N 3.022489 4.272924 3.790949 2.859312 2.422500 11 C 4.283911 5.499742 4.993835 2.438528 2.689692 12 N 5.033538 6.173927 5.700603 1.352703 2.290280 13 H 1.074725 2.157051 2.036953 4.975138 3.898593 14 H 2.151715 1.082870 2.670115 6.837168 5.537670 15 H 2.160863 1.081989 3.340099 5.806728 4.574280 16 H 2.137785 1.076719 2.637018 6.043313 4.655348 17 H 1.919234 2.548259 0.931707 6.313020 5.086866 18 N 5.153186 6.370762 5.819022 3.679460 4.055460 19 H 4.468868 4.965339 4.841232 3.074126 2.235041 20 H 6.017312 7.144954 6.674826 1.977095 3.179507 21 O 5.844473 6.745567 6.450189 1.164286 2.281989 22 C 6.403219 7.625720 7.021705 4.221803 4.921270 23 N 7.401765 8.700017 7.851690 5.400079 6.117268 24 H 6.780947 7.970130 7.434872 3.762607 4.719019 25 C 7.465655 8.726810 7.866327 6.411522 6.886531 26 C 8.736535 9.980540 9.260544 6.244579 7.153532 27 H 8.372517 9.670364 8.662972 7.273943 7.795549 28 H 6.651354 7.940676 6.959216 6.167128 6.445713 29 H 7.677138 8.814390 8.224696 6.820111 7.258447 30 H 9.496444 10.788003 9.916838 7.133975 8.028836 31 H 8.985620 10.125339 9.638536 6.666093 7.535226 32 H 8.943891 10.188297 9.478330 5.869120 6.936778 6 7 8 9 10 6 C 0.000000 7 N 1.289583 0.000000 8 N 2.141357 1.360424 0.000000 9 C 2.217918 2.217956 1.344567 0.000000 10 N 3.531768 3.523224 2.407334 1.346064 0.000000 11 C 4.055838 4.398758 3.498036 2.212691 1.277767 12 N 3.695763 4.430389 3.924429 2.597582 2.347294 13 H 4.167356 3.297692 2.033883 2.586118 2.605215 14 H 5.191647 3.963351 3.377145 4.517453 4.953532 15 H 4.278685 3.235081 2.729002 3.713560 4.262862 16 H 3.931582 2.671648 2.695612 4.011132 4.888517 17 H 4.882602 3.781704 3.087160 4.054869 4.422401 18 N 5.412866 5.670145 4.634960 3.452873 2.231844 19 H 1.069545 2.077759 3.169337 3.258326 4.539519 20 H 4.537618 5.368917 4.914540 3.589935 3.235673 21 O 3.110054 4.288742 4.458742 3.471282 3.984556 22 C 6.332299 6.748720 5.807641 4.556914 3.436478 23 N 7.513263 7.902214 6.924574 5.718267 4.559631 24 H 6.139307 6.745665 5.979667 4.656820 3.758893 25 C 8.224326 8.401050 7.268566 6.216677 4.932605 26 C 8.573577 9.080680 8.172939 6.911578 5.806139 27 H 9.127091 9.319767 8.202806 7.161725 5.906337 28 H 7.708330 7.760869 6.579749 5.639311 4.358796 29 H 8.593264 8.720563 7.542637 6.525031 5.198164 30 H 9.437369 9.923300 8.995612 7.759406 6.636765 31 H 8.954441 9.418672 8.469397 7.232786 6.083857 32 H 8.346452 8.994356 8.219998 6.905370 5.943495 11 12 13 14 15 11 C 0.000000 12 N 1.398752 0.000000 13 H 3.870703 4.867334 0.000000 14 H 6.212335 7.026103 2.493318 0.000000 15 H 5.398603 6.044148 2.502776 1.757527 0.000000 16 H 6.071299 6.554876 3.034232 1.761171 1.758785 17 H 5.650045 6.478268 2.290562 2.415112 3.540694 18 N 1.367096 2.423867 4.505482 6.934727 6.244978 19 H 4.923329 4.329238 5.203048 6.004831 5.070180 20 H 2.093300 0.993277 5.806080 7.992506 6.969316 21 O 3.453885 2.162163 6.046231 7.752847 6.602789 22 C 2.353854 2.877903 5.771161 8.201867 7.472102 23 N 3.591950 4.105341 6.712196 9.185486 8.633711 24 H 2.508279 2.466245 6.279211 8.654333 7.772304 25 C 4.266516 5.125947 6.633710 9.046555 8.695485 26 C 4.714253 4.958769 8.056120 10.503243 9.824382 27 H 5.236170 6.012390 7.547579 9.952231 9.691955 28 H 3.930702 4.968471 5.806539 8.201429 7.999312 29 H 4.574892 5.498286 6.775812 9.098588 8.671239 30 H 5.599947 5.877046 8.794211 11.260611 10.691579 31 H 5.027833 5.346744 8.247581 10.625098 9.866340 32 H 4.742284 4.673170 8.366461 10.803309 10.017714 16 17 18 19 20 16 H 0.000000 17 H 2.882646 0.000000 18 N 7.076432 6.336726 0.000000 19 H 4.563381 5.738624 6.289408 0.000000 20 H 7.531081 7.443219 2.665090 5.045242 0.000000 21 O 6.803549 7.343387 4.582918 3.188262 2.330129 22 C 8.308428 7.550519 1.267799 7.109899 2.657599 23 N 9.410086 8.306541 2.425469 8.285395 3.798226 24 H 8.557842 8.057229 1.947587 6.794164 1.913916 25 C 9.541965 8.164633 2.955830 9.099190 5.016609 26 C 10.683332 9.740629 3.613327 9.263623 4.395260 27 H 10.476790 8.928119 3.969578 9.979825 5.834890 28 H 8.761320 7.205706 2.737161 8.632360 5.061461 29 H 9.692001 8.481636 3.209913 9.493180 5.387994 30 H 11.501120 10.355279 4.470220 10.128698 5.327535 31 H 10.880565 10.087354 3.866542 9.668223 4.796352 32 H 10.810378 10.042243 3.878517 8.934823 3.944704 21 22 23 24 25 21 O 0.000000 22 C 4.915507 0.000000 23 N 6.068631 1.417991 0.000000 24 H 4.243057 1.073947 2.074056 0.000000 25 C 7.218983 2.426056 1.480681 3.362376 0.000000 26 C 6.703261 2.387666 1.480789 2.548389 2.410465 27 H 8.046676 3.332806 2.090110 4.149219 1.079165 28 H 7.094002 2.668113 2.097709 3.694338 1.072178 29 H 7.608374 2.736959 2.133386 3.665782 1.083364 30 H 7.602645 3.308469 2.094999 3.542890 2.614672 31 H 7.105594 2.718663 2.151211 2.912041 2.710926 32 H 6.161941 2.619189 2.105277 2.319713 3.353019 26 27 28 29 30 26 C 0.000000 27 H 2.608696 0.000000 28 H 3.345281 1.755952 0.000000 29 H 2.686594 1.758686 1.754455 0.000000 30 H 1.077931 2.347121 3.588818 2.996925 0.000000 31 H 1.084598 3.012693 3.702395 2.534142 1.751882 32 H 1.079881 3.585831 4.173070 3.688561 1.750812 31 32 31 H 0.000000 32 H 1.756389 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994199 -1.680368 -0.093675 2 6 0 4.171712 -1.890677 -1.041860 3 8 0 3.364851 -2.034424 1.216695 4 6 0 0.211364 2.279070 0.182922 5 6 0 1.395320 1.517807 0.157308 6 6 0 2.784674 1.791719 0.299288 7 7 0 3.462814 0.701862 0.175345 8 7 0 2.582949 -0.312345 -0.043688 9 6 0 1.323842 0.159345 -0.047822 10 7 0 0.195218 -0.548945 -0.238665 11 6 0 -0.878282 0.143648 -0.263242 12 7 0 -0.879687 1.533563 -0.106273 13 1 0 2.147152 -2.266852 -0.399586 14 1 0 4.460988 -2.934187 -1.045699 15 1 0 3.906955 -1.603107 -2.050774 16 1 0 5.003689 -1.292410 -0.711383 17 1 0 3.625189 -2.929013 1.220174 18 7 0 -2.030069 -0.578615 -0.407027 19 1 0 3.236457 2.746618 0.466575 20 1 0 -1.719781 2.058504 -0.178928 21 8 0 0.156551 3.428081 0.003111 22 6 0 -3.214758 -0.133385 -0.332219 23 7 0 -4.319716 -0.651343 0.389921 24 1 0 -3.253204 0.936977 -0.411017 25 6 0 -4.447709 -2.123913 0.302906 26 6 0 -5.585106 -0.030613 -0.064193 27 1 0 -5.283703 -2.430732 0.912474 28 1 0 -3.551179 -2.582928 0.670471 29 1 0 -4.618776 -2.451303 -0.715539 30 1 0 -6.392652 -0.394042 0.550399 31 1 0 -5.820195 -0.253309 -1.099321 32 1 0 -5.524252 1.041494 0.049941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7342198 0.2195334 0.1759379 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.7526744080 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.000862 0.000947 0.007601 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.177547304 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004074950 -0.020917729 -0.001010475 2 6 -0.001408100 0.007335932 -0.002641440 3 8 -0.011342329 0.015030216 -0.000149745 4 6 0.028158775 -0.021221673 0.064796659 5 6 0.008524946 -0.040111976 -0.013018703 6 6 0.013881416 0.010355446 -0.001358488 7 7 0.000599845 -0.011300015 0.003277556 8 7 -0.008690895 0.018384779 -0.001149112 9 6 -0.015931001 -0.005316839 -0.002303314 10 7 0.007659901 -0.003183803 0.003098444 11 6 -0.012297255 0.008900308 0.008573783 12 7 0.068106029 0.007590336 -0.024081642 13 1 0.000634035 0.007021534 0.000459799 14 1 0.001872979 -0.001111188 0.000026950 15 1 0.000458457 0.000644307 0.001636785 16 1 -0.002328396 -0.002438235 0.000698494 17 1 0.014503970 -0.012942823 0.000030027 18 7 0.049257234 0.010959066 -0.022401678 19 1 -0.000106572 -0.004860533 0.001255626 20 1 0.000494935 0.002289854 0.001233987 21 8 -0.089854434 0.041705578 -0.022707433 22 6 -0.058743834 -0.029291135 -0.050125019 23 7 0.023602945 0.009361908 0.069011010 24 1 0.003651090 0.029091011 0.000316640 25 6 -0.010311705 -0.002712249 -0.006215150 26 6 -0.006534298 -0.007265819 -0.004369642 27 1 0.000038689 -0.000324420 -0.001965440 28 1 -0.000264512 -0.005561233 -0.000060851 29 1 0.000363745 0.001157093 0.001383626 30 1 -0.000039447 -0.000548271 -0.002870418 31 1 0.001946272 -0.001359311 0.001448352 32 1 -0.001827536 0.000639884 -0.000819190 ------------------------------------------------------------------- Cartesian Forces: Max 0.089854434 RMS 0.020975646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094371897 RMS 0.012191943 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00797 0.00923 0.01030 0.01050 Eigenvalues --- 0.01244 0.01342 0.01574 0.01579 0.01730 Eigenvalues --- 0.01807 0.01878 0.01979 0.01993 0.02013 Eigenvalues --- 0.02298 0.02332 0.02439 0.02584 0.02654 Eigenvalues --- 0.03084 0.05020 0.05559 0.05565 0.05684 Eigenvalues --- 0.07181 0.07314 0.07630 0.07640 0.08458 Eigenvalues --- 0.15331 0.15962 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.16786 0.17721 Eigenvalues --- 0.18971 0.19621 0.21784 0.22620 0.23508 Eigenvalues --- 0.23679 0.24663 0.24847 0.24959 0.24969 Eigenvalues --- 0.24999 0.25167 0.27601 0.33323 0.33481 Eigenvalues --- 0.33610 0.33675 0.33852 0.33921 0.33968 Eigenvalues --- 0.33997 0.34073 0.34095 0.34310 0.35385 Eigenvalues --- 0.36027 0.37185 0.37685 0.37883 0.38213 Eigenvalues --- 0.38547 0.40032 0.41405 0.42431 0.44224 Eigenvalues --- 0.46565 0.47403 0.47654 0.48482 0.49413 Eigenvalues --- 0.51005 0.58791 0.63995 0.69341 0.71896 RFO step: Lambda=-8.18234197D-02 EMin= 2.30000132D-03 Quartic linear search produced a step of -0.03145. Iteration 1 RMS(Cart)= 0.09165222 RMS(Int)= 0.01395090 Iteration 2 RMS(Cart)= 0.05682679 RMS(Int)= 0.00308292 Iteration 3 RMS(Cart)= 0.00321454 RMS(Int)= 0.00272176 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00272176 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00272176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88443 -0.00249 0.00094 -0.00767 -0.00673 2.87770 R2 2.65895 -0.00122 0.00077 -0.00294 -0.00217 2.65678 R3 2.70113 0.00317 -0.00083 0.00588 0.00505 2.70618 R4 2.03094 0.00438 0.00109 0.00788 0.00897 2.03991 R5 2.04633 0.00215 0.00074 0.00366 0.00440 2.05073 R6 2.04466 0.00169 0.00072 0.00268 0.00340 2.04806 R7 2.03470 0.00327 0.00092 0.00574 0.00666 2.04136 R8 1.76067 0.01936 0.00290 0.02756 0.03046 1.79113 R9 2.66038 0.03046 0.00090 0.05222 0.05437 2.71475 R10 2.55624 0.05328 0.00370 0.09216 0.09690 2.65314 R11 2.20018 0.09437 0.01045 0.13466 0.14511 2.34529 R12 2.68945 -0.00333 0.00028 -0.00628 -0.00582 2.68363 R13 2.59974 -0.00521 -0.00316 -0.00661 -0.00957 2.59016 R14 2.43696 -0.00078 -0.00028 -0.00067 -0.00100 2.43595 R15 2.02115 0.00039 -0.00012 0.00087 0.00074 2.02189 R16 2.57083 -0.00612 0.00047 -0.00945 -0.00920 2.56163 R17 2.54086 -0.00435 0.00111 -0.00767 -0.00665 2.53421 R18 2.54369 0.01417 0.00125 0.02171 0.02187 2.56556 R19 2.41463 0.00765 -0.00003 0.00868 0.00743 2.42206 R20 2.64326 -0.01820 0.00204 -0.03762 -0.03574 2.60751 R21 2.58344 0.00652 0.00044 0.00940 0.00984 2.59327 R22 1.87702 0.00187 -0.00045 0.00308 0.00262 1.87965 R23 2.39579 -0.00922 0.00562 -0.02804 -0.02241 2.37338 R24 2.67961 -0.04041 0.00127 -0.08268 -0.08140 2.59821 R25 2.02947 0.00996 0.00090 0.01946 0.02036 2.04982 R26 2.79808 -0.00746 -0.00052 -0.01474 -0.01526 2.78283 R27 2.79829 -0.00842 -0.00090 -0.01559 -0.01649 2.78180 R28 2.03933 0.00147 0.00060 0.00231 0.00290 2.04223 R29 2.02612 0.00555 0.00100 0.01053 0.01152 2.03765 R30 2.04726 0.00167 0.00051 0.00286 0.00337 2.05063 R31 2.03699 0.00209 0.00078 0.00337 0.00415 2.04114 R32 2.04959 0.00145 0.00050 0.00240 0.00290 2.05249 R33 2.04068 0.00198 0.00072 0.00328 0.00400 2.04468 A1 1.91838 0.00269 -0.00077 0.01720 0.01636 1.93474 A2 1.95578 -0.00217 -0.00059 -0.00449 -0.00523 1.95055 A3 1.93479 0.00129 -0.00000 0.00381 0.00360 1.93839 A4 1.85881 0.00202 0.00020 0.01054 0.01074 1.86955 A5 1.91281 -0.00076 0.00013 -0.00096 -0.00085 1.91196 A6 1.88123 -0.00314 0.00106 -0.02659 -0.02555 1.85569 A7 1.91884 -0.00089 -0.00015 -0.00355 -0.00369 1.91515 A8 1.93249 0.00051 -0.00038 0.00298 0.00259 1.93508 A9 1.90590 0.00157 0.00005 0.00617 0.00621 1.91211 A10 1.89461 -0.00025 0.00028 -0.00266 -0.00237 1.89223 A11 1.90722 -0.00044 0.00010 -0.00218 -0.00207 1.90515 A12 1.90456 -0.00053 0.00010 -0.00088 -0.00079 1.90376 A13 1.89514 0.00300 0.00057 0.00948 0.01004 1.90519 A14 1.95672 -0.01309 0.00010 -0.01627 -0.02345 1.93327 A15 2.17783 0.01419 -0.00263 0.07465 0.05973 2.23756 A16 2.06338 0.00936 0.00000 0.05013 0.03669 2.10007 A17 2.36757 0.00543 -0.00226 0.02140 0.01756 2.38513 A18 2.08630 -0.00271 0.00112 -0.01357 -0.01019 2.07611 A19 1.82931 -0.00272 0.00114 -0.00782 -0.00737 1.82194 A20 1.91890 0.00610 -0.00043 0.01798 0.01783 1.93673 A21 2.21404 0.00200 -0.00055 0.01143 0.01070 2.22474 A22 2.15010 -0.00812 0.00099 -0.02963 -0.02882 2.12128 A23 1.88117 -0.00901 -0.00031 -0.02421 -0.02457 1.85660 A24 2.13301 -0.00684 0.00107 -0.01983 -0.01880 2.11421 A25 2.22065 -0.00073 -0.00084 -0.00019 -0.00099 2.21967 A26 1.92262 0.00750 -0.00021 0.01938 0.01911 1.94173 A27 1.87266 -0.00190 -0.00018 -0.00566 -0.00558 1.86707 A28 2.19481 0.00744 -0.00064 0.02034 0.01961 2.21442 A29 2.21556 -0.00553 0.00083 -0.01458 -0.01393 2.20163 A30 2.00638 0.00364 0.00148 0.00656 0.00602 2.01240 A31 2.13802 -0.00056 -0.00045 -0.00247 -0.00329 2.13474 A32 2.00808 0.01441 0.00096 0.03871 0.03985 2.04793 A33 2.13641 -0.01383 -0.00049 -0.03621 -0.03651 2.09991 A34 2.17830 0.00633 -0.00193 0.01628 0.01638 2.19468 A35 1.98948 -0.00225 0.00190 -0.00684 -0.00607 1.98341 A36 2.11507 -0.00404 0.00002 -0.00888 -0.00998 2.10509 A37 2.20873 -0.00789 -0.00228 -0.01998 -0.02226 2.18647 A38 2.25226 -0.02534 -0.00770 -0.04012 -0.06148 2.19078 A39 1.95966 0.03626 -0.00039 0.16691 0.15352 2.11317 A40 1.95360 -0.00071 -0.00048 0.02568 0.01084 1.96444 A41 1.98308 -0.00243 -0.00152 0.00771 0.00463 1.98772 A42 1.93542 0.00178 -0.00062 0.02355 0.02189 1.95731 A43 1.90181 0.00862 0.00011 0.04307 0.04242 1.94423 A44 1.89286 -0.00031 0.00033 -0.00219 -0.00187 1.89099 A45 1.91064 -0.00052 0.00016 -0.00293 -0.00277 1.90787 A46 1.94920 -0.00062 -0.00093 0.00058 -0.00035 1.94885 A47 1.90964 -0.00000 -0.00001 -0.00072 -0.00074 1.90890 A48 1.89944 0.00082 0.00036 0.00275 0.00310 1.90254 A49 1.90174 0.00063 0.00010 0.00250 0.00261 1.90435 A50 1.90076 -0.00168 0.00019 -0.00754 -0.00736 1.89339 A51 1.97342 -0.00252 -0.00139 -0.00532 -0.00672 1.96671 A52 1.91304 0.00087 -0.00003 0.00362 0.00360 1.91664 A53 1.88867 0.00191 0.00054 0.00521 0.00572 1.89439 A54 1.89303 -0.00015 0.00037 -0.00295 -0.00258 1.89044 A55 1.89329 0.00166 0.00037 0.00704 0.00743 1.90072 D1 1.06822 -0.00024 0.00010 -0.00182 -0.00170 1.06652 D2 -3.12155 -0.00081 0.00011 -0.00552 -0.00539 -3.12694 D3 -1.02410 -0.00013 0.00003 -0.00080 -0.00073 -1.02483 D4 3.13146 0.00267 -0.00050 0.01977 0.01927 -3.13245 D5 -1.05831 0.00210 -0.00049 0.01607 0.01558 -1.04272 D6 1.03914 0.00278 -0.00057 0.02079 0.02024 1.05938 D7 -1.04913 -0.00192 0.00044 -0.01457 -0.01417 -1.06330 D8 1.04429 -0.00248 0.00045 -0.01826 -0.01786 1.02643 D9 -3.14145 -0.00181 0.00037 -0.01354 -0.01321 3.12853 D10 -1.03615 -0.00086 -0.00020 -0.00106 -0.00117 -1.03733 D11 3.12478 -0.00100 0.00082 -0.01186 -0.01112 3.11366 D12 1.09432 0.00199 -0.00061 0.01417 0.01355 1.10786 D13 -0.88533 -0.00126 0.00043 -0.01044 -0.01009 -0.89542 D14 2.39497 -0.00114 0.00029 -0.00536 -0.00481 2.39016 D15 1.21295 0.00206 -0.00072 0.01477 0.01391 1.22687 D16 -1.78993 0.00219 -0.00086 0.01986 0.01919 -1.77074 D17 -3.01874 0.00064 0.00010 0.00576 0.00558 -3.01316 D18 0.26156 0.00077 -0.00005 0.01085 0.01086 0.27242 D19 3.06315 0.01003 -0.00191 0.09592 0.09345 -3.12659 D20 -0.07870 0.01060 -0.00210 0.09972 0.09663 0.01793 D21 0.36414 -0.01711 0.00295 -0.17949 -0.17925 0.18489 D22 -2.77772 -0.01654 0.00276 -0.17569 -0.17606 -2.95378 D23 0.12148 -0.01093 0.00226 -0.11146 -0.10956 0.01192 D24 -3.04778 -0.00911 0.00209 -0.08864 -0.08603 -3.13381 D25 2.85240 0.01610 -0.00324 0.15244 0.14658 2.99898 D26 -0.31686 0.01793 -0.00341 0.17525 0.17011 -0.14675 D27 -3.13109 0.00199 -0.00062 0.02018 0.01993 -3.11116 D28 -0.00749 0.00079 -0.00013 0.00681 0.00641 -0.00108 D29 0.01074 0.00147 -0.00045 0.01676 0.01706 0.02780 D30 3.13434 0.00028 0.00004 0.00339 0.00354 3.13788 D31 3.12749 -0.00225 0.00074 -0.02343 -0.02279 3.10469 D32 0.00382 -0.00285 0.00054 -0.02901 -0.02932 -0.02550 D33 -0.01430 -0.00184 0.00059 -0.02067 -0.02053 -0.03483 D34 -3.13796 -0.00244 0.00039 -0.02625 -0.02706 3.11816 D35 -0.00279 -0.00045 0.00012 -0.00582 -0.00617 -0.00896 D36 -3.12718 0.00057 -0.00035 0.00648 0.00597 -3.12121 D37 -3.03069 -0.00031 0.00021 -0.00278 -0.00226 -3.03295 D38 -0.00663 -0.00081 0.00027 -0.00794 -0.00770 -0.01434 D39 3.03009 0.00076 -0.00033 0.01156 0.01135 3.04144 D40 -0.12971 0.00155 -0.00014 0.01769 0.01826 -0.11145 D41 0.01344 0.00176 -0.00056 0.01860 0.01857 0.03201 D42 3.13682 0.00255 -0.00037 0.02473 0.02549 -3.12087 D43 0.03734 -0.00340 0.00092 -0.03834 -0.03814 -0.00079 D44 -3.08283 -0.00420 0.00069 -0.04520 -0.04606 -3.12889 D45 0.00214 0.00328 -0.00051 0.03033 0.03017 0.03231 D46 -3.10093 0.00322 -0.00126 0.03035 0.02917 -3.07176 D47 -0.08953 0.00439 -0.00108 0.05024 0.04932 -0.04020 D48 3.08161 0.00240 -0.00094 0.02581 0.02418 3.10580 D49 3.01073 0.00510 -0.00028 0.05192 0.05206 3.06279 D50 -0.10131 0.00310 -0.00013 0.02748 0.02691 -0.07440 D51 3.01682 0.00165 0.00053 0.01230 0.01293 3.02976 D52 -0.08629 0.00127 -0.00022 0.01150 0.01118 -0.07511 D53 -2.31101 -0.02995 0.01056 -0.36760 -0.36471 -2.67571 D54 0.27971 -0.00462 -0.00084 -0.01866 -0.01183 0.26789 D55 -0.74230 0.02521 -0.00697 0.26131 0.25115 -0.49115 D56 -2.89142 0.01426 -0.00561 0.18061 0.17213 -2.71929 D57 2.94865 -0.00931 0.00435 -0.12198 -0.11477 2.83389 D58 0.79954 -0.02025 0.00570 -0.20269 -0.19379 0.60575 D59 3.09963 -0.00450 0.00101 -0.04342 -0.04249 3.05714 D60 1.01714 -0.00401 0.00074 -0.03954 -0.03889 0.97825 D61 -1.09053 -0.00406 0.00109 -0.04109 -0.04007 -1.13060 D62 -1.01614 0.00266 -0.00072 0.02560 0.02496 -0.99119 D63 -3.09863 0.00315 -0.00100 0.02947 0.02855 -3.07008 D64 1.07689 0.00310 -0.00064 0.02793 0.02737 1.10426 D65 -3.07263 0.00287 -0.00149 0.03718 0.03610 -3.03653 D66 1.11045 0.00325 -0.00142 0.03926 0.03823 1.14868 D67 -1.00418 0.00220 -0.00095 0.03126 0.03071 -0.97347 D68 1.01526 -0.00146 0.00076 -0.02006 -0.01969 0.99556 D69 -1.08485 -0.00108 0.00083 -0.01798 -0.01756 -1.10241 D70 3.08371 -0.00212 0.00130 -0.02598 -0.02508 3.05863 Item Value Threshold Converged? Maximum Force 0.094372 0.000450 NO RMS Force 0.012192 0.000300 NO Maximum Displacement 0.498409 0.001800 NO RMS Displacement 0.128526 0.001200 NO Predicted change in Energy=-6.382920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.123980 -5.024993 1.810712 2 6 0 7.091070 -5.822138 3.107802 3 8 0 7.079042 -5.880717 0.696129 4 6 0 4.433965 -1.091083 0.843495 5 6 0 4.714909 -2.447165 1.225441 6 6 0 3.962206 -3.592127 1.598580 7 7 0 4.738064 -4.580611 1.885977 8 7 0 6.005944 -4.136384 1.705222 9 6 0 6.019558 -2.863295 1.283951 10 7 0 7.122804 -2.129535 0.987940 11 6 0 6.895484 -0.924159 0.616264 12 7 0 5.621290 -0.397696 0.559542 13 1 0 8.008076 -4.407950 1.756912 14 1 0 7.955535 -6.476239 3.157846 15 1 0 7.110869 -5.162153 3.967234 16 1 0 6.191863 -6.419773 3.142216 17 1 0 7.823068 -6.467243 0.724065 18 7 0 7.974186 -0.170949 0.226023 19 1 0 2.898377 -3.674178 1.677951 20 1 0 5.476268 0.550521 0.296457 21 8 0 3.353696 -0.483556 0.908239 22 6 0 7.912881 0.980902 -0.270831 23 7 0 8.844145 1.537068 -1.115706 24 1 0 7.005148 1.571158 -0.205756 25 6 0 10.208223 1.015729 -0.925777 26 6 0 8.821126 3.008405 -1.075554 27 1 0 10.845505 1.445624 -1.685367 28 1 0 10.198037 -0.057186 -1.032681 29 1 0 10.602215 1.271579 0.052412 30 1 0 9.494726 3.382207 -1.832660 31 1 0 9.128805 3.406016 -0.112786 32 1 0 7.824936 3.365922 -1.300292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522815 0.000000 3 O 1.405908 2.412414 0.000000 4 C 4.862852 5.879640 5.473457 0.000000 5 C 3.576501 4.536503 4.202210 1.436583 0.000000 6 C 3.477775 4.128012 3.970733 2.654793 1.420117 7 N 2.428113 2.927607 2.930220 3.654592 2.233480 8 N 1.432047 2.446732 2.283091 3.533772 2.179545 9 C 2.483982 3.637213 3.251596 2.418437 1.370655 10 N 3.010088 4.257950 3.762770 2.886019 2.440339 11 C 4.277354 5.498746 4.960598 2.477615 2.728653 12 N 5.023483 6.170774 5.675140 1.403979 2.337792 13 H 1.079474 2.160030 2.038972 4.960868 3.869378 14 H 2.147643 1.085197 2.680100 6.837951 5.519898 15 H 2.160919 1.083788 3.349249 5.787674 4.541939 16 H 2.141764 1.080243 2.657255 6.063765 4.651562 17 H 1.936391 2.575691 0.947823 6.356365 5.106178 18 N 5.176469 6.404723 5.798597 3.709593 4.099132 19 H 4.438248 4.923096 4.828120 3.118769 2.238329 20 H 6.007851 7.149966 6.639988 2.020027 3.229365 21 O 5.971109 6.877972 6.561443 1.241073 2.410245 22 C 6.405151 7.640149 6.979407 4.199726 4.921128 23 N 7.388067 8.664248 7.837210 5.495028 6.197231 24 H 6.898512 8.102337 7.506616 3.847004 4.841532 25 C 7.313771 8.528940 7.744890 6.396173 6.840750 26 C 8.703237 9.923308 9.229854 6.303629 7.205473 27 H 8.242645 9.481066 8.575141 7.344241 7.823734 28 H 6.497217 7.748001 6.828648 6.149269 6.393420 29 H 7.405171 8.484359 7.998903 6.652465 7.061545 30 H 9.464440 10.719407 9.901115 7.265221 8.135122 31 H 8.876998 9.984156 9.544594 6.571141 7.452050 32 H 8.976477 10.217156 9.489066 5.996616 7.059998 6 7 8 9 10 6 C 0.000000 7 N 1.289051 0.000000 8 N 2.117652 1.355555 0.000000 9 C 2.205194 2.225721 1.341048 0.000000 10 N 3.535737 3.535708 2.406099 1.357637 0.000000 11 C 4.084986 4.431283 3.506493 2.230089 1.281697 12 N 3.746538 4.476192 3.929163 2.600493 2.331810 13 H 4.130339 3.277110 2.021127 2.562003 2.562460 14 H 5.166825 3.945019 3.374307 4.506979 4.929074 15 H 4.241412 3.209365 2.718412 3.698069 4.251247 16 H 3.917877 2.659734 2.704327 4.016388 4.890163 17 H 4.892578 3.798246 3.114083 4.068730 4.401785 18 N 5.448334 5.716034 4.667620 3.491204 2.267471 19 H 1.069937 2.061394 3.141871 3.248775 4.550585 20 H 4.598852 5.422179 4.922626 3.595058 3.220548 21 O 3.241924 4.433769 4.583967 3.593207 4.113609 22 C 6.325750 6.757345 5.807564 4.558494 3.447252 23 N 7.583489 7.955878 6.942699 5.753246 4.564243 24 H 6.258964 6.881807 6.101333 4.780688 3.890229 25 C 8.161950 8.315504 7.150214 6.121653 4.803624 26 C 8.621318 9.112367 8.167372 6.920470 5.791436 27 H 9.140188 9.293591 8.128730 7.118525 5.812644 28 H 7.635767 7.667545 6.458298 5.540823 4.223103 29 H 8.374722 8.485184 7.287217 6.294014 4.954703 30 H 9.540625 9.993026 9.012070 7.797202 6.630317 31 H 8.865468 9.330588 8.363325 7.136004 5.989821 32 H 8.469863 9.101015 8.284107 6.981464 5.994084 11 12 13 14 15 11 C 0.000000 12 N 1.379837 0.000000 13 H 3.830893 4.817944 0.000000 14 H 6.197495 7.010604 2.498639 0.000000 15 H 5.407031 6.044109 2.501864 1.759373 0.000000 16 H 6.089112 6.577322 3.043867 1.764644 1.762621 17 H 5.621193 6.458660 2.311209 2.437400 3.567721 18 N 1.372301 2.387209 4.505214 6.953605 6.297149 19 H 4.966553 4.404592 5.162721 5.967954 5.019957 20 H 2.071505 0.994666 5.755816 7.981834 6.984351 21 O 3.581011 2.295854 6.146899 7.883521 6.735211 22 C 2.334800 2.800257 5.758518 8.207716 7.506100 23 N 3.585337 4.115405 6.655388 9.125019 8.586040 24 H 2.629515 2.525297 6.372414 8.773691 7.922278 25 C 4.137063 5.024330 6.438459 8.824974 8.467667 26 C 4.694189 4.951163 7.980366 10.422543 9.752575 27 H 5.149373 5.977446 7.359661 9.724431 9.463726 28 H 3.791770 4.857750 5.613102 7.987089 7.783987 29 H 4.345002 5.277619 6.472397 8.756559 8.301098 30 H 5.594469 5.917246 8.705269 11.156309 10.598473 31 H 4.926424 5.217558 8.112329 10.475332 9.702172 32 H 4.789767 4.741293 8.355425 10.805563 10.049118 16 17 18 19 20 16 H 0.000000 17 H 2.917282 0.000000 18 N 7.122405 6.317769 0.000000 19 H 4.530940 5.741402 6.335972 0.000000 20 H 7.562765 7.412107 2.600975 5.138300 0.000000 21 O 6.948706 7.470858 4.681032 3.313584 2.439037 22 C 8.329512 7.514835 1.255939 7.114265 2.538528 23 N 9.406158 8.276252 2.339741 8.385330 3.782866 24 H 8.702029 8.133231 2.039706 6.922966 1.905621 25 C 9.379040 8.025323 2.779527 9.066888 4.909345 26 C 10.658008 9.696528 3.538319 9.344392 4.371692 27 H 10.335685 8.806472 3.809356 10.033998 5.792887 28 H 8.600099 7.058008 2.557889 8.585756 4.942775 29 H 9.389088 8.250099 3.002926 9.297957 5.182163 30 H 11.477678 10.312272 4.378943 10.277586 5.357200 31 H 10.759497 9.994324 3.773939 9.599693 4.654284 32 H 10.870263 10.039380 3.855044 9.094169 3.999042 21 22 23 24 25 21 O 0.000000 22 C 4.931633 0.000000 23 N 6.190662 1.374914 0.000000 24 H 4.335427 1.084719 2.052092 0.000000 25 C 7.252310 2.387208 1.472608 3.329658 0.000000 26 C 6.783953 2.362892 1.472065 2.473865 2.432535 27 H 8.159395 3.288946 2.082863 4.117445 1.080701 28 H 7.126989 2.622972 2.093218 3.678295 1.078275 29 H 7.506927 2.724242 2.127391 3.618741 1.085146 30 H 7.756861 3.272279 2.083703 3.482057 2.632819 31 H 7.037268 2.717467 2.140058 2.808072 2.745828 32 H 6.299847 2.599200 2.101800 2.256378 3.368044 26 27 28 29 30 26 C 0.000000 27 H 2.629119 0.000000 28 H 3.360888 1.761717 0.000000 29 H 2.731510 1.763337 1.762498 0.000000 30 H 1.080127 2.365725 3.600561 3.038878 0.000000 31 H 1.086132 3.043552 3.739416 2.598856 1.758531 32 H 1.081998 3.599953 4.173834 3.732205 1.752678 31 32 31 H 0.000000 32 H 1.764044 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967454 -1.694470 -0.075070 2 6 0 4.117595 -1.946645 -1.040756 3 8 0 3.333419 -2.035118 1.238933 4 6 0 0.237575 2.326921 0.078284 5 6 0 1.434655 1.532776 0.088545 6 6 0 2.829280 1.768342 0.216065 7 7 0 3.493682 0.667963 0.119175 8 7 0 2.578988 -0.316195 -0.060543 9 6 0 1.330725 0.173950 -0.058028 10 7 0 0.187441 -0.546092 -0.190771 11 6 0 -0.896088 0.138317 -0.173505 12 7 0 -0.897847 1.514077 -0.067517 13 1 0 2.090073 -2.253957 -0.362194 14 1 0 4.378588 -2.999958 -1.032551 15 1 0 3.840770 -1.670346 -2.051509 16 1 0 4.977103 -1.366097 -0.738873 17 1 0 3.573074 -2.951701 1.267392 18 7 0 -2.079830 -0.554376 -0.219787 19 1 0 3.321214 2.709615 0.345567 20 1 0 -1.752526 2.022508 -0.087065 21 8 0 0.136491 3.562148 0.013048 22 6 0 -3.222234 -0.047273 -0.096730 23 7 0 -4.339864 -0.699363 0.368101 24 1 0 -3.372166 1.023321 -0.185976 25 6 0 -4.329432 -2.150991 0.120628 26 6 0 -5.584805 -0.080935 -0.116300 27 1 0 -5.199838 -2.582952 0.593616 28 1 0 -3.438636 -2.579749 0.551124 29 1 0 -4.355270 -2.376605 -0.940491 30 1 0 -6.419466 -0.568728 0.365439 31 1 0 -5.706186 -0.170732 -1.191886 32 1 0 -5.602356 0.967084 0.152154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7172990 0.2214129 0.1754635 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1314.3050955605 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000380 0.000187 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.222655679 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002576569 -0.010715858 -0.002395122 2 6 -0.001420602 0.003028534 -0.001150755 3 8 0.000539520 0.002846622 0.001600438 4 6 -0.048463802 0.031127757 0.030237923 5 6 -0.007031518 0.002978659 -0.010147362 6 6 -0.002050747 0.004681480 0.003752081 7 7 -0.000203946 0.000752341 -0.001411302 8 7 0.002199099 0.005819145 -0.001800558 9 6 0.002822514 0.001344822 -0.000097700 10 7 0.003814918 -0.003223096 0.001196951 11 6 -0.010633746 0.002436539 0.005764982 12 7 -0.003289546 -0.006299402 -0.004393626 13 1 -0.000287788 0.002455292 0.001262597 14 1 0.000462861 -0.000332319 0.000117397 15 1 0.000373925 0.000154979 0.000128364 16 1 -0.000182793 -0.000956311 0.000516696 17 1 -0.000324468 0.000121561 -0.000068730 18 7 0.020645543 -0.010686708 -0.005686402 19 1 -0.000213978 -0.001850306 0.000012420 20 1 -0.001310959 -0.000318733 0.000860737 21 8 0.058636003 -0.031708873 -0.016227207 22 6 -0.025656759 0.000769701 -0.026531463 23 7 0.011695035 0.010099405 0.044828423 24 1 0.003535206 0.005479152 -0.001907906 25 6 -0.004963735 -0.003700446 -0.010287559 26 6 -0.001345033 -0.004765473 -0.008141675 27 1 0.000212271 -0.000228722 -0.000821791 28 1 0.000298024 0.000286303 0.000510700 29 1 -0.000703798 0.000214774 0.000740808 30 1 -0.000525940 0.000728375 -0.000858403 31 1 0.001013548 -0.000795154 0.000715354 32 1 -0.000215875 0.000255962 -0.000318312 ------------------------------------------------------------------- Cartesian Forces: Max 0.058636003 RMS 0.012110922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067407210 RMS 0.006344726 Search for a local minimum. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.51D-02 DEPred=-6.38D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-01 DXNew= 8.4853D-01 2.2224D+00 Trust test= 7.07D-01 RLast= 7.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00797 0.00923 0.01029 0.01050 Eigenvalues --- 0.01220 0.01342 0.01480 0.01540 0.01579 Eigenvalues --- 0.01794 0.01814 0.01979 0.01982 0.02006 Eigenvalues --- 0.02149 0.02321 0.02448 0.02588 0.02653 Eigenvalues --- 0.03802 0.05097 0.05413 0.05546 0.05667 Eigenvalues --- 0.07217 0.07324 0.07659 0.07685 0.08475 Eigenvalues --- 0.15035 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16046 0.17735 0.17790 Eigenvalues --- 0.19441 0.19793 0.21307 0.22385 0.23632 Eigenvalues --- 0.24344 0.24698 0.24818 0.24896 0.24957 Eigenvalues --- 0.24998 0.25098 0.27591 0.33338 0.33473 Eigenvalues --- 0.33590 0.33673 0.33774 0.33882 0.33923 Eigenvalues --- 0.33969 0.33998 0.34095 0.34246 0.34341 Eigenvalues --- 0.35908 0.36384 0.37216 0.37688 0.38200 Eigenvalues --- 0.38468 0.40070 0.41409 0.42852 0.44296 Eigenvalues --- 0.46432 0.47379 0.47688 0.48472 0.49397 Eigenvalues --- 0.51007 0.59037 0.69329 0.71516 0.82471 RFO step: Lambda=-2.82897545D-02 EMin= 2.30000201D-03 Quartic linear search produced a step of 0.17441. Iteration 1 RMS(Cart)= 0.10168647 RMS(Int)= 0.01181490 Iteration 2 RMS(Cart)= 0.05202792 RMS(Int)= 0.00220047 Iteration 3 RMS(Cart)= 0.00249045 RMS(Int)= 0.00189873 Iteration 4 RMS(Cart)= 0.00000562 RMS(Int)= 0.00189873 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00189873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87770 -0.00131 -0.00117 -0.00228 -0.00345 2.87425 R2 2.65678 -0.00303 -0.00038 -0.00613 -0.00651 2.65027 R3 2.70618 0.00347 0.00088 0.00679 0.00767 2.71385 R4 2.03991 0.00110 0.00156 0.00465 0.00621 2.04612 R5 2.05073 0.00057 0.00077 0.00266 0.00343 2.05415 R6 2.04806 0.00020 0.00059 0.00159 0.00218 2.05024 R7 2.04136 0.00070 0.00116 0.00321 0.00437 2.04574 R8 1.79113 -0.00033 0.00531 0.00195 0.00726 1.79839 R9 2.71475 -0.00830 0.00948 -0.02204 -0.01169 2.70306 R10 2.65314 -0.00824 0.01690 -0.01885 -0.00117 2.65196 R11 2.34529 -0.06741 0.02531 -0.13106 -0.10575 2.23954 R12 2.68363 -0.00137 -0.00102 -0.00249 -0.00334 2.68029 R13 2.59016 0.00491 -0.00167 0.00816 0.00657 2.59673 R14 2.43595 0.00082 -0.00018 0.00130 0.00104 2.43700 R15 2.02189 0.00036 0.00013 0.00074 0.00087 2.02276 R16 2.56163 0.00161 -0.00160 0.00426 0.00244 2.56407 R17 2.53421 -0.00366 -0.00116 -0.00580 -0.00703 2.52719 R18 2.56556 -0.00222 0.00381 -0.00341 -0.00045 2.56511 R19 2.42206 -0.00050 0.00130 -0.00053 -0.00005 2.42201 R20 2.60751 -0.00365 -0.00623 -0.00455 -0.01078 2.59673 R21 2.59327 0.00406 0.00172 0.00842 0.01013 2.60341 R22 1.87965 -0.00034 0.00046 -0.00123 -0.00077 1.87887 R23 2.37338 0.00929 -0.00391 0.03699 0.03308 2.40646 R24 2.59821 -0.01165 -0.01420 -0.01927 -0.03347 2.56474 R25 2.04982 -0.00009 0.00355 0.00048 0.00403 2.05385 R26 2.78283 -0.00483 -0.00266 -0.01276 -0.01542 2.76741 R27 2.78180 -0.00479 -0.00288 -0.01296 -0.01584 2.76596 R28 2.04223 0.00061 0.00051 0.00258 0.00309 2.04532 R29 2.03765 -0.00034 0.00201 -0.00008 0.00193 2.03957 R30 2.05063 0.00046 0.00059 0.00198 0.00257 2.05320 R31 2.04114 0.00053 0.00072 0.00263 0.00335 2.04450 R32 2.05249 0.00063 0.00051 0.00250 0.00301 2.05550 R33 2.04468 0.00035 0.00070 0.00197 0.00267 2.04735 A1 1.93474 0.00168 0.00285 0.00839 0.01122 1.94597 A2 1.95055 -0.00079 -0.00091 -0.00646 -0.00745 1.94311 A3 1.93839 -0.00014 0.00063 -0.00249 -0.00203 1.93636 A4 1.86955 -0.00008 0.00187 0.00105 0.00295 1.87251 A5 1.91196 0.00012 -0.00015 0.00706 0.00689 1.91886 A6 1.85569 -0.00088 -0.00446 -0.00784 -0.01235 1.84333 A7 1.91515 -0.00017 -0.00064 -0.00228 -0.00293 1.91222 A8 1.93508 -0.00025 0.00045 -0.00289 -0.00245 1.93263 A9 1.91211 0.00119 0.00108 0.00773 0.00881 1.92093 A10 1.89223 -0.00011 -0.00041 -0.00147 -0.00189 1.89034 A11 1.90515 -0.00052 -0.00036 -0.00242 -0.00277 1.90238 A12 1.90376 -0.00017 -0.00014 0.00122 0.00108 1.90484 A13 1.90519 0.00019 0.00175 0.00292 0.00467 1.90985 A14 1.93327 0.00100 -0.00409 0.00716 -0.00164 1.93162 A15 2.23756 0.00581 0.01042 0.02548 0.02672 2.26427 A16 2.10007 -0.00559 0.00640 -0.01059 -0.01314 2.08692 A17 2.38513 0.00156 0.00306 0.00139 0.00318 2.38832 A18 2.07611 -0.00220 -0.00178 -0.00759 -0.00764 2.06847 A19 1.82194 0.00064 -0.00129 0.00618 0.00444 1.82638 A20 1.93673 -0.00223 0.00311 -0.01049 -0.00720 1.92952 A21 2.22474 0.00290 0.00187 0.01236 0.01400 2.23875 A22 2.12128 -0.00064 -0.00503 -0.00115 -0.00639 2.11489 A23 1.85660 0.00251 -0.00429 0.01078 0.00640 1.86300 A24 2.11421 0.00027 -0.00328 0.00432 0.00103 2.11523 A25 2.21967 0.00083 -0.00017 0.00154 0.00140 2.22107 A26 1.94173 -0.00110 0.00333 -0.00572 -0.00242 1.93931 A27 1.86707 0.00020 -0.00097 -0.00016 -0.00094 1.86613 A28 2.21442 0.00242 0.00342 0.00810 0.01145 2.22586 A29 2.20163 -0.00261 -0.00243 -0.00775 -0.01047 2.19117 A30 2.01240 -0.00516 0.00105 -0.01307 -0.01318 1.99922 A31 2.13474 0.00143 -0.00057 0.00400 0.00320 2.13794 A32 2.04793 -0.00161 0.00695 -0.00588 0.00073 2.04866 A33 2.09991 0.00023 -0.00637 0.00334 -0.00335 2.09656 A34 2.19468 0.00251 0.00286 0.00157 0.00605 2.20073 A35 1.98341 -0.00258 -0.00106 -0.00525 -0.00727 1.97614 A36 2.10509 0.00008 -0.00174 0.00375 0.00100 2.10609 A37 2.18647 -0.00265 -0.00388 -0.01105 -0.01493 2.17153 A38 2.19078 -0.01160 -0.01072 -0.05208 -0.07102 2.11975 A39 2.11317 0.01266 0.02677 0.06937 0.08786 2.20104 A40 1.96444 0.00067 0.00189 0.00415 -0.00215 1.96230 A41 1.98772 0.00089 0.00081 0.02936 0.02605 2.01377 A42 1.95731 0.00311 0.00382 0.04101 0.04138 1.99869 A43 1.94423 0.00239 0.00740 0.03553 0.03952 1.98375 A44 1.89099 0.00025 -0.00033 0.00379 0.00346 1.89446 A45 1.90787 0.00065 -0.00048 0.00423 0.00374 1.91161 A46 1.94885 -0.00141 -0.00006 -0.01187 -0.01193 1.93692 A47 1.90890 -0.00021 -0.00013 -0.00017 -0.00031 1.90859 A48 1.90254 0.00076 0.00054 0.00624 0.00679 1.90934 A49 1.90435 -0.00003 0.00045 -0.00204 -0.00159 1.90276 A50 1.89339 0.00098 -0.00128 0.00652 0.00524 1.89863 A51 1.96671 -0.00171 -0.00117 -0.01428 -0.01545 1.95125 A52 1.91664 0.00037 0.00063 0.00192 0.00254 1.91918 A53 1.89439 0.00032 0.00100 0.00336 0.00436 1.89875 A54 1.89044 -0.00076 -0.00045 -0.00232 -0.00278 1.88767 A55 1.90072 0.00080 0.00130 0.00514 0.00644 1.90715 D1 1.06652 0.00039 -0.00030 0.00581 0.00552 1.07204 D2 -3.12694 -0.00001 -0.00094 0.00069 -0.00023 -3.12717 D3 -1.02483 0.00040 -0.00013 0.00540 0.00530 -1.01954 D4 -3.13245 0.00089 0.00336 0.00850 0.01184 -3.12061 D5 -1.04272 0.00049 0.00272 0.00338 0.00609 -1.03663 D6 1.05938 0.00090 0.00353 0.00810 0.01162 1.07100 D7 -1.06330 -0.00083 -0.00247 -0.00728 -0.00976 -1.07306 D8 1.02643 -0.00123 -0.00311 -0.01239 -0.01551 1.01092 D9 3.12853 -0.00082 -0.00230 -0.00768 -0.00998 3.11855 D10 -1.03733 -0.00031 -0.00020 -0.00228 -0.00248 -1.03981 D11 3.11366 -0.00030 -0.00194 -0.00009 -0.00206 3.11160 D12 1.10786 0.00071 0.00236 0.00501 0.00740 1.11527 D13 -0.89542 -0.00050 -0.00176 0.00374 0.00196 -0.89347 D14 2.39016 -0.00043 -0.00084 0.00281 0.00211 2.39227 D15 1.22687 0.00104 0.00243 0.01088 0.01323 1.24010 D16 -1.77074 0.00111 0.00335 0.00995 0.01338 -1.75736 D17 -3.01316 0.00071 0.00097 0.01565 0.01648 -2.99668 D18 0.27242 0.00078 0.00189 0.01471 0.01663 0.28905 D19 -3.12659 0.00177 0.01630 0.02787 0.04438 -3.08220 D20 0.01793 0.00221 0.01685 0.03373 0.05013 0.06806 D21 0.18489 -0.00594 -0.03126 -0.12179 -0.15541 0.02948 D22 -2.95378 -0.00550 -0.03071 -0.11593 -0.14966 -3.10344 D23 0.01192 -0.00287 -0.01911 -0.04713 -0.06599 -0.05407 D24 -3.13381 -0.00207 -0.01500 -0.02467 -0.03887 3.11051 D25 2.99898 0.00535 0.02556 0.09287 0.11498 3.11397 D26 -0.14675 0.00615 0.02967 0.11533 0.14211 -0.00464 D27 -3.11116 -0.00045 0.00348 -0.01579 -0.01242 -3.12358 D28 -0.00108 0.00052 0.00112 0.01027 0.01114 0.01006 D29 0.02780 -0.00085 0.00297 -0.02109 -0.01766 0.01014 D30 3.13788 0.00012 0.00062 0.00496 0.00590 -3.13940 D31 3.10469 0.00016 -0.00398 0.01128 0.00752 3.11221 D32 -0.02550 -0.00051 -0.00511 -0.00549 -0.01103 -0.03653 D33 -0.03483 0.00047 -0.00358 0.01543 0.01158 -0.02325 D34 3.11816 -0.00020 -0.00472 -0.00134 -0.00697 3.11119 D35 -0.00896 0.00076 -0.00108 0.01740 0.01601 0.00705 D36 -3.12121 -0.00022 0.00104 -0.00716 -0.00604 -3.12724 D37 -3.03295 -0.00052 -0.00039 -0.00836 -0.00858 -3.04153 D38 -0.01434 -0.00045 -0.00134 -0.00715 -0.00846 -0.02280 D39 3.04144 -0.00009 0.00198 -0.00479 -0.00275 3.03869 D40 -0.11145 0.00061 0.00318 0.01196 0.01551 -0.09594 D41 0.03201 -0.00011 0.00324 -0.00628 -0.00282 0.02919 D42 -3.12087 0.00060 0.00445 0.01046 0.01544 -3.10543 D43 -0.00079 -0.00095 -0.00665 -0.01573 -0.02227 -0.02307 D44 -3.12889 -0.00178 -0.00803 -0.03567 -0.04418 3.11012 D45 0.03231 0.00043 0.00526 0.00440 0.00989 0.04221 D46 -3.07176 -0.00099 0.00509 -0.04022 -0.03558 -3.10734 D47 -0.04020 0.00153 0.00860 0.02964 0.03768 -0.00253 D48 3.10580 0.00068 0.00422 0.00575 0.00871 3.11451 D49 3.06279 0.00295 0.00908 0.07536 0.08445 -3.13595 D50 -0.07440 0.00210 0.00469 0.05147 0.05549 -0.01892 D51 3.02976 0.00200 0.00226 0.05396 0.05646 3.08622 D52 -0.07511 0.00058 0.00195 0.01026 0.01197 -0.06313 D53 -2.67571 -0.01640 -0.06361 -0.27535 -0.34388 -3.01959 D54 0.26789 -0.00474 -0.00206 -0.13222 -0.12937 0.13852 D55 -0.49115 0.01147 0.04380 0.17218 0.21331 -0.27784 D56 -2.71929 0.00467 0.03002 0.06188 0.08883 -2.63046 D57 2.83389 -0.00068 -0.02002 0.03237 0.01542 2.84931 D58 0.60575 -0.00748 -0.03380 -0.07793 -0.10906 0.49669 D59 3.05714 -0.00378 -0.00741 -0.06165 -0.06923 2.98791 D60 0.97825 -0.00405 -0.00678 -0.06610 -0.07306 0.90519 D61 -1.13060 -0.00354 -0.00699 -0.05873 -0.06590 -1.19651 D62 -0.99119 0.00335 0.00435 0.05067 0.05521 -0.93597 D63 -3.07008 0.00308 0.00498 0.04622 0.05138 -3.01870 D64 1.10426 0.00359 0.00477 0.05359 0.05854 1.16279 D65 -3.03653 0.00340 0.00630 0.06212 0.06908 -2.96745 D66 1.14868 0.00341 0.00667 0.06249 0.06982 1.21850 D67 -0.97347 0.00328 0.00536 0.06426 0.07028 -0.90318 D68 0.99556 -0.00242 -0.00343 -0.04195 -0.04606 0.94951 D69 -1.10241 -0.00241 -0.00306 -0.04159 -0.04531 -1.14772 D70 3.05863 -0.00254 -0.00437 -0.03982 -0.04485 3.01378 Item Value Threshold Converged? Maximum Force 0.067407 0.000450 NO RMS Force 0.006345 0.000300 NO Maximum Displacement 0.637779 0.001800 NO RMS Displacement 0.143252 0.001200 NO Predicted change in Energy=-1.826056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.127367 -5.017632 1.763783 2 6 0 7.171489 -5.783406 3.077196 3 8 0 6.996926 -5.883453 0.668229 4 6 0 4.428438 -1.070891 0.912034 5 6 0 4.710109 -2.415794 1.309448 6 6 0 3.971341 -3.533016 1.776082 7 7 0 4.756556 -4.528353 2.012341 8 7 0 6.015014 -4.110112 1.725299 9 6 0 6.013601 -2.849602 1.278577 10 7 0 7.106469 -2.156114 0.869619 11 6 0 6.858241 -0.971715 0.447403 12 7 0 5.593828 -0.433787 0.458849 13 1 0 8.010069 -4.401950 1.644868 14 1 0 8.034249 -6.444609 3.084186 15 1 0 7.257887 -5.101501 3.916623 16 1 0 6.272633 -6.375675 3.192099 17 1 0 7.735552 -6.483232 0.649102 18 7 0 7.920767 -0.230451 -0.021132 19 1 0 2.916236 -3.608643 1.939738 20 1 0 5.435639 0.496588 0.145916 21 8 0 3.397834 -0.486032 0.895136 22 6 0 7.819228 0.935171 -0.523797 23 7 0 8.883073 1.555553 -1.094201 24 1 0 6.922114 1.548403 -0.543254 25 6 0 10.190964 0.978884 -0.775630 26 6 0 8.849668 3.016578 -1.012596 27 1 0 10.937027 1.450914 -1.401751 28 1 0 10.175816 -0.081734 -0.974970 29 1 0 10.442746 1.139269 0.269058 30 1 0 9.634514 3.418536 -1.639459 31 1 0 9.000218 3.367795 0.005798 32 1 0 7.900385 3.386011 -1.381593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520989 0.000000 3 O 1.402462 2.417354 0.000000 4 C 4.856589 5.866860 5.460524 0.000000 5 C 3.580379 4.530357 4.203017 1.430399 0.000000 6 C 3.487798 4.122875 3.988241 2.649071 1.418347 7 N 2.433499 2.922495 2.943161 3.643127 2.226908 8 N 1.436107 2.442329 2.286108 3.523561 2.178628 9 C 2.485207 3.630832 3.247108 2.410582 1.374130 10 N 2.998041 4.246748 3.734383 2.889872 2.450189 11 C 4.263183 5.492386 4.918656 2.475815 2.728179 12 N 5.006619 6.161427 5.631287 1.403357 2.330844 13 H 1.082760 2.159444 2.043315 4.945814 3.866143 14 H 2.145265 1.087011 2.688454 6.826196 5.516425 15 H 2.158422 1.084941 3.351360 5.768809 4.527864 16 H 2.148241 1.082556 2.671480 6.061393 4.654730 17 H 1.939172 2.589124 0.951666 6.348194 5.112085 18 N 5.170348 6.402839 5.769327 3.711266 4.105422 19 H 4.444078 4.912289 4.841852 3.127797 2.244578 20 H 5.990497 7.144501 6.589033 2.014543 3.219033 21 O 5.932905 6.860323 6.491311 1.185112 2.370169 22 C 6.414636 7.650227 6.970706 4.193250 4.925076 23 N 7.379522 8.613384 7.874168 5.546797 6.242016 24 H 6.962569 8.180786 7.530324 3.898331 4.903094 25 C 7.196697 8.348057 7.705730 6.344800 6.775778 26 C 8.673127 9.847964 9.244912 6.321304 7.213773 27 H 8.147159 9.304602 8.579170 7.353559 7.815148 28 H 6.415364 7.612824 6.816552 6.129565 6.367131 29 H 7.150760 8.155378 7.832729 6.439730 6.825248 30 H 9.435930 10.629631 9.940287 7.332687 8.184451 31 H 8.770033 9.824572 9.488814 6.436177 7.318091 32 H 9.006229 10.222049 9.536298 6.097468 7.147063 6 7 8 9 10 6 C 0.000000 7 N 1.289603 0.000000 8 N 2.124198 1.356847 0.000000 9 C 2.210293 2.221886 1.337329 0.000000 10 N 3.542113 3.529224 2.396158 1.357399 0.000000 11 C 4.081647 4.417667 3.491932 2.220524 1.281673 12 N 3.738020 4.458681 3.911095 2.585406 2.328783 13 H 4.133230 3.276639 2.017891 2.555355 2.541905 14 H 5.166791 3.945144 3.372501 4.501924 4.914903 15 H 4.224151 3.195536 2.707302 3.684913 4.240573 16 H 3.921959 2.665130 2.711208 4.020182 4.888138 17 H 4.913568 3.815022 3.122523 4.069966 4.378164 18 N 5.452969 5.711322 4.661940 3.490913 2.272597 19 H 1.070396 2.058619 3.146407 3.256831 4.562132 20 H 4.586864 5.403215 4.904265 3.579657 3.217491 21 O 3.223211 4.408472 4.546730 3.546227 4.067408 22 C 6.329326 6.757369 5.811067 4.564355 3.464921 23 N 7.632639 7.980768 6.948029 5.767957 4.559538 24 H 6.317215 6.938852 6.163437 4.846329 3.969086 25 C 8.096431 8.224064 7.042094 6.027224 4.695654 26 C 8.629716 9.101088 8.143774 6.906868 5.773926 27 H 9.135588 9.252344 8.057895 7.065318 5.730876 28 H 7.614141 7.620028 6.389958 5.483028 4.138412 29 H 8.122835 8.215457 7.020075 6.045456 4.727681 30 H 9.594870 10.014148 9.005717 7.804838 6.615377 31 H 8.720362 9.186078 8.233300 7.013977 5.903054 32 H 8.560446 9.167311 8.330622 7.036996 6.034352 11 12 13 14 15 11 C 0.000000 12 N 1.374132 0.000000 13 H 3.811449 4.794912 0.000000 14 H 6.187745 6.998431 2.498935 0.000000 15 H 5.408358 6.042586 2.493194 1.760575 0.000000 16 H 6.089259 6.575521 3.050935 1.766264 1.766120 17 H 5.584548 6.420200 2.323498 2.453639 3.579670 18 N 1.377664 2.384611 4.492764 6.947779 6.298607 19 H 4.971906 4.409336 5.163663 5.962090 4.998663 20 H 2.066544 0.994258 5.733256 7.972855 6.991239 21 O 3.522892 2.239524 6.096657 7.860847 6.732900 22 C 2.345834 2.791423 5.764060 8.217355 7.514907 23 N 3.586582 4.145910 6.614868 9.065430 8.489167 24 H 2.708593 2.587978 6.432591 8.847791 8.014017 25 C 4.050641 4.965203 6.290349 8.640478 8.221390 26 C 4.690828 4.966957 7.924746 10.342273 9.629859 27 H 5.091659 5.963531 7.218378 9.533574 9.206265 28 H 3.717730 4.813979 5.497115 7.845332 7.592104 29 H 4.163741 5.101228 6.206116 8.440439 7.899067 30 H 5.597945 5.964095 8.636297 11.052390 10.445546 31 H 4.859468 5.124527 8.002242 10.329223 9.489955 32 H 4.839531 4.826829 8.356065 10.798249 10.026053 16 17 18 19 20 16 H 0.000000 17 H 2.935734 0.000000 18 N 7.127761 6.291326 0.000000 19 H 4.526618 5.758021 6.348426 0.000000 20 H 7.563583 7.366185 2.594677 5.139855 0.000000 21 O 6.944667 7.405589 4.621882 3.327736 2.383175 22 C 8.345556 7.511018 1.273443 7.124224 2.514431 23 N 9.385688 8.305298 2.295065 8.454398 3.813672 24 H 8.784401 8.160303 2.105764 6.986231 1.947017 25 C 9.229612 7.983864 2.680589 9.018885 4.867748 26 C 10.608252 9.708187 3.519810 9.370990 4.398647 27 H 10.203702 8.798074 3.718995 10.054737 5.794072 28 H 8.497823 7.040715 2.452993 8.581148 4.905112 29 H 9.077907 8.097892 2.884567 9.054401 5.049685 30 H 11.426845 10.338694 4.344079 10.359882 5.418108 31 H 10.607896 9.952686 3.756770 9.456513 4.579267 32 H 10.902236 10.077343 3.863945 9.208591 4.093533 21 22 23 24 25 21 O 0.000000 22 C 4.856121 0.000000 23 N 6.181697 1.357204 0.000000 24 H 4.316068 1.086851 2.036898 0.000000 25 C 7.147311 2.385469 1.464450 3.326219 0.000000 26 C 6.755015 2.373392 1.463684 2.468053 2.451005 27 H 8.115841 3.279857 2.079486 4.106829 1.082335 28 H 7.042855 2.605986 2.089524 3.664738 1.079295 29 H 7.257022 2.748294 2.112900 3.636219 1.086504 30 H 7.782417 3.272166 2.081508 3.472201 2.647214 31 H 6.857814 2.755516 2.123191 2.816054 2.781259 32 H 6.359967 2.597887 2.097343 2.244243 3.377603 26 27 28 29 30 26 C 0.000000 27 H 2.638145 0.000000 28 H 3.370405 1.763688 0.000000 29 H 2.775756 1.770039 1.763436 0.000000 30 H 1.081902 2.371620 3.603672 3.080704 0.000000 31 H 1.087724 3.067059 3.774015 2.667681 1.764023 32 H 1.083410 3.600861 4.167516 3.773075 1.753499 31 32 31 H 0.000000 32 H 1.770541 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947266 -1.700149 -0.038476 2 6 0 4.053757 -2.004359 -1.036747 3 8 0 3.352053 -1.972896 1.276308 4 6 0 0.249519 2.337973 0.008230 5 6 0 1.442123 1.548215 0.003790 6 6 0 2.840014 1.785053 0.042737 7 7 0 3.489373 0.671996 -0.007392 8 7 0 2.564044 -0.317032 -0.088773 9 6 0 1.323132 0.180788 -0.061165 10 7 0 0.179197 -0.549544 -0.084820 11 6 0 -0.896564 0.143506 -0.013370 12 7 0 -0.888356 1.516907 0.030674 13 1 0 2.050342 -2.259786 -0.272362 14 1 0 4.306218 -3.060594 -0.989584 15 1 0 3.732700 -1.775486 -2.047507 16 1 0 4.935099 -1.420600 -0.803533 17 1 0 3.588280 -2.891779 1.350590 18 7 0 -2.091442 -0.541853 0.009180 19 1 0 3.352192 2.723344 0.097807 20 1 0 -1.740346 2.028400 0.062856 21 8 0 0.121099 3.516010 0.023326 22 6 0 -3.233642 0.006746 0.135966 23 7 0 -4.361142 -0.732672 0.290914 24 1 0 -3.436606 1.074377 0.121314 25 6 0 -4.235360 -2.149574 -0.057197 26 6 0 -5.575713 -0.104968 -0.231748 27 1 0 -5.137810 -2.661267 0.251352 28 1 0 -3.388672 -2.574356 0.460062 29 1 0 -4.096581 -2.276361 -1.127317 30 1 0 -6.432508 -0.680593 0.092399 31 1 0 -5.572906 -0.062681 -1.318646 32 1 0 -5.673521 0.898471 0.164891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7213561 0.2233230 0.1767790 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.5136868446 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002696 -0.000438 -0.000481 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.236249231 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414985 -0.003975139 -0.001126340 2 6 -0.000336414 0.000183782 -0.000053051 3 8 0.003511856 -0.000989157 0.000726032 4 6 0.014790667 -0.011662711 -0.004593695 5 6 -0.000338627 0.001177024 0.001337484 6 6 0.002327257 0.002174952 0.001235956 7 7 0.000272652 -0.002273637 0.001503276 8 7 -0.001322254 0.001173834 -0.001544120 9 6 0.001107996 -0.000187529 -0.001212077 10 7 0.001764383 -0.002936477 -0.000402114 11 6 -0.004786849 0.007425613 0.001220977 12 7 0.005549489 -0.002198502 0.001527059 13 1 -0.001241452 -0.000154169 0.000940212 14 1 -0.000407537 0.000188397 0.000321739 15 1 0.000113361 -0.000454813 -0.000592822 16 1 0.000965586 0.000439606 -0.000069976 17 1 -0.003518898 0.003130982 0.000463005 18 7 -0.001880661 0.006473002 -0.006151540 19 1 0.000128011 -0.000769793 0.000096491 20 1 -0.000716881 -0.000280996 0.000062854 21 8 -0.022454586 0.013266779 0.000679451 22 6 0.003452943 -0.008414799 0.001466121 23 7 0.001503071 0.006039461 0.019683988 24 1 0.000815662 -0.005306997 -0.002211488 25 6 -0.001447673 -0.001063632 -0.008154748 26 6 0.000768577 -0.003719698 -0.006271161 27 1 -0.000450989 0.000263625 0.000229378 28 1 0.000418270 0.001988492 0.000799231 29 1 0.000168126 -0.000660273 -0.000227459 30 1 -0.001072179 0.000348348 0.000275004 31 1 0.000384690 0.000613027 -0.000536205 32 1 0.000517418 0.000161398 0.000578535 ------------------------------------------------------------------- Cartesian Forces: Max 0.022454586 RMS 0.004607238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026064628 RMS 0.002824567 Search for a local minimum. Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-02 DEPred=-1.83D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8789D+00 Trust test= 7.44D-01 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00797 0.00922 0.01030 0.01050 Eigenvalues --- 0.01213 0.01342 0.01405 0.01494 0.01578 Eigenvalues --- 0.01812 0.01819 0.01907 0.01978 0.01988 Eigenvalues --- 0.02000 0.02131 0.02328 0.02473 0.02657 Eigenvalues --- 0.04704 0.05178 0.05421 0.05534 0.05657 Eigenvalues --- 0.07303 0.07393 0.07631 0.07664 0.08451 Eigenvalues --- 0.15089 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16141 0.17765 0.19218 Eigenvalues --- 0.19887 0.20614 0.21529 0.22773 0.23649 Eigenvalues --- 0.24446 0.24766 0.24931 0.24959 0.24998 Eigenvalues --- 0.25040 0.25314 0.27589 0.33327 0.33435 Eigenvalues --- 0.33524 0.33677 0.33715 0.33902 0.33944 Eigenvalues --- 0.33993 0.34006 0.34097 0.34161 0.34320 Eigenvalues --- 0.35844 0.36423 0.37223 0.37688 0.38206 Eigenvalues --- 0.38486 0.40064 0.41458 0.43648 0.44413 Eigenvalues --- 0.46555 0.47482 0.47670 0.48478 0.49367 Eigenvalues --- 0.51012 0.58998 0.69331 0.71499 0.91075 RFO step: Lambda=-7.15256891D-03 EMin= 2.30001038D-03 Quartic linear search produced a step of -0.05923. Iteration 1 RMS(Cart)= 0.06101921 RMS(Int)= 0.00239265 Iteration 2 RMS(Cart)= 0.00528578 RMS(Int)= 0.00094395 Iteration 3 RMS(Cart)= 0.00002157 RMS(Int)= 0.00094390 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87425 -0.00051 0.00020 -0.00391 -0.00371 2.87055 R2 2.65027 -0.00225 0.00039 -0.00735 -0.00697 2.64330 R3 2.71385 0.00144 -0.00045 0.00585 0.00540 2.71924 R4 2.04612 -0.00120 -0.00037 -0.00264 -0.00301 2.04311 R5 2.05415 -0.00044 -0.00020 -0.00103 -0.00124 2.05292 R6 2.05024 -0.00074 -0.00013 -0.00213 -0.00226 2.04798 R7 2.04574 -0.00105 -0.00026 -0.00254 -0.00280 2.04294 R8 1.79839 -0.00471 -0.00043 -0.00920 -0.00963 1.78875 R9 2.70306 0.00240 0.00069 0.00447 0.00510 2.70816 R10 2.65196 0.00346 0.00007 0.00755 0.00761 2.65957 R11 2.23954 0.02606 0.00626 0.02307 0.02934 2.26887 R12 2.68029 0.00016 0.00020 -0.00084 -0.00066 2.67963 R13 2.59673 0.00212 -0.00039 0.00750 0.00700 2.60373 R14 2.43700 0.00096 -0.00006 0.00141 0.00141 2.43841 R15 2.02276 -0.00006 -0.00005 0.00025 0.00020 2.02295 R16 2.56407 -0.00077 -0.00014 -0.00219 -0.00227 2.56179 R17 2.52719 0.00086 0.00042 -0.00163 -0.00124 2.52595 R18 2.56511 -0.00054 0.00003 -0.00146 -0.00142 2.56369 R19 2.42201 0.00191 0.00000 0.00244 0.00251 2.42452 R20 2.59673 -0.00075 0.00064 -0.00884 -0.00816 2.58858 R21 2.60341 0.00086 -0.00060 0.00389 0.00329 2.60670 R22 1.87887 -0.00017 0.00005 0.00016 0.00020 1.87908 R23 2.40646 -0.01155 -0.00196 -0.02416 -0.02612 2.38034 R24 2.56474 -0.00025 0.00198 -0.01434 -0.01235 2.55239 R25 2.05385 -0.00363 -0.00024 -0.00871 -0.00895 2.04491 R26 2.76741 -0.00298 0.00091 -0.01114 -0.01022 2.75719 R27 2.76596 -0.00294 0.00094 -0.01049 -0.00955 2.75641 R28 2.04532 -0.00033 -0.00018 -0.00070 -0.00089 2.04443 R29 2.03957 -0.00211 -0.00011 -0.00571 -0.00582 2.03375 R30 2.05320 -0.00028 -0.00015 -0.00057 -0.00072 2.05247 R31 2.04450 -0.00081 -0.00020 -0.00208 -0.00227 2.04222 R32 2.05550 -0.00025 -0.00018 -0.00041 -0.00059 2.05491 R33 2.04735 -0.00060 -0.00016 -0.00161 -0.00177 2.04558 A1 1.94597 0.00055 -0.00066 0.00877 0.00810 1.95406 A2 1.94311 0.00046 0.00044 0.00098 0.00141 1.94451 A3 1.93636 -0.00038 0.00012 -0.00322 -0.00311 1.93325 A4 1.87251 -0.00048 -0.00018 -0.00014 -0.00033 1.87217 A5 1.91886 0.00016 -0.00041 0.00325 0.00284 1.92170 A6 1.84333 -0.00035 0.00073 -0.01052 -0.00979 1.83354 A7 1.91222 0.00045 0.00017 0.00172 0.00189 1.91411 A8 1.93263 -0.00013 0.00015 -0.00081 -0.00067 1.93196 A9 1.92093 0.00012 -0.00052 0.00311 0.00259 1.92351 A10 1.89034 -0.00022 0.00011 -0.00254 -0.00243 1.88791 A11 1.90238 -0.00026 0.00016 -0.00208 -0.00192 1.90046 A12 1.90484 0.00004 -0.00006 0.00048 0.00042 1.90526 A13 1.90985 -0.00076 -0.00028 -0.00356 -0.00383 1.90602 A14 1.93162 -0.00305 0.00010 -0.01260 -0.01292 1.91870 A15 2.26427 0.00160 -0.00158 0.01415 0.01266 2.27693 A16 2.08692 0.00151 0.00078 -0.00051 0.00039 2.08731 A17 2.38832 0.00059 -0.00019 0.00435 0.00445 2.39276 A18 2.06847 0.00121 0.00045 0.00235 0.00253 2.07100 A19 1.82638 -0.00180 -0.00026 -0.00670 -0.00697 1.81941 A20 1.92952 0.00187 0.00043 0.00691 0.00720 1.93672 A21 2.23875 -0.00015 -0.00083 0.00499 0.00413 2.24288 A22 2.11489 -0.00171 0.00038 -0.01174 -0.01139 2.10350 A23 1.86300 -0.00103 -0.00038 -0.00429 -0.00467 1.85833 A24 2.11523 -0.00087 -0.00006 -0.00439 -0.00443 2.11080 A25 2.22107 0.00028 -0.00008 0.00296 0.00288 2.22395 A26 1.93931 0.00063 0.00014 0.00292 0.00298 1.94228 A27 1.86613 0.00035 0.00006 0.00167 0.00167 1.86780 A28 2.22586 0.00052 -0.00068 0.00687 0.00601 2.23187 A29 2.19117 -0.00087 0.00062 -0.00851 -0.00766 2.18351 A30 1.99922 -0.00072 0.00078 -0.00751 -0.00700 1.99222 A31 2.13794 0.00015 -0.00019 0.00129 0.00094 2.13888 A32 2.04866 -0.00285 -0.00004 -0.00927 -0.00922 2.03945 A33 2.09656 0.00270 0.00020 0.00792 0.00821 2.10477 A34 2.20073 0.00203 -0.00036 0.01349 0.01288 2.21361 A35 1.97614 -0.00171 0.00043 -0.01273 -0.01219 1.96395 A36 2.10609 -0.00031 -0.00006 -0.00060 -0.00054 2.10555 A37 2.17153 -0.00552 0.00088 -0.02144 -0.02055 2.15098 A38 2.11975 0.00823 0.00421 0.01881 0.02258 2.14233 A39 2.20104 -0.00656 -0.00520 -0.00928 -0.01493 2.18610 A40 1.96230 -0.00164 0.00013 -0.00871 -0.00902 1.95327 A41 2.01377 0.00385 -0.00154 0.06021 0.05248 2.06625 A42 1.99869 0.00072 -0.00245 0.04980 0.04057 2.03925 A43 1.98375 -0.00095 -0.00234 0.04043 0.03118 2.01493 A44 1.89446 -0.00070 -0.00021 -0.00341 -0.00361 1.89085 A45 1.91161 0.00069 -0.00022 0.00445 0.00423 1.91584 A46 1.93692 0.00063 0.00071 0.00158 0.00229 1.93920 A47 1.90859 0.00013 0.00002 0.00119 0.00121 1.90980 A48 1.90934 -0.00001 -0.00040 0.00086 0.00046 1.90980 A49 1.90276 -0.00073 0.00009 -0.00464 -0.00454 1.89822 A50 1.89863 0.00073 -0.00031 0.00469 0.00438 1.90301 A51 1.95125 0.00083 0.00092 0.00278 0.00368 1.95494 A52 1.91918 0.00025 -0.00015 0.00192 0.00177 1.92095 A53 1.89875 -0.00071 -0.00026 -0.00299 -0.00325 1.89550 A54 1.88767 -0.00060 0.00016 -0.00512 -0.00496 1.88271 A55 1.90715 -0.00054 -0.00038 -0.00159 -0.00197 1.90518 D1 1.07204 0.00012 -0.00033 0.00171 0.00137 1.07342 D2 -3.12717 0.00004 0.00001 -0.00085 -0.00085 -3.12802 D3 -1.01954 0.00008 -0.00031 0.00127 0.00095 -1.01859 D4 -3.12061 0.00019 -0.00070 0.00812 0.00743 -3.11318 D5 -1.03663 0.00011 -0.00036 0.00556 0.00521 -1.03143 D6 1.07100 0.00016 -0.00069 0.00769 0.00700 1.07800 D7 -1.07306 -0.00020 0.00058 -0.00641 -0.00583 -1.07889 D8 1.01092 -0.00028 0.00092 -0.00897 -0.00805 1.00286 D9 3.11855 -0.00024 0.00059 -0.00685 -0.00626 3.11229 D10 -1.03981 0.00021 0.00015 0.00188 0.00202 -1.03779 D11 3.11160 -0.00037 0.00012 -0.00464 -0.00452 3.10707 D12 1.11527 0.00022 -0.00044 0.00618 0.00576 1.12102 D13 -0.89347 0.00027 -0.00012 0.01881 0.01873 -0.87474 D14 2.39227 -0.00019 -0.00012 0.00448 0.00433 2.39660 D15 1.24010 0.00091 -0.00078 0.03017 0.02941 1.26951 D16 -1.75736 0.00045 -0.00079 0.01584 0.01501 -1.74234 D17 -2.99668 0.00069 -0.00098 0.02865 0.02771 -2.96898 D18 0.28905 0.00024 -0.00098 0.01432 0.01331 0.30236 D19 -3.08220 -0.00171 -0.00263 -0.05229 -0.05475 -3.13696 D20 0.06806 -0.00179 -0.00297 -0.05229 -0.05500 0.01305 D21 0.02948 0.00042 0.00920 -0.01011 -0.00049 0.02899 D22 -3.10344 0.00034 0.00886 -0.01011 -0.00074 -3.10419 D23 -0.05407 0.00128 0.00391 0.04093 0.04484 -0.00923 D24 3.11051 0.00118 0.00230 0.03258 0.03477 -3.13791 D25 3.11397 -0.00061 -0.00681 0.00332 -0.00291 3.11105 D26 -0.00464 -0.00072 -0.00842 -0.00503 -0.01298 -0.01762 D27 -3.12358 -0.00065 0.00074 -0.02250 -0.02180 3.13781 D28 0.01006 -0.00006 -0.00066 0.00086 0.00031 0.01037 D29 0.01014 -0.00057 0.00105 -0.02248 -0.02155 -0.01140 D30 -3.13940 0.00002 -0.00035 0.00088 0.00057 -3.13884 D31 3.11221 0.00070 -0.00045 0.02247 0.02201 3.13423 D32 -0.03653 0.00095 0.00065 0.02723 0.02804 -0.00850 D33 -0.02325 0.00064 -0.00069 0.02243 0.02180 -0.00146 D34 3.11119 0.00088 0.00041 0.02719 0.02782 3.13901 D35 0.00705 0.00026 -0.00095 0.01301 0.01218 0.01923 D36 -3.12724 -0.00029 0.00036 -0.00851 -0.00798 -3.13522 D37 -3.04153 -0.00024 0.00051 -0.01056 -0.01006 -3.05159 D38 -0.02280 0.00015 0.00050 0.00177 0.00231 -0.02049 D39 3.03869 -0.00017 0.00016 -0.00331 -0.00315 3.03554 D40 -0.09594 -0.00042 -0.00092 -0.00803 -0.00903 -0.10497 D41 0.02919 -0.00048 0.00017 -0.01592 -0.01587 0.01332 D42 -3.10543 -0.00073 -0.00091 -0.02065 -0.02175 -3.12718 D43 -0.02307 0.00059 0.00132 0.01880 0.02018 -0.00289 D44 3.11012 0.00089 0.00262 0.02446 0.02727 3.13739 D45 0.04221 -0.00121 -0.00059 -0.03367 -0.03435 0.00785 D46 -3.10734 -0.00107 0.00211 -0.04300 -0.04086 3.13499 D47 -0.00253 0.00031 -0.00223 0.00316 0.00093 -0.00159 D48 3.11451 0.00041 -0.00052 0.01195 0.01163 3.12613 D49 -3.13595 0.00019 -0.00500 0.01281 0.00775 -3.12820 D50 -0.01892 0.00029 -0.00329 0.02160 0.01845 -0.00047 D51 3.08622 0.00027 -0.00334 0.02442 0.02103 3.10725 D52 -0.06313 0.00040 -0.00071 0.01530 0.01463 -0.04850 D53 -3.01959 -0.00056 0.02037 -0.10759 -0.08717 -3.10676 D54 0.13852 -0.00319 0.00766 -0.17458 -0.16698 -0.02845 D55 -0.27784 0.00142 -0.01263 0.11789 0.10631 -0.17153 D56 -2.63046 -0.00219 -0.00526 -0.06850 -0.07473 -2.70520 D57 2.84931 0.00366 -0.00091 0.17639 0.17645 3.02576 D58 0.49669 0.00006 0.00646 -0.00999 -0.00460 0.49210 D59 2.98791 -0.00193 0.00410 -0.08642 -0.08287 2.90504 D60 0.90519 -0.00207 0.00433 -0.08843 -0.08465 0.82054 D61 -1.19651 -0.00201 0.00390 -0.08657 -0.08322 -1.27973 D62 -0.93597 0.00236 -0.00327 0.10245 0.09973 -0.83624 D63 -3.01870 0.00222 -0.00304 0.10044 0.09795 -2.92075 D64 1.16279 0.00228 -0.00347 0.10230 0.09938 1.26218 D65 -2.96745 0.00335 -0.00409 0.12354 0.11947 -2.84798 D66 1.21850 0.00324 -0.00414 0.12242 0.11830 1.33681 D67 -0.90318 0.00320 -0.00416 0.12124 0.11709 -0.78609 D68 0.94951 -0.00236 0.00273 -0.06847 -0.06576 0.88375 D69 -1.14772 -0.00246 0.00268 -0.06959 -0.06693 -1.21465 D70 3.01378 -0.00251 0.00266 -0.07077 -0.06814 2.94564 Item Value Threshold Converged? Maximum Force 0.026065 0.000450 NO RMS Force 0.002825 0.000300 NO Maximum Displacement 0.221992 0.001800 NO RMS Displacement 0.061890 0.001200 NO Predicted change in Energy=-4.602064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.102382 -5.042247 1.757462 2 6 0 7.164416 -5.786088 3.080451 3 8 0 6.940479 -5.913067 0.674857 4 6 0 4.429990 -1.074517 0.862640 5 6 0 4.708678 -2.408204 1.306907 6 6 0 3.977118 -3.499313 1.840782 7 7 0 4.751189 -4.505708 2.070969 8 7 0 6.002872 -4.114460 1.727481 9 6 0 6.008013 -2.863779 1.255813 10 7 0 7.106680 -2.200142 0.816487 11 6 0 6.869934 -1.008716 0.403519 12 7 0 5.615140 -0.459462 0.417823 13 1 0 7.985966 -4.435184 1.617198 14 1 0 8.019443 -6.456229 3.083438 15 1 0 7.276209 -5.091953 3.905182 16 1 0 6.264087 -6.366826 3.224944 17 1 0 7.667941 -6.518208 0.650479 18 7 0 7.950227 -0.279855 -0.048685 19 1 0 2.927584 -3.563574 2.041572 20 1 0 5.466008 0.471866 0.102944 21 8 0 3.399767 -0.458160 0.846041 22 6 0 7.850335 0.886560 -0.513594 23 7 0 8.909372 1.576394 -0.989900 24 1 0 6.924518 1.433541 -0.634644 25 6 0 10.246260 1.036309 -0.766660 26 6 0 8.810041 3.031513 -0.970860 27 1 0 10.939230 1.568388 -1.404719 28 1 0 10.262166 -0.010603 -1.015579 29 1 0 10.547289 1.153400 0.270321 30 1 0 9.560283 3.444653 -1.629921 31 1 0 8.962807 3.437399 0.026328 32 1 0 7.839578 3.342275 -1.336076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519028 0.000000 3 O 1.398776 2.419329 0.000000 4 C 4.866752 5.881724 5.454300 0.000000 5 C 3.587618 4.537203 4.202914 1.433095 0.000000 6 C 3.486383 4.113999 3.995885 2.653580 1.417999 7 N 2.431928 2.912403 2.953435 3.651890 2.232738 8 N 1.438962 2.444187 2.285194 3.530321 2.182460 9 C 2.488979 3.634069 3.241166 2.417893 1.377836 10 N 2.993829 4.241211 3.719340 2.904107 2.456464 11 C 4.261052 5.484156 4.912358 2.483637 2.728682 12 N 5.000844 6.153275 5.618220 1.407386 2.325884 13 H 1.081166 2.154297 2.040879 4.950597 3.865947 14 H 2.144425 1.086356 2.694522 6.839514 5.523019 15 H 2.155316 1.083744 3.349916 5.787730 4.532743 16 H 2.147265 1.081076 2.677003 6.078891 4.665710 17 H 1.929697 2.587335 0.946568 6.337438 5.106884 18 N 5.163467 6.381817 5.768551 3.722106 4.107936 19 H 4.438033 4.895874 4.846789 3.137277 2.246532 20 H 5.985031 7.135273 6.577881 2.010416 3.212146 21 O 5.962709 6.895794 6.505532 1.200637 2.393390 22 C 6.392799 7.609985 6.962412 4.175955 4.903029 23 N 7.390509 8.591785 7.920857 5.524862 6.228818 24 H 6.905768 8.122963 7.462419 3.841209 4.841340 25 C 7.294108 8.416836 7.829431 6.398376 6.843184 26 C 8.691688 9.842322 9.284889 6.277424 7.183309 27 H 8.271716 9.405013 8.734232 7.382145 7.873117 28 H 6.556785 7.728501 6.980706 6.218834 6.479480 29 H 7.243273 8.215665 7.944034 6.537263 6.917290 30 H 9.462722 10.636464 9.987106 7.277064 8.149783 31 H 8.852254 9.881022 9.588619 6.450057 7.342246 32 H 8.967366 10.163098 9.513863 5.997307 7.060871 6 7 8 9 10 6 C 0.000000 7 N 1.290350 0.000000 8 N 2.120123 1.355643 0.000000 9 C 2.206950 2.222615 1.336675 0.000000 10 N 3.539941 3.526712 2.390171 1.356647 0.000000 11 C 4.078870 4.415702 3.485731 2.215981 1.282999 12 N 3.734785 4.455492 3.901865 2.576299 2.326713 13 H 4.122706 3.267211 2.011887 2.551903 2.531737 14 H 5.160227 3.938415 3.374768 4.504637 4.907798 15 H 4.205027 3.175491 2.705413 3.686764 4.234542 16 H 3.920301 2.661630 2.717310 4.026708 4.885885 17 H 4.914542 3.817773 3.116150 4.059142 4.357553 18 N 5.451659 5.708293 4.653080 3.485767 2.268832 19 H 1.070499 2.052807 3.139988 3.255177 4.563401 20 H 4.583354 5.400031 4.895073 3.570631 3.215677 21 O 3.251377 4.439530 4.574016 3.571815 4.095922 22 C 6.307200 6.735074 5.783229 4.537620 3.442363 23 N 7.622511 7.978181 6.943899 5.759882 4.557955 24 H 6.256832 6.878836 6.099950 4.783385 3.916965 25 C 8.165339 8.304331 7.124431 6.104410 4.778905 26 C 8.597334 9.084972 8.137947 6.896659 5.785003 27 H 9.202492 9.341675 8.153102 7.144188 5.815841 28 H 7.735096 7.752652 6.519786 5.603360 4.255307 29 H 8.202513 8.298350 7.108121 6.141168 4.835528 30 H 9.562226 10.001610 9.003750 7.793741 6.623352 31 H 8.733115 9.220154 8.287685 7.067339 5.987606 32 H 8.474570 9.095985 8.268118 6.970483 5.990748 11 12 13 14 15 11 C 0.000000 12 N 1.369815 0.000000 13 H 3.802529 4.781807 0.000000 14 H 6.178894 6.989091 2.497119 0.000000 15 H 5.394398 6.031650 2.483943 1.757529 0.000000 16 H 6.085789 6.572519 3.046466 1.763319 1.764203 17 H 5.572459 6.401291 2.318334 2.459001 3.575017 18 N 1.379405 2.387995 4.476963 6.925502 6.264475 19 H 4.975203 4.415317 5.150440 5.948107 4.971873 20 H 2.062396 0.994365 5.720340 7.962530 6.977817 21 O 3.541327 2.256379 6.119201 7.894566 6.771793 22 C 2.322574 2.770453 5.734076 8.178250 7.456394 23 N 3.575432 4.120480 6.617303 9.050253 8.431838 24 H 2.654314 2.530932 6.374903 8.790419 7.957121 25 C 4.117163 5.008754 6.381923 8.713214 8.258506 26 C 4.687898 4.931809 7.945358 10.347929 9.597871 27 H 5.144935 5.981619 7.341431 9.646926 9.272158 28 H 3.810158 4.883745 5.629343 7.961019 7.677886 29 H 4.267953 5.191259 6.293387 8.497651 7.931999 30 H 5.586175 5.916039 8.666838 11.073274 10.427272 31 H 4.928522 5.152249 8.090899 10.398064 9.520503 32 H 4.785136 4.741043 8.320584 10.750588 9.946073 16 17 18 19 20 16 H 0.000000 17 H 2.936255 0.000000 18 N 7.114135 6.283754 0.000000 19 H 4.515622 5.756387 6.354441 0.000000 20 H 7.559862 7.349111 2.599889 5.146518 0.000000 21 O 6.983969 7.414832 4.641014 3.360929 2.384637 22 C 8.312908 7.497927 1.259620 7.110980 2.497420 23 N 9.373216 8.351920 2.291616 8.449312 3.777704 24 H 8.728018 8.089161 2.081142 6.936049 1.896340 25 C 9.305751 8.107203 2.742179 9.088901 4.891383 26 C 10.602614 9.753476 3.543282 9.336660 4.345964 27 H 10.308169 8.962041 3.766824 10.119309 5.782003 28 H 8.623701 7.201018 2.520405 8.704359 4.948434 29 H 9.144911 8.202970 2.983406 9.134937 5.129515 30 H 11.432398 10.394218 4.354830 10.324137 5.348212 31 H 10.660068 10.058844 3.853430 9.460377 4.585614 32 H 10.842126 10.060069 3.845705 9.122880 3.992977 21 22 23 24 25 21 O 0.000000 22 C 4.844010 0.000000 23 N 6.153522 1.350666 0.000000 24 H 4.265540 1.082117 2.021449 0.000000 25 C 7.190877 2.413903 1.459040 3.348013 0.000000 26 C 6.689545 2.393941 1.458630 2.494344 2.466833 27 H 8.125042 3.286376 2.071826 4.090123 1.081865 28 H 7.124497 2.621797 2.085491 3.656577 1.076215 29 H 7.349534 2.821221 2.109467 3.744584 1.086121 30 H 7.701577 3.273217 2.079352 3.461561 2.648755 31 H 6.840667 2.834765 2.121064 2.933761 2.835722 32 H 6.238338 2.589813 2.093474 2.229935 3.381395 26 27 28 29 30 26 C 0.000000 27 H 2.619621 0.000000 28 H 3.371222 1.761550 0.000000 29 H 2.843567 1.769630 1.757765 0.000000 30 H 1.080698 2.339355 3.578946 3.136071 0.000000 31 H 1.087412 3.073654 3.829181 2.790478 1.760736 32 H 1.082476 3.572006 4.148909 3.834499 1.748614 31 32 31 H 0.000000 32 H 1.768286 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968129 -1.691858 -0.021038 2 6 0 4.049179 -2.010791 -1.039399 3 8 0 3.396269 -1.931728 1.288822 4 6 0 0.236591 2.335558 0.041387 5 6 0 1.435327 1.551809 -0.008930 6 6 0 2.832352 1.791783 -0.047053 7 7 0 3.490578 0.682501 -0.082197 8 7 0 2.568694 -0.311362 -0.093801 9 6 0 1.326231 0.178656 -0.040231 10 7 0 0.193424 -0.567568 -0.020508 11 6 0 -0.887636 0.120936 0.037431 12 7 0 -0.888520 1.490440 0.066632 13 1 0 2.068915 -2.255612 -0.227231 14 1 0 4.308528 -3.064044 -0.979679 15 1 0 3.700890 -1.805002 -2.044808 16 1 0 4.933474 -1.420904 -0.842470 17 1 0 3.637529 -2.842906 1.375644 18 7 0 -2.074196 -0.582356 0.052137 19 1 0 3.347996 2.729859 -0.037315 20 1 0 -1.744135 1.996081 0.098412 21 8 0 0.083761 3.526428 0.040714 22 6 0 -3.202848 -0.030554 0.143239 23 7 0 -4.356441 -0.731069 0.196172 24 1 0 -3.371541 1.033565 0.244086 25 6 0 -4.310470 -2.164507 -0.072048 26 6 0 -5.563375 -0.047427 -0.254986 27 1 0 -5.249338 -2.600026 0.243043 28 1 0 -3.504126 -2.612850 0.482061 29 1 0 -4.158570 -2.359882 -1.129599 30 1 0 -6.428682 -0.584292 0.106855 31 1 0 -5.618571 0.008893 -1.339536 32 1 0 -5.598266 0.953806 0.154975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7216511 0.2223750 0.1762559 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.4570734475 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001222 -0.000557 -0.000428 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.239833484 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442712 0.001609941 -0.000651755 2 6 -0.000305497 -0.000599514 0.000086328 3 8 -0.000675077 0.000764696 0.000279932 4 6 -0.000628265 0.001236833 0.004007866 5 6 -0.001081501 0.001696512 0.000696817 6 6 -0.001604412 -0.001748662 -0.001424100 7 7 -0.000574353 0.001510351 0.001617996 8 7 -0.000255604 -0.000900855 0.000295153 9 6 0.001433907 -0.001313567 -0.003032463 10 7 -0.001350708 -0.001714132 0.000862504 11 6 0.001701249 0.001266985 -0.001699016 12 7 -0.002835742 0.001307200 -0.000845918 13 1 0.000557444 -0.000343801 0.000426294 14 1 0.000108441 -0.000059976 -0.000054511 15 1 -0.000007171 0.000142197 -0.000027349 16 1 -0.000038375 -0.000046222 0.000080313 17 1 0.000788295 -0.000864677 -0.000191714 18 7 -0.000448656 -0.009888290 0.006841521 19 1 -0.000000314 0.000431266 0.000132478 20 1 -0.000403784 -0.000304629 0.000375422 21 8 0.004387476 -0.003372535 -0.001686844 22 6 0.003100137 0.009920216 -0.012100961 23 7 0.000711094 0.004090413 0.008955191 24 1 0.000030180 0.000250537 0.002019201 25 6 -0.003701784 0.001409293 -0.001545523 26 6 0.000343879 -0.003729847 -0.003838341 27 1 0.000102850 -0.000094609 0.000314667 28 1 -0.000455950 -0.001059837 -0.000047176 29 1 0.000826704 -0.000213958 -0.000006302 30 1 0.000012858 0.000290897 -0.000379739 31 1 0.000172678 0.000164670 -0.000220799 32 1 -0.000352712 0.000163103 0.000760828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012100961 RMS 0.002631020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012547520 RMS 0.001417148 Search for a local minimum. Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.58D-03 DEPred=-4.60D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 2.4000D+00 1.4133D+00 Trust test= 7.79D-01 RLast= 4.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00798 0.00898 0.01040 0.01050 Eigenvalues --- 0.01212 0.01259 0.01342 0.01445 0.01578 Eigenvalues --- 0.01756 0.01808 0.01854 0.01975 0.01994 Eigenvalues --- 0.02028 0.02153 0.02365 0.02628 0.02666 Eigenvalues --- 0.04911 0.05152 0.05418 0.05523 0.05642 Eigenvalues --- 0.07262 0.07373 0.07629 0.07633 0.08475 Eigenvalues --- 0.15062 0.15956 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16082 0.17819 0.19956 Eigenvalues --- 0.21297 0.21347 0.22251 0.22720 0.23659 Eigenvalues --- 0.24484 0.24821 0.24872 0.24967 0.24999 Eigenvalues --- 0.25016 0.25702 0.27590 0.33246 0.33434 Eigenvalues --- 0.33516 0.33676 0.33716 0.33902 0.33944 Eigenvalues --- 0.33989 0.33995 0.34065 0.34106 0.34320 Eigenvalues --- 0.35854 0.36470 0.37074 0.37688 0.38162 Eigenvalues --- 0.38474 0.40047 0.41447 0.44112 0.46284 Eigenvalues --- 0.47128 0.47674 0.48447 0.49187 0.49412 Eigenvalues --- 0.51029 0.59036 0.69331 0.71659 0.95099 RFO step: Lambda=-2.41876301D-03 EMin= 2.30000948D-03 Quartic linear search produced a step of 0.02191. Iteration 1 RMS(Cart)= 0.06671116 RMS(Int)= 0.00276037 Iteration 2 RMS(Cart)= 0.00444868 RMS(Int)= 0.00056876 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00056872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87055 0.00034 -0.00008 0.00092 0.00084 2.87139 R2 2.64330 -0.00002 -0.00015 -0.00150 -0.00165 2.64165 R3 2.71924 0.00028 0.00012 0.00150 0.00162 2.72086 R4 2.04311 0.00021 -0.00007 0.00015 0.00008 2.04319 R5 2.05292 0.00012 -0.00003 0.00033 0.00030 2.05322 R6 2.04798 0.00007 -0.00005 -0.00011 -0.00016 2.04782 R7 2.04294 0.00007 -0.00006 -0.00024 -0.00030 2.04264 R8 1.78875 0.00116 -0.00021 0.00065 0.00044 1.78919 R9 2.70816 -0.00206 0.00011 -0.00460 -0.00446 2.70370 R10 2.65957 -0.00094 0.00017 -0.00019 0.00000 2.65958 R11 2.26887 -0.00547 0.00064 -0.00040 0.00025 2.26912 R12 2.67963 0.00045 -0.00001 0.00110 0.00108 2.68071 R13 2.60373 0.00029 0.00015 0.00044 0.00061 2.60435 R14 2.43841 -0.00039 0.00003 -0.00024 -0.00022 2.43819 R15 2.02295 -0.00000 0.00000 -0.00005 -0.00004 2.02291 R16 2.56179 0.00121 -0.00005 0.00234 0.00229 2.56408 R17 2.52595 0.00032 -0.00003 0.00123 0.00122 2.52717 R18 2.56369 -0.00014 -0.00003 -0.00034 -0.00040 2.56329 R19 2.42452 0.00262 0.00005 0.00433 0.00436 2.42888 R20 2.58858 0.00134 -0.00018 0.00368 0.00350 2.59207 R21 2.60670 0.00071 0.00007 0.00235 0.00242 2.60912 R22 1.87908 -0.00034 0.00000 -0.00095 -0.00094 1.87813 R23 2.38034 0.01255 -0.00057 0.02438 0.02381 2.40415 R24 2.55239 -0.00272 -0.00027 -0.00775 -0.00802 2.54437 R25 2.04491 -0.00013 -0.00020 -0.00293 -0.00313 2.04178 R26 2.75719 -0.00317 -0.00022 -0.01158 -0.01181 2.74538 R27 2.75641 -0.00316 -0.00021 -0.01130 -0.01151 2.74490 R28 2.04443 -0.00017 -0.00002 -0.00047 -0.00049 2.04394 R29 2.03375 0.00104 -0.00013 0.00167 0.00154 2.03529 R30 2.05247 0.00020 -0.00002 0.00059 0.00057 2.05304 R31 2.04222 0.00035 -0.00005 0.00072 0.00067 2.04290 R32 2.05491 -0.00012 -0.00001 -0.00030 -0.00031 2.05460 R33 2.04558 0.00011 -0.00004 0.00013 0.00009 2.04567 A1 1.95406 -0.00015 0.00018 -0.00139 -0.00121 1.95285 A2 1.94451 -0.00012 0.00003 -0.00077 -0.00074 1.94377 A3 1.93325 -0.00019 -0.00007 -0.00236 -0.00243 1.93082 A4 1.87217 -0.00004 -0.00001 -0.00149 -0.00150 1.87068 A5 1.92170 0.00007 0.00006 0.00102 0.00107 1.92277 A6 1.83354 0.00047 -0.00021 0.00545 0.00523 1.83877 A7 1.91411 -0.00007 0.00004 0.00018 0.00022 1.91433 A8 1.93196 -0.00020 -0.00001 -0.00183 -0.00184 1.93012 A9 1.92351 0.00015 0.00006 0.00159 0.00165 1.92516 A10 1.88791 0.00010 -0.00005 -0.00005 -0.00011 1.88780 A11 1.90046 -0.00001 -0.00004 -0.00013 -0.00018 1.90029 A12 1.90526 0.00002 0.00001 0.00023 0.00024 1.90550 A13 1.90602 0.00040 -0.00008 0.00148 0.00139 1.90741 A14 1.91870 0.00243 -0.00028 0.00614 0.00569 1.92439 A15 2.27693 -0.00110 0.00028 -0.00173 -0.00175 2.27518 A16 2.08731 -0.00130 0.00001 -0.00354 -0.00383 2.08348 A17 2.39276 -0.00043 0.00010 -0.00100 -0.00094 2.39182 A18 2.07100 -0.00047 0.00006 -0.00157 -0.00145 2.06954 A19 1.81941 0.00090 -0.00015 0.00265 0.00240 1.82181 A20 1.93672 -0.00072 0.00016 -0.00189 -0.00195 1.93477 A21 2.24288 0.00000 0.00009 0.00013 0.00009 2.24297 A22 2.10350 0.00073 -0.00025 0.00216 0.00178 2.10528 A23 1.85833 0.00057 -0.00010 0.00144 0.00125 1.85959 A24 2.11080 0.00067 -0.00010 0.00257 0.00247 2.11327 A25 2.22395 -0.00045 0.00006 -0.00138 -0.00133 2.22262 A26 1.94228 -0.00021 0.00007 -0.00008 -0.00005 1.94223 A27 1.86780 -0.00053 0.00004 -0.00166 -0.00174 1.86607 A28 2.23187 -0.00061 0.00013 -0.00199 -0.00194 2.22993 A29 2.18351 0.00114 -0.00017 0.00368 0.00340 2.18691 A30 1.99222 0.00123 -0.00015 0.00523 0.00504 1.99726 A31 2.13888 -0.00156 0.00002 -0.00503 -0.00504 2.13384 A32 2.03945 -0.00014 -0.00020 -0.00395 -0.00417 2.03527 A33 2.10477 0.00170 0.00018 0.00915 0.00930 2.11407 A34 2.21361 -0.00103 0.00028 -0.00265 -0.00232 2.21129 A35 1.96395 0.00004 -0.00027 -0.00263 -0.00292 1.96103 A36 2.10555 0.00098 -0.00001 0.00524 0.00520 2.11075 A37 2.15098 0.00343 -0.00045 0.00675 0.00630 2.15728 A38 2.14233 0.00040 0.00049 0.00729 0.00777 2.15009 A39 2.18610 -0.00080 -0.00033 -0.01023 -0.01058 2.17553 A40 1.95327 0.00043 -0.00020 0.00323 0.00301 1.95629 A41 2.06625 -0.00239 0.00115 0.01749 0.01433 2.08057 A42 2.03925 0.00233 0.00089 0.03666 0.03382 2.07307 A43 2.01493 0.00110 0.00068 0.02736 0.02406 2.03899 A44 1.89085 0.00028 -0.00008 0.00111 0.00102 1.89187 A45 1.91584 -0.00086 0.00009 -0.00439 -0.00429 1.91155 A46 1.93920 0.00124 0.00005 0.00809 0.00814 1.94734 A47 1.90980 0.00022 0.00003 0.00138 0.00141 1.91121 A48 1.90980 -0.00062 0.00001 -0.00285 -0.00285 1.90695 A49 1.89822 -0.00027 -0.00010 -0.00336 -0.00345 1.89476 A50 1.90301 0.00028 0.00010 0.00394 0.00404 1.90704 A51 1.95494 0.00012 0.00008 0.00071 0.00079 1.95573 A52 1.92095 0.00014 0.00004 0.00110 0.00113 1.92208 A53 1.89550 -0.00018 -0.00007 -0.00163 -0.00171 1.89379 A54 1.88271 0.00003 -0.00011 0.00030 0.00019 1.88289 A55 1.90518 -0.00040 -0.00004 -0.00445 -0.00450 1.90068 D1 1.07342 0.00006 0.00003 0.00086 0.00089 1.07430 D2 -3.12802 0.00002 -0.00002 -0.00023 -0.00025 -3.12826 D3 -1.01859 0.00001 0.00002 -0.00008 -0.00006 -1.01865 D4 -3.11318 -0.00018 0.00016 -0.00253 -0.00236 -3.11554 D5 -1.03143 -0.00022 0.00011 -0.00361 -0.00350 -1.03493 D6 1.07800 -0.00022 0.00015 -0.00347 -0.00332 1.07468 D7 -1.07889 0.00021 -0.00013 0.00227 0.00214 -1.07675 D8 1.00286 0.00016 -0.00018 0.00118 0.00100 1.00387 D9 3.11229 0.00016 -0.00014 0.00133 0.00119 3.11348 D10 -1.03779 0.00003 0.00004 0.00162 0.00166 -1.03612 D11 3.10707 0.00030 -0.00010 0.00445 0.00435 3.11142 D12 1.12102 -0.00027 0.00013 -0.00167 -0.00155 1.11947 D13 -0.87474 0.00045 0.00041 0.02674 0.02716 -0.84758 D14 2.39660 0.00031 0.00009 0.01507 0.01516 2.41175 D15 1.26951 0.00016 0.00064 0.02355 0.02420 1.29371 D16 -1.74234 0.00002 0.00033 0.01188 0.01220 -1.73015 D17 -2.96898 0.00046 0.00061 0.02668 0.02729 -2.94168 D18 0.30236 0.00032 0.00029 0.01501 0.01529 0.31765 D19 -3.13696 0.00056 -0.00120 0.00803 0.00686 -3.13010 D20 0.01305 0.00020 -0.00121 -0.00772 -0.00891 0.00414 D21 0.02899 -0.00077 -0.00001 -0.03526 -0.03528 -0.00629 D22 -3.10419 -0.00113 -0.00002 -0.05101 -0.05105 3.12795 D23 -0.00923 -0.00041 0.00098 -0.00662 -0.00567 -0.01490 D24 -3.13791 -0.00033 0.00076 -0.00341 -0.00270 -3.14060 D25 3.11105 0.00074 -0.00006 0.03127 0.03119 -3.14094 D26 -0.01762 0.00082 -0.00028 0.03448 0.03417 0.01654 D27 3.13781 0.00062 -0.00048 0.01831 0.01779 -3.12759 D28 0.01037 -0.00033 0.00001 -0.01557 -0.01556 -0.00519 D29 -0.01140 0.00094 -0.00047 0.03255 0.03207 0.02067 D30 -3.13884 -0.00001 0.00001 -0.00132 -0.00128 -3.14012 D31 3.13423 -0.00047 0.00048 -0.01120 -0.01070 3.12353 D32 -0.00850 0.00016 0.00061 0.01453 0.01513 0.00663 D33 -0.00146 -0.00072 0.00048 -0.02225 -0.02178 -0.02324 D34 3.13901 -0.00009 0.00061 0.00348 0.00404 -3.14014 D35 0.01923 -0.00076 0.00027 -0.02893 -0.02864 -0.00940 D36 -3.13522 0.00010 -0.00017 0.00182 0.00168 -3.13354 D37 -3.05159 0.00018 -0.00022 0.00448 0.00424 -3.04735 D38 -0.02049 0.00027 0.00005 0.01428 0.01435 -0.00614 D39 3.03554 0.00049 -0.00007 0.01718 0.01711 3.05264 D40 -0.10497 -0.00011 -0.00020 -0.00765 -0.00790 -0.11287 D41 0.01332 0.00031 -0.00035 0.00627 0.00591 0.01923 D42 -3.12718 -0.00030 -0.00048 -0.01856 -0.01910 3.13690 D43 -0.00289 -0.00030 0.00044 -0.00483 -0.00437 -0.00726 D44 3.13739 0.00043 0.00060 0.02525 0.02590 -3.11990 D45 0.00785 0.00008 -0.00075 -0.01057 -0.01131 -0.00345 D46 3.13499 0.00032 -0.00090 0.00320 0.00222 3.13721 D47 -0.00159 0.00029 0.00002 0.01724 0.01722 0.01563 D48 3.12613 0.00020 0.00025 0.01374 0.01396 3.14009 D49 -3.12820 0.00005 0.00017 0.00308 0.00321 -3.12499 D50 -0.00047 -0.00004 0.00040 -0.00043 -0.00006 -0.00053 D51 3.10725 -0.00073 0.00046 -0.03287 -0.03242 3.07483 D52 -0.04850 -0.00052 0.00032 -0.01951 -0.01918 -0.06768 D53 -3.10676 0.00080 -0.00191 0.05277 0.05087 -3.05589 D54 -0.02845 0.00160 -0.00366 0.05919 0.05553 0.02707 D55 -0.17153 0.00080 0.00233 0.03389 0.03644 -0.13509 D56 -2.70520 -0.00136 -0.00164 -0.11164 -0.11349 -2.81868 D57 3.02576 0.00014 0.00387 0.02872 0.03279 3.05855 D58 0.49210 -0.00202 -0.00010 -0.11682 -0.11714 0.37496 D59 2.90504 -0.00145 -0.00182 -0.07929 -0.08094 2.82410 D60 0.82054 -0.00138 -0.00185 -0.07906 -0.08076 0.73978 D61 -1.27973 -0.00127 -0.00182 -0.07717 -0.07882 -1.35854 D62 -0.83624 0.00112 0.00219 0.06749 0.06951 -0.76674 D63 -2.92075 0.00118 0.00215 0.06771 0.06969 -2.85105 D64 1.26218 0.00129 0.00218 0.06961 0.07163 1.33381 D65 -2.84798 0.00077 0.00262 0.10977 0.11296 -2.73502 D66 1.33681 0.00073 0.00259 0.10872 0.11188 1.44869 D67 -0.78609 0.00106 0.00257 0.11314 0.11628 -0.66981 D68 0.88375 -0.00009 -0.00144 -0.02792 -0.02994 0.85381 D69 -1.21465 -0.00013 -0.00147 -0.02897 -0.03101 -1.24566 D70 2.94564 0.00020 -0.00149 -0.02455 -0.02661 2.91903 Item Value Threshold Converged? Maximum Force 0.012548 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.316497 0.001800 NO RMS Displacement 0.066250 0.001200 NO Predicted change in Energy=-1.397664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.105818 -5.047914 1.761327 2 6 0 7.136555 -5.817111 3.071360 3 8 0 6.980748 -5.899436 0.659786 4 6 0 4.420090 -1.087123 0.885134 5 6 0 4.698772 -2.425712 1.306469 6 6 0 3.962705 -3.532883 1.801157 7 7 0 4.743144 -4.530563 2.046610 8 7 0 5.997167 -4.130275 1.717605 9 6 0 6.000563 -2.875256 1.255713 10 7 0 7.100156 -2.192058 0.850675 11 6 0 6.866589 -0.987546 0.467779 12 7 0 5.604416 -0.450537 0.469360 13 1 0 7.989883 -4.433878 1.659318 14 1 0 7.996744 -6.480721 3.085992 15 1 0 7.220360 -5.136895 3.910768 16 1 0 6.237627 -6.407277 3.180962 17 1 0 7.712104 -6.500533 0.644552 18 7 0 7.955991 -0.248877 0.050812 19 1 0 2.911301 -3.603836 1.989397 20 1 0 5.446372 0.483970 0.170215 21 8 0 3.379749 -0.490089 0.829610 22 6 0 7.868901 0.929696 -0.420278 23 7 0 8.923547 1.606356 -0.912934 24 1 0 6.947061 1.484006 -0.522018 25 6 0 10.256683 1.049067 -0.761995 26 6 0 8.827684 3.049503 -1.047116 27 1 0 10.912332 1.535504 -1.471487 28 1 0 10.229678 -0.008532 -0.963861 29 1 0 10.641195 1.199639 0.242891 30 1 0 9.529772 3.385390 -1.797404 31 1 0 9.048459 3.561850 -0.113915 32 1 0 7.833833 3.328068 -1.373483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519472 0.000000 3 O 1.397901 2.418004 0.000000 4 C 4.865050 5.876355 5.455833 0.000000 5 C 3.588413 4.534227 4.206231 1.430736 0.000000 6 C 3.489422 4.111501 4.001486 2.651422 1.418569 7 N 2.435419 2.904089 2.967148 3.648379 2.231631 8 N 1.439819 2.444642 2.283932 3.527173 2.181834 9 C 2.489513 3.638895 3.234433 2.415086 1.378160 10 N 2.997538 4.251326 3.714209 2.899107 2.455400 11 C 4.268147 5.493288 4.916967 2.483840 2.733341 12 N 5.005923 6.157757 5.623261 1.407387 2.328574 13 H 1.081211 2.152989 2.040902 4.954145 3.871518 14 H 2.145093 1.086517 2.693811 6.835725 5.521452 15 H 2.154329 1.083662 3.347801 5.778982 4.526732 16 H 2.148718 1.080917 2.677025 6.072752 4.662045 17 H 1.929993 2.586063 0.946801 6.340367 5.111015 18 N 5.165212 6.387520 5.766348 3.728451 4.113972 19 H 4.441998 4.891012 4.857782 3.135233 2.247091 20 H 5.990587 7.139817 6.583454 2.008158 3.211889 21 O 5.960323 6.893199 6.500544 1.200767 2.390366 22 C 6.408862 7.631990 6.970825 4.203089 4.928502 23 N 7.398319 8.612537 7.911058 5.546982 6.247563 24 H 6.921333 8.139692 7.477501 3.869931 4.866627 25 C 7.312201 8.460154 7.812484 6.429787 6.873355 26 C 8.741873 9.921623 9.295601 6.346034 7.250190 27 H 8.263294 9.431590 8.676290 7.387898 7.875062 28 H 6.525375 7.719456 6.920587 6.191402 6.448882 29 H 7.337333 8.337716 7.998096 6.659122 7.041787 30 H 9.468936 10.682621 9.936967 7.301249 8.169547 31 H 9.023216 10.087927 9.715451 6.635725 7.535792 32 H 8.972965 10.192012 9.487295 6.020706 7.079317 6 7 8 9 10 6 C 0.000000 7 N 1.290232 0.000000 8 N 2.122003 1.356853 0.000000 9 C 2.209716 2.224109 1.337321 0.000000 10 N 3.541868 3.529075 2.392663 1.356437 0.000000 11 C 4.085239 4.422069 3.492091 2.221327 1.285306 12 N 3.737613 4.458264 3.905488 2.579641 2.327131 13 H 4.129174 3.271186 2.016554 2.559218 2.543870 14 H 5.158879 3.933109 3.375706 4.509328 4.918653 15 H 4.199480 3.159007 2.705449 3.694893 4.248610 16 H 3.916795 2.653732 2.717348 4.029635 4.893084 17 H 4.919622 3.829005 3.116180 4.055309 4.356596 18 N 5.458456 5.713006 4.656226 3.489034 2.268962 19 H 1.070476 2.053715 3.142225 3.257707 4.564681 20 H 4.582177 5.400086 4.897861 3.573491 3.218564 21 O 3.246896 4.434565 4.570598 3.569208 4.091280 22 C 6.333068 6.757982 5.803209 4.558212 3.457114 23 N 7.641206 7.993526 6.956462 5.773363 4.567606 24 H 6.282730 6.901460 6.118689 4.802016 3.926980 25 C 8.196229 8.331846 7.149648 6.130744 4.803047 26 C 8.666515 9.149427 8.197848 6.956897 5.836088 27 H 9.203046 9.339864 8.150472 7.142682 5.815483 28 H 7.703332 7.720995 6.487925 5.570461 4.225427 29 H 8.332298 8.418766 7.221478 6.258278 4.940847 30 H 9.581460 10.017514 9.017750 7.808492 6.635005 31 H 8.936869 9.417577 8.475472 7.252716 6.150917 32 H 8.493327 9.110844 8.279797 6.982462 5.996411 11 12 13 14 15 11 C 0.000000 12 N 1.371665 0.000000 13 H 3.815594 4.793064 0.000000 14 H 6.189286 6.995222 2.494998 0.000000 15 H 5.403372 6.034611 2.481013 1.757526 0.000000 16 H 6.093475 6.575447 3.046327 1.763209 1.764157 17 H 5.580248 6.409017 2.319046 2.458057 3.573442 18 N 1.380685 2.397031 4.483601 6.931801 6.271614 19 H 4.980422 4.416636 5.156541 5.944806 4.960839 20 H 2.066621 0.993865 5.733420 7.969510 6.980895 21 O 3.540684 2.253993 6.123334 7.892755 6.770276 22 C 2.338609 2.797212 5.753893 8.199059 7.482119 23 N 3.586889 4.142243 6.631187 9.069245 8.464065 24 H 2.663596 2.554992 6.392735 8.806614 7.972492 25 C 4.141603 5.040698 6.408106 8.752831 8.325870 26 C 4.736936 4.993940 8.001731 10.421047 9.704701 27 H 5.147288 5.990428 7.346848 9.671150 9.333823 28 H 3.783970 4.862360 5.610832 7.954655 7.688831 29 H 4.368295 5.305046 6.385314 8.606060 8.081281 30 H 5.598765 5.938096 8.686838 11.114760 10.514085 31 H 5.078969 5.319858 8.258124 10.592391 9.757469 32 H 4.790650 4.758594 8.334869 10.776168 9.997763 16 17 18 19 20 16 H 0.000000 17 H 2.935329 0.000000 18 N 7.118744 6.284522 0.000000 19 H 4.510383 5.766036 6.361035 0.000000 20 H 7.561744 7.358113 2.617156 5.142584 0.000000 21 O 6.979215 7.411409 4.648301 3.355588 2.377925 22 C 8.334336 7.507780 1.272220 7.137033 2.532982 23 N 9.391085 8.343561 2.303662 8.468573 3.810998 24 H 8.745725 8.105495 2.085415 6.962809 1.931664 25 C 9.343275 8.090100 2.763783 9.119995 4.932285 26 C 10.677815 9.762656 3.583937 9.406961 4.415554 27 H 10.324046 8.904885 3.773773 10.119636 5.803243 28 H 8.605810 7.146415 2.501396 8.672173 4.940516 29 H 9.267623 8.248245 3.057027 9.266872 5.244392 30 H 11.468160 10.344010 4.370422 10.343757 5.381814 31 H 10.869245 10.179031 3.967652 9.666214 4.746483 32 H 10.865900 10.034375 3.852022 9.142843 4.021425 21 22 23 24 25 21 O 0.000000 22 C 4.871396 0.000000 23 N 6.177802 1.346424 0.000000 24 H 4.295308 1.080463 2.018485 0.000000 25 C 7.224571 2.415062 1.452792 3.346694 0.000000 26 C 6.762456 2.409517 1.452538 2.502649 2.474889 27 H 8.132520 3.276357 2.066946 4.077685 1.081608 28 H 7.097180 2.597888 2.077604 3.632970 1.077031 29 H 7.478504 2.863263 2.109897 3.783196 1.086424 30 H 7.729381 3.268854 2.077200 3.451416 2.656855 31 H 7.031552 2.900595 2.116126 2.983262 2.862498 32 H 6.266642 2.581088 2.088989 2.216285 3.382006 26 27 28 29 30 26 C 0.000000 27 H 2.611138 0.000000 28 H 3.365130 1.762881 0.000000 29 H 2.893949 1.767884 1.756495 0.000000 30 H 1.081055 2.332332 3.564179 3.189918 0.000000 31 H 1.087246 3.069707 3.855557 2.871265 1.759812 32 H 1.082522 3.563713 4.128046 3.876101 1.749059 31 32 31 H 0.000000 32 H 1.765356 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966003 -1.703220 -0.022951 2 6 0 4.070438 -2.009160 -1.020658 3 8 0 3.363262 -1.966366 1.291227 4 6 0 0.259451 2.339139 0.028258 5 6 0 1.452782 1.550465 -0.002736 6 6 0 2.851942 1.784297 -0.006066 7 7 0 3.503411 0.671888 -0.059306 8 7 0 2.576070 -0.318390 -0.080213 9 6 0 1.335081 0.177654 -0.032109 10 7 0 0.195767 -0.558395 -0.042917 11 6 0 -0.885774 0.135481 -0.014335 12 7 0 -0.875176 1.506457 0.027821 13 1 0 2.071857 -2.262490 -0.261146 14 1 0 4.324682 -3.064434 -0.972959 15 1 0 3.745067 -1.785361 -2.029801 16 1 0 4.952244 -1.426385 -0.794443 17 1 0 3.601552 -2.879382 1.369024 18 7 0 -2.073129 -0.568972 -0.029268 19 1 0 3.371413 2.720097 0.012539 20 1 0 -1.723662 2.023592 0.048125 21 8 0 0.115662 3.530570 0.068992 22 6 0 -3.217714 -0.021767 0.065794 23 7 0 -4.364979 -0.721851 0.146546 24 1 0 -3.385091 1.042827 0.143404 25 6 0 -4.331779 -2.161698 -0.044095 26 6 0 -5.617038 -0.049557 -0.153849 27 1 0 -5.241408 -2.581112 0.364001 28 1 0 -3.481949 -2.573815 0.473537 29 1 0 -4.256623 -2.423801 -1.095746 30 1 0 -6.428678 -0.573858 0.330949 31 1 0 -5.816706 -0.016658 -1.222097 32 1 0 -5.598188 0.962189 0.230690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7204887 0.2208802 0.1750218 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1315.4096870606 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000715 0.000163 0.001614 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.241145860 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737468 0.001021708 0.000184798 2 6 -0.000109849 -0.000227034 0.000142676 3 8 -0.000344938 0.000008162 -0.000621010 4 6 -0.002600904 0.000445483 -0.003584262 5 6 -0.000934757 0.000238107 -0.001276051 6 6 0.000579120 0.000456277 0.002938958 7 7 -0.000686825 -0.000368124 -0.002076887 8 7 0.000641745 -0.000123881 0.000458579 9 6 0.001385733 0.000934128 0.001124577 10 7 -0.001001623 -0.001026980 0.000950179 11 6 0.002698974 0.001466250 -0.002102094 12 7 -0.000130164 0.000794108 0.001436380 13 1 0.000085326 0.000152922 0.000101633 14 1 0.000081894 0.000062069 -0.000146488 15 1 -0.000035926 0.000045026 0.000176170 16 1 -0.000108276 -0.000005191 -0.000004138 17 1 0.000631635 -0.000628582 -0.000131608 18 7 -0.000687099 0.002505590 -0.000082505 19 1 -0.000015380 0.000191975 -0.000095533 20 1 0.000234445 0.000586389 -0.000172419 21 8 0.004039797 -0.001921829 0.001512647 22 6 0.001660380 -0.002117196 -0.005775955 23 7 -0.003361605 -0.001118769 0.008021388 24 1 -0.000955832 0.000815333 0.001136873 25 6 -0.000377601 -0.000441403 -0.000739675 26 6 -0.000547854 -0.001343832 -0.001410904 27 1 0.000551596 -0.000123557 0.000151847 28 1 -0.000129726 -0.000564497 0.000020038 29 1 0.000004950 0.000363415 -0.000171981 30 1 0.000036929 -0.000070720 -0.000432281 31 1 0.000305903 -0.000051615 -0.000176339 32 1 -0.000172602 0.000046273 0.000643388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008021388 RMS 0.001514922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006711993 RMS 0.001047384 Search for a local minimum. Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.31D-03 DEPred=-1.40D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 2.4000D+00 1.0801D+00 Trust test= 9.39D-01 RLast= 3.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00581 0.00801 0.00972 0.01050 Eigenvalues --- 0.01147 0.01227 0.01342 0.01563 0.01617 Eigenvalues --- 0.01755 0.01803 0.01869 0.01975 0.02006 Eigenvalues --- 0.02036 0.02166 0.02412 0.02656 0.03145 Eigenvalues --- 0.04983 0.05176 0.05422 0.05524 0.05641 Eigenvalues --- 0.07253 0.07335 0.07595 0.07639 0.08466 Eigenvalues --- 0.15079 0.15927 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16012 0.16056 0.16099 0.17797 0.19940 Eigenvalues --- 0.22097 0.22451 0.22922 0.23339 0.23658 Eigenvalues --- 0.24548 0.24836 0.24890 0.24985 0.24999 Eigenvalues --- 0.25347 0.26555 0.27592 0.33102 0.33415 Eigenvalues --- 0.33498 0.33671 0.33686 0.33892 0.33929 Eigenvalues --- 0.33994 0.33997 0.34101 0.34199 0.34322 Eigenvalues --- 0.35955 0.36569 0.37046 0.37689 0.38171 Eigenvalues --- 0.38464 0.40015 0.41481 0.44078 0.46540 Eigenvalues --- 0.47134 0.47657 0.48343 0.48751 0.51013 Eigenvalues --- 0.57698 0.60472 0.69341 0.71631 0.92889 RFO step: Lambda=-1.64812995D-03 EMin= 2.30004784D-03 Quartic linear search produced a step of 0.12007. Iteration 1 RMS(Cart)= 0.05439060 RMS(Int)= 0.00191680 Iteration 2 RMS(Cart)= 0.00392506 RMS(Int)= 0.00059179 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00059174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87139 0.00020 0.00010 0.00127 0.00137 2.87275 R2 2.64165 0.00095 -0.00020 0.00138 0.00119 2.64283 R3 2.72086 -0.00070 0.00019 -0.00051 -0.00031 2.72055 R4 2.04319 0.00015 0.00001 0.00150 0.00151 2.04471 R5 2.05322 0.00002 0.00004 0.00083 0.00087 2.05409 R6 2.04782 0.00016 -0.00002 0.00090 0.00088 2.04870 R7 2.04264 0.00009 -0.00004 0.00088 0.00084 2.04348 R8 1.78919 0.00089 0.00005 0.00488 0.00493 1.79412 R9 2.70370 -0.00083 -0.00054 -0.00238 -0.00289 2.70081 R10 2.65958 -0.00108 0.00000 0.00291 0.00294 2.66251 R11 2.26912 -0.00453 0.00003 -0.00285 -0.00283 2.26630 R12 2.68071 -0.00005 0.00013 0.00024 0.00036 2.68107 R13 2.60435 0.00016 0.00007 -0.00052 -0.00045 2.60389 R14 2.43819 -0.00036 -0.00003 -0.00079 -0.00082 2.43736 R15 2.02291 -0.00001 -0.00001 -0.00005 -0.00006 2.02285 R16 2.56408 0.00026 0.00027 0.00173 0.00202 2.56610 R17 2.52717 -0.00022 0.00015 0.00020 0.00035 2.52752 R18 2.56329 -0.00101 -0.00005 -0.00106 -0.00114 2.56216 R19 2.42888 0.00055 0.00052 0.00366 0.00416 2.43303 R20 2.59207 -0.00069 0.00042 -0.00083 -0.00041 2.59166 R21 2.60912 -0.00438 0.00029 -0.00688 -0.00659 2.60253 R22 1.87813 0.00057 -0.00011 0.00053 0.00042 1.87855 R23 2.40415 -0.00453 0.00286 0.00597 0.00883 2.41298 R24 2.54437 -0.00671 -0.00096 -0.02678 -0.02774 2.51663 R25 2.04178 0.00113 -0.00038 0.00296 0.00258 2.04436 R26 2.74538 0.00026 -0.00142 -0.00752 -0.00894 2.73644 R27 2.74490 -0.00126 -0.00138 -0.01185 -0.01323 2.73167 R28 2.04394 0.00018 -0.00006 0.00070 0.00064 2.04458 R29 2.03529 0.00055 0.00019 0.00354 0.00373 2.03902 R30 2.05304 -0.00011 0.00007 0.00043 0.00050 2.05354 R31 2.04290 0.00030 0.00008 0.00191 0.00199 2.04489 R32 2.05460 -0.00011 -0.00004 -0.00013 -0.00017 2.05443 R33 2.04567 -0.00002 0.00001 0.00051 0.00052 2.04619 A1 1.95285 -0.00013 -0.00015 -0.00074 -0.00089 1.95196 A2 1.94377 -0.00012 -0.00009 -0.00142 -0.00151 1.94226 A3 1.93082 0.00012 -0.00029 -0.00091 -0.00120 1.92962 A4 1.87068 0.00029 -0.00018 0.00174 0.00156 1.87223 A5 1.92277 -0.00006 0.00013 -0.00010 0.00002 1.92280 A6 1.83877 -0.00010 0.00063 0.00165 0.00228 1.84105 A7 1.91433 -0.00026 0.00003 -0.00191 -0.00188 1.91245 A8 1.93012 0.00016 -0.00022 -0.00011 -0.00034 1.92978 A9 1.92516 -0.00004 0.00020 0.00120 0.00140 1.92656 A10 1.88780 0.00006 -0.00001 0.00039 0.00038 1.88818 A11 1.90029 0.00013 -0.00002 0.00049 0.00047 1.90076 A12 1.90550 -0.00005 0.00003 -0.00007 -0.00004 1.90546 A13 1.90741 0.00026 0.00017 0.00334 0.00351 1.91093 A14 1.92439 0.00053 0.00068 0.00417 0.00443 1.92882 A15 2.27518 -0.00042 -0.00021 -0.00116 -0.00189 2.27329 A16 2.08348 -0.00009 -0.00046 -0.00209 -0.00307 2.08041 A17 2.39182 -0.00001 -0.00011 -0.00081 -0.00090 2.39092 A18 2.06954 -0.00009 -0.00017 -0.00137 -0.00148 2.06806 A19 1.82181 0.00010 0.00029 0.00223 0.00240 1.82421 A20 1.93477 -0.00002 -0.00023 -0.00077 -0.00120 1.93357 A21 2.24297 -0.00020 0.00001 -0.00053 -0.00058 2.24239 A22 2.10528 0.00023 0.00021 0.00178 0.00193 2.10721 A23 1.85959 0.00005 0.00015 -0.00002 0.00001 1.85960 A24 2.11327 0.00028 0.00030 0.00194 0.00227 2.11554 A25 2.22262 -0.00032 -0.00016 -0.00277 -0.00290 2.21972 A26 1.94223 0.00003 -0.00001 0.00072 0.00065 1.94288 A27 1.86607 -0.00013 -0.00021 -0.00156 -0.00183 1.86423 A28 2.22993 -0.00002 -0.00023 -0.00034 -0.00059 2.22934 A29 2.18691 0.00016 0.00041 0.00203 0.00248 2.18938 A30 1.99726 -0.00041 0.00061 0.00210 0.00259 1.99985 A31 2.13384 0.00048 -0.00061 -0.00098 -0.00165 2.13219 A32 2.03527 0.00187 -0.00050 0.00724 0.00673 2.04201 A33 2.11407 -0.00236 0.00112 -0.00627 -0.00515 2.10892 A34 2.21129 -0.00049 -0.00028 -0.00316 -0.00343 2.20786 A35 1.96103 0.00055 -0.00035 0.00168 0.00130 1.96233 A36 2.11075 -0.00006 0.00062 0.00164 0.00223 2.11299 A37 2.15728 -0.00328 0.00076 -0.01197 -0.01122 2.14606 A38 2.15009 -0.00310 0.00093 -0.01723 -0.01734 2.13276 A39 2.17553 0.00123 -0.00127 0.00859 0.00629 2.18181 A40 1.95629 0.00194 0.00036 0.01259 0.01192 1.96821 A41 2.08057 -0.00104 0.00172 0.00537 0.00280 2.08337 A42 2.07307 0.00066 0.00406 0.02631 0.02666 2.09973 A43 2.03899 0.00073 0.00289 0.02161 0.02061 2.05960 A44 1.89187 0.00084 0.00012 0.00650 0.00662 1.89849 A45 1.91155 -0.00015 -0.00052 -0.00311 -0.00362 1.90793 A46 1.94734 -0.00036 0.00098 0.00109 0.00206 1.94940 A47 1.91121 -0.00011 0.00017 0.00133 0.00150 1.91270 A48 1.90695 -0.00039 -0.00034 -0.00442 -0.00477 1.90218 A49 1.89476 0.00017 -0.00041 -0.00139 -0.00180 1.89296 A50 1.90704 -0.00015 0.00048 0.00162 0.00210 1.90914 A51 1.95573 -0.00005 0.00010 -0.00166 -0.00156 1.95417 A52 1.92208 0.00005 0.00014 0.00132 0.00145 1.92354 A53 1.89379 0.00006 -0.00020 -0.00020 -0.00040 1.89339 A54 1.88289 0.00020 0.00002 0.00234 0.00236 1.88525 A55 1.90068 -0.00010 -0.00054 -0.00330 -0.00384 1.89684 D1 1.07430 -0.00010 0.00011 0.00119 0.00130 1.07560 D2 -3.12826 -0.00009 -0.00003 0.00040 0.00037 -3.12789 D3 -1.01865 -0.00007 -0.00001 0.00104 0.00103 -1.01762 D4 -3.11554 0.00010 -0.00028 0.00192 0.00163 -3.11391 D5 -1.03493 0.00011 -0.00042 0.00113 0.00071 -1.03421 D6 1.07468 0.00013 -0.00040 0.00177 0.00137 1.07605 D7 -1.07675 -0.00001 0.00026 0.00251 0.00277 -1.07398 D8 1.00387 -0.00001 0.00012 0.00172 0.00184 1.00571 D9 3.11348 0.00001 0.00014 0.00236 0.00250 3.11598 D10 -1.03612 -0.00001 0.00020 0.00116 0.00136 -1.03476 D11 3.11142 0.00002 0.00052 0.00223 0.00275 3.11417 D12 1.11947 0.00001 -0.00019 -0.00060 -0.00079 1.11868 D13 -0.84758 0.00014 0.00326 0.02159 0.02484 -0.82273 D14 2.41175 0.00030 0.00182 0.02273 0.02455 2.43631 D15 1.29371 0.00010 0.00291 0.02094 0.02384 1.31755 D16 -1.73015 0.00026 0.00146 0.02208 0.02355 -1.70659 D17 -2.94168 0.00011 0.00328 0.02245 0.02572 -2.91596 D18 0.31765 0.00028 0.00184 0.02359 0.02543 0.34308 D19 -3.13010 -0.00071 0.00082 -0.03634 -0.03554 3.11755 D20 0.00414 -0.00025 -0.00107 -0.02552 -0.02662 -0.02248 D21 -0.00629 0.00045 -0.00424 0.02678 0.02253 0.01624 D22 3.12795 0.00090 -0.00613 0.03759 0.03146 -3.12378 D23 -0.01490 0.00050 -0.00068 0.03750 0.03682 0.02192 D24 -3.14060 0.00039 -0.00032 0.02589 0.02558 -3.11502 D25 -3.14094 -0.00050 0.00375 -0.01770 -0.01396 3.12829 D26 0.01654 -0.00061 0.00410 -0.02931 -0.02520 -0.00865 D27 -3.12759 -0.00083 0.00214 -0.02400 -0.02186 3.13374 D28 -0.00519 0.00029 -0.00187 0.00532 0.00344 -0.00175 D29 0.02067 -0.00124 0.00385 -0.03380 -0.02995 -0.00928 D30 -3.14012 -0.00013 -0.00015 -0.00448 -0.00466 3.13841 D31 3.12353 0.00050 -0.00128 0.01305 0.01175 3.13528 D32 0.00663 -0.00000 0.00182 0.00732 0.00911 0.01574 D33 -0.02324 0.00082 -0.00262 0.02065 0.01803 -0.00521 D34 -3.14014 0.00032 0.00049 0.01492 0.01539 -3.12475 D35 -0.00940 0.00114 -0.00344 0.03246 0.02900 0.01960 D36 -3.13354 0.00013 0.00020 0.00583 0.00599 -3.12755 D37 -3.04735 -0.00044 0.00051 -0.01781 -0.01731 -3.06466 D38 -0.00614 -0.00060 0.00172 -0.01902 -0.01731 -0.02345 D39 3.05264 -0.00032 0.00205 -0.00332 -0.00127 3.05138 D40 -0.11287 0.00016 -0.00095 0.00219 0.00125 -0.11162 D41 0.01923 -0.00019 0.00071 -0.00237 -0.00165 0.01757 D42 3.13690 0.00029 -0.00229 0.00314 0.00086 3.13776 D43 -0.00726 0.00007 -0.00053 0.00484 0.00430 -0.00296 D44 -3.11990 -0.00051 0.00311 -0.00182 0.00127 -3.11864 D45 -0.00345 0.00015 -0.00136 0.00476 0.00346 0.00001 D46 3.13721 -0.00025 0.00027 -0.00818 -0.00791 3.12930 D47 0.01563 -0.00048 0.00207 -0.02895 -0.02684 -0.01121 D48 3.14009 -0.00036 0.00168 -0.01644 -0.01473 3.12536 D49 -3.12499 -0.00007 0.00039 -0.01544 -0.01505 -3.14004 D50 -0.00053 0.00005 -0.00001 -0.00293 -0.00294 -0.00347 D51 3.07483 -0.00017 -0.00389 -0.02631 -0.03020 3.04464 D52 -0.06768 -0.00056 -0.00230 -0.03909 -0.04140 -0.10908 D53 -3.05589 -0.00143 0.00611 -0.03618 -0.03004 -3.08593 D54 0.02707 0.00024 0.00667 0.05486 0.06150 0.08857 D55 -0.13509 0.00101 0.00438 0.05753 0.06185 -0.07324 D56 -2.81868 -0.00002 -0.01363 -0.07483 -0.08841 -2.90709 D57 3.05855 -0.00047 0.00394 -0.02332 -0.01943 3.03912 D58 0.37496 -0.00150 -0.01406 -0.15567 -0.16969 0.20527 D59 2.82410 -0.00048 -0.00972 -0.07890 -0.08828 2.73581 D60 0.73978 -0.00076 -0.00970 -0.08256 -0.09192 0.64786 D61 -1.35854 -0.00063 -0.00946 -0.07946 -0.08858 -1.44712 D62 -0.76674 0.00053 0.00835 0.05224 0.06024 -0.70650 D63 -2.85105 0.00025 0.00837 0.04858 0.05661 -2.79445 D64 1.33381 0.00037 0.00860 0.05168 0.05995 1.39375 D65 -2.73502 0.00061 0.01356 0.12076 0.13505 -2.59997 D66 1.44869 0.00066 0.01343 0.12099 0.13515 1.58384 D67 -0.66981 0.00079 0.01396 0.12538 0.14008 -0.52973 D68 0.85381 0.00006 -0.00359 -0.00422 -0.00855 0.84526 D69 -1.24566 0.00011 -0.00372 -0.00400 -0.00845 -1.25411 D70 2.91903 0.00024 -0.00320 0.00040 -0.00352 2.91550 Item Value Threshold Converged? Maximum Force 0.006712 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.267202 0.001800 NO RMS Displacement 0.054436 0.001200 NO Predicted change in Energy=-9.288313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.108863 -5.049795 1.754024 2 6 0 7.114565 -5.851558 3.045588 3 8 0 7.003413 -5.875027 0.629856 4 6 0 4.436323 -1.084772 0.882075 5 6 0 4.710800 -2.420614 1.309655 6 6 0 3.971622 -3.519697 1.818094 7 7 0 4.744656 -4.528277 2.038915 8 7 0 6.001797 -4.130311 1.714627 9 6 0 6.011613 -2.872397 1.260223 10 7 0 7.112516 -2.189460 0.860346 11 6 0 6.884991 -0.979066 0.485050 12 7 0 5.625494 -0.436431 0.493947 13 1 0 7.997008 -4.435749 1.684051 14 1 0 7.975381 -6.515145 3.058505 15 1 0 7.183047 -5.191821 3.903134 16 1 0 6.213796 -6.444596 3.124743 17 1 0 7.734594 -6.480353 0.611598 18 7 0 7.971483 -0.234582 0.082617 19 1 0 2.920886 -3.582871 2.012555 20 1 0 5.470388 0.504602 0.213580 21 8 0 3.402326 -0.478007 0.851415 22 6 0 7.865810 0.939581 -0.407922 23 7 0 8.920865 1.621687 -0.849662 24 1 0 6.942907 1.498481 -0.486883 25 6 0 10.246234 1.059897 -0.692599 26 6 0 8.811595 3.036552 -1.124973 27 1 0 10.901860 1.502703 -1.430629 28 1 0 10.201435 -0.007694 -0.842574 29 1 0 10.648880 1.251536 0.298381 30 1 0 9.487275 3.299387 -1.928298 31 1 0 9.058706 3.640324 -0.255312 32 1 0 7.804873 3.279470 -1.441123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520195 0.000000 3 O 1.398528 2.418401 0.000000 4 C 4.860471 5.880138 5.440598 0.000000 5 C 3.586191 4.534637 4.201330 1.429209 0.000000 6 C 3.491073 4.101513 4.018861 2.649706 1.418759 7 N 2.437749 2.894984 2.983483 3.645693 2.230518 8 N 1.439652 2.443850 2.285606 3.524083 2.180307 9 C 2.487742 3.644096 3.224409 2.412496 1.377921 10 N 2.996697 4.264534 3.694378 2.895309 2.454292 11 C 4.269807 5.509106 4.899533 2.482898 2.735899 12 N 5.007126 6.168615 5.612081 1.408942 2.332172 13 H 1.082012 2.153370 2.042077 4.954866 3.872997 14 H 2.144708 1.086976 2.693103 6.837450 5.520973 15 H 2.155075 1.084126 3.348640 5.791299 4.529650 16 H 2.150694 1.081362 2.678127 6.075910 4.663257 17 H 1.934728 2.589233 0.949409 6.329617 5.110000 18 N 5.169526 6.408115 5.749021 3.722810 4.112957 19 H 4.444981 4.878632 4.881892 3.132896 2.246932 20 H 5.992403 7.150130 6.574429 2.010543 3.214847 21 O 5.954358 6.889860 6.491898 1.199272 2.386590 22 C 6.412457 7.655761 6.946912 4.186106 4.918849 23 N 7.387233 8.618880 7.878218 5.516788 6.223142 24 H 6.923086 8.156647 7.457840 3.851000 4.854807 25 C 7.290913 8.458701 7.769038 6.390170 6.838422 26 C 8.750825 9.963534 9.260949 6.336920 7.247386 27 H 8.213652 9.405598 8.595021 7.338038 7.825011 28 H 6.459808 7.667941 6.842586 6.113185 6.371919 29 H 7.372747 8.395980 8.011691 6.662949 7.054655 30 H 9.430016 10.682186 9.842946 7.254734 8.125114 31 H 9.130033 10.235793 9.774950 6.707206 7.621574 32 H 8.948188 10.197195 9.419984 5.982557 7.044929 6 7 8 9 10 6 C 0.000000 7 N 1.289797 0.000000 8 N 2.122538 1.357919 0.000000 9 C 2.211737 2.225642 1.337507 0.000000 10 N 3.542884 3.530702 2.393824 1.355836 0.000000 11 C 4.088953 4.426335 3.496031 2.224497 1.287505 12 N 3.741014 4.461615 3.908505 2.582672 2.327786 13 H 4.130478 3.272963 2.018686 2.562322 2.550810 14 H 5.151836 3.927441 3.374681 4.512185 4.928285 15 H 4.178115 3.140279 2.704019 3.706342 4.275244 16 H 3.910206 2.647578 2.718324 4.034590 4.903200 17 H 4.937720 3.845461 3.121211 4.050522 4.342882 18 N 5.459190 5.716235 4.660453 3.490833 2.272495 19 H 1.070445 2.054416 3.143321 3.259351 4.564969 20 H 4.584293 5.402630 4.900811 3.576661 3.220692 21 O 3.241982 4.429074 4.565272 3.564913 4.085910 22 C 6.324951 6.754709 5.803754 4.555429 3.459314 23 N 7.618777 7.975379 6.941326 5.754316 4.551823 24 H 6.270850 6.894474 6.116831 4.798360 3.929974 25 C 8.163763 8.303989 7.123780 6.099875 4.773904 26 C 8.664375 9.152968 8.205012 6.960226 5.842907 27 H 9.154611 9.290943 8.101487 7.092017 5.765394 28 H 7.630459 7.649516 6.416557 5.493896 4.147465 29 H 8.346255 8.443670 7.250200 6.279825 4.966098 30 H 9.537180 9.975147 8.978857 7.767742 6.598747 31 H 9.024597 9.518433 8.579517 7.348276 6.246497 32 H 8.458427 9.079456 8.253162 6.954029 5.973718 11 12 13 14 15 11 C 0.000000 12 N 1.371446 0.000000 13 H 3.823983 4.799476 0.000000 14 H 6.201596 7.003548 2.492685 0.000000 15 H 5.433180 6.054937 2.481634 1.758515 0.000000 16 H 6.106595 6.585228 3.048098 1.764241 1.764875 17 H 5.567944 6.402432 2.323666 2.458972 3.577532 18 N 1.377197 2.390313 4.496115 6.949921 6.308107 19 H 4.982691 4.418276 5.157745 5.936342 4.932447 20 H 2.067866 0.994086 5.740484 7.977808 6.999661 21 O 3.537548 2.252108 6.121120 7.888670 6.769556 22 C 2.332511 2.779531 5.769552 8.221986 7.526318 23 N 3.562324 4.111035 6.630667 9.076108 8.487225 24 H 2.662000 2.538008 6.406182 8.823489 8.005627 25 C 4.103923 4.999813 6.396063 8.752646 8.341935 26 C 4.735944 4.983347 8.024304 10.461150 9.779579 27 H 5.095511 5.941739 7.307846 9.643780 9.332484 28 H 3.702019 4.786370 5.554369 7.907000 7.649026 29 H 4.379188 5.303007 6.426330 8.665288 8.156170 30 H 5.558893 5.893807 8.666158 11.112113 10.555363 31 H 5.158676 5.382218 8.373248 10.737249 9.940703 32 H 4.763554 4.722511 8.326358 10.780084 10.035464 16 17 18 19 20 16 H 0.000000 17 H 2.937687 0.000000 18 N 7.135003 6.272607 0.000000 19 H 4.502187 5.790498 6.359578 0.000000 20 H 7.570923 7.353546 2.611325 5.142345 0.000000 21 O 6.976573 7.406364 4.639774 3.349659 2.376812 22 C 8.350745 7.490798 1.276892 7.124855 2.512672 23 N 9.390902 8.317787 2.283901 8.442717 3.779439 24 H 8.756021 8.092911 2.094231 6.945789 1.909648 25 C 9.335421 8.053859 2.729676 9.084817 4.892670 26 C 10.709847 9.733812 3.586695 9.400069 4.400700 27 H 10.290234 8.827879 3.727624 10.070478 5.761989 28 H 8.548367 7.077799 2.424901 8.598840 4.874496 29 H 9.321413 8.268814 3.069781 9.275332 5.232770 30 H 11.453999 10.255062 4.339394 10.296275 5.341709 31 H 11.010172 10.243677 4.038706 9.746313 4.788386 32 H 10.859840 9.973603 3.833810 9.103458 3.985945 21 22 23 24 25 21 O 0.000000 22 C 4.849555 0.000000 23 N 6.144645 1.331745 0.000000 24 H 4.270042 1.081829 2.014723 0.000000 25 C 7.182494 2.400403 1.448061 3.338659 0.000000 26 C 6.746735 2.409556 1.445538 2.502962 2.480384 27 H 8.085416 3.252789 2.067854 4.069887 1.081947 28 H 7.022726 2.557615 2.072388 3.607365 1.079004 29 H 7.470590 2.888192 2.107379 3.796295 1.086688 30 H 7.682586 3.241817 2.073392 3.434349 2.668011 31 H 7.083794 2.956401 2.108826 3.019557 2.874029 32 H 6.225495 2.558574 2.084109 2.196698 3.383347 26 27 28 29 30 26 C 0.000000 27 H 2.610618 0.000000 28 H 3.358398 1.765701 0.000000 29 H 2.930501 1.765378 1.757170 0.000000 30 H 1.082108 2.340256 3.553253 3.240542 0.000000 31 H 1.087159 3.057451 3.867653 2.922590 1.760338 32 H 1.082796 3.570482 4.111839 3.902148 1.751632 31 32 31 H 0.000000 32 H 1.763083 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973098 -1.694550 -0.019791 2 6 0 4.107671 -1.984692 -0.989097 3 8 0 3.335799 -1.968736 1.302764 4 6 0 0.246971 2.328953 0.042159 5 6 0 1.444046 1.549268 0.000426 6 6 0 2.841389 1.794037 -0.019485 7 7 0 3.499874 0.685412 -0.049917 8 7 0 2.578059 -0.311326 -0.076663 9 6 0 1.333322 0.176227 -0.033663 10 7 0 0.197809 -0.564477 -0.049829 11 6 0 -0.890529 0.123029 -0.026935 12 7 0 -0.887448 1.493955 0.010708 13 1 0 2.089797 -2.258535 -0.288956 14 1 0 4.364443 -3.039934 -0.943840 15 1 0 3.809377 -1.752339 -2.005149 16 1 0 4.980718 -1.400356 -0.732807 17 1 0 3.579742 -2.882906 1.381268 18 7 0 -2.074625 -0.579600 -0.056966 19 1 0 3.353166 2.734134 -0.007035 20 1 0 -1.737741 2.008927 0.014160 21 8 0 0.097376 3.518729 0.059746 22 6 0 -3.216742 -0.021720 0.064652 23 7 0 -4.348953 -0.722205 0.095675 24 1 0 -3.382999 1.045637 0.123492 25 6 0 -4.302733 -2.155847 -0.102855 26 6 0 -5.622972 -0.056520 -0.057031 27 1 0 -5.182535 -2.598037 0.345504 28 1 0 -3.417563 -2.553184 0.369212 29 1 0 -4.275597 -2.414571 -1.157945 30 1 0 -6.377612 -0.592165 0.503826 31 1 0 -5.935186 -0.009654 -1.097339 32 1 0 -5.567547 0.951607 0.334191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7251616 0.2212972 0.1754561 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1316.7374761663 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.45D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000848 0.000395 -0.001361 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.241567591 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585113 0.000201540 0.000777449 2 6 0.000225735 -0.000207609 0.000043428 3 8 0.001442582 -0.001557492 -0.000866406 4 6 0.000884074 0.004498978 0.005420954 5 6 -0.000705665 0.000513406 -0.001200727 6 6 0.000463999 -0.000698145 -0.002290939 7 7 0.000383561 0.000519058 0.001866094 8 7 0.001230295 -0.000504483 -0.000513809 9 6 0.000677239 0.000817496 -0.000343074 10 7 -0.000344409 -0.000349176 -0.000126745 11 6 0.002053566 0.000714701 -0.000133157 12 7 -0.002087121 -0.002533263 -0.000871754 13 1 -0.000577585 -0.000014906 -0.000055271 14 1 -0.000182922 0.000194632 -0.000005945 15 1 -0.000070787 -0.000218596 -0.000067975 16 1 0.000230470 0.000255458 -0.000111656 17 1 -0.001531538 0.001524012 0.000308022 18 7 -0.004932201 0.001900080 -0.002987448 19 1 -0.000031794 -0.000009720 -0.000146831 20 1 -0.000096881 -0.000154807 0.000223057 21 8 0.000331573 -0.001427734 -0.002023282 22 6 -0.000402552 -0.004032305 0.007750165 23 7 -0.000361102 0.000401529 0.000727055 24 1 -0.000177271 -0.001745598 -0.002815567 25 6 0.003887939 -0.002415694 -0.001268055 26 6 -0.000011917 0.002361941 -0.001304370 27 1 0.000243585 0.000150176 -0.000031425 28 1 0.000534774 0.001349154 0.000156990 29 1 -0.000837252 0.000505428 -0.000251273 30 1 -0.000385003 0.000249878 -0.000134591 31 1 0.000432533 -0.000245046 -0.000203327 32 1 0.000299188 -0.000042893 0.000480415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750165 RMS 0.001643834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804658 RMS 0.001014690 Search for a local minimum. Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.22D-04 DEPred=-9.29D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 3.96D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00465 0.00801 0.00996 0.01050 Eigenvalues --- 0.01161 0.01230 0.01342 0.01563 0.01754 Eigenvalues --- 0.01802 0.01855 0.01951 0.01975 0.02030 Eigenvalues --- 0.02132 0.02244 0.02477 0.02674 0.03870 Eigenvalues --- 0.05087 0.05203 0.05432 0.05519 0.05651 Eigenvalues --- 0.07265 0.07331 0.07567 0.07604 0.08448 Eigenvalues --- 0.15068 0.15938 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16028 0.16085 0.16141 0.17781 0.19946 Eigenvalues --- 0.22167 0.23050 0.23649 0.23941 0.24520 Eigenvalues --- 0.24646 0.24885 0.24921 0.24987 0.24995 Eigenvalues --- 0.25887 0.27192 0.27598 0.33386 0.33490 Eigenvalues --- 0.33617 0.33675 0.33862 0.33927 0.33955 Eigenvalues --- 0.33996 0.34032 0.34098 0.34316 0.35813 Eigenvalues --- 0.36183 0.37042 0.37136 0.37689 0.38459 Eigenvalues --- 0.39644 0.40267 0.41581 0.44068 0.47102 Eigenvalues --- 0.47214 0.47638 0.48309 0.48925 0.51055 Eigenvalues --- 0.54320 0.59367 0.69345 0.71654 0.92691 RFO step: Lambda=-8.69785132D-04 EMin= 2.29940671D-03 Quartic linear search produced a step of -0.32801. Iteration 1 RMS(Cart)= 0.06978242 RMS(Int)= 0.00182331 Iteration 2 RMS(Cart)= 0.00333889 RMS(Int)= 0.00015564 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00015560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87275 -0.00013 -0.00045 0.00016 -0.00029 2.87246 R2 2.64283 0.00048 -0.00039 0.00191 0.00152 2.64436 R3 2.72055 -0.00092 0.00010 -0.00163 -0.00153 2.71902 R4 2.04471 -0.00048 -0.00050 -0.00048 -0.00097 2.04373 R5 2.05409 -0.00026 -0.00028 -0.00042 -0.00070 2.05338 R6 2.04870 -0.00019 -0.00029 -0.00009 -0.00037 2.04833 R7 2.04348 -0.00034 -0.00028 -0.00055 -0.00082 2.04265 R8 1.79412 -0.00216 -0.00162 -0.00080 -0.00241 1.79171 R9 2.70081 -0.00016 0.00095 -0.00213 -0.00115 2.69966 R10 2.66251 -0.00197 -0.00096 -0.00335 -0.00428 2.65823 R11 2.26630 -0.00096 0.00093 -0.00890 -0.00797 2.25833 R12 2.68107 -0.00023 -0.00012 -0.00045 -0.00056 2.68051 R13 2.60389 0.00051 0.00015 0.00242 0.00257 2.60646 R14 2.43736 0.00009 0.00027 -0.00044 -0.00017 2.43719 R15 2.02285 0.00001 0.00002 0.00004 0.00006 2.02291 R16 2.56610 -0.00031 -0.00066 0.00046 -0.00021 2.56589 R17 2.52752 0.00001 -0.00012 -0.00066 -0.00078 2.52674 R18 2.56216 -0.00148 0.00037 -0.00377 -0.00344 2.55872 R19 2.43303 -0.00098 -0.00136 0.00175 0.00036 2.43339 R20 2.59166 0.00074 0.00014 -0.00123 -0.00109 2.59056 R21 2.60253 -0.00223 0.00216 -0.01001 -0.00784 2.59468 R22 1.87855 -0.00019 -0.00014 0.00075 0.00061 1.87916 R23 2.41298 -0.00464 -0.00290 -0.00879 -0.01169 2.40129 R24 2.51663 0.00480 0.00910 -0.01455 -0.00545 2.51119 R25 2.04436 -0.00055 -0.00085 0.00156 0.00072 2.04508 R26 2.73644 0.00351 0.00293 0.00215 0.00508 2.74152 R27 2.73167 0.00247 0.00434 -0.00345 0.00089 2.73256 R28 2.04458 0.00023 -0.00021 0.00061 0.00040 2.04498 R29 2.03902 -0.00138 -0.00122 -0.00028 -0.00150 2.03752 R30 2.05354 -0.00045 -0.00016 -0.00097 -0.00113 2.05241 R31 2.04489 -0.00008 -0.00065 0.00084 0.00019 2.04508 R32 2.05443 -0.00020 0.00005 -0.00088 -0.00083 2.05361 R33 2.04619 -0.00043 -0.00017 -0.00093 -0.00110 2.04509 A1 1.95196 -0.00009 0.00029 0.00001 0.00029 1.95226 A2 1.94226 0.00046 0.00050 0.00119 0.00168 1.94394 A3 1.92962 0.00010 0.00039 0.00032 0.00072 1.93033 A4 1.87223 -0.00010 -0.00051 0.00178 0.00126 1.87350 A5 1.92280 -0.00001 -0.00001 -0.00122 -0.00123 1.92157 A6 1.84105 -0.00038 -0.00075 -0.00216 -0.00291 1.83814 A7 1.91245 -0.00002 0.00062 -0.00168 -0.00106 1.91139 A8 1.92978 0.00023 0.00011 0.00146 0.00157 1.93135 A9 1.92656 -0.00021 -0.00046 -0.00037 -0.00083 1.92573 A10 1.88818 -0.00005 -0.00012 0.00030 0.00018 1.88836 A11 1.90076 0.00009 -0.00015 0.00075 0.00059 1.90135 A12 1.90546 -0.00003 0.00001 -0.00045 -0.00044 1.90502 A13 1.91093 -0.00059 -0.00115 0.00015 -0.00100 1.90992 A14 1.92882 -0.00099 -0.00145 0.00042 -0.00134 1.92748 A15 2.27329 0.00022 0.00062 0.00019 0.00038 2.27367 A16 2.08041 0.00084 0.00101 0.00083 0.00141 2.08182 A17 2.39092 0.00026 0.00030 0.00147 0.00173 2.39264 A18 2.06806 0.00035 0.00049 -0.00056 -0.00006 2.06800 A19 1.82421 -0.00060 -0.00079 -0.00091 -0.00167 1.82254 A20 1.93357 0.00047 0.00040 0.00102 0.00148 1.93505 A21 2.24239 -0.00028 0.00019 -0.00142 -0.00122 2.24117 A22 2.10721 -0.00020 -0.00063 0.00036 -0.00026 2.10695 A23 1.85960 -0.00006 -0.00000 -0.00045 -0.00042 1.85918 A24 2.11554 0.00000 -0.00074 0.00064 -0.00012 2.11542 A25 2.21972 0.00013 0.00095 -0.00148 -0.00054 2.21918 A26 1.94288 -0.00014 -0.00021 0.00039 0.00019 1.94307 A27 1.86423 0.00034 0.00060 -0.00016 0.00047 1.86470 A28 2.22934 0.00034 0.00019 0.00100 0.00112 2.23046 A29 2.18938 -0.00067 -0.00081 -0.00056 -0.00140 2.18798 A30 1.99985 -0.00065 -0.00085 -0.00141 -0.00235 1.99750 A31 2.13219 0.00018 0.00054 0.00022 0.00075 2.13294 A32 2.04201 -0.00090 -0.00221 0.00447 0.00227 2.04428 A33 2.10892 0.00071 0.00169 -0.00480 -0.00310 2.10582 A34 2.20786 0.00080 0.00113 0.00081 0.00196 2.20983 A35 1.96233 -0.00054 -0.00042 -0.00077 -0.00124 1.96109 A36 2.11299 -0.00026 -0.00073 -0.00008 -0.00085 2.11214 A37 2.14606 0.00118 0.00368 -0.00581 -0.00213 2.14393 A38 2.13276 0.00321 0.00569 -0.00230 0.00271 2.13547 A39 2.18181 -0.00187 -0.00206 -0.00069 -0.00343 2.17839 A40 1.96821 -0.00127 -0.00391 0.00448 -0.00011 1.96810 A41 2.08337 0.00322 -0.00092 0.00863 0.00849 2.09187 A42 2.09973 -0.00090 -0.00874 0.01288 0.00474 2.10447 A43 2.05960 -0.00222 -0.00676 0.00615 0.00003 2.05963 A44 1.89849 0.00022 -0.00217 0.00621 0.00403 1.90252 A45 1.90793 0.00100 0.00119 0.00217 0.00335 1.91127 A46 1.94940 -0.00154 -0.00068 -0.00604 -0.00672 1.94268 A47 1.91270 -0.00023 -0.00049 0.00136 0.00085 1.91355 A48 1.90218 0.00026 0.00156 -0.00431 -0.00275 1.89943 A49 1.89296 0.00030 0.00059 0.00067 0.00126 1.89422 A50 1.90914 0.00056 -0.00069 0.00286 0.00217 1.91131 A51 1.95417 -0.00036 0.00051 -0.00213 -0.00161 1.95255 A52 1.92354 -0.00003 -0.00048 0.00090 0.00043 1.92396 A53 1.89339 -0.00014 0.00013 -0.00096 -0.00082 1.89257 A54 1.88525 -0.00014 -0.00077 0.00194 0.00117 1.88642 A55 1.89684 0.00011 0.00126 -0.00253 -0.00127 1.89558 D1 1.07560 -0.00006 -0.00042 0.00225 0.00182 1.07742 D2 -3.12789 -0.00000 -0.00012 0.00247 0.00235 -3.12554 D3 -1.01762 -0.00003 -0.00034 0.00262 0.00228 -1.01534 D4 -3.11391 0.00007 -0.00054 0.00533 0.00480 -3.10911 D5 -1.03421 0.00013 -0.00023 0.00555 0.00532 -1.02889 D6 1.07605 0.00010 -0.00045 0.00570 0.00525 1.08131 D7 -1.07398 -0.00005 -0.00091 0.00359 0.00268 -1.07130 D8 1.00571 0.00000 -0.00060 0.00381 0.00321 1.00892 D9 3.11598 -0.00003 -0.00082 0.00396 0.00314 3.11912 D10 -1.03476 0.00012 -0.00045 0.00101 0.00056 -1.03420 D11 3.11417 -0.00033 -0.00090 -0.00166 -0.00256 3.11161 D12 1.11868 0.00017 0.00026 0.00054 0.00080 1.11949 D13 -0.82273 0.00010 -0.00815 0.01733 0.00918 -0.81355 D14 2.43631 0.00015 -0.00805 0.02260 0.01454 2.45085 D15 1.31755 0.00021 -0.00782 0.01924 0.01143 1.32898 D16 -1.70659 0.00025 -0.00773 0.02452 0.01679 -1.68981 D17 -2.91596 -0.00003 -0.00844 0.01761 0.00918 -2.90678 D18 0.34308 0.00001 -0.00834 0.02289 0.01454 0.35762 D19 3.11755 0.00128 0.01166 0.01860 0.03026 -3.13538 D20 -0.02248 0.00108 0.00873 0.02459 0.03332 0.01084 D21 0.01624 -0.00097 -0.00739 -0.02525 -0.03264 -0.01639 D22 -3.12378 -0.00117 -0.01032 -0.01926 -0.02957 3.12983 D23 0.02192 -0.00104 -0.01208 -0.02008 -0.03217 -0.01025 D24 -3.11502 -0.00082 -0.00839 -0.01080 -0.01921 -3.13423 D25 3.12829 0.00092 0.00458 0.01824 0.02283 -3.13207 D26 -0.00865 0.00114 0.00826 0.02753 0.03579 0.02714 D27 3.13374 0.00072 0.00717 -0.00302 0.00415 3.13788 D28 -0.00175 -0.00006 -0.00113 0.00429 0.00317 0.00142 D29 -0.00928 0.00090 0.00983 -0.00846 0.00137 -0.00791 D30 3.13841 0.00012 0.00153 -0.00115 0.00039 3.13880 D31 3.13528 -0.00038 -0.00385 0.00156 -0.00227 3.13300 D32 0.01574 -0.00053 -0.00299 -0.01174 -0.01473 0.00101 D33 -0.00521 -0.00052 -0.00591 0.00579 -0.00013 -0.00533 D34 -3.12475 -0.00067 -0.00505 -0.00752 -0.01258 -3.13733 D35 0.01960 -0.00088 -0.00951 0.00749 -0.00201 0.01759 D36 -3.12755 -0.00018 -0.00196 0.00082 -0.00113 -3.12868 D37 -3.06466 0.00058 0.00568 0.00092 0.00660 -3.05806 D38 -0.02345 0.00055 0.00568 -0.00371 0.00197 -0.02148 D39 3.05138 -0.00002 0.00041 -0.00645 -0.00603 3.04535 D40 -0.11162 0.00015 -0.00041 0.00650 0.00608 -0.10554 D41 0.01757 0.00002 0.00054 -0.00163 -0.00110 0.01648 D42 3.13776 0.00018 -0.00028 0.01131 0.01101 -3.13441 D43 -0.00296 -0.00027 -0.00141 -0.01076 -0.01215 -0.01511 D44 -3.11864 -0.00047 -0.00042 -0.02640 -0.02680 3.13775 D45 0.00001 0.00040 -0.00113 0.01699 0.01585 0.01586 D46 3.12930 0.00047 0.00259 0.00714 0.00972 3.13903 D47 -0.01121 0.00030 0.00880 -0.00132 0.00747 -0.00374 D48 3.12536 0.00006 0.00483 -0.01134 -0.00652 3.11884 D49 -3.14004 0.00023 0.00494 0.00884 0.01377 -3.12627 D50 -0.00347 -0.00001 0.00097 -0.00118 -0.00022 -0.00369 D51 3.04464 -0.00070 0.00990 -0.04217 -0.03227 3.01237 D52 -0.10908 -0.00063 0.01358 -0.05184 -0.03826 -0.14734 D53 -3.08593 0.00075 0.00985 0.00108 0.01085 -3.07508 D54 0.08857 -0.00249 -0.02017 -0.05915 -0.07925 0.00933 D55 -0.07324 -0.00118 -0.02029 -0.00198 -0.02219 -0.09543 D56 -2.90709 -0.00116 0.02900 -0.10534 -0.07648 -2.98357 D57 3.03912 0.00168 0.00637 0.05144 0.05796 3.09708 D58 0.20527 0.00170 0.05566 -0.05191 0.00366 0.20894 D59 2.73581 0.00024 0.02896 -0.05907 -0.03023 2.70558 D60 0.64786 -0.00020 0.03015 -0.06570 -0.03569 0.61217 D61 -1.44712 -0.00025 0.02906 -0.06413 -0.03521 -1.48233 D62 -0.70650 0.00043 -0.01976 0.04309 0.02347 -0.68303 D63 -2.79445 -0.00001 -0.01857 0.03646 0.01801 -2.77644 D64 1.39375 -0.00006 -0.01966 0.03803 0.01849 1.41225 D65 -2.59997 0.00077 -0.04430 0.11943 0.07488 -2.52509 D66 1.58384 0.00081 -0.04433 0.12008 0.07550 1.65933 D67 -0.52973 0.00092 -0.04595 0.12410 0.07790 -0.45183 D68 0.84526 -0.00015 0.00280 0.01705 0.02011 0.86537 D69 -1.25411 -0.00012 0.00277 0.01770 0.02073 -1.23338 D70 2.91550 -0.00000 0.00116 0.02172 0.02313 2.93863 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.313109 0.001800 NO RMS Displacement 0.070165 0.001200 NO Predicted change in Energy=-6.048620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.105336 -5.049598 1.744391 2 6 0 7.090794 -5.897722 3.005741 3 8 0 7.017440 -5.833447 0.588541 4 6 0 4.454150 -1.055875 0.946320 5 6 0 4.719302 -2.402716 1.342061 6 6 0 3.973262 -3.512582 1.814991 7 7 0 4.741250 -4.527795 2.022062 8 7 0 6.002659 -4.125576 1.720879 9 6 0 6.020672 -2.857511 1.297195 10 7 0 7.125654 -2.174581 0.915112 11 6 0 6.900458 -0.963568 0.539758 12 7 0 5.643175 -0.417296 0.549864 13 1 0 7.994255 -4.434576 1.709621 14 1 0 7.952325 -6.559892 3.007853 15 1 0 7.143422 -5.271027 3.888568 16 1 0 6.190045 -6.493818 3.047235 17 1 0 7.747859 -6.437322 0.560666 18 7 0 7.983995 -0.219209 0.143359 19 1 0 2.920078 -3.577848 1.995175 20 1 0 5.492190 0.526174 0.274328 21 8 0 3.422362 -0.455269 0.893028 22 6 0 7.874107 0.935694 -0.375118 23 7 0 8.923494 1.616891 -0.823039 24 1 0 6.937005 1.448531 -0.548351 25 6 0 10.262379 1.096152 -0.620809 26 6 0 8.786039 2.998928 -1.225554 27 1 0 10.916127 1.499060 -1.383268 28 1 0 10.244582 0.020329 -0.690257 29 1 0 10.650125 1.372673 0.355295 30 1 0 9.438888 3.197368 -2.065545 31 1 0 9.043753 3.682480 -0.421003 32 1 0 7.768817 3.198944 -1.536099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520042 0.000000 3 O 1.399333 2.419167 0.000000 4 C 4.859582 5.885285 5.433567 0.000000 5 C 3.586225 4.539479 4.197516 1.428600 0.000000 6 C 3.489598 4.101924 4.019653 2.649764 1.418464 7 N 2.436859 2.892175 2.990108 3.646077 2.231332 8 N 1.438842 2.444464 2.286655 3.524328 2.181457 9 C 2.486308 3.647900 3.217442 2.413088 1.379280 10 N 2.992297 4.270096 3.675004 2.896448 2.454559 11 C 4.264828 5.519345 4.871528 2.481579 2.733547 12 N 5.002303 6.177539 5.587915 1.406677 2.328736 13 H 1.081498 2.153361 2.041526 4.952837 3.871547 14 H 2.143528 1.086604 2.693474 6.839689 5.523532 15 H 2.155916 1.083928 3.349980 5.801423 4.537429 16 H 2.149635 1.080926 2.676911 6.082631 4.669884 17 H 1.933860 2.588685 0.948132 6.321172 5.104976 18 N 5.164108 6.421569 5.714200 3.715449 4.106436 19 H 4.443572 4.878312 4.884130 3.132702 2.246041 20 H 5.987701 7.161186 6.547511 2.007979 3.211823 21 O 5.949537 6.895016 6.476272 1.195055 2.382485 22 C 6.395862 7.664160 6.890848 4.172367 4.903721 23 N 7.371531 8.630628 7.818768 5.499940 6.206458 24 H 6.892800 8.162270 7.370631 3.830230 4.829490 25 C 7.302831 8.492649 7.746709 6.389259 6.842561 26 C 8.742088 9.996404 9.188565 6.318522 7.232479 27 H 8.196908 9.413233 8.535424 7.328835 7.813573 28 H 6.441005 7.657030 6.805620 6.112749 6.366332 29 H 7.465968 8.517766 8.073349 6.681112 7.099432 30 H 9.379421 10.674837 9.719219 7.211728 8.077575 31 H 9.203021 10.360352 9.781513 6.736916 7.670651 32 H 8.901701 10.190062 9.309283 5.937416 6.997282 6 7 8 9 10 6 C 0.000000 7 N 1.289706 0.000000 8 N 2.122044 1.357808 0.000000 9 C 2.211135 2.225354 1.337095 0.000000 10 N 3.540847 3.528220 2.390975 1.354018 0.000000 11 C 4.085605 4.423021 3.492762 2.221430 1.287694 12 N 3.737639 4.458367 3.905361 2.579855 2.327917 13 H 4.126689 3.269304 2.015456 2.559739 2.548194 14 H 5.151889 3.925837 3.373928 4.512788 4.928884 15 H 4.176334 3.131560 2.704121 3.714948 4.292986 16 H 3.914118 2.648628 2.720827 4.039066 4.906844 17 H 4.937106 3.849892 3.120254 4.042363 4.322468 18 N 5.452214 5.710415 4.655531 3.485199 2.270646 19 H 1.070478 2.054213 3.142857 3.258795 4.563175 20 H 4.581739 5.400101 4.898150 3.574195 3.220696 21 O 3.240474 4.427150 4.562283 3.561647 4.083001 22 C 6.308750 6.738767 5.788953 4.540953 3.449447 23 N 7.601018 7.958827 6.926667 5.739515 4.541878 24 H 6.243541 6.866210 6.090409 4.773647 3.912065 25 C 8.168631 8.312425 7.134085 6.107558 4.784955 26 C 8.649133 9.141055 8.196782 6.950496 5.839908 27 H 9.140503 9.276226 8.087919 7.080260 5.757246 28 H 7.621495 7.637328 6.402814 5.483917 4.137941 29 H 8.401007 8.515189 7.327653 6.341409 5.031730 30 H 9.484464 9.922423 8.931416 7.723586 6.564542 31 H 9.081766 9.585861 8.648795 7.406937 6.306305 32 H 8.407177 9.029351 8.208278 6.911166 5.941117 11 12 13 14 15 11 C 0.000000 12 N 1.370867 0.000000 13 H 3.822678 4.796994 0.000000 14 H 6.206186 7.007522 2.490809 0.000000 15 H 5.461479 6.079176 2.484225 1.758168 0.000000 16 H 6.113574 6.592423 3.047107 1.763958 1.764082 17 H 5.538998 6.377344 2.322024 2.458770 3.577781 18 N 1.373046 2.384098 4.496955 6.957772 6.344605 19 H 4.979571 4.415118 5.153911 5.936465 4.928329 20 H 2.067125 0.994411 5.738418 7.983530 7.028288 21 O 3.532750 2.247491 6.115875 7.890467 6.783146 22 C 2.322108 2.768254 5.761977 8.224014 7.565467 23 N 3.550867 4.096739 6.625564 9.081777 8.532953 24 H 2.646421 2.522179 6.389615 8.821128 8.054894 25 C 4.109972 4.999804 6.415937 8.781716 8.402579 26 C 4.730023 4.969939 8.031137 10.487509 9.861267 27 H 5.088041 5.934092 7.301462 9.644313 9.373347 28 H 3.696506 4.785642 5.538011 7.888585 7.653841 29 H 4.421770 5.320845 6.527786 8.788616 8.301790 30 H 5.526719 5.857781 8.636285 11.097448 10.603506 31 H 5.206010 5.414304 8.457400 10.856079 10.116766 32 H 4.731780 4.684740 8.297961 10.766432 10.077626 16 17 18 19 20 16 H 0.000000 17 H 2.934792 0.000000 18 N 7.142932 6.236572 0.000000 19 H 4.505818 5.791535 6.352396 0.000000 20 H 7.579994 7.325320 2.604197 5.140046 0.000000 21 O 6.983176 7.389543 4.628848 3.349256 2.372807 22 C 8.351420 7.433236 1.270706 7.108639 2.502602 23 N 9.393314 8.256337 2.277684 8.424289 3.764003 24 H 8.750263 8.004629 2.087106 6.918794 1.901324 25 C 9.361949 8.029441 2.739554 9.088401 4.886803 26 C 10.728846 9.659773 3.587980 9.382781 4.383332 27 H 10.288407 8.763730 3.725646 10.056127 5.754409 28 H 8.534766 7.035602 2.421270 8.591088 4.875606 29 H 9.435069 8.334347 3.112435 9.324725 5.227562 30 H 11.428674 10.128367 4.320760 10.241479 5.309115 31 H 11.123370 10.249557 4.082251 9.800494 4.802016 32 H 10.837394 9.861769 3.814532 9.050143 3.950238 21 22 23 24 25 21 O 0.000000 22 C 4.833323 0.000000 23 N 6.123821 1.328862 0.000000 24 H 4.249088 1.082208 2.012446 0.000000 25 C 7.175266 2.406232 1.450751 3.344777 0.000000 26 C 6.722269 2.410767 1.446008 2.506245 2.483113 27 H 8.072016 3.253865 2.073241 4.066086 1.082158 28 H 7.019664 2.560539 2.076515 3.605547 1.078209 29 H 7.474697 2.903572 2.104606 3.822250 1.086089 30 H 7.635018 3.228197 2.075419 3.408772 2.679647 31 H 7.102654 2.985802 2.107785 3.073294 2.866019 32 H 6.176213 2.545833 2.084377 2.175202 3.387822 26 27 28 29 30 26 C 0.000000 27 H 2.609934 0.000000 28 H 3.359456 1.765753 0.000000 29 H 2.935746 1.763330 1.756837 0.000000 30 H 1.082209 2.352018 3.554453 3.264518 0.000000 31 H 1.086721 3.032996 3.863397 2.918609 1.759541 32 H 1.082213 3.580297 4.116850 3.900586 1.751985 31 32 31 H 0.000000 32 H 1.761451 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973446 -1.691204 -0.012168 2 6 0 4.143807 -1.975283 -0.939574 3 8 0 3.284693 -1.976701 1.321905 4 6 0 0.241101 2.327445 0.004886 5 6 0 1.439935 1.550610 -0.010046 6 6 0 2.836954 1.795666 0.007982 7 7 0 3.497995 0.688526 -0.016683 8 7 0 2.578591 -0.308990 -0.074144 9 6 0 1.332789 0.176362 -0.058793 10 7 0 0.201681 -0.566942 -0.096995 11 6 0 -0.887876 0.118735 -0.067556 12 7 0 -0.887954 1.488819 -0.021220 13 1 0 2.100631 -2.251672 -0.318283 14 1 0 4.395177 -3.031419 -0.893765 15 1 0 3.887331 -1.732551 -1.964367 16 1 0 5.007013 -1.396028 -0.643364 17 1 0 3.524238 -2.890634 1.401272 18 7 0 -2.068903 -0.580465 -0.106950 19 1 0 3.346784 2.736326 0.041966 20 1 0 -1.740089 2.001372 -0.018395 21 8 0 0.088531 3.511653 0.055169 22 6 0 -3.202153 -0.028461 0.053451 23 7 0 -4.333728 -0.724358 0.087226 24 1 0 -3.355481 1.028843 0.226000 25 6 0 -4.313015 -2.150100 -0.180183 26 6 0 -5.612722 -0.049834 0.075741 27 1 0 -5.165640 -2.611319 0.300831 28 1 0 -3.402590 -2.576359 0.209643 29 1 0 -4.360078 -2.352420 -1.246223 30 1 0 -6.315353 -0.596848 0.690771 31 1 0 -6.021394 0.026080 -0.928344 32 1 0 -5.513717 0.947276 0.484586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7267780 0.2218302 0.1758801 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.8525627637 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000890 0.000588 -0.000023 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.242018373 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170009 0.000436161 0.000305800 2 6 0.000096490 -0.000064936 -0.000212935 3 8 0.000227596 -0.000449304 -0.000258018 4 6 0.004317152 -0.003358576 -0.003567608 5 6 0.001320082 -0.000167539 0.002048906 6 6 -0.000038169 -0.000342497 -0.001428560 7 7 0.000033347 0.000296389 0.001379076 8 7 0.000607764 -0.000862961 0.000053917 9 6 -0.001142452 0.000173403 -0.000760547 10 7 0.000139165 0.000249931 -0.001089233 11 6 0.001181504 -0.000306078 0.001965495 12 7 -0.000957498 -0.000164540 0.000959058 13 1 0.000007388 -0.000136660 -0.000010822 14 1 -0.000029222 -0.000013778 0.000044262 15 1 -0.000027618 -0.000041293 -0.000076376 16 1 0.000000577 0.000017602 -0.000019867 17 1 -0.000425438 0.000561047 0.000209046 18 7 -0.001747190 -0.003114385 0.003473815 19 1 -0.000037737 -0.000052715 -0.000060111 20 1 0.000086325 -0.000382442 0.000655577 21 8 -0.006132380 0.003951619 0.001359107 22 6 -0.003738622 -0.001993370 -0.005005606 23 7 0.003305401 0.003425001 0.000348991 24 1 0.000727755 -0.000036653 0.000493867 25 6 0.002331669 -0.000802906 0.000243114 26 6 0.000598048 0.001820806 -0.000628877 27 1 -0.000405526 0.000261151 -0.000269962 28 1 -0.000073383 0.000818794 -0.000131436 29 1 -0.000248893 0.000284764 -0.000032480 30 1 -0.000279299 0.000172375 -0.000290591 31 1 0.000413353 -0.000145997 -0.000017596 32 1 0.000059822 -0.000032413 0.000320593 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132380 RMS 0.001528974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007630608 RMS 0.001180031 Search for a local minimum. Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.51D-04 DEPred=-6.05D-04 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.4000D+00 6.9144D-01 Trust test= 7.45D-01 RLast= 2.30D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00232 0.00801 0.01017 0.01062 Eigenvalues --- 0.01156 0.01230 0.01342 0.01555 0.01789 Eigenvalues --- 0.01804 0.01827 0.01933 0.01982 0.02041 Eigenvalues --- 0.02147 0.02436 0.02659 0.02849 0.05034 Eigenvalues --- 0.05187 0.05410 0.05517 0.05655 0.06210 Eigenvalues --- 0.07278 0.07363 0.07553 0.07622 0.08455 Eigenvalues --- 0.15063 0.15957 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16036 0.16107 0.16115 0.17804 0.19959 Eigenvalues --- 0.22193 0.23132 0.23661 0.24204 0.24511 Eigenvalues --- 0.24560 0.24875 0.24880 0.24988 0.25002 Eigenvalues --- 0.25842 0.27482 0.27618 0.33407 0.33495 Eigenvalues --- 0.33630 0.33678 0.33878 0.33910 0.33949 Eigenvalues --- 0.33989 0.34001 0.34100 0.34314 0.35640 Eigenvalues --- 0.36017 0.37034 0.37166 0.37689 0.38460 Eigenvalues --- 0.39961 0.41042 0.42772 0.44078 0.47064 Eigenvalues --- 0.47166 0.47672 0.48301 0.48987 0.51049 Eigenvalues --- 0.58699 0.69246 0.71291 0.73346 1.02258 RFO step: Lambda=-9.21105493D-04 EMin= 2.09093811D-03 Quartic linear search produced a step of -0.18299. Iteration 1 RMS(Cart)= 0.10693017 RMS(Int)= 0.00376159 Iteration 2 RMS(Cart)= 0.00697876 RMS(Int)= 0.00024434 Iteration 3 RMS(Cart)= 0.00004109 RMS(Int)= 0.00024380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87246 -0.00016 0.00005 0.00083 0.00088 2.87335 R2 2.64436 -0.00001 -0.00028 0.00324 0.00296 2.64731 R3 2.71902 -0.00044 0.00028 -0.00368 -0.00340 2.71562 R4 2.04373 -0.00007 0.00018 -0.00020 -0.00002 2.04372 R5 2.05338 -0.00001 0.00013 -0.00015 -0.00002 2.05336 R6 2.04833 -0.00009 0.00007 0.00018 0.00025 2.04857 R7 2.04265 -0.00001 0.00015 -0.00022 -0.00007 2.04259 R8 1.79171 -0.00069 0.00044 -0.00084 -0.00040 1.79131 R9 2.69966 0.00093 0.00021 -0.00302 -0.00281 2.69685 R10 2.65823 0.00055 0.00078 -0.00487 -0.00408 2.65415 R11 2.25833 0.00722 0.00146 -0.00063 0.00083 2.25915 R12 2.68051 0.00006 0.00010 -0.00013 -0.00003 2.68048 R13 2.60646 -0.00043 -0.00047 0.00041 -0.00005 2.60641 R14 2.43719 0.00005 0.00003 -0.00070 -0.00067 2.43652 R15 2.02291 0.00003 -0.00001 -0.00001 -0.00002 2.02289 R16 2.56589 0.00002 0.00004 0.00144 0.00148 2.56737 R17 2.52674 0.00052 0.00014 0.00090 0.00104 2.52779 R18 2.55872 0.00037 0.00063 -0.00425 -0.00362 2.55510 R19 2.43339 -0.00043 -0.00007 0.00147 0.00140 2.43479 R20 2.59056 0.00159 0.00020 0.00430 0.00450 2.59506 R21 2.59468 0.00153 0.00144 -0.01081 -0.00938 2.58531 R22 1.87916 -0.00056 -0.00011 -0.00022 -0.00034 1.87883 R23 2.40129 0.00522 0.00214 0.00228 0.00442 2.40571 R24 2.51119 0.00763 0.00100 -0.00100 -0.00001 2.51118 R25 2.04508 -0.00073 -0.00013 0.00070 0.00057 2.04564 R26 2.74152 0.00125 -0.00093 0.00561 0.00468 2.74620 R27 2.73256 0.00183 -0.00016 -0.00084 -0.00100 2.73156 R28 2.04498 0.00004 -0.00007 0.00123 0.00116 2.04614 R29 2.03752 -0.00081 0.00027 -0.00152 -0.00125 2.03627 R30 2.05241 -0.00005 0.00021 -0.00106 -0.00086 2.05155 R31 2.04508 0.00009 -0.00003 0.00173 0.00170 2.04678 R32 2.05361 -0.00001 0.00015 -0.00086 -0.00071 2.05289 R33 2.04509 -0.00015 0.00020 -0.00107 -0.00087 2.04422 A1 1.95226 -0.00009 -0.00005 -0.00205 -0.00210 1.95016 A2 1.94394 0.00020 -0.00031 0.00189 0.00158 1.94552 A3 1.93033 -0.00000 -0.00013 0.00085 0.00072 1.93105 A4 1.87350 -0.00015 -0.00023 0.00102 0.00079 1.87429 A5 1.92157 0.00002 0.00023 -0.00175 -0.00152 1.92005 A6 1.83814 0.00003 0.00053 0.00015 0.00068 1.83882 A7 1.91139 0.00009 0.00019 -0.00171 -0.00151 1.90987 A8 1.93135 -0.00002 -0.00029 0.00139 0.00110 1.93246 A9 1.92573 -0.00005 0.00015 -0.00098 -0.00083 1.92490 A10 1.88836 -0.00002 -0.00003 0.00079 0.00076 1.88912 A11 1.90135 -0.00002 -0.00011 0.00113 0.00102 1.90237 A12 1.90502 0.00001 0.00008 -0.00058 -0.00049 1.90453 A13 1.90992 -0.00044 0.00018 -0.00152 -0.00134 1.90859 A14 1.92748 -0.00069 0.00024 0.00057 0.00087 1.92835 A15 2.27367 0.00008 -0.00007 -0.00252 -0.00255 2.27112 A16 2.08182 0.00064 -0.00026 0.00210 0.00189 2.08371 A17 2.39264 -0.00020 -0.00032 -0.00067 -0.00099 2.39166 A18 2.06800 0.00026 0.00001 0.00065 0.00067 2.06867 A19 1.82254 -0.00007 0.00031 0.00001 0.00031 1.82285 A20 1.93505 0.00021 -0.00027 0.00050 0.00023 1.93528 A21 2.24117 -0.00007 0.00022 -0.00277 -0.00254 2.23862 A22 2.10695 -0.00013 0.00005 0.00228 0.00233 2.10928 A23 1.85918 -0.00013 0.00008 0.00022 0.00029 1.85947 A24 2.11542 0.00009 0.00002 0.00268 0.00270 2.11812 A25 2.21918 0.00005 0.00010 -0.00242 -0.00231 2.21686 A26 1.94307 -0.00013 -0.00003 -0.00070 -0.00074 1.94233 A27 1.86470 0.00013 -0.00009 0.00014 0.00005 1.86475 A28 2.23046 0.00021 -0.00020 0.00022 0.00001 2.23047 A29 2.18798 -0.00034 0.00026 -0.00027 -0.00002 2.18796 A30 1.99750 0.00041 0.00043 0.00018 0.00061 1.99812 A31 2.13294 -0.00073 -0.00014 -0.00184 -0.00198 2.13096 A32 2.04428 -0.00114 -0.00042 0.00203 0.00162 2.04589 A33 2.10582 0.00188 0.00057 -0.00023 0.00033 2.10616 A34 2.20983 0.00054 -0.00036 0.00002 -0.00037 2.20946 A35 1.96109 -0.00034 0.00023 -0.00018 0.00002 1.96111 A36 2.11214 -0.00020 0.00016 -0.00010 0.00003 2.11217 A37 2.14393 0.00373 0.00039 0.00242 0.00281 2.14674 A38 2.13547 0.00310 -0.00050 0.00322 0.00287 2.13834 A39 2.17839 -0.00139 0.00063 -0.00672 -0.00596 2.17243 A40 1.96810 -0.00161 0.00002 0.00361 0.00377 1.97186 A41 2.09187 0.00208 -0.00155 0.01384 0.01060 2.10246 A42 2.10447 0.00011 -0.00087 0.01362 0.01107 2.11554 A43 2.05963 -0.00219 -0.00000 -0.00118 -0.00294 2.05669 A44 1.90252 -0.00078 -0.00074 0.00472 0.00397 1.90649 A45 1.91127 0.00008 -0.00061 0.00359 0.00297 1.91425 A46 1.94268 -0.00032 0.00123 -0.00981 -0.00858 1.93410 A47 1.91355 0.00026 -0.00016 0.00242 0.00225 1.91581 A48 1.89943 0.00041 0.00050 -0.00415 -0.00365 1.89578 A49 1.89422 0.00036 -0.00023 0.00328 0.00305 1.89727 A50 1.91131 0.00044 -0.00040 0.00602 0.00562 1.91693 A51 1.95255 -0.00032 0.00030 -0.00516 -0.00487 1.94768 A52 1.92396 -0.00012 -0.00008 0.00041 0.00032 1.92429 A53 1.89257 -0.00006 0.00015 -0.00110 -0.00095 1.89162 A54 1.88642 -0.00011 -0.00021 0.00271 0.00249 1.88891 A55 1.89558 0.00017 0.00023 -0.00271 -0.00248 1.89309 D1 1.07742 0.00002 -0.00033 0.00297 0.00264 1.08006 D2 -3.12554 0.00005 -0.00043 0.00373 0.00330 -3.12224 D3 -1.01534 0.00002 -0.00042 0.00327 0.00285 -1.01249 D4 -3.10911 -0.00009 -0.00088 0.00417 0.00329 -3.10582 D5 -1.02889 -0.00007 -0.00097 0.00493 0.00395 -1.02494 D6 1.08131 -0.00010 -0.00096 0.00447 0.00351 1.08481 D7 -1.07130 0.00006 -0.00049 0.00606 0.00557 -1.06573 D8 1.00892 0.00009 -0.00059 0.00682 0.00623 1.01515 D9 3.11912 0.00006 -0.00057 0.00636 0.00578 3.12490 D10 -1.03420 0.00002 -0.00010 -0.00013 -0.00023 -1.03443 D11 3.11161 -0.00007 0.00047 -0.00189 -0.00142 3.11019 D12 1.11949 -0.00003 -0.00015 -0.00173 -0.00188 1.11761 D13 -0.81355 0.00017 -0.00168 0.02610 0.02442 -0.78914 D14 2.45085 0.00012 -0.00266 0.03095 0.02830 2.47914 D15 1.32898 0.00008 -0.00209 0.02541 0.02332 1.35230 D16 -1.68981 0.00003 -0.00307 0.03027 0.02720 -1.66261 D17 -2.90678 0.00005 -0.00168 0.02396 0.02228 -2.88450 D18 0.35762 -0.00000 -0.00266 0.02882 0.02616 0.38378 D19 -3.13538 -0.00030 -0.00554 0.00806 0.00253 -3.13285 D20 0.01084 -0.00049 -0.00610 0.01076 0.00466 0.01550 D21 -0.01639 0.00102 0.00597 0.01613 0.02208 0.00569 D22 3.12983 0.00084 0.00541 0.01882 0.02421 -3.12914 D23 -0.01025 0.00050 0.00589 -0.00083 0.00507 -0.00519 D24 -3.13423 0.00061 0.00351 0.01617 0.01970 -3.11453 D25 -3.13207 -0.00066 -0.00418 -0.00782 -0.01203 3.13909 D26 0.02714 -0.00055 -0.00655 0.00918 0.00260 0.02974 D27 3.13788 0.00032 -0.00076 0.00576 0.00500 -3.14030 D28 0.00142 -0.00009 -0.00058 0.00222 0.00164 0.00305 D29 -0.00791 0.00049 -0.00025 0.00332 0.00307 -0.00484 D30 3.13880 0.00008 -0.00007 -0.00023 -0.00029 3.13851 D31 3.13300 -0.00012 0.00042 -0.00066 -0.00025 3.13275 D32 0.00101 0.00016 0.00270 -0.00996 -0.00727 -0.00626 D33 -0.00533 -0.00025 0.00002 0.00123 0.00125 -0.00408 D34 -3.13733 0.00003 0.00230 -0.00806 -0.00576 3.14009 D35 0.01759 -0.00052 0.00037 -0.00639 -0.00602 0.01156 D36 -3.12868 -0.00014 0.00021 -0.00317 -0.00296 -3.13164 D37 -3.05806 0.00031 -0.00121 0.01165 0.01045 -3.04761 D38 -0.02148 0.00036 -0.00036 0.00734 0.00698 -0.01450 D39 3.04535 0.00001 0.00110 -0.00948 -0.00837 3.03698 D40 -0.10554 -0.00026 -0.00111 -0.00047 -0.00157 -0.10711 D41 0.01648 -0.00005 0.00020 -0.00524 -0.00504 0.01144 D42 -3.13441 -0.00032 -0.00201 0.00377 0.00176 -3.13265 D43 -0.01511 0.00024 0.00222 -0.00307 -0.00086 -0.01597 D44 3.13775 0.00057 0.00490 -0.01399 -0.00910 3.12865 D45 0.01586 -0.00027 -0.00290 0.01380 0.01090 0.02675 D46 3.13903 0.00007 -0.00178 0.01115 0.00936 -3.13480 D47 -0.00374 -0.00011 -0.00137 -0.01263 -0.01400 -0.01773 D48 3.11884 -0.00023 0.00119 -0.03097 -0.02978 3.08906 D49 -3.12627 -0.00043 -0.00252 -0.00990 -0.01242 -3.13870 D50 -0.00369 -0.00055 0.00004 -0.02825 -0.02821 -0.03190 D51 3.01237 -0.00181 0.00590 -0.10972 -0.10381 2.90856 D52 -0.14734 -0.00150 0.00700 -0.11235 -0.10534 -0.25269 D53 -3.07508 -0.00242 -0.00199 -0.07879 -0.08073 3.12738 D54 0.00933 -0.00026 0.01450 -0.07629 -0.06183 -0.05251 D55 -0.09543 0.00114 0.00406 0.04570 0.05011 -0.04531 D56 -2.98357 0.00141 0.01400 -0.07430 -0.06061 -3.04418 D57 3.09708 -0.00077 -0.01061 0.04379 0.03349 3.13057 D58 0.20894 -0.00050 -0.00067 -0.07621 -0.07723 0.13171 D59 2.70558 -0.00001 0.00553 -0.06914 -0.06351 2.64207 D60 0.61217 0.00010 0.00653 -0.07712 -0.07051 0.54167 D61 -1.48233 -0.00020 0.00644 -0.07734 -0.07080 -1.55313 D62 -0.68303 0.00004 -0.00429 0.04988 0.04550 -0.63753 D63 -2.77644 0.00015 -0.00330 0.04189 0.03850 -2.73794 D64 1.41225 -0.00015 -0.00338 0.04168 0.03820 1.45045 D65 -2.52509 0.00048 -0.01370 0.16101 0.14724 -2.37786 D66 1.65933 0.00046 -0.01381 0.16168 0.14780 1.80714 D67 -0.45183 0.00055 -0.01425 0.16829 0.15397 -0.29786 D68 0.86537 0.00014 -0.00368 0.04109 0.03746 0.90284 D69 -1.23338 0.00012 -0.00379 0.04175 0.03803 -1.19535 D70 2.93863 0.00021 -0.00423 0.04837 0.04420 2.98284 Item Value Threshold Converged? Maximum Force 0.007631 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.458102 0.001800 NO RMS Displacement 0.108028 0.001200 NO Predicted change in Energy=-5.567324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.097072 -5.053067 1.717545 2 6 0 7.074273 -5.954473 2.941841 3 8 0 7.008480 -5.789681 0.529240 4 6 0 4.467516 -1.029964 1.024283 5 6 0 4.727114 -2.384443 1.391228 6 6 0 3.976786 -3.497954 1.848501 7 7 0 4.739514 -4.520523 2.035664 8 7 0 6.001829 -4.122796 1.728833 9 6 0 6.025281 -2.846300 1.329700 10 7 0 7.129618 -2.166013 0.947822 11 6 0 6.909158 -0.948444 0.588678 12 7 0 5.654327 -0.391967 0.627917 13 1 0 7.990440 -4.443606 1.709431 14 1 0 7.934300 -6.618157 2.918075 15 1 0 7.124036 -5.367087 3.851612 16 1 0 6.171451 -6.548708 2.952990 17 1 0 7.736276 -6.395016 0.479872 18 7 0 7.987511 -0.210538 0.183329 19 1 0 2.924101 -3.557063 2.033601 20 1 0 5.509342 0.562251 0.389282 21 8 0 3.440227 -0.418647 1.011119 22 6 0 7.876987 0.904179 -0.421515 23 7 0 8.931204 1.620743 -0.797050 24 1 0 6.935786 1.351924 -0.713897 25 6 0 10.276799 1.175768 -0.475732 26 6 0 8.775238 2.936614 -1.374604 27 1 0 10.962877 1.541262 -1.229459 28 1 0 10.305930 0.098973 -0.447840 29 1 0 10.588801 1.557678 0.491430 30 1 0 9.431852 3.042907 -2.229403 31 1 0 9.014948 3.718208 -0.659206 32 1 0 7.756923 3.079940 -1.710287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520510 0.000000 3 O 1.400899 2.419117 0.000000 4 C 4.855980 5.892623 5.418161 0.000000 5 C 3.583957 4.545182 4.188473 1.427113 0.000000 6 C 3.488799 4.101745 4.022889 2.647853 1.418449 7 N 2.437803 2.885909 3.004710 3.644293 2.231208 8 N 1.437042 2.444702 2.287111 3.523651 2.181914 9 C 2.483744 3.655151 3.204826 2.412258 1.379252 10 N 2.988078 4.281542 3.649774 2.895383 2.452824 11 C 4.261172 5.533983 4.842621 2.481535 2.732673 12 N 4.999466 6.189666 5.565858 1.404517 2.326441 13 H 1.081488 2.154279 2.041816 4.953117 3.871783 14 H 2.142831 1.086594 2.692591 6.843459 5.526449 15 H 2.157215 1.084059 3.351133 5.819065 4.549164 16 H 2.149427 1.080891 2.674192 6.089321 4.676143 17 H 1.934229 2.587202 0.947922 6.305947 5.096109 18 N 5.157207 6.437094 5.674944 3.710664 4.100618 19 H 4.444278 4.878156 4.891813 3.128431 2.244668 20 H 5.984728 7.171629 6.527943 2.005936 3.209172 21 O 5.945537 6.897779 6.466269 1.195493 2.380108 22 C 6.377509 7.680991 6.816597 4.178006 4.901303 23 N 7.363897 8.649359 7.769833 5.501638 6.205196 24 H 6.852871 8.171110 7.249358 3.845390 4.823922 25 C 7.329359 8.530903 7.759468 6.392422 6.852710 26 C 8.729984 10.028779 9.104629 6.328102 7.235384 27 H 8.192341 9.418441 8.513107 7.340318 7.820735 28 H 6.444314 7.653611 6.819392 6.126070 6.377517 29 H 7.576113 8.648054 8.173360 6.667080 7.121048 30 H 9.304537 10.642030 9.565430 7.198568 8.043610 31 H 9.287759 10.502120 9.789703 6.786635 7.735125 32 H 8.850494 10.184740 9.178552 5.932064 6.975573 6 7 8 9 10 6 C 0.000000 7 N 1.289353 0.000000 8 N 2.122628 1.358591 0.000000 9 C 2.211367 2.225895 1.337648 0.000000 10 N 3.539158 3.526997 2.389746 1.352102 0.000000 11 C 4.084846 4.422768 3.492809 2.220858 1.288434 12 N 3.735120 4.456861 3.905363 2.579507 2.329391 13 H 4.125896 3.268160 2.014416 2.560748 2.551174 14 H 5.151852 3.922420 3.372768 4.515993 4.934672 15 H 4.172685 3.114528 2.704404 3.731176 4.321909 16 H 3.917085 2.646784 2.722568 4.045277 4.913938 17 H 4.939624 3.861968 3.119486 4.030273 4.297846 18 N 5.446633 5.705839 4.651589 3.480194 2.268108 19 H 1.070467 2.055233 3.144096 3.258524 4.560735 20 H 4.578571 5.397944 4.897612 3.573345 3.221907 21 O 3.235929 4.423033 4.560443 3.560547 4.082756 22 C 6.304230 6.731185 5.780198 4.534496 3.443795 23 N 7.599096 7.956739 6.924563 5.737763 4.542006 24 H 6.232406 6.846118 6.067270 4.757141 3.895480 25 C 8.181436 8.331648 7.156134 6.124705 4.806116 26 C 8.649694 9.139250 8.195022 6.951087 5.842819 27 H 9.147295 9.280975 8.089811 7.083773 5.760062 28 H 7.633422 7.648041 6.409878 5.491651 4.143308 29 H 8.433256 8.575742 7.405354 6.397142 5.102952 30 H 9.442982 9.869869 8.875810 7.678196 6.521342 31 H 9.151212 9.665317 8.732868 7.482421 6.384440 32 H 8.379922 8.994662 8.172350 6.881890 5.914312 11 12 13 14 15 11 C 0.000000 12 N 1.373247 0.000000 13 H 3.826410 4.800299 0.000000 14 H 6.214712 7.014880 2.488503 0.000000 15 H 5.497028 6.107706 2.488456 1.758748 0.000000 16 H 6.123491 6.601427 3.047395 1.764562 1.763850 17 H 5.510092 6.355551 2.320435 2.456387 3.577723 18 N 1.368085 2.382083 4.499761 6.967011 6.386852 19 H 4.977286 4.409979 5.153526 5.937565 4.921464 20 H 2.069165 0.994233 5.740840 7.989585 7.053511 21 O 3.534490 2.247175 6.114930 7.890950 6.791606 22 C 2.321506 2.778762 5.757829 8.230533 7.625964 23 N 3.551005 4.101153 6.629013 9.092604 8.585202 24 H 2.643691 2.546323 6.369692 8.815353 8.125541 25 C 4.121437 5.004305 6.448234 8.817623 8.454275 26 C 4.736074 4.982933 8.037090 10.508468 9.949434 27 H 5.092827 5.947093 7.300074 9.641080 9.395704 28 H 3.702636 4.799550 5.536274 7.878696 7.647715 29 H 4.453074 5.307426 6.652098 8.931923 8.440841 30 H 5.498767 5.850840 8.581372 11.048771 10.631687 31 H 5.269650 5.462966 8.560097 10.991141 10.318218 32 H 4.715063 4.684255 8.267571 10.747384 10.133485 16 17 18 19 20 16 H 0.000000 17 H 2.930633 0.000000 18 N 7.151327 6.196679 0.000000 19 H 4.510044 5.798714 6.345143 0.000000 20 H 7.587933 7.305547 2.604024 5.133810 0.000000 21 O 6.986279 7.379380 4.626698 3.340885 2.372779 22 C 8.357132 7.355987 1.273046 7.103615 2.525876 23 N 9.403136 8.204315 2.281511 8.420662 3.773186 24 H 8.743584 7.879147 2.086248 6.909451 1.968586 25 C 9.395612 8.042649 2.756274 9.097175 4.883983 26 C 10.746120 9.570676 3.598921 9.381871 4.406242 27 H 10.290687 8.735976 3.730627 10.062921 5.772332 28 H 8.535293 7.045259 2.422652 8.603229 4.891079 29 H 9.554357 8.448809 3.160415 9.342723 5.177085 30 H 11.379213 9.964414 4.300268 10.202138 5.328907 31 H 11.249133 10.257184 4.147354 9.863022 4.832046 32 H 10.815300 9.724815 3.803446 9.023451 3.974741 21 22 23 24 25 21 O 0.000000 22 C 4.846354 0.000000 23 N 6.130205 1.328859 0.000000 24 H 4.281300 1.082508 2.015160 0.000000 25 C 7.175764 2.415739 1.453228 3.354119 0.000000 26 C 6.738827 2.417855 1.445478 2.516219 2.482586 27 H 8.090221 3.252901 2.078698 4.064371 1.082771 28 H 7.038066 2.559065 2.080290 3.605350 1.077550 29 H 7.434920 2.935040 2.100425 3.852228 1.085635 30 H 7.640870 3.203158 2.079623 3.374392 2.697315 31 H 7.140103 3.044703 2.103657 3.150430 2.844281 32 H 6.187085 2.531656 2.083793 2.157104 3.391131 26 27 28 29 30 26 C 0.000000 27 H 2.598814 0.000000 28 H 3.354715 1.767117 0.000000 29 H 2.944920 1.761153 1.757858 0.000000 30 H 1.083107 2.366192 3.550314 3.308681 0.000000 31 H 1.086345 2.976358 3.848399 2.910132 1.759363 32 H 1.081754 3.588435 4.120361 3.896712 1.753921 31 32 31 H 0.000000 32 H 1.759200 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967775 -1.695169 0.003117 2 6 0 4.173261 -1.983131 -0.877698 3 8 0 3.227383 -1.985291 1.348833 4 6 0 0.247857 2.327512 -0.021796 5 6 0 1.443550 1.548431 -0.020127 6 6 0 2.840540 1.791278 0.017850 7 7 0 3.500329 0.683743 -0.003958 8 7 0 2.580055 -0.313420 -0.071269 9 6 0 1.334583 0.174531 -0.073625 10 7 0 0.204234 -0.565772 -0.123031 11 6 0 -0.885485 0.121268 -0.099512 12 7 0 -0.881896 1.493967 -0.060907 13 1 0 2.105727 -2.253195 -0.336138 14 1 0 4.415051 -3.041159 -0.824790 15 1 0 3.961077 -1.734870 -1.911394 16 1 0 5.026771 -1.410025 -0.543936 17 1 0 3.459591 -2.900398 1.433776 18 7 0 -2.063808 -0.572754 -0.138789 19 1 0 3.348879 2.732362 0.060880 20 1 0 -1.731606 2.009491 -0.087895 21 8 0 0.101074 3.513613 0.006865 22 6 0 -3.190435 -0.041570 0.124272 23 7 0 -4.331107 -0.720944 0.067833 24 1 0 -3.324409 0.983266 0.446119 25 6 0 -4.340883 -2.110184 -0.358534 26 6 0 -5.604641 -0.063383 0.255267 27 1 0 -5.171270 -2.621783 0.111697 28 1 0 -3.414608 -2.582897 -0.076272 29 1 0 -4.454467 -2.182334 -1.435797 30 1 0 -6.235428 -0.661482 0.901414 31 1 0 -6.121943 0.082691 -0.688770 32 1 0 -5.462394 0.902529 0.721069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7258601 0.2217392 0.1760729 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.7664738990 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001310 0.000528 0.001115 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.242845726 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364571 -0.000784895 0.000112928 2 6 0.000071903 0.000345747 -0.000397771 3 8 0.000025384 0.000125701 0.000409074 4 6 0.003057856 -0.002617609 -0.000628836 5 6 0.001467884 -0.001455638 0.001419558 6 6 0.000165514 0.000330972 -0.000722729 7 7 0.000077872 -0.000593429 0.000232291 8 7 -0.000291968 0.000475932 0.000965191 9 6 -0.002230701 -0.000789268 -0.000973277 10 7 0.000902601 0.000639549 -0.001782354 11 6 -0.001722452 -0.002791440 0.000349740 12 7 0.001463625 -0.000011746 -0.000337059 13 1 0.000039687 -0.000215795 -0.000003963 14 1 -0.000097600 -0.000067901 0.000139877 15 1 0.000026765 -0.000074759 -0.000207508 16 1 0.000072395 -0.000040440 0.000020383 17 1 -0.000226745 0.000381187 0.000119420 18 7 0.000807798 0.002198122 0.003330538 19 1 -0.000010063 -0.000316970 0.000151812 20 1 0.000997373 0.000715788 0.000779723 21 8 -0.005997032 0.003889098 0.000160269 22 6 -0.002365662 -0.002155702 -0.001606337 23 7 0.003420235 0.000651977 -0.002357435 24 1 0.000416088 -0.000461019 0.000149538 25 6 0.000567885 0.000909034 0.001843961 26 6 0.000268321 0.001780724 -0.000631083 27 1 -0.001087108 -0.000013613 -0.000488672 28 1 -0.000327782 0.000296805 -0.000222202 29 1 0.000217974 -0.000125410 0.000133503 30 1 -0.000411337 0.000074215 -0.000238629 31 1 0.000370923 -0.000356556 0.000153026 32 1 -0.000034206 0.000057340 0.000127023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005997032 RMS 0.001299774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007140187 RMS 0.000954657 Search for a local minimum. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -8.27D-04 DEPred=-5.57D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.4000D+00 1.1455D+00 Trust test= 1.49D+00 RLast= 3.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00230 0.00803 0.01017 0.01065 Eigenvalues --- 0.01176 0.01230 0.01342 0.01453 0.01591 Eigenvalues --- 0.01804 0.01831 0.01976 0.02037 0.02124 Eigenvalues --- 0.02324 0.02609 0.02650 0.03308 0.05086 Eigenvalues --- 0.05215 0.05514 0.05625 0.05667 0.06353 Eigenvalues --- 0.07314 0.07408 0.07520 0.07752 0.08480 Eigenvalues --- 0.15049 0.15890 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16026 Eigenvalues --- 0.16047 0.16102 0.16952 0.17885 0.19951 Eigenvalues --- 0.22181 0.23129 0.23664 0.24392 0.24570 Eigenvalues --- 0.24652 0.24876 0.24924 0.24991 0.25044 Eigenvalues --- 0.25750 0.27578 0.30140 0.33412 0.33496 Eigenvalues --- 0.33656 0.33678 0.33880 0.33932 0.33985 Eigenvalues --- 0.33996 0.34067 0.34108 0.34340 0.35852 Eigenvalues --- 0.36783 0.36895 0.37688 0.38455 0.38679 Eigenvalues --- 0.40029 0.41596 0.43689 0.44693 0.47051 Eigenvalues --- 0.47343 0.48014 0.48844 0.50732 0.57678 Eigenvalues --- 0.58779 0.69161 0.70196 0.72309 1.01430 RFO step: Lambda=-1.57078178D-03 EMin= 4.05939346D-04 Quartic linear search produced a step of 1.05175. Iteration 1 RMS(Cart)= 0.21735378 RMS(Int)= 0.02867043 Iteration 2 RMS(Cart)= 0.12322051 RMS(Int)= 0.00489039 Iteration 3 RMS(Cart)= 0.00927741 RMS(Int)= 0.00120002 Iteration 4 RMS(Cart)= 0.00005050 RMS(Int)= 0.00119978 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00119978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87335 -0.00046 0.00093 -0.00091 0.00002 2.87337 R2 2.64731 -0.00070 0.00311 0.00274 0.00585 2.65317 R3 2.71562 0.00042 -0.00358 -0.00382 -0.00740 2.70822 R4 2.04372 -0.00009 -0.00002 -0.00107 -0.00109 2.04263 R5 2.05336 -0.00004 -0.00002 -0.00074 -0.00076 2.05261 R6 2.04857 -0.00021 0.00026 -0.00064 -0.00038 2.04820 R7 2.04259 -0.00004 -0.00007 -0.00080 -0.00086 2.04172 R8 1.79131 -0.00042 -0.00042 -0.00329 -0.00371 1.78760 R9 2.69685 0.00215 -0.00296 0.00045 -0.00251 2.69435 R10 2.65415 0.00197 -0.00429 -0.00515 -0.00933 2.64482 R11 2.25915 0.00714 0.00087 0.00209 0.00296 2.26212 R12 2.68048 0.00019 -0.00003 0.00001 -0.00003 2.68045 R13 2.60641 -0.00032 -0.00006 0.00124 0.00107 2.60748 R14 2.43652 0.00018 -0.00070 -0.00059 -0.00129 2.43524 R15 2.02289 0.00005 -0.00002 0.00016 0.00014 2.02303 R16 2.56737 -0.00021 0.00156 0.00092 0.00249 2.56985 R17 2.52779 0.00043 0.00110 0.00117 0.00228 2.53006 R18 2.55510 0.00183 -0.00381 -0.00275 -0.00668 2.54843 R19 2.43479 -0.00030 0.00147 0.00057 0.00205 2.43683 R20 2.59506 -0.00043 0.00473 0.00204 0.00688 2.60194 R21 2.58531 0.00294 -0.00986 -0.01023 -0.02009 2.56521 R22 1.87883 0.00035 -0.00035 0.00109 0.00074 1.87957 R23 2.40571 0.00198 0.00465 -0.00352 0.00113 2.40684 R24 2.51118 0.00461 -0.00001 0.00728 0.00727 2.51845 R25 2.04564 -0.00059 0.00060 -0.00015 0.00044 2.04609 R26 2.74620 -0.00063 0.00492 0.00790 0.01283 2.75903 R27 2.73156 0.00163 -0.00105 0.00523 0.00418 2.73574 R28 2.04614 -0.00035 0.00122 0.00040 0.00162 2.04776 R29 2.03627 -0.00031 -0.00131 -0.00319 -0.00450 2.03178 R30 2.05155 0.00014 -0.00090 -0.00137 -0.00227 2.04928 R31 2.04678 -0.00005 0.00179 0.00157 0.00335 2.05013 R32 2.05289 -0.00007 -0.00075 -0.00156 -0.00230 2.05059 R33 2.04422 0.00000 -0.00091 -0.00166 -0.00257 2.04165 A1 1.95016 0.00011 -0.00221 -0.00177 -0.00399 1.94617 A2 1.94552 0.00011 0.00166 0.00318 0.00483 1.95035 A3 1.93105 -0.00010 0.00075 0.00125 0.00199 1.93304 A4 1.87429 -0.00027 0.00083 -0.00017 0.00067 1.87495 A5 1.92005 0.00001 -0.00160 -0.00248 -0.00408 1.91596 A6 1.83882 0.00014 0.00072 0.00003 0.00073 1.83956 A7 1.90987 0.00026 -0.00159 -0.00073 -0.00232 1.90755 A8 1.93246 -0.00013 0.00116 0.00162 0.00278 1.93523 A9 1.92490 0.00005 -0.00087 -0.00128 -0.00215 1.92275 A10 1.88912 -0.00007 0.00080 0.00043 0.00123 1.89035 A11 1.90237 -0.00014 0.00107 0.00070 0.00176 1.90413 A12 1.90453 0.00002 -0.00052 -0.00071 -0.00123 1.90330 A13 1.90859 -0.00028 -0.00141 -0.00381 -0.00522 1.90337 A14 1.92835 -0.00092 0.00091 -0.00277 -0.00176 1.92659 A15 2.27112 0.00067 -0.00268 -0.00020 -0.00304 2.26808 A16 2.08371 0.00025 0.00198 0.00295 0.00477 2.08848 A17 2.39166 0.00008 -0.00104 0.00030 -0.00070 2.39096 A18 2.06867 0.00008 0.00070 0.00120 0.00186 2.07053 A19 1.82285 -0.00016 0.00033 -0.00153 -0.00121 1.82164 A20 1.93528 0.00028 0.00024 0.00192 0.00212 1.93740 A21 2.23862 0.00021 -0.00268 -0.00185 -0.00453 2.23410 A22 2.10928 -0.00049 0.00245 -0.00006 0.00239 2.11168 A23 1.85947 -0.00030 0.00030 -0.00055 -0.00027 1.85920 A24 2.11812 -0.00040 0.00284 0.00095 0.00375 2.12187 A25 2.21686 0.00025 -0.00243 -0.00169 -0.00416 2.21270 A26 1.94233 0.00014 -0.00078 -0.00062 -0.00145 1.94088 A27 1.86475 0.00004 0.00005 0.00073 0.00081 1.86556 A28 2.23047 0.00011 0.00001 0.00110 0.00096 2.23143 A29 2.18796 -0.00015 -0.00002 -0.00183 -0.00178 2.18618 A30 1.99812 -0.00005 0.00065 -0.00277 -0.00221 1.99591 A31 2.13096 0.00024 -0.00208 0.00040 -0.00158 2.12938 A32 2.04589 0.00133 0.00170 0.00978 0.01136 2.05725 A33 2.10616 -0.00157 0.00035 -0.01048 -0.01025 2.09590 A34 2.20946 0.00055 -0.00039 0.00233 0.00143 2.21089 A35 1.96111 0.00056 0.00002 0.00391 0.00302 1.96413 A36 2.11217 -0.00112 0.00003 -0.00781 -0.00866 2.10351 A37 2.14674 -0.00074 0.00296 -0.00461 -0.00166 2.14509 A38 2.13834 0.00231 0.00301 0.01272 0.01562 2.15396 A39 2.17243 -0.00138 -0.00627 -0.01496 -0.02134 2.15109 A40 1.97186 -0.00094 0.00396 0.00101 0.00486 1.97672 A41 2.10246 0.00062 0.01114 0.01383 0.01662 2.11909 A42 2.11554 0.00020 0.01164 0.00851 0.01184 2.12738 A43 2.05669 -0.00085 -0.00309 -0.01088 -0.02208 2.03460 A44 1.90649 -0.00160 0.00418 -0.00351 0.00061 1.90710 A45 1.91425 -0.00043 0.00313 0.00222 0.00534 1.91959 A46 1.93410 0.00085 -0.00903 -0.00713 -0.01618 1.91792 A47 1.91581 0.00049 0.00237 0.00246 0.00479 1.92060 A48 1.89578 0.00060 -0.00384 -0.00043 -0.00434 1.89144 A49 1.89727 0.00012 0.00321 0.00647 0.00971 1.90698 A50 1.91693 0.00045 0.00591 0.00947 0.01536 1.93229 A51 1.94768 -0.00068 -0.00512 -0.01026 -0.01539 1.93230 A52 1.92429 0.00005 0.00034 0.00080 0.00104 1.92533 A53 1.89162 0.00012 -0.00100 -0.00044 -0.00138 1.89024 A54 1.88891 -0.00021 0.00262 0.00225 0.00476 1.89367 A55 1.89309 0.00026 -0.00261 -0.00161 -0.00430 1.88879 D1 1.08006 0.00007 0.00277 -0.00058 0.00220 1.08226 D2 -3.12224 0.00007 0.00347 0.00048 0.00395 -3.11829 D3 -1.01249 0.00006 0.00300 -0.00019 0.00281 -1.00969 D4 -3.10582 -0.00012 0.00346 0.00017 0.00363 -3.10219 D5 -1.02494 -0.00012 0.00416 0.00123 0.00538 -1.01956 D6 1.08481 -0.00014 0.00369 0.00056 0.00424 1.08905 D7 -1.06573 0.00006 0.00586 0.00297 0.00883 -1.05690 D8 1.01515 0.00006 0.00655 0.00403 0.01059 1.02574 D9 3.12490 0.00004 0.00608 0.00336 0.00944 3.13435 D10 -1.03443 -0.00002 -0.00025 -0.00297 -0.00323 -1.03766 D11 3.11019 -0.00005 -0.00149 -0.00570 -0.00719 3.10300 D12 1.11761 -0.00007 -0.00197 -0.00439 -0.00635 1.11126 D13 -0.78914 -0.00005 0.02568 0.02078 0.04645 -0.74269 D14 2.47914 0.00006 0.02976 0.03545 0.06521 2.54436 D15 1.35230 -0.00003 0.02452 0.02044 0.04496 1.39726 D16 -1.66261 0.00008 0.02861 0.03511 0.06373 -1.59888 D17 -2.88450 -0.00008 0.02343 0.01753 0.04095 -2.84356 D18 0.38378 0.00003 0.02751 0.03219 0.05971 0.44349 D19 -3.13285 -0.00019 0.00266 0.01423 0.01690 -3.11595 D20 0.01550 -0.00027 0.00490 0.01868 0.02363 0.03914 D21 0.00569 0.00032 0.02323 0.00509 0.02830 0.03399 D22 -3.12914 0.00024 0.02547 0.00954 0.03503 -3.09411 D23 -0.00519 0.00021 0.00533 -0.01016 -0.00483 -0.01001 D24 -3.11453 0.00070 0.02072 0.04610 0.06701 -3.04752 D25 3.13909 -0.00024 -0.01265 -0.00213 -0.01487 3.12422 D26 0.02974 0.00025 0.00274 0.05413 0.05696 0.08671 D27 -3.14030 0.00026 0.00526 0.01090 0.01619 -3.12411 D28 0.00305 -0.00002 0.00172 0.00679 0.00854 0.01159 D29 -0.00484 0.00033 0.00323 0.00687 0.01010 0.00526 D30 3.13851 0.00005 -0.00031 0.00275 0.00245 3.14096 D31 3.13275 -0.00033 -0.00026 -0.01189 -0.01218 3.12058 D32 -0.00626 0.00013 -0.00764 -0.01277 -0.02044 -0.02670 D33 -0.00408 -0.00038 0.00132 -0.00876 -0.00744 -0.01152 D34 3.14009 0.00007 -0.00606 -0.00964 -0.01570 3.12440 D35 0.01156 -0.00014 -0.00634 -0.00210 -0.00844 0.00313 D36 -3.13164 0.00012 -0.00312 0.00166 -0.00141 -3.13305 D37 -3.04761 -0.00003 0.01099 0.00888 0.01992 -3.02769 D38 -0.01450 -0.00011 0.00734 -0.00377 0.00356 -0.01095 D39 3.03698 0.00019 -0.00880 -0.00520 -0.01396 3.02302 D40 -0.10711 -0.00025 -0.00165 -0.00435 -0.00597 -0.11308 D41 0.01144 0.00033 -0.00530 0.00812 0.00283 0.01427 D42 -3.13265 -0.00012 0.00185 0.00898 0.01082 -3.12183 D43 -0.01597 0.00012 -0.00090 -0.00571 -0.00671 -0.02268 D44 3.12865 0.00065 -0.00957 -0.00675 -0.01639 3.11226 D45 0.02675 -0.00019 0.01146 0.01566 0.02715 0.05390 D46 -3.13480 -0.00028 0.00985 -0.00130 0.00849 -3.12631 D47 -0.01773 0.00003 -0.01472 -0.00802 -0.02277 -0.04051 D48 3.08906 -0.00047 -0.03133 -0.06851 -0.09960 2.98946 D49 -3.13870 0.00009 -0.01307 0.00928 -0.00395 3.14054 D50 -0.03190 -0.00041 -0.02967 -0.05121 -0.08078 -0.11268 D51 2.90856 -0.00267 -0.10918 -0.22247 -0.33166 2.57691 D52 -0.25269 -0.00273 -0.11080 -0.23905 -0.34985 -0.60253 D53 3.12738 -0.00014 -0.08490 -0.07724 -0.16222 2.96516 D54 -0.05251 -0.00019 -0.06504 -0.11985 -0.18481 -0.23732 D55 -0.04531 -0.00025 0.05271 0.01027 0.06480 0.01949 D56 -3.04418 0.00008 -0.06375 -0.08458 -0.15022 3.08879 D57 3.13057 -0.00019 0.03523 0.04880 0.08592 -3.06669 D58 0.13171 0.00014 -0.08123 -0.04606 -0.12910 0.00261 D59 2.64207 -0.00025 -0.06680 -0.06520 -0.13141 2.51066 D60 0.54167 0.00040 -0.07416 -0.06741 -0.14099 0.40068 D61 -1.55313 0.00000 -0.07447 -0.07237 -0.14620 -1.69933 D62 -0.63753 -0.00049 0.04785 0.02799 0.07523 -0.56231 D63 -2.73794 0.00016 0.04049 0.02579 0.06565 -2.67229 D64 1.45045 -0.00024 0.04018 0.02082 0.06044 1.51089 D65 -2.37786 0.00016 0.15486 0.15941 0.31334 -2.06452 D66 1.80714 0.00014 0.15545 0.16029 0.31493 2.12207 D67 -0.29786 0.00022 0.16194 0.16858 0.32967 0.03181 D68 0.90284 0.00037 0.03940 0.06505 0.10526 1.00809 D69 -1.19535 0.00035 0.04000 0.06593 0.10685 -1.08850 D70 2.98284 0.00043 0.04649 0.07423 0.12159 3.10443 Item Value Threshold Converged? Maximum Force 0.007140 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 1.290788 0.001800 NO RMS Displacement 0.325968 0.001200 NO Predicted change in Energy=-1.821178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.063056 -5.066440 1.624243 2 6 0 7.016174 -6.100553 2.737973 3 8 0 6.956213 -5.666783 0.359577 4 6 0 4.532198 -0.941595 1.279414 5 6 0 4.762806 -2.324004 1.541396 6 6 0 3.993207 -3.446385 1.941310 7 7 0 4.731419 -4.496828 2.052160 8 7 0 5.998168 -4.114192 1.738660 9 6 0 6.046044 -2.815546 1.416558 10 7 0 7.154987 -2.147499 1.038936 11 6 0 6.954672 -0.908345 0.743598 12 7 0 5.717654 -0.317884 0.873832 13 1 0 7.973663 -4.486551 1.678061 14 1 0 7.860727 -6.775994 2.636366 15 1 0 7.075897 -5.624544 3.709879 16 1 0 6.099505 -6.669459 2.679648 17 1 0 7.670287 -6.276720 0.245933 18 7 0 8.020377 -0.172723 0.336402 19 1 0 2.943093 -3.486599 2.145508 20 1 0 5.613172 0.665212 0.764807 21 8 0 3.525182 -0.300276 1.366497 22 6 0 7.923531 0.778730 -0.504743 23 7 0 8.914573 1.630377 -0.766743 24 1 0 7.046030 0.942283 -1.117583 25 6 0 10.213106 1.512254 -0.109850 26 6 0 8.790706 2.660826 -1.776016 27 1 0 10.994250 1.782439 -0.810608 28 1 0 10.360032 0.504617 0.235216 29 1 0 10.262245 2.190431 0.734932 30 1 0 9.526265 2.519591 -2.560856 31 1 0 8.940595 3.643739 -1.341374 32 1 0 7.806168 2.634421 -2.220129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520520 0.000000 3 O 1.403997 2.418371 0.000000 4 C 4.851649 5.908669 5.389745 0.000000 5 C 3.580359 4.557608 4.169161 1.425787 0.000000 6 C 3.485554 4.100927 4.026344 2.646241 1.418434 7 N 2.438053 2.874435 3.030402 3.643694 2.232270 8 N 1.433127 2.445525 2.286976 3.524961 2.183989 9 C 2.478704 3.671316 3.174140 2.412930 1.379819 10 N 2.978465 4.304954 3.589763 2.896732 2.450745 11 C 4.251710 5.562404 4.773909 2.481247 2.728524 12 N 4.992195 6.212925 5.514454 1.399578 2.319891 13 H 1.080913 2.155273 2.041213 4.956744 3.873615 14 H 2.140851 1.086193 2.689286 6.852783 5.533199 15 H 2.159056 1.083860 3.352705 5.857267 4.576710 16 H 2.147552 1.080434 2.668714 6.101273 4.686722 17 H 1.932161 2.582473 0.945960 6.275288 5.075001 18 N 5.150094 6.474190 5.596220 3.694297 4.085558 19 H 4.443165 4.875834 4.903864 3.122886 2.242305 20 H 5.974331 7.185914 6.485532 2.003785 3.203377 21 O 5.941321 6.907327 6.448663 1.197060 2.378607 22 C 6.280049 7.659180 6.574754 4.200462 4.878916 23 N 7.347945 8.697944 7.638869 5.477866 6.180761 24 H 6.604745 8.029180 6.772726 3.951449 4.790815 25 C 7.497274 8.734145 7.897233 6.342252 6.866532 26 C 8.617261 10.014331 8.790631 6.359873 7.216490 27 H 8.263772 9.516253 8.553711 7.317559 7.824685 28 H 6.620886 7.814951 7.048945 6.094714 6.405946 29 H 7.980468 9.126312 8.532676 6.552823 7.160610 30 H 9.007237 10.425211 9.063709 7.188059 7.935958 31 H 9.390807 10.737583 9.670410 6.879520 7.834426 32 H 8.639137 10.075050 8.734260 5.979430 6.927994 6 7 8 9 10 6 C 0.000000 7 N 1.288672 0.000000 8 N 2.122947 1.359907 0.000000 9 C 2.210761 2.226867 1.338852 0.000000 10 N 3.535284 3.524152 2.386571 1.348569 0.000000 11 C 4.080004 4.419547 3.490344 2.217181 1.289517 12 N 3.728370 4.452492 3.903661 2.576957 2.332526 13 H 4.122532 3.263771 2.011194 2.564441 2.559272 14 H 5.150447 3.915158 3.370488 4.523953 4.947000 15 H 4.168356 3.084858 2.707095 3.769667 4.385206 16 H 3.920439 2.643052 2.724907 4.055971 4.924845 17 H 4.940245 3.881677 3.114601 3.998531 4.236136 18 N 5.432374 5.697276 4.646593 3.471201 2.267641 19 H 1.070539 2.056061 3.145296 3.257298 4.556066 20 H 4.573147 5.392719 4.892782 3.567609 3.219268 21 O 3.232252 4.419976 4.560715 3.561437 4.085953 22 C 6.267553 6.675241 5.716692 4.487223 3.396531 23 N 7.571454 7.936475 6.912491 5.723765 4.541913 24 H 6.159299 6.707355 5.901193 4.641456 3.769509 25 C 8.214774 8.416189 7.269084 6.198724 4.905670 26 C 8.610026 9.075503 8.127244 6.907702 5.806852 27 H 9.161237 9.319210 8.138172 7.112416 5.796996 28 H 7.684897 7.745775 6.528369 5.570417 4.236981 29 H 8.516448 8.777503 7.677115 6.580332 5.344634 30 H 9.299307 9.669571 8.656811 7.509690 6.353204 31 H 9.247839 9.772516 8.850422 7.596511 6.510969 32 H 8.296533 8.863478 8.030234 6.784222 5.823427 11 12 13 14 15 11 C 0.000000 12 N 1.376887 0.000000 13 H 3.836030 4.807717 0.000000 14 H 6.231597 7.028973 2.484482 0.000000 15 H 5.572795 6.168357 2.495856 1.759041 0.000000 16 H 6.137592 6.614324 3.046429 1.764972 1.762545 17 H 5.438679 6.301964 2.312516 2.449431 3.574571 18 N 1.357452 2.369058 4.517892 6.994176 6.480335 19 H 4.970463 4.399557 5.150247 5.936681 4.908985 20 H 2.067886 0.994626 5.739914 7.995359 7.097467 21 O 3.538241 2.247212 6.116449 7.895849 6.815191 22 C 2.311551 2.822928 5.700029 8.181953 7.712550 23 N 3.545061 4.087481 6.654261 9.130104 8.720937 24 H 2.626246 2.705243 6.176436 8.621349 8.150368 25 C 4.147900 4.952386 6.648112 9.042701 8.681376 26 C 4.739036 5.033692 7.980177 10.458850 10.083798 27 H 5.096476 5.923779 7.390376 9.744093 9.521118 28 H 3.721746 4.757732 5.717371 8.063457 7.773380 29 H 4.532387 5.192711 7.121039 9.475205 8.948573 30 H 5.411401 5.861217 8.334568 10.779287 10.566615 31 H 5.386323 5.566771 8.726601 11.205327 10.718830 32 H 4.696799 4.759264 8.119864 10.589826 10.193566 16 17 18 19 20 16 H 0.000000 17 H 2.923110 0.000000 18 N 7.168551 6.114697 0.000000 19 H 4.514293 5.808573 6.327199 0.000000 20 H 7.596086 7.258882 2.584628 5.125738 0.000000 21 O 6.994139 7.359038 4.613474 3.331416 2.377793 22 C 8.303188 7.099790 1.273643 7.072596 2.638636 23 N 9.417510 8.068206 2.295144 8.385894 3.765161 24 H 8.558825 7.373118 2.075250 6.862714 2.381857 25 C 9.573058 8.201257 2.801134 9.106496 4.758351 26 C 10.684088 9.231649 3.617281 9.346858 4.531554 27 H 10.371836 8.781517 3.739279 10.065908 5.717178 28 H 8.694522 7.295298 2.437830 8.636551 4.779010 29 H 9.980379 8.868484 3.281661 9.369545 4.892961 30 H 11.119542 9.417951 4.232063 10.077814 5.459950 31 H 11.428143 10.126635 4.269323 9.948371 4.937547 32 H 10.652826 9.247073 3.802867 8.954059 4.194861 21 22 23 24 25 21 O 0.000000 22 C 4.900129 0.000000 23 N 6.109310 1.332708 0.000000 24 H 4.484527 1.082743 2.021885 0.000000 25 C 7.084716 2.436422 1.460017 3.372057 0.000000 26 C 6.809498 2.431135 1.447689 2.535906 2.473571 27 H 8.053848 3.245042 2.085690 4.048276 1.083627 28 H 6.974441 2.561096 2.088207 3.606137 1.075169 29 H 7.210445 2.999880 2.094017 3.915831 1.084433 30 H 7.706410 3.134797 2.093731 3.274524 2.737501 31 H 7.225962 3.153196 2.093921 3.307163 2.771131 32 H 6.308976 2.529805 2.085425 2.157950 3.392034 26 27 28 29 30 26 C 0.000000 27 H 2.561091 0.000000 28 H 3.340221 1.768843 0.000000 29 H 2.948146 1.758120 1.761036 0.000000 30 H 1.084882 2.400363 3.545885 3.392968 0.000000 31 H 1.085126 2.821994 3.788736 2.858305 1.758936 32 H 1.080393 3.588383 4.133643 3.868053 1.757275 31 32 31 H 0.000000 32 H 1.754383 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953955 -1.707314 0.017843 2 6 0 4.239114 -1.990511 -0.743831 3 8 0 3.080785 -2.028318 1.378753 4 6 0 0.259025 2.325830 -0.080155 5 6 0 1.447939 1.540577 -0.027910 6 6 0 2.842432 1.775873 0.081538 7 7 0 3.500761 0.668231 0.061339 8 7 0 2.581395 -0.325905 -0.064387 9 6 0 1.337626 0.167591 -0.109383 10 7 0 0.211490 -0.567658 -0.208702 11 6 0 -0.877232 0.123338 -0.200705 12 7 0 -0.867749 1.499629 -0.161335 13 1 0 2.126012 -2.253915 -0.411237 14 1 0 4.462337 -3.052103 -0.688961 15 1 0 4.137616 -1.717441 -1.787805 16 1 0 5.058403 -1.434200 -0.311835 17 1 0 3.293477 -2.946381 1.460993 18 7 0 -2.054972 -0.547106 -0.278861 19 1 0 3.347615 2.715877 0.166607 20 1 0 -1.709710 2.014348 -0.285618 21 8 0 0.122259 3.515021 -0.071681 22 6 0 -3.121525 -0.140271 0.286042 23 7 0 -4.321089 -0.675753 0.061504 24 1 0 -3.135131 0.639208 1.037413 25 6 0 -4.492411 -1.804174 -0.848971 26 6 0 -5.502355 -0.229960 0.769800 27 1 0 -5.261248 -2.462440 -0.461901 28 1 0 -3.565341 -2.339396 -0.949309 29 1 0 -4.806810 -1.447402 -1.823580 30 1 0 -5.928805 -1.039674 1.352443 31 1 0 -6.256538 0.123236 0.074129 32 1 0 -5.254471 0.580726 1.439568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7227116 0.2210384 0.1778997 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.0115614535 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012289 0.000178 0.003454 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.243526364 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371321 -0.002579735 -0.001558047 2 6 -0.000222761 0.001135005 -0.000439266 3 8 -0.001336868 0.001842286 0.002198523 4 6 -0.001040943 -0.004026321 0.001440462 5 6 0.001708355 -0.003461334 0.000182853 6 6 -0.000120893 0.001194396 0.001323817 7 7 -0.000129977 -0.001459986 -0.001406826 8 7 -0.002459537 0.002745640 0.001884784 9 6 -0.003789627 -0.002442344 0.000231349 10 7 0.001917511 0.000651270 -0.003273919 11 6 -0.005888800 -0.010257998 0.000548265 12 7 0.007098204 0.003057843 -0.003425443 13 1 0.000573105 -0.000247208 0.000106535 14 1 -0.000008813 -0.000296605 0.000209234 15 1 0.000138653 0.000097856 -0.000192971 16 1 -0.000034001 -0.000375315 0.000089215 17 1 0.001429619 -0.001227491 -0.000623648 18 7 0.004437301 0.013892398 0.005358467 19 1 0.000030263 -0.000701093 0.000361233 20 1 0.003163289 0.002452192 -0.001338425 21 8 -0.003923252 0.003446481 -0.000232121 22 6 0.000238398 -0.001760861 -0.003378803 23 7 0.007304078 -0.003486592 -0.003384892 24 1 -0.002600844 0.001306694 0.003148341 25 6 -0.005569808 0.004347946 0.001021597 26 6 -0.001022339 0.000430404 0.000034033 27 1 -0.001241115 -0.001289390 -0.000488587 28 1 -0.000203169 -0.001675069 0.000320843 29 1 0.001243459 -0.000425832 0.001087764 30 1 -0.000395758 -0.000406436 0.000021072 31 1 0.000178142 -0.000452401 0.000511757 32 1 -0.000843194 -0.000028400 -0.000337197 ------------------------------------------------------------------- Cartesian Forces: Max 0.013892398 RMS 0.002874213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250273 RMS 0.002006187 Search for a local minimum. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.81D-04 DEPred=-1.82D-03 R= 3.74D-01 Trust test= 3.74D-01 RLast= 9.01D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00240 0.00804 0.01013 0.01091 Eigenvalues --- 0.01178 0.01241 0.01341 0.01541 0.01728 Eigenvalues --- 0.01815 0.01914 0.01979 0.02108 0.02136 Eigenvalues --- 0.02387 0.02641 0.02699 0.02961 0.05065 Eigenvalues --- 0.05223 0.05513 0.05585 0.05677 0.06367 Eigenvalues --- 0.07386 0.07431 0.07467 0.07702 0.08501 Eigenvalues --- 0.15063 0.15705 0.15959 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16021 Eigenvalues --- 0.16076 0.16098 0.16594 0.17893 0.19939 Eigenvalues --- 0.22025 0.22302 0.23663 0.24433 0.24613 Eigenvalues --- 0.24826 0.24915 0.24943 0.24991 0.25018 Eigenvalues --- 0.25657 0.27582 0.29855 0.33409 0.33494 Eigenvalues --- 0.33648 0.33678 0.33882 0.33932 0.33981 Eigenvalues --- 0.33996 0.34058 0.34104 0.34317 0.35684 Eigenvalues --- 0.36567 0.36900 0.37687 0.38086 0.38464 Eigenvalues --- 0.39998 0.41466 0.43816 0.45081 0.47010 Eigenvalues --- 0.47327 0.48022 0.48807 0.50769 0.58268 Eigenvalues --- 0.59005 0.69301 0.71515 0.75014 0.95764 RFO step: Lambda=-1.33711283D-03 EMin= 2.25568947D-03 Quartic linear search produced a step of -0.30081. Iteration 1 RMS(Cart)= 0.05877397 RMS(Int)= 0.00133635 Iteration 2 RMS(Cart)= 0.00210810 RMS(Int)= 0.00028112 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00028111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87337 -0.00062 -0.00001 -0.00113 -0.00113 2.87223 R2 2.65317 -0.00169 -0.00176 0.00015 -0.00161 2.65156 R3 2.70822 0.00253 0.00223 -0.00035 0.00188 2.71010 R4 2.04263 0.00036 0.00033 -0.00024 0.00008 2.04271 R5 2.05261 0.00016 0.00023 -0.00018 0.00005 2.05266 R6 2.04820 -0.00012 0.00011 -0.00041 -0.00030 2.04790 R7 2.04172 0.00022 0.00026 -0.00018 0.00008 2.04180 R8 1.78760 0.00195 0.00112 -0.00132 -0.00021 1.78740 R9 2.69435 0.00370 0.00075 0.00265 0.00342 2.69776 R10 2.64482 0.00567 0.00281 0.00084 0.00361 2.64843 R11 2.26212 0.00513 -0.00089 0.00543 0.00454 2.26666 R12 2.68045 0.00061 0.00001 0.00063 0.00064 2.68109 R13 2.60748 -0.00017 -0.00032 0.00012 -0.00016 2.60732 R14 2.43524 0.00024 0.00039 -0.00012 0.00027 2.43551 R15 2.02303 0.00007 -0.00004 0.00012 0.00008 2.02311 R16 2.56985 -0.00013 -0.00075 0.00058 -0.00016 2.56969 R17 2.53006 0.00000 -0.00068 0.00099 0.00030 2.53037 R18 2.54843 0.00482 0.00201 0.00162 0.00366 2.55209 R19 2.43683 0.00087 -0.00062 -0.00000 -0.00063 2.43620 R20 2.60194 -0.00538 -0.00207 -0.00242 -0.00454 2.59740 R21 2.56521 0.00569 0.00604 -0.00036 0.00569 2.57090 R22 1.87957 0.00224 -0.00022 0.00157 0.00135 1.88092 R23 2.40684 -0.00139 -0.00034 -0.00032 -0.00066 2.40618 R24 2.51845 -0.00208 -0.00219 0.01346 0.01127 2.52972 R25 2.04609 0.00052 -0.00013 -0.00062 -0.00075 2.04533 R26 2.75903 -0.00434 -0.00386 0.00344 -0.00041 2.75862 R27 2.73574 -0.00031 -0.00126 0.00509 0.00383 2.73957 R28 2.04776 -0.00090 -0.00049 -0.00030 -0.00079 2.04697 R29 2.03178 0.00165 0.00135 -0.00134 0.00001 2.03179 R30 2.04928 0.00064 0.00068 -0.00023 0.00045 2.04973 R31 2.05013 -0.00023 -0.00101 0.00053 -0.00048 2.04965 R32 2.05059 -0.00018 0.00069 -0.00098 -0.00029 2.05030 R33 2.04165 0.00091 0.00077 0.00022 0.00099 2.04264 A1 1.94617 0.00046 0.00120 -0.00049 0.00071 1.94688 A2 1.95035 -0.00063 -0.00145 0.00048 -0.00097 1.94939 A3 1.93304 -0.00025 -0.00060 -0.00009 -0.00068 1.93236 A4 1.87495 -0.00008 -0.00020 -0.00055 -0.00075 1.87420 A5 1.91596 -0.00006 0.00123 -0.00074 0.00049 1.91645 A6 1.83956 0.00055 -0.00022 0.00145 0.00123 1.84079 A7 1.90755 0.00042 0.00070 0.00068 0.00138 1.90893 A8 1.93523 -0.00039 -0.00084 -0.00007 -0.00090 1.93433 A9 1.92275 0.00037 0.00065 0.00005 0.00070 1.92345 A10 1.89035 -0.00009 -0.00037 -0.00018 -0.00055 1.88980 A11 1.90413 -0.00037 -0.00053 -0.00040 -0.00093 1.90320 A12 1.90330 0.00005 0.00037 -0.00010 0.00027 1.90357 A13 1.90337 0.00065 0.00157 -0.00171 -0.00014 1.90322 A14 1.92659 -0.00040 0.00053 -0.00234 -0.00190 1.92469 A15 2.26808 0.00127 0.00091 0.00142 0.00239 2.27047 A16 2.08848 -0.00087 -0.00143 0.00088 -0.00050 2.08798 A17 2.39096 0.00014 0.00021 -0.00104 -0.00082 2.39014 A18 2.07053 -0.00027 -0.00056 0.00173 0.00115 2.07169 A19 1.82164 0.00012 0.00036 -0.00067 -0.00030 1.82133 A20 1.93740 -0.00007 -0.00064 0.00075 0.00011 1.93751 A21 2.23410 0.00081 0.00136 0.00054 0.00190 2.23600 A22 2.11168 -0.00074 -0.00072 -0.00133 -0.00205 2.10963 A23 1.85920 -0.00036 0.00008 -0.00021 -0.00013 1.85907 A24 2.12187 -0.00101 -0.00113 -0.00017 -0.00128 2.12058 A25 2.21270 0.00038 0.00125 -0.00015 0.00112 2.21382 A26 1.94088 0.00061 0.00044 -0.00035 0.00010 1.94097 A27 1.86556 -0.00032 -0.00024 0.00047 0.00021 1.86578 A28 2.23143 -0.00038 -0.00029 0.00054 0.00025 2.23168 A29 2.18618 0.00070 0.00054 -0.00099 -0.00045 2.18573 A30 1.99591 -0.00113 0.00067 -0.00385 -0.00327 1.99263 A31 2.12938 0.00295 0.00048 0.00538 0.00565 2.13504 A32 2.05725 0.00831 -0.00342 0.01572 0.01230 2.06955 A33 2.09590 -0.01125 0.00308 -0.02047 -0.01739 2.07851 A34 2.21089 -0.00072 -0.00043 -0.00043 -0.00079 2.21009 A35 1.96413 0.00365 -0.00091 0.01045 0.00984 1.97397 A36 2.10351 -0.00297 0.00260 -0.01201 -0.00910 2.09441 A37 2.14509 -0.00934 0.00050 -0.01107 -0.01058 2.13451 A38 2.15396 -0.00047 -0.00470 0.01336 0.00838 2.16234 A39 2.15109 -0.00126 0.00642 -0.01523 -0.00909 2.14201 A40 1.97672 0.00177 -0.00146 0.00379 0.00205 1.97877 A41 2.11909 -0.00265 -0.00500 0.00658 0.00348 2.12257 A42 2.12738 -0.00122 -0.00356 -0.00365 -0.00532 2.12206 A43 2.03460 0.00390 0.00664 -0.00581 0.00268 2.03729 A44 1.90710 -0.00169 -0.00018 -0.00496 -0.00514 1.90197 A45 1.91959 -0.00121 -0.00161 0.00060 -0.00101 1.91857 A46 1.91792 0.00295 0.00487 0.00002 0.00489 1.92282 A47 1.92060 0.00022 -0.00144 -0.00139 -0.00284 1.91776 A48 1.89144 0.00040 0.00131 0.00285 0.00418 1.89562 A49 1.90698 -0.00063 -0.00292 0.00291 -0.00002 1.90696 A50 1.93229 -0.00013 -0.00462 0.00562 0.00101 1.93330 A51 1.93230 -0.00089 0.00463 -0.00787 -0.00324 1.92906 A52 1.92533 0.00012 -0.00031 -0.00019 -0.00048 1.92485 A53 1.89024 0.00057 0.00042 0.00102 0.00142 1.89165 A54 1.89367 -0.00002 -0.00143 0.00096 -0.00044 1.89323 A55 1.88879 0.00038 0.00129 0.00053 0.00185 1.89064 D1 1.08226 0.00013 -0.00066 0.00300 0.00234 1.08460 D2 -3.11829 0.00005 -0.00119 0.00317 0.00198 -3.11631 D3 -1.00969 0.00010 -0.00084 0.00304 0.00219 -1.00749 D4 -3.10219 -0.00008 -0.00109 0.00230 0.00121 -3.10098 D5 -1.01956 -0.00017 -0.00162 0.00247 0.00085 -1.01871 D6 1.08905 -0.00011 -0.00128 0.00233 0.00106 1.09011 D7 -1.05690 0.00006 -0.00266 0.00436 0.00170 -1.05520 D8 1.02574 -0.00003 -0.00318 0.00453 0.00134 1.02708 D9 3.13435 0.00002 -0.00284 0.00439 0.00155 3.13590 D10 -1.03766 -0.00025 0.00097 -0.00472 -0.00375 -1.04141 D11 3.10300 0.00029 0.00216 -0.00465 -0.00249 3.10051 D12 1.11126 -0.00029 0.00191 -0.00569 -0.00378 1.10748 D13 -0.74269 -0.00035 -0.01397 0.01002 -0.00395 -0.74664 D14 2.54436 -0.00023 -0.01962 0.01633 -0.00329 2.54107 D15 1.39726 -0.00023 -0.01352 0.00935 -0.00418 1.39308 D16 -1.59888 -0.00010 -0.01917 0.01565 -0.00352 -1.60240 D17 -2.84356 -0.00005 -0.01232 0.00896 -0.00336 -2.84692 D18 0.44349 0.00007 -0.01796 0.01526 -0.00270 0.44079 D19 -3.11595 -0.00058 -0.00508 0.00125 -0.00387 -3.11982 D20 0.03914 -0.00054 -0.00711 -0.00075 -0.00789 0.03125 D21 0.03399 -0.00036 -0.00851 0.00626 -0.00223 0.03176 D22 -3.09411 -0.00031 -0.01054 0.00426 -0.00624 -3.10035 D23 -0.01001 -0.00009 0.00145 -0.01227 -0.01074 -0.02075 D24 -3.04752 0.00037 -0.02016 0.01047 -0.00964 -3.05717 D25 3.12422 -0.00028 0.00447 -0.01668 -0.01217 3.11205 D26 0.08671 0.00019 -0.01714 0.00605 -0.01107 0.07563 D27 -3.12411 -0.00030 -0.00487 0.00743 0.00257 -3.12154 D28 0.01159 -0.00001 -0.00257 0.00055 -0.00202 0.00957 D29 0.00526 -0.00033 -0.00304 0.00925 0.00622 0.01147 D30 3.14096 -0.00005 -0.00074 0.00237 0.00162 -3.14060 D31 3.12058 -0.00004 0.00366 -0.00339 0.00026 3.12084 D32 -0.02670 0.00042 0.00615 0.00060 0.00673 -0.01997 D33 -0.01152 -0.00002 0.00224 -0.00479 -0.00256 -0.01407 D34 3.12440 0.00044 0.00472 -0.00079 0.00391 3.12830 D35 0.00313 0.00054 0.00254 -0.00971 -0.00717 -0.00405 D36 -3.13305 0.00027 0.00043 -0.00339 -0.00298 -3.13603 D37 -3.02769 -0.00046 -0.00599 0.01201 0.00601 -3.02169 D38 -0.01095 -0.00056 -0.00107 0.00661 0.00554 -0.00540 D39 3.02302 0.00012 0.00420 -0.00651 -0.00233 3.02069 D40 -0.11308 -0.00032 0.00179 -0.01038 -0.00858 -0.12166 D41 0.01427 0.00035 -0.00085 -0.00077 -0.00162 0.01265 D42 -3.12183 -0.00009 -0.00326 -0.00464 -0.00787 -3.12970 D43 -0.02268 0.00049 0.00202 0.01202 0.01404 -0.00863 D44 3.11226 0.00102 0.00493 0.01670 0.02162 3.13388 D45 0.05390 -0.00100 -0.00817 -0.02406 -0.03230 0.02160 D46 -3.12631 -0.00087 -0.00255 -0.00574 -0.00802 -3.13433 D47 -0.04051 0.00091 0.00685 0.02682 0.03372 -0.00679 D48 2.98946 0.00078 0.02996 0.00370 0.03361 3.02307 D49 3.14054 0.00035 0.00119 0.00730 0.00867 -3.13397 D50 -0.11268 0.00022 0.02430 -0.01581 0.00856 -0.10412 D51 2.57691 -0.00085 0.09976 -0.11031 -0.01053 2.56637 D52 -0.60253 -0.00040 0.10524 -0.09178 0.01345 -0.58909 D53 2.96516 0.00444 0.04880 0.02373 0.07267 3.03782 D54 -0.23732 0.00510 0.05559 0.06519 0.12065 -0.11667 D55 0.01949 -0.00083 -0.01949 0.03973 0.01987 0.03935 D56 3.08879 -0.00001 0.04519 -0.00950 0.03621 3.12500 D57 -3.06669 -0.00134 -0.02584 0.00264 -0.02372 -3.09042 D58 0.00261 -0.00051 0.03883 -0.04658 -0.00738 -0.00477 D59 2.51066 -0.00088 0.03953 -0.04609 -0.00666 2.50400 D60 0.40068 0.00068 0.04241 -0.04161 0.00069 0.40137 D61 -1.69933 0.00036 0.04398 -0.04561 -0.00175 -1.70108 D62 -0.56231 -0.00148 -0.02263 0.00058 -0.02192 -0.58423 D63 -2.67229 0.00008 -0.01975 0.00506 -0.01458 -2.68687 D64 1.51089 -0.00024 -0.01818 0.00107 -0.01702 1.49387 D65 -2.06452 -0.00005 -0.09425 0.10505 0.01105 -2.05347 D66 2.12207 -0.00009 -0.09473 0.10525 0.01074 2.13281 D67 0.03181 -0.00008 -0.09917 0.10977 0.01083 0.04265 D68 1.00809 0.00049 -0.03166 0.05857 0.02669 1.03478 D69 -1.08850 0.00045 -0.03214 0.05877 0.02638 -1.06213 D70 3.10443 0.00046 -0.03658 0.06328 0.02647 3.13090 Item Value Threshold Converged? Maximum Force 0.011250 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.238523 0.001800 NO RMS Displacement 0.058971 0.001200 NO Predicted change in Energy=-9.454262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.065037 -5.073698 1.644773 2 6 0 7.001679 -6.096741 2.767060 3 8 0 6.976000 -5.684734 0.384806 4 6 0 4.531649 -0.952576 1.228146 5 6 0 4.761967 -2.334290 1.503546 6 6 0 3.986830 -3.457022 1.892846 7 7 0 4.726000 -4.503925 2.029477 8 7 0 5.997120 -4.120772 1.735270 9 6 0 6.048198 -2.823916 1.405864 10 7 0 7.165617 -2.153648 1.050919 11 6 0 6.968493 -0.911528 0.767597 12 7 0 5.727320 -0.326806 0.850050 13 1 0 7.975069 -4.493669 1.707036 14 1 0 7.848032 -6.772816 2.686547 15 1 0 7.045872 -5.610585 3.734587 16 1 0 6.086781 -6.667655 2.700385 17 1 0 7.693103 -6.293466 0.285601 18 7 0 8.033079 -0.153313 0.389940 19 1 0 2.932908 -3.500982 2.075766 20 1 0 5.630430 0.655483 0.721899 21 8 0 3.519480 -0.311615 1.286421 22 6 0 7.926649 0.799575 -0.447888 23 7 0 8.924169 1.637373 -0.756253 24 1 0 7.012703 1.001576 -0.991363 25 6 0 10.255408 1.488614 -0.176009 26 6 0 8.753415 2.694082 -1.733948 27 1 0 10.996092 1.746770 -0.923062 28 1 0 10.402171 0.474337 0.149119 29 1 0 10.370884 2.156148 0.671089 30 1 0 9.421967 2.550774 -2.575918 31 1 0 8.964922 3.661125 -1.289805 32 1 0 7.736954 2.703900 -2.101497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519921 0.000000 3 O 1.403143 2.417755 0.000000 4 C 4.855438 5.910308 5.392532 0.000000 5 C 3.581680 4.557281 4.168812 1.427594 0.000000 6 C 3.485762 4.101424 4.021446 2.647811 1.418774 7 N 2.437977 2.873988 3.026839 3.645817 2.232759 8 N 1.434121 2.445032 2.286468 3.527357 2.184220 9 C 2.480434 3.670608 3.176107 2.415247 1.379734 10 N 2.981522 4.303487 3.598365 2.900305 2.452556 11 C 4.254693 5.557462 4.788536 2.480323 2.726652 12 N 4.995403 6.212171 5.521145 1.401490 2.321412 13 H 1.080957 2.154293 2.040849 4.962441 3.876641 14 H 2.141350 1.086220 2.691166 6.855693 5.533878 15 H 2.157762 1.083702 3.351330 5.856673 4.574699 16 H 2.147558 1.080475 2.668099 6.103118 4.686748 17 H 1.931230 2.583487 0.945850 6.277602 5.074447 18 N 5.169323 6.483735 5.631524 3.688010 4.086190 19 H 4.442261 4.875526 4.896399 3.125509 2.243672 20 H 5.977734 7.187179 6.490189 2.012327 3.209976 21 O 5.947842 6.912719 6.452198 1.199464 2.383723 22 C 6.294199 7.664896 6.606313 4.171948 4.862552 23 N 7.366123 8.713566 7.662286 5.471737 6.180997 24 H 6.622756 8.031934 6.826561 3.860124 4.734805 25 C 7.520482 8.762764 7.907335 6.379066 6.900246 26 C 8.637406 10.030266 8.823428 6.316282 7.190101 27 H 8.280444 9.544266 8.549791 7.328246 7.836313 28 H 6.644858 7.848314 7.051834 6.137052 6.444747 29 H 8.009204 9.157228 8.549072 6.638610 7.233047 30 H 9.027842 10.449150 9.086927 7.117554 7.888059 31 H 9.408424 10.748415 9.700784 6.876061 7.836621 32 H 8.658928 10.084382 8.782366 5.893244 6.872426 6 7 8 9 10 6 C 0.000000 7 N 1.288816 0.000000 8 N 2.122889 1.359820 0.000000 9 C 2.210704 2.227001 1.339012 0.000000 10 N 3.537274 3.526062 2.388158 1.350507 0.000000 11 C 4.078730 4.418873 3.489872 2.216203 1.289182 12 N 3.730278 4.454437 3.905200 2.578265 2.333751 13 H 4.124950 3.265046 2.012991 2.567413 2.561524 14 H 5.151052 3.914933 3.371074 4.524750 4.947493 15 H 4.169842 3.084462 2.704939 3.766143 4.377994 16 H 3.920469 2.642645 2.725087 4.056057 4.925534 17 H 4.936103 3.879080 3.114241 3.999809 4.242882 18 N 5.435563 5.705495 4.657872 3.479077 2.278316 19 H 1.070582 2.055047 3.144753 3.257641 4.558667 20 H 4.580965 5.398819 4.896325 3.570513 3.218116 21 O 3.237245 4.425301 4.566163 3.566559 4.091804 22 C 6.254584 6.671477 5.718311 4.482707 3.398105 23 N 7.572840 7.943580 6.923261 5.731410 4.553044 24 H 6.111764 6.683190 5.891043 4.616422 3.761613 25 C 8.248306 8.446837 7.297343 6.229033 4.931352 26 C 8.585455 9.066132 8.128645 6.901081 5.811804 27 H 9.172707 9.332885 8.153804 7.127183 5.812264 28 H 7.723521 7.780602 6.560136 5.604906 4.265540 29 H 8.588161 8.835526 7.724120 6.635251 5.384455 30 H 9.252253 9.645235 8.650171 7.491609 6.354262 31 H 9.250874 9.780293 8.860973 7.604582 6.521355 32 H 8.244705 8.836489 8.020222 6.760934 5.818928 11 12 13 14 15 11 C 0.000000 12 N 1.374485 0.000000 13 H 3.837639 4.811398 0.000000 14 H 6.229820 7.030020 2.483967 0.000000 15 H 5.557892 6.162585 2.494368 1.758588 0.000000 16 H 6.135641 6.615082 3.046078 1.764443 1.762619 17 H 5.451846 6.307450 2.310682 2.453226 3.575016 18 N 1.360462 2.357610 4.536166 7.009028 6.476347 19 H 4.970164 4.403011 5.152163 5.936026 4.911068 20 H 2.061074 0.995341 5.742961 7.997327 7.095307 21 O 3.539035 2.250602 6.125257 7.902142 6.819681 22 C 2.307236 2.791134 5.715284 8.195851 7.704481 23 N 3.555796 4.081428 6.675198 9.151078 8.730896 24 H 2.599204 2.609140 6.197195 8.640947 8.127508 25 C 4.177904 4.985191 6.673344 9.068678 8.717369 26 C 4.737520 4.996005 8.006870 10.487262 10.089008 27 H 5.113358 5.933263 7.415328 9.773583 9.561832 28 H 3.754102 4.794515 5.744477 8.092181 7.819630 29 H 4.582163 5.268755 7.143752 9.494907 8.986817 30 H 5.402422 5.802426 8.370269 10.821282 10.586600 31 H 5.397016 5.564588 8.744229 11.221673 10.718763 32 H 4.679055 4.683529 8.146572 10.618185 10.181756 16 17 18 19 20 16 H 0.000000 17 H 2.924290 0.000000 18 N 7.180730 6.150443 0.000000 19 H 4.512747 5.801906 6.329348 0.000000 20 H 7.599409 7.261740 2.556769 5.136710 0.000000 21 O 6.999255 7.362290 4.604488 3.337543 2.389577 22 C 8.310010 7.134688 1.273294 7.056988 2.581044 23 N 9.432529 8.093157 2.305289 8.385597 3.741357 24 H 8.561743 7.437151 2.069525 6.806249 2.228390 25 C 9.600824 8.206050 2.820456 9.142515 4.784430 26 C 10.696559 9.272479 3.624561 9.315098 4.465434 27 H 10.393906 8.775876 3.756826 10.077044 5.717267 28 H 8.725801 7.291148 2.462629 8.677847 4.809408 29 H 10.016541 8.872152 3.298180 9.449854 4.972573 30 H 11.132937 9.455043 4.247047 10.018473 5.370612 31 H 11.440673 10.158410 4.270809 9.950278 4.919316 32 H 10.658668 9.308746 3.802449 8.889823 4.074926 21 22 23 24 25 21 O 0.000000 22 C 4.864742 0.000000 23 N 6.097683 1.338671 0.000000 24 H 4.372113 1.082344 2.028107 0.000000 25 C 7.124062 2.443729 1.459798 3.378927 0.000000 26 C 6.749142 2.434471 1.449717 2.538915 2.477158 27 H 8.063405 3.247222 2.081504 4.053070 1.083211 28 H 7.020158 2.567179 2.087305 3.614855 1.075177 29 H 7.308231 3.011094 2.097478 3.920991 1.084671 30 H 7.612509 3.135472 2.096017 3.273437 2.753611 31 H 7.216124 3.158370 2.093301 3.312617 2.761467 32 H 6.193417 2.529202 2.087257 2.157509 3.395149 26 27 28 29 30 26 C 0.000000 27 H 2.566035 0.000000 28 H 3.345386 1.766749 0.000000 29 H 2.947843 1.760623 1.761227 0.000000 30 H 1.084626 2.419964 3.563456 3.405764 0.000000 31 H 1.084974 2.815121 3.780450 2.843728 1.759504 32 H 1.080917 3.595384 4.140001 3.863270 1.757212 31 32 31 H 0.000000 32 H 1.755855 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970203 -1.699673 0.021680 2 6 0 4.253917 -1.973657 -0.744590 3 8 0 3.104742 -2.015466 1.382189 4 6 0 0.246300 2.318558 -0.075533 5 6 0 1.441060 1.538852 -0.024221 6 6 0 2.834107 1.782779 0.089083 7 7 0 3.500069 0.679678 0.062464 8 7 0 2.586979 -0.320247 -0.062142 9 6 0 1.339908 0.165313 -0.106844 10 7 0 0.217660 -0.578302 -0.213916 11 6 0 -0.872240 0.110088 -0.228933 12 7 0 -0.875248 1.483204 -0.167663 13 1 0 2.145445 -2.254371 -0.403235 14 1 0 4.486532 -3.033310 -0.690737 15 1 0 4.145226 -1.702158 -1.788086 16 1 0 5.071192 -1.411089 -0.316797 17 1 0 3.322279 -2.932113 1.466250 18 7 0 -2.057752 -0.550294 -0.325437 19 1 0 3.334940 2.724845 0.177537 20 1 0 -1.727242 1.984670 -0.283161 21 8 0 0.099533 3.508912 -0.060321 22 6 0 -3.120398 -0.125877 0.233072 23 7 0 -4.325494 -0.684508 0.066597 24 1 0 -3.129831 0.723693 0.903602 25 6 0 -4.508346 -1.880272 -0.750547 26 6 0 -5.500247 -0.171678 0.743826 27 1 0 -5.264778 -2.506751 -0.293730 28 1 0 -3.581301 -2.420075 -0.822687 29 1 0 -4.840976 -1.605844 -1.745815 30 1 0 -5.915656 -0.918297 1.411965 31 1 0 -6.263312 0.106047 0.024265 32 1 0 -5.245815 0.703873 1.324392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7249780 0.2205916 0.1773752 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.4102065944 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004065 -0.000319 -0.001146 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.244619398 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133267 -0.002067886 -0.001239818 2 6 -0.000232595 0.000770703 -0.000137675 3 8 -0.001399197 0.001778532 0.001763651 4 6 -0.003234023 -0.000643351 0.001325305 5 6 0.000948781 -0.002432917 -0.000642212 6 6 -0.000034801 0.001194092 0.002241384 7 7 -0.000008796 -0.001258841 -0.002652952 8 7 -0.002119045 0.002805928 0.001871545 9 6 -0.002816667 -0.002358938 0.000189256 10 7 0.002249867 0.002834579 -0.001258869 11 6 -0.006734216 -0.007405386 -0.002954686 12 7 0.003710429 0.001882126 -0.000570327 13 1 0.000435992 -0.000052061 0.000113473 14 1 0.000033393 -0.000197996 0.000085963 15 1 0.000110815 0.000089227 -0.000043995 16 1 -0.000062922 -0.000279867 0.000083307 17 1 0.001524670 -0.001347331 -0.000652677 18 7 0.009235226 0.009431231 0.001959364 19 1 0.000072627 -0.000394376 0.000393017 20 1 0.001579806 0.001077680 0.000413508 21 8 0.000177362 0.000165970 -0.000702668 22 6 0.001330908 0.003243934 0.000039034 23 7 0.001716833 -0.006432412 -0.002307581 24 1 -0.000345501 0.000432646 -0.000173880 25 6 -0.006061601 0.003497547 0.000257124 26 6 -0.000847153 -0.000701038 0.001395862 27 1 -0.000535163 -0.000881292 -0.000161108 28 1 -0.000339060 -0.001836063 0.000594940 29 1 0.001011809 -0.000356501 0.000626006 30 1 -0.000056169 -0.000394615 0.000000088 31 1 -0.000006911 -0.000250526 0.000219493 32 1 -0.000437962 0.000087201 -0.000073870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009431231 RMS 0.002351191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008814981 RMS 0.001486624 Search for a local minimum. Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.09D-03 DEPred=-9.45D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4000D+00 5.4202D-01 Trust test= 1.16D+00 RLast= 1.81D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00797 0.00999 0.01090 Eigenvalues --- 0.01180 0.01241 0.01341 0.01540 0.01732 Eigenvalues --- 0.01810 0.01908 0.01978 0.02122 0.02124 Eigenvalues --- 0.02338 0.02582 0.02722 0.03025 0.05112 Eigenvalues --- 0.05237 0.05513 0.05565 0.05668 0.06548 Eigenvalues --- 0.07393 0.07437 0.07481 0.07622 0.08483 Eigenvalues --- 0.15304 0.15790 0.15941 0.15972 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16028 0.16128 0.16448 0.17864 0.19926 Eigenvalues --- 0.22277 0.23395 0.23685 0.24516 0.24643 Eigenvalues --- 0.24833 0.24946 0.24984 0.25012 0.25645 Eigenvalues --- 0.26253 0.27598 0.30600 0.33412 0.33496 Eigenvalues --- 0.33652 0.33678 0.33879 0.33941 0.33985 Eigenvalues --- 0.33995 0.34078 0.34104 0.34342 0.36440 Eigenvalues --- 0.36665 0.36997 0.37687 0.37943 0.38508 Eigenvalues --- 0.40054 0.41437 0.43185 0.44097 0.46959 Eigenvalues --- 0.47397 0.47946 0.48845 0.49536 0.51263 Eigenvalues --- 0.58503 0.68275 0.69451 0.72322 0.91754 RFO step: Lambda=-1.10789159D-03 EMin= 2.23098896D-03 Quartic linear search produced a step of 0.21098. Iteration 1 RMS(Cart)= 0.03632531 RMS(Int)= 0.00078349 Iteration 2 RMS(Cart)= 0.00191758 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87223 -0.00026 -0.00024 -0.00078 -0.00101 2.87122 R2 2.65156 -0.00119 -0.00034 -0.00189 -0.00223 2.64933 R3 2.71010 0.00202 0.00040 0.00339 0.00379 2.71388 R4 2.04271 0.00035 0.00002 0.00075 0.00077 2.04348 R5 2.05266 0.00014 0.00001 0.00027 0.00028 2.05294 R6 2.04790 0.00001 -0.00006 0.00006 -0.00001 2.04789 R7 2.04180 0.00020 0.00002 0.00033 0.00035 2.04215 R8 1.78740 0.00209 -0.00004 0.00289 0.00284 1.79024 R9 2.69776 0.00189 0.00072 0.00358 0.00429 2.70206 R10 2.64843 0.00356 0.00076 0.00713 0.00789 2.65632 R11 2.26666 -0.00010 0.00096 -0.00082 0.00014 2.26680 R12 2.68109 0.00023 0.00014 0.00022 0.00035 2.68144 R13 2.60732 -0.00039 -0.00003 -0.00001 -0.00004 2.60727 R14 2.43551 0.00010 0.00006 0.00009 0.00015 2.43565 R15 2.02311 0.00001 0.00002 0.00005 0.00007 2.02317 R16 2.56969 -0.00030 -0.00003 -0.00055 -0.00059 2.56910 R17 2.53037 -0.00056 0.00006 -0.00149 -0.00142 2.52895 R18 2.55209 0.00355 0.00077 0.00498 0.00575 2.55784 R19 2.43620 -0.00101 -0.00013 -0.00195 -0.00208 2.43412 R20 2.59740 -0.00204 -0.00096 -0.00209 -0.00304 2.59436 R21 2.57090 0.00625 0.00120 0.01195 0.01315 2.58405 R22 1.88092 0.00086 0.00029 0.00019 0.00047 1.88139 R23 2.40618 -0.00258 -0.00014 -0.00176 -0.00190 2.40428 R24 2.52972 -0.00881 0.00238 -0.01288 -0.01050 2.51922 R25 2.04533 0.00046 -0.00016 0.00023 0.00007 2.04540 R26 2.75862 -0.00492 -0.00009 -0.00762 -0.00771 2.75091 R27 2.73957 -0.00180 0.00081 -0.00292 -0.00211 2.73746 R28 2.04697 -0.00046 -0.00017 -0.00025 -0.00042 2.04656 R29 2.03179 0.00187 0.00000 0.00333 0.00334 2.03513 R30 2.04973 0.00038 0.00009 0.00027 0.00037 2.05010 R31 2.04965 0.00002 -0.00010 0.00036 0.00026 2.04990 R32 2.05030 -0.00013 -0.00006 -0.00069 -0.00075 2.04956 R33 2.04264 0.00044 0.00021 0.00076 0.00097 2.04361 A1 1.94688 0.00042 0.00015 0.00221 0.00235 1.94923 A2 1.94939 -0.00050 -0.00020 -0.00202 -0.00223 1.94716 A3 1.93236 -0.00017 -0.00014 -0.00111 -0.00125 1.93111 A4 1.87420 -0.00007 -0.00016 0.00006 -0.00010 1.87410 A5 1.91645 -0.00005 0.00010 0.00061 0.00072 1.91717 A6 1.84079 0.00036 0.00026 0.00019 0.00044 1.84123 A7 1.90893 0.00019 0.00029 0.00030 0.00059 1.90953 A8 1.93433 -0.00023 -0.00019 -0.00058 -0.00077 1.93356 A9 1.92345 0.00029 0.00015 0.00158 0.00173 1.92517 A10 1.88980 -0.00004 -0.00012 -0.00059 -0.00070 1.88910 A11 1.90320 -0.00023 -0.00020 -0.00097 -0.00117 1.90203 A12 1.90357 0.00001 0.00006 0.00021 0.00026 1.90383 A13 1.90322 0.00074 -0.00003 0.00299 0.00296 1.90619 A14 1.92469 -0.00017 -0.00040 -0.00202 -0.00243 1.92227 A15 2.27047 0.00057 0.00050 0.00185 0.00235 2.27282 A16 2.08798 -0.00040 -0.00011 0.00014 0.00004 2.08802 A17 2.39014 0.00013 -0.00017 -0.00011 -0.00028 2.38986 A18 2.07169 -0.00037 0.00024 -0.00011 0.00012 2.07181 A19 1.82133 0.00023 -0.00006 0.00019 0.00012 1.82145 A20 1.93751 -0.00027 0.00002 -0.00021 -0.00019 1.93732 A21 2.23600 0.00062 0.00040 0.00257 0.00298 2.23898 A22 2.10963 -0.00035 -0.00043 -0.00234 -0.00277 2.10686 A23 1.85907 -0.00024 -0.00003 -0.00063 -0.00067 1.85840 A24 2.12058 -0.00074 -0.00027 -0.00211 -0.00238 2.11820 A25 2.21382 0.00017 0.00024 0.00038 0.00062 2.21444 A26 1.94097 0.00054 0.00002 0.00126 0.00127 1.94224 A27 1.86578 -0.00027 0.00004 -0.00060 -0.00056 1.86521 A28 2.23168 -0.00021 0.00005 0.00096 0.00100 2.23268 A29 2.18573 0.00047 -0.00009 -0.00037 -0.00047 2.18526 A30 1.99263 -0.00011 -0.00069 -0.00122 -0.00191 1.99072 A31 2.13504 0.00115 0.00119 0.00203 0.00315 2.13819 A32 2.06955 0.00225 0.00259 0.00207 0.00460 2.07415 A33 2.07851 -0.00341 -0.00367 -0.00439 -0.00813 2.07038 A34 2.21009 -0.00029 -0.00017 0.00046 0.00029 2.21038 A35 1.97397 0.00155 0.00208 0.00535 0.00742 1.98138 A36 2.09441 -0.00130 -0.00192 -0.00642 -0.00834 2.08607 A37 2.13451 -0.00594 -0.00223 -0.00732 -0.00955 2.12496 A38 2.16234 -0.00376 0.00177 -0.00737 -0.00567 2.15667 A39 2.14201 0.00214 -0.00192 0.00653 0.00455 2.14655 A40 1.97877 0.00161 0.00043 0.00077 0.00114 1.97991 A41 2.12257 -0.00387 0.00073 -0.00711 -0.00639 2.11618 A42 2.12206 0.00018 -0.00112 -0.00219 -0.00333 2.11872 A43 2.03729 0.00371 0.00057 0.00866 0.00920 2.04649 A44 1.90197 -0.00057 -0.00108 0.00167 0.00057 1.90254 A45 1.91857 -0.00128 -0.00021 -0.00474 -0.00495 1.91362 A46 1.92282 0.00213 0.00103 0.00605 0.00707 1.92989 A47 1.91776 0.00017 -0.00060 -0.00315 -0.00376 1.91400 A48 1.89562 0.00004 0.00088 0.00216 0.00302 1.89864 A49 1.90696 -0.00046 -0.00000 -0.00191 -0.00190 1.90506 A50 1.93330 -0.00036 0.00021 -0.00051 -0.00029 1.93300 A51 1.92906 -0.00036 -0.00068 -0.00170 -0.00238 1.92667 A52 1.92485 0.00013 -0.00010 -0.00044 -0.00055 1.92430 A53 1.89165 0.00041 0.00030 0.00164 0.00194 1.89359 A54 1.89323 0.00011 -0.00009 0.00104 0.00094 1.89417 A55 1.89064 0.00010 0.00039 0.00007 0.00046 1.89110 D1 1.08460 0.00010 0.00049 0.00069 0.00119 1.08579 D2 -3.11631 0.00003 0.00042 -0.00020 0.00022 -3.11609 D3 -1.00749 0.00009 0.00046 0.00073 0.00119 -1.00630 D4 -3.10098 -0.00004 0.00025 0.00090 0.00115 -3.09983 D5 -1.01871 -0.00011 0.00018 0.00001 0.00018 -1.01852 D6 1.09011 -0.00005 0.00022 0.00093 0.00115 1.09127 D7 -1.05520 -0.00001 0.00036 -0.00086 -0.00050 -1.05569 D8 1.02708 -0.00008 0.00028 -0.00175 -0.00146 1.02561 D9 3.13590 -0.00002 0.00033 -0.00082 -0.00049 3.13540 D10 -1.04141 -0.00022 -0.00079 -0.00607 -0.00687 -1.04827 D11 3.10051 0.00018 -0.00052 -0.00498 -0.00550 3.09501 D12 1.10748 -0.00019 -0.00080 -0.00554 -0.00633 1.10115 D13 -0.74664 -0.00039 -0.00083 -0.00236 -0.00319 -0.74983 D14 2.54107 -0.00015 -0.00069 0.00190 0.00121 2.54227 D15 1.39308 -0.00022 -0.00088 -0.00084 -0.00172 1.39136 D16 -1.60240 0.00002 -0.00074 0.00342 0.00268 -1.59972 D17 -2.84692 -0.00013 -0.00071 -0.00001 -0.00072 -2.84764 D18 0.44079 0.00011 -0.00057 0.00424 0.00367 0.44446 D19 -3.11982 -0.00056 -0.00082 -0.01145 -0.01227 -3.13209 D20 0.03125 -0.00018 -0.00166 -0.00534 -0.00700 0.02425 D21 0.03176 -0.00041 -0.00047 -0.00759 -0.00805 0.02371 D22 -3.10035 -0.00004 -0.00132 -0.00148 -0.00278 -3.10313 D23 -0.02075 0.00022 -0.00227 0.00643 0.00417 -0.01658 D24 -3.05717 0.00070 -0.00203 0.01353 0.01153 -3.04564 D25 3.11205 0.00010 -0.00257 0.00305 0.00049 3.11254 D26 0.07563 0.00058 -0.00234 0.01015 0.00784 0.08347 D27 -3.12154 -0.00039 0.00054 -0.00077 -0.00021 -3.12175 D28 0.00957 0.00016 -0.00043 0.00188 0.00147 0.01104 D29 0.01147 -0.00073 0.00131 -0.00630 -0.00499 0.00649 D30 -3.14060 -0.00018 0.00034 -0.00365 -0.00331 3.13928 D31 3.12084 -0.00013 0.00006 -0.00338 -0.00333 3.11751 D32 -0.01997 0.00016 0.00142 0.00357 0.00499 -0.01498 D33 -0.01407 0.00013 -0.00054 0.00092 0.00038 -0.01369 D34 3.12830 0.00042 0.00082 0.00787 0.00871 3.13701 D35 -0.00405 0.00101 -0.00151 0.00891 0.00739 0.00335 D36 -3.13603 0.00050 -0.00063 0.00644 0.00582 -3.13021 D37 -3.02169 -0.00072 0.00127 -0.00474 -0.00348 -3.02516 D38 -0.00540 -0.00094 0.00117 -0.00841 -0.00725 -0.01265 D39 3.02069 0.00017 -0.00049 0.00031 -0.00018 3.02051 D40 -0.12166 -0.00011 -0.00181 -0.00640 -0.00821 -0.12987 D41 0.01265 0.00047 -0.00034 0.00444 0.00410 0.01676 D42 -3.12970 0.00019 -0.00166 -0.00228 -0.00393 -3.13363 D43 -0.00863 -0.00014 0.00296 -0.00160 0.00134 -0.00729 D44 3.13388 0.00020 0.00456 0.00654 0.01109 -3.13822 D45 0.02160 0.00017 -0.00681 0.00211 -0.00470 0.01690 D46 -3.13433 -0.00086 -0.00169 -0.02177 -0.02348 3.12538 D47 -0.00679 -0.00024 0.00711 -0.00518 0.00194 -0.00486 D48 3.02307 -0.00059 0.00709 -0.01206 -0.00493 3.01814 D49 -3.13397 0.00076 0.00183 0.01876 0.02057 -3.11340 D50 -0.10412 0.00041 0.00181 0.01188 0.01371 -0.09041 D51 2.56637 -0.00146 -0.00222 -0.04718 -0.04942 2.51695 D52 -0.58909 -0.00243 0.00284 -0.07022 -0.06737 -0.65645 D53 3.03782 0.00254 0.01533 0.04177 0.05712 3.09494 D54 -0.11667 0.00076 0.02545 0.03344 0.05888 -0.05779 D55 0.03935 -0.00177 0.00419 -0.01010 -0.00592 0.03343 D56 3.12500 -0.00109 0.00764 -0.02386 -0.01618 3.10882 D57 -3.09042 -0.00014 -0.00501 -0.00252 -0.00756 -3.09798 D58 -0.00477 0.00053 -0.00156 -0.01628 -0.01782 -0.02259 D59 2.50400 -0.00063 -0.00140 -0.03839 -0.03980 2.46421 D60 0.40137 0.00031 0.00015 -0.03267 -0.03253 0.36883 D61 -1.70108 0.00035 -0.00037 -0.03112 -0.03148 -1.73256 D62 -0.58423 -0.00117 -0.00463 -0.02496 -0.02959 -0.61382 D63 -2.68687 -0.00024 -0.00308 -0.01924 -0.02233 -2.70919 D64 1.49387 -0.00020 -0.00359 -0.01770 -0.02128 1.47259 D65 -2.05347 -0.00008 0.00233 0.04805 0.05040 -2.00307 D66 2.13281 -0.00012 0.00227 0.04744 0.04973 2.18254 D67 0.04265 -0.00010 0.00229 0.04873 0.05103 0.09368 D68 1.03478 0.00033 0.00563 0.03447 0.04008 1.07486 D69 -1.06213 0.00029 0.00557 0.03386 0.03941 -1.02272 D70 3.13090 0.00031 0.00558 0.03515 0.04071 -3.11158 Item Value Threshold Converged? Maximum Force 0.008815 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.194973 0.001800 NO RMS Displacement 0.037049 0.001200 NO Predicted change in Energy=-6.121025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.072584 -5.064670 1.628568 2 6 0 7.012713 -6.091150 2.747175 3 8 0 6.984561 -5.668372 0.366309 4 6 0 4.517268 -0.950216 1.238713 5 6 0 4.755376 -2.334850 1.504444 6 6 0 3.986996 -3.462996 1.892159 7 7 0 4.731183 -4.507899 2.017089 8 7 0 5.999632 -4.115031 1.725617 9 6 0 6.043801 -2.817446 1.401176 10 7 0 7.161410 -2.137611 1.053511 11 6 0 6.957918 -0.894021 0.786616 12 7 0 5.716043 -0.314882 0.871045 13 1 0 7.981056 -4.481816 1.694198 14 1 0 7.861345 -6.764417 2.665104 15 1 0 7.056135 -5.607266 3.715871 16 1 0 6.100173 -6.666119 2.680069 17 1 0 7.706813 -6.271822 0.258235 18 7 0 8.024235 -0.110196 0.442490 19 1 0 2.934543 -3.515427 2.081409 20 1 0 5.625392 0.670144 0.758330 21 8 0 3.502836 -0.312983 1.299967 22 6 0 7.921503 0.818398 -0.421154 23 7 0 8.922447 1.636678 -0.746300 24 1 0 7.010119 1.013026 -0.971649 25 6 0 10.241635 1.490877 -0.148301 26 6 0 8.765090 2.653273 -1.766211 27 1 0 10.994218 1.679434 -0.903903 28 1 0 10.356429 0.491421 0.236036 29 1 0 10.373842 2.200876 0.661238 30 1 0 9.406933 2.447599 -2.616178 31 1 0 9.021819 3.629494 -1.369481 32 1 0 7.739949 2.683969 -2.109192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519384 0.000000 3 O 1.401964 2.418276 0.000000 4 C 4.859048 5.910322 5.395332 0.000000 5 C 3.582844 4.555188 4.168571 1.429867 0.000000 6 C 3.486501 4.097952 4.022100 2.649952 1.418959 7 N 2.437847 2.871426 3.024811 3.648114 2.232830 8 N 1.436126 2.444373 2.287066 3.528531 2.183148 9 C 2.481959 3.669829 3.175493 2.417279 1.379710 10 N 2.984335 4.303613 3.601360 2.904426 2.455859 11 C 4.256329 5.554903 4.792889 2.482805 2.728087 12 N 4.997452 6.210193 5.524830 1.405664 2.324725 13 H 1.081364 2.153232 2.040639 4.967644 3.879494 14 H 2.141422 1.086370 2.693422 6.857286 5.533103 15 H 2.156737 1.083698 3.350884 5.854082 4.570843 16 H 2.148459 1.080658 2.670417 6.103658 4.685132 17 H 1.933203 2.590220 0.947355 6.281243 5.075802 18 N 5.182590 6.488958 5.655090 3.693023 4.094175 19 H 4.441689 4.869195 4.896874 3.129770 2.245458 20 H 5.978275 7.182985 6.494444 2.020959 3.216147 21 O 5.952277 6.913816 6.455564 1.199538 2.387177 22 C 6.287489 7.655460 6.601223 4.179948 4.865723 23 N 7.346431 8.693145 7.639178 5.480684 6.180886 24 H 6.610856 8.018665 6.814093 3.867082 4.735312 25 C 7.495021 8.734807 7.882144 6.375823 6.889614 26 C 8.599753 9.995320 8.773124 6.329194 7.187236 27 H 8.202168 9.463865 8.466466 7.311412 7.799857 28 H 6.602494 7.798493 7.023497 6.097497 6.400661 29 H 8.038793 9.187275 8.573172 6.675502 7.269867 30 H 8.938749 10.363787 8.979537 7.093247 7.841449 31 H 9.400867 10.745897 9.675417 6.933066 7.876255 32 H 8.628883 10.055639 8.744158 5.899274 6.866919 6 7 8 9 10 6 C 0.000000 7 N 1.288892 0.000000 8 N 2.122166 1.359509 0.000000 9 C 2.210938 2.227094 1.338261 0.000000 10 N 3.540746 3.528846 2.389905 1.353550 0.000000 11 C 4.080225 4.419562 3.489261 2.216496 1.288083 12 N 3.734020 4.456990 3.905362 2.579009 2.333393 13 H 4.126705 3.265978 2.015331 2.570787 2.564682 14 H 5.148534 3.912762 3.371625 4.525435 4.949189 15 H 4.164545 3.082186 2.702605 3.763739 4.374672 16 H 3.917437 2.640376 2.725644 4.055987 4.927403 17 H 4.939256 3.880640 3.117599 4.000580 4.245188 18 N 5.444457 5.715186 4.667349 3.488610 2.286532 19 H 1.070617 2.053546 3.143387 3.258432 4.563042 20 H 4.588329 5.403352 4.896285 3.570938 3.214028 21 O 3.241556 4.429494 4.568450 3.569184 4.095750 22 C 6.257963 6.670278 5.713225 4.479510 3.389744 23 N 7.571447 7.934660 6.909079 5.721667 4.537160 24 H 6.113546 6.678826 5.881607 4.608317 3.748423 25 C 8.235584 8.428482 7.275463 6.211629 4.908977 26 C 8.580362 9.048102 8.102504 6.882334 5.785775 27 H 9.130374 9.275823 8.089258 7.074034 5.752540 28 H 7.677880 7.733611 6.513059 5.559219 4.217608 29 H 8.624757 8.870490 7.756114 6.669357 5.412584 30 H 9.199780 9.576469 8.574905 7.427684 6.287538 31 H 9.289304 9.802836 8.870791 7.622872 6.526218 32 H 8.238971 8.820535 7.997554 6.742786 5.795259 11 12 13 14 15 11 C 0.000000 12 N 1.372874 0.000000 13 H 3.839633 4.813647 0.000000 14 H 6.229482 7.029756 2.483396 0.000000 15 H 5.550213 6.156153 2.491843 1.758259 0.000000 16 H 6.134982 6.615008 3.046448 1.763976 1.762929 17 H 5.455343 6.310613 2.311130 2.461614 3.580540 18 N 1.367420 2.356545 4.547494 7.017493 6.470706 19 H 4.973510 4.409673 5.152779 5.930431 4.902527 20 H 2.055004 0.995590 5.741750 7.994246 7.085193 21 O 3.541007 2.254388 6.130990 7.904505 6.818501 22 C 2.306422 2.796096 5.707059 8.187044 7.691099 23 N 3.551569 4.087225 6.654187 9.129184 8.710271 24 H 2.594427 2.614095 6.184072 8.627814 8.111920 25 C 4.164685 4.978033 6.646659 9.040515 8.686937 26 C 4.729281 5.006171 7.968603 10.447306 10.060331 27 H 5.076637 5.914970 7.334185 9.687690 9.484030 28 H 3.711127 4.752530 5.701028 8.048168 7.758556 29 H 4.611144 5.297938 7.172922 9.523897 9.016932 30 H 5.361260 5.780544 8.284277 10.730425 10.511991 31 H 5.419468 5.613040 8.732850 11.209727 10.725785 32 H 4.668971 4.687335 8.116180 10.586814 10.155961 16 17 18 19 20 16 H 0.000000 17 H 2.932924 0.000000 18 N 7.189500 6.172547 0.000000 19 H 4.506269 5.804846 6.339292 0.000000 20 H 7.598635 7.264523 2.542270 5.148807 0.000000 21 O 7.000941 7.366572 4.606456 3.345034 2.401073 22 C 8.303783 7.125930 1.272289 7.065029 2.585593 23 N 9.414970 8.064193 2.295990 8.390179 3.750823 24 H 8.551743 7.420715 2.071195 6.814570 2.242290 25 C 9.575383 8.176190 2.798094 9.133908 4.775488 26 C 10.664064 9.212798 3.614413 9.319459 4.490414 27 H 10.317208 8.682169 3.719724 10.042760 5.710165 28 H 8.678674 7.263773 2.417373 8.633922 4.763134 29 H 10.048061 8.891685 3.302962 9.488740 4.990025 30 H 11.047386 9.337074 4.220144 9.975812 5.370913 31 H 11.442662 10.120018 4.273604 10.000674 4.982073 32 H 10.632498 9.263476 3.794634 8.893007 4.092618 21 22 23 24 25 21 O 0.000000 22 C 4.875131 0.000000 23 N 6.112329 1.333113 0.000000 24 H 4.384013 1.082380 2.024036 0.000000 25 C 7.124802 2.430985 1.455719 3.368819 0.000000 26 C 6.774322 2.426434 1.448601 2.530151 2.479714 27 H 8.059006 3.227384 2.078197 4.040017 1.082991 28 H 6.982173 2.543163 2.081562 3.595604 1.076942 29 H 7.344262 3.016088 2.099055 3.923257 1.084865 30 H 7.603642 3.111098 2.094938 3.241480 2.775331 31 H 7.288913 3.164219 2.090346 3.324322 2.748257 32 H 6.209446 2.522456 2.086287 2.149117 3.395142 26 27 28 29 30 26 C 0.000000 27 H 2.580881 0.000000 28 H 3.348873 1.765676 0.000000 29 H 2.947076 1.762509 1.761630 0.000000 30 H 1.084762 2.457933 3.586544 3.425966 0.000000 31 H 1.084579 2.812446 3.769134 2.827143 1.760523 32 H 1.081431 3.612766 4.141657 3.853058 1.758335 31 32 31 H 0.000000 32 H 1.756240 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955042 -1.710656 0.024617 2 6 0 4.237428 -1.987964 -0.741617 3 8 0 3.084582 -2.029087 1.383780 4 6 0 0.256943 2.329311 -0.071705 5 6 0 1.447535 1.539332 -0.017449 6 6 0 2.842529 1.773314 0.095196 7 7 0 3.500077 0.664995 0.072762 8 7 0 2.579596 -0.326931 -0.057860 9 6 0 1.336465 0.166679 -0.101635 10 7 0 0.207608 -0.570992 -0.218335 11 6 0 -0.875143 0.126284 -0.243102 12 7 0 -0.871304 1.497581 -0.177414 13 1 0 2.128337 -2.260342 -0.404047 14 1 0 4.465577 -3.048929 -0.691622 15 1 0 4.129504 -1.713039 -1.784292 16 1 0 5.058400 -1.431353 -0.312652 17 1 0 3.292134 -2.949395 1.470014 18 7 0 -2.072771 -0.519738 -0.377930 19 1 0 3.353071 2.710370 0.181765 20 1 0 -1.722721 1.997294 -0.306163 21 8 0 0.116135 3.520416 -0.053458 22 6 0 -3.123163 -0.113103 0.213716 23 7 0 -4.319124 -0.683672 0.067709 24 1 0 -3.127643 0.727947 0.895010 25 6 0 -4.496441 -1.862603 -0.767633 26 6 0 -5.476914 -0.206256 0.795750 27 1 0 -5.199898 -2.532044 -0.288188 28 1 0 -3.550600 -2.361541 -0.895112 29 1 0 -4.886415 -1.584912 -1.741153 30 1 0 -5.830318 -0.959089 1.492210 31 1 0 -6.282299 0.033066 0.109899 32 1 0 -5.227114 0.686615 1.352412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7197500 0.2214040 0.1778674 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.6020976032 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001593 -0.000112 0.000926 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.245424551 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834604 -0.000830191 -0.000679094 2 6 -0.000104814 0.000170458 0.000070867 3 8 -0.000411093 0.000439173 0.000866723 4 6 -0.001370119 0.000382202 0.001215410 5 6 0.000504615 -0.000497722 -0.000964224 6 6 -0.000274244 0.000744649 0.001468405 7 7 0.000308706 -0.000463763 -0.001624957 8 7 -0.000919427 0.000884812 0.000759341 9 6 -0.001189593 -0.001042994 0.000055100 10 7 0.000785730 0.001609806 -0.001138446 11 6 -0.003198823 -0.002799531 -0.000527526 12 7 0.001004143 0.000766597 -0.000493236 13 1 0.000111594 -0.000042875 0.000046753 14 1 0.000023742 -0.000091766 0.000008632 15 1 0.000049221 0.000073169 -0.000032300 16 1 -0.000008803 -0.000079334 0.000032598 17 1 0.000270328 -0.000147444 -0.000157154 18 7 0.003980752 0.002320868 0.002076206 19 1 0.000045448 -0.000058197 0.000077227 20 1 0.000629967 0.000693951 0.000606429 21 8 0.001318311 -0.000824875 -0.000773593 22 6 -0.001927539 0.000602702 0.000460824 23 7 0.002527443 -0.002096503 -0.002432401 24 1 -0.000299837 -0.000630849 -0.000475721 25 6 -0.002891953 0.001414582 -0.000008990 26 6 -0.000080413 -0.000102838 0.001323496 27 1 -0.000021311 -0.000221951 -0.000126532 28 1 -0.000241870 -0.000318057 0.000266487 29 1 0.000509624 0.000030628 0.000204305 30 1 0.000084276 -0.000004372 -0.000113916 31 1 -0.000076324 -0.000000744 -0.000002431 32 1 0.000027658 0.000120411 0.000011718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980752 RMS 0.001058375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005453533 RMS 0.000677825 Search for a local minimum. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -8.05D-04 DEPred=-6.12D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.4000D+00 5.6817D-01 Trust test= 1.32D+00 RLast= 1.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00231 0.00738 0.00937 0.01091 Eigenvalues --- 0.01178 0.01237 0.01333 0.01523 0.01550 Eigenvalues --- 0.01819 0.01950 0.01991 0.02081 0.02145 Eigenvalues --- 0.02417 0.02536 0.02676 0.04163 0.05114 Eigenvalues --- 0.05240 0.05506 0.05587 0.05662 0.06392 Eigenvalues --- 0.07400 0.07429 0.07465 0.07627 0.08463 Eigenvalues --- 0.15311 0.15764 0.15852 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16020 Eigenvalues --- 0.16043 0.16128 0.16354 0.17817 0.19935 Eigenvalues --- 0.22206 0.23436 0.23634 0.24159 0.24597 Eigenvalues --- 0.24822 0.24946 0.24977 0.25050 0.25803 Eigenvalues --- 0.26072 0.27599 0.28804 0.33414 0.33496 Eigenvalues --- 0.33644 0.33678 0.33894 0.33952 0.33981 Eigenvalues --- 0.34002 0.34099 0.34111 0.34346 0.34924 Eigenvalues --- 0.36653 0.36762 0.37309 0.37688 0.38461 Eigenvalues --- 0.39987 0.41280 0.42769 0.43939 0.46986 Eigenvalues --- 0.47329 0.47853 0.48600 0.49404 0.51180 Eigenvalues --- 0.58513 0.67037 0.69467 0.72009 0.93830 RFO step: Lambda=-1.00309400D-03 EMin= 2.01499861D-03 Quartic linear search produced a step of 0.55932. Iteration 1 RMS(Cart)= 0.13006670 RMS(Int)= 0.00622284 Iteration 2 RMS(Cart)= 0.01600295 RMS(Int)= 0.00009695 Iteration 3 RMS(Cart)= 0.00015743 RMS(Int)= 0.00007599 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87122 0.00001 -0.00057 -0.00036 -0.00093 2.87029 R2 2.64933 -0.00076 -0.00125 -0.00177 -0.00301 2.64631 R3 2.71388 0.00090 0.00212 0.00204 0.00416 2.71804 R4 2.04348 0.00007 0.00043 0.00005 0.00048 2.04396 R5 2.05294 0.00007 0.00016 0.00015 0.00031 2.05325 R6 2.04789 0.00001 -0.00000 -0.00015 -0.00016 2.04773 R7 2.04215 0.00005 0.00019 -0.00004 0.00015 2.04230 R8 1.79024 0.00032 0.00159 -0.00067 0.00092 1.79117 R9 2.70206 0.00020 0.00240 0.00205 0.00444 2.70650 R10 2.65632 0.00034 0.00441 0.00107 0.00551 2.66183 R11 2.26680 -0.00159 0.00008 0.00078 0.00086 2.26766 R12 2.68144 -0.00003 0.00020 0.00036 0.00055 2.68200 R13 2.60727 -0.00031 -0.00003 -0.00049 -0.00053 2.60674 R14 2.43565 0.00030 0.00008 0.00052 0.00060 2.43625 R15 2.02317 -0.00003 0.00004 -0.00006 -0.00002 2.02315 R16 2.56910 -0.00028 -0.00033 -0.00024 -0.00057 2.56853 R17 2.52895 -0.00023 -0.00079 -0.00010 -0.00089 2.52805 R18 2.55784 0.00109 0.00322 0.00332 0.00651 2.56435 R19 2.43412 -0.00109 -0.00116 -0.00285 -0.00401 2.43012 R20 2.59436 -0.00115 -0.00170 -0.00374 -0.00542 2.58894 R21 2.58405 0.00158 0.00735 0.00471 0.01207 2.59612 R22 1.88139 0.00056 0.00026 0.00180 0.00206 1.88345 R23 2.40428 -0.00008 -0.00106 0.00121 0.00014 2.40442 R24 2.51922 -0.00063 -0.00588 0.01399 0.00812 2.52734 R25 2.04540 0.00038 0.00004 0.00046 0.00049 2.04590 R26 2.75091 -0.00235 -0.00431 -0.00318 -0.00749 2.74342 R27 2.73746 -0.00084 -0.00118 0.00152 0.00034 2.73780 R28 2.04656 0.00003 -0.00023 0.00070 0.00047 2.04703 R29 2.03513 0.00036 0.00187 -0.00039 0.00148 2.03660 R30 2.05010 0.00023 0.00021 0.00028 0.00049 2.05059 R31 2.04990 0.00014 0.00014 0.00122 0.00136 2.05127 R32 2.04956 -0.00002 -0.00042 -0.00109 -0.00151 2.04805 R33 2.04361 -0.00003 0.00054 -0.00009 0.00046 2.04407 A1 1.94923 0.00017 0.00132 0.00062 0.00194 1.95117 A2 1.94716 -0.00010 -0.00124 -0.00079 -0.00204 1.94512 A3 1.93111 -0.00011 -0.00070 -0.00085 -0.00155 1.92956 A4 1.87410 -0.00016 -0.00006 -0.00169 -0.00174 1.87236 A5 1.91717 0.00005 0.00040 0.00116 0.00156 1.91873 A6 1.84123 0.00015 0.00025 0.00160 0.00185 1.84308 A7 1.90953 0.00006 0.00033 0.00056 0.00089 1.91042 A8 1.93356 -0.00014 -0.00043 -0.00093 -0.00136 1.93220 A9 1.92517 0.00011 0.00097 0.00086 0.00183 1.92700 A10 1.88910 0.00002 -0.00039 -0.00011 -0.00051 1.88859 A11 1.90203 -0.00008 -0.00066 -0.00065 -0.00130 1.90073 A12 1.90383 0.00003 0.00015 0.00024 0.00039 1.90422 A13 1.90619 0.00016 0.00166 -0.00035 0.00130 1.90749 A14 1.92227 0.00009 -0.00136 -0.00181 -0.00316 1.91910 A15 2.27282 0.00018 0.00131 0.00100 0.00229 2.27511 A16 2.08802 -0.00027 0.00002 0.00094 0.00094 2.08896 A17 2.38986 -0.00013 -0.00016 -0.00260 -0.00275 2.38711 A18 2.07181 0.00004 0.00007 0.00297 0.00300 2.07481 A19 1.82145 0.00008 0.00007 -0.00042 -0.00036 1.82109 A20 1.93732 -0.00025 -0.00011 -0.00036 -0.00050 1.93682 A21 2.23898 0.00021 0.00167 0.00099 0.00266 2.24163 A22 2.10686 0.00005 -0.00155 -0.00058 -0.00213 2.10473 A23 1.85840 0.00006 -0.00037 0.00058 0.00018 1.85858 A24 2.11820 -0.00013 -0.00133 -0.00014 -0.00148 2.11672 A25 2.21444 0.00012 0.00034 0.00029 0.00063 2.21506 A26 1.94224 0.00000 0.00071 -0.00090 -0.00021 1.94203 A27 1.86521 0.00011 -0.00031 0.00108 0.00076 1.86598 A28 2.23268 -0.00040 0.00056 -0.00115 -0.00065 2.23203 A29 2.18526 0.00029 -0.00026 0.00005 -0.00020 2.18506 A30 1.99072 -0.00030 -0.00107 -0.00536 -0.00646 1.98425 A31 2.13819 0.00108 0.00176 0.00935 0.01097 2.14916 A32 2.07415 0.00084 0.00257 0.01307 0.01549 2.08964 A33 2.07038 -0.00192 -0.00455 -0.02130 -0.02601 2.04438 A34 2.21038 -0.00051 0.00016 -0.00374 -0.00368 2.20670 A35 1.98138 0.00076 0.00415 0.01300 0.01695 1.99833 A36 2.08607 -0.00028 -0.00467 -0.01175 -0.01651 2.06956 A37 2.12496 -0.00545 -0.00534 -0.03114 -0.03648 2.08848 A38 2.15667 -0.00086 -0.00317 0.00990 0.00671 2.16339 A39 2.14655 0.00004 0.00254 -0.01625 -0.01372 2.13284 A40 1.97991 0.00082 0.00064 0.00643 0.00705 1.98696 A41 2.11618 -0.00119 -0.00358 0.00436 0.00078 2.11695 A42 2.11872 0.00079 -0.00187 -0.00074 -0.00262 2.11611 A43 2.04649 0.00043 0.00515 -0.00364 0.00149 2.04797 A44 1.90254 -0.00015 0.00032 -0.00045 -0.00015 1.90239 A45 1.91362 -0.00048 -0.00277 -0.00128 -0.00405 1.90957 A46 1.92989 0.00084 0.00396 0.00251 0.00646 1.93635 A47 1.91400 0.00011 -0.00210 -0.00231 -0.00443 1.90957 A48 1.89864 -0.00014 0.00169 0.00088 0.00254 1.90118 A49 1.90506 -0.00019 -0.00107 0.00062 -0.00044 1.90462 A50 1.93300 0.00003 -0.00016 0.00530 0.00513 1.93814 A51 1.92667 -0.00002 -0.00133 -0.00577 -0.00711 1.91956 A52 1.92430 0.00011 -0.00031 -0.00015 -0.00047 1.92383 A53 1.89359 0.00000 0.00108 0.00035 0.00144 1.89503 A54 1.89417 -0.00002 0.00053 0.00157 0.00209 1.89626 A55 1.89110 -0.00011 0.00026 -0.00130 -0.00106 1.89003 D1 1.08579 0.00009 0.00066 -0.00099 -0.00033 1.08546 D2 -3.11609 0.00006 0.00012 -0.00135 -0.00123 -3.11732 D3 -1.00630 0.00008 0.00067 -0.00108 -0.00042 -1.00672 D4 -3.09983 -0.00007 0.00064 -0.00327 -0.00263 -3.10246 D5 -1.01852 -0.00009 0.00010 -0.00363 -0.00353 -1.02205 D6 1.09127 -0.00008 0.00065 -0.00336 -0.00272 1.08855 D7 -1.05569 -0.00002 -0.00028 -0.00232 -0.00259 -1.05829 D8 1.02561 -0.00004 -0.00082 -0.00267 -0.00349 1.02212 D9 3.13540 -0.00003 -0.00028 -0.00241 -0.00268 3.13272 D10 -1.04827 -0.00010 -0.00384 -0.01023 -0.01407 -1.06235 D11 3.09501 0.00002 -0.00308 -0.00850 -0.01158 3.08343 D12 1.10115 -0.00009 -0.00354 -0.01006 -0.01360 1.08755 D13 -0.74983 -0.00023 -0.00178 -0.00128 -0.00307 -0.75289 D14 2.54227 -0.00010 0.00067 0.00560 0.00627 2.54854 D15 1.39136 -0.00019 -0.00096 -0.00213 -0.00309 1.38826 D16 -1.59972 -0.00006 0.00150 0.00474 0.00624 -1.59348 D17 -2.84764 -0.00013 -0.00040 -0.00081 -0.00121 -2.84885 D18 0.44446 -0.00000 0.00205 0.00607 0.00812 0.45258 D19 -3.13209 -0.00018 -0.00686 -0.00679 -0.01368 3.13741 D20 0.02425 0.00003 -0.00391 -0.00071 -0.00458 0.01967 D21 0.02371 -0.00041 -0.00450 -0.01820 -0.02262 0.00109 D22 -3.10313 -0.00020 -0.00155 -0.01212 -0.01352 -3.11665 D23 -0.01658 -0.00006 0.00233 -0.01331 -0.01087 -0.02744 D24 -3.04564 0.00026 0.00645 0.01338 0.02022 -3.02543 D25 3.11254 0.00015 0.00027 -0.00329 -0.00301 3.10953 D26 0.08347 0.00047 0.00439 0.02341 0.02807 0.11154 D27 -3.12175 -0.00024 -0.00012 -0.00173 -0.00180 -3.12355 D28 0.01104 0.00014 0.00082 0.00624 0.00710 0.01814 D29 0.00649 -0.00043 -0.00279 -0.00721 -0.01000 -0.00352 D30 3.13928 -0.00005 -0.00185 0.00076 -0.00110 3.13818 D31 3.11751 -0.00005 -0.00186 -0.00107 -0.00299 3.11451 D32 -0.01498 0.00004 0.00279 0.00146 0.00417 -0.01081 D33 -0.01369 0.00011 0.00021 0.00324 0.00347 -0.01022 D34 3.13701 0.00019 0.00487 0.00577 0.01063 -3.13554 D35 0.00335 0.00056 0.00413 0.00803 0.01217 0.01552 D36 -3.13021 0.00022 0.00326 0.00075 0.00404 -3.12617 D37 -3.02516 -0.00040 -0.00195 -0.00013 -0.00209 -3.02725 D38 -0.01265 -0.00050 -0.00405 -0.00595 -0.01000 -0.02265 D39 3.02051 0.00010 -0.00010 -0.00485 -0.00496 3.01555 D40 -0.12987 0.00001 -0.00459 -0.00729 -0.01189 -0.14176 D41 0.01676 0.00023 0.00229 0.00141 0.00369 0.02045 D42 -3.13363 0.00014 -0.00220 -0.00104 -0.00323 -3.13685 D43 -0.00729 -0.00009 0.00075 0.01130 0.01201 0.00472 D44 -3.13822 0.00002 0.00620 0.01426 0.02039 -3.11783 D45 0.01690 0.00007 -0.00263 -0.02467 -0.02735 -0.01045 D46 3.12538 0.00009 -0.01313 0.01507 0.00241 3.12779 D47 -0.00486 -0.00000 0.00108 0.02846 0.02957 0.02471 D48 3.01814 -0.00028 -0.00276 0.00178 -0.00069 3.01745 D49 -3.11340 -0.00007 0.01150 -0.01182 -0.00021 -3.11362 D50 -0.09041 -0.00035 0.00767 -0.03850 -0.03046 -0.12087 D51 2.51695 -0.00200 -0.02764 -0.18103 -0.20866 2.30829 D52 -0.65645 -0.00192 -0.03768 -0.14230 -0.18000 -0.83645 D53 3.09494 0.00031 0.03195 0.00047 0.03245 3.12739 D54 -0.05779 -0.00071 0.03293 0.00917 0.04207 -0.01572 D55 0.03343 -0.00099 -0.00331 -0.00152 -0.00484 0.02859 D56 3.10882 -0.00043 -0.00905 -0.00203 -0.01104 3.09778 D57 -3.09798 -0.00005 -0.00423 -0.00934 -0.01361 -3.11159 D58 -0.02259 0.00051 -0.00997 -0.00985 -0.01981 -0.04240 D59 2.46421 -0.00006 -0.02226 -0.04235 -0.06462 2.39958 D60 0.36883 0.00018 -0.01820 -0.03848 -0.05670 0.31214 D61 -1.73256 0.00019 -0.01761 -0.04002 -0.05762 -1.79019 D62 -0.61382 -0.00062 -0.01655 -0.04196 -0.05850 -0.67233 D63 -2.70919 -0.00038 -0.01249 -0.03809 -0.05058 -2.75977 D64 1.47259 -0.00037 -0.01190 -0.03963 -0.05151 1.42109 D65 -2.00307 -0.00026 0.02819 0.06251 0.09070 -1.91237 D66 2.18254 -0.00027 0.02781 0.06241 0.09024 2.27278 D67 0.09368 -0.00019 0.02854 0.06780 0.09634 0.19002 D68 1.07486 0.00022 0.02242 0.06231 0.08472 1.15958 D69 -1.02272 0.00021 0.02204 0.06221 0.08426 -0.93846 D70 -3.11158 0.00029 0.02277 0.06760 0.09036 -3.02122 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.554291 0.001800 NO RMS Displacement 0.137146 0.001200 NO Predicted change in Energy=-6.787836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.067063 -5.058995 1.577698 2 6 0 6.992012 -6.124915 2.657152 3 8 0 6.976967 -5.611641 0.294149 4 6 0 4.536483 -0.912029 1.323531 5 6 0 4.768023 -2.308708 1.540158 6 6 0 3.991330 -3.443363 1.891697 7 7 0 4.727467 -4.498404 1.975647 8 7 0 5.999977 -4.103306 1.707199 9 6 0 6.053337 -2.796408 1.426400 10 7 0 7.180654 -2.109234 1.112730 11 6 0 6.981660 -0.855050 0.909942 12 7 0 5.745328 -0.270305 0.990396 13 1 0 7.981315 -4.488491 1.670238 14 1 0 7.833023 -6.804984 2.553392 15 1 0 7.038835 -5.676373 3.642463 16 1 0 6.073638 -6.687612 2.567958 17 1 0 7.699833 -6.209706 0.159276 18 7 0 8.042020 -0.038434 0.599916 19 1 0 2.938375 -3.497462 2.077598 20 1 0 5.682398 0.722358 0.926897 21 8 0 3.523098 -0.272853 1.390539 22 6 0 7.948770 0.770873 -0.377449 23 7 0 8.919926 1.614020 -0.744357 24 1 0 7.059840 0.832970 -0.992315 25 6 0 10.196583 1.640180 -0.053667 26 6 0 8.771486 2.473590 -1.901105 27 1 0 10.991644 1.720018 -0.785044 28 1 0 10.317959 0.729234 0.509302 29 1 0 10.254316 2.486623 0.622866 30 1 0 9.421107 2.154280 -2.709998 31 1 0 9.023209 3.494533 -1.638627 32 1 0 7.748325 2.455595 -2.251580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518894 0.000000 3 O 1.400369 2.418152 0.000000 4 C 4.864747 5.914588 5.394622 0.000000 5 C 3.584840 4.556012 4.164293 1.432219 0.000000 6 C 3.488409 4.096430 4.020897 2.650973 1.419251 7 N 2.438511 2.870218 3.021090 3.650180 2.232950 8 N 1.438327 2.444064 2.286110 3.531751 2.183162 9 C 2.483914 3.670806 3.171848 2.421222 1.379429 10 N 2.988342 4.306567 3.602557 2.910220 2.458307 11 C 4.257505 5.551966 4.796288 2.480563 2.722220 12 N 5.002345 6.213594 5.525537 1.408579 2.326467 13 H 1.081617 2.151884 2.040540 4.977766 3.885051 14 H 2.141764 1.086535 2.694640 6.863429 5.535104 15 H 2.155274 1.083615 3.349511 5.859880 4.573559 16 H 2.149396 1.080738 2.672812 6.104818 4.683568 17 H 1.932991 2.597611 0.947844 6.279145 5.071502 18 N 5.206979 6.509991 5.682294 3.684505 4.093562 19 H 4.442335 4.865323 4.894963 3.131618 2.247129 20 H 5.980375 7.182898 6.495831 2.035107 3.224830 21 O 5.958345 6.919849 6.452437 1.199994 2.391010 22 C 6.211873 7.594477 6.490911 4.167636 4.824747 23 N 7.304394 8.670538 7.554056 5.465497 6.151837 24 H 6.428085 7.857186 6.572280 3.843890 4.640688 25 C 7.571935 8.826920 7.942028 6.359809 6.899511 26 C 8.470359 9.893358 8.567987 6.308403 7.123228 27 H 8.181681 9.454562 8.428257 7.283053 7.769855 28 H 6.724091 7.915463 7.170441 6.064832 6.410425 29 H 8.246614 9.430775 8.742479 6.688451 7.344115 30 H 8.715343 10.161293 8.678033 7.037838 7.722259 31 H 9.345271 10.729084 9.531271 6.951465 7.866948 32 H 8.461474 9.914273 8.494470 5.868410 6.779237 6 7 8 9 10 6 C 0.000000 7 N 1.289208 0.000000 8 N 2.122316 1.359209 0.000000 9 C 2.210639 2.226296 1.337788 0.000000 10 N 3.543794 3.531414 2.392428 1.356997 0.000000 11 C 4.074957 4.414877 3.485754 2.213003 1.285962 12 N 3.735926 4.459100 3.907754 2.581892 2.335977 13 H 4.130534 3.268164 2.018770 2.576761 2.571524 14 H 5.147519 3.911340 3.372709 4.528363 4.954913 15 H 4.163989 3.083555 2.701669 3.765148 4.375402 16 H 3.913884 2.637355 2.724880 4.055248 4.929981 17 H 4.940337 3.881072 3.118092 3.995892 4.241755 18 N 5.447047 5.724528 4.681794 3.499194 2.300683 19 H 1.070607 2.052590 3.142872 3.258607 4.566736 20 H 4.598236 5.410002 4.898649 3.573348 3.208928 21 O 3.243845 4.432622 4.572480 3.573756 4.102096 22 C 6.210486 6.609019 5.648112 4.424029 3.332515 23 N 7.537702 7.895369 6.871975 5.690465 4.509596 24 H 6.001691 6.532404 5.725164 4.476116 3.619720 25 C 8.254211 8.468267 7.328013 6.248232 4.951204 26 C 8.499739 8.943825 7.997292 6.799523 5.711062 27 H 9.101089 9.248248 8.064683 7.048082 5.726112 28 H 7.703753 7.793072 6.590400 5.608764 4.273607 29 H 8.717777 9.009254 7.918480 6.797375 5.550609 30 H 9.054926 9.393814 8.388870 7.277430 6.149019 31 H 9.269163 9.767467 8.835249 7.602004 6.509007 32 H 8.128927 8.680618 7.857978 6.632047 5.698991 11 12 13 14 15 11 C 0.000000 12 N 1.370006 0.000000 13 H 3.844379 4.822334 0.000000 14 H 6.231169 7.035870 2.483565 0.000000 15 H 5.542120 6.158911 2.487771 1.758003 0.000000 16 H 6.131256 6.616518 3.046517 1.763356 1.763171 17 H 5.454504 6.307720 2.307557 2.470605 3.585241 18 N 1.373806 2.341161 4.577366 7.045988 6.484584 19 H 4.969297 4.413109 5.155513 5.926522 4.900023 20 H 2.043670 0.996681 5.743737 7.995721 7.082230 21 O 3.539997 2.257969 6.142111 7.911790 6.828587 22 C 2.288297 2.794675 5.644022 8.123844 7.652101 23 N 3.548223 4.078986 6.629622 9.106928 8.713926 24 H 2.544427 2.622271 6.021316 8.456252 7.990817 25 C 4.182158 4.955168 6.740910 9.148987 8.784343 26 C 4.710129 5.004736 7.864441 10.335144 10.007753 27 H 5.058056 5.885355 7.323665 9.684921 9.483360 28 H 3.715019 4.705262 5.833724 8.192537 7.848640 29 H 4.686093 5.297801 7.410515 9.794057 9.278565 30 H 5.301975 5.751773 8.086153 10.511599 10.360893 31 H 5.438934 5.641832 8.704182 11.183453 10.767226 32 H 4.641483 4.685396 7.978425 10.433276 10.068367 16 17 18 19 20 16 H 0.000000 17 H 2.945277 0.000000 18 N 7.208279 6.196439 0.000000 19 H 4.499709 5.805834 6.340001 0.000000 20 H 7.599593 7.260358 2.500708 5.163396 0.000000 21 O 7.002907 7.362564 4.593549 3.348441 2.422392 22 C 8.235323 7.005607 1.272366 7.024955 2.615361 23 N 9.380292 7.969684 2.303995 8.358805 3.750965 24 H 8.378979 7.164847 2.063788 6.720378 2.364944 25 C 9.655243 8.240134 2.808391 9.144355 4.709753 26 C 10.544124 8.988506 3.619046 9.247093 4.539480 27 H 10.301342 8.637608 3.702776 10.013588 5.666936 28 H 8.789877 7.424688 2.403628 8.647704 4.654338 29 H 10.267815 9.075595 3.357185 9.562871 4.909939 30 H 10.827808 9.008429 4.203024 9.843225 5.408822 31 H 11.404885 9.957712 4.296005 9.986167 5.042607 32 H 10.470470 8.994554 3.799666 8.792968 4.168319 21 22 23 24 25 21 O 0.000000 22 C 4.878700 0.000000 23 N 6.102772 1.337409 0.000000 24 H 4.405608 1.082642 2.032595 0.000000 25 C 7.090898 2.431706 1.451754 3.372211 0.000000 26 C 6.776684 2.428505 1.448780 2.539147 2.477600 27 H 8.030185 3.213424 2.074826 4.035951 1.083240 28 H 6.924659 2.530044 2.075814 3.589005 1.077724 29 H 7.315280 3.043019 2.100316 3.943102 1.085125 30 H 7.582341 3.085835 2.099240 3.204977 2.814562 31 H 7.322586 3.187995 2.084878 3.369934 2.706941 32 H 6.209831 2.528010 2.086294 2.166257 3.389645 26 27 28 29 30 26 C 0.000000 27 H 2.596645 0.000000 28 H 3.353270 1.763756 0.000000 29 H 2.927351 1.764525 1.762203 0.000000 30 H 1.085483 2.522027 3.633042 3.451474 0.000000 31 H 1.083781 2.784285 3.733210 2.765114 1.761373 32 H 1.081673 3.634683 4.147989 3.813580 1.760437 31 32 31 H 0.000000 32 H 1.755116 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.936346 -1.724244 0.019760 2 6 0 4.239319 -1.991293 -0.713715 3 8 0 3.023940 -2.063586 1.375565 4 6 0 0.259438 2.336720 -0.072461 5 6 0 1.444236 1.535245 -0.000769 6 6 0 2.837705 1.760452 0.146880 7 7 0 3.489404 0.648251 0.128061 8 7 0 2.568563 -0.335490 -0.050133 9 6 0 1.329768 0.165341 -0.115168 10 7 0 0.198605 -0.565236 -0.283003 11 6 0 -0.871490 0.145478 -0.342004 12 7 0 -0.870522 1.511110 -0.232625 13 1 0 2.121989 -2.264496 -0.443755 14 1 0 4.465626 -3.053279 -0.674589 15 1 0 4.159782 -1.700161 -1.754453 16 1 0 5.049649 -1.443451 -0.254117 17 1 0 3.215045 -2.988548 1.455140 18 7 0 -2.087043 -0.467432 -0.526699 19 1 0 3.352744 2.691853 0.262753 20 1 0 -1.722066 2.002981 -0.394827 21 8 0 0.122885 3.527857 -0.022144 22 6 0 -3.070268 -0.152937 0.217127 23 7 0 -4.292933 -0.682700 0.102666 24 1 0 -2.982759 0.578592 1.010424 25 6 0 -4.581378 -1.707316 -0.884528 26 6 0 -5.357254 -0.320852 1.016586 27 1 0 -5.198719 -2.472048 -0.429024 28 1 0 -3.658128 -2.147546 -1.224079 29 1 0 -5.109640 -1.288799 -1.734986 30 1 0 -5.600147 -1.146186 1.678478 31 1 0 -6.247339 -0.050937 0.460281 32 1 0 -5.061685 0.528761 1.617262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7117612 0.2226451 0.1797582 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.3347823270 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009282 -0.001271 0.001682 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.246067084 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112945 0.000204855 0.000042162 2 6 0.000041281 -0.000304466 0.000310756 3 8 0.000153880 -0.000315602 -0.000121134 4 6 -0.001134324 0.001871480 -0.000037418 5 6 -0.000270180 0.001099433 -0.000032673 6 6 -0.000126885 -0.000195182 -0.000314077 7 7 0.000369870 0.000177819 0.000005279 8 7 -0.000156833 0.000047102 -0.000468956 9 6 0.000657387 -0.000229929 0.000617915 10 7 -0.000586904 0.000671011 0.001488285 11 6 -0.000721196 -0.000064931 -0.005396060 12 7 -0.001215038 -0.000312944 0.002250211 13 1 -0.000185643 0.000169274 -0.000062345 14 1 0.000018502 0.000080285 -0.000081452 15 1 -0.000011322 0.000027040 0.000076551 16 1 -0.000007414 0.000102064 -0.000036880 17 1 -0.000152159 0.000168018 0.000005109 18 7 0.002096778 0.000452503 0.000881819 19 1 0.000030213 0.000239026 -0.000063139 20 1 -0.000659374 -0.000314212 0.000650345 21 8 0.003073046 -0.002306317 -0.000151667 22 6 0.000447145 0.001964807 0.000988623 23 7 -0.002136328 -0.002945094 -0.000616694 24 1 0.000853286 -0.000223558 -0.001186799 25 6 -0.000912580 -0.001078898 -0.000299431 26 6 -0.000251555 -0.000425489 0.001714182 27 1 0.000560696 0.000190185 0.000192563 28 1 0.000036686 0.000292251 0.000201439 29 1 0.000057310 0.000363573 -0.000251944 30 1 0.000164929 0.000160784 0.000125754 31 1 -0.000156773 0.000400395 -0.000245520 32 1 0.000236441 0.000034719 -0.000184803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396060 RMS 0.000998681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832090 RMS 0.000656824 Search for a local minimum. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -6.43D-04 DEPred=-6.79D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.4000D+00 1.1915D+00 Trust test= 9.47D-01 RLast= 3.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00235 0.00610 0.00920 0.01095 Eigenvalues --- 0.01186 0.01238 0.01290 0.01367 0.01550 Eigenvalues --- 0.01819 0.01980 0.02062 0.02141 0.02329 Eigenvalues --- 0.02493 0.02563 0.02724 0.04111 0.05098 Eigenvalues --- 0.05247 0.05502 0.05591 0.05657 0.06224 Eigenvalues --- 0.07372 0.07395 0.07513 0.07744 0.08467 Eigenvalues --- 0.15364 0.15725 0.15886 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16025 Eigenvalues --- 0.16094 0.16137 0.16703 0.17825 0.19945 Eigenvalues --- 0.21944 0.23251 0.23651 0.24292 0.24640 Eigenvalues --- 0.24842 0.24957 0.24970 0.25047 0.25387 Eigenvalues --- 0.26227 0.27600 0.30580 0.33412 0.33497 Eigenvalues --- 0.33643 0.33676 0.33877 0.33953 0.33956 Eigenvalues --- 0.33994 0.34086 0.34117 0.34263 0.34867 Eigenvalues --- 0.36719 0.36986 0.37688 0.38067 0.38474 Eigenvalues --- 0.39982 0.41111 0.42303 0.43984 0.46944 Eigenvalues --- 0.47146 0.47844 0.48330 0.49075 0.51279 Eigenvalues --- 0.58508 0.66351 0.69440 0.71910 0.96066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-5.70030689D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42018 -0.42018 Iteration 1 RMS(Cart)= 0.07094291 RMS(Int)= 0.00199212 Iteration 2 RMS(Cart)= 0.00399574 RMS(Int)= 0.00010284 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00010267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87029 0.00026 -0.00039 0.00045 0.00006 2.87035 R2 2.64631 0.00016 -0.00127 -0.00009 -0.00136 2.64495 R3 2.71804 -0.00029 0.00175 0.00002 0.00177 2.71981 R4 2.04396 -0.00007 0.00020 -0.00026 -0.00006 2.04390 R5 2.05325 -0.00003 0.00013 -0.00013 -0.00000 2.05325 R6 2.04773 0.00008 -0.00007 0.00010 0.00004 2.04777 R7 2.04230 -0.00004 0.00006 -0.00019 -0.00012 2.04217 R8 1.79117 -0.00022 0.00039 -0.00049 -0.00010 1.79106 R9 2.70650 -0.00131 0.00187 -0.00116 0.00065 2.70715 R10 2.66183 -0.00161 0.00231 -0.00092 0.00142 2.66325 R11 2.26766 -0.00383 0.00036 -0.00189 -0.00153 2.26613 R12 2.68200 -0.00021 0.00023 -0.00033 -0.00010 2.68190 R13 2.60674 -0.00035 -0.00022 -0.00028 -0.00058 2.60617 R14 2.43625 0.00003 0.00025 0.00017 0.00042 2.43667 R15 2.02315 -0.00005 -0.00001 -0.00010 -0.00010 2.02305 R16 2.56853 -0.00024 -0.00024 -0.00071 -0.00094 2.56759 R17 2.52805 -0.00035 -0.00038 -0.00082 -0.00119 2.52686 R18 2.56435 -0.00070 0.00274 -0.00033 0.00238 2.56674 R19 2.43012 -0.00042 -0.00168 -0.00011 -0.00173 2.42839 R20 2.58894 0.00068 -0.00228 -0.00014 -0.00234 2.58660 R21 2.59612 -0.00001 0.00507 0.00186 0.00693 2.60305 R22 1.88345 -0.00031 0.00087 -0.00028 0.00059 1.88405 R23 2.40442 -0.00106 0.00006 -0.00283 -0.00277 2.40165 R24 2.52734 -0.00381 0.00341 -0.00679 -0.00338 2.52396 R25 2.04590 -0.00004 0.00021 -0.00045 -0.00024 2.04566 R26 2.74342 -0.00031 -0.00315 -0.00041 -0.00356 2.73986 R27 2.73780 -0.00102 0.00014 -0.00179 -0.00165 2.73615 R28 2.04703 0.00030 0.00020 0.00056 0.00076 2.04778 R29 2.03660 -0.00014 0.00062 -0.00046 0.00016 2.03677 R30 2.05059 0.00013 0.00021 0.00048 0.00069 2.05127 R31 2.05127 -0.00004 0.00057 -0.00051 0.00006 2.05133 R32 2.04805 0.00028 -0.00063 0.00076 0.00013 2.04818 R33 2.04407 -0.00016 0.00019 -0.00010 0.00010 2.04416 A1 1.95117 -0.00006 0.00081 0.00079 0.00160 1.95277 A2 1.94512 0.00009 -0.00086 0.00024 -0.00062 1.94450 A3 1.92956 0.00007 -0.00065 0.00020 -0.00045 1.92911 A4 1.87236 0.00007 -0.00073 0.00107 0.00034 1.87270 A5 1.91873 0.00003 0.00066 0.00036 0.00102 1.91975 A6 1.84308 -0.00019 0.00078 -0.00283 -0.00205 1.84102 A7 1.91042 -0.00014 0.00038 -0.00048 -0.00010 1.91032 A8 1.93220 0.00006 -0.00057 0.00024 -0.00033 1.93187 A9 1.92700 -0.00011 0.00077 -0.00053 0.00023 1.92724 A10 1.88859 0.00005 -0.00021 0.00022 0.00001 1.88859 A11 1.90073 0.00012 -0.00055 0.00042 -0.00012 1.90061 A12 1.90422 0.00002 0.00016 0.00015 0.00032 1.90453 A13 1.90749 0.00002 0.00055 0.00027 0.00082 1.90831 A14 1.91910 0.00052 -0.00133 0.00053 -0.00081 1.91830 A15 2.27511 -0.00062 0.00096 -0.00147 -0.00051 2.27460 A16 2.08896 0.00010 0.00040 0.00090 0.00129 2.09025 A17 2.38711 -0.00009 -0.00115 0.00022 -0.00087 2.38624 A18 2.07481 0.00005 0.00126 0.00010 0.00128 2.07608 A19 1.82109 0.00004 -0.00015 -0.00032 -0.00046 1.82063 A20 1.93682 -0.00010 -0.00021 0.00047 0.00020 1.93703 A21 2.24163 -0.00019 0.00112 -0.00086 0.00025 2.24188 A22 2.10473 0.00030 -0.00089 0.00040 -0.00050 2.10423 A23 1.85858 -0.00003 0.00008 -0.00064 -0.00059 1.85799 A24 2.11672 0.00011 -0.00062 -0.00007 -0.00068 2.11604 A25 2.21506 -0.00012 0.00026 0.00020 0.00046 2.21553 A26 1.94203 0.00002 -0.00009 0.00078 0.00067 1.94271 A27 1.86598 0.00007 0.00032 -0.00004 0.00027 1.86625 A28 2.23203 -0.00032 -0.00027 -0.00098 -0.00128 2.23075 A29 2.18506 0.00025 -0.00008 0.00101 0.00095 2.18601 A30 1.98425 0.00048 -0.00272 0.00150 -0.00106 1.98319 A31 2.14916 -0.00064 0.00461 -0.00125 0.00284 2.15201 A32 2.08964 -0.00125 0.00651 -0.00105 0.00468 2.09432 A33 2.04438 0.00189 -0.01093 0.00208 -0.00963 2.03475 A34 2.20670 -0.00008 -0.00155 0.00058 -0.00089 2.20581 A35 1.99833 -0.00070 0.00712 -0.00198 0.00500 2.00333 A36 2.06956 0.00077 -0.00694 0.00229 -0.00476 2.06479 A37 2.08848 0.00000 -0.01533 0.00079 -0.01453 2.07395 A38 2.16339 -0.00157 0.00282 -0.00255 0.00027 2.16366 A39 2.13284 0.00166 -0.00576 0.00594 0.00017 2.13300 A40 1.98696 -0.00010 0.00296 -0.00339 -0.00043 1.98653 A41 2.11695 -0.00057 0.00033 -0.00026 0.00001 2.11696 A42 2.11611 0.00066 -0.00110 0.00013 -0.00103 2.11508 A43 2.04797 -0.00007 0.00062 0.00147 0.00203 2.05001 A44 1.90239 0.00076 -0.00006 0.00403 0.00396 1.90635 A45 1.90957 0.00029 -0.00170 0.00286 0.00116 1.91073 A46 1.93635 -0.00045 0.00271 -0.00254 0.00017 1.93652 A47 1.90957 -0.00018 -0.00186 -0.00048 -0.00235 1.90721 A48 1.90118 -0.00041 0.00107 -0.00319 -0.00213 1.89905 A49 1.90462 -0.00001 -0.00018 -0.00070 -0.00088 1.90374 A50 1.93814 -0.00017 0.00216 -0.00168 0.00048 1.93862 A51 1.91956 0.00050 -0.00299 0.00331 0.00032 1.91989 A52 1.92383 0.00025 -0.00020 0.00145 0.00124 1.92507 A53 1.89503 -0.00023 0.00060 -0.00143 -0.00083 1.89420 A54 1.89626 -0.00007 0.00088 -0.00095 -0.00008 1.89618 A55 1.89003 -0.00030 -0.00045 -0.00077 -0.00122 1.88881 D1 1.08546 -0.00003 -0.00014 -0.00163 -0.00177 1.08369 D2 -3.11732 -0.00002 -0.00052 -0.00152 -0.00203 -3.11935 D3 -1.00672 -0.00003 -0.00018 -0.00152 -0.00170 -1.00842 D4 -3.10246 0.00007 -0.00111 0.00044 -0.00066 -3.10312 D5 -1.02205 0.00008 -0.00148 0.00056 -0.00092 -1.02298 D6 1.08855 0.00008 -0.00114 0.00055 -0.00059 1.08795 D7 -1.05829 -0.00007 -0.00109 -0.00279 -0.00388 -1.06217 D8 1.02212 -0.00006 -0.00147 -0.00268 -0.00414 1.01798 D9 3.13272 -0.00006 -0.00113 -0.00268 -0.00381 3.12891 D10 -1.06235 -0.00001 -0.00591 -0.00177 -0.00768 -1.07003 D11 3.08343 -0.00012 -0.00486 -0.00327 -0.00814 3.07530 D12 1.08755 0.00006 -0.00571 -0.00071 -0.00642 1.08113 D13 -0.75289 -0.00006 -0.00129 -0.00409 -0.00538 -0.75827 D14 2.54854 -0.00013 0.00263 -0.01194 -0.00931 2.53924 D15 1.38826 -0.00004 -0.00130 -0.00225 -0.00355 1.38472 D16 -1.59348 -0.00011 0.00262 -0.01010 -0.00748 -1.60096 D17 -2.84885 -0.00007 -0.00051 -0.00272 -0.00323 -2.85209 D18 0.45258 -0.00014 0.00341 -0.01057 -0.00716 0.44542 D19 3.13741 0.00014 -0.00575 0.00401 -0.00172 3.13570 D20 0.01967 0.00025 -0.00193 0.00370 0.00182 0.02149 D21 0.00109 0.00016 -0.00950 0.01141 0.00192 0.00302 D22 -3.11665 0.00027 -0.00568 0.01110 0.00546 -3.11119 D23 -0.02744 0.00029 -0.00457 0.01684 0.01227 -0.01518 D24 -3.02543 0.00027 0.00849 0.00937 0.01795 -3.00747 D25 3.10953 0.00027 -0.00127 0.01035 0.00906 3.11859 D26 0.11154 0.00025 0.01179 0.00288 0.01475 0.12629 D27 -3.12355 0.00020 -0.00076 0.01398 0.01323 -3.11032 D28 0.01814 0.00007 0.00298 -0.00098 0.00202 0.02016 D29 -0.00352 0.00010 -0.00420 0.01427 0.01006 0.00654 D30 3.13818 -0.00003 -0.00046 -0.00069 -0.00116 3.13702 D31 3.11451 -0.00015 -0.00126 -0.00571 -0.00699 3.10752 D32 -0.01081 -0.00021 0.00175 -0.00530 -0.00356 -0.01437 D33 -0.01022 -0.00007 0.00146 -0.00594 -0.00448 -0.01470 D34 -3.13554 -0.00013 0.00447 -0.00552 -0.00104 -3.13659 D35 0.01552 -0.00009 0.00511 -0.01640 -0.01128 0.00423 D36 -3.12617 0.00003 0.00170 -0.00279 -0.00108 -3.12725 D37 -3.02725 -0.00001 -0.00088 0.00593 0.00505 -3.02220 D38 -0.02265 0.00004 -0.00420 0.01262 0.00842 -0.01423 D39 3.01555 0.00010 -0.00209 0.00352 0.00144 3.01699 D40 -0.14176 0.00015 -0.00499 0.00310 -0.00191 -0.14367 D41 0.02045 0.00003 0.00155 -0.00361 -0.00206 0.01839 D42 -3.13685 0.00007 -0.00136 -0.00403 -0.00541 3.14093 D43 0.00472 -0.00038 0.00504 -0.01361 -0.00861 -0.00390 D44 -3.11783 -0.00045 0.00857 -0.01311 -0.00458 -3.12241 D45 -0.01045 0.00093 -0.01149 0.03401 0.02255 0.01210 D46 3.12779 -0.00090 0.00101 -0.04724 -0.04631 3.08148 D47 0.02471 -0.00097 0.01242 -0.03930 -0.02687 -0.00216 D48 3.01745 -0.00107 -0.00029 -0.03187 -0.03201 2.98544 D49 -3.11362 0.00081 -0.00009 0.04000 0.03979 -3.07382 D50 -0.12087 0.00072 -0.01280 0.04743 0.03465 -0.08622 D51 2.30829 -0.00050 -0.08767 0.00738 -0.08034 2.22796 D52 -0.83645 -0.00222 -0.07563 -0.06908 -0.14467 -0.98112 D53 3.12739 -0.00037 0.01363 0.00425 0.01789 -3.13790 D54 -0.01572 -0.00132 0.01768 -0.00091 0.01675 0.00102 D55 0.02859 -0.00061 -0.00203 -0.00792 -0.00994 0.01866 D56 3.09778 -0.00030 -0.00464 0.01455 0.00991 3.10770 D57 -3.11159 0.00026 -0.00572 -0.00316 -0.00888 -3.12047 D58 -0.04240 0.00057 -0.00833 0.01932 0.01097 -0.03143 D59 2.39958 0.00024 -0.02715 -0.00505 -0.03220 2.36738 D60 0.31214 -0.00017 -0.02382 -0.00860 -0.03242 0.27972 D61 -1.79019 -0.00006 -0.02421 -0.00798 -0.03218 -1.82237 D62 -0.67233 -0.00009 -0.02458 -0.02663 -0.05122 -0.72355 D63 -2.75977 -0.00050 -0.02125 -0.03017 -0.05144 -2.81121 D64 1.42109 -0.00039 -0.02164 -0.02956 -0.05120 1.36989 D65 -1.91237 -0.00033 0.03811 -0.03043 0.00767 -1.90469 D66 2.27278 -0.00026 0.03792 -0.02973 0.00819 2.28096 D67 0.19002 -0.00036 0.04048 -0.03176 0.00872 0.19874 D68 1.15958 -0.00005 0.03560 -0.00888 0.02671 1.18629 D69 -0.93846 0.00002 0.03540 -0.00818 0.02723 -0.91124 D70 -3.02122 -0.00008 0.03797 -0.01021 0.02776 -2.99346 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.285451 0.001800 NO RMS Displacement 0.071669 0.001200 NO Predicted change in Energy=-2.980268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.060295 -5.053046 1.536637 2 6 0 7.013280 -6.120265 2.616436 3 8 0 6.938001 -5.601926 0.254922 4 6 0 4.527813 -0.900432 1.380918 5 6 0 4.762834 -2.300659 1.571602 6 6 0 3.992243 -3.439046 1.924289 7 7 0 4.730839 -4.493842 1.991473 8 7 0 5.996295 -4.097035 1.696083 9 6 0 6.044540 -2.788406 1.425609 10 7 0 7.166238 -2.096811 1.096434 11 6 0 6.960322 -0.843126 0.903502 12 7 0 5.730980 -0.255034 1.031549 13 1 0 7.975486 -4.481095 1.608218 14 1 0 7.850717 -6.800779 2.489325 15 1 0 7.087054 -5.672664 3.600546 16 1 0 6.092568 -6.682315 2.551289 17 1 0 7.660845 -6.194227 0.096867 18 7 0 8.019384 -0.004967 0.632731 19 1 0 2.943485 -3.494735 2.131865 20 1 0 5.677197 0.739963 0.998593 21 8 0 3.517659 -0.262212 1.482468 22 6 0 7.960635 0.745627 -0.391155 23 7 0 8.928180 1.592705 -0.751984 24 1 0 7.106462 0.748690 -1.056149 25 6 0 10.157118 1.700862 0.009684 26 6 0 8.815897 2.390663 -1.954934 27 1 0 10.998637 1.726975 -0.672548 28 1 0 10.252965 0.846980 0.660357 29 1 0 10.164112 2.606002 0.608814 30 1 0 9.505176 2.044466 -2.718730 31 1 0 9.039325 3.427952 -1.733932 32 1 0 7.809419 2.337734 -2.347777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518925 0.000000 3 O 1.399650 2.418902 0.000000 4 C 4.866407 5.911913 5.401937 0.000000 5 C 3.585412 4.554731 4.166937 1.432561 0.000000 6 C 3.488297 4.098130 4.017751 2.650782 1.419198 7 N 2.438432 2.871475 3.019110 3.650560 2.233241 8 N 1.439262 2.444334 2.286581 3.531860 2.182633 9 C 2.484488 3.668489 3.175638 2.422169 1.379124 10 N 2.990707 4.303718 3.611934 2.910934 2.458391 11 C 4.258436 5.548437 4.802847 2.479579 2.720241 12 N 5.004309 6.209437 5.536182 1.409329 2.326703 13 H 1.081584 2.151563 2.040600 4.975868 3.882882 14 H 2.141717 1.086534 2.694968 6.861804 5.534285 15 H 2.155078 1.083634 3.349690 5.852406 4.570452 16 H 2.149542 1.080672 2.674938 6.103146 4.682615 17 H 1.932846 2.602506 0.947789 6.284022 5.072788 18 N 5.217278 6.507242 5.712975 3.681400 4.093506 19 H 4.441931 4.867386 4.890739 3.131202 2.247163 20 H 5.980084 7.173930 6.508627 2.039154 3.226419 21 O 5.958632 6.915348 6.458960 1.199187 2.390329 22 C 6.176698 7.555367 6.461783 4.199288 4.833033 23 N 7.272743 8.631513 7.532423 5.488919 6.156902 24 H 6.354904 7.789680 6.486726 3.912586 4.657917 25 C 7.585326 8.823203 7.984584 6.351070 6.895655 26 C 8.407259 9.827653 8.502438 6.351920 7.132480 27 H 8.146147 9.395726 8.429814 7.279530 7.755210 28 H 6.765450 7.928702 7.262353 6.029099 6.393711 29 H 8.315981 9.492419 8.826274 6.682746 7.360440 30 H 8.629036 10.066597 8.596529 7.088983 7.731550 31 H 9.302716 10.686395 9.482079 6.985052 7.876035 32 H 8.382928 9.839462 8.400692 5.929403 6.793961 6 7 8 9 10 6 C 0.000000 7 N 1.289431 0.000000 8 N 2.121616 1.358709 0.000000 9 C 2.209964 2.225876 1.337159 0.000000 10 N 3.544176 3.532424 2.393583 1.358258 0.000000 11 C 4.073119 4.413842 3.485033 2.212547 1.285048 12 N 3.736057 4.459734 3.908065 2.582940 2.335876 13 H 4.129406 3.267228 2.018023 2.574314 2.569362 14 H 5.148625 3.911963 3.373180 4.526909 4.953380 15 H 4.168543 3.087149 2.701730 3.759805 4.366185 16 H 3.914498 2.637634 2.724760 4.053639 4.929119 17 H 4.938535 3.881465 3.118723 3.997200 4.246479 18 N 5.447832 5.728062 4.687069 3.503739 2.306228 19 H 1.070552 2.052452 3.142025 3.257951 4.567050 20 H 4.600010 5.410556 4.897434 3.573047 3.205324 21 O 3.242331 4.431432 4.571120 3.573516 4.102061 22 C 6.214572 6.600040 5.627305 4.411512 3.305063 23 N 7.539524 7.886082 6.852891 5.679034 4.487050 24 H 6.009867 6.512735 5.682279 4.449477 3.568481 25 C 8.251669 8.470321 7.332939 6.250733 4.954665 26 C 8.503030 8.925146 7.960547 6.777259 5.671829 27 H 9.084101 9.223929 8.034483 7.023817 5.695430 28 H 7.691826 7.796803 6.605698 5.613598 4.287652 29 H 8.738709 9.046545 7.967656 6.836494 5.598345 30 H 9.056432 9.366418 8.337916 7.246254 6.097236 31 H 9.274227 9.756871 8.811950 7.589107 6.484014 32 H 8.135881 8.658936 7.813224 6.605342 5.651677 11 12 13 14 15 11 C 0.000000 12 N 1.368770 0.000000 13 H 3.842135 4.819746 0.000000 14 H 6.229066 7.033149 2.484522 0.000000 15 H 5.533041 6.147308 2.485662 1.758021 0.000000 16 H 6.128974 6.614401 3.046330 1.763224 1.763331 17 H 5.456709 6.314430 2.306079 2.475442 3.588458 18 N 1.377475 2.336318 4.581400 7.046875 6.465288 19 H 4.967382 4.413217 5.154429 5.927784 4.906074 20 H 2.040006 0.996994 5.737005 7.988070 7.062552 21 O 3.539010 2.258798 6.138975 7.908351 6.819078 22 C 2.280548 2.827856 5.596101 8.078211 7.608632 23 N 3.542086 4.100880 6.585532 9.061876 8.667171 24 H 2.528926 2.694047 5.933356 8.373696 7.932148 25 C 4.182139 4.945749 6.747698 9.151284 8.757195 26 C 4.698000 5.043362 7.786104 10.255029 9.943314 27 H 5.039577 5.880520 7.271965 9.624418 9.397578 28 H 3.709053 4.669108 5.871435 8.222174 7.821347 29 H 4.716735 5.293098 7.484373 9.867910 9.324969 30 H 5.285361 5.796279 7.977806 10.397088 10.263267 31 H 5.433270 5.670752 8.651865 11.129943 10.727965 32 H 4.627057 4.739430 7.885043 10.339811 10.003541 16 17 18 19 20 16 H 0.000000 17 H 2.953288 0.000000 18 N 7.209747 6.222751 0.000000 19 H 4.500367 5.803615 6.339608 0.000000 20 H 7.594314 7.268490 2.484878 5.166251 0.000000 21 O 6.999304 7.367135 4.588437 3.346730 2.429422 22 C 8.204997 6.963448 1.270900 7.036910 2.673111 23 N 9.350308 7.934923 2.301283 8.367509 3.789536 24 H 8.322345 7.059807 2.062460 6.745403 2.502966 25 C 9.657017 8.280785 2.804986 9.139714 4.687319 26 C 10.490066 8.901931 3.615175 9.264182 4.615146 27 H 10.255671 8.630081 3.685014 10.000823 5.664330 28 H 8.807656 7.524308 2.390704 8.628113 4.589501 29 H 10.325865 9.163649 3.378993 9.574765 4.875084 30 H 10.750614 8.899730 4.200006 9.862394 5.493055 31 H 11.369433 9.891328 4.292588 10.001363 5.098617 32 H 10.407195 8.876526 3.796810 8.818288 4.277550 21 22 23 24 25 21 O 0.000000 22 C 4.926077 0.000000 23 N 6.140621 1.335621 0.000000 24 H 4.510654 1.082515 2.030649 0.000000 25 C 7.078500 2.428515 1.449871 3.368848 0.000000 26 C 6.850168 2.425494 1.447906 2.534968 2.476777 27 H 8.035296 3.204947 2.076326 4.031528 1.083641 28 H 6.875356 2.524030 2.075059 3.585602 1.077810 29 H 7.291451 3.052252 2.099064 3.946002 1.085487 30 H 7.669497 3.080616 2.098834 3.193281 2.826188 31 H 7.379115 3.187710 2.084396 3.372506 2.696758 32 H 6.312661 2.527061 2.086444 2.165067 3.387465 26 27 28 29 30 26 C 0.000000 27 H 2.617126 0.000000 28 H 3.359742 1.762683 0.000000 29 H 2.904627 1.763806 1.762018 0.000000 30 H 1.085515 2.553054 3.662156 3.438324 0.000000 31 H 1.083850 2.803348 3.723837 2.725658 1.760931 32 H 1.081723 3.653838 4.152365 3.789192 1.760456 31 32 31 H 0.000000 32 H 1.754437 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911525 -1.742309 0.014329 2 6 0 4.201931 -2.022050 -0.736491 3 8 0 3.010384 -2.085620 1.367616 4 6 0 0.281648 2.351552 -0.062917 5 6 0 1.456007 1.534371 0.010068 6 6 0 2.852021 1.742512 0.158212 7 7 0 3.491796 0.623485 0.125032 8 7 0 2.558436 -0.348462 -0.048887 9 6 0 1.325762 0.166427 -0.107176 10 7 0 0.184151 -0.549963 -0.275624 11 6 0 -0.876360 0.174299 -0.321564 12 7 0 -0.858764 1.539560 -0.225205 13 1 0 2.085176 -2.270463 -0.441768 14 1 0 4.417469 -3.086417 -0.701532 15 1 0 4.111407 -1.728857 -1.775773 16 1 0 5.024041 -1.483530 -0.287065 17 1 0 3.184774 -3.014096 1.443939 18 7 0 -2.100276 -0.411090 -0.559865 19 1 0 3.378494 2.667303 0.275124 20 1 0 -1.703900 2.037061 -0.404746 21 8 0 0.161669 3.543777 -0.015450 22 6 0 -3.058740 -0.175042 0.240644 23 7 0 -4.284079 -0.690224 0.110204 24 1 0 -2.945438 0.470792 1.101979 25 6 0 -4.607916 -1.598180 -0.972787 26 6 0 -5.321105 -0.413442 1.082008 27 1 0 -5.183713 -2.428825 -0.581935 28 1 0 -3.697725 -1.971956 -1.412695 29 1 0 -5.192044 -1.096848 -1.738127 30 1 0 -5.544041 -1.293944 1.676448 31 1 0 -6.227699 -0.099796 0.577584 32 1 0 -5.010701 0.382350 1.745703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7045954 0.2231620 0.1803461 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.3292915579 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999969 -0.007429 -0.000786 0.002335 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.246239919 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292335 0.001050525 0.000753786 2 6 0.000118699 -0.000371066 0.000149101 3 8 -0.000000573 -0.000372094 -0.000426187 4 6 0.000078007 0.001624125 -0.000449544 5 6 -0.000667659 0.000764654 -0.000883211 6 6 0.000067495 -0.000018328 0.001547943 7 7 -0.000183112 0.000216046 -0.001570385 8 7 0.000672646 -0.000802820 -0.000134477 9 6 0.001003801 0.000437834 0.000117960 10 7 -0.001347515 -0.000646558 -0.001494406 11 6 0.002053437 0.002322168 0.005782256 12 7 -0.002004043 -0.000713254 -0.000173622 13 1 -0.000019225 0.000024431 -0.000151970 14 1 0.000014595 0.000067861 -0.000072037 15 1 -0.000033214 0.000022916 0.000053506 16 1 -0.000060710 0.000079323 -0.000037773 17 1 -0.000110940 0.000117498 0.000105156 18 7 -0.000863359 -0.002707536 -0.001625535 19 1 -0.000026550 0.000285359 -0.000090275 20 1 -0.000756609 -0.000464718 -0.000127390 21 8 0.002218022 -0.001738150 -0.000111532 22 6 -0.000152150 0.001578682 -0.000028480 23 7 -0.001488907 -0.000839502 -0.000854237 24 1 0.000607630 -0.000420527 -0.000924349 25 6 0.000606728 -0.000898592 0.000106191 26 6 0.000148987 0.000091330 0.001200222 27 1 0.000350756 0.000244943 0.000017082 28 1 -0.000166274 0.000341476 -0.000064942 29 1 -0.000092030 0.000279367 -0.000375182 30 1 0.000230902 0.000206535 0.000080231 31 1 -0.000176257 0.000363838 -0.000196663 32 1 0.000269756 -0.000125765 -0.000121237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782256 RMS 0.001005691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802894 RMS 0.000554743 Search for a local minimum. Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.73D-04 DEPred=-2.98D-04 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8124D-01 Trust test= 5.80D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00233 0.00422 0.00937 0.01088 Eigenvalues --- 0.01170 0.01232 0.01269 0.01352 0.01551 Eigenvalues --- 0.01815 0.01980 0.02057 0.02137 0.02416 Eigenvalues --- 0.02529 0.02671 0.03782 0.04614 0.05166 Eigenvalues --- 0.05261 0.05504 0.05595 0.05659 0.06430 Eigenvalues --- 0.07363 0.07393 0.07511 0.07709 0.08466 Eigenvalues --- 0.15359 0.15707 0.15877 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16030 Eigenvalues --- 0.16096 0.16127 0.16657 0.17840 0.19968 Eigenvalues --- 0.21857 0.23234 0.23655 0.24481 0.24755 Eigenvalues --- 0.24894 0.24964 0.25036 0.25058 0.25251 Eigenvalues --- 0.26409 0.27599 0.30783 0.33414 0.33497 Eigenvalues --- 0.33649 0.33675 0.33848 0.33933 0.33954 Eigenvalues --- 0.33989 0.34088 0.34119 0.34253 0.34994 Eigenvalues --- 0.36713 0.36991 0.37688 0.38422 0.38683 Eigenvalues --- 0.39941 0.40986 0.42061 0.44090 0.46921 Eigenvalues --- 0.47168 0.47926 0.48589 0.49089 0.51279 Eigenvalues --- 0.58511 0.66584 0.69445 0.71906 0.95730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-4.34282034D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90462 0.35851 -0.26313 Iteration 1 RMS(Cart)= 0.04414117 RMS(Int)= 0.00072638 Iteration 2 RMS(Cart)= 0.00112486 RMS(Int)= 0.00001885 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87035 0.00021 -0.00025 0.00045 0.00020 2.87055 R2 2.64495 0.00040 -0.00066 0.00041 -0.00026 2.64470 R3 2.71981 -0.00074 0.00093 -0.00074 0.00019 2.72000 R4 2.04390 -0.00001 0.00013 -0.00005 0.00008 2.04398 R5 2.05325 -0.00002 0.00008 -0.00008 0.00001 2.05326 R6 2.04777 0.00006 -0.00004 0.00013 0.00009 2.04786 R7 2.04217 0.00001 0.00005 0.00001 0.00006 2.04224 R8 1.79106 -0.00018 0.00025 0.00002 0.00028 1.79134 R9 2.70715 -0.00117 0.00111 -0.00134 -0.00023 2.70692 R10 2.66325 -0.00209 0.00131 -0.00197 -0.00064 2.66260 R11 2.26613 -0.00280 0.00037 -0.00223 -0.00186 2.26428 R12 2.68190 -0.00020 0.00015 -0.00037 -0.00021 2.68168 R13 2.60617 -0.00007 -0.00008 -0.00016 -0.00025 2.60592 R14 2.43667 -0.00002 0.00012 0.00003 0.00014 2.43682 R15 2.02305 -0.00001 0.00000 -0.00003 -0.00002 2.02303 R16 2.56759 0.00008 -0.00006 -0.00028 -0.00034 2.56725 R17 2.52686 -0.00007 -0.00012 -0.00044 -0.00056 2.52631 R18 2.56674 -0.00120 0.00149 -0.00103 0.00045 2.56719 R19 2.42839 -0.00012 -0.00089 0.00027 -0.00062 2.42777 R20 2.58660 0.00075 -0.00120 0.00038 -0.00082 2.58578 R21 2.60305 -0.00116 0.00251 0.00014 0.00265 2.60570 R22 1.88405 -0.00042 0.00049 -0.00053 -0.00004 1.88401 R23 2.40165 0.00141 0.00030 -0.00020 0.00010 2.40175 R24 2.52396 -0.00039 0.00246 -0.00568 -0.00322 2.52074 R25 2.04566 0.00009 0.00015 -0.00005 0.00010 2.04576 R26 2.73986 0.00042 -0.00163 0.00015 -0.00149 2.73837 R27 2.73615 -0.00054 0.00025 -0.00168 -0.00143 2.73472 R28 2.04778 0.00027 0.00005 0.00039 0.00044 2.04822 R29 2.03677 -0.00032 0.00037 -0.00033 0.00004 2.03681 R30 2.05127 0.00003 0.00006 0.00037 0.00043 2.05170 R31 2.05133 0.00002 0.00035 -0.00045 -0.00010 2.05123 R32 2.04818 0.00027 -0.00041 0.00092 0.00051 2.04869 R33 2.04416 -0.00020 0.00011 -0.00012 -0.00001 2.04415 A1 1.95277 -0.00018 0.00036 -0.00018 0.00018 1.95296 A2 1.94450 0.00015 -0.00048 0.00034 -0.00013 1.94437 A3 1.92911 0.00006 -0.00036 0.00047 0.00011 1.92921 A4 1.87270 0.00001 -0.00049 0.00061 0.00012 1.87282 A5 1.91975 0.00002 0.00031 -0.00009 0.00023 1.91998 A6 1.84102 -0.00006 0.00068 -0.00121 -0.00053 1.84049 A7 1.91032 -0.00011 0.00024 -0.00041 -0.00017 1.91015 A8 1.93187 0.00005 -0.00032 0.00021 -0.00012 1.93175 A9 1.92724 -0.00012 0.00046 -0.00062 -0.00016 1.92708 A10 1.88859 0.00006 -0.00013 0.00030 0.00016 1.88876 A11 1.90061 0.00011 -0.00033 0.00048 0.00015 1.90075 A12 1.90453 0.00002 0.00007 0.00007 0.00014 1.90468 A13 1.90831 -0.00014 0.00026 -0.00001 0.00026 1.90857 A14 1.91830 0.00051 -0.00076 0.00098 0.00024 1.91854 A15 2.27460 -0.00060 0.00065 -0.00154 -0.00090 2.27370 A16 2.09025 0.00009 0.00012 0.00057 0.00069 2.09094 A17 2.38624 -0.00011 -0.00064 0.00032 -0.00033 2.38591 A18 2.07608 -0.00001 0.00067 -0.00039 0.00027 2.07636 A19 1.82063 0.00012 -0.00005 0.00009 0.00003 1.82066 A20 1.93703 -0.00019 -0.00015 -0.00008 -0.00025 1.93678 A21 2.24188 -0.00020 0.00068 -0.00086 -0.00020 2.24168 A22 2.10423 0.00040 -0.00051 0.00102 0.00050 2.10473 A23 1.85799 0.00024 0.00010 -0.00008 0.00001 1.85800 A24 2.11604 0.00034 -0.00032 0.00026 -0.00006 2.11598 A25 2.21553 -0.00007 0.00012 0.00002 0.00014 2.21567 A26 1.94271 -0.00027 -0.00012 0.00010 -0.00002 1.94269 A27 1.86625 0.00010 0.00017 -0.00004 0.00013 1.86638 A28 2.23075 -0.00017 -0.00005 -0.00063 -0.00068 2.23006 A29 2.18601 0.00007 -0.00014 0.00075 0.00060 2.18661 A30 1.98319 0.00024 -0.00160 0.00150 -0.00010 1.98309 A31 2.15201 -0.00048 0.00262 -0.00183 0.00081 2.15281 A32 2.09432 -0.00076 0.00363 -0.00083 0.00280 2.09712 A33 2.03475 0.00135 -0.00592 0.00391 -0.00203 2.03272 A34 2.20581 -0.00009 -0.00088 0.00037 -0.00054 2.20527 A35 2.00333 -0.00059 0.00398 -0.00263 0.00127 2.00460 A36 2.06479 0.00070 -0.00389 0.00389 -0.00005 2.06475 A37 2.07395 0.00168 -0.00821 0.00594 -0.00227 2.07168 A38 2.16366 -0.00050 0.00174 -0.00385 -0.00214 2.16152 A39 2.13300 0.00076 -0.00363 0.00699 0.00334 2.13634 A40 1.98653 -0.00026 0.00190 -0.00317 -0.00129 1.98523 A41 2.11696 0.00009 0.00020 -0.00092 -0.00075 2.11621 A42 2.11508 0.00099 -0.00059 0.00166 0.00103 2.11611 A43 2.05001 -0.00107 0.00020 0.00023 0.00039 2.05040 A44 1.90635 0.00044 -0.00042 0.00251 0.00209 1.90844 A45 1.91073 0.00005 -0.00118 0.00135 0.00018 1.91090 A46 1.93652 -0.00057 0.00168 -0.00234 -0.00066 1.93585 A47 1.90721 0.00006 -0.00094 0.00068 -0.00026 1.90695 A48 1.89905 -0.00020 0.00087 -0.00222 -0.00136 1.89769 A49 1.90374 0.00022 -0.00003 0.00004 0.00001 1.90375 A50 1.93862 -0.00008 0.00131 -0.00207 -0.00076 1.93785 A51 1.91989 0.00042 -0.00190 0.00341 0.00151 1.92139 A52 1.92507 0.00007 -0.00024 0.00096 0.00072 1.92579 A53 1.89420 -0.00021 0.00046 -0.00116 -0.00070 1.89351 A54 1.89618 -0.00003 0.00056 -0.00098 -0.00043 1.89575 A55 1.88881 -0.00018 -0.00016 -0.00020 -0.00037 1.88844 D1 1.08369 -0.00003 0.00008 -0.00139 -0.00130 1.08239 D2 -3.11935 0.00000 -0.00013 -0.00115 -0.00128 -3.12063 D3 -1.00842 -0.00002 0.00005 -0.00133 -0.00128 -1.00970 D4 -3.10312 -0.00004 -0.00063 -0.00050 -0.00113 -3.10425 D5 -1.02298 -0.00001 -0.00084 -0.00026 -0.00110 -1.02408 D6 1.08795 -0.00003 -0.00066 -0.00044 -0.00110 1.08685 D7 -1.06217 0.00002 -0.00031 -0.00149 -0.00180 -1.06397 D8 1.01798 0.00005 -0.00052 -0.00126 -0.00178 1.01620 D9 3.12891 0.00003 -0.00034 -0.00144 -0.00178 3.12713 D10 -1.07003 0.00004 -0.00297 0.00034 -0.00264 -1.07267 D11 3.07530 -0.00004 -0.00227 -0.00039 -0.00266 3.07263 D12 1.08113 0.00001 -0.00297 0.00076 -0.00221 1.07892 D13 -0.75827 -0.00001 -0.00029 -0.00551 -0.00581 -0.76408 D14 2.53924 0.00004 0.00254 -0.00886 -0.00632 2.53291 D15 1.38472 -0.00014 -0.00048 -0.00511 -0.00559 1.37913 D16 -1.60096 -0.00008 0.00236 -0.00846 -0.00611 -1.60706 D17 -2.85209 -0.00013 -0.00001 -0.00552 -0.00553 -2.85762 D18 0.44542 -0.00008 0.00282 -0.00887 -0.00605 0.43937 D19 3.13570 0.00001 -0.00344 0.00209 -0.00134 3.13435 D20 0.02149 0.00003 -0.00138 0.00145 0.00009 0.02158 D21 0.00302 -0.00020 -0.00613 0.00033 -0.00579 -0.00277 D22 -3.11119 -0.00018 -0.00408 -0.00032 -0.00435 -3.11554 D23 -0.01518 -0.00035 -0.00403 -0.00341 -0.00743 -0.02261 D24 -3.00747 -0.00056 0.00361 -0.01675 -0.01305 -3.02053 D25 3.11859 -0.00017 -0.00166 -0.00187 -0.00353 3.11506 D26 0.12629 -0.00037 0.00598 -0.01521 -0.00916 0.11714 D27 -3.11032 -0.00053 -0.00174 -0.00691 -0.00864 -3.11896 D28 0.02016 0.00006 0.00168 0.00064 0.00232 0.02248 D29 0.00654 -0.00055 -0.00359 -0.00634 -0.00993 -0.00339 D30 3.13702 0.00004 -0.00018 0.00121 0.00103 3.13805 D31 3.10752 0.00026 -0.00012 0.00334 0.00320 3.11072 D32 -0.01437 0.00004 0.00144 -0.00096 0.00047 -0.01390 D33 -0.01470 0.00028 0.00134 0.00288 0.00422 -0.01047 D34 -3.13659 0.00006 0.00290 -0.00142 0.00149 -3.13510 D35 0.00423 0.00058 0.00428 0.00704 0.01132 0.01556 D36 -3.12725 0.00005 0.00117 0.00019 0.00136 -3.12589 D37 -3.02220 -0.00036 -0.00103 -0.00806 -0.00910 -3.03130 D38 -0.01423 -0.00040 -0.00343 -0.00520 -0.00864 -0.02287 D39 3.01699 0.00004 -0.00144 0.00429 0.00284 3.01983 D40 -0.14367 0.00026 -0.00295 0.00842 0.00547 -0.13819 D41 0.01839 0.00005 0.00117 0.00120 0.00237 0.02077 D42 3.14093 0.00026 -0.00033 0.00534 0.00500 -3.13726 D43 -0.00390 0.00021 0.00398 0.00196 0.00591 0.00201 D44 -3.12241 -0.00006 0.00580 -0.00306 0.00272 -3.11969 D45 0.01210 -0.00053 -0.00935 -0.00372 -0.01305 -0.00095 D46 3.08148 0.00159 0.00505 0.01785 0.02292 3.10440 D47 -0.00216 0.00066 0.01034 0.00497 0.01531 0.01315 D48 2.98544 0.00077 0.00287 0.01823 0.02120 3.00664 D49 -3.07382 -0.00131 -0.00385 -0.01573 -0.01961 -3.09344 D50 -0.08622 -0.00120 -0.01132 -0.00247 -0.01372 -0.09994 D51 2.22796 -0.00182 -0.04724 -0.02292 -0.07019 2.15776 D52 -0.98112 0.00009 -0.03356 -0.00299 -0.03653 -1.01765 D53 -3.13790 -0.00093 0.00683 -0.00689 -0.00004 -3.13794 D54 0.00102 -0.00134 0.00947 -0.02235 -0.01290 -0.01188 D55 0.01866 -0.00018 -0.00033 -0.01261 -0.01292 0.00574 D56 3.10770 -0.00003 -0.00385 0.00984 0.00600 3.11369 D57 -3.12047 0.00020 -0.00274 0.00168 -0.00107 -3.12154 D58 -0.03143 0.00035 -0.00626 0.02412 0.01785 -0.01358 D59 2.36738 0.00021 -0.01393 0.00077 -0.01317 2.35422 D60 0.27972 -0.00016 -0.01183 -0.00239 -0.01422 0.26550 D61 -1.82237 -0.00010 -0.01209 -0.00183 -0.01392 -1.83630 D62 -0.72355 0.00001 -0.01051 -0.02091 -0.03142 -0.75497 D63 -2.81121 -0.00036 -0.00840 -0.02407 -0.03248 -2.84368 D64 1.36989 -0.00030 -0.00867 -0.02351 -0.03218 1.33771 D65 -1.90469 -0.00032 0.02313 -0.04340 -0.02028 -1.92497 D66 2.28096 -0.00028 0.02296 -0.04286 -0.01990 2.26106 D67 0.19874 -0.00037 0.02452 -0.04535 -0.02084 0.17790 D68 1.18629 -0.00015 0.01974 -0.02183 -0.00208 1.18421 D69 -0.91124 -0.00011 0.01957 -0.02128 -0.00170 -0.91294 D70 -2.99346 -0.00020 0.02113 -0.02378 -0.00264 -2.99610 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.194243 0.001800 NO RMS Displacement 0.044419 0.001200 NO Predicted change in Energy=-2.117672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.060509 -5.043602 1.517308 2 6 0 7.012456 -6.123801 2.584228 3 8 0 6.940205 -5.576820 0.228958 4 6 0 4.530007 -0.888124 1.418438 5 6 0 4.764326 -2.290832 1.589865 6 6 0 3.992865 -3.433220 1.926915 7 7 0 4.729075 -4.491051 1.969545 8 7 0 5.995912 -4.089884 1.687074 9 6 0 6.045845 -2.777198 1.438948 10 7 0 7.168190 -2.080754 1.121425 11 6 0 6.963640 -0.823630 0.953173 12 7 0 5.733372 -0.238169 1.079738 13 1 0 7.975146 -4.471789 1.597225 14 1 0 7.849650 -6.803082 2.449150 15 1 0 7.086017 -5.687986 3.573682 16 1 0 6.091413 -6.684471 2.511765 17 1 0 7.664789 -6.165219 0.063588 18 7 0 8.018489 0.017981 0.669826 19 1 0 2.943696 -3.491008 2.131754 20 1 0 5.677961 0.756785 1.048896 21 8 0 3.519400 -0.253091 1.523795 22 6 0 7.967209 0.727599 -0.383328 23 7 0 8.929716 1.571713 -0.758012 24 1 0 7.131369 0.686953 -1.070115 25 6 0 10.134917 1.735115 0.029792 26 6 0 8.828063 2.327981 -1.987632 27 1 0 10.996858 1.729956 -0.627331 28 1 0 10.218407 0.921797 0.732120 29 1 0 10.117510 2.674068 0.574625 30 1 0 9.546700 1.976847 -2.721456 31 1 0 9.017743 3.377990 -1.795734 32 1 0 7.834544 2.234945 -2.405224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519031 0.000000 3 O 1.399514 2.419029 0.000000 4 C 4.866335 5.910493 5.404423 0.000000 5 C 3.585451 4.553514 4.169441 1.432439 0.000000 6 C 3.488774 4.097464 4.020559 2.650393 1.419086 7 N 2.438322 2.873592 3.016228 3.650264 2.233017 8 N 1.439363 2.444394 2.286651 3.531615 2.182393 9 C 2.484406 3.666845 3.178340 2.422145 1.378992 10 N 2.991118 4.302356 3.615377 2.910429 2.458075 11 C 4.258614 5.545677 4.808103 2.478548 2.719382 12 N 5.004493 6.208076 5.539086 1.408988 2.326522 13 H 1.081628 2.151764 2.040674 4.974294 3.881493 14 H 2.141692 1.086537 2.694450 6.860694 5.533353 15 H 2.155124 1.083682 3.349746 5.849525 4.567979 16 H 2.149545 1.080705 2.675546 6.101720 4.681359 17 H 1.932998 2.604012 0.947936 6.285715 5.074750 18 N 5.220688 6.511415 5.714793 3.681162 4.094712 19 H 4.442549 4.867354 4.893192 3.130528 2.246945 20 H 5.981249 7.174997 6.510002 2.039629 3.227282 21 O 5.957222 6.913117 6.459149 1.198204 2.388848 22 C 6.143394 7.527259 6.416801 4.203723 4.823161 23 N 7.241092 8.606241 7.485572 5.490462 6.146727 24 H 6.288008 7.730118 6.399922 3.929485 4.641723 25 C 7.590500 8.833881 7.981870 6.342297 6.890959 26 C 8.351592 9.779108 8.423964 6.357510 7.116592 27 H 8.122525 9.373957 8.401110 7.270467 7.741263 28 H 6.795207 7.959201 7.296013 6.008723 6.387778 29 H 8.354420 9.543707 8.848271 6.679927 7.371399 30 H 8.569420 10.009653 8.518019 7.107319 7.724744 31 H 9.259062 10.653134 9.412978 6.976418 7.854259 32 H 8.304375 9.769293 8.292312 5.940869 6.772713 6 7 8 9 10 6 C 0.000000 7 N 1.289507 0.000000 8 N 2.121539 1.358529 0.000000 9 C 2.209797 2.225468 1.336863 0.000000 10 N 3.544103 3.532438 2.393908 1.358497 0.000000 11 C 4.072301 4.413193 3.484756 2.212409 1.284722 12 N 3.735696 4.459526 3.908131 2.583281 2.335715 13 H 4.128666 3.267410 2.017744 2.572721 2.567997 14 H 5.148154 3.913246 3.373211 4.525700 4.952537 15 H 4.166942 3.092101 2.702139 3.756559 4.362619 16 H 3.913640 2.638381 2.724173 4.052135 4.928154 17 H 4.941541 3.879939 3.118954 3.998910 4.248351 18 N 5.449469 5.730697 4.690434 3.506551 2.309035 19 H 1.070539 2.052797 3.142040 3.257734 4.566830 20 H 4.600719 5.411817 4.898833 3.574425 3.205881 21 O 3.240355 4.429708 4.569546 3.572288 4.100723 22 C 6.200408 6.576917 5.601850 4.392714 3.284747 23 N 7.525336 7.863972 6.829299 5.661834 4.469427 24 H 5.983997 6.467014 5.631121 4.412947 3.530497 25 C 8.248367 8.470591 7.335432 6.250376 4.955198 26 C 8.479048 8.885953 7.919188 6.748707 5.644322 27 H 9.068544 9.204879 8.014766 7.006888 5.677884 28 H 7.690974 7.807875 6.622564 5.620716 4.297755 29 H 8.754366 9.073035 7.998510 6.858703 5.621904 30 H 9.039981 9.329989 8.297497 7.222596 6.073645 31 H 9.246626 9.720689 8.776705 7.561857 6.459764 32 H 8.102718 8.603579 7.754414 6.564959 5.613070 11 12 13 14 15 11 C 0.000000 12 N 1.368336 0.000000 13 H 3.840183 4.818390 0.000000 14 H 6.227102 7.032212 2.485247 0.000000 15 H 5.526663 6.144096 2.485171 1.758165 0.000000 16 H 6.126944 6.613146 3.046440 1.763346 1.763487 17 H 5.460361 6.316079 2.305660 2.476278 3.589358 18 N 1.378877 2.335680 4.584755 7.051341 6.469927 19 H 4.966277 4.412482 5.153944 5.927812 4.905578 20 H 2.039570 0.996973 5.737221 7.989276 7.063445 21 O 3.537501 2.258114 6.136487 7.906310 6.816222 22 C 2.280285 2.839595 5.563838 8.046609 7.589083 23 N 3.539954 4.107263 6.556085 9.032697 8.652516 24 H 2.530551 2.726190 5.868499 8.306731 7.887127 25 C 4.178134 4.936581 6.756265 9.163872 8.772536 26 C 4.696495 5.056778 7.734051 10.198953 9.910534 27 H 5.028483 5.872980 7.248519 9.601166 9.379183 28 H 3.699850 4.645632 5.905201 8.260324 7.847011 29 H 4.724837 5.287431 7.529854 9.923376 9.386599 30 H 5.293181 5.822099 7.918692 10.329680 10.219266 31 H 5.424891 5.668513 8.614998 11.092236 10.712335 32 H 4.625169 4.761951 7.811507 10.259197 9.953917 16 17 18 19 20 16 H 0.000000 17 H 2.956131 0.000000 18 N 7.213129 6.222909 0.000000 19 H 4.500081 5.806671 6.340644 0.000000 20 H 7.594947 7.268594 2.483465 5.166482 0.000000 21 O 6.996712 7.366798 4.587433 3.344422 2.429972 22 C 8.175510 6.913909 1.270953 7.025523 2.700514 23 N 9.322660 7.882587 2.298507 8.355497 3.808272 24 H 8.261312 6.965780 2.064437 6.726361 2.570502 25 C 9.664344 8.277557 2.799546 9.134783 4.675484 26 C 10.438301 8.814486 3.612976 9.244228 4.648904 27 H 10.233275 8.597316 3.672078 9.986213 5.661048 28 H 8.834848 7.562652 2.379160 8.622833 4.554473 29 H 10.370353 9.187491 3.386702 9.586262 4.859064 30 H 10.693177 8.808592 4.203971 9.851434 5.538163 31 H 11.330096 9.816333 4.285691 9.975086 5.110458 32 H 10.333019 8.757089 3.795352 8.791537 4.332062 21 22 23 24 25 21 O 0.000000 22 C 4.937801 0.000000 23 N 6.148826 1.333917 0.000000 24 H 4.545148 1.082570 2.028364 0.000000 25 C 7.067536 2.425843 1.449084 3.365968 0.000000 26 C 6.868330 2.424063 1.447150 2.532505 2.475754 27 H 8.029458 3.200473 2.077305 4.028141 1.083873 28 H 6.847175 2.519887 2.074514 3.582318 1.077831 29 H 7.280401 3.054539 2.098085 3.945989 1.085715 30 H 7.702150 3.085814 2.097598 3.197589 2.823792 31 H 7.378062 3.181679 2.085006 3.365502 2.698085 32 H 6.344130 2.525422 2.086285 2.161771 3.386864 26 27 28 29 30 26 C 0.000000 27 H 2.629016 0.000000 28 H 3.362657 1.762729 0.000000 29 H 2.889223 1.763320 1.762225 0.000000 30 H 1.085464 2.559155 3.673078 3.417029 0.000000 31 H 1.084122 2.828087 3.723509 2.706214 1.760669 32 H 1.081720 3.662806 4.153322 3.779452 1.760140 31 32 31 H 0.000000 32 H 1.754419 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894955 -1.750775 0.004833 2 6 0 4.190585 -2.029136 -0.737672 3 8 0 2.979272 -2.110707 1.354639 4 6 0 0.289708 2.358961 -0.058196 5 6 0 1.458437 1.534296 0.018507 6 6 0 2.853883 1.733219 0.182719 7 7 0 3.486533 0.609909 0.155237 8 7 0 2.550532 -0.354121 -0.045132 9 6 0 1.322090 0.168590 -0.115189 10 7 0 0.177892 -0.538875 -0.304448 11 6 0 -0.876462 0.192990 -0.361214 12 7 0 -0.853392 1.555897 -0.241659 13 1 0 2.069559 -2.268138 -0.465248 14 1 0 4.400173 -3.094966 -0.712323 15 1 0 4.110654 -1.724140 -1.774472 16 1 0 5.011369 -1.499779 -0.275052 17 1 0 3.145245 -3.041584 1.421747 18 7 0 -2.107606 -0.382737 -0.593863 19 1 0 3.383782 2.653826 0.315926 20 1 0 -1.696362 2.059777 -0.413304 21 8 0 0.176729 3.550144 0.005148 22 6 0 -3.041259 -0.187290 0.246026 23 7 0 -4.268032 -0.696946 0.125141 24 1 0 -2.901576 0.405067 1.141324 25 6 0 -4.625649 -1.536722 -1.000350 26 6 0 -5.279600 -0.465871 1.133891 27 1 0 -5.175562 -2.399989 -0.643773 28 1 0 -3.730280 -1.867482 -1.500982 29 1 0 -5.247305 -0.994617 -1.706354 30 1 0 -5.500922 -1.377679 1.679651 31 1 0 -6.193603 -0.112098 0.670466 32 1 0 -4.944803 0.284864 1.837045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6996497 0.2241783 0.1811704 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.8561349043 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.005047 -0.000415 0.001166 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.246454453 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346796 0.001088731 0.000758836 2 6 0.000123202 -0.000324126 0.000061991 3 8 0.000146354 -0.000472236 -0.000539345 4 6 0.001086121 0.000804638 -0.000457014 5 6 -0.000372295 0.000743699 0.000216865 6 6 -0.000182859 -0.000350000 -0.000290290 7 7 -0.000013661 0.000436253 0.000171017 8 7 0.000682793 -0.001148923 -0.000748692 9 6 0.000947291 0.000754597 0.000234062 10 7 -0.000869786 -0.000583661 0.000188602 11 6 0.001952051 0.002083830 -0.000385306 12 7 -0.001473460 -0.000514870 0.000988653 13 1 -0.000026416 -0.000018319 -0.000139701 14 1 -0.000000900 0.000053926 -0.000038093 15 1 -0.000035251 0.000002528 0.000028683 16 1 -0.000037492 0.000075551 -0.000032245 17 1 -0.000248235 0.000209202 0.000171505 18 7 -0.002662912 -0.002548230 0.000539280 19 1 -0.000023090 0.000235431 -0.000063239 20 1 -0.000520316 -0.000320428 -0.000021448 21 8 0.000735407 -0.000697129 0.000061136 22 6 -0.000373741 -0.000792855 0.000214374 23 7 -0.000381396 0.000647668 -0.001051339 24 1 0.000054034 -0.000301601 -0.000047802 25 6 0.001252425 -0.000530119 0.000362730 26 6 0.000362904 0.000382469 0.000717687 27 1 0.000205344 0.000209448 -0.000073207 28 1 -0.000171247 0.000410009 -0.000273318 29 1 -0.000114154 0.000193663 -0.000390484 30 1 0.000218090 0.000213755 0.000041229 31 1 -0.000174355 0.000256438 -0.000142107 32 1 0.000262346 -0.000199339 -0.000063017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662912 RMS 0.000678897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387282 RMS 0.000452813 Search for a local minimum. Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.15D-04 DEPred=-2.12D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6887D-01 Trust test= 1.01D+00 RLast= 1.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00242 0.00303 0.00949 0.01047 Eigenvalues --- 0.01127 0.01238 0.01273 0.01347 0.01551 Eigenvalues --- 0.01810 0.01974 0.02053 0.02127 0.02410 Eigenvalues --- 0.02530 0.02673 0.03489 0.05143 0.05249 Eigenvalues --- 0.05488 0.05510 0.05660 0.05905 0.06425 Eigenvalues --- 0.07365 0.07395 0.07489 0.07623 0.08462 Eigenvalues --- 0.15467 0.15781 0.15882 0.15973 0.15978 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16060 0.16141 0.16597 0.17814 0.19957 Eigenvalues --- 0.22124 0.23574 0.23667 0.24500 0.24761 Eigenvalues --- 0.24831 0.24946 0.24981 0.25054 0.25475 Eigenvalues --- 0.26348 0.27601 0.29615 0.33415 0.33496 Eigenvalues --- 0.33648 0.33679 0.33886 0.33946 0.33973 Eigenvalues --- 0.33993 0.34094 0.34129 0.34330 0.35283 Eigenvalues --- 0.36567 0.36855 0.37152 0.37688 0.38465 Eigenvalues --- 0.40030 0.41405 0.43881 0.44371 0.46988 Eigenvalues --- 0.47413 0.47915 0.48761 0.51116 0.54837 Eigenvalues --- 0.58503 0.67799 0.69621 0.72060 0.92540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-2.69683893D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.84011 -1.00403 -1.20073 0.36465 Iteration 1 RMS(Cart)= 0.09337141 RMS(Int)= 0.00384157 Iteration 2 RMS(Cart)= 0.00563411 RMS(Int)= 0.00010471 Iteration 3 RMS(Cart)= 0.00002330 RMS(Int)= 0.00010373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87055 0.00015 0.00076 -0.00011 0.00065 2.87120 R2 2.64470 0.00045 -0.00051 0.00122 0.00071 2.64541 R3 2.72000 -0.00075 0.00031 -0.00171 -0.00140 2.71860 R4 2.04398 -0.00004 -0.00008 -0.00005 -0.00012 2.04386 R5 2.05326 -0.00003 -0.00010 -0.00007 -0.00017 2.05308 R6 2.04786 0.00002 0.00025 -0.00019 0.00006 2.04792 R7 2.04224 -0.00001 -0.00005 0.00005 0.00001 2.04224 R8 1.79134 -0.00035 0.00008 -0.00070 -0.00062 1.79072 R9 2.70692 -0.00080 -0.00150 0.00026 -0.00128 2.70564 R10 2.66260 -0.00174 -0.00201 -0.00311 -0.00511 2.65749 R11 2.26428 -0.00098 -0.00501 0.00457 -0.00044 2.26384 R12 2.68168 -0.00011 -0.00067 0.00037 -0.00030 2.68138 R13 2.60592 0.00001 -0.00075 0.00021 -0.00057 2.60535 R14 2.43682 -0.00002 0.00040 -0.00015 0.00024 2.43706 R15 2.02303 -0.00000 -0.00013 0.00009 -0.00004 2.02299 R16 2.56725 0.00015 -0.00121 0.00106 -0.00015 2.56710 R17 2.52631 0.00019 -0.00169 0.00173 0.00004 2.52635 R18 2.56719 -0.00113 0.00045 -0.00117 -0.00073 2.56646 R19 2.42777 0.00007 -0.00112 -0.00001 -0.00109 2.42668 R20 2.58578 0.00055 -0.00149 0.00088 -0.00057 2.58521 R21 2.60570 -0.00239 0.00627 -0.00749 -0.00122 2.60448 R22 1.88401 -0.00029 -0.00033 0.00021 -0.00012 1.88389 R23 2.40175 0.00081 -0.00218 0.00065 -0.00153 2.40022 R24 2.52074 0.00230 -0.01171 0.01778 0.00607 2.52681 R25 2.04576 -0.00000 -0.00019 0.00004 -0.00015 2.04561 R26 2.73837 0.00080 -0.00298 0.00320 0.00022 2.73859 R27 2.73472 -0.00018 -0.00413 0.00270 -0.00143 2.73328 R28 2.04822 0.00021 0.00127 -0.00027 0.00100 2.04923 R29 2.03681 -0.00050 -0.00033 -0.00128 -0.00161 2.03520 R30 2.05170 -0.00003 0.00118 -0.00061 0.00058 2.05228 R31 2.05123 0.00005 -0.00063 0.00054 -0.00009 2.05114 R32 2.04869 0.00019 0.00160 -0.00039 0.00121 2.04991 R33 2.04415 -0.00020 -0.00010 -0.00040 -0.00050 2.04365 A1 1.95296 -0.00020 0.00097 -0.00255 -0.00159 1.95137 A2 1.94437 0.00014 -0.00002 0.00044 0.00041 1.94478 A3 1.92921 0.00006 0.00038 0.00036 0.00074 1.92995 A4 1.87282 0.00003 0.00113 -0.00111 0.00002 1.87284 A5 1.91998 0.00002 0.00070 -0.00092 -0.00022 1.91976 A6 1.84049 -0.00004 -0.00337 0.00410 0.00073 1.84122 A7 1.91015 -0.00006 -0.00072 0.00070 -0.00002 1.91014 A8 1.93175 0.00005 -0.00000 -0.00005 -0.00005 1.93170 A9 1.92708 -0.00011 -0.00076 -0.00037 -0.00114 1.92594 A10 1.88876 0.00003 0.00049 0.00005 0.00054 1.88930 A11 1.90075 0.00009 0.00064 -0.00008 0.00057 1.90132 A12 1.90468 0.00001 0.00039 -0.00024 0.00015 1.90483 A13 1.90857 -0.00019 0.00068 -0.00162 -0.00094 1.90763 A14 1.91854 0.00034 0.00092 0.00004 0.00095 1.91949 A15 2.27370 -0.00043 -0.00292 -0.00020 -0.00312 2.27058 A16 2.09094 0.00009 0.00200 0.00017 0.00217 2.09311 A17 2.38591 -0.00008 -0.00033 -0.00057 -0.00087 2.38504 A18 2.07636 0.00001 0.00047 0.00025 0.00070 2.07705 A19 1.82066 0.00007 -0.00020 0.00039 0.00020 1.82086 A20 1.93678 -0.00008 -0.00011 -0.00058 -0.00072 1.93606 A21 2.24168 -0.00020 -0.00112 -0.00041 -0.00154 2.24014 A22 2.10473 0.00029 0.00127 0.00098 0.00224 2.10697 A23 1.85800 0.00021 -0.00054 0.00139 0.00083 1.85884 A24 2.11598 0.00032 -0.00015 0.00135 0.00119 2.11717 A25 2.21567 -0.00002 0.00042 0.00027 0.00068 2.21635 A26 1.94269 -0.00028 0.00060 -0.00160 -0.00101 1.94168 A27 1.86638 0.00009 0.00018 0.00044 0.00061 1.86698 A28 2.23006 -0.00009 -0.00209 0.00037 -0.00172 2.22834 A29 2.18661 -0.00000 0.00198 -0.00079 0.00119 2.18781 A30 1.98309 0.00011 0.00129 -0.00172 -0.00032 1.98277 A31 2.15281 -0.00033 -0.00014 0.00176 0.00138 2.15419 A32 2.09712 -0.00066 0.00341 0.00136 0.00436 2.10148 A33 2.03272 0.00099 -0.00229 -0.00316 -0.00586 2.02686 A34 2.20527 -0.00003 -0.00040 -0.00076 -0.00107 2.20419 A35 2.00460 -0.00046 0.00034 0.00259 0.00293 2.00753 A36 2.06475 0.00051 0.00195 -0.00214 -0.00023 2.06451 A37 2.07168 0.00132 -0.00303 -0.00037 -0.00340 2.06827 A38 2.16152 0.00071 -0.00616 0.01052 0.00431 2.16583 A39 2.13634 -0.00051 0.01129 -0.01549 -0.00425 2.13209 A40 1.98523 -0.00019 -0.00531 0.00526 -0.00011 1.98512 A41 2.11621 0.00085 -0.00166 0.00644 0.00420 2.12041 A42 2.11611 0.00079 0.00199 0.00205 0.00345 2.11955 A43 2.05040 -0.00163 0.00189 -0.00859 -0.00729 2.04311 A44 1.90844 0.00020 0.00721 -0.00477 0.00243 1.91087 A45 1.91090 0.00003 0.00277 -0.00290 -0.00014 1.91076 A46 1.93585 -0.00052 -0.00343 0.00015 -0.00327 1.93258 A47 1.90695 0.00012 -0.00083 0.00201 0.00117 1.90812 A48 1.89769 -0.00008 -0.00521 0.00263 -0.00256 1.89513 A49 1.90375 0.00026 -0.00056 0.00298 0.00241 1.90616 A50 1.93785 -0.00000 -0.00288 0.00179 -0.00108 1.93677 A51 1.92139 0.00031 0.00563 -0.00224 0.00339 1.92478 A52 1.92579 -0.00005 0.00253 -0.00220 0.00033 1.92613 A53 1.89351 -0.00017 -0.00250 0.00083 -0.00167 1.89184 A54 1.89575 -0.00002 -0.00161 0.00063 -0.00098 1.89478 A55 1.88844 -0.00008 -0.00132 0.00125 -0.00007 1.88837 D1 1.08239 -0.00003 -0.00376 0.00076 -0.00300 1.07938 D2 -3.12063 -0.00001 -0.00361 0.00123 -0.00238 -3.12301 D3 -1.00970 -0.00003 -0.00363 0.00064 -0.00299 -1.01269 D4 -3.10425 -0.00003 -0.00167 -0.00211 -0.00377 -3.10802 D5 -1.02408 -0.00001 -0.00151 -0.00164 -0.00315 -1.02723 D6 1.08685 -0.00003 -0.00153 -0.00222 -0.00375 1.08310 D7 -1.06397 0.00004 -0.00562 0.00348 -0.00214 -1.06611 D8 1.01620 0.00007 -0.00546 0.00395 -0.00152 1.01469 D9 3.12713 0.00004 -0.00548 0.00336 -0.00212 3.12501 D10 -1.07267 0.00006 -0.00614 0.00307 -0.00307 -1.07574 D11 3.07263 -0.00001 -0.00748 0.00487 -0.00261 3.07002 D12 1.07892 0.00001 -0.00447 0.00109 -0.00338 1.07553 D13 -0.76408 0.00009 -0.01406 0.00475 -0.00931 -0.77339 D14 2.53291 0.00001 -0.02170 0.00470 -0.01700 2.51591 D15 1.37913 -0.00005 -0.01212 0.00112 -0.01100 1.36813 D16 -1.60706 -0.00013 -0.01976 0.00107 -0.01869 -1.62576 D17 -2.85762 -0.00004 -0.01244 0.00156 -0.01088 -2.86850 D18 0.43937 -0.00012 -0.02008 0.00152 -0.01857 0.42080 D19 3.13435 0.00017 0.00108 0.00475 0.00584 3.14019 D20 0.02158 0.00010 0.00336 0.00091 0.00425 0.02583 D21 -0.00277 0.00010 -0.00080 0.00059 -0.00024 -0.00301 D22 -3.11554 0.00003 0.00148 -0.00325 -0.00183 -3.11737 D23 -0.02261 -0.00001 0.00055 -0.00421 -0.00371 -0.02632 D24 -3.02053 -0.00016 -0.01638 -0.00144 -0.01801 -3.03854 D25 3.11506 0.00005 0.00218 -0.00056 0.00164 3.11670 D26 0.11714 -0.00010 -0.01475 0.00222 -0.01266 0.10447 D27 -3.11896 0.00001 -0.00417 -0.00218 -0.00636 -3.12532 D28 0.02248 -0.00004 0.00337 -0.00363 -0.00028 0.02219 D29 -0.00339 0.00008 -0.00621 0.00129 -0.00492 -0.00831 D30 3.13805 0.00002 0.00133 -0.00017 0.00116 3.13921 D31 3.11072 0.00004 0.00113 0.00252 0.00368 3.11440 D32 -0.01390 -0.00007 -0.00364 0.00094 -0.00266 -0.01656 D33 -0.01047 -0.00001 0.00276 -0.00018 0.00257 -0.00790 D34 -3.13510 -0.00012 -0.00201 -0.00177 -0.00376 -3.13886 D35 0.01556 -0.00011 0.00697 -0.00181 0.00515 0.02071 D36 -3.12589 -0.00006 0.00012 -0.00049 -0.00039 -3.12628 D37 -3.03130 0.00003 -0.01176 0.00158 -0.01017 -3.04147 D38 -0.02287 0.00011 -0.00521 0.00173 -0.00348 -0.02635 D39 3.01983 0.00005 0.00825 -0.00069 0.00756 3.02739 D40 -0.13819 0.00016 0.01281 0.00086 0.01367 -0.12452 D41 0.02077 -0.00006 0.00130 -0.00094 0.00037 0.02113 D42 -3.13726 0.00004 0.00586 0.00061 0.00648 -3.13078 D43 0.00201 -0.00005 -0.00071 0.00032 -0.00038 0.00164 D44 -3.11969 -0.00019 -0.00627 -0.00155 -0.00779 -3.12748 D45 -0.00095 0.00015 0.00482 -0.00358 0.00126 0.00031 D46 3.10440 0.00011 0.00257 -0.00523 -0.00288 3.10152 D47 0.01315 -0.00013 -0.00508 0.00607 0.00099 0.01414 D48 3.00664 -0.00005 0.01250 0.00356 0.01594 3.02258 D49 -3.09344 -0.00006 -0.00275 0.00758 0.00478 -3.08866 D50 -0.09994 0.00002 0.01484 0.00507 0.01973 -0.08021 D51 2.15776 -0.00053 -0.12024 -0.00682 -0.12707 2.03070 D52 -1.01765 -0.00060 -0.12254 -0.00826 -0.13079 -1.14844 D53 -3.13794 -0.00079 0.00305 -0.00918 -0.00611 3.13913 D54 -0.01188 -0.00053 -0.02508 0.01544 -0.00967 -0.02155 D55 0.00574 0.00016 -0.03032 0.01013 -0.02027 -0.01453 D56 3.11369 0.00024 0.02335 0.00652 0.02998 -3.13951 D57 -3.12154 -0.00008 -0.00442 -0.01240 -0.01694 -3.13847 D58 -0.01358 -0.00000 0.04925 -0.01602 0.03331 0.01974 D59 2.35422 0.00017 -0.02759 -0.00016 -0.02778 2.32644 D60 0.26550 -0.00011 -0.03260 0.00205 -0.03060 0.23490 D61 -1.83630 -0.00013 -0.03152 0.00013 -0.03143 -1.86773 D62 -0.75497 0.00005 -0.07930 0.00314 -0.07611 -0.83107 D63 -2.84368 -0.00023 -0.08432 0.00535 -0.07893 -2.92261 D64 1.33771 -0.00024 -0.08324 0.00343 -0.07977 1.25794 D65 -1.92497 -0.00029 -0.06397 -0.01009 -0.07403 -1.99900 D66 2.26106 -0.00027 -0.06268 -0.01082 -0.07348 2.18759 D67 0.17790 -0.00034 -0.06619 -0.00958 -0.07575 0.10215 D68 1.18421 -0.00017 -0.01238 -0.01330 -0.02571 1.15850 D69 -0.91294 -0.00016 -0.01110 -0.01403 -0.02515 -0.93809 D70 -2.99610 -0.00022 -0.01460 -0.01279 -0.02742 -3.02353 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.432469 0.001800 NO RMS Displacement 0.095272 0.001200 NO Predicted change in Energy=-1.360475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.050519 -5.031510 1.470060 2 6 0 7.021783 -6.126400 2.523099 3 8 0 6.905769 -5.549257 0.177511 4 6 0 4.530111 -0.869413 1.503621 5 6 0 4.763277 -2.275557 1.639036 6 6 0 3.992880 -3.423023 1.960221 7 7 0 4.725455 -4.484386 1.960602 8 7 0 5.989885 -4.080653 1.671451 9 6 0 6.040448 -2.761989 1.457372 10 7 0 7.157967 -2.060368 1.135903 11 6 0 6.951889 -0.800514 0.996881 12 7 0 5.725678 -0.215344 1.156564 13 1 0 7.966879 -4.461217 1.539524 14 1 0 7.854131 -6.805662 2.361345 15 1 0 7.116409 -5.704279 3.516727 16 1 0 6.097597 -6.683157 2.461200 17 1 0 7.628407 -6.133288 -0.008669 18 7 0 7.998949 0.050873 0.717011 19 1 0 2.946372 -3.480774 2.178156 20 1 0 5.670369 0.779747 1.132738 21 8 0 3.520893 -0.238170 1.638355 22 6 0 7.992883 0.676095 -0.388576 23 7 0 8.948089 1.529480 -0.772289 24 1 0 7.205549 0.545716 -1.119937 25 6 0 10.084487 1.825446 0.076935 26 6 0 8.881967 2.213359 -2.045076 27 1 0 10.996148 1.774688 -0.508069 28 1 0 10.133072 1.104891 0.875891 29 1 0 9.999386 2.822321 0.499356 30 1 0 9.688672 1.896644 -2.698565 31 1 0 8.959645 3.285607 -1.900296 32 1 0 7.940437 2.006093 -2.535084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519375 0.000000 3 O 1.399892 2.418333 0.000000 4 C 4.865865 5.906241 5.413249 0.000000 5 C 3.585430 4.550980 4.176535 1.431763 0.000000 6 C 3.489505 4.098699 4.022916 2.649156 1.418926 7 N 2.438421 2.878495 3.011168 3.648976 2.232434 8 N 1.438622 2.444422 2.286373 3.531454 2.182657 9 C 2.484176 3.663067 3.186800 2.421797 1.378689 10 N 2.991804 4.298311 3.626909 2.908474 2.456418 11 C 4.258515 5.540694 4.819134 2.475185 2.716273 12 N 5.004892 6.203861 5.549936 1.406284 2.324537 13 H 1.081562 2.152548 2.040801 4.971290 3.879444 14 H 2.141914 1.086446 2.692039 6.857395 5.531452 15 H 2.155413 1.083715 3.349442 5.841016 4.562794 16 H 2.149036 1.080708 2.674715 6.097015 4.677959 17 H 1.932488 2.603437 0.947608 6.292444 5.079960 18 N 5.224675 6.509648 5.731280 3.674033 4.090474 19 H 4.444120 4.871068 4.894694 3.127688 2.245961 20 H 5.982417 7.173165 6.518817 2.038988 3.227079 21 O 5.955056 6.907261 6.465222 1.197974 2.386307 22 C 6.076129 7.462897 6.344863 4.237900 4.822222 23 N 7.188567 8.554691 7.428439 5.518422 6.148613 24 H 6.151225 7.604118 6.238745 4.005448 4.640712 25 C 7.626507 8.865423 8.031227 6.336307 6.897366 26 C 8.258239 9.689173 8.312849 6.405886 7.119456 27 H 8.112047 9.349371 8.416733 7.269649 7.737133 28 H 6.892793 8.042698 7.428386 5.973701 6.390972 29 H 8.445162 9.645790 8.930699 6.674611 7.396220 30 H 8.505093 9.937168 8.453272 7.205567 7.776990 31 H 9.174884 10.578639 9.305403 6.962156 7.814277 32 H 8.146225 9.621152 8.093950 6.017474 6.771273 6 7 8 9 10 6 C 0.000000 7 N 1.289635 0.000000 8 N 2.122238 1.358452 0.000000 9 C 2.209606 2.224657 1.336885 0.000000 10 N 3.543177 3.531728 2.394322 1.358110 0.000000 11 C 4.069559 4.410972 3.484222 2.211371 1.284144 12 N 3.733318 4.457762 3.908392 2.583596 2.335806 13 H 4.128862 3.268742 2.017608 2.570071 2.565409 14 H 5.149020 3.916316 3.372987 4.523042 4.950168 15 H 4.169325 3.102631 2.703749 3.749094 4.352946 16 H 3.912708 2.639690 2.721825 4.048023 4.924528 17 H 4.943594 3.876085 3.117831 4.004566 4.256764 18 N 5.446294 5.729822 4.692207 3.506573 2.310857 19 H 1.070518 2.054192 3.143179 3.257221 4.565236 20 H 4.600215 5.411961 4.900591 3.575785 3.206121 21 O 3.235685 4.425513 4.567460 3.570794 4.098923 22 C 6.190287 6.544104 5.557191 4.363479 3.241813 23 N 7.519840 7.840020 6.796795 5.642913 4.442155 24 H 5.963179 6.398634 5.538319 4.352114 3.447136 25 C 8.258382 8.490077 7.361403 6.269323 4.978502 26 C 8.468434 8.842049 7.860744 6.715315 5.599602 27 H 9.063907 9.197387 8.006122 7.000240 5.669385 28 H 7.705825 7.852321 6.684967 5.660429 4.351750 29 H 8.787296 9.128941 8.068517 6.911983 5.685025 30 H 9.079934 9.330537 8.276844 7.230783 6.063461 31 H 9.196633 9.654413 8.708538 7.507933 6.406559 32 H 8.078754 8.524882 7.651670 6.502635 5.533941 11 12 13 14 15 11 C 0.000000 12 N 1.368034 0.000000 13 H 3.837370 4.816334 0.000000 14 H 6.223954 7.029517 2.486870 0.000000 15 H 5.515759 6.134567 2.485525 1.758462 0.000000 16 H 6.122053 6.608555 3.046427 1.763630 1.763609 17 H 5.468756 6.324572 2.303755 2.473863 3.588120 18 N 1.378232 2.330630 4.586558 7.052438 6.460578 19 H 4.962194 4.408087 5.155057 5.930813 4.911716 20 H 2.039112 0.996912 5.736474 7.988537 7.058118 21 O 3.535457 2.256927 6.132755 7.901368 6.806935 22 C 2.276738 2.884847 5.487278 7.972327 7.531851 23 N 3.541701 4.141113 6.495821 8.971677 8.606856 24 H 2.521427 2.819873 5.720291 8.159825 7.782611 25 C 4.189885 4.932508 6.793052 9.202664 8.794226 26 C 4.697034 5.109917 7.631297 10.090378 9.835641 27 H 5.025193 5.874443 7.228804 9.577484 9.337360 28 H 3.710140 4.609438 6.009522 8.365225 7.901840 29 H 4.760222 5.284308 7.633018 10.038286 9.493103 30 H 5.331132 5.918432 7.832520 10.232221 10.149898 31 H 5.396397 5.662119 8.534121 11.009879 10.656439 32 H 4.618338 4.844399 7.643901 10.081145 9.836324 16 17 18 19 20 16 H 0.000000 17 H 2.957361 0.000000 18 N 7.211414 6.237609 0.000000 19 H 4.501732 5.808570 6.335299 0.000000 20 H 7.592251 7.275080 2.475150 5.163826 0.000000 21 O 6.989587 7.371348 4.580983 3.337056 2.431471 22 C 8.116152 6.829706 1.270143 7.023885 2.778347 23 N 9.275136 7.812982 2.303293 8.356337 3.864541 24 H 8.143015 6.784013 2.061245 6.725372 2.736072 25 C 9.694139 8.329532 2.812165 9.139135 4.657536 26 C 10.354092 8.682447 3.617346 9.246087 4.740053 27 H 10.215062 8.609713 3.668182 9.981712 5.660925 28 H 8.913583 7.710191 2.385514 8.623971 4.481898 29 H 10.460732 9.278070 3.424916 9.606893 4.828423 30 H 10.636352 8.715507 4.234170 9.907454 5.663312 31 H 11.251231 9.698765 4.270449 9.928602 5.128154 32 H 10.191269 8.528169 3.795053 8.789825 4.484423 21 22 23 24 25 21 O 0.000000 22 C 4.994300 0.000000 23 N 6.195986 1.337131 0.000000 24 H 4.668976 1.082489 2.031033 0.000000 25 C 7.055304 2.431566 1.449199 3.370237 0.000000 26 C 6.951170 2.428506 1.446392 2.539152 2.469709 27 H 8.033565 3.200122 2.079539 4.031550 1.084404 28 H 6.790146 2.522528 2.073875 3.586976 1.076981 29 H 7.254985 3.069326 2.096126 3.951021 1.086021 30 H 7.836314 3.114721 2.096142 3.237743 2.804486 31 H 7.383704 3.166935 2.087227 3.345567 2.703106 32 H 6.479713 2.525696 2.085657 2.162268 3.384114 26 27 28 29 30 26 C 0.000000 27 H 2.650393 0.000000 28 H 3.365414 1.763199 0.000000 29 H 2.844924 1.762378 1.763297 0.000000 30 H 1.085417 2.553946 3.687967 3.343668 0.000000 31 H 1.084763 2.892839 3.720169 2.655941 1.760095 32 H 1.081455 3.674195 4.153861 3.756770 1.759271 31 32 31 H 0.000000 32 H 1.754679 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860255 -1.772084 -0.017762 2 6 0 4.151576 -2.057022 -0.765959 3 8 0 2.941980 -2.156772 1.325753 4 6 0 0.317261 2.376330 -0.039935 5 6 0 1.472094 1.533298 0.034914 6 6 0 2.868256 1.709530 0.216645 7 7 0 3.483597 0.576620 0.184549 8 7 0 2.536688 -0.370543 -0.042685 9 6 0 1.317423 0.172187 -0.120778 10 7 0 0.163803 -0.513721 -0.328509 11 6 0 -0.877768 0.235605 -0.380152 12 7 0 -0.835248 1.595807 -0.240292 13 1 0 2.026775 -2.269567 -0.494836 14 1 0 4.346962 -3.125709 -0.756135 15 1 0 4.074778 -1.735554 -1.798043 16 1 0 4.979057 -1.544857 -0.295968 17 1 0 3.091874 -3.091130 1.375428 18 7 0 -2.117892 -0.310164 -0.632640 19 1 0 3.408283 2.621026 0.370122 20 1 0 -1.673109 2.113147 -0.395790 21 8 0 0.225176 3.567897 0.042697 22 6 0 -3.010043 -0.230218 0.267880 23 7 0 -4.248759 -0.717482 0.141089 24 1 0 -2.820084 0.232985 1.227641 25 6 0 -4.682284 -1.376350 -1.074693 26 6 0 -5.221364 -0.591999 1.204264 27 1 0 -5.194498 -2.298543 -0.823436 28 1 0 -3.825123 -1.600167 -1.687123 29 1 0 -5.364792 -0.742430 -1.633057 30 1 0 -5.485925 -1.565199 1.605538 31 1 0 -6.123896 -0.117471 0.834170 32 1 0 -4.825311 0.015194 2.006763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6900793 0.2252267 0.1820165 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1318.9136377066 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999918 -0.012336 -0.001187 0.003215 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.246697881 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372530 0.000215867 0.000373928 2 6 0.000057391 0.000002657 -0.000028879 3 8 0.000064391 -0.000027631 -0.000376357 4 6 -0.000087669 0.000192096 -0.000664575 5 6 0.000026991 -0.000015844 0.001160658 6 6 0.000109896 -0.000274075 -0.001289430 7 7 0.000022829 -0.000008337 0.001254788 8 7 0.000099437 -0.000260918 -0.000710027 9 6 0.000070014 0.000258368 -0.000268792 10 7 -0.000238759 -0.000667435 0.000001924 11 6 0.001210278 0.001125899 0.000126408 12 7 0.000280783 -0.000132838 0.000493556 13 1 -0.000071812 0.000066909 -0.000021557 14 1 0.000011744 0.000000902 0.000016387 15 1 -0.000009815 -0.000029862 0.000038372 16 1 -0.000007000 0.000007136 -0.000010385 17 1 -0.000019398 -0.000085635 0.000041307 18 7 -0.001952298 0.000108551 -0.000129915 19 1 0.000012510 -0.000027992 0.000004188 20 1 -0.000075255 -0.000057467 -0.000107316 21 8 0.000159607 0.000005386 0.000224500 22 6 0.001257604 -0.000217561 -0.000279479 23 7 -0.001038330 -0.000158091 0.000078144 24 1 0.000050309 0.000241089 -0.000095362 25 6 0.000557119 -0.000302890 -0.000044504 26 6 -0.000093062 0.000243526 0.000235645 27 1 -0.000032932 -0.000043447 0.000027823 28 1 0.000026552 -0.000008266 0.000118445 29 1 -0.000077050 -0.000036000 -0.000138220 30 1 0.000101324 0.000042865 0.000196651 31 1 -0.000150636 0.000118900 -0.000043473 32 1 0.000107767 -0.000275863 -0.000184453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952298 RMS 0.000427954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624498 RMS 0.000224559 Search for a local minimum. Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.43D-04 DEPred=-1.36D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.4000D+00 8.4555D-01 Trust test= 1.79D+00 RLast= 2.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00227 0.00243 0.00946 0.00973 Eigenvalues --- 0.01126 0.01243 0.01275 0.01344 0.01554 Eigenvalues --- 0.01803 0.01966 0.02085 0.02118 0.02423 Eigenvalues --- 0.02586 0.02700 0.04148 0.05144 0.05263 Eigenvalues --- 0.05511 0.05569 0.05662 0.06227 0.06529 Eigenvalues --- 0.07375 0.07407 0.07455 0.07652 0.08461 Eigenvalues --- 0.15516 0.15746 0.15874 0.15958 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16063 Eigenvalues --- 0.16110 0.16158 0.16579 0.17798 0.19938 Eigenvalues --- 0.22374 0.23513 0.23701 0.24193 0.24686 Eigenvalues --- 0.24837 0.24957 0.24993 0.25059 0.25656 Eigenvalues --- 0.26821 0.27601 0.29887 0.33415 0.33496 Eigenvalues --- 0.33645 0.33679 0.33894 0.33954 0.33967 Eigenvalues --- 0.34013 0.34099 0.34136 0.34336 0.35367 Eigenvalues --- 0.36552 0.36938 0.37536 0.37692 0.38475 Eigenvalues --- 0.40038 0.41438 0.43881 0.44621 0.47007 Eigenvalues --- 0.47446 0.48079 0.49206 0.51194 0.55416 Eigenvalues --- 0.58495 0.68256 0.69986 0.72205 0.94964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-4.41004149D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71192 2.05749 -0.95635 -1.10567 0.29261 Iteration 1 RMS(Cart)= 0.06808277 RMS(Int)= 0.00189198 Iteration 2 RMS(Cart)= 0.00279676 RMS(Int)= 0.00014106 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00014102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87120 0.00002 0.00049 -0.00024 0.00025 2.87145 R2 2.64541 0.00035 -0.00088 0.00115 0.00027 2.64568 R3 2.71860 -0.00036 0.00096 -0.00139 -0.00043 2.71817 R4 2.04386 -0.00003 -0.00001 -0.00004 -0.00004 2.04381 R5 2.05308 0.00001 -0.00003 -0.00002 -0.00006 2.05303 R6 2.04792 0.00002 0.00022 -0.00015 0.00007 2.04799 R7 2.04224 0.00000 -0.00004 0.00005 0.00001 2.04226 R8 1.79072 0.00003 0.00031 -0.00041 -0.00010 1.79062 R9 2.70564 0.00021 -0.00081 0.00090 0.00005 2.70569 R10 2.65749 -0.00004 -0.00013 -0.00154 -0.00166 2.65584 R11 2.26384 -0.00011 -0.00465 0.00368 -0.00098 2.26287 R12 2.68138 0.00005 -0.00053 0.00037 -0.00016 2.68122 R13 2.60535 -0.00008 -0.00059 0.00026 -0.00037 2.60497 R14 2.43706 -0.00012 0.00035 -0.00021 0.00014 2.43720 R15 2.02299 -0.00001 -0.00011 0.00007 -0.00004 2.02295 R16 2.56710 0.00002 -0.00116 0.00084 -0.00032 2.56678 R17 2.52635 0.00017 -0.00170 0.00145 -0.00024 2.52610 R18 2.56646 -0.00009 0.00104 -0.00068 0.00035 2.56681 R19 2.42668 0.00060 -0.00101 0.00034 -0.00063 2.42605 R20 2.58521 -0.00024 -0.00160 0.00005 -0.00151 2.58370 R21 2.60448 -0.00107 0.00715 -0.00652 0.00062 2.60510 R22 1.88389 -0.00005 -0.00016 0.00029 0.00013 1.88402 R23 2.40022 -0.00009 -0.00168 -0.00006 -0.00174 2.39848 R24 2.52681 -0.00077 -0.01257 0.01262 0.00005 2.52686 R25 2.04561 -0.00000 -0.00011 0.00015 0.00004 2.04565 R26 2.73859 0.00027 -0.00339 0.00272 -0.00068 2.73791 R27 2.73328 -0.00012 -0.00356 0.00231 -0.00125 2.73204 R28 2.04923 -0.00004 0.00097 -0.00038 0.00059 2.04981 R29 2.03520 0.00009 0.00023 -0.00067 -0.00043 2.03477 R30 2.05228 -0.00008 0.00101 -0.00066 0.00035 2.05263 R31 2.05114 -0.00006 -0.00050 0.00043 -0.00007 2.05107 R32 2.04991 0.00010 0.00111 -0.00042 0.00069 2.05060 R33 2.04365 0.00004 0.00008 -0.00019 -0.00011 2.04354 A1 1.95137 -0.00005 0.00151 -0.00170 -0.00018 1.95119 A2 1.94478 0.00004 -0.00026 0.00039 0.00013 1.94491 A3 1.92995 0.00004 0.00006 0.00023 0.00029 1.93024 A4 1.87284 0.00007 0.00098 -0.00062 0.00037 1.87321 A5 1.91976 -0.00002 0.00083 -0.00083 0.00000 1.91976 A6 1.84122 -0.00008 -0.00336 0.00273 -0.00063 1.84060 A7 1.91014 0.00001 -0.00063 0.00060 -0.00003 1.91011 A8 1.93170 0.00006 -0.00007 0.00013 0.00007 1.93176 A9 1.92594 -0.00003 -0.00030 -0.00018 -0.00048 1.92546 A10 1.88930 -0.00003 0.00029 -0.00011 0.00017 1.88947 A11 1.90132 0.00001 0.00038 -0.00019 0.00019 1.90151 A12 1.90483 -0.00002 0.00036 -0.00026 0.00009 1.90492 A13 1.90763 -0.00003 0.00101 -0.00121 -0.00020 1.90743 A14 1.91949 0.00011 0.00042 -0.00031 0.00011 1.91960 A15 2.27058 -0.00001 -0.00178 0.00052 -0.00127 2.26931 A16 2.09311 -0.00009 0.00136 -0.00021 0.00115 2.09426 A17 2.38504 0.00019 -0.00023 0.00001 -0.00019 2.38484 A18 2.07705 -0.00012 0.00044 -0.00002 0.00040 2.07745 A19 1.82086 -0.00006 -0.00027 0.00011 -0.00016 1.82070 A20 1.93606 0.00021 0.00008 0.00007 0.00010 1.93616 A21 2.24014 -0.00007 -0.00048 -0.00007 -0.00056 2.23958 A22 2.10697 -0.00013 0.00045 0.00004 0.00047 2.10744 A23 1.85884 -0.00018 -0.00076 0.00066 -0.00012 1.85872 A24 2.11717 -0.00009 -0.00058 0.00074 0.00014 2.11731 A25 2.21635 0.00001 0.00025 0.00027 0.00051 2.21686 A26 1.94168 0.00011 0.00086 -0.00081 0.00003 1.94171 A27 1.86698 -0.00007 0.00005 0.00019 0.00023 1.86722 A28 2.22834 0.00005 -0.00157 0.00072 -0.00086 2.22748 A29 2.18781 0.00001 0.00156 -0.00091 0.00065 2.18845 A30 1.98277 0.00009 0.00095 -0.00158 -0.00054 1.98223 A31 2.15419 -0.00024 0.00014 0.00142 0.00133 2.15552 A32 2.10148 0.00027 0.00297 0.00203 0.00460 2.10608 A33 2.02686 -0.00003 -0.00212 -0.00345 -0.00595 2.02092 A34 2.20419 0.00011 -0.00029 -0.00022 -0.00046 2.20374 A35 2.00753 -0.00010 0.00051 0.00239 0.00285 2.01039 A36 2.06451 -0.00000 0.00094 -0.00239 -0.00153 2.06298 A37 2.06827 0.00162 -0.00418 0.00103 -0.00316 2.06511 A38 2.16583 -0.00026 -0.00677 0.00741 0.00057 2.16640 A39 2.13209 0.00038 0.01129 -0.01126 -0.00005 2.13204 A40 1.98512 -0.00011 -0.00467 0.00418 -0.00057 1.98456 A41 2.12041 -0.00004 -0.00276 0.00481 0.00112 2.12153 A42 2.11955 0.00014 0.00076 0.00135 0.00118 2.12074 A43 2.04311 -0.00010 0.00402 -0.00600 -0.00290 2.04021 A44 1.91087 0.00001 0.00626 -0.00418 0.00208 1.91295 A45 1.91076 0.00013 0.00248 -0.00204 0.00043 1.91119 A46 1.93258 -0.00021 -0.00198 0.00004 -0.00193 1.93066 A47 1.90812 -0.00002 -0.00141 0.00134 -0.00009 1.90803 A48 1.89513 0.00006 -0.00414 0.00267 -0.00145 1.89368 A49 1.90616 0.00004 -0.00127 0.00223 0.00096 1.90713 A50 1.93677 -0.00028 -0.00215 0.00091 -0.00124 1.93553 A51 1.92478 0.00018 0.00403 -0.00206 0.00196 1.92674 A52 1.92613 0.00004 0.00232 -0.00169 0.00063 1.92675 A53 1.89184 0.00004 -0.00184 0.00104 -0.00080 1.89104 A54 1.89478 0.00000 -0.00115 0.00044 -0.00071 1.89407 A55 1.88837 0.00003 -0.00132 0.00146 0.00012 1.88849 D1 1.07938 -0.00003 -0.00278 0.00149 -0.00129 1.07809 D2 -3.12301 -0.00003 -0.00287 0.00182 -0.00106 -3.12406 D3 -1.01269 -0.00003 -0.00267 0.00145 -0.00121 -1.01390 D4 -3.10802 0.00005 -0.00067 -0.00019 -0.00086 -3.10888 D5 -1.02723 0.00005 -0.00076 0.00014 -0.00062 -1.02785 D6 1.08310 0.00005 -0.00056 -0.00022 -0.00078 1.08231 D7 -1.06611 -0.00001 -0.00497 0.00360 -0.00138 -1.06748 D8 1.01469 -0.00000 -0.00506 0.00392 -0.00114 1.01355 D9 3.12501 -0.00000 -0.00485 0.00356 -0.00130 3.12371 D10 -1.07574 0.00007 -0.00591 0.00398 -0.00193 -1.07766 D11 3.07002 0.00001 -0.00718 0.00497 -0.00222 3.06780 D12 1.07553 0.00008 -0.00418 0.00250 -0.00168 1.07386 D13 -0.77339 0.00011 -0.01107 0.00674 -0.00433 -0.77771 D14 2.51591 -0.00007 -0.01569 0.00496 -0.01073 2.50518 D15 1.36813 0.00012 -0.00869 0.00447 -0.00423 1.36390 D16 -1.62576 -0.00006 -0.01332 0.00269 -0.01063 -1.63639 D17 -2.86850 0.00009 -0.00893 0.00457 -0.00436 -2.87286 D18 0.42080 -0.00008 -0.01356 0.00279 -0.01077 0.41004 D19 3.14019 0.00012 -0.00145 0.00429 0.00284 -3.14016 D20 0.02583 -0.00010 0.00176 -0.00157 0.00017 0.02600 D21 -0.00301 0.00025 -0.00199 0.00446 0.00244 -0.00057 D22 -3.11737 0.00004 0.00122 -0.00140 -0.00023 -3.11760 D23 -0.02632 0.00008 0.00108 -0.00160 -0.00057 -0.02688 D24 -3.03854 -0.00000 -0.00923 0.00063 -0.00877 -3.04730 D25 3.11670 -0.00004 0.00153 -0.00175 -0.00021 3.11649 D26 0.10447 -0.00012 -0.00877 0.00048 -0.00841 0.09607 D27 -3.12532 0.00021 -0.00216 0.00224 0.00007 -3.12526 D28 0.02219 -0.00016 0.00375 -0.00570 -0.00197 0.02023 D29 -0.00831 0.00040 -0.00505 0.00752 0.00248 -0.00583 D30 3.13921 0.00003 0.00087 -0.00041 0.00045 3.13965 D31 3.11440 -0.00001 -0.00021 0.00175 0.00156 3.11596 D32 -0.01656 0.00007 -0.00252 0.00223 -0.00025 -0.01680 D33 -0.00790 -0.00016 0.00208 -0.00240 -0.00033 -0.00823 D34 -3.13886 -0.00008 -0.00024 -0.00192 -0.00214 -3.14099 D35 0.02071 -0.00047 0.00582 -0.00936 -0.00355 0.01717 D36 -3.12628 -0.00013 0.00045 -0.00212 -0.00169 -3.12798 D37 -3.04147 0.00023 -0.00845 0.00631 -0.00214 -3.04361 D38 -0.02635 0.00037 -0.00451 0.00789 0.00338 -0.02297 D39 3.02739 0.00003 0.00548 -0.00142 0.00406 3.03145 D40 -0.12452 -0.00005 0.00767 -0.00187 0.00581 -0.11872 D41 0.02113 -0.00011 0.00134 -0.00315 -0.00181 0.01932 D42 -3.13078 -0.00019 0.00353 -0.00361 -0.00006 -3.13085 D43 0.00164 -0.00002 0.00005 0.00062 0.00067 0.00231 D44 -3.12748 0.00008 -0.00264 0.00118 -0.00144 -3.12893 D45 0.00031 0.00000 0.00289 -0.00395 -0.00105 -0.00074 D46 3.10152 -0.00001 0.00302 -0.00431 -0.00149 3.10002 D47 0.01414 -0.00004 -0.00370 0.00482 0.00112 0.01526 D48 3.02258 0.00004 0.00710 0.00284 0.00983 3.03241 D49 -3.08866 -0.00004 -0.00367 0.00505 0.00133 -3.08733 D50 -0.08021 0.00004 0.00713 0.00307 0.01004 -0.07017 D51 2.03070 -0.00048 -0.09186 -0.00638 -0.09825 1.93245 D52 -1.14844 -0.00049 -0.09192 -0.00661 -0.09851 -1.24696 D53 3.13913 -0.00012 0.00674 -0.00522 0.00153 3.14067 D54 -0.02155 0.00011 -0.01874 0.01741 -0.00135 -0.02289 D55 -0.01453 0.00022 -0.02369 0.01527 -0.00848 -0.02301 D56 -3.13951 0.00014 0.01327 0.00318 0.01652 -3.12299 D57 -3.13847 -0.00001 -0.00024 -0.00550 -0.00582 3.13889 D58 0.01974 -0.00009 0.03671 -0.01759 0.01918 0.03892 D59 2.32644 -0.00005 -0.02257 -0.00272 -0.02534 2.30110 D60 0.23490 -0.00011 -0.02612 -0.00057 -0.02676 0.20814 D61 -1.86773 -0.00010 -0.02489 -0.00205 -0.02701 -1.89474 D62 -0.83107 0.00003 -0.05819 0.00892 -0.04920 -0.88027 D63 -2.92261 -0.00003 -0.06174 0.01107 -0.05062 -2.97323 D64 1.25794 -0.00002 -0.06051 0.00959 -0.05087 1.20707 D65 -1.99900 -0.00013 -0.03485 -0.00273 -0.03759 -2.03659 D66 2.18759 -0.00011 -0.03380 -0.00328 -0.03707 2.15051 D67 0.10215 -0.00028 -0.03616 -0.00270 -0.03887 0.06328 D68 1.15850 -0.00021 0.00066 -0.01440 -0.01374 1.14476 D69 -0.93809 -0.00018 0.00171 -0.01495 -0.01322 -0.95132 D70 -3.02353 -0.00036 -0.00065 -0.01437 -0.01502 -3.03855 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.310475 0.001800 NO RMS Displacement 0.068884 0.001200 NO Predicted change in Energy=-1.204138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.045513 -5.017313 1.433289 2 6 0 7.034072 -6.122477 2.476066 3 8 0 6.883216 -5.523147 0.137957 4 6 0 4.525093 -0.856922 1.563636 5 6 0 4.760221 -2.265024 1.673126 6 6 0 3.993298 -3.418001 1.982283 7 7 0 4.726112 -4.479012 1.957976 8 7 0 5.986568 -4.070441 1.659226 9 6 0 6.034841 -2.748298 1.468117 10 7 0 7.147965 -2.040423 1.144332 11 6 0 6.938840 -0.778989 1.029324 12 7 0 5.715330 -0.197030 1.212853 13 1 0 7.961488 -4.445550 1.494943 14 1 0 7.864574 -6.799075 2.295015 15 1 0 7.143182 -5.709910 3.472259 16 1 0 6.109521 -6.679502 2.422456 17 1 0 7.605194 -6.102448 -0.064574 18 7 0 7.977851 0.083671 0.752373 19 1 0 2.949237 -3.479074 2.210691 20 1 0 5.660004 0.798299 1.197647 21 8 0 3.517081 -0.229985 1.721010 22 6 0 8.008409 0.643583 -0.386263 23 7 0 8.959274 1.498983 -0.776303 24 1 0 7.260994 0.448287 -1.144591 25 6 0 10.042094 1.883019 0.106394 26 6 0 8.926192 2.122282 -2.080352 27 1 0 10.987311 1.798490 -0.418987 28 1 0 10.052797 1.234156 0.965615 29 1 0 9.921247 2.911206 0.435130 30 1 0 9.783111 1.821865 -2.674903 31 1 0 8.939672 3.202984 -1.983378 32 1 0 8.025700 1.841796 -2.609368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519507 0.000000 3 O 1.400033 2.418411 0.000000 4 C 4.866042 5.903692 5.419130 0.000000 5 C 3.585411 4.549182 4.180815 1.431791 0.000000 6 C 3.489299 4.099307 4.023034 2.649000 1.418840 7 N 2.438172 2.880290 3.009283 3.649034 2.232498 8 N 1.438394 2.444452 2.286611 3.531537 2.182579 9 C 2.484170 3.660533 3.191998 2.421935 1.378491 10 N 2.992636 4.295306 3.634866 2.907911 2.455888 11 C 4.258868 5.536695 4.827490 2.473406 2.714619 12 N 5.005308 6.200461 5.557597 1.405408 2.323937 13 H 1.081538 2.152856 2.040906 4.969082 3.877441 14 H 2.141988 1.086416 2.691460 6.855380 5.530043 15 H 2.155604 1.083751 3.349632 5.835128 4.558796 16 H 2.148814 1.080715 2.674827 6.095115 4.676507 17 H 1.932448 2.604119 0.947556 6.297114 5.083237 18 N 5.230004 6.509847 5.745619 3.669388 4.088679 19 H 4.444098 4.872769 4.893940 3.126929 2.245565 20 H 5.983018 7.170743 6.525325 2.040031 3.227946 21 O 5.954085 6.903680 6.469504 1.197458 2.385178 22 C 6.023594 7.410926 6.290424 4.264636 4.822012 23 N 7.141911 8.507112 7.379444 5.539636 6.148129 24 H 6.046874 7.505704 6.119287 4.064876 4.642785 25 C 7.639027 8.874205 8.051758 6.329940 6.896310 26 C 8.176579 9.608179 8.218712 6.443910 7.119857 27 H 8.088503 9.314030 8.411905 7.262387 7.724359 28 H 6.952938 8.094085 7.509488 5.940181 6.384057 29 H 8.492796 9.700960 8.969741 6.677634 7.413648 30 H 8.434811 9.859121 8.382767 7.265526 7.799836 31 H 9.101359 10.511050 9.212733 6.967974 7.793391 32 H 8.021922 9.501296 7.943265 6.078758 6.772672 6 7 8 9 10 6 C 0.000000 7 N 1.289710 0.000000 8 N 2.122067 1.358282 0.000000 9 C 2.209245 2.224433 1.336755 0.000000 10 N 3.542853 3.531870 2.394773 1.358297 0.000000 11 C 4.068013 4.410071 3.483856 2.210867 1.283812 12 N 3.732569 4.457480 3.908470 2.583838 2.335644 13 H 4.127939 3.268512 2.016929 2.567752 2.563081 14 H 5.149392 3.917427 3.372919 4.521115 4.947967 15 H 4.170688 3.106507 2.704201 3.743814 4.345619 16 H 3.912740 2.640401 2.721183 4.046072 4.922705 17 H 4.943852 3.874967 3.117770 4.008175 4.262694 18 N 5.445278 5.731087 4.695130 3.508223 2.313897 19 H 1.070498 2.054514 3.143121 3.256748 4.564664 20 H 4.601168 5.412972 4.901462 3.576592 3.205497 21 O 3.233960 4.424041 4.566321 3.570011 4.097995 22 C 6.182847 6.519962 5.522128 4.340341 3.207331 23 N 7.513151 7.818719 6.766629 5.623978 4.415549 24 H 5.950072 6.350577 5.468497 4.306722 3.383137 25 C 8.258796 8.494908 7.369008 6.273872 4.984646 26 C 8.457729 8.804876 7.808691 6.683868 5.557768 27 H 9.049535 9.179302 7.985659 6.982937 5.649937 28 H 7.706731 7.873922 6.719678 5.679474 4.380965 29 H 8.808696 9.160994 8.107004 6.942709 5.719501 30 H 9.092168 9.313316 8.241219 7.218070 6.037202 31 H 9.166817 9.607363 8.654023 7.467839 6.362869 32 H 8.062816 8.467617 7.571889 6.454330 5.471042 11 12 13 14 15 11 C 0.000000 12 N 1.367237 0.000000 13 H 3.834876 4.814013 0.000000 14 H 6.220964 7.026900 2.487688 0.000000 15 H 5.506693 6.126624 2.485560 1.758576 0.000000 16 H 6.119202 6.606131 3.046408 1.763732 1.763703 17 H 5.475386 6.330669 2.303118 2.473910 3.588416 18 N 1.378561 2.325906 4.589719 7.054415 6.454459 19 H 4.960143 4.406673 5.154515 5.932121 4.915013 20 H 2.037545 0.996981 5.734384 7.986516 7.051982 21 O 3.533875 2.256460 6.129832 7.898299 6.800372 22 C 2.274110 2.919249 5.425902 7.912212 7.483561 23 N 3.540000 4.166098 6.441398 8.915668 8.562512 24 H 2.517120 2.891894 5.604237 8.044841 7.697569 25 C 4.191453 4.926636 6.804982 9.214685 8.796892 26 C 4.694361 5.151120 7.539880 9.993071 9.764929 27 H 5.013095 5.868456 7.197692 9.541248 9.289520 28 H 3.708577 4.574171 6.075593 8.431396 7.935312 29 H 4.781774 5.287317 7.686723 10.098447 9.553295 30 H 5.345617 5.978078 7.745090 10.134174 10.073949 31 H 5.379202 5.672069 8.459056 10.931682 10.603350 32 H 4.614094 4.909582 7.508676 9.936981 9.736185 16 17 18 19 20 16 H 0.000000 17 H 2.958944 0.000000 18 N 7.212513 6.250947 0.000000 19 H 4.502775 5.808344 6.332994 0.000000 20 H 7.590766 7.279923 2.466045 5.164343 0.000000 21 O 6.986347 7.374741 4.575491 3.334489 2.433803 22 C 8.069836 6.765723 1.269222 7.023938 2.836849 23 N 9.232593 7.753828 2.302856 8.356060 3.908019 24 H 8.053266 6.648086 2.060412 6.728547 2.858628 25 C 9.702888 8.350772 2.813546 9.137217 4.644369 26 C 10.280093 8.570564 3.616574 9.247282 4.813126 27 H 10.185430 8.601694 3.656437 9.968878 5.656331 28 H 8.960904 7.802423 2.382118 8.615412 4.420457 29 H 10.510014 9.319859 3.445633 9.622745 4.817053 30 H 10.571262 8.622753 4.245762 9.933319 5.748421 31 H 11.184125 9.594462 4.259054 9.905829 5.163105 32 H 10.079857 8.352474 3.794021 8.792902 4.602040 21 22 23 24 25 21 O 0.000000 22 C 5.037435 0.000000 23 N 6.232445 1.337155 0.000000 24 H 4.763256 1.082512 2.030702 0.000000 25 C 7.046103 2.432033 1.448840 3.370154 0.000000 26 C 7.017264 2.428747 1.445731 2.539840 2.466646 27 H 8.031104 3.195111 2.080941 4.029266 1.084714 28 H 6.740172 2.521085 2.073693 3.586742 1.076753 29 H 7.248028 3.078270 2.094597 3.954546 1.086204 30 H 7.924473 3.126626 2.094670 3.254174 2.793999 31 H 7.410281 3.157303 2.088309 3.333149 2.706435 32 H 6.585750 2.525512 2.085476 2.161531 3.382737 26 27 28 29 30 26 C 0.000000 27 H 2.667056 0.000000 28 H 3.366886 1.763210 0.000000 29 H 2.817834 1.761859 1.763864 0.000000 30 H 1.085381 2.557304 3.697499 3.298190 0.000000 31 H 1.085129 2.934748 3.716435 2.626367 1.759854 32 H 1.081395 3.683854 4.154377 3.742420 1.758745 31 32 31 H 0.000000 32 H 1.755005 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829127 -1.789603 -0.037265 2 6 0 4.115200 -2.081168 -0.792188 3 8 0 2.908789 -2.193732 1.300803 4 6 0 0.340536 2.391900 -0.019432 5 6 0 1.483657 1.532615 0.050784 6 6 0 2.880652 1.687949 0.244131 7 7 0 3.481591 0.547665 0.199703 8 7 0 2.523470 -0.384070 -0.042790 9 6 0 1.312218 0.175814 -0.122243 10 7 0 0.150124 -0.491584 -0.343798 11 6 0 -0.880012 0.273072 -0.391687 12 7 0 -0.820626 1.629964 -0.234673 13 1 0 1.988056 -2.269415 -0.519038 14 1 0 4.297264 -3.152212 -0.796198 15 1 0 4.040196 -1.745652 -1.819962 16 1 0 4.949762 -1.585116 -0.317441 17 1 0 3.044883 -3.130758 1.337183 18 7 0 -2.129116 -0.245784 -0.658061 19 1 0 3.431106 2.590499 0.412563 20 1 0 -1.653630 2.158007 -0.380434 21 8 0 0.265424 3.583045 0.077709 22 6 0 -2.987980 -0.257743 0.276356 23 7 0 -4.231590 -0.731529 0.146180 24 1 0 -2.762287 0.104893 1.271037 25 6 0 -4.714740 -1.256757 -1.114708 26 6 0 -5.172203 -0.696567 1.243524 27 1 0 -5.196550 -2.214422 -0.949353 28 1 0 -3.886929 -1.386461 -1.790950 29 1 0 -5.438041 -0.579243 -1.559288 30 1 0 -5.455978 -1.700673 1.542345 31 1 0 -6.069887 -0.159443 0.955139 32 1 0 -4.737376 -0.194205 2.096737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6820241 0.2265105 0.1827681 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1319.1990296211 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 -0.009905 -0.000955 0.002578 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.246848558 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264254 0.000089614 0.000355023 2 6 0.000036358 0.000082239 -0.000109676 3 8 0.000033317 0.000131218 -0.000291820 4 6 0.000177904 -0.000180531 -0.000492379 5 6 0.000115428 -0.000429046 0.001035026 6 6 0.000144495 -0.000108531 -0.000883500 7 7 -0.000076999 -0.000096542 0.000811022 8 7 0.000101760 -0.000190307 -0.000376435 9 6 -0.000295717 0.000173536 -0.000421786 10 7 0.000056784 -0.000759046 -0.000212972 11 6 0.001075033 0.001009042 0.000145621 12 7 0.000579004 -0.000032135 0.000544734 13 1 -0.000012264 0.000006986 0.000002134 14 1 0.000011770 -0.000025550 0.000038328 15 1 -0.000006039 -0.000033883 0.000010655 16 1 0.000004923 -0.000021547 0.000003905 17 1 0.000003917 -0.000150064 0.000042679 18 7 -0.002395463 0.000454323 0.000213567 19 1 0.000011723 -0.000092291 0.000050058 20 1 0.000021372 -0.000052001 -0.000166855 21 8 -0.000654650 0.000535900 0.000235334 22 6 0.001541887 -0.000783775 -0.000670548 23 7 -0.000568335 0.000588387 0.000132068 24 1 -0.000035581 0.000330009 0.000075940 25 6 0.000674461 -0.000083361 -0.000082581 26 6 -0.000078167 0.000264789 -0.000222186 27 1 -0.000159775 -0.000115076 0.000021830 28 1 0.000054675 -0.000070905 0.000174832 29 1 -0.000076712 -0.000152041 -0.000000469 30 1 0.000048440 0.000018864 0.000208241 31 1 -0.000147178 0.000024697 -0.000005723 32 1 0.000077884 -0.000332970 -0.000164066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395463 RMS 0.000448552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108000 RMS 0.000259052 Search for a local minimum. Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.51D-04 DEPred=-1.20D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.4000D+00 5.6664D-01 Trust test= 1.25D+00 RLast= 1.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- -0.00692 0.00110 0.00230 0.00600 0.00946 Eigenvalues --- 0.01117 0.01240 0.01272 0.01335 0.01508 Eigenvalues --- 0.01626 0.01824 0.01969 0.02091 0.02225 Eigenvalues --- 0.02475 0.02682 0.04010 0.05135 0.05255 Eigenvalues --- 0.05514 0.05617 0.05663 0.06120 0.06426 Eigenvalues --- 0.07378 0.07424 0.07434 0.07713 0.08453 Eigenvalues --- 0.15386 0.15761 0.15864 0.15927 0.15993 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16055 Eigenvalues --- 0.16113 0.16225 0.16468 0.17798 0.19943 Eigenvalues --- 0.22327 0.23148 0.23663 0.24532 0.24679 Eigenvalues --- 0.24805 0.24888 0.25002 0.25066 0.25372 Eigenvalues --- 0.26815 0.27595 0.30245 0.33410 0.33496 Eigenvalues --- 0.33646 0.33671 0.33786 0.33902 0.33957 Eigenvalues --- 0.33983 0.34089 0.34133 0.34265 0.35189 Eigenvalues --- 0.36418 0.36916 0.37686 0.38351 0.38609 Eigenvalues --- 0.39914 0.41401 0.42788 0.44101 0.46907 Eigenvalues --- 0.47376 0.48105 0.49444 0.51342 0.53690 Eigenvalues --- 0.58470 0.63325 0.69396 0.72231 0.98941 Use linear search instead of GDIIS. RFO step: Lambda=-7.02437960D-03 EMin=-6.91639685D-03 I= 1 Eig= -6.92D-03 Dot1= -5.19D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.06D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15050427 RMS(Int)= 0.02055730 Iteration 2 RMS(Cart)= 0.12717190 RMS(Int)= 0.00445308 Iteration 3 RMS(Cart)= 0.00764466 RMS(Int)= 0.00034034 Iteration 4 RMS(Cart)= 0.00003613 RMS(Int)= 0.00033996 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 -0.00004 0.00000 -0.00062 -0.00062 2.87083 R2 2.64568 0.00023 0.00000 0.00007 0.00007 2.64574 R3 2.71817 -0.00020 0.00000 -0.00079 -0.00079 2.71738 R4 2.04381 -0.00001 0.00000 0.00022 0.00022 2.04403 R5 2.05303 0.00002 0.00000 -0.00019 -0.00019 2.05284 R6 2.04799 -0.00000 0.00000 -0.00080 -0.00080 2.04719 R7 2.04226 0.00001 0.00000 -0.00020 -0.00020 2.04206 R8 1.79062 0.00009 0.00000 -0.00178 -0.00178 1.78885 R9 2.70569 0.00057 0.00000 0.00161 0.00156 2.70725 R10 2.65584 0.00046 0.00000 -0.00443 -0.00436 2.65148 R11 2.26287 0.00086 0.00000 0.01210 0.01210 2.27497 R12 2.68122 0.00006 0.00000 -0.00015 -0.00014 2.68108 R13 2.60497 -0.00005 0.00000 -0.00041 -0.00036 2.60461 R14 2.43720 -0.00010 0.00000 0.00027 0.00013 2.43732 R15 2.02295 0.00000 0.00000 0.00038 0.00038 2.02333 R16 2.56678 0.00005 0.00000 0.00220 0.00210 2.56888 R17 2.52610 0.00022 0.00000 0.00197 0.00204 2.52814 R18 2.56681 0.00025 0.00000 0.00279 0.00273 2.56954 R19 2.42605 0.00081 0.00000 0.00007 0.00012 2.42617 R20 2.58370 -0.00021 0.00000 0.00603 0.00613 2.58984 R21 2.60510 -0.00065 0.00000 0.00232 0.00232 2.60742 R22 1.88402 -0.00005 0.00000 -0.00016 -0.00016 1.88386 R23 2.39848 0.00037 0.00000 0.01015 0.01015 2.40863 R24 2.52686 -0.00005 0.00000 0.04194 0.04194 2.56879 R25 2.04565 -0.00009 0.00000 -0.00325 -0.00325 2.04240 R26 2.73791 0.00033 0.00000 0.00935 0.00935 2.74726 R27 2.73204 0.00016 0.00000 0.00927 0.00927 2.74130 R28 2.04981 -0.00014 0.00000 -0.00030 -0.00030 2.04952 R29 2.03477 0.00018 0.00000 -0.00222 -0.00222 2.03255 R30 2.05263 -0.00014 0.00000 -0.00164 -0.00164 2.05099 R31 2.05107 -0.00008 0.00000 0.00061 0.00061 2.05168 R32 2.05060 0.00002 0.00000 -0.00206 -0.00206 2.04854 R33 2.04354 0.00010 0.00000 0.00016 0.00016 2.04370 A1 1.95119 -0.00001 0.00000 -0.00497 -0.00499 1.94620 A2 1.94491 0.00003 0.00000 0.00124 0.00120 1.94611 A3 1.93024 -0.00000 0.00000 -0.00102 -0.00106 1.92918 A4 1.87321 0.00001 0.00000 -0.00585 -0.00585 1.86736 A5 1.91976 -0.00002 0.00000 -0.00202 -0.00201 1.91775 A6 1.84060 -0.00001 0.00000 0.01349 0.01349 1.85409 A7 1.91011 0.00005 0.00000 0.00131 0.00131 1.91142 A8 1.93176 0.00004 0.00000 -0.00156 -0.00156 1.93020 A9 1.92546 0.00001 0.00000 0.00035 0.00035 1.92581 A10 1.88947 -0.00004 0.00000 0.00041 0.00041 1.88988 A11 1.90151 -0.00003 0.00000 -0.00029 -0.00029 1.90122 A12 1.90492 -0.00002 0.00000 -0.00020 -0.00020 1.90472 A13 1.90743 -0.00003 0.00000 -0.00344 -0.00344 1.90399 A14 1.91960 0.00002 0.00000 -0.00071 -0.00114 1.91846 A15 2.26931 0.00008 0.00000 -0.00489 -0.00509 2.26423 A16 2.09426 -0.00010 0.00000 0.00553 0.00531 2.09958 A17 2.38484 0.00019 0.00000 -0.00495 -0.00436 2.38048 A18 2.07745 -0.00014 0.00000 0.00266 0.00276 2.08021 A19 1.82070 -0.00005 0.00000 0.00191 0.00105 1.82175 A20 1.93616 0.00019 0.00000 -0.00536 -0.00798 1.92818 A21 2.23958 0.00001 0.00000 0.00051 -0.00025 2.23933 A22 2.10744 -0.00019 0.00000 0.00452 0.00376 2.11120 A23 1.85872 -0.00014 0.00000 0.00594 0.00387 1.86259 A24 2.11731 -0.00012 0.00000 0.00361 0.00401 2.12133 A25 2.21686 0.00005 0.00000 -0.00023 0.00015 2.21701 A26 1.94171 0.00008 0.00000 -0.00735 -0.00867 1.93304 A27 1.86722 -0.00007 0.00000 0.00259 0.00182 1.86903 A28 2.22748 0.00012 0.00000 -0.00117 -0.00104 2.22644 A29 2.18845 -0.00005 0.00000 -0.00133 -0.00074 2.18771 A30 1.98223 0.00010 0.00000 -0.00239 -0.00264 1.97959 A31 2.15552 -0.00028 0.00000 0.00265 0.00258 2.15810 A32 2.10608 0.00025 0.00000 0.00900 0.00894 2.11502 A33 2.02092 0.00002 0.00000 -0.01234 -0.01239 2.00853 A34 2.20374 0.00018 0.00000 -0.00172 -0.00171 2.20203 A35 2.01039 -0.00004 0.00000 0.01398 0.01397 2.02435 A36 2.06298 -0.00014 0.00000 -0.01268 -0.01268 2.05031 A37 2.06511 0.00211 0.00000 0.00608 0.00608 2.07119 A38 2.16640 0.00003 0.00000 0.03149 0.03135 2.19775 A39 2.13204 0.00013 0.00000 -0.03779 -0.03793 2.09411 A40 1.98456 -0.00016 0.00000 0.00686 0.00672 1.99127 A41 2.12153 -0.00004 0.00000 0.01526 0.01493 2.13647 A42 2.12074 -0.00016 0.00000 -0.00743 -0.00774 2.11299 A43 2.04021 0.00020 0.00000 -0.00618 -0.00650 2.03371 A44 1.91295 -0.00013 0.00000 -0.00090 -0.00090 1.91205 A45 1.91119 0.00012 0.00000 -0.00108 -0.00108 1.91011 A46 1.93066 -0.00006 0.00000 -0.00017 -0.00017 1.93049 A47 1.90803 -0.00002 0.00000 -0.00188 -0.00188 1.90615 A48 1.89368 0.00014 0.00000 0.00310 0.00310 1.89678 A49 1.90713 -0.00004 0.00000 0.00094 0.00094 1.90806 A50 1.93553 -0.00028 0.00000 0.00762 0.00763 1.94316 A51 1.92674 0.00012 0.00000 -0.00572 -0.00573 1.92102 A52 1.92675 -0.00002 0.00000 -0.00520 -0.00521 1.92155 A53 1.89104 0.00009 0.00000 0.00117 0.00118 1.89222 A54 1.89407 0.00001 0.00000 0.00139 0.00140 1.89547 A55 1.88849 0.00009 0.00000 0.00080 0.00077 1.88927 D1 1.07809 -0.00001 0.00000 0.00221 0.00221 1.08030 D2 -3.12406 -0.00001 0.00000 0.00257 0.00258 -3.12149 D3 -1.01390 -0.00001 0.00000 0.00152 0.00152 -1.01238 D4 -3.10888 0.00001 0.00000 -0.00782 -0.00782 -3.11670 D5 -1.02785 0.00002 0.00000 -0.00745 -0.00745 -1.03530 D6 1.08231 0.00002 0.00000 -0.00851 -0.00850 1.07381 D7 -1.06748 0.00002 0.00000 0.00905 0.00905 -1.05844 D8 1.01355 0.00002 0.00000 0.00942 0.00941 1.02296 D9 3.12371 0.00002 0.00000 0.00836 0.00836 3.13207 D10 -1.07766 0.00009 0.00000 0.00400 0.00401 -1.07365 D11 3.06780 0.00005 0.00000 0.00950 0.00949 3.07729 D12 1.07386 0.00007 0.00000 -0.00222 -0.00222 1.07164 D13 -0.77771 0.00010 0.00000 -0.00157 -0.00161 -0.77932 D14 2.50518 -0.00000 0.00000 0.03716 0.03724 2.54242 D15 1.36390 0.00012 0.00000 -0.01088 -0.01092 1.35297 D16 -1.63639 0.00001 0.00000 0.02785 0.02792 -1.60847 D17 -2.87286 0.00009 0.00000 -0.00929 -0.00938 -2.88223 D18 0.41004 -0.00001 0.00000 0.02944 0.02947 0.43951 D19 -3.14016 0.00007 0.00000 -0.00571 -0.00564 3.13739 D20 0.02600 -0.00011 0.00000 0.01861 0.01866 0.04466 D21 -0.00057 0.00017 0.00000 -0.05069 -0.05050 -0.05108 D22 -3.11760 -0.00001 0.00000 -0.02637 -0.02620 3.13938 D23 -0.02688 0.00007 0.00000 -0.03609 -0.03607 -0.06295 D24 -3.04730 0.00001 0.00000 -0.03119 -0.03121 -3.07851 D25 3.11649 -0.00002 0.00000 0.00369 0.00390 3.12039 D26 0.09607 -0.00008 0.00000 0.00859 0.00876 0.10483 D27 -3.12526 0.00010 0.00000 -0.07425 -0.07406 3.08387 D28 0.02023 -0.00014 0.00000 0.02425 0.02421 0.04444 D29 -0.00583 0.00027 0.00000 -0.09618 -0.09593 -0.10175 D30 3.13965 0.00002 0.00000 0.00232 0.00234 -3.14119 D31 3.11596 0.00000 0.00000 0.01340 0.01344 3.12940 D32 -0.01680 0.00011 0.00000 0.00199 0.00199 -0.01481 D33 -0.00823 -0.00013 0.00000 0.03073 0.03082 0.02259 D34 -3.14099 -0.00002 0.00000 0.01932 0.01937 -3.12162 D35 0.01717 -0.00029 0.00000 0.11981 0.11984 0.13701 D36 -3.12798 -0.00006 0.00000 0.02988 0.02993 -3.09805 D37 -3.04361 0.00011 0.00000 -0.06800 -0.06816 -3.11178 D38 -0.02297 0.00020 0.00000 -0.10076 -0.10079 -0.12377 D39 3.03145 0.00005 0.00000 0.00521 0.00518 3.03663 D40 -0.11872 -0.00006 0.00000 0.01629 0.01630 -0.10242 D41 0.01932 -0.00003 0.00000 0.03999 0.03975 0.05908 D42 -3.13085 -0.00014 0.00000 0.05108 0.05087 -3.07997 D43 0.00231 -0.00005 0.00000 -0.00868 -0.00868 -0.00637 D44 -3.12893 0.00009 0.00000 -0.02208 -0.02210 3.13216 D45 -0.00074 -0.00001 0.00000 -0.00787 -0.00787 -0.00861 D46 3.10002 -0.00011 0.00000 -0.02932 -0.02942 3.07060 D47 0.01526 -0.00001 0.00000 0.03331 0.03335 0.04860 D48 3.03241 0.00006 0.00000 0.02995 0.03008 3.06250 D49 -3.08733 0.00008 0.00000 0.05335 0.05326 -3.03407 D50 -0.07017 0.00015 0.00000 0.04999 0.05000 -0.02018 D51 1.93245 -0.00078 0.00000 -0.35333 -0.35336 1.57909 D52 -1.24696 -0.00088 0.00000 -0.37290 -0.37287 -1.61983 D53 3.14067 -0.00006 0.00000 0.00571 0.00599 -3.13653 D54 -0.02289 0.00029 0.00000 0.03974 0.03945 0.01656 D55 -0.02301 0.00030 0.00000 0.02353 0.02378 0.00077 D56 -3.12299 0.00012 0.00000 -0.02491 -0.02486 3.13534 D57 3.13889 -0.00003 0.00000 -0.00739 -0.00744 3.13145 D58 0.03892 -0.00021 0.00000 -0.05583 -0.05608 -0.01716 D59 2.30110 -0.00012 0.00000 -0.04664 -0.04677 2.25434 D60 0.20814 -0.00008 0.00000 -0.04312 -0.04325 0.16489 D61 -1.89474 -0.00007 0.00000 -0.04348 -0.04361 -1.93835 D62 -0.88027 0.00005 0.00000 -0.00039 -0.00026 -0.88053 D63 -2.97323 0.00008 0.00000 0.00313 0.00325 -2.96998 D64 1.20707 0.00009 0.00000 0.00277 0.00290 1.20997 D65 -2.03659 -0.00006 0.00000 0.05054 0.05035 -1.98625 D66 2.15051 -0.00006 0.00000 0.04787 0.04769 2.19821 D67 0.06328 -0.00024 0.00000 0.05385 0.05364 0.11692 D68 1.14476 -0.00022 0.00000 0.00376 0.00396 1.14872 D69 -0.95132 -0.00023 0.00000 0.00109 0.00130 -0.95001 D70 -3.03855 -0.00040 0.00000 0.00706 0.00725 -3.03130 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 1.107817 0.001800 NO RMS Displacement 0.270248 0.001200 NO Predicted change in Energy=-1.760457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046354 -4.929714 1.311380 2 6 0 7.078131 -6.121040 2.253525 3 8 0 6.842894 -5.329418 -0.014904 4 6 0 4.451039 -0.839417 1.803894 5 6 0 4.724603 -2.245383 1.832284 6 6 0 4.006033 -3.425439 2.154805 7 7 0 4.731961 -4.469226 1.937876 8 7 0 5.981870 -4.022256 1.644800 9 6 0 5.994027 -2.689378 1.530377 10 7 0 7.072202 -1.939975 1.177067 11 6 0 6.824590 -0.681185 1.127340 12 7 0 5.594517 -0.138134 1.392363 13 1 0 7.963354 -4.361143 1.387618 14 1 0 7.907405 -6.770949 1.988935 15 1 0 7.215957 -5.793830 3.277019 16 1 0 6.156895 -6.681307 2.181825 17 1 0 7.560499 -5.884828 -0.284433 18 7 0 7.823978 0.233733 0.866641 19 1 0 2.980048 -3.518906 2.446373 20 1 0 5.521436 0.856079 1.394242 21 8 0 3.425623 -0.250320 2.029208 22 6 0 8.052170 0.561829 -0.343675 23 7 0 8.999615 1.439944 -0.766861 24 1 0 7.457534 0.136778 -1.139824 25 6 0 9.891721 2.126847 0.152818 26 6 0 9.173749 1.731139 -2.177260 27 1 0 10.917506 2.005440 -0.177772 28 1 0 9.784778 1.705942 1.136825 29 1 0 9.661223 3.186822 0.188598 30 1 0 10.134695 1.377255 -2.537952 31 1 0 9.117286 2.800475 -2.346004 32 1 0 8.392307 1.255565 -2.754128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519179 0.000000 3 O 1.400068 2.414078 0.000000 4 C 4.869165 5.916023 5.402695 0.000000 5 C 3.587130 4.553817 4.172593 1.432615 0.000000 6 C 3.495392 4.088252 4.047290 2.647391 1.418764 7 N 2.441508 2.886630 3.001553 3.643129 2.226361 8 N 1.437976 2.444837 2.281371 3.535424 2.184753 9 C 2.484846 3.670766 3.174631 2.424454 1.378302 10 N 2.992866 4.317419 3.600237 2.911122 2.456381 11 C 4.258292 5.560989 4.786557 2.473157 2.711754 12 N 5.007357 6.223975 5.521619 1.403103 2.321806 13 H 1.081653 2.151895 2.039622 4.991212 3.894057 14 H 2.142577 1.086318 2.688227 6.867589 5.534936 15 H 2.153879 1.083328 3.345386 5.861832 4.570074 16 H 2.148695 1.080610 2.669048 6.097578 4.674511 17 H 1.929561 2.594168 0.946616 6.283791 5.076254 18 N 5.240580 6.546975 5.717369 3.661531 4.084680 19 H 4.451229 4.858249 4.925182 3.123501 2.245537 20 H 5.983949 7.200129 6.480148 2.046526 3.232011 21 O 5.960008 6.917838 6.453943 1.203860 2.388808 22 C 5.823050 7.235671 6.023059 4.420824 4.867027 23 N 6.979030 8.365603 7.144309 5.700334 6.213930 24 H 5.643298 7.128748 5.614493 4.319426 4.687967 25 C 7.696325 8.964200 8.057256 6.412939 6.973960 26 C 7.814306 9.256359 7.743393 6.690391 7.189165 27 H 8.080826 9.310837 8.392207 7.337262 7.775724 28 H 7.180624 8.356709 7.712163 5.947486 6.457709 29 H 8.600949 9.877883 8.972778 6.779808 7.522020 30 H 8.008312 9.408786 7.885505 7.487937 7.841656 31 H 8.798922 10.242423 8.757970 7.228023 7.887613 32 H 7.523139 9.012100 7.298358 6.379507 6.836949 6 7 8 9 10 6 C 0.000000 7 N 1.289776 0.000000 8 N 2.126083 1.359393 0.000000 9 C 2.209935 2.219623 1.337835 0.000000 10 N 3.544569 3.528834 2.396559 1.359741 0.000000 11 C 4.065818 4.402877 3.484350 2.210230 1.283875 12 N 3.729742 4.449713 3.911543 2.586021 2.340199 13 H 4.138177 3.279690 2.026639 2.587166 2.588540 14 H 5.142048 3.922242 3.373637 4.531061 4.969407 15 H 4.143942 3.117389 2.706581 3.765832 4.391203 16 H 3.902257 2.642583 2.718378 4.048012 4.932297 17 H 4.963135 3.865645 3.111781 3.994780 4.235125 18 N 5.442941 5.729393 4.702376 3.511958 2.320892 19 H 1.070698 2.056910 3.147510 3.257489 4.566168 20 H 4.605029 5.410886 4.906417 3.579405 3.204677 21 O 3.230175 4.417469 4.572709 3.576945 4.108359 22 C 6.205798 6.445214 5.408698 4.279997 3.087396 23 N 7.559361 7.774752 6.690181 5.600193 4.349440 24 H 5.954563 6.173837 5.218168 4.154394 3.135182 25 C 8.335296 8.562578 7.438038 6.347103 5.053495 26 C 8.488956 8.666508 7.609060 6.587730 5.398619 27 H 9.094165 9.200992 8.000962 7.014253 5.673469 28 H 7.794950 8.019061 6.894374 5.817518 4.544491 29 H 8.920153 9.272145 8.223683 7.055383 5.827876 30 H 9.091113 9.132574 7.993503 7.087590 5.846729 31 H 9.227360 9.509535 8.503352 7.410773 6.250300 32 H 8.077674 8.257498 7.281220 6.298516 5.235307 11 12 13 14 15 11 C 0.000000 12 N 1.370482 0.000000 13 H 3.860909 4.842026 0.000000 14 H 6.245003 7.049793 2.484326 0.000000 15 H 5.559984 6.178017 2.486167 1.758415 0.000000 16 H 6.128557 6.614577 3.045853 1.763386 1.763144 17 H 5.441742 6.300890 2.297752 2.464499 3.579236 18 N 1.379788 2.320595 4.626417 7.094510 6.520056 19 H 4.957118 4.401819 5.163688 5.921477 4.879363 20 H 2.032887 0.996897 5.760418 8.013618 7.116006 21 O 3.542879 2.263241 6.156420 7.912433 6.830386 22 C 2.283839 3.089310 5.219283 7.696210 7.362274 23 N 3.580212 4.329812 6.274410 8.729610 8.477139 24 H 2.491929 3.155690 5.184121 7.596592 7.398579 25 C 4.271069 5.013240 6.880214 9.299441 8.925103 26 C 4.717864 5.389554 7.161656 9.552293 9.497751 27 H 5.066876 5.949323 7.191025 9.527871 9.298691 28 H 3.802785 4.585215 6.339558 8.724007 8.211324 29 H 4.887658 5.389107 7.828932 10.270067 9.806619 30 H 5.350545 6.193302 7.283820 9.583670 9.682839 31 H 5.426096 5.917829 8.158447 10.576750 10.444879 32 H 4.612432 5.192631 6.991814 9.335775 9.351604 16 17 18 19 20 16 H 0.000000 17 H 2.947357 0.000000 18 N 7.233716 6.231467 0.000000 19 H 4.490336 5.833988 6.327836 0.000000 20 H 7.605017 7.239859 2.442821 5.167797 0.000000 21 O 6.988614 7.361916 4.575084 3.325089 2.453514 22 C 7.901470 6.465650 1.274592 7.082598 3.084081 23 N 9.095632 7.480379 2.346358 8.435061 4.136302 24 H 7.694887 6.082930 2.041955 6.802405 3.269152 25 C 9.780049 8.355400 2.892920 9.214453 4.717561 26 C 9.943454 8.011762 3.650951 9.343602 5.182736 27 H 10.182863 8.575384 3.714790 10.020369 5.736710 28 H 9.197798 8.036615 2.466807 8.678612 4.354838 29 H 10.659889 9.323713 3.543437 9.731518 4.901405 30 H 10.150842 8.027619 4.270633 10.000243 6.084072 31 H 10.916470 9.061354 4.310672 10.028317 5.540780 32 H 9.610131 7.601086 3.804879 8.895692 5.060678 21 22 23 24 25 21 O 0.000000 22 C 5.262613 0.000000 23 N 6.460989 1.359347 0.000000 24 H 5.142850 1.080793 2.053134 0.000000 25 C 7.140181 2.465712 1.453788 3.399495 0.000000 26 C 7.393342 2.446888 1.450636 2.561964 2.470088 27 H 8.129424 3.212739 2.084495 4.048315 1.084557 28 H 6.712835 2.550060 2.076357 3.614066 1.075578 29 H 7.354216 3.124573 2.098144 3.990453 1.085337 30 H 8.277656 3.133158 2.104543 3.265078 2.803778 31 H 7.800311 3.186742 2.087722 3.362280 2.701414 32 H 7.058041 2.531253 2.086157 2.175193 3.384924 26 27 28 29 30 26 C 0.000000 27 H 2.667186 0.000000 28 H 3.370038 1.760949 0.000000 29 H 2.820271 1.762991 1.762784 0.000000 30 H 1.085702 2.564733 3.706004 3.306476 0.000000 31 H 1.084039 2.928157 3.711286 2.620942 1.759978 32 H 1.081480 3.684637 4.157082 3.741596 1.759959 31 32 31 H 0.000000 32 H 1.754681 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.660542 -1.890574 -0.142785 2 6 0 3.952185 -2.245545 -0.859416 3 8 0 2.658555 -2.362209 1.175451 4 6 0 0.504509 2.469609 0.078758 5 6 0 1.577805 1.520869 0.096459 6 6 0 2.986487 1.566309 0.259063 7 7 0 3.479689 0.374559 0.256126 8 7 0 2.466544 -0.467123 -0.080112 9 6 0 1.302991 0.190647 -0.137430 10 7 0 0.090584 -0.375203 -0.379875 11 6 0 -0.877013 0.468624 -0.372864 12 7 0 -0.714497 1.808435 -0.134714 13 1 0 1.808459 -2.288602 -0.677109 14 1 0 4.053770 -3.325895 -0.910514 15 1 0 3.946267 -1.856570 -1.870487 16 1 0 4.800581 -1.838355 -0.328250 17 1 0 2.727535 -3.306267 1.166616 18 7 0 -2.164675 0.081611 -0.682642 19 1 0 3.604472 2.417736 0.457961 20 1 0 -1.518674 2.391473 -0.219396 21 8 0 0.526633 3.659905 0.257607 22 6 0 -2.929170 -0.309040 0.259443 23 7 0 -4.215579 -0.726130 0.121561 24 1 0 -2.569419 -0.317659 1.278569 25 6 0 -4.885090 -0.774408 -1.167983 26 6 0 -4.989915 -1.157173 1.270016 27 1 0 -5.334749 -1.751499 -1.307143 28 1 0 -4.167962 -0.600090 -1.950419 29 1 0 -5.665332 -0.021886 -1.221743 30 1 0 -5.225496 -2.215469 1.212908 31 1 0 -5.919402 -0.601715 1.321598 32 1 0 -4.435992 -0.975714 2.180972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6438462 0.2320568 0.1835766 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1316.8818705121 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.66D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999064 -0.039840 -0.003573 0.016482 Ang= -4.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.245158015 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484127 -0.002340148 -0.002449003 2 6 -0.000183877 0.000493892 0.000666449 3 8 0.000658219 0.000399162 -0.000859283 4 6 -0.009772240 0.004600226 -0.003612325 5 6 0.003112391 0.001622138 0.011135478 6 6 -0.002767293 -0.000364420 -0.018271680 7 7 0.004974557 -0.004247526 0.019285563 8 7 -0.003463242 0.003370935 -0.006601718 9 6 -0.000408421 -0.000065181 -0.002851826 10 7 -0.000783763 -0.000227334 -0.000825538 11 6 -0.000883731 0.002301865 0.002753513 12 7 0.006313462 -0.000605066 0.001978571 13 1 -0.001124373 0.001406806 0.000691811 14 1 0.000146734 0.000115076 -0.000050527 15 1 0.000082980 -0.000179527 0.000459699 16 1 -0.000065984 0.000069461 -0.000060175 17 1 0.000626341 -0.001020406 -0.000851425 18 7 0.004061438 0.010579228 -0.009853401 19 1 0.000112823 -0.000377639 -0.000518362 20 1 -0.000657638 0.000273459 -0.000271017 21 8 0.010229129 -0.004694660 0.000448029 22 6 0.006606783 0.004536112 0.003111649 23 7 -0.011521998 -0.011447688 0.007248676 24 1 0.003167057 0.000871719 -0.003693863 25 6 -0.003080282 -0.003820094 -0.001997929 26 6 -0.002769771 -0.001059755 0.002968071 27 1 0.000056003 -0.000015273 0.000230597 28 1 -0.000326768 -0.000551767 0.001779703 29 1 -0.000171370 0.000148040 -0.000161537 30 1 -0.000005094 -0.000230042 0.000996281 31 1 -0.000088481 0.000562952 -0.000359772 32 1 0.000410536 -0.000104546 -0.000464709 ------------------------------------------------------------------- Cartesian Forces: Max 0.019285563 RMS 0.004566664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026053446 RMS 0.003243708 Search for a local minimum. Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 19 18 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00230 0.00264 0.00780 0.00955 Eigenvalues --- 0.01132 0.01247 0.01275 0.01341 0.01551 Eigenvalues --- 0.01818 0.01974 0.02106 0.02149 0.02483 Eigenvalues --- 0.02678 0.03685 0.05117 0.05318 0.05517 Eigenvalues --- 0.05533 0.05656 0.06201 0.06901 0.07346 Eigenvalues --- 0.07407 0.07542 0.07631 0.08484 0.11173 Eigenvalues --- 0.15656 0.15854 0.15859 0.15988 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16021 0.16051 Eigenvalues --- 0.16234 0.16310 0.17425 0.17967 0.19900 Eigenvalues --- 0.22360 0.23618 0.24059 0.24571 0.24726 Eigenvalues --- 0.24817 0.24959 0.25040 0.25162 0.26523 Eigenvalues --- 0.27556 0.27902 0.31140 0.33414 0.33496 Eigenvalues --- 0.33648 0.33680 0.33900 0.33957 0.33981 Eigenvalues --- 0.34073 0.34123 0.34192 0.34477 0.35797 Eigenvalues --- 0.36817 0.36926 0.37688 0.38453 0.39954 Eigenvalues --- 0.41382 0.43261 0.44440 0.46134 0.47240 Eigenvalues --- 0.48050 0.48474 0.50787 0.53404 0.58026 Eigenvalues --- 0.58866 0.69255 0.72543 0.84706 1.57216 RFO step: Lambda=-8.25311560D-04 EMin= 5.82424443D-04 Quartic linear search produced a step of -0.89050. Iteration 1 RMS(Cart)= 0.08595216 RMS(Int)= 0.00408307 Iteration 2 RMS(Cart)= 0.00489328 RMS(Int)= 0.00018689 Iteration 3 RMS(Cart)= 0.00002132 RMS(Int)= 0.00018624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87083 0.00024 0.00055 -0.00034 0.00022 2.87105 R2 2.64574 0.00161 -0.00006 0.00093 0.00087 2.64662 R3 2.71738 -0.00050 0.00070 -0.00138 -0.00068 2.71670 R4 2.04403 -0.00016 -0.00019 0.00001 -0.00018 2.04385 R5 2.05284 0.00006 0.00017 -0.00015 0.00002 2.05286 R6 2.04719 0.00039 0.00071 -0.00038 0.00033 2.04753 R7 2.04206 0.00002 0.00018 -0.00008 0.00010 2.04216 R8 1.78885 0.00132 0.00158 -0.00095 0.00063 1.78948 R9 2.70725 0.00037 -0.00139 0.00363 0.00227 2.70952 R10 2.65148 -0.00008 0.00388 -0.00359 0.00025 2.65173 R11 2.27497 -0.01093 -0.01077 0.00565 -0.00513 2.26984 R12 2.68108 0.00103 0.00013 -0.00039 -0.00028 2.68079 R13 2.60461 -0.00180 0.00032 -0.00095 -0.00065 2.60396 R14 2.43732 0.00023 -0.00011 0.00034 0.00029 2.43762 R15 2.02333 -0.00022 -0.00034 0.00018 -0.00016 2.02317 R16 2.56888 -0.00086 -0.00187 0.00025 -0.00156 2.56732 R17 2.52814 0.00014 -0.00182 0.00090 -0.00094 2.52720 R18 2.56954 0.00004 -0.00243 0.00359 0.00119 2.57073 R19 2.42617 0.00057 -0.00011 0.00025 0.00012 2.42629 R20 2.58984 -0.00529 -0.00546 -0.00203 -0.00755 2.58229 R21 2.60742 -0.00297 -0.00207 0.00146 -0.00061 2.60681 R22 1.88386 0.00032 0.00014 0.00027 0.00041 1.88427 R23 2.40863 -0.01341 -0.00904 0.00005 -0.00899 2.39964 R24 2.56879 -0.02605 -0.03734 0.02128 -0.01606 2.55273 R25 2.04240 0.00064 0.00289 -0.00201 0.00088 2.04328 R26 2.74726 -0.00426 -0.00833 0.00453 -0.00379 2.74347 R27 2.74130 -0.00351 -0.00825 0.00324 -0.00501 2.73629 R28 2.04952 -0.00002 0.00026 0.00041 0.00067 2.05019 R29 2.03255 0.00188 0.00198 -0.00121 0.00076 2.03331 R30 2.05099 0.00018 0.00146 -0.00079 0.00067 2.05166 R31 2.05168 -0.00026 -0.00054 -0.00032 -0.00087 2.05081 R32 2.04854 0.00062 0.00183 0.00037 0.00220 2.05074 R33 2.04370 -0.00000 -0.00014 0.00030 0.00016 2.04386 A1 1.94620 0.00009 0.00444 -0.00214 0.00231 1.94851 A2 1.94611 -0.00082 -0.00107 0.00118 0.00012 1.94623 A3 1.92918 0.00066 0.00094 -0.00032 0.00065 1.92984 A4 1.86736 0.00154 0.00521 -0.00195 0.00326 1.87062 A5 1.91775 -0.00023 0.00179 -0.00133 0.00045 1.91821 A6 1.85409 -0.00129 -0.01201 0.00482 -0.00718 1.84690 A7 1.91142 -0.00027 -0.00117 0.00111 -0.00006 1.91136 A8 1.93020 0.00052 0.00139 -0.00039 0.00100 1.93120 A9 1.92581 -0.00019 -0.00031 -0.00049 -0.00080 1.92501 A10 1.88988 -0.00013 -0.00036 0.00005 -0.00031 1.88957 A11 1.90122 0.00018 0.00025 -0.00019 0.00007 1.90129 A12 1.90472 -0.00011 0.00018 -0.00009 0.00009 1.90481 A13 1.90399 0.00109 0.00307 -0.00231 0.00076 1.90475 A14 1.91846 0.00070 0.00102 -0.00112 0.00016 1.91862 A15 2.26423 0.00025 0.00453 -0.00414 0.00049 2.26472 A16 2.09958 -0.00088 -0.00473 0.00470 0.00008 2.09966 A17 2.38048 0.00164 0.00389 -0.00103 0.00250 2.38297 A18 2.08021 -0.00081 -0.00246 0.00139 -0.00115 2.07906 A19 1.82175 -0.00076 -0.00093 -0.00025 -0.00078 1.82097 A20 1.92818 0.00244 0.00711 -0.00291 0.00552 1.93370 A21 2.23933 -0.00046 0.00022 -0.00030 0.00029 2.23962 A22 2.11120 -0.00146 -0.00335 0.00094 -0.00204 2.10916 A23 1.86259 -0.00285 -0.00345 0.00091 -0.00146 1.86113 A24 2.12133 -0.00205 -0.00357 0.00176 -0.00214 2.11919 A25 2.21701 -0.00047 -0.00014 0.00228 0.00183 2.21884 A26 1.93304 0.00279 0.00772 -0.00372 0.00461 1.93766 A27 1.86903 -0.00052 -0.00162 0.00124 0.00006 1.86909 A28 2.22644 -0.00040 0.00093 -0.00147 -0.00061 2.22583 A29 2.18771 0.00092 0.00066 0.00022 0.00055 2.18826 A30 1.97959 0.00018 0.00235 -0.00247 0.00003 1.97962 A31 2.15810 0.00048 -0.00230 0.00332 0.00107 2.15917 A32 2.11502 0.00158 -0.00796 0.01626 0.00830 2.12333 A33 2.00853 -0.00201 0.01103 -0.02127 -0.01024 1.99830 A34 2.20203 -0.00010 0.00152 -0.00000 0.00145 2.20347 A35 2.02435 -0.00038 -0.01244 0.01395 0.00141 2.02577 A36 2.05031 0.00055 0.01129 -0.01156 -0.00039 2.04991 A37 2.07119 -0.00142 -0.00541 0.00599 0.00058 2.07177 A38 2.19775 -0.01122 -0.02792 0.01658 -0.01123 2.18653 A39 2.09411 0.01030 0.03378 -0.01734 0.01655 2.11066 A40 1.99127 0.00093 -0.00598 0.00060 -0.00527 1.98600 A41 2.13647 -0.00526 -0.01330 0.01012 -0.00359 2.13288 A42 2.11299 0.00111 0.00690 -0.00345 0.00306 2.11605 A43 2.03371 0.00414 0.00579 -0.00652 -0.00112 2.03259 A44 1.91205 0.00037 0.00080 0.00287 0.00367 1.91572 A45 1.91011 0.00005 0.00096 0.00120 0.00217 1.91227 A46 1.93049 -0.00041 0.00015 -0.00405 -0.00390 1.92658 A47 1.90615 -0.00007 0.00168 -0.00203 -0.00036 1.90578 A48 1.89678 0.00005 -0.00276 0.00059 -0.00217 1.89461 A49 1.90806 0.00001 -0.00083 0.00142 0.00059 1.90865 A50 1.94316 -0.00178 -0.00680 -0.00206 -0.00885 1.93431 A51 1.92102 0.00059 0.00510 0.00298 0.00808 1.92909 A52 1.92155 0.00098 0.00464 -0.00168 0.00295 1.92449 A53 1.89222 0.00037 -0.00105 -0.00003 -0.00107 1.89115 A54 1.89547 0.00011 -0.00124 -0.00209 -0.00335 1.89211 A55 1.88927 -0.00026 -0.00069 0.00298 0.00228 1.89155 D1 1.08030 -0.00042 -0.00197 -0.00013 -0.00210 1.07820 D2 -3.12149 -0.00043 -0.00229 0.00039 -0.00191 -3.12339 D3 -1.01238 -0.00035 -0.00136 -0.00030 -0.00166 -1.01403 D4 -3.11670 0.00105 0.00696 -0.00326 0.00370 -3.11300 D5 -1.03530 0.00104 0.00663 -0.00274 0.00389 -1.03141 D6 1.07381 0.00112 0.00757 -0.00343 0.00414 1.07795 D7 -1.05844 -0.00066 -0.00806 0.00329 -0.00476 -1.06320 D8 1.02296 -0.00067 -0.00838 0.00381 -0.00456 1.01840 D9 3.13207 -0.00059 -0.00744 0.00312 -0.00431 3.12775 D10 -1.07365 -0.00010 -0.00357 0.00622 0.00264 -1.07101 D11 3.07729 -0.00015 -0.00845 0.00736 -0.00108 3.07621 D12 1.07164 0.00065 0.00198 0.00341 0.00539 1.07702 D13 -0.77932 0.00088 0.00143 -0.00486 -0.00340 -0.78272 D14 2.54242 -0.00140 -0.03316 -0.00689 -0.04010 2.50232 D15 1.35297 0.00151 0.00973 -0.00807 0.00169 1.35466 D16 -1.60847 -0.00077 -0.02486 -0.01011 -0.03501 -1.64348 D17 -2.88223 0.00135 0.00835 -0.00817 0.00023 -2.88200 D18 0.43951 -0.00093 -0.02624 -0.01020 -0.03646 0.40304 D19 3.13739 0.00124 0.00502 0.00469 0.00971 -3.13609 D20 0.04466 -0.00092 -0.01662 0.00125 -0.01539 0.02927 D21 -0.05108 0.00272 0.04497 -0.00948 0.03536 -0.01571 D22 3.13938 0.00056 0.02334 -0.01292 0.01027 -3.13353 D23 -0.06295 0.00091 0.03212 -0.00793 0.02418 -0.03877 D24 -3.07851 0.00016 0.02779 -0.03025 -0.00248 -3.08099 D25 3.12039 -0.00044 -0.00347 0.00495 0.00132 3.12171 D26 0.10483 -0.00119 -0.00780 -0.01738 -0.02534 0.07949 D27 3.08387 0.00426 0.06595 -0.02833 0.03750 3.12137 D28 0.04444 -0.00163 -0.02156 -0.00258 -0.02416 0.02028 D29 -0.10175 0.00619 0.08542 -0.02520 0.06010 -0.04166 D30 -3.14119 0.00031 -0.00209 0.00055 -0.00155 3.14044 D31 3.12940 -0.00077 -0.01196 0.00999 -0.00201 3.12739 D32 -0.01481 0.00043 -0.00177 0.00704 0.00526 -0.00955 D33 0.02259 -0.00237 -0.02744 0.00758 -0.01991 0.00267 D34 -3.12162 -0.00117 -0.01725 0.00463 -0.01265 -3.13427 D35 0.13701 -0.00763 -0.10672 0.03220 -0.07457 0.06244 D36 -3.09805 -0.00220 -0.02665 0.00858 -0.01812 -3.11617 D37 -3.11178 0.00442 0.06070 -0.02971 0.03111 -3.08067 D38 -0.12377 0.00614 0.08976 -0.02750 0.06228 -0.06149 D39 3.03663 -0.00028 -0.00461 0.01361 0.00903 3.04567 D40 -0.10242 -0.00144 -0.01451 0.01648 0.00197 -0.10045 D41 0.05908 -0.00197 -0.03540 0.01135 -0.02393 0.03515 D42 -3.07997 -0.00313 -0.04530 0.01422 -0.03099 -3.11097 D43 -0.00637 0.00023 0.00773 -0.00825 -0.00051 -0.00688 D44 3.13216 0.00164 0.01968 -0.01170 0.00801 3.14017 D45 -0.00861 -0.00030 0.00701 0.00114 0.00815 -0.00046 D46 3.07060 0.00064 0.02620 -0.03403 -0.00784 3.06276 D47 0.04860 -0.00034 -0.02970 0.00735 -0.02239 0.02622 D48 3.06250 0.00035 -0.02679 0.03162 0.00472 3.06722 D49 -3.03407 -0.00134 -0.04743 0.03940 -0.00801 -3.04208 D50 -0.02018 -0.00065 -0.04452 0.06368 0.01910 -0.00108 D51 1.57909 -0.00411 0.31466 -0.43297 -0.11828 1.46081 D52 -1.61983 -0.00317 0.33204 -0.46460 -0.13258 -1.75241 D53 -3.13653 -0.00051 -0.00534 0.00631 0.00078 -3.13575 D54 0.01656 -0.00153 -0.03513 0.02376 -0.01118 0.00538 D55 0.00077 -0.00021 -0.02117 0.00523 -0.01614 -0.01538 D56 3.13534 -0.00028 0.02214 0.03299 0.05512 -3.09273 D57 3.13145 0.00082 0.00663 -0.01144 -0.00480 3.12665 D58 -0.01716 0.00074 0.04994 0.01632 0.06646 0.04930 D59 2.25434 -0.00013 0.04165 -0.06657 -0.02488 2.22946 D60 0.16489 -0.00030 0.03852 -0.06657 -0.02802 0.13687 D61 -1.93835 -0.00009 0.03883 -0.06654 -0.02767 -1.96602 D62 -0.88053 -0.00005 0.00023 -0.09315 -0.09295 -0.97349 D63 -2.96998 -0.00022 -0.00290 -0.09315 -0.09609 -3.06607 D64 1.20997 -0.00001 -0.00258 -0.09313 -0.09575 1.11422 D65 -1.98625 -0.00008 -0.04483 -0.09281 -0.13754 -2.12379 D66 2.19821 0.00021 -0.04247 -0.09342 -0.13577 2.06244 D67 0.11692 -0.00045 -0.04776 -0.09791 -0.14556 -0.02865 D68 1.14872 -0.00018 -0.00352 -0.06656 -0.07020 1.07852 D69 -0.95001 0.00011 -0.00116 -0.06716 -0.06842 -1.01844 D70 -3.03130 -0.00055 -0.00645 -0.07166 -0.07822 -3.10952 Item Value Threshold Converged? Maximum Force 0.026053 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 0.386326 0.001800 NO RMS Displacement 0.086731 0.001200 NO Predicted change in Energy=-6.117239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.023081 -4.917985 1.253793 2 6 0 7.110086 -6.089342 2.217435 3 8 0 6.765110 -5.344066 -0.055173 4 6 0 4.453798 -0.826064 1.862218 5 6 0 4.723230 -2.234334 1.866214 6 6 0 4.006234 -3.418926 2.174642 7 7 0 4.739567 -4.462004 1.979362 8 7 0 5.969753 -4.010888 1.620417 9 6 0 5.980783 -2.677491 1.518455 10 7 0 7.050558 -1.925010 1.144340 11 6 0 6.805505 -0.664867 1.122267 12 7 0 5.592446 -0.122442 1.440945 13 1 0 7.934810 -4.336706 1.278886 14 1 0 7.932607 -6.737162 1.927794 15 1 0 7.291685 -5.740794 3.227148 16 1 0 6.191866 -6.658873 2.199006 17 1 0 7.474737 -5.899354 -0.346381 18 7 0 7.793533 0.260280 0.856131 19 1 0 2.988285 -3.515158 2.492021 20 1 0 5.523203 0.872157 1.455485 21 8 0 3.443623 -0.236418 2.135377 22 6 0 8.080479 0.514986 -0.354353 23 7 0 9.025232 1.388843 -0.764968 24 1 0 7.560056 0.022810 -1.164317 25 6 0 9.821253 2.163549 0.169830 26 6 0 9.239728 1.656841 -2.171676 27 1 0 10.875354 2.038262 -0.054240 28 1 0 9.630144 1.824667 1.173011 29 1 0 9.574741 3.218099 0.093123 30 1 0 10.262461 1.431076 -2.455931 31 1 0 9.045853 2.701186 -2.394003 32 1 0 8.576198 1.051130 -2.773857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519294 0.000000 3 O 1.400530 2.416441 0.000000 4 C 4.869826 5.906279 5.425024 0.000000 5 C 3.586971 4.547694 4.187056 1.433817 0.000000 6 C 3.492349 4.094733 4.036041 2.649690 1.418616 7 N 2.439018 2.885181 3.003363 3.649033 2.230602 8 N 1.437616 2.444741 2.284197 3.535490 2.184121 9 C 2.485205 3.661233 3.194072 2.424383 1.377957 10 N 2.995102 4.300783 3.634592 2.909672 2.456266 11 C 4.260710 5.542299 4.825235 2.470635 2.711559 12 N 5.007891 6.205648 5.556876 1.403237 2.323032 13 H 1.081556 2.152389 2.040266 4.978184 3.883191 14 H 2.142643 1.086326 2.689966 6.859117 5.529860 15 H 2.154830 1.083505 3.347880 5.837054 4.554598 16 H 2.148264 1.080663 2.671825 6.095569 4.673777 17 H 1.930708 2.596578 0.946951 6.304145 5.089081 18 N 5.250348 6.529774 5.770340 3.653243 4.082907 19 H 4.447552 4.867346 4.908922 3.126597 2.245480 20 H 5.984652 7.180615 6.516583 2.047685 3.234029 21 O 5.958756 6.906982 6.474477 1.201147 2.387783 22 C 5.763800 7.153524 6.012337 4.456951 4.874505 23 N 6.918098 8.275613 7.137509 5.718910 6.209489 24 H 5.526938 6.999794 5.537643 4.419201 4.725082 25 C 7.691090 8.924871 8.108940 6.372718 6.943265 26 C 7.737939 9.154399 7.721141 6.733664 7.200316 27 H 8.058556 9.240979 8.449430 7.287905 7.732519 28 H 7.229568 8.370965 7.817134 5.856273 6.405765 29 H 8.605463 9.859802 9.012585 6.760844 7.510662 30 H 8.035310 9.398644 7.993601 7.581666 7.924598 31 H 8.686183 10.113651 8.683202 7.186367 7.822651 32 H 7.366442 8.834524 7.181213 6.481607 6.868035 6 7 8 9 10 6 C 0.000000 7 N 1.289931 0.000000 8 N 2.124380 1.358567 0.000000 9 C 2.208880 2.222058 1.337336 0.000000 10 N 3.544181 3.531895 2.397014 1.360371 0.000000 11 C 4.065495 4.406922 3.484608 2.210833 1.283938 12 N 3.731111 4.455232 3.910829 2.585554 2.337374 13 H 4.132602 3.273522 2.020953 2.574608 2.572213 14 H 5.146651 3.921034 3.373402 4.523063 4.954656 15 H 4.158488 3.115378 2.705857 3.744585 4.353899 16 H 3.908303 2.642660 2.719545 4.044640 4.925356 17 H 4.953644 3.867326 3.114414 4.011224 4.265863 18 N 5.442303 5.734834 4.706717 3.515001 2.326063 19 H 1.070613 2.055803 3.145567 3.256465 4.565839 20 H 4.607796 5.416808 4.906195 3.579574 3.202151 21 O 3.232094 4.422599 4.570901 3.574438 4.104081 22 C 6.202495 6.432600 5.370141 4.255354 3.043090 23 N 7.546277 7.754398 6.647038 5.569360 4.304233 24 H 5.968571 6.160473 5.153108 4.121043 3.063248 25 C 8.306488 8.543763 7.420373 6.324845 5.034156 26 C 8.487835 8.655797 7.562795 6.559285 5.349587 27 H 9.051720 9.167163 7.966280 6.976283 5.636771 28 H 7.754154 8.005634 6.903068 5.805738 4.551391 29 H 8.910168 9.269347 8.221121 7.050255 5.824786 30 H 9.170883 9.214260 8.041078 7.142047 5.877209 31 H 9.150193 9.433011 8.404159 7.323397 6.156521 32 H 8.084158 8.228455 7.192165 6.250019 5.151432 11 12 13 14 15 11 C 0.000000 12 N 1.366489 0.000000 13 H 3.844770 4.824205 0.000000 14 H 6.228322 7.033342 2.486620 0.000000 15 H 5.516513 6.135455 2.486121 1.758366 0.000000 16 H 6.120786 6.607488 3.045806 1.763480 1.763391 17 H 5.477650 6.333266 2.301093 2.466463 3.581726 18 N 1.379466 2.309387 4.618545 7.080395 6.471975 19 H 4.956971 4.404196 5.158948 5.928404 4.900318 20 H 2.029231 0.997113 5.742760 7.995626 7.070887 21 O 3.537261 2.261121 6.141392 7.902767 6.804241 22 C 2.279917 3.133643 5.121289 7.604190 7.251491 23 N 3.564628 4.351328 6.176429 8.629992 8.353077 24 H 2.504140 3.268023 5.011492 7.442927 7.250939 25 C 4.242854 4.972353 6.858716 9.267150 8.844464 26 C 4.708060 5.433189 7.037883 9.432577 9.363075 27 H 5.025410 5.900283 7.145925 9.465531 9.171908 28 H 3.765494 4.490660 6.391235 8.761064 8.180713 29 H 4.879061 5.369777 7.821156 10.255235 9.761978 30 H 5.398799 6.277587 7.254938 9.558524 9.620739 31 H 5.358510 5.882662 8.016012 10.440290 10.292787 32 H 4.610834 5.295716 6.772361 9.120155 9.153811 16 17 18 19 20 16 H 0.000000 17 H 2.949851 0.000000 18 N 7.227955 6.284007 0.000000 19 H 4.497970 5.819723 6.326175 0.000000 20 H 7.597128 7.273828 2.426524 5.171920 0.000000 21 O 6.986044 7.380911 4.561239 3.329364 2.452723 22 C 7.845429 6.442883 1.269836 7.090441 3.153212 23 N 9.032101 7.463047 2.327810 8.432197 4.178706 24 H 7.604523 5.978990 2.047710 6.840111 3.425423 25 C 9.753211 8.413264 2.864453 9.183123 4.668386 26 C 9.876407 7.971385 3.634484 9.358429 5.252102 27 H 10.131749 8.640329 3.672549 9.976462 5.681953 28 H 9.211128 8.161791 2.433282 8.623678 4.225403 29 H 10.650501 9.366490 3.536040 9.719716 4.875903 30 H 10.182606 8.121379 4.293731 10.092627 6.170262 31 H 10.809795 8.979445 4.253198 9.960437 5.529282 32 H 9.479375 7.444130 3.796686 8.933378 5.219209 21 22 23 24 25 21 O 0.000000 22 C 5.316371 0.000000 23 N 6.496756 1.350848 0.000000 24 H 5.282064 1.081259 2.042614 0.000000 25 C 7.092065 2.454143 1.451780 3.387584 0.000000 26 C 7.465251 2.439335 1.447984 2.550711 2.465273 27 H 8.074604 3.197149 2.085625 4.035533 1.084912 28 H 6.591454 2.539600 2.076445 3.604866 1.075982 29 H 7.327694 3.120877 2.093910 3.981205 1.085693 30 H 8.387920 3.164948 2.095680 3.309755 2.761485 31 H 7.780089 3.141908 2.091990 3.300518 2.731947 32 H 7.218150 2.527289 2.085981 2.163471 3.384218 26 27 28 29 30 26 C 0.000000 27 H 2.702645 0.000000 28 H 3.371576 1.761340 0.000000 29 H 2.771115 1.762194 1.763769 0.000000 30 H 1.085244 2.551947 3.704587 3.188117 0.000000 31 H 1.085206 3.043194 3.719311 2.594748 1.759872 32 H 1.081564 3.695520 4.157756 3.729936 1.757532 31 32 31 H 0.000000 32 H 1.757142 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629666 -1.900762 -0.149943 2 6 0 3.882731 -2.263839 -0.928568 3 8 0 2.681394 -2.380499 1.164843 4 6 0 0.522056 2.481984 0.104466 5 6 0 1.586258 1.521122 0.111532 6 6 0 2.994320 1.545468 0.282525 7 7 0 3.484212 0.353982 0.217062 8 7 0 2.449526 -0.476425 -0.075437 9 6 0 1.293363 0.194356 -0.117963 10 7 0 0.071566 -0.356122 -0.352045 11 6 0 -0.884880 0.500363 -0.340219 12 7 0 -0.704158 1.835998 -0.115023 13 1 0 1.748895 -2.283734 -0.647274 14 1 0 3.971558 -3.344807 -0.989573 15 1 0 3.833807 -1.869715 -1.936664 16 1 0 4.758636 -1.867274 -0.435255 17 1 0 2.741761 -3.325380 1.148337 18 7 0 -2.180985 0.142579 -0.648486 19 1 0 3.624584 2.388048 0.480109 20 1 0 -1.503454 2.427250 -0.191049 21 8 0 0.559319 3.670813 0.271947 22 6 0 -2.908615 -0.358722 0.263509 23 7 0 -4.188924 -0.760327 0.107583 24 1 0 -2.526143 -0.499801 1.264974 25 6 0 -4.889701 -0.637442 -1.157911 26 6 0 -4.958675 -1.266158 1.224846 27 1 0 -5.320142 -1.594471 -1.433319 28 1 0 -4.200013 -0.326465 -1.923000 29 1 0 -5.690522 0.091224 -1.077542 30 1 0 -5.310295 -2.273539 1.026600 31 1 0 -5.820733 -0.633652 1.410493 32 1 0 -4.351440 -1.286222 2.119632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6384694 0.2339388 0.1840489 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1317.9557474433 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998607 -0.049236 -0.005108 0.018257 Ang= -6.05 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999948 -0.009868 -0.001564 0.001824 Ang= -1.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.248728242 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196808 -0.001255823 -0.001324887 2 6 -0.000179463 0.000238289 0.000274124 3 8 0.000353772 0.000557839 -0.000292715 4 6 -0.005371546 0.002742824 -0.001042782 5 6 0.001385057 0.000478492 0.004674680 6 6 -0.000802269 -0.000092103 -0.007568229 7 7 0.002351629 -0.001748941 0.008092484 8 7 -0.002098100 0.001866168 -0.002230031 9 6 -0.000285209 0.000002145 -0.002266846 10 7 -0.000588944 -0.001191450 -0.002462608 11 6 0.001741066 0.002444060 0.004725481 12 7 0.002838056 -0.000167154 0.001326262 13 1 -0.000482320 0.000673310 0.000426743 14 1 0.000112297 0.000039139 -0.000043780 15 1 0.000050781 -0.000060746 0.000237098 16 1 -0.000040824 -0.000001718 -0.000003317 17 1 0.000346661 -0.000775464 -0.000487997 18 7 -0.000868853 0.006907225 -0.004058206 19 1 0.000100749 -0.000236498 -0.000266371 20 1 -0.000571925 0.000021101 -0.000201341 21 8 0.005847186 -0.002865804 -0.000472672 22 6 0.006177030 0.002076338 -0.001643668 23 7 -0.007072673 -0.006395922 0.004868396 24 1 0.001831095 0.000249962 -0.001641234 25 6 -0.001613019 -0.002354900 -0.001364239 26 6 -0.001421264 -0.000912749 0.001214745 27 1 -0.000153653 -0.000067862 -0.000010823 28 1 -0.000408454 -0.000368079 0.001063928 29 1 -0.000098956 0.000102979 0.000198657 30 1 -0.000073289 -0.000138174 0.000635997 31 1 -0.000059354 0.000238791 -0.000240369 32 1 0.000251542 -0.000005277 -0.000116479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008092484 RMS 0.002411718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015752541 RMS 0.001875056 Search for a local minimum. Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 DE= -1.88D-03 DEPred=-6.12D-04 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 2.4000D+00 2.2927D+00 Trust test= 3.07D+00 RLast= 7.64D-01 DXMaxT set to 2.29D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07946 0.00041 0.00229 0.00244 0.00741 Eigenvalues --- 0.00940 0.01120 0.01235 0.01281 0.01339 Eigenvalues --- 0.01551 0.01802 0.01969 0.02097 0.02164 Eigenvalues --- 0.02475 0.02672 0.03815 0.05125 0.05280 Eigenvalues --- 0.05519 0.05614 0.05657 0.06296 0.07318 Eigenvalues --- 0.07390 0.07428 0.07529 0.08426 0.09793 Eigenvalues --- 0.15279 0.15778 0.15862 0.15980 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16050 Eigenvalues --- 0.16089 0.16253 0.17414 0.17987 0.19837 Eigenvalues --- 0.21997 0.22394 0.23643 0.24340 0.24668 Eigenvalues --- 0.24847 0.24927 0.25050 0.25080 0.25702 Eigenvalues --- 0.27526 0.27725 0.31113 0.32508 0.33423 Eigenvalues --- 0.33497 0.33650 0.33685 0.33907 0.33957 Eigenvalues --- 0.33981 0.34084 0.34184 0.34195 0.34629 Eigenvalues --- 0.36675 0.36912 0.37678 0.38140 0.38476 Eigenvalues --- 0.40040 0.41387 0.43467 0.44738 0.46706 Eigenvalues --- 0.47352 0.48217 0.50479 0.51246 0.53708 Eigenvalues --- 0.58657 0.62715 0.69341 0.72798 1.52735 RFO step: Lambda=-8.30547637D-02 EMin=-7.94584904D-02 I= 1 Eig= -7.95D-02 Dot1= 1.03D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.49D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15672629 RMS(Int)= 0.00613222 Iteration 2 RMS(Cart)= 0.01165255 RMS(Int)= 0.00121505 Iteration 3 RMS(Cart)= 0.00008373 RMS(Int)= 0.00121429 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00121429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87105 0.00013 0.00000 0.00238 0.00238 2.87343 R2 2.64662 0.00067 0.00000 0.00462 0.00462 2.65124 R3 2.71670 -0.00008 0.00000 0.00120 0.00120 2.71790 R4 2.04385 -0.00003 0.00000 -0.00050 -0.00050 2.04334 R5 2.05286 0.00007 0.00000 0.00122 0.00122 2.05408 R6 2.04753 0.00021 0.00000 0.00323 0.00323 2.05076 R7 2.04216 0.00004 0.00000 0.00052 0.00052 2.04267 R8 1.78948 0.00086 0.00000 0.00714 0.00714 1.79661 R9 2.70952 0.00010 0.00000 0.00196 0.00169 2.71121 R10 2.65173 -0.00025 0.00000 0.00439 0.00466 2.65640 R11 2.26984 -0.00643 0.00000 -0.05127 -0.05127 2.21857 R12 2.68079 0.00031 0.00000 0.00199 0.00189 2.68268 R13 2.60396 -0.00101 0.00000 -0.00491 -0.00472 2.59925 R14 2.43762 -0.00008 0.00000 0.00085 0.00017 2.43778 R15 2.02317 -0.00015 0.00000 -0.00201 -0.00201 2.02116 R16 2.56732 -0.00062 0.00000 -0.00787 -0.00822 2.55910 R17 2.52720 -0.00012 0.00000 -0.00401 -0.00357 2.52363 R18 2.57073 -0.00025 0.00000 -0.00449 -0.00474 2.56599 R19 2.42629 0.00113 0.00000 0.00613 0.00640 2.43269 R20 2.58229 -0.00227 0.00000 -0.03822 -0.03775 2.54454 R21 2.60681 -0.00275 0.00000 -0.02934 -0.02934 2.57747 R22 1.88427 0.00006 0.00000 0.00177 0.00177 1.88604 R23 2.39964 -0.00494 0.00000 -0.04565 -0.04565 2.35399 R24 2.55273 -0.01575 0.00000 -0.16656 -0.16656 2.38618 R25 2.04328 0.00023 0.00000 0.00497 0.00497 2.04825 R26 2.74347 -0.00275 0.00000 -0.04168 -0.04168 2.70178 R27 2.73629 -0.00180 0.00000 -0.03522 -0.03522 2.70107 R28 2.05019 -0.00014 0.00000 0.00250 0.00250 2.05269 R29 2.03331 0.00118 0.00000 0.00952 0.00952 2.04283 R30 2.05166 0.00011 0.00000 0.00426 0.00426 2.05592 R31 2.05081 -0.00021 0.00000 -0.00127 -0.00127 2.04955 R32 2.05074 0.00029 0.00000 0.00642 0.00642 2.05716 R33 2.04386 -0.00009 0.00000 -0.00235 -0.00235 2.04151 A1 1.94851 0.00008 0.00000 0.00758 0.00754 1.95604 A2 1.94623 -0.00049 0.00000 -0.00908 -0.00924 1.93699 A3 1.92984 0.00031 0.00000 0.00556 0.00531 1.93515 A4 1.87062 0.00077 0.00000 0.02188 0.02193 1.89255 A5 1.91821 -0.00012 0.00000 0.00054 0.00064 1.91885 A6 1.84690 -0.00056 0.00000 -0.02784 -0.02786 1.81905 A7 1.91136 -0.00015 0.00000 -0.00438 -0.00437 1.90699 A8 1.93120 0.00022 0.00000 0.00488 0.00488 1.93608 A9 1.92501 -0.00003 0.00000 -0.00075 -0.00075 1.92426 A10 1.88957 -0.00005 0.00000 -0.00094 -0.00093 1.88863 A11 1.90129 0.00008 0.00000 0.00186 0.00186 1.90315 A12 1.90481 -0.00006 0.00000 -0.00070 -0.00070 1.90411 A13 1.90475 0.00065 0.00000 0.01407 0.01407 1.91883 A14 1.91862 0.00052 0.00000 0.00314 0.00235 1.92097 A15 2.26472 0.00003 0.00000 0.00590 0.00578 2.27049 A16 2.09966 -0.00054 0.00000 -0.00817 -0.00827 2.09139 A17 2.38297 0.00065 0.00000 0.01263 0.01467 2.39765 A18 2.07906 -0.00026 0.00000 -0.00348 -0.00317 2.07589 A19 1.82097 -0.00038 0.00000 -0.00822 -0.01182 1.80915 A20 1.93370 0.00108 0.00000 0.02618 0.01647 1.95017 A21 2.23962 -0.00024 0.00000 -0.00353 -0.00566 2.23396 A22 2.10916 -0.00076 0.00000 -0.01635 -0.01863 2.09054 A23 1.86113 -0.00152 0.00000 -0.02428 -0.03170 1.82943 A24 2.11919 -0.00106 0.00000 -0.01792 -0.01639 2.10280 A25 2.21884 -0.00026 0.00000 -0.00292 -0.00149 2.21736 A26 1.93766 0.00140 0.00000 0.02786 0.02327 1.96092 A27 1.86909 -0.00038 0.00000 -0.00626 -0.00910 1.85999 A28 2.22583 -0.00014 0.00000 -0.00240 -0.00203 2.22380 A29 2.18826 0.00051 0.00000 0.00850 0.01043 2.19869 A30 1.97962 -0.00005 0.00000 -0.00276 -0.00335 1.97627 A31 2.15917 0.00021 0.00000 0.01003 0.01016 2.16933 A32 2.12333 0.00017 0.00000 0.01079 0.01058 2.13391 A33 1.99830 -0.00027 0.00000 -0.01911 -0.01933 1.97896 A34 2.20347 -0.00029 0.00000 -0.00352 -0.00338 2.20009 A35 2.02577 -0.00027 0.00000 -0.00845 -0.00867 2.01710 A36 2.04991 0.00058 0.00000 0.01404 0.01387 2.06378 A37 2.07177 -0.00156 0.00000 -0.05557 -0.05557 2.01620 A38 2.18653 -0.00688 0.00000 -0.10608 -0.10615 2.08038 A39 2.11066 0.00571 0.00000 0.10328 0.10321 2.21386 A40 1.98600 0.00117 0.00000 0.00280 0.00274 1.98874 A41 2.13288 -0.00349 0.00000 -0.04522 -0.04523 2.08765 A42 2.11605 0.00062 0.00000 0.02128 0.02128 2.13733 A43 2.03259 0.00288 0.00000 0.02402 0.02402 2.05661 A44 1.91572 -0.00006 0.00000 0.00772 0.00772 1.92344 A45 1.91227 -0.00026 0.00000 -0.00177 -0.00177 1.91050 A46 1.92658 0.00019 0.00000 -0.00319 -0.00319 1.92340 A47 1.90578 0.00014 0.00000 0.00272 0.00271 1.90849 A48 1.89461 0.00008 0.00000 -0.00514 -0.00513 1.88948 A49 1.90865 -0.00009 0.00000 -0.00032 -0.00033 1.90832 A50 1.93431 -0.00108 0.00000 -0.02335 -0.02329 1.91102 A51 1.92909 0.00043 0.00000 0.01574 0.01568 1.94478 A52 1.92449 0.00040 0.00000 0.01213 0.01206 1.93655 A53 1.89115 0.00024 0.00000 -0.00064 -0.00057 1.89058 A54 1.89211 0.00014 0.00000 -0.00053 -0.00049 1.89163 A55 1.89155 -0.00012 0.00000 -0.00347 -0.00364 1.88790 D1 1.07820 -0.00019 0.00000 -0.00542 -0.00538 1.07282 D2 -3.12339 -0.00021 0.00000 -0.00632 -0.00629 -3.12969 D3 -1.01403 -0.00016 0.00000 -0.00449 -0.00446 -1.01849 D4 -3.11300 0.00051 0.00000 0.02142 0.02142 -3.09158 D5 -1.03141 0.00049 0.00000 0.02051 0.02051 -1.01090 D6 1.07795 0.00053 0.00000 0.02234 0.02235 1.10030 D7 -1.06320 -0.00030 0.00000 -0.01538 -0.01541 -1.07861 D8 1.01840 -0.00032 0.00000 -0.01629 -0.01633 1.00207 D9 3.12775 -0.00028 0.00000 -0.01445 -0.01449 3.11326 D10 -1.07101 0.00002 0.00000 0.00300 0.00312 -1.06788 D11 3.07621 0.00007 0.00000 -0.00498 -0.00506 3.07115 D12 1.07702 0.00038 0.00000 0.01573 0.01568 1.09270 D13 -0.78272 0.00043 0.00000 0.02581 0.02558 -0.75714 D14 2.50232 -0.00051 0.00000 -0.04314 -0.04267 2.45965 D15 1.35466 0.00073 0.00000 0.04412 0.04384 1.39850 D16 -1.64348 -0.00021 0.00000 -0.02483 -0.02441 -1.66789 D17 -2.88200 0.00068 0.00000 0.04145 0.04091 -2.84109 D18 0.40304 -0.00026 0.00000 -0.02750 -0.02734 0.37570 D19 -3.13609 0.00054 0.00000 0.03579 0.03630 -3.09979 D20 0.02927 -0.00046 0.00000 -0.02749 -0.02752 0.00175 D21 -0.01571 0.00103 0.00000 0.08514 0.08580 0.07009 D22 -3.13353 0.00003 0.00000 0.02186 0.02197 -3.11156 D23 -0.03877 0.00016 0.00000 0.03293 0.03307 -0.00570 D24 -3.08099 -0.00024 0.00000 0.00668 0.00683 -3.07416 D25 3.12171 -0.00028 0.00000 -0.01120 -0.01076 3.11095 D26 0.07949 -0.00068 0.00000 -0.03744 -0.03700 0.04249 D27 3.12137 0.00167 0.00000 0.13336 0.13418 -3.02764 D28 0.02028 -0.00071 0.00000 -0.04863 -0.04841 -0.02813 D29 -0.04166 0.00257 0.00000 0.19042 0.19168 0.15002 D30 3.14044 0.00019 0.00000 0.00843 0.00909 -3.13365 D31 3.12739 -0.00023 0.00000 -0.02344 -0.02288 3.10451 D32 -0.00955 0.00036 0.00000 0.01140 0.01119 0.00164 D33 0.00267 -0.00096 0.00000 -0.06863 -0.06767 -0.06499 D34 -3.13427 -0.00036 0.00000 -0.03379 -0.03360 3.11532 D35 0.06244 -0.00313 0.00000 -0.23098 -0.22970 -0.16726 D36 -3.11617 -0.00095 0.00000 -0.06444 -0.06376 3.10326 D37 -3.08067 0.00182 0.00000 0.13078 0.12918 -2.95149 D38 -0.06149 0.00252 0.00000 0.18792 0.18671 0.12522 D39 3.04567 -0.00014 0.00000 -0.00628 -0.00673 3.03894 D40 -0.10045 -0.00072 0.00000 -0.04021 -0.04021 -0.14066 D41 0.03515 -0.00084 0.00000 -0.06636 -0.06773 -0.03259 D42 -3.11097 -0.00142 0.00000 -0.10028 -0.10121 3.07100 D43 -0.00688 0.00015 0.00000 0.00519 0.00548 -0.00140 D44 3.14017 0.00085 0.00000 0.04608 0.04589 -3.09713 D45 -0.00046 -0.00050 0.00000 -0.00194 -0.00211 -0.00256 D46 3.06276 0.00136 0.00000 0.02528 0.02555 3.08831 D47 0.02622 0.00035 0.00000 -0.01956 -0.01956 0.00666 D48 3.06722 0.00072 0.00000 0.00585 0.00614 3.07336 D49 -3.04208 -0.00140 0.00000 -0.04614 -0.04614 -3.08821 D50 -0.00108 -0.00103 0.00000 -0.02072 -0.02043 -0.02151 D51 1.46081 -0.00559 0.00000 -0.19543 -0.19544 1.26538 D52 -1.75241 -0.00388 0.00000 -0.16946 -0.16946 -1.92187 D53 -3.13575 -0.00018 0.00000 -0.00793 -0.00746 3.13997 D54 0.00538 -0.00097 0.00000 -0.02962 -0.03009 -0.02471 D55 -0.01538 -0.00014 0.00000 0.00364 0.00389 -0.01149 D56 -3.09273 -0.00041 0.00000 0.00144 0.00172 -3.09101 D57 3.12665 0.00060 0.00000 0.02395 0.02367 -3.13287 D58 0.04930 0.00033 0.00000 0.02175 0.02150 0.07080 D59 2.22946 -0.00016 0.00000 -0.00584 -0.00581 2.22364 D60 0.13687 -0.00014 0.00000 -0.01285 -0.01283 0.12405 D61 -1.96602 0.00002 0.00000 -0.00930 -0.00929 -1.97531 D62 -0.97349 0.00003 0.00000 -0.00367 -0.00369 -0.97717 D63 -3.06607 0.00005 0.00000 -0.01068 -0.01070 -3.07677 D64 1.11422 0.00021 0.00000 -0.00714 -0.00716 1.10706 D65 -2.12379 -0.00001 0.00000 -0.00410 -0.00409 -2.12788 D66 2.06244 0.00011 0.00000 0.00162 0.00175 2.06419 D67 -0.02865 -0.00027 0.00000 -0.01194 -0.01199 -0.04063 D68 1.07852 -0.00004 0.00000 -0.00373 -0.00378 1.07474 D69 -1.01844 0.00008 0.00000 0.00199 0.00206 -1.01638 D70 -3.10952 -0.00030 0.00000 -0.01156 -0.01168 -3.12120 Item Value Threshold Converged? Maximum Force 0.015753 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.696413 0.001800 NO RMS Displacement 0.156128 0.001200 NO Predicted change in Energy=-2.458398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.008783 -4.861720 1.150654 2 6 0 7.175646 -5.996800 2.148570 3 8 0 6.674756 -5.329672 -0.129106 4 6 0 4.519283 -0.757808 1.929282 5 6 0 4.772969 -2.169411 1.891598 6 6 0 4.054491 -3.366991 2.146347 7 7 0 4.818219 -4.404767 2.083976 8 7 0 5.987869 -3.944250 1.580244 9 6 0 6.006463 -2.613085 1.475016 10 7 0 7.063779 -1.858959 1.078572 11 6 0 6.827606 -0.594026 1.115635 12 7 0 5.657230 -0.051764 1.501980 13 1 0 7.904457 -4.258036 1.100435 14 1 0 7.986237 -6.643876 1.823397 15 1 0 7.421761 -5.613847 3.133694 16 1 0 6.265395 -6.576354 2.211683 17 1 0 7.367338 -5.890520 -0.460257 18 7 0 7.780900 0.333775 0.814395 19 1 0 3.044912 -3.469959 2.484111 20 1 0 5.591473 0.942806 1.553040 21 8 0 3.562315 -0.170517 2.272236 22 6 0 8.078484 0.425337 -0.391747 23 7 0 8.952352 1.264039 -0.748635 24 1 0 7.676321 -0.164898 -1.207039 25 6 0 9.571641 2.099823 0.232207 26 6 0 9.303592 1.470025 -2.118755 27 1 0 10.652938 2.030227 0.155652 28 1 0 9.261618 1.787101 1.219473 29 1 0 9.284991 3.137705 0.076462 30 1 0 10.364343 1.287294 -2.251861 31 1 0 9.089575 2.489380 -2.435254 32 1 0 8.758261 0.795750 -2.763005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520554 0.000000 3 O 1.402974 2.425646 0.000000 4 C 4.862712 5.878042 5.457559 0.000000 5 C 3.577205 4.526345 4.205625 1.434712 0.000000 6 C 3.457378 4.081361 3.986927 2.659132 1.419615 7 N 2.424555 2.845383 3.033135 3.662459 2.244076 8 N 1.438250 2.438600 2.305013 3.525901 2.173241 9 C 2.483187 3.642827 3.224851 2.420767 1.375462 10 N 3.004130 4.275411 3.695358 2.900121 2.450552 11 C 4.271682 5.511628 4.898886 2.452998 2.702867 12 N 5.008573 6.169855 5.617126 1.405705 2.327691 13 H 1.081290 2.157093 2.042630 4.939432 3.846364 14 H 2.141046 1.086970 2.694324 6.832040 5.509136 15 H 2.160716 1.085217 3.359261 5.784125 4.519187 16 H 2.149040 1.080936 2.683483 6.081457 4.663790 17 H 1.944743 2.618018 0.950728 6.337669 5.109660 18 N 5.263308 6.497887 5.847083 3.615615 4.058812 19 H 4.407650 4.853913 4.843882 3.136457 2.242471 20 H 5.988590 7.142996 6.583851 2.045297 3.235810 21 O 5.928194 6.856896 6.486186 1.174018 2.367730 22 C 5.610368 6.965067 5.929549 4.410773 4.782552 23 N 6.701469 8.016874 7.003448 5.559785 6.018859 24 H 5.297590 6.746989 5.370284 4.489425 4.695644 25 C 7.474950 8.658437 7.982473 6.047516 6.633792 26 C 7.486400 8.859553 7.556809 6.651275 7.060805 27 H 7.859315 8.971981 8.371089 6.967111 7.431320 28 H 7.020458 8.111943 7.691487 5.428641 6.021106 29 H 8.386049 9.601153 8.862959 6.428058 7.198509 30 H 7.787636 9.087882 7.867870 7.471889 7.770491 31 H 8.439615 9.833097 8.502190 7.104996 7.684990 32 H 7.098195 8.530356 6.985643 6.511531 6.807354 6 7 8 9 10 6 C 0.000000 7 N 1.290019 0.000000 8 N 2.095627 1.354218 0.000000 9 C 2.197556 2.234475 1.335446 0.000000 10 N 3.531306 3.540413 2.399520 1.357863 0.000000 11 C 4.054857 4.415549 3.484970 2.209079 1.287325 12 N 3.738276 4.471163 3.907287 2.585161 2.328864 13 H 4.087803 3.242491 2.000497 2.539401 2.542202 14 H 5.128440 3.888168 3.367577 4.504237 4.929617 15 H 4.166741 3.056504 2.693846 3.709293 4.295447 16 H 3.897740 2.612741 2.720975 4.039458 4.916825 17 H 4.912997 3.895971 3.139195 4.042133 4.325926 18 N 5.418108 5.730890 4.701381 3.502718 2.322097 19 H 1.069549 2.044160 3.114952 3.243961 4.552159 20 H 4.613966 5.429214 4.903181 3.580875 3.200420 21 O 3.236593 4.420590 4.539078 3.546204 4.066438 22 C 6.084093 6.331543 5.229981 4.124328 2.899908 23 N 7.335967 7.566381 6.429472 5.353035 4.081484 24 H 5.883557 6.080790 4.990322 3.996932 2.910166 25 C 7.999309 8.266424 7.154819 6.038756 4.762107 26 C 8.315100 8.502629 7.347856 6.360664 5.130477 27 H 8.753990 8.897839 7.712762 6.700060 5.372114 28 H 7.384981 7.670098 6.610293 5.479323 4.259589 29 H 8.599629 8.992833 7.955278 6.765817 5.559195 30 H 8.990041 9.053096 7.823529 6.934962 5.646629 31 H 8.979990 9.284244 8.193680 7.129582 5.946333 32 H 7.972177 8.127887 7.000463 6.095357 4.967541 11 12 13 14 15 11 C 0.000000 12 N 1.346511 0.000000 13 H 3.819006 4.785812 0.000000 14 H 6.200325 6.998823 2.494312 0.000000 15 H 5.442810 6.059111 2.491056 1.759680 0.000000 16 H 6.107834 6.591192 3.048933 1.765396 1.764570 17 H 5.552260 6.392645 2.321478 2.483073 3.604996 18 N 1.363939 2.265257 4.602371 7.053217 6.393930 19 H 4.944946 4.412804 5.113786 5.909906 4.916811 20 H 2.020198 0.998049 5.709948 7.960260 6.988428 21 O 3.489873 2.235188 6.077428 7.853466 6.728097 22 C 2.208166 3.110675 4.918422 7.408720 7.023657 23 N 3.382670 4.201719 5.916964 8.371609 8.044906 24 H 2.509837 3.380578 4.704281 7.159381 6.971213 25 C 3.945504 4.643734 6.629909 9.027605 8.517119 26 C 4.566409 5.359247 6.717994 9.116543 9.017248 27 H 4.737240 5.577131 6.927411 9.226740 8.817092 28 H 3.406606 4.056212 6.196753 8.548257 7.862783 29 H 4.587421 5.036414 7.592851 10.020871 9.455578 30 H 5.233346 6.167764 6.931061 9.228573 9.235190 31 H 5.218497 5.808633 7.709295 10.137545 9.972817 32 H 4.550028 5.340859 6.418404 8.773775 8.811369 16 17 18 19 20 16 H 0.000000 17 H 2.970506 0.000000 18 N 7.211037 6.366917 0.000000 19 H 4.482791 5.762967 6.299677 0.000000 20 H 7.577978 7.341758 2.389582 5.179224 0.000000 21 O 6.953061 7.393454 4.491778 3.346478 2.423678 22 C 7.686924 6.356136 1.245679 6.984320 3.199249 23 N 8.800851 7.333700 2.163505 8.231600 4.086124 24 H 7.401697 5.782378 2.084659 6.782179 3.632029 25 C 9.493452 8.317695 2.581593 8.870836 4.350290 26 C 9.629514 7.789565 3.494714 9.206568 5.247844 27 H 9.876792 8.597252 3.400073 9.672426 5.362239 28 H 8.939195 8.084285 2.113947 8.239140 3.780749 29 H 10.394232 9.245232 3.266321 9.401945 4.543119 30 H 9.927817 7.982036 4.121323 9.931513 6.113610 31 H 10.571544 8.780059 4.113329 9.810801 5.525857 32 H 9.236331 7.207186 3.737171 8.852732 5.355223 21 22 23 24 25 21 O 0.000000 22 C 5.277085 0.000000 23 N 6.343195 1.262711 0.000000 24 H 5.387989 1.083888 1.969836 0.000000 25 C 6.740042 2.328679 1.429722 3.285214 0.000000 26 C 7.411777 2.361106 1.429345 2.480365 2.448575 27 H 7.720113 3.082716 2.072865 3.941542 1.086235 28 H 6.117404 2.418727 2.059779 3.494485 1.081019 29 H 6.965254 3.005299 2.074140 3.891321 1.087945 30 H 8.298208 3.070529 2.062510 3.228929 2.731149 31 H 7.732148 3.075468 2.089251 3.248229 2.738519 32 H 7.299670 2.494428 2.077174 2.124729 3.366525 26 27 28 29 30 26 C 0.000000 27 H 2.703237 0.000000 28 H 3.353515 1.768218 0.000000 29 H 2.756897 1.761834 1.769505 0.000000 30 H 1.084574 2.536012 3.676407 3.163877 0.000000 31 H 1.088604 3.060672 3.725563 2.601390 1.761725 32 H 1.080319 3.692193 4.134764 3.718168 1.755671 31 32 31 H 0.000000 32 H 1.756580 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590548 -1.871675 -0.153154 2 6 0 3.791485 -2.208905 -1.022700 3 8 0 2.725248 -2.374305 1.149750 4 6 0 0.454959 2.486567 0.148417 5 6 0 1.523791 1.529490 0.147667 6 6 0 2.926377 1.529830 0.366889 7 7 0 3.450764 0.380132 0.107344 8 7 0 2.395432 -0.448929 -0.073865 9 6 0 1.231108 0.205074 -0.080702 10 7 0 0.010775 -0.341163 -0.317782 11 6 0 -0.942121 0.524394 -0.315526 12 7 0 -0.769557 1.842162 -0.099193 13 1 0 1.676816 -2.240761 -0.598190 14 1 0 3.882787 -3.288918 -1.104793 15 1 0 3.673394 -1.801631 -2.021638 16 1 0 4.695266 -1.810968 -0.583098 17 1 0 2.793114 -3.322314 1.126159 18 7 0 -2.233708 0.186090 -0.594243 19 1 0 3.558118 2.364197 0.587502 20 1 0 -1.563882 2.441488 -0.176371 21 8 0 0.483221 3.651380 0.292397 22 6 0 -2.821730 -0.462611 0.291835 23 7 0 -4.021306 -0.810785 0.106820 24 1 0 -2.407334 -0.796614 1.236044 25 6 0 -4.684655 -0.443466 -1.105265 26 6 0 -4.781023 -1.503227 1.099987 27 1 0 -5.119278 -1.320745 -1.575788 28 1 0 -3.973929 0.010589 -1.781510 29 1 0 -5.485127 0.263060 -0.896247 30 1 0 -5.129189 -2.447649 0.696072 31 1 0 -5.648248 -0.924237 1.412638 32 1 0 -4.179495 -1.707459 1.973797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6408519 0.2463518 0.1911291 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1333.8598158028 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999850 -0.016274 -0.001481 -0.005748 Ang= -1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.231150941 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004365570 0.003402855 0.004022173 2 6 0.001407356 -0.000725347 -0.001355054 3 8 -0.000775889 0.000504585 0.000754854 4 6 0.032740800 -0.019347575 -0.008973136 5 6 -0.003974299 -0.004586553 -0.013942489 6 6 -0.004562859 0.002467845 0.029133501 7 7 -0.009931078 0.007005449 -0.027067262 8 7 0.016375638 -0.009984974 0.003511997 9 6 -0.000957018 -0.000252573 0.002743879 10 7 0.000107331 -0.003800328 -0.004277401 11 6 0.006003892 -0.005365653 0.007565741 12 7 -0.013330610 -0.000470674 0.006768279 13 1 0.002316564 -0.002506723 -0.000962190 14 1 -0.000358275 -0.000325100 0.000407946 15 1 -0.000367479 0.000107450 -0.001349426 16 1 0.000373840 -0.000080911 -0.000025408 17 1 -0.001976429 0.002361932 0.003140870 18 7 -0.035457368 -0.021119738 0.037419146 19 1 -0.001265130 0.001236740 0.001463161 20 1 0.001077836 -0.001130693 -0.000852411 21 8 -0.040108591 0.022115102 0.012103830 22 6 -0.027883825 -0.043016555 -0.013222115 23 7 0.056249375 0.055313748 -0.037179074 24 1 -0.005828828 -0.003753902 0.007871999 25 6 0.012860841 0.015106518 0.009492341 26 6 0.008727279 0.005378474 -0.010240059 27 1 -0.000488056 0.000265842 -0.000779652 28 1 0.003985059 0.003677021 -0.005560545 29 1 0.000697719 -0.000582286 0.000581718 30 1 0.000498505 0.000879534 -0.002924423 31 1 0.000255719 -0.001685274 0.001276062 32 1 -0.000777591 -0.001088236 0.000453150 ------------------------------------------------------------------- Cartesian Forces: Max 0.056249375 RMS 0.014795607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120760009 RMS 0.013485885 Search for a local minimum. Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 20 ITU= 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00230 0.00360 0.00815 0.00977 Eigenvalues --- 0.01115 0.01233 0.01282 0.01340 0.01553 Eigenvalues --- 0.01788 0.01970 0.02108 0.02142 0.02478 Eigenvalues --- 0.02680 0.03695 0.05114 0.05156 0.05235 Eigenvalues --- 0.05500 0.05676 0.05942 0.06343 0.07310 Eigenvalues --- 0.07463 0.07495 0.07603 0.08428 0.11939 Eigenvalues --- 0.15511 0.15832 0.15870 0.15957 0.15995 Eigenvalues --- 0.15998 0.16002 0.16004 0.16017 0.16033 Eigenvalues --- 0.16124 0.16289 0.17483 0.18016 0.20115 Eigenvalues --- 0.22520 0.23670 0.23910 0.24697 0.24870 Eigenvalues --- 0.24926 0.24957 0.25057 0.25431 0.26522 Eigenvalues --- 0.27566 0.27865 0.31183 0.33414 0.33496 Eigenvalues --- 0.33650 0.33678 0.33903 0.33957 0.33983 Eigenvalues --- 0.34075 0.34120 0.34185 0.34436 0.35686 Eigenvalues --- 0.36789 0.36928 0.37689 0.38380 0.39937 Eigenvalues --- 0.41418 0.43266 0.44474 0.46287 0.47097 Eigenvalues --- 0.48224 0.48835 0.50829 0.53540 0.56942 Eigenvalues --- 0.58688 0.69122 0.71981 0.83439 1.55527 RFO step: Lambda=-8.15985620D-03 EMin= 1.26776311D-04 Quartic linear search produced a step of -0.79586. Iteration 1 RMS(Cart)= 0.16575259 RMS(Int)= 0.03193028 Iteration 2 RMS(Cart)= 0.14900995 RMS(Int)= 0.01023275 Iteration 3 RMS(Cart)= 0.04941691 RMS(Int)= 0.00097972 Iteration 4 RMS(Cart)= 0.00141943 RMS(Int)= 0.00066914 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00066914 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87343 -0.00064 -0.00190 -0.00013 -0.00203 2.87141 R2 2.65124 -0.00385 -0.00368 0.00454 0.00086 2.65210 R3 2.71790 0.00041 -0.00095 -0.00517 -0.00613 2.71177 R4 2.04334 0.00056 0.00040 0.00007 0.00047 2.04382 R5 2.05408 -0.00020 -0.00097 -0.00025 -0.00122 2.05285 R6 2.05076 -0.00127 -0.00257 -0.00011 -0.00268 2.04808 R7 2.04267 -0.00027 -0.00041 -0.00003 -0.00044 2.04224 R8 1.79661 -0.00393 -0.00568 0.00007 -0.00561 1.79100 R9 2.71121 0.00223 -0.00135 0.00524 0.00402 2.71523 R10 2.65640 0.00381 -0.00371 -0.00528 -0.00914 2.64726 R11 2.21857 0.04729 0.04080 0.00348 0.04428 2.26285 R12 2.68268 -0.00111 -0.00150 -0.00039 -0.00187 2.68081 R13 2.59925 0.00825 0.00375 -0.00010 0.00351 2.60276 R14 2.43778 0.00216 -0.00013 0.00019 0.00043 2.43821 R15 2.02116 0.00154 0.00160 0.00050 0.00210 2.02325 R16 2.55910 0.00684 0.00654 0.00140 0.00816 2.56726 R17 2.52363 0.00142 0.00284 0.00150 0.00412 2.52775 R18 2.56599 0.00190 0.00377 0.00177 0.00568 2.57167 R19 2.43269 0.00309 -0.00509 0.00452 -0.00069 2.43200 R20 2.54454 0.01669 0.03005 -0.00625 0.02357 2.56810 R21 2.57747 0.01818 0.02335 -0.00897 0.01438 2.59186 R22 1.88604 -0.00124 -0.00141 0.00115 -0.00026 1.88578 R23 2.35399 0.06242 0.03633 -0.00167 0.03466 2.38866 R24 2.38618 0.12076 0.13255 0.01693 0.14948 2.53566 R25 2.04825 -0.00171 -0.00395 0.00012 -0.00383 2.04442 R26 2.70178 0.02074 0.03317 0.00957 0.04274 2.74452 R27 2.70107 0.01360 0.02803 0.00083 0.02887 2.72994 R28 2.05269 -0.00045 -0.00199 0.00051 -0.00148 2.05120 R29 2.04283 -0.00728 -0.00758 -0.00153 -0.00911 2.03372 R30 2.05592 -0.00082 -0.00339 -0.00104 -0.00442 2.05149 R31 2.04955 0.00070 0.00101 -0.00040 0.00061 2.05016 R32 2.05716 -0.00200 -0.00511 0.00149 -0.00362 2.05354 R33 2.04151 0.00080 0.00187 0.00034 0.00222 2.04372 A1 1.95604 0.00031 -0.00600 0.00034 -0.00561 1.95043 A2 1.93699 0.00339 0.00736 0.00323 0.01066 1.94765 A3 1.93515 -0.00206 -0.00423 -0.00010 -0.00428 1.93087 A4 1.89255 -0.00450 -0.01745 0.00335 -0.01410 1.87845 A5 1.91885 0.00072 -0.00051 -0.00200 -0.00256 1.91628 A6 1.81905 0.00220 0.02217 -0.00513 0.01703 1.83608 A7 1.90699 0.00094 0.00348 -0.00016 0.00333 1.91031 A8 1.93608 -0.00104 -0.00388 0.00188 -0.00201 1.93407 A9 1.92426 0.00027 0.00060 -0.00171 -0.00111 1.92315 A10 1.88863 0.00008 0.00074 -0.00017 0.00057 1.88920 A11 1.90315 -0.00052 -0.00148 0.00051 -0.00096 1.90219 A12 1.90411 0.00026 0.00056 -0.00033 0.00022 1.90433 A13 1.91883 -0.00352 -0.01120 -0.00209 -0.01329 1.90553 A14 1.92097 -0.00220 -0.00187 -0.00058 -0.00199 1.91898 A15 2.27049 -0.00075 -0.00460 -0.00501 -0.00947 2.26103 A16 2.09139 0.00297 0.00658 0.00498 0.01169 2.10309 A17 2.39765 -0.00471 -0.01168 0.00191 -0.01075 2.38690 A18 2.07589 0.00113 0.00252 -0.00063 0.00178 2.07767 A19 1.80915 0.00366 0.00941 -0.00203 0.00934 1.81849 A20 1.95017 -0.00635 -0.01311 -0.00370 -0.01151 1.93866 A21 2.23396 0.00252 0.00451 -0.00203 0.00378 2.23774 A22 2.09054 0.00484 0.01483 -0.00112 0.01503 2.10557 A23 1.82943 0.01084 0.02523 -0.00317 0.02629 1.85571 A24 2.10280 0.00682 0.01304 0.00266 0.01494 2.11774 A25 2.21736 0.00179 0.00118 0.00292 0.00338 2.22074 A26 1.96092 -0.00877 -0.01852 -0.00361 -0.01946 1.94146 A27 1.85999 0.00261 0.00724 -0.00001 0.00877 1.86876 A28 2.22380 0.00153 0.00161 -0.00050 0.00086 2.22466 A29 2.19869 -0.00409 -0.00830 0.00036 -0.00904 2.18966 A30 1.97627 0.00176 0.00266 -0.00222 0.00080 1.97708 A31 2.16933 -0.00553 -0.00808 0.00153 -0.00663 2.16270 A32 2.13391 -0.00293 -0.00842 0.03098 0.02257 2.15648 A33 1.97896 0.00850 0.01538 -0.03261 -0.01716 1.96180 A34 2.20009 0.00330 0.00269 0.00245 0.00507 2.20516 A35 2.01710 -0.00051 0.00690 0.01328 0.02029 2.03739 A36 2.06378 -0.00281 -0.01104 -0.01347 -0.02445 2.03933 A37 2.01620 0.01647 0.04423 0.01078 0.05501 2.07120 A38 2.08038 0.04927 0.08448 0.01271 0.09716 2.17755 A39 2.21386 -0.03520 -0.08214 -0.00740 -0.08956 2.12431 A40 1.98874 -0.01404 -0.00218 -0.00521 -0.00740 1.98133 A41 2.08765 0.02728 0.03599 0.01454 0.05054 2.13819 A42 2.13733 -0.00914 -0.01693 -0.00145 -0.01839 2.11893 A43 2.05661 -0.01813 -0.01911 -0.01272 -0.03185 2.02476 A44 1.92344 -0.00173 -0.00614 0.00443 -0.00172 1.92172 A45 1.91050 0.00413 0.00141 0.00675 0.00817 1.91867 A46 1.92340 0.00045 0.00254 -0.01050 -0.00797 1.91543 A47 1.90849 -0.00105 -0.00216 -0.00082 -0.00297 1.90553 A48 1.88948 -0.00048 0.00408 -0.00279 0.00127 1.89074 A49 1.90832 -0.00141 0.00026 0.00287 0.00316 1.91147 A50 1.91102 0.00499 0.01853 -0.00711 0.01140 1.92242 A51 1.94478 -0.00162 -0.01248 0.00570 -0.00674 1.93804 A52 1.93655 -0.00224 -0.00960 0.00125 -0.00829 1.92826 A53 1.89058 -0.00131 0.00045 -0.00092 -0.00051 1.89007 A54 1.89163 -0.00087 0.00039 -0.00373 -0.00335 1.88827 A55 1.88790 0.00100 0.00290 0.00464 0.00765 1.89555 D1 1.07282 0.00097 0.00428 -0.00198 0.00229 1.07511 D2 -3.12969 0.00103 0.00501 -0.00114 0.00386 -3.12583 D3 -1.01849 0.00085 0.00355 -0.00146 0.00208 -1.01641 D4 -3.09158 -0.00219 -0.01705 0.00485 -0.01221 -3.10379 D5 -1.01090 -0.00214 -0.01632 0.00569 -0.01064 -1.02154 D6 1.10030 -0.00231 -0.01779 0.00537 -0.01242 1.08788 D7 -1.07861 0.00132 0.01227 0.00044 0.01271 -1.06590 D8 1.00207 0.00137 0.01299 0.00127 0.01428 1.01635 D9 3.11326 0.00120 0.01153 0.00096 0.01250 3.12576 D10 -1.06788 0.00125 -0.00249 0.01603 0.01350 -1.05438 D11 3.07115 -0.00010 0.00402 0.00938 0.01344 3.08460 D12 1.09270 -0.00066 -0.01248 0.01469 0.00222 1.09493 D13 -0.75714 -0.00127 -0.02036 0.01687 -0.00336 -0.76051 D14 2.45965 0.00194 0.03396 -0.01808 0.01572 2.47537 D15 1.39850 -0.00173 -0.03489 0.02169 -0.01310 1.38541 D16 -1.66789 0.00148 0.01943 -0.01326 0.00599 -1.66190 D17 -2.84109 -0.00184 -0.03256 0.01833 -0.01403 -2.85512 D18 0.37570 0.00138 0.02176 -0.01662 0.00505 0.38076 D19 -3.09979 -0.00265 -0.02889 0.01643 -0.01277 -3.11256 D20 0.00175 0.00063 0.02191 -0.01419 0.00768 0.00943 D21 0.07009 -0.00358 -0.06828 0.04226 -0.02644 0.04365 D22 -3.11156 -0.00030 -0.01749 0.01163 -0.00599 -3.11756 D23 -0.00570 -0.00103 -0.02632 0.01571 -0.01073 -0.01644 D24 -3.07416 -0.00072 -0.00544 -0.02112 -0.02693 -3.10109 D25 3.11095 -0.00027 0.00856 -0.00724 0.00113 3.11208 D26 0.04249 0.00005 0.02945 -0.04407 -0.01506 0.02743 D27 -3.02764 -0.00698 -0.10679 0.02773 -0.07935 -3.10699 D28 -0.02813 0.00173 0.03853 -0.02924 0.00924 -0.01889 D29 0.15002 -0.00993 -0.15255 0.05530 -0.09774 0.05228 D30 -3.13365 -0.00122 -0.00723 -0.00167 -0.00915 3.14038 D31 3.10451 0.00126 0.01821 0.00627 0.02442 3.12893 D32 0.00164 0.00009 -0.00891 0.01016 0.00147 0.00310 D33 -0.06499 0.00338 0.05385 -0.01500 0.03847 -0.02652 D34 3.11532 0.00221 0.02674 -0.01110 0.01552 3.13084 D35 -0.16726 0.01078 0.18281 -0.07046 0.11186 -0.05540 D36 3.10326 0.00299 0.05074 -0.01870 0.03178 3.13504 D37 -2.95149 -0.00605 -0.10281 0.03082 -0.07140 -3.02289 D38 0.12522 -0.00850 -0.14859 0.06120 -0.08702 0.03820 D39 3.03894 0.00070 0.00536 0.00550 0.01100 3.04994 D40 -0.14066 0.00201 0.03200 0.00165 0.03364 -0.10702 D41 -0.03259 0.00316 0.05391 -0.02727 0.02732 -0.00527 D42 3.07100 0.00447 0.08055 -0.03111 0.04995 3.12095 D43 -0.00140 -0.00051 -0.00436 -0.00411 -0.00868 -0.01008 D44 -3.09713 -0.00207 -0.03652 0.00052 -0.03604 -3.13317 D45 -0.00256 0.00016 0.00168 0.00425 0.00597 0.00341 D46 3.08831 0.00127 -0.02033 0.00086 -0.02004 3.06826 D47 0.00666 0.00067 0.01557 -0.01163 0.00405 0.01070 D48 3.07336 0.00045 -0.00489 0.02710 0.02194 3.09530 D49 -3.08821 -0.00009 0.03672 -0.01007 0.02648 -3.06174 D50 -0.02151 -0.00031 0.01626 0.02866 0.04437 0.02286 D51 1.26538 -0.00710 0.15554 -0.60147 -0.44584 0.81954 D52 -1.92187 -0.00644 0.13486 -0.60383 -0.46906 -2.39092 D53 3.13997 -0.00049 0.00594 -0.02895 -0.02298 3.11700 D54 -0.02471 0.00098 0.02394 -0.02341 0.00050 -0.02421 D55 -0.01149 0.00048 -0.00310 0.01873 0.01572 0.00423 D56 -3.09101 0.00078 -0.00137 0.01199 0.01057 -3.08044 D57 -3.13287 -0.00039 -0.01884 0.01394 -0.00486 -3.13772 D58 0.07080 -0.00009 -0.01711 0.00719 -0.01000 0.06080 D59 2.22364 0.00094 0.00463 -0.06053 -0.05596 2.16768 D60 0.12405 0.00070 0.01021 -0.06656 -0.05639 0.06765 D61 -1.97531 -0.00046 0.00739 -0.06782 -0.06045 -2.03576 D62 -0.97717 0.00088 0.00293 -0.05376 -0.05080 -1.02797 D63 -3.07677 0.00063 0.00852 -0.05978 -0.05123 -3.12800 D64 1.10706 -0.00053 0.00570 -0.06104 -0.05528 1.05177 D65 -2.12788 0.00043 0.00325 -0.05879 -0.05561 -2.18349 D66 2.06419 -0.00019 -0.00139 -0.05660 -0.05814 2.00605 D67 -0.04063 0.00117 0.00954 -0.06720 -0.05770 -0.09833 D68 1.07474 -0.00081 0.00301 -0.06633 -0.06322 1.01152 D69 -1.01638 -0.00142 -0.00164 -0.06414 -0.06575 -1.08213 D70 -3.12120 -0.00007 0.00929 -0.07474 -0.06531 3.09667 Item Value Threshold Converged? Maximum Force 0.120760 0.000450 NO RMS Force 0.013486 0.000300 NO Maximum Displacement 1.271691 0.001800 NO RMS Displacement 0.341728 0.001200 NO Predicted change in Energy=-8.719963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.946912 -4.799195 1.001625 2 6 0 7.208310 -6.001583 1.893118 3 8 0 6.509663 -5.183769 -0.275299 4 6 0 4.445826 -0.795623 2.198581 5 6 0 4.729418 -2.199585 2.084704 6 6 0 4.064397 -3.415973 2.385767 7 7 0 4.810057 -4.432625 2.111646 8 7 0 5.947646 -3.934394 1.560943 9 6 0 5.928388 -2.597145 1.535679 10 7 0 6.928623 -1.801911 1.067601 11 6 0 6.666812 -0.545551 1.163926 12 7 0 5.513069 -0.049055 1.682773 13 1 0 7.835101 -4.188035 0.915979 14 1 0 7.994981 -6.610908 1.457261 15 1 0 7.529672 -5.687223 2.879283 16 1 0 6.312227 -6.598433 1.986546 17 1 0 7.177737 -5.715998 -0.685978 18 7 0 7.559000 0.442325 0.833394 19 1 0 3.098723 -3.550979 2.827986 20 1 0 5.437269 0.944077 1.744196 21 8 0 3.486693 -0.246451 2.659409 22 6 0 8.183668 0.353679 -0.261907 23 7 0 9.061177 1.260647 -0.717811 24 1 0 8.047498 -0.488060 -0.927754 25 6 0 9.394641 2.464876 0.022409 26 6 0 9.679277 1.123622 -2.016312 27 1 0 10.466813 2.519527 0.182607 28 1 0 8.894578 2.460051 0.975361 29 1 0 9.088902 3.339575 -0.543240 30 1 0 10.759553 1.154006 -1.921005 31 1 0 9.372785 1.926804 -2.681031 32 1 0 9.406585 0.179307 -2.467458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519482 0.000000 3 O 1.403431 2.420529 0.000000 4 C 4.869982 5.901411 5.443834 0.000000 5 C 3.584455 4.542775 4.200505 1.436837 0.000000 6 C 3.483971 4.100278 4.023146 2.654574 1.418623 7 N 2.435708 2.874196 3.024960 3.656229 2.234658 8 N 1.435009 2.443949 2.290979 3.537503 2.183568 9 C 2.484277 3.654609 3.210630 2.425471 1.377321 10 N 2.998066 4.289167 3.662768 2.907923 2.455432 11 C 4.265945 5.531114 4.858922 2.462889 2.708718 12 N 5.008363 6.192793 5.585027 1.400867 2.323884 13 H 1.081541 2.153283 2.041425 4.963941 3.868477 14 H 2.142045 1.086324 2.691590 6.852999 5.524252 15 H 2.157267 1.083797 3.353396 5.822474 4.542730 16 H 2.147127 1.080705 2.675107 6.099264 4.675980 17 H 1.934375 2.595039 0.947759 6.324089 5.102558 18 N 5.279819 6.539874 5.829515 3.617748 4.068415 19 H 4.438716 4.875258 4.891921 3.130947 2.244527 20 H 5.984615 7.169447 6.540557 2.053285 3.240310 21 O 5.953893 6.896317 6.490606 1.197450 2.385242 22 C 5.447770 6.781211 5.784964 4.620212 4.894649 23 N 6.644416 7.936628 6.945253 5.833957 6.212200 24 H 4.849709 6.249839 4.984006 4.779185 4.797278 25 C 7.727675 8.942065 8.180067 6.313267 6.911914 26 C 7.187039 8.494579 7.270541 6.988407 7.236238 27 H 8.162363 9.281864 8.672339 7.162866 7.668486 28 H 7.516033 8.676695 8.104317 5.646864 6.347551 29 H 8.556536 9.835126 8.909078 6.795263 7.522864 30 H 7.649745 8.852193 7.806235 7.786860 7.978396 31 H 8.042753 9.405696 8.034006 7.449640 7.829442 32 H 6.547519 7.877210 6.477677 6.879792 6.946740 6 7 8 9 10 6 C 0.000000 7 N 1.290245 0.000000 8 N 2.120312 1.358535 0.000000 9 C 2.206262 2.225172 1.337626 0.000000 10 N 3.542111 3.535394 2.398580 1.360869 0.000000 11 C 4.062607 4.410788 3.486987 2.211901 1.286959 12 N 3.732156 4.460251 3.911465 2.585902 2.335537 13 H 4.120020 3.261953 2.010671 2.559397 2.557005 14 H 5.149683 3.913678 3.371358 4.515224 4.941195 15 H 4.172561 3.091858 2.704299 3.730678 4.328868 16 H 3.916654 2.638729 2.722345 4.044864 4.922502 17 H 4.941520 3.883253 3.120238 4.027887 4.296181 18 N 5.432180 5.740710 4.720324 3.520011 2.342824 19 H 1.070658 2.054046 3.141459 3.253746 4.563588 20 H 4.615889 5.425619 4.908518 3.581191 3.197245 21 O 3.233340 4.424408 4.567695 3.570771 4.098804 22 C 6.179713 6.318522 5.168186 4.126132 2.826535 23 N 7.514705 7.647954 6.471109 5.456660 4.136997 24 H 5.951235 5.939577 4.741330 3.873934 2.638091 25 C 8.281385 8.541595 7.429637 6.318936 5.037771 26 C 8.456542 8.462932 7.232244 6.366311 5.063137 27 H 9.004166 9.168015 7.998485 6.971974 5.654805 28 H 7.736120 8.092184 7.065143 5.889607 4.694444 29 H 8.914155 9.260887 8.197908 7.039560 5.804868 30 H 9.179222 9.103254 7.821140 7.025664 5.687287 31 H 9.077262 9.177722 8.004971 7.078886 5.824902 32 H 8.063424 7.960287 6.716755 5.985954 4.749964 11 12 13 14 15 11 C 0.000000 12 N 1.358982 0.000000 13 H 3.833283 4.807385 0.000000 14 H 6.215998 7.019164 2.487743 0.000000 15 H 5.488512 6.106329 2.489059 1.758367 0.000000 16 H 6.118808 6.604944 3.045534 1.764074 1.763364 17 H 5.515134 6.363673 2.309342 2.462158 3.582704 18 N 1.371551 2.269082 4.639319 7.094180 6.462033 19 H 4.953075 4.405003 5.147318 5.934256 4.919296 20 H 2.016800 0.997913 5.724868 7.981355 7.045617 21 O 3.526908 2.258093 6.122440 7.891523 6.782036 22 C 2.267701 3.328074 4.704900 7.176115 6.840123 23 N 3.540660 4.479642 5.818992 8.235842 7.972295 24 H 2.506935 3.664820 4.139357 6.571173 6.464747 25 C 4.219809 4.913579 6.891433 9.294498 8.837225 26 C 4.687750 5.693478 6.341373 8.644392 8.658825 27 H 4.979729 5.778208 7.242591 9.544608 9.124122 28 H 3.745951 4.269737 6.732241 9.128187 8.477379 29 H 4.886220 5.405972 7.769572 10.208368 9.778954 30 H 5.399614 6.477667 6.718504 8.907830 8.959761 31 H 5.312111 6.151764 7.259077 9.587300 9.606641 32 H 4.606379 5.695264 5.743769 7.968881 8.156384 16 17 18 19 20 16 H 0.000000 17 H 2.944517 0.000000 18 N 7.242684 6.354431 0.000000 19 H 4.507949 5.802895 6.310226 0.000000 20 H 7.596957 7.300108 2.362850 5.181595 0.000000 21 O 6.984559 7.398064 4.515797 3.331493 2.461649 22 C 7.542526 6.167067 1.264023 7.116914 3.451917 23 N 8.754166 7.226474 2.309204 8.442469 4.392540 24 H 6.988631 5.305306 2.050827 6.926574 4.000454 25 C 9.772547 8.505478 2.849208 9.148790 4.575825 26 C 9.326845 7.403235 3.616706 9.413969 5.671710 27 H 10.180961 8.910461 3.632308 9.906453 5.496991 28 H 9.473498 8.517944 2.423869 8.553166 3.852567 29 H 10.624206 9.256151 3.553840 9.732787 4.930031 30 H 9.754383 7.845486 4.282142 10.167503 6.465639 31 H 10.189846 8.198225 4.224296 9.985951 6.003055 32 H 8.680493 6.549507 3.791882 9.041342 5.837669 21 22 23 24 25 21 O 0.000000 22 C 5.563795 0.000000 23 N 6.689681 1.341812 0.000000 24 H 5.807500 1.081860 2.032141 0.000000 25 C 7.014906 2.450396 1.452340 3.381928 0.000000 26 C 7.879566 2.430554 1.444620 2.538736 2.456901 27 H 7.906152 3.178244 2.090775 4.016411 1.085450 28 H 6.277451 2.544214 2.081624 3.609813 1.076198 29 H 7.382499 3.132758 2.086429 3.985369 1.085603 30 H 8.708384 3.166751 2.084113 3.322374 2.712604 31 H 8.239502 3.121038 2.096448 3.265262 2.756553 32 H 7.842904 2.527921 2.085633 2.159440 3.379853 26 27 28 29 30 26 C 0.000000 27 H 2.721030 0.000000 28 H 3.369258 1.761794 0.000000 29 H 2.725607 1.760105 1.765636 0.000000 30 H 1.084898 2.524980 3.684131 3.076690 0.000000 31 H 1.086687 3.122280 3.725887 2.578112 1.760109 32 H 1.081492 3.691010 4.161363 3.713601 1.754757 31 32 31 H 0.000000 32 H 1.760824 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424641 -1.981264 -0.173560 2 6 0 3.577064 -2.442356 -1.049997 3 8 0 2.539547 -2.470745 1.136716 4 6 0 0.678367 2.552147 0.166203 5 6 0 1.666195 1.509827 0.118606 6 6 0 3.076001 1.415550 0.245293 7 7 0 3.477166 0.201384 0.073240 8 7 0 2.358268 -0.549762 -0.098415 9 6 0 1.257266 0.209636 -0.079616 10 7 0 -0.015717 -0.241265 -0.247453 11 6 0 -0.897706 0.694517 -0.195778 12 7 0 -0.601106 2.005942 0.001770 13 1 0 1.477673 -2.287189 -0.597109 14 1 0 3.571827 -3.526805 -1.113572 15 1 0 3.481668 -2.043223 -2.053096 16 1 0 4.518416 -2.119375 -0.628734 17 1 0 2.534353 -3.418278 1.116696 18 7 0 -2.235004 0.489179 -0.420771 19 1 0 3.780488 2.204920 0.409314 20 1 0 -1.364432 2.648438 -0.017327 21 8 0 0.821914 3.732892 0.304493 22 6 0 -2.803523 -0.484718 0.150249 23 7 0 -4.107214 -0.782074 0.038762 24 1 0 -2.258230 -1.166591 0.789096 25 6 0 -5.019942 0.002233 -0.774308 26 6 0 -4.697527 -1.870135 0.783463 27 1 0 -5.516169 -0.635559 -1.499003 28 1 0 -4.478118 0.773143 -1.294238 29 1 0 -5.777746 0.454753 -0.142255 30 1 0 -5.198227 -2.556426 0.108698 31 1 0 -5.427607 -1.502116 1.499308 32 1 0 -3.935353 -2.419324 1.319286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6070288 0.2473500 0.1850217 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1321.6290294899 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 -0.036987 -0.007065 0.015081 Ang= -4.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.021536 -0.005853 0.020649 Ang= -3.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.255985902 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296216 -0.000180469 -0.000863059 2 6 -0.000249037 -0.000081855 -0.000302071 3 8 0.000382887 0.001103550 0.001588616 4 6 0.000479603 -0.001247790 0.001661377 5 6 -0.001814502 0.000278467 -0.004897281 6 6 0.003069449 0.000310899 0.009167215 7 7 -0.004328101 0.000241985 -0.009195175 8 7 0.001128932 0.000338500 0.004854139 9 6 0.000798580 0.000185470 -0.003142641 10 7 -0.000533382 -0.003052239 -0.002911949 11 6 0.004876806 0.002640388 0.006420412 12 7 -0.002248649 0.000391002 0.001975392 13 1 0.000627221 -0.000560836 -0.000126806 14 1 0.000052282 -0.000173893 -0.000007828 15 1 -0.000083191 0.000182566 -0.000172608 16 1 0.000095768 -0.000144159 0.000080424 17 1 -0.000276204 -0.000268870 0.000267997 18 7 -0.009357459 0.008942461 0.006145099 19 1 0.000186779 -0.000002467 0.000276322 20 1 -0.000760386 -0.000863518 0.000228971 21 8 -0.000615442 0.000271184 -0.001152455 22 6 0.013372533 -0.003140355 -0.015630960 23 7 -0.003505813 -0.002127214 0.006034123 24 1 -0.000929992 0.000600474 0.000845882 25 6 -0.000871284 -0.001380525 -0.001279548 26 6 0.001080136 -0.001268600 -0.001071849 27 1 -0.000338023 -0.000787943 -0.000185977 28 1 -0.000788261 -0.000501072 0.000190333 29 1 -0.000235718 0.000441367 0.000772537 30 1 0.000060999 0.000052736 -0.000298240 31 1 -0.000181586 -0.000454944 0.000715270 32 1 -0.000391162 0.000255699 0.000014337 ------------------------------------------------------------------- Cartesian Forces: Max 0.015630960 RMS 0.003353505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012749907 RMS 0.001963961 Search for a local minimum. Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 DE= -7.26D-03 DEPred=-8.72D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-01 DXNew= 3.8558D+00 2.9079D+00 Trust test= 8.32D-01 RLast= 9.69D-01 DXMaxT set to 2.91D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00230 0.00286 0.00695 0.00925 Eigenvalues --- 0.01104 0.01238 0.01266 0.01337 0.01551 Eigenvalues --- 0.01785 0.01961 0.02101 0.02119 0.02472 Eigenvalues --- 0.02631 0.04000 0.04971 0.05143 0.05215 Eigenvalues --- 0.05515 0.05660 0.05958 0.06295 0.07373 Eigenvalues --- 0.07453 0.07503 0.07815 0.08515 0.12319 Eigenvalues --- 0.15491 0.15814 0.15865 0.15992 0.15998 Eigenvalues --- 0.15999 0.16002 0.16004 0.16028 0.16047 Eigenvalues --- 0.16156 0.16390 0.17536 0.18201 0.19994 Eigenvalues --- 0.22592 0.23557 0.23784 0.24734 0.24875 Eigenvalues --- 0.24924 0.24975 0.25080 0.26092 0.27254 Eigenvalues --- 0.27762 0.27961 0.31504 0.33414 0.33498 Eigenvalues --- 0.33654 0.33676 0.33899 0.33959 0.34004 Eigenvalues --- 0.34069 0.34111 0.34204 0.34498 0.35845 Eigenvalues --- 0.36851 0.37201 0.37689 0.38458 0.39967 Eigenvalues --- 0.41597 0.43083 0.44373 0.46173 0.46937 Eigenvalues --- 0.47902 0.48279 0.50807 0.52970 0.56507 Eigenvalues --- 0.58846 0.69286 0.71397 0.84563 1.54186 RFO step: Lambda=-3.47836056D-03 EMin= 2.21846777D-04 Quartic linear search produced a step of 0.23121. Iteration 1 RMS(Cart)= 0.11672214 RMS(Int)= 0.02662302 Iteration 2 RMS(Cart)= 0.13090276 RMS(Int)= 0.00715757 Iteration 3 RMS(Cart)= 0.02929298 RMS(Int)= 0.00027742 Iteration 4 RMS(Cart)= 0.00055314 RMS(Int)= 0.00009488 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87141 -0.00010 0.00008 0.00018 0.00026 2.87167 R2 2.65210 -0.00195 0.00127 -0.00153 -0.00026 2.65184 R3 2.71177 0.00118 -0.00114 0.00015 -0.00098 2.71079 R4 2.04382 0.00021 -0.00001 0.00035 0.00035 2.04416 R5 2.05285 0.00014 -0.00000 0.00049 0.00049 2.05334 R6 2.04808 -0.00013 0.00013 0.00001 0.00014 2.04822 R7 2.04224 0.00001 0.00002 -0.00004 -0.00002 2.04221 R8 1.79100 -0.00016 0.00035 -0.00056 -0.00020 1.79080 R9 2.71523 -0.00049 0.00132 0.00124 0.00256 2.71778 R10 2.64726 0.00015 -0.00104 -0.00102 -0.00201 2.64524 R11 2.26285 0.00017 -0.00161 0.00029 -0.00132 2.26153 R12 2.68081 -0.00018 0.00000 0.00036 0.00036 2.68117 R13 2.60276 0.00073 -0.00028 -0.00089 -0.00117 2.60159 R14 2.43821 -0.00031 0.00014 0.00014 0.00023 2.43844 R15 2.02325 -0.00005 0.00002 -0.00019 -0.00017 2.02308 R16 2.56726 0.00031 -0.00001 0.00089 0.00084 2.56810 R17 2.52775 -0.00013 0.00013 0.00147 0.00162 2.52937 R18 2.57167 -0.00155 0.00022 -0.00212 -0.00195 2.56972 R19 2.43200 0.00275 0.00132 0.00485 0.00618 2.43818 R20 2.56810 0.00302 -0.00328 0.00071 -0.00252 2.56558 R21 2.59186 0.00000 -0.00346 -0.00685 -0.01031 2.58155 R22 1.88578 -0.00079 0.00035 -0.00119 -0.00084 1.88494 R23 2.38866 0.01275 -0.00254 0.01584 0.01330 2.40195 R24 2.53566 -0.00894 -0.00395 -0.02015 -0.02410 2.51156 R25 2.04442 -0.00087 0.00026 -0.00283 -0.00257 2.04185 R26 2.74452 -0.00262 0.00024 -0.00494 -0.00469 2.73983 R27 2.72994 0.00095 -0.00147 -0.00023 -0.00170 2.72824 R28 2.05120 -0.00040 0.00024 -0.00006 0.00018 2.05138 R29 2.03372 0.00054 0.00009 0.00094 0.00103 2.03475 R30 2.05149 0.00002 -0.00004 -0.00061 -0.00065 2.05085 R31 2.05016 0.00004 -0.00015 0.00018 0.00003 2.05019 R32 2.05354 -0.00072 0.00065 -0.00110 -0.00045 2.05309 R33 2.04372 -0.00013 -0.00003 -0.00025 -0.00028 2.04345 A1 1.95043 0.00025 0.00044 0.00024 0.00068 1.95111 A2 1.94765 0.00006 0.00033 -0.00021 0.00011 1.94776 A3 1.93087 -0.00040 0.00024 -0.00115 -0.00091 1.92996 A4 1.87845 -0.00074 0.00181 -0.00128 0.00053 1.87897 A5 1.91628 0.00009 -0.00044 0.00034 -0.00010 1.91618 A6 1.83608 0.00076 -0.00250 0.00217 -0.00033 1.83575 A7 1.91031 0.00016 -0.00024 0.00082 0.00058 1.91089 A8 1.93407 -0.00041 0.00066 -0.00100 -0.00034 1.93374 A9 1.92315 0.00030 -0.00043 0.00092 0.00049 1.92364 A10 1.88920 0.00009 -0.00009 -0.00005 -0.00014 1.88906 A11 1.90219 -0.00018 0.00021 -0.00041 -0.00020 1.90198 A12 1.90433 0.00003 -0.00011 -0.00029 -0.00040 1.90394 A13 1.90553 -0.00006 0.00018 -0.00052 -0.00033 1.90520 A14 1.91898 0.00040 0.00008 0.00056 0.00063 1.91961 A15 2.26103 0.00007 -0.00085 -0.00067 -0.00159 2.25944 A16 2.10309 -0.00047 0.00079 0.00021 0.00094 2.10403 A17 2.38690 -0.00106 0.00091 -0.00138 -0.00040 2.38649 A18 2.07767 0.00072 -0.00032 0.00170 0.00137 2.07904 A19 1.81849 0.00035 -0.00057 -0.00037 -0.00119 1.81730 A20 1.93866 -0.00031 0.00115 0.00163 0.00213 1.94079 A21 2.23774 0.00027 -0.00044 0.00029 -0.00033 2.23741 A22 2.10557 0.00018 -0.00083 -0.00176 -0.00278 2.10279 A23 1.85571 0.00062 -0.00125 -0.00142 -0.00317 1.85255 A24 2.11774 -0.00008 -0.00033 -0.00166 -0.00194 2.11580 A25 2.22074 0.00020 0.00044 0.00094 0.00143 2.22216 A26 1.94146 -0.00020 0.00088 0.00062 0.00116 1.94262 A27 1.86876 -0.00023 -0.00008 -0.00006 -0.00031 1.86844 A28 2.22466 -0.00002 -0.00027 -0.00149 -0.00179 2.22287 A29 2.18966 0.00025 0.00032 0.00140 0.00184 2.19149 A30 1.97708 0.00053 -0.00059 0.00082 0.00016 1.97724 A31 2.16270 -0.00104 0.00082 -0.00025 0.00058 2.16328 A32 2.15648 -0.00476 0.00766 -0.00650 0.00112 2.15760 A33 1.96180 0.00597 -0.00844 0.00748 -0.00100 1.96081 A34 2.20516 -0.00060 0.00039 -0.00130 -0.00109 2.20406 A35 2.03739 -0.00049 0.00269 0.00138 0.00377 2.04116 A36 2.03933 0.00110 -0.00245 0.00125 -0.00150 2.03783 A37 2.07120 -0.00828 -0.00013 -0.02817 -0.02830 2.04290 A38 2.17755 -0.00413 -0.00208 -0.01549 -0.01763 2.15991 A39 2.12431 0.00113 0.00316 0.00353 0.00662 2.13093 A40 1.98133 0.00300 -0.00108 0.01196 0.01081 1.99215 A41 2.13819 -0.00317 0.00123 -0.00571 -0.00468 2.13351 A42 2.11893 0.00000 0.00067 0.00019 0.00066 2.11960 A43 2.02476 0.00317 -0.00181 0.00719 0.00518 2.02994 A44 1.92172 -0.00099 0.00139 -0.00025 0.00113 1.92285 A45 1.91867 -0.00125 0.00148 -0.00323 -0.00175 1.91692 A46 1.91543 0.00153 -0.00258 0.00112 -0.00145 1.91398 A47 1.90553 0.00072 -0.00006 0.00109 0.00103 1.90655 A48 1.89074 0.00030 -0.00089 0.00278 0.00188 1.89263 A49 1.91147 -0.00028 0.00065 -0.00144 -0.00078 1.91069 A50 1.92242 0.00072 -0.00275 0.00111 -0.00164 1.92078 A51 1.93804 -0.00081 0.00207 -0.00195 0.00012 1.93815 A52 1.92826 -0.00023 0.00087 -0.00048 0.00038 1.92863 A53 1.89007 0.00011 -0.00025 0.00042 0.00018 1.89025 A54 1.88827 0.00012 -0.00089 0.00099 0.00010 1.88838 A55 1.89555 0.00011 0.00093 -0.00002 0.00089 1.89644 D1 1.07511 0.00028 -0.00071 0.00198 0.00126 1.07637 D2 -3.12583 0.00025 -0.00056 0.00181 0.00124 -3.12458 D3 -1.01641 0.00021 -0.00055 0.00140 0.00085 -1.01556 D4 -3.10379 -0.00045 0.00213 0.00035 0.00248 -3.10130 D5 -1.02154 -0.00049 0.00228 0.00019 0.00247 -1.01907 D6 1.08788 -0.00052 0.00230 -0.00022 0.00207 1.08995 D7 -1.06590 0.00028 -0.00063 0.00219 0.00157 -1.06433 D8 1.01635 0.00024 -0.00047 0.00203 0.00155 1.01790 D9 3.12576 0.00021 -0.00046 0.00162 0.00116 3.12692 D10 -1.05438 0.00025 0.00384 0.01596 0.01981 -1.03458 D11 3.08460 0.00052 0.00194 0.01694 0.01888 3.10348 D12 1.09493 -0.00003 0.00414 0.01489 0.01903 1.11396 D13 -0.76051 -0.00035 0.00514 0.00988 0.01500 -0.74551 D14 2.47537 0.00076 -0.00623 0.01125 0.00503 2.48040 D15 1.38541 -0.00051 0.00711 0.00917 0.01627 1.40168 D16 -1.66190 0.00061 -0.00426 0.01055 0.00630 -1.65560 D17 -2.85512 -0.00037 0.00621 0.01004 0.01624 -2.83889 D18 0.38076 0.00075 -0.00515 0.01141 0.00627 0.38703 D19 -3.11256 -0.00075 0.00544 -0.00103 0.00443 -3.10812 D20 0.00943 0.00018 -0.00459 -0.00503 -0.00964 -0.00021 D21 0.04365 -0.00159 0.01372 -0.00822 0.00549 0.04914 D22 -3.11756 -0.00066 0.00369 -0.01221 -0.00858 -3.12613 D23 -0.01644 -0.00065 0.00516 0.01071 0.01589 -0.00054 D24 -3.10109 -0.00082 -0.00465 -0.01819 -0.02293 -3.12402 D25 3.11208 0.00011 -0.00223 0.01713 0.01492 3.12700 D26 0.02743 -0.00007 -0.01204 -0.01178 -0.02390 0.00352 D27 -3.10699 -0.00228 0.01268 -0.00594 0.00676 -3.10023 D28 -0.01889 0.00070 -0.00906 -0.00265 -0.01172 -0.03061 D29 0.05228 -0.00313 0.02172 -0.00235 0.01941 0.07170 D30 3.14038 -0.00015 -0.00001 0.00093 0.00094 3.14132 D31 3.12893 0.00031 0.00036 -0.00217 -0.00177 3.12715 D32 0.00310 0.00027 0.00293 0.00802 0.01094 0.01405 D33 -0.02652 0.00095 -0.00675 -0.00501 -0.01172 -0.03824 D34 3.13084 0.00091 -0.00418 0.00518 0.00100 3.13184 D35 -0.05540 0.00392 -0.02725 0.00866 -0.01856 -0.07396 D36 3.13504 0.00119 -0.00739 0.00560 -0.00179 3.13325 D37 -3.02289 -0.00238 0.01336 -0.01105 0.00226 -3.02063 D38 0.03820 -0.00332 0.02305 -0.01218 0.01081 0.04902 D39 3.04994 0.00035 0.00099 0.00933 0.01031 3.06025 D40 -0.10702 0.00038 -0.00152 -0.00064 -0.00216 -0.10918 D41 -0.00527 0.00137 -0.00935 0.01069 0.00131 -0.00396 D42 3.12095 0.00140 -0.01185 0.00072 -0.01116 3.10979 D43 -0.01008 -0.00026 -0.00074 -0.01443 -0.01512 -0.02521 D44 -3.13317 -0.00030 0.00228 -0.00244 -0.00015 -3.13332 D45 0.00341 -0.00022 0.00089 0.01917 0.02005 0.02346 D46 3.06826 0.00295 0.00127 0.03227 0.03354 3.10180 D47 0.01070 0.00073 -0.00359 -0.01966 -0.02323 -0.01253 D48 3.09530 0.00086 0.00649 0.00928 0.01567 3.11097 D49 -3.06174 -0.00174 -0.00455 -0.03095 -0.03545 -3.09719 D50 0.02286 -0.00161 0.00554 -0.00201 0.00346 0.02632 D51 0.81954 -0.00633 -0.14827 -0.28556 -0.43382 0.38572 D52 -2.39092 -0.00370 -0.14763 -0.27403 -0.42167 -2.81260 D53 3.11700 0.00237 -0.00704 0.05557 0.04854 -3.11765 D54 -0.02421 0.00157 -0.00684 0.07742 0.07057 0.04637 D55 0.00423 -0.00035 0.00453 0.04713 0.05162 0.05585 D56 -3.08044 -0.00056 0.00284 0.01013 0.01302 -3.06742 D57 -3.13772 0.00039 0.00435 0.02686 0.03116 -3.10656 D58 0.06080 0.00019 0.00266 -0.01014 -0.00744 0.05336 D59 2.16768 -0.00048 -0.01428 -0.02034 -0.03461 2.13307 D60 0.06765 0.00006 -0.01600 -0.01948 -0.03548 0.03217 D61 -2.03576 0.00023 -0.01612 -0.01638 -0.03250 -2.06825 D62 -1.02797 -0.00037 -0.01260 0.01461 0.00201 -1.02596 D63 -3.12800 0.00017 -0.01432 0.01547 0.00113 -3.12687 D64 1.05177 0.00034 -0.01444 0.01857 0.00412 1.05589 D65 -2.18349 -0.00008 -0.01380 0.01663 0.00287 -2.18062 D66 2.00605 -0.00016 -0.01304 0.01662 0.00364 2.00969 D67 -0.09833 0.00039 -0.01611 0.01826 0.00219 -0.09614 D68 1.01152 -0.00008 -0.01549 -0.01771 -0.03325 0.97827 D69 -1.08213 -0.00016 -0.01473 -0.01771 -0.03248 -1.11460 D70 3.09667 0.00039 -0.01780 -0.01607 -0.03392 3.06275 Item Value Threshold Converged? Maximum Force 0.012750 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.916366 0.001800 NO RMS Displacement 0.261873 0.001200 NO Predicted change in Energy=-3.976842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.911598 -4.699852 0.851783 2 6 0 7.278604 -5.916050 1.685700 3 8 0 6.369555 -5.064186 -0.390265 4 6 0 4.445435 -0.786375 2.383066 5 6 0 4.750997 -2.180515 2.205881 6 6 0 4.144270 -3.420816 2.532333 7 7 0 4.887519 -4.412651 2.173327 8 7 0 5.949635 -3.871957 1.520342 9 6 0 5.895132 -2.534598 1.526994 10 7 0 6.826174 -1.702423 0.988656 11 6 0 6.540786 -0.453040 1.137939 12 7 0 5.439692 0.000471 1.789960 13 1 0 7.775607 -4.066309 0.702653 14 1 0 8.037083 -6.495827 1.166828 15 1 0 7.679372 -5.616629 2.647211 16 1 0 6.408375 -6.537109 1.843451 17 1 0 7.002866 -5.585094 -0.865252 18 7 0 7.351332 0.563386 0.718287 19 1 0 3.230802 -3.591274 3.063967 20 1 0 5.338128 0.989883 1.865391 21 8 0 3.521571 -0.276002 2.947161 22 6 0 8.190528 0.293047 -0.197276 23 7 0 9.059480 1.172185 -0.685579 24 1 0 8.239996 -0.681570 -0.661128 25 6 0 9.173532 2.519469 -0.162221 26 6 0 9.929716 0.838241 -1.788077 27 1 0 10.187289 2.703746 0.179462 28 1 0 8.492291 2.650344 0.661286 29 1 0 8.938974 3.235656 -0.943151 30 1 0 10.963996 1.015244 -1.512437 31 1 0 9.701433 1.441884 -2.662073 32 1 0 9.824229 -0.205280 -2.051219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519621 0.000000 3 O 1.403293 2.421089 0.000000 4 C 4.872586 5.901417 5.449152 0.000000 5 C 3.584528 4.540221 4.204195 1.438189 0.000000 6 C 3.481133 4.094756 4.024194 2.655797 1.418815 7 N 2.434309 2.866230 3.031985 3.659140 2.236544 8 N 1.434488 2.443730 2.290886 3.539453 2.183500 9 C 2.485446 3.656966 3.209326 2.427089 1.376701 10 N 3.001769 4.294790 3.662154 2.907136 2.452869 11 C 4.272564 5.539756 4.860801 2.460071 2.707030 12 N 5.013953 6.196587 5.591849 1.399803 2.324649 13 H 1.081725 2.152890 2.041374 4.967072 3.868356 14 H 2.142777 1.086582 2.693471 6.853977 5.522672 15 H 2.157202 1.083869 3.353666 5.818889 4.536191 16 H 2.147592 1.080694 2.675911 6.100431 4.675272 17 H 1.933957 2.587068 0.947651 6.334014 5.108222 18 N 5.283263 6.551662 5.819136 3.610759 4.062471 19 H 4.435196 4.867125 4.894176 3.131520 2.244448 20 H 5.989683 7.175629 6.542444 2.054260 3.242234 21 O 5.954272 6.893238 6.494315 1.196750 2.384986 22 C 5.259775 6.552106 5.661548 4.674296 4.870734 23 N 6.438766 7.683591 6.798178 5.877240 6.177715 24 H 4.494456 5.816499 4.772760 4.865881 4.758119 25 C 7.633030 8.841015 8.088641 6.305711 6.874342 26 C 6.837278 8.044624 7.033297 7.079205 7.203035 27 H 8.123758 9.221176 8.674125 7.071471 7.583907 28 H 7.520656 8.712380 8.070051 5.581452 6.302400 29 H 8.384768 9.665475 8.706030 6.887114 7.535944 30 H 7.394173 8.476617 7.702443 7.804640 7.914551 31 H 7.606004 8.883267 7.654506 7.618667 7.831064 32 H 6.091964 7.284069 6.188902 6.995140 6.911016 6 7 8 9 10 6 C 0.000000 7 N 1.290365 0.000000 8 N 2.118253 1.358981 0.000000 9 C 2.204905 2.227131 1.338486 0.000000 10 N 3.539551 3.536547 2.399560 1.359840 0.000000 11 C 4.061443 4.414050 3.490657 2.213846 1.290228 12 N 3.732887 4.464025 3.915155 2.589044 2.337577 13 H 4.117160 3.259431 2.010115 2.561614 2.563431 14 H 5.145317 3.907994 3.371514 4.517633 4.947198 15 H 4.163141 3.077104 2.702907 3.733271 4.335870 16 H 3.913057 2.633466 2.723578 4.047674 4.927416 17 H 4.939561 3.883591 3.120127 4.031804 4.306197 18 N 5.426774 5.740075 4.720203 3.517390 2.341534 19 H 1.070567 2.052465 3.139047 3.252307 4.560852 20 H 4.617832 5.430032 4.912279 3.584234 3.198664 21 O 3.232599 4.424534 4.567516 3.570983 4.097660 22 C 6.133168 6.218780 5.031806 4.029582 2.692545 23 N 7.457205 7.534521 6.323021 5.352459 4.006755 24 H 5.871681 5.761442 4.492565 3.704050 2.400588 25 C 8.236570 8.478148 7.353561 6.256593 4.965781 26 C 8.383132 8.287843 6.998046 6.216399 4.878237 27 H 8.919885 9.094293 7.936973 6.904977 5.600555 28 H 7.698382 8.072580 7.052906 5.863302 4.672226 29 H 8.909365 9.199094 8.094634 6.975846 5.707926 30 H 9.085563 8.942621 7.630616 6.894411 5.546418 31 H 9.028276 8.990576 7.733401 6.917270 5.610847 32 H 7.975623 7.740793 6.419739 5.802339 4.524446 11 12 13 14 15 11 C 0.000000 12 N 1.357649 0.000000 13 H 3.843172 4.814295 0.000000 14 H 6.225352 7.024003 2.487244 0.000000 15 H 5.498812 6.107607 2.488787 1.758545 0.000000 16 H 6.126270 6.609173 3.045587 1.764147 1.763164 17 H 5.528496 6.379044 2.315634 2.455277 3.577157 18 N 1.366095 2.262680 4.649122 7.106612 6.482357 19 H 4.951170 4.404875 5.143609 5.927554 4.905662 20 H 2.014348 0.997467 5.732220 7.988004 7.052565 21 O 3.524242 2.257153 6.123812 7.889592 6.774923 22 C 2.249688 3.406143 4.470572 6.926264 6.578499 23 N 3.508617 4.539171 5.569321 7.954566 7.687665 24 H 2.485193 3.783479 3.678589 6.098211 5.967765 25 C 4.178227 4.908963 6.787833 9.183324 8.736219 26 C 4.659810 5.802114 5.907498 8.130318 8.148692 27 H 4.917414 5.695707 7.205802 9.498969 9.033719 28 H 3.696832 4.196914 6.754907 9.171435 8.540935 29 H 4.867106 5.493750 7.575010 9.998358 9.635364 30 H 5.361450 6.515637 6.394891 8.494790 8.489592 31 H 5.293441 6.329353 6.735753 8.968712 9.060896 32 H 4.584006 5.832766 5.166063 7.288394 7.480532 16 17 18 19 20 16 H 0.000000 17 H 2.932035 0.000000 18 N 7.250669 6.358682 0.000000 19 H 4.501619 5.800220 6.304140 0.000000 20 H 7.602732 7.311504 2.356000 5.183089 0.000000 21 O 6.982355 7.405429 4.509935 3.330048 2.464259 22 C 7.347903 6.034010 1.271059 7.093838 3.588365 23 N 8.535665 7.065604 2.293305 8.409704 4.515434 24 H 6.626847 5.061295 2.059715 6.887288 4.194984 25 C 9.679382 8.419619 2.814599 9.114028 4.600127 26 C 8.943357 7.118798 3.606310 9.382877 5.869711 27 H 10.121387 8.940741 3.593623 9.815312 5.412397 28 H 9.494710 8.507123 2.379166 8.509638 3.762412 29 H 10.472632 9.031069 3.524487 9.759467 5.088958 30 H 9.436828 7.724886 4.269854 10.097810 6.562070 31 H 9.736956 7.738815 4.209700 9.999464 6.304020 32 H 8.180989 6.189427 3.791601 9.005741 6.073990 21 22 23 24 25 21 O 0.000000 22 C 5.657779 0.000000 23 N 6.779563 1.329060 0.000000 24 H 5.953803 1.080501 2.026958 0.000000 25 C 7.030475 2.434026 1.449857 3.371505 0.000000 26 C 8.045393 2.419227 1.443722 2.536729 2.457997 27 H 7.808383 3.152849 2.089480 3.994860 1.085545 28 H 6.204578 2.526863 2.078629 3.593616 1.076745 29 H 7.537541 3.126571 2.082973 3.989080 1.085261 30 H 8.771831 3.153306 2.082188 3.320253 2.700285 31 H 8.520876 3.110930 2.095560 3.263225 2.772928 32 H 8.044396 2.520796 2.085000 2.160787 3.378754 26 27 28 29 30 26 C 0.000000 27 H 2.723539 0.000000 28 H 3.368870 1.762958 0.000000 29 H 2.728199 1.761101 1.765314 0.000000 30 H 1.084916 2.513332 3.675316 3.058599 0.000000 31 H 1.086447 3.146852 3.737260 2.598779 1.760043 32 H 1.081345 3.683773 4.157683 3.721764 1.754718 31 32 31 H 0.000000 32 H 1.761071 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276716 -2.037955 -0.116613 2 6 0 3.358785 -2.590639 -1.029255 3 8 0 2.432712 -2.482829 1.205122 4 6 0 0.780734 2.593634 0.112535 5 6 0 1.709779 1.497081 0.059287 6 6 0 3.117553 1.331708 0.121409 7 7 0 3.448997 0.093675 -0.028459 8 7 0 2.284549 -0.603626 -0.096725 9 6 0 1.225167 0.213081 -0.049342 10 7 0 -0.075929 -0.173696 -0.131290 11 6 0 -0.906005 0.812104 -0.069151 12 7 0 -0.531769 2.112725 0.038286 13 1 0 1.295631 -2.310834 -0.481495 14 1 0 3.295910 -3.675192 -1.050526 15 1 0 3.232992 -2.223703 -2.041335 16 1 0 4.335512 -2.302295 -0.667646 17 1 0 2.396637 -3.429662 1.220908 18 7 0 -2.260325 0.668446 -0.175892 19 1 0 3.869716 2.088431 0.209354 20 1 0 -1.263102 2.790908 0.050905 21 8 0 0.994614 3.768510 0.190844 22 6 0 -2.742381 -0.478171 0.085797 23 7 0 -4.035476 -0.772858 -0.000600 24 1 0 -2.123707 -1.298132 0.421044 25 6 0 -5.017026 0.184152 -0.472594 26 6 0 -4.541330 -2.065867 0.395092 27 1 0 -5.546051 -0.215309 -1.332228 28 1 0 -4.527651 1.101632 -0.752098 29 1 0 -5.739193 0.383902 0.312497 30 1 0 -5.095742 -2.514519 -0.422453 31 1 0 -5.205121 -1.979964 1.250878 32 1 0 -3.726739 -2.728136 0.654224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884396 0.2586910 0.1869957 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.7343725792 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 -0.005160 -0.003014 0.010219 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.259237707 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913395 0.000424105 -0.000750335 2 6 -0.000118274 -0.000162946 -0.000304131 3 8 0.000679640 0.000973506 0.001577232 4 6 0.001287262 -0.003123924 0.000785438 5 6 -0.004439467 0.000657893 -0.006138402 6 6 0.004540889 -0.000314870 0.011923270 7 7 -0.007039243 0.001364874 -0.010724291 8 7 0.002983493 0.000134908 0.004873696 9 6 0.003513962 0.000535320 -0.001685961 10 7 -0.003970201 -0.005775473 -0.000789108 11 6 0.004101107 0.002296748 0.006546222 12 7 -0.002204187 -0.000620404 0.000230924 13 1 0.000753237 -0.000674438 -0.000353476 14 1 -0.000007128 -0.000080517 -0.000004422 15 1 -0.000137211 0.000145710 -0.000211104 16 1 0.000108233 -0.000067558 0.000055466 17 1 -0.000267798 -0.000404677 0.000125512 18 7 -0.008226397 0.005894424 0.005076762 19 1 -0.000009998 0.000178668 0.000277664 20 1 -0.000638764 -0.000341435 0.000268819 21 8 -0.001701698 0.000977959 -0.000273559 22 6 0.009545035 -0.003590120 -0.013367864 23 7 0.000847614 0.000919299 0.003257034 24 1 -0.001254387 0.000807414 0.001812265 25 6 -0.000727522 0.001496416 -0.000810295 26 6 0.002866033 -0.000960083 -0.001344247 27 1 -0.000154262 -0.000902599 -0.000409893 28 1 -0.000155294 -0.000513528 -0.000641080 29 1 -0.000161626 0.000708841 0.000614996 30 1 0.000092651 0.000013433 -0.000409691 31 1 -0.000344244 -0.000258970 0.000869966 32 1 -0.000674852 0.000262025 -0.000077404 ------------------------------------------------------------------- Cartesian Forces: Max 0.013367864 RMS 0.003269563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014519522 RMS 0.001728102 Search for a local minimum. Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -3.25D-03 DEPred=-3.98D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 4.8904D+00 1.8868D+00 Trust test= 8.18D-01 RLast= 6.29D-01 DXMaxT set to 2.91D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00230 0.00518 0.00804 0.01004 Eigenvalues --- 0.01127 0.01224 0.01269 0.01339 0.01550 Eigenvalues --- 0.01782 0.01960 0.02102 0.02124 0.02474 Eigenvalues --- 0.02627 0.03576 0.04912 0.05161 0.05216 Eigenvalues --- 0.05515 0.05656 0.05958 0.06236 0.07363 Eigenvalues --- 0.07451 0.07470 0.07533 0.08469 0.11655 Eigenvalues --- 0.15545 0.15733 0.15864 0.15988 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16019 0.16032 Eigenvalues --- 0.16131 0.16229 0.17510 0.18032 0.19993 Eigenvalues --- 0.21688 0.22644 0.23932 0.24051 0.24801 Eigenvalues --- 0.24932 0.24983 0.25009 0.25348 0.26613 Eigenvalues --- 0.27564 0.27977 0.31013 0.33405 0.33496 Eigenvalues --- 0.33638 0.33674 0.33863 0.33946 0.33965 Eigenvalues --- 0.34048 0.34116 0.34172 0.34441 0.35726 Eigenvalues --- 0.36699 0.36859 0.37689 0.38460 0.39966 Eigenvalues --- 0.40076 0.41805 0.43335 0.44629 0.46921 Eigenvalues --- 0.47578 0.48229 0.50566 0.52086 0.56311 Eigenvalues --- 0.58717 0.69267 0.71403 0.84929 1.53872 RFO step: Lambda=-2.25565464D-03 EMin= 3.08530352D-04 Quartic linear search produced a step of 0.17555. Iteration 1 RMS(Cart)= 0.06470305 RMS(Int)= 0.00128505 Iteration 2 RMS(Cart)= 0.00401634 RMS(Int)= 0.00009180 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00009175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87167 -0.00016 0.00005 -0.00090 -0.00085 2.87081 R2 2.65184 -0.00181 -0.00005 -0.00428 -0.00433 2.64751 R3 2.71079 0.00114 -0.00017 0.00344 0.00327 2.71406 R4 2.04416 0.00026 0.00006 0.00048 0.00054 2.04470 R5 2.05334 0.00004 0.00009 0.00030 0.00039 2.05373 R6 2.04822 -0.00020 0.00002 -0.00049 -0.00047 2.04775 R7 2.04221 -0.00004 -0.00000 -0.00034 -0.00034 2.04188 R8 1.79080 -0.00002 -0.00004 -0.00023 -0.00027 1.79053 R9 2.71778 -0.00179 0.00045 -0.00259 -0.00217 2.71561 R10 2.64524 0.00080 -0.00035 0.00555 0.00523 2.65048 R11 2.26153 0.00160 -0.00023 0.00318 0.00295 2.26448 R12 2.68117 -0.00036 0.00006 0.00012 0.00017 2.68134 R13 2.60159 0.00181 -0.00021 0.00145 0.00122 2.60281 R14 2.43844 -0.00068 0.00004 -0.00100 -0.00101 2.43743 R15 2.02308 0.00012 -0.00003 0.00005 0.00002 2.02310 R16 2.56810 0.00128 0.00015 0.00220 0.00233 2.57044 R17 2.52937 -0.00046 0.00029 0.00039 0.00070 2.53008 R18 2.56972 -0.00220 -0.00034 -0.00419 -0.00456 2.56516 R19 2.43818 0.00446 0.00108 0.00822 0.00934 2.44751 R20 2.56558 0.00282 -0.00044 0.00303 0.00265 2.56823 R21 2.58155 0.00553 -0.00181 0.00768 0.00587 2.58742 R22 1.88494 -0.00025 -0.00015 -0.00055 -0.00070 1.88424 R23 2.40195 0.01452 0.00233 0.02393 0.02626 2.42822 R24 2.51156 0.00116 -0.00423 -0.01208 -0.01631 2.49525 R25 2.04185 -0.00156 -0.00045 -0.00636 -0.00681 2.03504 R26 2.73983 0.00019 -0.00082 -0.00205 -0.00287 2.73696 R27 2.72824 0.00212 -0.00030 0.00600 0.00570 2.73394 R28 2.05138 -0.00043 0.00003 -0.00184 -0.00181 2.04957 R29 2.03475 -0.00045 0.00018 0.00012 0.00030 2.03505 R30 2.05085 0.00006 -0.00011 -0.00066 -0.00077 2.05007 R31 2.05019 -0.00001 0.00001 -0.00036 -0.00036 2.04983 R32 2.05309 -0.00077 -0.00008 -0.00313 -0.00321 2.04988 R33 2.04345 -0.00017 -0.00005 -0.00041 -0.00046 2.04299 A1 1.95111 0.00012 0.00012 0.00034 0.00045 1.95156 A2 1.94776 0.00002 0.00002 -0.00200 -0.00198 1.94578 A3 1.92996 -0.00044 -0.00016 -0.00321 -0.00337 1.92658 A4 1.87897 -0.00060 0.00009 -0.00140 -0.00131 1.87766 A5 1.91618 0.00006 -0.00002 0.00034 0.00032 1.91650 A6 1.83575 0.00088 -0.00006 0.00633 0.00627 1.84202 A7 1.91089 0.00010 0.00010 0.00099 0.00109 1.91198 A8 1.93374 -0.00036 -0.00006 -0.00174 -0.00180 1.93194 A9 1.92364 0.00023 0.00009 0.00208 0.00217 1.92581 A10 1.88906 0.00011 -0.00002 -0.00026 -0.00028 1.88877 A11 1.90198 -0.00012 -0.00004 -0.00081 -0.00084 1.90114 A12 1.90394 0.00003 -0.00007 -0.00031 -0.00037 1.90356 A13 1.90520 0.00020 -0.00006 0.00318 0.00312 1.90832 A14 1.91961 0.00062 0.00011 0.00060 0.00069 1.92030 A15 2.25944 0.00007 -0.00028 0.00334 0.00305 2.26249 A16 2.10403 -0.00069 0.00016 -0.00381 -0.00365 2.10037 A17 2.38649 -0.00125 -0.00007 -0.00227 -0.00220 2.38430 A18 2.07904 0.00019 0.00024 -0.00106 -0.00082 2.07822 A19 1.81730 0.00109 -0.00021 0.00371 0.00327 1.82057 A20 1.94079 -0.00108 0.00037 -0.00019 -0.00049 1.94030 A21 2.23741 0.00052 -0.00006 0.00341 0.00318 2.24059 A22 2.10279 0.00081 -0.00049 -0.00007 -0.00073 2.10206 A23 1.85255 0.00160 -0.00056 0.00241 0.00134 1.85389 A24 2.11580 0.00035 -0.00034 -0.00307 -0.00334 2.11246 A25 2.22216 0.00022 0.00025 0.00022 0.00052 2.22268 A26 1.94262 -0.00065 0.00020 0.00122 0.00108 1.94370 A27 1.86844 -0.00056 -0.00005 -0.00220 -0.00243 1.86602 A28 2.22287 0.00025 -0.00031 0.00070 0.00040 2.22326 A29 2.19149 0.00032 0.00032 0.00164 0.00212 2.19361 A30 1.97724 0.00145 0.00003 0.00674 0.00674 1.98398 A31 2.16328 -0.00319 0.00010 -0.01113 -0.01102 2.15226 A32 2.15760 0.00073 0.00020 0.00147 0.00158 2.15918 A33 1.96081 0.00258 -0.00017 0.01053 0.01026 1.97107 A34 2.20406 0.00067 -0.00019 0.00413 0.00389 2.20796 A35 2.04116 -0.00101 0.00066 -0.00698 -0.00646 2.03470 A36 2.03783 0.00034 -0.00026 0.00310 0.00269 2.04052 A37 2.04290 0.00042 -0.00497 -0.00014 -0.00511 2.03779 A38 2.15991 0.00025 -0.00310 -0.00966 -0.01278 2.14714 A39 2.13093 -0.00189 0.00116 -0.00480 -0.00365 2.12728 A40 1.99215 0.00167 0.00190 0.01466 0.01654 2.00869 A41 2.13351 -0.00027 -0.00082 -0.00621 -0.00719 2.12632 A42 2.11960 -0.00042 0.00012 -0.00449 -0.00454 2.11506 A43 2.02994 0.00069 0.00091 0.01106 0.01180 2.04174 A44 1.92285 -0.00137 0.00020 -0.00988 -0.00971 1.91315 A45 1.91692 -0.00096 -0.00031 -0.00748 -0.00780 1.90911 A46 1.91398 0.00172 -0.00026 0.01264 0.01241 1.92639 A47 1.90655 0.00086 0.00018 0.00324 0.00336 1.90991 A48 1.89263 0.00011 0.00033 0.00539 0.00574 1.89837 A49 1.91069 -0.00035 -0.00014 -0.00378 -0.00390 1.90679 A50 1.92078 0.00099 -0.00029 0.00517 0.00489 1.92567 A51 1.93815 -0.00101 0.00002 -0.00778 -0.00777 1.93038 A52 1.92863 -0.00051 0.00007 -0.00391 -0.00387 1.92476 A53 1.89025 0.00009 0.00003 0.00265 0.00269 1.89294 A54 1.88838 0.00026 0.00002 0.00481 0.00483 1.89320 A55 1.89644 0.00022 0.00016 -0.00056 -0.00045 1.89599 D1 1.07637 0.00020 0.00022 0.00305 0.00327 1.07964 D2 -3.12458 0.00018 0.00022 0.00227 0.00249 -3.12209 D3 -1.01556 0.00014 0.00015 0.00213 0.00228 -1.01329 D4 -3.10130 -0.00047 0.00044 0.00008 0.00052 -3.10078 D5 -1.01907 -0.00049 0.00043 -0.00069 -0.00025 -1.01932 D6 1.08995 -0.00053 0.00036 -0.00083 -0.00047 1.08948 D7 -1.06433 0.00036 0.00028 0.00467 0.00495 -1.05939 D8 1.01790 0.00033 0.00027 0.00390 0.00417 1.02207 D9 3.12692 0.00029 0.00020 0.00375 0.00396 3.13087 D10 -1.03458 0.00032 0.00348 0.02477 0.02824 -1.00633 D11 3.10348 0.00063 0.00331 0.02801 0.03133 3.13480 D12 1.11396 -0.00012 0.00334 0.02113 0.02447 1.13843 D13 -0.74551 -0.00052 0.00263 0.00250 0.00514 -0.74037 D14 2.48040 0.00091 0.00088 0.02889 0.02977 2.51017 D15 1.40168 -0.00076 0.00286 0.00070 0.00356 1.40524 D16 -1.65560 0.00067 0.00111 0.02709 0.02819 -1.62741 D17 -2.83889 -0.00054 0.00285 0.00357 0.00643 -2.83245 D18 0.38703 0.00089 0.00110 0.02996 0.03106 0.41808 D19 -3.10812 -0.00119 0.00078 -0.02058 -0.01976 -3.12788 D20 -0.00021 0.00019 -0.00169 -0.00235 -0.00401 -0.00422 D21 0.04914 -0.00176 0.00096 -0.03081 -0.02982 0.01932 D22 -3.12613 -0.00038 -0.00151 -0.01259 -0.01408 -3.14021 D23 -0.00054 -0.00061 0.00279 0.00491 0.00773 0.00719 D24 -3.12402 -0.00063 -0.00402 -0.01205 -0.01602 -3.14003 D25 3.12700 -0.00009 0.00262 0.01415 0.01678 -3.13941 D26 0.00352 -0.00011 -0.00420 -0.00281 -0.00697 -0.00344 D27 -3.10023 -0.00304 0.00119 -0.03590 -0.03472 -3.13495 D28 -0.03061 0.00101 -0.00206 0.01560 0.01357 -0.01704 D29 0.07170 -0.00428 0.00341 -0.05228 -0.04888 0.02282 D30 3.14132 -0.00023 0.00016 -0.00077 -0.00059 3.14073 D31 3.12715 0.00068 -0.00031 0.00576 0.00542 3.13257 D32 0.01405 0.00001 0.00192 0.00013 0.00202 0.01607 D33 -0.03824 0.00162 -0.00206 0.01855 0.01651 -0.02173 D34 3.13184 0.00094 0.00018 0.01292 0.01311 -3.13823 D35 -0.07396 0.00501 -0.00326 0.06314 0.05983 -0.01413 D36 3.13325 0.00133 -0.00031 0.01601 0.01574 -3.13419 D37 -3.02063 -0.00275 0.00040 -0.02872 -0.02839 -3.04901 D38 0.04902 -0.00394 0.00190 -0.05125 -0.04938 -0.00037 D39 3.06025 0.00003 0.00181 -0.00587 -0.00410 3.05616 D40 -0.10918 0.00069 -0.00038 -0.00038 -0.00080 -0.10998 D41 -0.00396 0.00131 0.00023 0.01852 0.01874 0.01477 D42 3.10979 0.00197 -0.00196 0.02400 0.02203 3.13182 D43 -0.02521 0.00017 -0.00266 0.00002 -0.00266 -0.02787 D44 -3.13332 -0.00061 -0.00003 -0.00654 -0.00659 -3.13990 D45 0.02346 -0.00062 0.00352 0.00220 0.00574 0.02920 D46 3.10180 0.00216 0.00589 0.02087 0.02671 3.12851 D47 -0.01253 0.00094 -0.00408 -0.00517 -0.00926 -0.02179 D48 3.11097 0.00094 0.00275 0.01167 0.01447 3.12544 D49 -3.09719 -0.00154 -0.00622 -0.02178 -0.02802 -3.12520 D50 0.02632 -0.00153 0.00061 -0.00494 -0.00428 0.02203 D51 0.38572 -0.00244 -0.07616 -0.02094 -0.09717 0.28854 D52 -2.81260 -0.00013 -0.07402 -0.00487 -0.07881 -2.89141 D53 -3.11765 0.00148 0.00852 0.03874 0.04724 -3.07041 D54 0.04637 -0.00004 0.01239 0.02727 0.03968 0.08605 D55 0.05585 -0.00130 0.00906 -0.02175 -0.01282 0.04303 D56 -3.06742 -0.00115 0.00229 -0.04647 -0.04408 -3.11149 D57 -3.10656 0.00006 0.00547 -0.01130 -0.00594 -3.11250 D58 0.05336 0.00021 -0.00131 -0.03602 -0.03719 0.01616 D59 2.13307 -0.00019 -0.00608 0.00819 0.00213 2.13520 D60 0.03217 0.00022 -0.00623 0.01520 0.00891 0.04108 D61 -2.06825 0.00018 -0.00570 0.01661 0.01088 -2.05737 D62 -1.02596 -0.00034 0.00035 0.03158 0.03198 -0.99398 D63 -3.12687 0.00007 0.00020 0.03858 0.03877 -3.08810 D64 1.05589 0.00003 0.00072 0.03999 0.04073 1.09663 D65 -2.18062 -0.00015 0.00050 0.02631 0.02687 -2.15375 D66 2.00969 -0.00026 0.00064 0.02461 0.02533 2.03502 D67 -0.09614 0.00048 0.00039 0.03309 0.03352 -0.06261 D68 0.97827 0.00000 -0.00584 0.00315 -0.00275 0.97552 D69 -1.11460 -0.00011 -0.00570 0.00145 -0.00429 -1.11890 D70 3.06275 0.00063 -0.00596 0.00993 0.00390 3.06665 Item Value Threshold Converged? Maximum Force 0.014520 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.242881 0.001800 NO RMS Displacement 0.064386 0.001200 NO Predicted change in Energy=-1.279419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.911762 -4.678706 0.828543 2 6 0 7.273753 -5.914652 1.634317 3 8 0 6.354499 -5.011414 -0.413058 4 6 0 4.450828 -0.787348 2.423909 5 6 0 4.766338 -2.177359 2.241133 6 6 0 4.185593 -3.422014 2.597308 7 7 0 4.904214 -4.408059 2.179016 8 7 0 5.961460 -3.856833 1.524366 9 6 0 5.898808 -2.519490 1.535763 10 7 0 6.807717 -1.679444 0.978260 11 6 0 6.518221 -0.426040 1.128694 12 7 0 5.427148 0.011428 1.810751 13 1 0 7.783633 -4.054525 0.683686 14 1 0 8.023401 -6.491175 1.098820 15 1 0 7.684519 -5.636822 2.597811 16 1 0 6.400396 -6.532083 1.787731 17 1 0 6.965412 -5.550366 -0.896883 18 7 0 7.300232 0.595955 0.661039 19 1 0 3.289409 -3.602075 3.154597 20 1 0 5.303822 0.998465 1.879690 21 8 0 3.528140 -0.282037 2.997717 22 6 0 8.181588 0.291958 -0.223218 23 7 0 9.052028 1.162575 -0.700597 24 1 0 8.251759 -0.698861 -0.639220 25 6 0 9.110629 2.526965 -0.218215 26 6 0 10.003867 0.786387 -1.723111 27 1 0 10.104779 2.736573 0.161340 28 1 0 8.390569 2.658012 0.571758 29 1 0 8.890235 3.221506 -1.021922 30 1 0 11.016182 0.981679 -1.385901 31 1 0 9.829960 1.351068 -2.632819 32 1 0 9.915097 -0.267269 -1.948305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519169 0.000000 3 O 1.401003 2.419217 0.000000 4 C 4.872788 5.906065 5.432778 0.000000 5 C 3.585386 4.541224 4.195099 1.437040 0.000000 6 C 3.484222 4.083788 4.036415 2.653655 1.418905 7 N 2.434600 2.860286 3.030876 3.657196 2.235820 8 N 1.436217 2.443117 2.289355 3.537361 2.182362 9 C 2.487660 3.664330 3.196130 2.426059 1.377348 10 N 3.004798 4.310984 3.639120 2.905282 2.451529 11 C 4.281370 5.563393 4.840398 2.466219 2.715461 12 N 5.016589 6.209629 5.570839 1.402571 2.326518 13 H 1.082009 2.150291 2.039830 4.981005 3.879879 14 H 2.143324 1.086788 2.694569 6.859503 5.524703 15 H 2.155331 1.083623 3.350436 5.831330 4.539922 16 H 2.148615 1.080514 2.675446 6.099796 4.673258 17 H 1.933846 2.575801 0.947508 6.327490 5.104924 18 N 5.291598 6.583006 5.787114 3.624960 4.075363 19 H 4.437467 4.851213 4.910110 3.131372 2.246231 20 H 5.993384 7.192497 6.517611 2.052534 3.241201 21 O 5.956922 6.900350 6.479869 1.198311 2.387006 22 C 5.236998 6.541911 5.612490 4.700080 4.882057 23 N 6.406213 7.661672 6.743699 5.893707 6.178679 24 H 4.448492 5.773209 4.716869 4.882383 4.757157 25 C 7.606077 8.835546 8.028784 6.299145 6.859440 26 C 6.777853 7.976827 6.974856 7.107085 7.206298 27 H 8.101041 9.221066 8.627041 7.035936 7.547928 28 H 7.488674 8.710159 7.995970 5.551804 6.269184 29 H 8.351761 9.650803 8.636066 6.903114 7.536696 30 H 7.334164 8.407548 7.654728 7.794099 7.886408 31 H 7.540231 8.805302 7.582041 7.686246 7.864189 32 H 6.015952 7.190606 6.127133 7.017476 6.907210 6 7 8 9 10 6 C 0.000000 7 N 1.289833 0.000000 8 N 2.119900 1.360216 0.000000 9 C 2.208287 2.229279 1.338858 0.000000 10 N 3.540254 3.537015 2.399042 1.357425 0.000000 11 C 4.071098 4.423197 3.498125 2.220790 1.295168 12 N 3.734790 4.465528 3.915475 2.589136 2.336249 13 H 4.124065 3.263748 2.016467 2.575837 2.584607 14 H 5.137507 3.903271 3.372306 4.525384 4.964391 15 H 4.140998 3.068444 2.699923 3.746261 4.364925 16 H 3.902985 2.627383 2.723782 4.051664 4.936523 17 H 4.946377 3.874862 3.120644 4.030090 4.304075 18 N 5.440054 5.751983 4.729161 3.526347 2.349605 19 H 1.070579 2.051576 3.140448 3.256007 4.561957 20 H 4.615847 5.429528 4.912500 3.584452 3.200855 21 O 3.232959 4.425823 4.568476 3.572614 4.097143 22 C 6.141411 6.213056 5.019510 4.026082 2.686540 23 N 7.454986 7.518544 6.300518 5.338699 3.991562 24 H 5.867229 5.736432 4.460869 3.685324 2.379714 25 C 8.220310 8.457849 7.328487 6.233694 4.942553 26 C 8.380272 8.259257 6.960363 6.196821 4.857273 27 H 8.882505 9.064362 7.905563 6.870620 5.571282 28 H 7.664946 8.041599 7.017922 5.826208 4.635104 29 H 8.908919 9.183933 8.072433 6.960561 5.688314 30 H 9.050713 8.894608 7.578328 6.854328 5.511987 31 H 9.055132 8.976875 7.705174 6.914641 5.599808 32 H 7.965063 7.699992 6.369902 5.774237 4.496091 11 12 13 14 15 11 C 0.000000 12 N 1.359051 0.000000 13 H 3.868488 4.832729 0.000000 14 H 6.249186 7.037842 2.483363 0.000000 15 H 5.538123 6.133345 2.485431 1.758332 0.000000 16 H 6.142635 6.615532 3.044759 1.763637 1.762582 17 H 5.528260 6.374252 2.324913 2.446895 3.568960 18 N 1.369203 2.274192 4.675591 7.137370 6.538064 19 H 4.961523 4.408317 5.148608 5.914711 4.875162 20 H 2.016922 0.997098 5.754354 8.006284 7.085934 21 O 3.529103 2.258593 6.139677 7.897251 6.790371 22 C 2.260526 3.435501 4.457886 6.912576 6.584506 23 N 3.505736 4.557605 5.544655 7.929431 7.679934 24 H 2.491005 3.805955 3.637265 6.051763 5.931576 25 C 4.153912 4.900272 6.774242 9.178426 8.752783 26 C 4.663958 5.833960 5.844359 8.052854 8.081297 27 H 4.878657 5.659258 7.195802 9.505911 9.050292 28 H 3.650650 4.161896 6.740849 9.171709 8.567828 29 H 4.853472 5.506506 7.554752 9.979234 9.645009 30 H 5.341958 6.511318 6.332133 8.424614 8.412758 31 H 5.317397 6.397242 6.663865 8.870715 8.988494 32 H 4.586055 5.860876 5.080730 7.183349 7.380701 16 17 18 19 20 16 H 0.000000 17 H 2.913788 0.000000 18 N 7.272418 6.349527 0.000000 19 H 4.486815 5.807179 6.318860 0.000000 20 H 7.610524 7.304617 2.373347 5.181526 0.000000 21 O 6.984052 7.398516 4.523230 3.332305 2.458193 22 C 7.333764 6.005469 1.284957 7.106796 3.633582 23 N 8.510622 7.032501 2.289957 8.412621 4.553446 24 H 6.583624 5.025751 2.067034 6.888151 4.232748 25 C 9.666205 8.384856 2.789162 9.100967 4.607527 26 C 8.880935 7.075966 3.609720 9.388002 5.925840 27 H 10.113139 8.924618 3.563345 9.776877 5.387294 28 H 9.481414 8.459636 2.334285 8.478301 3.740694 29 H 10.451121 8.981442 3.500569 9.765952 5.120901 30 H 9.371981 7.701654 4.259933 10.066278 6.579926 31 H 9.666811 7.671304 4.221282 10.040251 6.401016 32 H 8.096850 6.141436 3.793594 9.003349 6.125316 21 22 23 24 25 21 O 0.000000 22 C 5.688451 0.000000 23 N 6.802777 1.320428 0.000000 24 H 5.976088 1.076896 2.027102 0.000000 25 C 7.028293 2.420413 1.448339 3.364648 0.000000 26 C 8.084726 2.411398 1.446737 2.539816 2.468237 27 H 7.772337 3.134117 2.080550 3.984569 1.084588 28 H 6.178380 2.504770 2.071895 3.571321 1.076902 29 H 7.562035 3.118070 2.090125 3.990412 1.084853 30 H 8.768344 3.140457 2.088125 3.320208 2.717081 31 H 8.607143 3.105644 2.091457 3.266094 2.780374 32 H 8.078155 2.508728 2.084735 2.160248 3.383508 26 27 28 29 30 26 C 0.000000 27 H 2.713773 0.000000 28 H 3.372259 1.764406 0.000000 29 H 2.767967 1.763629 1.762671 0.000000 30 H 1.084726 2.510830 3.679180 3.109494 0.000000 31 H 1.084748 3.130891 3.748235 2.641327 1.760220 32 H 1.081103 3.675548 4.151166 3.752343 1.757429 31 32 31 H 0.000000 32 H 1.759211 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246979 -2.052205 -0.103723 2 6 0 3.338244 -2.626160 -0.991185 3 8 0 2.379029 -2.477135 1.224737 4 6 0 0.808409 2.599200 0.093782 5 6 0 1.722474 1.491882 0.035328 6 6 0 3.129980 1.314242 0.061044 7 7 0 3.443843 0.066700 -0.032754 8 7 0 2.269628 -0.616166 -0.104163 9 6 0 1.219456 0.212783 -0.053926 10 7 0 -0.085141 -0.157492 -0.113291 11 6 0 -0.911676 0.837380 -0.045978 12 7 0 -0.513670 2.134006 0.039868 13 1 0 1.270856 -2.326846 -0.481216 14 1 0 3.266556 -3.710540 -1.000506 15 1 0 3.230349 -2.270734 -2.009158 16 1 0 4.312425 -2.342496 -0.619677 17 1 0 2.361075 -3.424003 1.254553 18 7 0 -2.272795 0.699641 -0.101656 19 1 0 3.893248 2.062254 0.124615 20 1 0 -1.231528 2.825255 0.072432 21 8 0 1.034267 3.773487 0.171153 22 6 0 -2.743792 -0.478553 0.101161 23 7 0 -4.028223 -0.767382 -0.000562 24 1 0 -2.111084 -1.303518 0.381905 25 6 0 -5.004411 0.223714 -0.403640 26 6 0 -4.520247 -2.100172 0.272626 27 1 0 -5.531450 -0.122251 -1.286176 28 1 0 -4.502313 1.150006 -0.626351 29 1 0 -5.724657 0.389232 0.390560 30 1 0 -5.058387 -2.486687 -0.586234 31 1 0 -5.192545 -2.091839 1.123874 32 1 0 -3.696914 -2.766492 0.489244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5850760 0.2606756 0.1872164 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.8034702143 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000169 0.000214 0.002574 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.260507305 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081375 0.000698468 0.000100157 2 6 0.000176114 -0.000448605 0.000017428 3 8 0.000021468 0.000558039 -0.000075211 4 6 0.000806474 -0.000828267 0.000700934 5 6 -0.002844684 0.001291681 -0.001472645 6 6 0.001251381 -0.000415451 0.003419845 7 7 -0.002010656 0.001724945 -0.002999588 8 7 0.001981218 -0.000921630 0.001043817 9 6 0.002093878 0.000772133 -0.000667640 10 7 -0.002318990 -0.001711665 -0.001135735 11 6 0.003040241 -0.000728200 0.002193253 12 7 -0.001121030 -0.000116498 -0.000402467 13 1 0.000147857 0.000029660 -0.000042972 14 1 0.000014672 0.000100458 -0.000059713 15 1 -0.000040382 0.000023746 -0.000004314 16 1 -0.000064542 0.000020361 0.000036906 17 1 -0.000087111 -0.000422185 0.000147812 18 7 -0.002081011 -0.002348431 -0.000612230 19 1 -0.000123766 0.000406808 0.000035777 20 1 -0.000361140 0.000212791 0.000071911 21 8 0.000793515 -0.000495630 -0.000927369 22 6 -0.005149447 -0.001406308 0.003025866 23 7 0.004494806 0.001504270 -0.001834189 24 1 -0.000304649 -0.000978383 0.001085225 25 6 0.000091880 0.002243184 0.000842166 26 6 0.000546802 0.000612231 -0.000976404 27 1 0.000168783 0.000475421 -0.000216668 28 1 0.000684949 -0.000052075 -0.000678537 29 1 0.000333284 -0.000219309 -0.000478382 30 1 -0.000181853 0.000016675 0.000123572 31 1 0.000221477 0.000168425 -0.000232268 32 1 -0.000260915 0.000233340 -0.000028338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149447 RMS 0.001325820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008563419 RMS 0.001017199 Search for a local minimum. Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.27D-03 DEPred=-1.28D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.8904D+00 6.9887D-01 Trust test= 9.92D-01 RLast= 2.33D-01 DXMaxT set to 2.91D+00 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00230 0.00504 0.00783 0.00989 Eigenvalues --- 0.01124 0.01241 0.01269 0.01331 0.01543 Eigenvalues --- 0.01785 0.01962 0.02098 0.02135 0.02472 Eigenvalues --- 0.02645 0.03757 0.04556 0.05167 0.05236 Eigenvalues --- 0.05513 0.05646 0.05867 0.06290 0.07391 Eigenvalues --- 0.07430 0.07483 0.07556 0.08426 0.10631 Eigenvalues --- 0.15426 0.15773 0.15852 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16056 Eigenvalues --- 0.16157 0.16314 0.17562 0.18126 0.19994 Eigenvalues --- 0.22504 0.23425 0.23752 0.24218 0.24787 Eigenvalues --- 0.24905 0.25008 0.25016 0.25326 0.26646 Eigenvalues --- 0.27534 0.27854 0.31155 0.33415 0.33496 Eigenvalues --- 0.33649 0.33677 0.33886 0.33959 0.33991 Eigenvalues --- 0.34073 0.34129 0.34244 0.34403 0.35540 Eigenvalues --- 0.36799 0.36934 0.37689 0.38448 0.39987 Eigenvalues --- 0.41388 0.43282 0.44227 0.45287 0.46922 Eigenvalues --- 0.47710 0.48270 0.50677 0.53222 0.57744 Eigenvalues --- 0.59376 0.69312 0.71409 0.79529 1.54246 RFO step: Lambda=-1.07622054D-03 EMin= 3.20919236D-04 Quartic linear search produced a step of 0.05131. Iteration 1 RMS(Cart)= 0.14849774 RMS(Int)= 0.01020543 Iteration 2 RMS(Cart)= 0.02300893 RMS(Int)= 0.00027693 Iteration 3 RMS(Cart)= 0.00034912 RMS(Int)= 0.00018203 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87081 0.00026 -0.00004 -0.00033 -0.00037 2.87044 R2 2.64751 -0.00007 -0.00022 -0.00067 -0.00089 2.64662 R3 2.71406 -0.00021 0.00017 0.00026 0.00043 2.71448 R4 2.04470 0.00014 0.00003 0.00022 0.00025 2.04495 R5 2.05373 -0.00001 0.00002 -0.00030 -0.00028 2.05345 R6 2.04775 -0.00001 -0.00002 -0.00064 -0.00067 2.04708 R7 2.04188 0.00005 -0.00002 -0.00000 -0.00002 2.04185 R8 1.79053 0.00011 -0.00001 -0.00022 -0.00023 1.79030 R9 2.71561 -0.00203 -0.00011 -0.00086 -0.00101 2.71461 R10 2.65048 -0.00123 0.00027 0.00050 0.00080 2.65127 R11 2.26448 -0.00126 0.00015 0.00502 0.00517 2.26965 R12 2.68134 -0.00070 0.00001 -0.00205 -0.00204 2.67931 R13 2.60281 0.00134 0.00006 0.00220 0.00224 2.60505 R14 2.43743 -0.00023 -0.00005 -0.00094 -0.00102 2.43641 R15 2.02310 0.00005 0.00000 0.00019 0.00019 2.02330 R16 2.57044 0.00044 0.00012 0.00023 0.00032 2.57076 R17 2.53008 -0.00046 0.00004 -0.00058 -0.00053 2.52954 R18 2.56516 -0.00185 -0.00023 0.00105 0.00079 2.56595 R19 2.44751 0.00019 0.00048 0.00049 0.00101 2.44852 R20 2.56823 0.00028 0.00014 -0.00330 -0.00311 2.56513 R21 2.58742 -0.00064 0.00030 0.00984 0.01014 2.59756 R22 1.88424 0.00026 -0.00004 0.00110 0.00107 1.88531 R23 2.42822 -0.00061 0.00135 -0.00861 -0.00726 2.42096 R24 2.49525 0.00856 -0.00084 0.02929 0.02845 2.52370 R25 2.03504 0.00046 -0.00035 -0.00198 -0.00233 2.03270 R26 2.73696 0.00218 -0.00015 0.00801 0.00787 2.74483 R27 2.73394 0.00073 0.00029 0.00627 0.00656 2.74050 R28 2.04957 0.00017 -0.00009 -0.00040 -0.00049 2.04908 R29 2.03505 -0.00096 0.00002 -0.00223 -0.00221 2.03284 R30 2.05007 0.00015 -0.00004 -0.00043 -0.00047 2.04960 R31 2.04983 -0.00013 -0.00002 -0.00155 -0.00157 2.04827 R32 2.04988 0.00025 -0.00016 0.00083 0.00066 2.05054 R33 2.04299 -0.00020 -0.00002 0.00036 0.00033 2.04332 A1 1.95156 -0.00005 0.00002 -0.00183 -0.00181 1.94975 A2 1.94578 0.00018 -0.00010 0.00063 0.00052 1.94630 A3 1.92658 -0.00009 -0.00017 -0.00117 -0.00135 1.92524 A4 1.87766 -0.00021 -0.00007 -0.00287 -0.00293 1.87473 A5 1.91650 0.00006 0.00002 -0.00072 -0.00070 1.91580 A6 1.84202 0.00011 0.00032 0.00635 0.00668 1.84870 A7 1.91198 -0.00014 0.00006 0.00093 0.00098 1.91296 A8 1.93194 -0.00002 -0.00009 -0.00070 -0.00079 1.93114 A9 1.92581 -0.00001 0.00011 0.00018 0.00029 1.92610 A10 1.88877 0.00007 -0.00001 -0.00018 -0.00019 1.88858 A11 1.90114 0.00010 -0.00004 -0.00012 -0.00016 1.90097 A12 1.90356 0.00000 -0.00002 -0.00012 -0.00013 1.90343 A13 1.90832 -0.00006 0.00016 -0.00035 -0.00019 1.90813 A14 1.92030 0.00018 0.00004 -0.00071 -0.00069 1.91961 A15 2.26249 -0.00004 0.00016 0.00013 0.00028 2.26277 A16 2.10037 -0.00014 -0.00019 0.00062 0.00042 2.10080 A17 2.38430 -0.00038 -0.00011 -0.00065 -0.00065 2.38365 A18 2.07822 0.00005 -0.00004 -0.00117 -0.00122 2.07700 A19 1.82057 0.00033 0.00017 0.00184 0.00189 1.82245 A20 1.94030 -0.00072 -0.00002 -0.00307 -0.00349 1.93681 A21 2.24059 -0.00005 0.00016 0.00082 0.00090 2.24149 A22 2.10206 0.00079 -0.00004 0.00290 0.00278 2.10483 A23 1.85389 0.00120 0.00007 0.00486 0.00457 1.85846 A24 2.11246 0.00090 -0.00017 0.00145 0.00138 2.11384 A25 2.22268 -0.00010 0.00003 0.00149 0.00160 2.22429 A26 1.94370 -0.00084 0.00006 -0.00344 -0.00360 1.94010 A27 1.86602 0.00005 -0.00012 0.00034 0.00008 1.86610 A28 2.22326 0.00020 0.00002 0.00074 0.00077 2.22403 A29 2.19361 -0.00024 0.00011 -0.00091 -0.00070 2.19290 A30 1.98398 -0.00049 0.00035 -0.00054 -0.00016 1.98382 A31 2.15226 0.00014 -0.00057 -0.00083 -0.00151 2.15075 A32 2.15918 0.00119 0.00008 0.02296 0.02274 2.18192 A33 1.97107 -0.00128 0.00053 -0.02350 -0.02321 1.94786 A34 2.20796 -0.00007 0.00020 0.00277 0.00301 2.21096 A35 2.03470 -0.00026 -0.00033 0.00656 0.00614 2.04083 A36 2.04052 0.00033 0.00014 -0.00940 -0.00934 2.03118 A37 2.03779 -0.00080 -0.00026 0.02511 0.02485 2.06264 A38 2.14714 0.00404 -0.00066 0.02560 0.02494 2.17208 A39 2.12728 -0.00318 -0.00019 -0.02357 -0.02376 2.10351 A40 2.00869 -0.00086 0.00085 -0.00202 -0.00117 2.00751 A41 2.12632 0.00276 -0.00037 0.01277 0.01134 2.13766 A42 2.11506 -0.00001 -0.00023 -0.00279 -0.00403 2.11103 A43 2.04174 -0.00274 0.00061 -0.00905 -0.00945 2.03229 A44 1.91315 0.00055 -0.00050 0.00193 0.00143 1.91458 A45 1.90911 0.00029 -0.00040 0.00040 -0.00000 1.90911 A46 1.92639 -0.00084 0.00064 -0.00484 -0.00420 1.92219 A47 1.90991 -0.00007 0.00017 -0.00047 -0.00030 1.90961 A48 1.89837 -0.00025 0.00029 0.00028 0.00058 1.89895 A49 1.90679 0.00032 -0.00020 0.00271 0.00251 1.90930 A50 1.92567 -0.00027 0.00025 -0.00709 -0.00685 1.91882 A51 1.93038 0.00034 -0.00040 0.00493 0.00454 1.93492 A52 1.92476 -0.00021 -0.00020 -0.00298 -0.00320 1.92156 A53 1.89294 -0.00006 0.00014 0.00137 0.00152 1.89446 A54 1.89320 0.00024 0.00025 -0.00081 -0.00059 1.89261 A55 1.89599 -0.00004 -0.00002 0.00472 0.00469 1.90069 D1 1.07964 0.00007 0.00017 0.00348 0.00365 1.08329 D2 -3.12209 0.00005 0.00013 0.00342 0.00355 -3.11854 D3 -1.01329 0.00004 0.00012 0.00293 0.00305 -1.01024 D4 -3.10078 -0.00010 0.00003 -0.00102 -0.00099 -3.10177 D5 -1.01932 -0.00012 -0.00001 -0.00108 -0.00109 -1.02042 D6 1.08948 -0.00013 -0.00002 -0.00157 -0.00159 1.08789 D7 -1.05939 0.00009 0.00025 0.00651 0.00676 -1.05263 D8 1.02207 0.00007 0.00021 0.00644 0.00666 1.02873 D9 3.13087 0.00006 0.00020 0.00596 0.00616 3.13703 D10 -1.00633 0.00030 0.00145 0.02572 0.02718 -0.97916 D11 3.13480 0.00024 0.00161 0.02805 0.02965 -3.11873 D12 1.13843 0.00020 0.00126 0.02247 0.02372 1.16215 D13 -0.74037 -0.00016 0.00026 -0.01208 -0.01182 -0.75219 D14 2.51017 0.00038 0.00153 -0.00568 -0.00414 2.50603 D15 1.40524 -0.00024 0.00018 -0.01590 -0.01572 1.38952 D16 -1.62741 0.00029 0.00145 -0.00949 -0.00804 -1.63545 D17 -2.83245 -0.00022 0.00033 -0.01492 -0.01459 -2.84705 D18 0.41808 0.00032 0.00159 -0.00851 -0.00692 0.41117 D19 -3.12788 -0.00024 -0.00101 -0.00288 -0.00382 -3.13170 D20 -0.00422 0.00016 -0.00021 -0.00196 -0.00214 -0.00636 D21 0.01932 -0.00058 -0.00153 -0.01163 -0.01318 0.00613 D22 -3.14021 -0.00018 -0.00072 -0.01070 -0.01150 3.13148 D23 0.00719 -0.00039 0.00040 -0.00285 -0.00255 0.00464 D24 -3.14003 -0.00035 -0.00082 -0.01868 -0.01971 3.12344 D25 -3.13941 -0.00009 0.00086 0.00495 0.00581 -3.13360 D26 -0.00344 -0.00004 -0.00036 -0.01088 -0.01135 -0.01480 D27 -3.13495 -0.00082 -0.00178 -0.03145 -0.03320 3.11503 D28 -0.01704 0.00035 0.00070 0.00121 0.00190 -0.01514 D29 0.02282 -0.00119 -0.00251 -0.03227 -0.03471 -0.01189 D30 3.14073 -0.00001 -0.00003 0.00039 0.00040 3.14113 D31 3.13257 0.00016 0.00028 0.00710 0.00740 3.13998 D32 0.01607 -0.00015 0.00010 0.00005 0.00020 0.01627 D33 -0.02173 0.00044 0.00085 0.00774 0.00859 -0.01315 D34 -3.13823 0.00013 0.00067 0.00070 0.00139 -3.13685 D35 -0.01413 0.00139 0.00307 0.04246 0.04556 0.03143 D36 -3.13419 0.00033 0.00081 0.01279 0.01363 -3.12056 D37 -3.04901 -0.00067 -0.00146 -0.03255 -0.03407 -3.08309 D38 -0.00037 -0.00110 -0.00253 -0.03777 -0.04035 -0.04072 D39 3.05616 -0.00005 -0.00021 0.01190 0.01167 3.06782 D40 -0.10998 0.00026 -0.00004 0.01882 0.01873 -0.09125 D41 0.01477 0.00036 0.00096 0.01756 0.01848 0.03326 D42 3.13182 0.00067 0.00113 0.02448 0.02555 -3.12582 D43 -0.02787 0.00032 -0.00014 0.00661 0.00640 -0.02146 D44 -3.13990 -0.00005 -0.00034 -0.00171 -0.00209 3.14119 D45 0.02920 -0.00053 0.00029 -0.01139 -0.01107 0.01813 D46 3.12851 0.00089 0.00137 -0.05457 -0.05375 3.07477 D47 -0.02179 0.00063 -0.00048 0.01050 0.01010 -0.01169 D48 3.12544 0.00058 0.00074 0.02634 0.02714 -3.13060 D49 -3.12520 -0.00070 -0.00144 0.04853 0.04673 -3.07847 D50 0.02203 -0.00075 -0.00022 0.06437 0.06377 0.08580 D51 0.28854 -0.00140 -0.00499 -0.18872 -0.19361 0.09493 D52 -2.89141 -0.00009 -0.00404 -0.22753 -0.23167 -3.12307 D53 -3.07041 -0.00090 0.00242 -0.01446 -0.01204 -3.08245 D54 0.08605 -0.00114 0.00204 -0.01496 -0.01292 0.07313 D55 0.04303 -0.00020 -0.00066 -0.03661 -0.03749 0.00553 D56 -3.11149 0.00015 -0.00226 0.05139 0.04935 -3.06214 D57 -3.11250 0.00000 -0.00030 -0.03633 -0.03685 3.13383 D58 0.01616 0.00036 -0.00191 0.05167 0.04999 0.06615 D59 2.13520 0.00048 0.00011 -0.04810 -0.04788 2.08732 D60 0.04108 0.00005 0.00046 -0.04895 -0.04839 -0.00731 D61 -2.05737 -0.00000 0.00056 -0.04954 -0.04888 -2.10625 D62 -0.99398 0.00013 0.00164 -0.13262 -0.13108 -1.12506 D63 -3.08810 -0.00031 0.00199 -0.13347 -0.13159 3.06349 D64 1.09663 -0.00036 0.00209 -0.13406 -0.13208 0.96455 D65 -2.15375 -0.00005 0.00138 -0.15445 -0.15279 -2.30654 D66 2.03502 -0.00002 0.00130 -0.15475 -0.15316 1.88186 D67 -0.06261 -0.00006 0.00172 -0.16189 -0.15987 -0.22248 D68 0.97552 0.00033 -0.00014 -0.07039 -0.07084 0.90468 D69 -1.11890 0.00036 -0.00022 -0.07070 -0.07120 -1.19010 D70 3.06665 0.00031 0.00020 -0.07784 -0.07791 2.98874 Item Value Threshold Converged? Maximum Force 0.008563 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.664634 0.001800 NO RMS Displacement 0.165633 0.001200 NO Predicted change in Energy=-6.853339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.830019 -4.716509 0.765403 2 6 0 7.236671 -5.947538 1.556906 3 8 0 6.184866 -5.058685 -0.429661 4 6 0 4.511944 -0.794712 2.496482 5 6 0 4.806549 -2.188048 2.308394 6 6 0 4.250533 -3.423601 2.726112 7 7 0 4.908618 -4.416222 2.232244 8 7 0 5.932899 -3.881287 1.514367 9 6 0 5.881124 -2.543732 1.521546 10 7 0 6.747938 -1.714875 0.884861 11 6 0 6.479911 -0.457672 1.047483 12 7 0 5.443809 -0.009446 1.801231 13 1 0 7.696430 -4.104511 0.551346 14 1 0 7.944766 -6.535147 0.978889 15 1 0 7.712783 -5.663242 2.487480 16 1 0 6.371462 -6.556900 1.775029 17 1 0 6.746659 -5.628002 -0.937406 18 7 0 7.245114 0.579981 0.570847 19 1 0 3.399282 -3.592122 3.353275 20 1 0 5.325520 0.980053 1.848456 21 8 0 3.630156 -0.276012 3.125695 22 6 0 8.247931 0.299175 -0.175318 23 7 0 9.110628 1.200254 -0.652113 24 1 0 8.439881 -0.716468 -0.473092 25 6 0 8.998222 2.618577 -0.359730 26 6 0 10.163499 0.811715 -1.570592 27 1 0 9.890610 2.957562 0.154567 28 1 0 8.139322 2.787237 0.265602 29 1 0 8.889867 3.182047 -1.280125 30 1 0 11.109849 1.228520 -1.245747 31 1 0 9.954030 1.170973 -2.572837 32 1 0 10.255106 -0.265364 -1.596596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518972 0.000000 3 O 1.400531 2.417189 0.000000 4 C 4.873458 5.904114 5.435297 0.000000 5 C 3.587251 4.539162 4.199675 1.436508 0.000000 6 C 3.488514 4.080970 4.046486 2.651816 1.417827 7 N 2.435893 2.867201 3.021143 3.652740 2.231810 8 N 1.436442 2.443568 2.286700 3.537034 2.183164 9 C 2.488596 3.663967 3.197571 2.425742 1.378533 10 N 3.005131 4.313461 3.636769 2.905803 2.453433 11 C 4.282503 5.565143 4.841315 2.467000 2.717395 12 N 5.015073 6.207656 5.569638 1.402993 2.325859 13 H 1.082141 2.149250 2.039032 4.987913 3.887347 14 H 2.143755 1.086641 2.694662 6.858568 5.523882 15 H 2.154328 1.083270 3.348094 5.826495 4.533790 16 H 2.148642 1.080503 2.672101 6.097632 4.671221 17 H 1.933217 2.561993 0.947385 6.336105 5.111999 18 N 5.316292 6.601582 5.824062 3.614978 4.077702 19 H 4.441990 4.847729 4.921472 3.130115 2.245796 20 H 5.990604 7.192289 6.511118 2.057093 3.243106 21 O 5.960546 6.901758 6.483908 1.201045 2.389092 22 C 5.296463 6.560844 5.746965 4.721515 4.919168 23 N 6.497585 7.712484 6.912590 5.919580 6.226579 24 H 4.486185 5.738702 4.893039 4.924752 4.806591 25 C 7.731139 8.952926 8.176810 6.319429 6.913223 26 C 6.865145 8.002191 7.182816 7.145751 7.262370 27 H 8.284425 9.397380 8.850655 6.963775 7.547446 28 H 7.633496 8.875727 8.115527 5.564624 6.327229 29 H 8.415126 9.702119 8.714929 7.017377 7.641261 30 H 7.596383 8.622771 8.028101 7.850484 8.002278 31 H 7.454243 8.666719 7.590023 7.692737 7.848949 32 H 6.092861 7.165377 6.395665 7.072299 6.973697 6 7 8 9 10 6 C 0.000000 7 N 1.289293 0.000000 8 N 2.123242 1.360387 0.000000 9 C 2.209972 2.226450 1.338576 0.000000 10 N 3.542172 3.534942 2.398731 1.357843 0.000000 11 C 4.072426 4.420716 3.498334 2.221469 1.295701 12 N 3.733065 4.460031 3.913139 2.586905 2.334304 13 H 4.131277 3.270241 2.021702 2.583148 2.592534 14 H 5.136328 3.908829 3.373029 4.525980 4.967521 15 H 4.130389 3.079537 2.700056 3.744242 4.369087 16 H 3.901341 2.632767 2.723819 4.050951 4.937545 17 H 4.950898 3.859208 3.118398 4.038356 4.316622 18 N 5.444387 5.760338 4.745003 3.538626 2.368998 19 H 1.070682 2.052789 3.143948 3.257897 4.564058 20 H 4.617147 5.425945 4.910515 3.582265 3.196001 21 O 3.232933 4.424258 4.571325 3.575291 4.100272 22 C 6.185188 6.259580 5.068597 4.069796 2.725868 23 N 7.510856 7.584273 6.372885 5.401103 4.054943 24 H 5.925716 5.785917 4.500115 3.723534 2.388205 25 C 8.280754 8.539999 7.426755 6.317035 5.039007 26 C 8.447646 8.331065 7.031302 6.257720 4.907031 27 H 8.896210 9.138362 8.017630 6.943258 5.678149 28 H 7.729896 8.136027 7.134208 5.924194 4.752729 29 H 9.011545 9.269345 8.151290 7.048860 5.766703 30 H 9.190653 9.078260 7.780050 7.016221 5.677088 31 H 9.039848 8.930942 7.641994 6.866699 5.528364 32 H 8.044574 7.776540 6.436962 5.834851 4.534197 11 12 13 14 15 11 C 0.000000 12 N 1.357406 0.000000 13 H 3.876275 4.837983 0.000000 14 H 6.251896 7.036748 2.480414 0.000000 15 H 5.539993 6.130628 2.485664 1.757806 0.000000 16 H 6.143425 6.612896 3.044200 1.763405 1.762201 17 H 5.544659 6.384804 2.332267 2.435274 3.558719 18 N 1.374570 2.259639 4.706223 7.161080 6.547521 19 H 4.963036 4.407324 5.155465 5.912743 4.862657 20 H 2.010281 0.997662 5.758168 8.005925 7.088071 21 O 3.531724 2.261548 6.149737 7.899457 6.789508 22 C 2.279025 3.444575 4.497183 6.937728 6.551893 23 N 3.543729 4.574695 5.620392 7.990985 7.675845 24 H 2.494114 3.827385 3.616771 6.017509 5.810700 25 C 4.217280 4.920377 6.908302 9.310872 8.851412 26 C 4.694090 5.858239 5.895619 8.086965 8.024900 27 H 4.908563 5.593628 7.405724 9.725089 9.192588 28 H 3.727521 4.176766 6.911873 9.351656 8.748101 29 H 4.947040 5.617446 7.607398 10.020989 9.686047 30 H 5.434931 6.551385 6.581960 8.674174 8.542449 31 H 5.275292 6.392805 6.533607 8.719873 8.794117 32 H 4.613051 5.895702 5.089159 7.161074 7.230504 16 17 18 19 20 16 H 0.000000 17 H 2.891527 0.000000 18 N 7.290295 6.407990 0.000000 19 H 4.484933 5.810308 6.319713 0.000000 20 H 7.609537 7.310749 2.340339 5.184560 0.000000 21 O 6.984885 7.407103 4.508647 3.331919 2.466434 22 C 7.370941 6.161658 1.281115 7.148606 3.619357 23 N 8.577150 7.231516 2.315278 8.463420 4.541847 24 H 6.591135 5.215913 2.048916 6.951123 4.238752 25 C 9.779900 8.567923 2.845213 9.149170 4.587983 26 C 8.936957 7.317490 3.627179 9.454780 5.926573 27 H 10.273037 9.208080 3.581177 9.760503 5.255459 28 H 9.628945 8.614115 2.400991 8.526307 3.699840 29 H 10.513012 9.073464 3.591943 9.874426 5.228897 30 H 9.601571 8.132921 4.319351 10.190311 6.564624 31 H 9.563407 7.693369 4.191687 10.038456 6.403701 32 H 8.126130 6.442175 3.804270 9.086851 6.141683 21 22 23 24 25 21 O 0.000000 22 C 5.705382 0.000000 23 N 6.818121 1.335486 0.000000 24 H 6.023183 1.075661 2.038572 0.000000 25 C 7.024455 2.444702 1.452502 3.383360 0.000000 26 C 8.119287 2.424641 1.450208 2.551608 2.467551 27 H 7.647018 3.142330 2.085002 3.999633 1.084328 28 H 6.155989 2.529161 2.074644 3.593320 1.075731 29 H 7.683358 3.153352 2.090606 4.006521 1.084604 30 H 8.793119 3.193755 2.085686 3.392448 2.678853 31 H 8.634722 3.069023 2.097943 3.203749 2.811933 32 H 8.135731 2.523388 2.085645 2.181926 3.380342 26 27 28 29 30 26 C 0.000000 27 H 2.766822 0.000000 28 H 3.372178 1.763051 0.000000 29 H 2.706470 1.763582 1.763084 0.000000 30 H 1.083896 2.537126 3.679376 2.957324 0.000000 31 H 1.085099 3.261082 3.736604 2.616861 1.760795 32 H 1.081280 3.686012 4.154840 3.721380 1.756522 31 32 31 H 0.000000 32 H 1.762599 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298328 -2.040245 -0.046606 2 6 0 3.359436 -2.625993 -0.962151 3 8 0 2.501517 -2.414133 1.287713 4 6 0 0.788796 2.592607 0.046101 5 6 0 1.718930 1.499794 -0.018428 6 6 0 3.127891 1.348156 -0.063910 7 7 0 3.457429 0.101861 -0.084627 8 7 0 2.294921 -0.604623 -0.095035 9 6 0 1.234249 0.209326 -0.029844 10 7 0 -0.064968 -0.184494 -0.003780 11 6 0 -0.905454 0.799462 0.061463 12 7 0 -0.525357 2.102439 0.079622 13 1 0 1.312534 -2.350455 -0.367555 14 1 0 3.308114 -3.711013 -0.932355 15 1 0 3.199386 -2.307525 -1.985106 16 1 0 4.343823 -2.313015 -0.645111 17 1 0 2.528762 -3.359213 1.347865 18 7 0 -2.273595 0.671833 0.024852 19 1 0 3.879365 2.110777 -0.071558 20 1 0 -1.257801 2.777012 0.141327 21 8 0 0.996680 3.775157 0.075594 22 6 0 -2.771339 -0.508636 0.025303 23 7 0 -4.075549 -0.778655 -0.072916 24 1 0 -2.134339 -1.370070 0.121262 25 6 0 -5.080286 0.262630 -0.199377 26 6 0 -4.565632 -2.139380 0.033617 27 1 0 -5.620748 0.137789 -1.131086 28 1 0 -4.599983 1.225144 -0.190849 29 1 0 -5.784252 0.204081 0.623648 30 1 0 -5.256809 -2.347707 -0.774903 31 1 0 -5.081124 -2.291770 0.976212 32 1 0 -3.742185 -2.837080 -0.032072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5895042 0.2554373 0.1846269 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1322.2254011928 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000291 -0.001507 -0.003295 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.259713054 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219348 -0.000457534 -0.001260863 2 6 0.000044337 -0.000369312 0.000431191 3 8 0.000251725 0.000376742 -0.000368445 4 6 -0.003249864 0.001865910 0.000954388 5 6 -0.000010038 0.002804006 0.000836692 6 6 -0.001338305 -0.000150082 -0.002696711 7 7 0.002682837 -0.001260911 0.003190717 8 7 -0.000721957 0.000404545 -0.000567819 9 6 0.001301348 0.001531160 -0.001952655 10 7 -0.000579025 0.002141792 -0.002072150 11 6 0.008333197 -0.000439267 0.007721293 12 7 -0.004732695 0.000120373 -0.001351840 13 1 -0.000442500 0.000715728 0.000538351 14 1 0.000101449 0.000124129 -0.000180259 15 1 0.000135839 -0.000023697 0.000294037 16 1 -0.000138709 0.000060204 0.000060318 17 1 -0.000089754 -0.000407263 -0.000134774 18 7 -0.001069502 0.003480107 -0.000824972 19 1 -0.000149777 0.000240356 -0.000346620 20 1 -0.000354502 -0.000522824 0.001577665 21 8 0.004842276 -0.002640797 -0.002945820 22 6 0.001293348 0.000154589 -0.004773967 23 7 -0.005371478 -0.004066526 0.002532593 24 1 0.002565178 -0.001656680 -0.000530033 25 6 -0.000788196 -0.002254160 0.000594347 26 6 -0.001243917 -0.000528358 0.001961772 27 1 0.000247804 0.000548927 -0.000164321 28 1 -0.000484546 0.000099893 0.000388597 29 1 -0.000010236 -0.000162093 -0.000293706 30 1 -0.000019888 -0.000131739 0.000156157 31 1 0.000199269 0.000173169 -0.000237650 32 1 0.000015629 0.000229614 -0.000535514 ------------------------------------------------------------------- Cartesian Forces: Max 0.008333197 RMS 0.001999029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010497745 RMS 0.001807197 Search for a local minimum. Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 25 24 DE= 7.94D-04 DEPred=-6.85D-04 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.24D-01 DXMaxT set to 1.45D+00 ITU= -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00230 0.00586 0.00740 0.00946 Eigenvalues --- 0.01130 0.01239 0.01286 0.01317 0.01529 Eigenvalues --- 0.01775 0.01966 0.02095 0.02152 0.02459 Eigenvalues --- 0.02656 0.03760 0.05152 0.05261 0.05409 Eigenvalues --- 0.05515 0.05641 0.06278 0.06418 0.07360 Eigenvalues --- 0.07432 0.07522 0.07558 0.08416 0.09772 Eigenvalues --- 0.15455 0.15804 0.15846 0.15985 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16019 0.16064 Eigenvalues --- 0.16165 0.16318 0.17454 0.18056 0.19976 Eigenvalues --- 0.22583 0.23581 0.23739 0.24657 0.24836 Eigenvalues --- 0.24872 0.25001 0.25011 0.26167 0.26421 Eigenvalues --- 0.27543 0.28204 0.32023 0.33412 0.33497 Eigenvalues --- 0.33646 0.33674 0.33886 0.33938 0.33982 Eigenvalues --- 0.34057 0.34142 0.34175 0.34380 0.35270 Eigenvalues --- 0.36799 0.37069 0.37689 0.38488 0.40031 Eigenvalues --- 0.41398 0.42893 0.44171 0.46120 0.47004 Eigenvalues --- 0.48021 0.48232 0.50729 0.53101 0.54485 Eigenvalues --- 0.58361 0.69338 0.71461 0.81906 1.56573 RFO step: Lambda=-8.81535077D-04 EMin= 1.08925034D-03 Quartic linear search produced a step of -0.71637. Iteration 1 RMS(Cart)= 0.10164096 RMS(Int)= 0.01516263 Iteration 2 RMS(Cart)= 0.02135844 RMS(Int)= 0.00076211 Iteration 3 RMS(Cart)= 0.00073480 RMS(Int)= 0.00038429 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00038429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87044 0.00052 0.00027 0.00072 0.00099 2.87143 R2 2.64662 0.00036 0.00064 -0.00009 0.00055 2.64717 R3 2.71448 -0.00054 -0.00030 0.00000 -0.00030 2.71418 R4 2.04495 -0.00006 -0.00018 0.00120 0.00102 2.04597 R5 2.05345 0.00009 0.00020 0.00028 0.00048 2.05394 R6 2.04708 0.00031 0.00048 -0.00013 0.00035 2.04743 R7 2.04185 0.00009 0.00001 0.00027 0.00029 2.04214 R8 1.79030 0.00026 0.00017 0.00238 0.00254 1.79284 R9 2.71461 -0.00185 0.00072 -0.00681 -0.00620 2.70840 R10 2.65127 -0.00244 -0.00057 0.00191 0.00140 2.65267 R11 2.26965 -0.00624 -0.00370 -0.00071 -0.00441 2.26523 R12 2.67931 0.00039 0.00146 -0.00153 -0.00012 2.67919 R13 2.60505 0.00001 -0.00160 0.00542 0.00364 2.60869 R14 2.43641 0.00039 0.00073 -0.00180 -0.00108 2.43533 R15 2.02330 -0.00012 -0.00014 0.00021 0.00007 2.02337 R16 2.57076 -0.00033 -0.00023 0.00310 0.00291 2.57367 R17 2.52954 0.00008 0.00038 0.00033 0.00075 2.53029 R18 2.56595 -0.00253 -0.00057 -0.00818 -0.00880 2.55715 R19 2.44852 -0.00322 -0.00072 0.00607 0.00546 2.45398 R20 2.56513 0.00213 0.00223 0.00095 0.00333 2.56846 R21 2.59756 -0.00510 -0.00727 -0.00920 -0.01646 2.58110 R22 1.88531 -0.00040 -0.00076 0.00169 0.00093 1.88624 R23 2.42096 -0.00063 0.00520 -0.00203 0.00317 2.42412 R24 2.52370 -0.01050 -0.02038 0.01032 -0.01006 2.51364 R25 2.03270 0.00217 0.00167 0.00192 0.00359 2.03629 R26 2.74483 -0.00154 -0.00564 0.00912 0.00348 2.74831 R27 2.74050 -0.00154 -0.00470 0.00663 0.00193 2.74243 R28 2.04908 0.00030 0.00035 -0.00149 -0.00114 2.04794 R29 2.03284 0.00063 0.00159 -0.00125 0.00034 2.03318 R30 2.04960 0.00017 0.00034 -0.00066 -0.00032 2.04928 R31 2.04827 -0.00002 0.00112 -0.00050 0.00062 2.04889 R32 2.05054 0.00024 -0.00048 -0.00155 -0.00202 2.04852 R33 2.04332 -0.00021 -0.00024 -0.00056 -0.00080 2.04252 A1 1.94975 0.00001 0.00130 0.00005 0.00135 1.95111 A2 1.94630 -0.00018 -0.00037 -0.00080 -0.00117 1.94512 A3 1.92524 0.00032 0.00097 -0.00198 -0.00101 1.92422 A4 1.87473 0.00041 0.00210 0.00030 0.00240 1.87713 A5 1.91580 0.00000 0.00050 -0.00021 0.00030 1.91610 A6 1.84870 -0.00060 -0.00478 0.00284 -0.00195 1.84675 A7 1.91296 -0.00031 -0.00070 -0.00190 -0.00260 1.91036 A8 1.93114 0.00022 0.00057 0.00005 0.00061 1.93176 A9 1.92610 -0.00011 -0.00021 0.00200 0.00179 1.92789 A10 1.88858 0.00004 0.00014 -0.00031 -0.00017 1.88841 A11 1.90097 0.00021 0.00012 0.00095 0.00107 1.90204 A12 1.90343 -0.00004 0.00010 -0.00082 -0.00073 1.90270 A13 1.90813 0.00032 0.00013 0.00352 0.00365 1.91178 A14 1.91961 0.00001 0.00050 -0.00013 0.00050 1.92011 A15 2.26277 0.00005 -0.00020 0.00402 0.00377 2.26654 A16 2.10080 -0.00006 -0.00030 -0.00391 -0.00426 2.09653 A17 2.38365 -0.00003 0.00047 -0.00191 -0.00145 2.38220 A18 2.07700 0.00051 0.00087 -0.00033 0.00042 2.07742 A19 1.82245 -0.00048 -0.00135 0.00237 0.00111 1.82357 A20 1.93681 0.00066 0.00250 -0.00266 0.00003 1.93684 A21 2.24149 -0.00055 -0.00064 -0.00038 -0.00096 2.24053 A22 2.10483 -0.00010 -0.00199 0.00290 0.00098 2.10582 A23 1.85846 -0.00081 -0.00328 0.00367 0.00064 1.85909 A24 2.11384 -0.00026 -0.00099 0.00230 0.00105 2.11489 A25 2.22429 -0.00045 -0.00115 -0.00349 -0.00488 2.21941 A26 1.94010 0.00073 0.00258 -0.00234 0.00027 1.94037 A27 1.86610 -0.00004 -0.00006 -0.00186 -0.00178 1.86432 A28 2.22403 0.00009 -0.00055 0.00408 0.00346 2.22749 A29 2.19290 -0.00004 0.00050 -0.00224 -0.00181 2.19110 A30 1.98382 -0.00063 0.00012 -0.00307 -0.00256 1.98125 A31 2.15075 0.00142 0.00108 -0.00003 0.00040 2.15115 A32 2.18192 -0.00611 -0.01629 0.01235 -0.00526 2.17666 A33 1.94786 0.00500 0.01663 -0.00789 0.00742 1.95528 A34 2.21096 -0.00138 -0.00216 -0.00003 -0.00206 2.20891 A35 2.04083 -0.00053 -0.00440 -0.00024 -0.00508 2.03575 A36 2.03118 0.00191 0.00669 0.00089 0.00713 2.03831 A37 2.06264 -0.00985 -0.01780 -0.01716 -0.03496 2.02768 A38 2.17208 -0.00536 -0.01787 0.01466 -0.00323 2.16885 A39 2.10351 0.00454 0.01702 -0.02346 -0.00646 2.09706 A40 2.00751 0.00083 0.00084 0.00866 0.00947 2.01699 A41 2.13766 -0.00221 -0.00812 0.01177 0.00119 2.13884 A42 2.11103 0.00061 0.00288 -0.00322 -0.00273 2.10829 A43 2.03229 0.00160 0.00677 -0.00313 0.00123 2.03352 A44 1.91458 0.00070 -0.00103 -0.00111 -0.00214 1.91244 A45 1.90911 0.00004 0.00000 -0.00053 -0.00053 1.90859 A46 1.92219 -0.00062 0.00301 -0.00507 -0.00206 1.92013 A47 1.90961 -0.00007 0.00022 0.00287 0.00309 1.91270 A48 1.89895 -0.00018 -0.00042 0.00091 0.00049 1.89945 A49 1.90930 0.00014 -0.00180 0.00299 0.00119 1.91049 A50 1.91882 -0.00023 0.00491 -0.00093 0.00398 1.92280 A51 1.93492 0.00015 -0.00325 -0.00730 -0.01057 1.92435 A52 1.92156 0.00056 0.00229 -0.00311 -0.00083 1.92073 A53 1.89446 -0.00006 -0.00109 0.00398 0.00289 1.89736 A54 1.89261 -0.00009 0.00043 0.00688 0.00731 1.89992 A55 1.90069 -0.00034 -0.00336 0.00090 -0.00250 1.89818 D1 1.08329 -0.00006 -0.00262 0.00669 0.00407 1.08736 D2 -3.11854 -0.00007 -0.00254 0.00515 0.00260 -3.11594 D3 -1.01024 -0.00005 -0.00219 0.00547 0.00328 -1.00695 D4 -3.10177 0.00035 0.00071 0.00655 0.00726 -3.09451 D5 -1.02042 0.00034 0.00078 0.00501 0.00579 -1.01463 D6 1.08789 0.00036 0.00114 0.00533 0.00647 1.09436 D7 -1.05263 -0.00030 -0.00484 0.00832 0.00348 -1.04915 D8 1.02873 -0.00031 -0.00477 0.00677 0.00201 1.03074 D9 3.13703 -0.00029 -0.00441 0.00710 0.00269 3.13972 D10 -0.97916 0.00005 -0.01947 0.05359 0.03412 -0.94504 D11 -3.11873 -0.00001 -0.02124 0.05436 0.03311 -3.08562 D12 1.16215 0.00047 -0.01699 0.05095 0.03396 1.19611 D13 -0.75219 0.00012 0.00847 0.02868 0.03716 -0.71503 D14 2.50603 -0.00018 0.00297 0.07025 0.07321 2.57924 D15 1.38952 0.00030 0.01126 0.02845 0.03971 1.42924 D16 -1.63545 0.00000 0.00576 0.07002 0.07577 -1.55968 D17 -2.84705 0.00020 0.01046 0.02977 0.04024 -2.80681 D18 0.41117 -0.00010 0.00496 0.07134 0.07629 0.48745 D19 -3.13170 0.00016 0.00274 -0.01105 -0.00835 -3.14006 D20 -0.00636 -0.00019 0.00153 0.00226 0.00375 -0.00260 D21 0.00613 0.00025 0.00944 -0.01641 -0.00699 -0.00086 D22 3.13148 -0.00011 0.00824 -0.00310 0.00511 3.13659 D23 0.00464 -0.00034 0.00182 -0.01084 -0.00900 -0.00436 D24 3.12344 -0.00017 0.01412 0.02275 0.03680 -3.12294 D25 -3.13360 -0.00041 -0.00416 -0.00608 -0.01023 3.13936 D26 -0.01480 -0.00024 0.00813 0.02751 0.03558 0.02078 D27 3.11503 0.00071 0.02379 0.00068 0.02443 3.13946 D28 -0.01514 -0.00018 -0.00136 0.01470 0.01333 -0.00180 D29 -0.01189 0.00103 0.02486 -0.01132 0.01350 0.00161 D30 3.14113 0.00014 -0.00028 0.00269 0.00240 -3.13966 D31 3.13998 0.00012 -0.00530 -0.01046 -0.01579 3.12419 D32 0.01627 -0.00000 -0.00015 -0.00933 -0.00947 0.00681 D33 -0.01315 -0.00014 -0.00615 -0.00104 -0.00720 -0.02035 D34 -3.13685 -0.00025 -0.00099 0.00009 -0.00088 -3.13773 D35 0.03143 -0.00148 -0.03264 0.01869 -0.01395 0.01747 D36 -3.12056 -0.00067 -0.00976 0.00591 -0.00386 -3.12442 D37 -3.08309 0.00121 0.02441 0.01584 0.04038 -3.04271 D38 -0.04072 0.00140 0.02891 -0.01967 0.00926 -0.03146 D39 3.06782 -0.00051 -0.00836 -0.02548 -0.03378 3.03405 D40 -0.09125 -0.00039 -0.01342 -0.02650 -0.03986 -0.13111 D41 0.03326 -0.00073 -0.01324 0.01240 -0.00080 0.03245 D42 -3.12582 -0.00062 -0.01830 0.01138 -0.00688 -3.13270 D43 -0.02146 0.00071 -0.00459 0.02281 0.01820 -0.00326 D44 3.14119 0.00058 0.00150 0.02412 0.02562 -3.11637 D45 0.01813 -0.00121 0.00793 -0.03020 -0.02227 -0.00415 D46 3.07477 0.00405 0.03850 0.04015 0.07864 -3.12978 D47 -0.01169 0.00114 -0.00724 0.02736 0.02013 0.00844 D48 -3.13060 0.00100 -0.01944 -0.00605 -0.02559 3.12699 D49 -3.07847 -0.00302 -0.03348 -0.03544 -0.06884 3.13587 D50 0.08580 -0.00317 -0.04568 -0.06885 -0.11456 -0.02876 D51 0.09493 -0.00170 0.13870 -0.10026 0.03841 0.13334 D52 -3.12307 0.00295 0.16596 -0.03677 0.12922 -2.99385 D53 -3.08245 -0.00056 0.00863 -0.03463 -0.02597 -3.10842 D54 0.07313 -0.00165 0.00925 -0.02200 -0.01278 0.06034 D55 0.00553 -0.00074 0.02686 0.01818 0.04515 0.05068 D56 -3.06214 -0.00084 -0.03535 -0.07242 -0.10783 3.11321 D57 3.13383 0.00032 0.02640 0.00594 0.03240 -3.11696 D58 0.06615 0.00022 -0.03581 -0.08467 -0.12058 -0.05443 D59 2.08732 0.00027 0.03430 0.03152 0.06565 2.15297 D60 -0.00731 -0.00009 0.03467 0.02900 0.06350 0.05619 D61 -2.10625 0.00010 0.03502 0.02880 0.06364 -2.04261 D62 -1.12506 0.00034 0.09390 0.11825 0.21232 -0.91274 D63 3.06349 -0.00002 0.09427 0.11573 0.21017 -3.00952 D64 0.96455 0.00017 0.09462 0.11553 0.21032 1.17487 D65 -2.30654 0.00014 0.10946 0.20277 0.31194 -1.99460 D66 1.88186 0.00027 0.10972 0.20307 0.31252 2.19438 D67 -0.22248 0.00024 0.11453 0.20874 0.32296 0.10048 D68 0.90468 0.00020 0.05075 0.11680 0.16784 1.07252 D69 -1.19010 0.00033 0.05101 0.11711 0.16842 -1.02168 D70 2.98874 0.00029 0.05582 0.12277 0.17886 -3.11558 Item Value Threshold Converged? Maximum Force 0.010498 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.555566 0.001800 NO RMS Displacement 0.110505 0.001200 NO Predicted change in Energy=-6.819839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.902624 -4.670195 0.800874 2 6 0 7.235753 -5.949811 1.549524 3 8 0 6.327206 -4.933676 -0.448836 4 6 0 4.478781 -0.796204 2.481061 5 6 0 4.790921 -2.181101 2.284175 6 6 0 4.225220 -3.425978 2.658775 7 7 0 4.926205 -4.406857 2.203476 8 7 0 5.979403 -3.854759 1.539541 9 6 0 5.910533 -2.517600 1.550073 10 7 0 6.799978 -1.679563 0.968958 11 6 0 6.522406 -0.423755 1.148508 12 7 0 5.440032 0.007604 1.848321 13 1 0 7.793006 -4.067310 0.674574 14 1 0 7.970867 -6.518189 0.985699 15 1 0 7.655464 -5.725466 2.522860 16 1 0 6.348822 -6.553438 1.679144 17 1 0 6.893199 -5.512986 -0.942942 18 7 0 7.258107 0.614217 0.651593 19 1 0 3.342471 -3.607890 3.236792 20 1 0 5.326350 0.995256 1.937387 21 8 0 3.566687 -0.290684 3.072197 22 6 0 8.200322 0.302040 -0.161013 23 7 0 9.036298 1.178577 -0.710700 24 1 0 8.339786 -0.723882 -0.459621 25 6 0 9.003019 2.597268 -0.392387 26 6 0 10.099382 0.737792 -1.594800 27 1 0 9.975295 2.911204 -0.031027 28 1 0 8.261436 2.775104 0.366568 29 1 0 8.757238 3.170973 -1.279207 30 1 0 11.065818 0.934527 -1.144419 31 1 0 10.043065 1.263916 -2.540918 32 1 0 10.010306 -0.323133 -1.781230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519496 0.000000 3 O 1.400822 2.418973 0.000000 4 C 4.868866 5.918474 5.396263 0.000000 5 C 3.585396 4.551933 4.172073 1.433226 0.000000 6 C 3.488319 4.082093 4.043358 2.647941 1.417766 7 N 2.437801 2.853485 3.045506 3.648843 2.231323 8 N 1.436281 2.442900 2.288815 3.534556 2.183598 9 C 2.485802 3.679169 3.163333 2.424842 1.380460 10 N 2.997110 4.331509 3.580908 2.907703 2.453090 11 C 4.277578 5.586320 4.788423 2.467959 2.715888 12 N 5.011799 6.229341 5.520892 1.403735 2.324166 13 H 1.082683 2.149390 2.039904 4.994760 3.893728 14 H 2.142518 1.086896 2.696330 6.868179 5.532489 15 H 2.155366 1.083454 3.349953 5.864358 4.563453 16 H 2.150502 1.080655 2.674397 6.106216 4.680860 17 H 1.936821 2.553536 0.948730 6.308823 5.092673 18 N 5.298459 6.625197 5.732070 3.613986 4.070152 19 H 4.442621 4.846557 4.924450 3.125365 2.245264 20 H 5.989461 7.213197 6.469003 2.055063 3.239783 21 O 5.955461 6.914211 6.447908 1.198711 2.386086 22 C 5.228037 6.553012 5.568135 4.694312 4.875341 23 N 6.406681 7.691846 6.690843 5.904072 6.187079 24 H 4.384937 5.706652 4.666150 4.853886 4.716604 25 C 7.658430 8.941298 7.992388 6.343586 6.909311 26 C 6.723454 7.925350 6.907104 7.110341 7.193480 27 H 8.222590 9.408550 8.661712 7.089932 7.626892 28 H 7.580730 8.864285 7.989456 5.615496 6.347099 29 H 8.321673 9.669815 8.501758 6.941419 7.554738 30 H 7.247707 8.325913 7.574568 7.715477 7.799791 31 H 7.499574 8.755030 7.522935 7.773392 7.920523 32 H 5.934804 7.102927 6.049595 6.999193 6.871794 6 7 8 9 10 6 C 0.000000 7 N 1.288720 0.000000 8 N 2.124546 1.361928 0.000000 9 C 2.212386 2.228257 1.338973 0.000000 10 N 3.540456 3.531740 2.393822 1.353186 0.000000 11 C 4.070788 4.418814 3.495647 2.218069 1.298591 12 N 3.731232 4.458432 3.912047 2.585919 2.338646 13 H 4.132488 3.266708 2.020520 2.590716 2.602711 14 H 5.137200 3.900086 3.371428 4.535219 4.978309 15 H 4.131911 3.047884 2.697340 3.779088 4.417669 16 H 3.905172 2.628037 2.727422 4.061619 4.945965 17 H 4.944298 3.872020 3.122093 4.019091 4.284762 18 N 5.436024 5.749546 4.732365 3.525833 2.360514 19 H 1.070720 2.052876 3.145634 3.260168 4.562441 20 H 4.613047 5.423443 4.909929 3.582099 3.203762 21 O 3.230272 4.421068 4.568683 3.573462 4.099606 22 C 6.136022 6.203576 5.010324 4.015136 2.676667 23 N 7.463362 7.522125 6.304178 5.342586 3.998918 24 H 5.827124 5.684094 4.401187 3.627336 2.307634 25 C 8.271424 8.509799 7.382632 6.284783 4.999793 26 C 8.362754 8.225331 6.920249 6.167192 4.827269 27 H 8.969854 9.167352 8.013245 6.963769 5.670781 28 H 7.745881 8.128872 7.109052 5.911019 4.726816 29 H 8.920014 9.177657 8.063660 6.961926 5.693225 30 H 8.959468 8.799638 7.484151 6.764202 5.431134 31 H 9.103803 8.991618 7.704825 6.936417 5.612567 32 H 7.925183 7.642170 6.304608 5.720263 4.439554 11 12 13 14 15 11 C 0.000000 12 N 1.359170 0.000000 13 H 3.887741 4.849649 0.000000 14 H 6.266312 7.052320 2.476942 0.000000 15 H 5.592924 6.183141 2.486877 1.758053 0.000000 16 H 6.155057 6.625843 3.045597 1.764409 1.762019 17 H 5.514700 6.354507 2.348614 2.427233 3.554994 18 N 1.365857 2.259542 4.712042 7.175713 6.622017 19 H 4.961011 4.404476 5.155898 5.912639 4.857544 20 H 2.016550 0.998155 5.771366 8.021909 7.136922 21 O 3.529102 2.257492 6.154127 7.907724 6.823249 22 C 2.248783 3.426852 4.467140 6.919763 6.620489 23 N 3.513371 4.566497 5.566336 7.953183 7.747801 24 H 2.445205 3.777597 3.572657 5.983230 5.863389 25 C 4.201711 4.941863 6.857050 9.276638 8.920901 26 C 4.655071 5.839332 5.792964 7.989919 8.043728 27 H 4.943248 5.703635 7.345742 9.693550 9.300324 28 H 3.724024 4.220778 6.865342 9.318425 8.790704 29 H 4.879584 5.549071 7.559084 9.981384 9.737363 30 H 5.267355 6.439343 6.248073 8.346203 8.332764 31 H 5.371697 6.483182 6.619979 8.791597 8.955107 32 H 4.556198 5.845548 4.996624 7.084767 7.297648 16 17 18 19 20 16 H 0.000000 17 H 2.873016 0.000000 18 N 7.297804 6.341791 0.000000 19 H 4.487835 5.805793 6.312023 0.000000 20 H 7.622002 7.287559 2.351625 5.178145 0.000000 21 O 6.993066 7.379665 4.506079 3.328847 2.457203 22 C 7.335654 6.011199 1.282790 7.101503 3.625402 23 N 8.527482 7.030208 2.310046 8.420964 4.561764 24 H 6.520888 5.026105 2.048252 6.852308 4.216857 25 C 9.750458 8.398254 2.840265 9.149685 4.638123 26 C 8.828785 7.055264 3.624141 9.374704 5.943439 27 H 10.278884 9.016534 3.622877 9.857565 5.399834 28 H 9.612630 8.501724 2.399446 8.554356 3.774925 29 H 10.445883 8.888130 3.537285 9.780947 5.181815 30 H 9.289359 7.682563 4.222194 9.973898 6.514806 31 H 9.621194 7.642092 4.286050 10.100217 6.509592 32 H 8.012326 6.111764 3.791023 8.968288 6.124190 21 22 23 24 25 21 O 0.000000 22 C 5.681156 0.000000 23 N 6.810704 1.330162 0.000000 24 H 5.953476 1.077560 2.041451 0.000000 25 C 7.063803 2.442525 1.454343 3.387394 0.000000 26 C 8.094117 2.419102 1.451231 2.553683 2.470923 27 H 7.807198 3.158348 2.084627 4.009044 1.083725 28 H 6.225765 2.529450 2.076010 3.596058 1.075911 29 H 7.606550 3.129103 2.090626 4.001985 1.084433 30 H 8.690107 3.094866 2.089646 3.263513 2.754160 31 H 8.710184 3.159882 2.090588 3.344293 2.734174 32 H 8.067034 2.508384 2.085631 2.167461 3.387071 26 27 28 29 30 26 C 0.000000 27 H 2.680392 0.000000 28 H 3.372781 1.764630 0.000000 29 H 2.796663 1.763263 1.763833 0.000000 30 H 1.084226 2.517167 3.679043 3.217048 0.000000 31 H 1.084028 3.002949 3.729794 2.623382 1.762024 32 H 1.080857 3.677686 4.155798 3.745796 1.761063 31 32 31 H 0.000000 32 H 1.759807 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241165 -2.055603 -0.081894 2 6 0 3.366315 -2.653732 -0.909631 3 8 0 2.319870 -2.445371 1.261307 4 6 0 0.819559 2.598714 0.067188 5 6 0 1.728197 1.491617 0.013813 6 6 0 3.134888 1.314802 0.018089 7 7 0 3.442906 0.065120 -0.046870 8 7 0 2.268064 -0.620043 -0.118609 9 6 0 1.219421 0.210389 -0.058781 10 7 0 -0.081247 -0.161165 -0.095137 11 6 0 -0.907491 0.839680 -0.050780 12 7 0 -0.504974 2.135390 0.029585 13 1 0 1.281022 -2.343227 -0.491283 14 1 0 3.287257 -3.737691 -0.898385 15 1 0 3.303199 -2.320521 -1.938640 16 1 0 4.326494 -2.367161 -0.504972 17 1 0 2.354204 -3.391929 1.315508 18 7 0 -2.268550 0.725706 -0.060550 19 1 0 3.898760 2.063522 0.066655 20 1 0 -1.222420 2.829180 0.045044 21 8 0 1.043947 3.774181 0.136718 22 6 0 -2.737480 -0.464455 0.035211 23 7 0 -4.033255 -0.763499 0.005722 24 1 0 -2.070558 -1.299516 0.173138 25 6 0 -5.063642 0.241529 -0.202454 26 6 0 -4.479650 -2.142065 0.085457 27 1 0 -5.667773 -0.030105 -1.060183 28 1 0 -4.600076 1.196866 -0.375723 29 1 0 -5.703538 0.303485 0.670867 30 1 0 -4.956457 -2.434910 -0.843220 31 1 0 -5.191811 -2.259792 0.894212 32 1 0 -3.637148 -2.794498 0.266492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5859248 0.2609880 0.1868386 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.6208241702 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 0.000533 0.000082 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000669 0.002177 0.003341 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.260529848 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161088 -0.000446404 0.000119188 2 6 0.000277088 -0.000225030 0.000119190 3 8 0.000595027 -0.000396449 -0.001022133 4 6 0.000216329 0.002821264 -0.000226905 5 6 0.000557841 0.000893998 -0.000897550 6 6 0.000509408 0.000104501 -0.001069411 7 7 0.001161679 -0.001732661 0.000384108 8 7 -0.001457580 -0.000128250 -0.000450926 9 6 -0.000820981 -0.001022694 0.002115120 10 7 0.000611953 0.004855986 0.001142995 11 6 -0.006716580 -0.002969386 -0.000767062 12 7 0.000116328 -0.001622848 0.002432326 13 1 -0.000530590 0.000221793 0.000095905 14 1 -0.000015309 0.000060978 -0.000012297 15 1 -0.000007922 -0.000020401 0.000048339 16 1 -0.000012097 0.000197766 -0.000036607 17 1 -0.000730555 0.000627988 0.000969888 18 7 0.004755039 0.003343731 0.000139887 19 1 0.000038668 0.000131859 -0.000131635 20 1 -0.000605285 -0.000916013 -0.000560528 21 8 0.000965599 -0.001199252 -0.000240808 22 6 0.001367056 0.000924051 -0.004480300 23 7 -0.000445111 -0.002737615 0.002723604 24 1 0.002914176 0.000691515 -0.000558843 25 6 -0.001326986 -0.003424711 -0.000605808 26 6 -0.002817657 0.001012752 0.001487461 27 1 0.000400149 0.000424495 0.000292038 28 1 -0.000392298 0.000206959 0.000228866 29 1 0.000189352 0.000238927 -0.000113745 30 1 0.000913175 -0.000087911 -0.000536024 31 1 0.000143110 -0.000076625 -0.000221914 32 1 0.000308058 0.000247687 -0.000366418 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716580 RMS 0.001545340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861713 RMS 0.001174694 Search for a local minimum. Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 DE= -2.25D-05 DEPred=-6.82D-04 R= 3.31D-02 Trust test= 3.31D-02 RLast= 4.64D-01 DXMaxT set to 7.27D-01 ITU= -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00230 0.00605 0.00705 0.00941 Eigenvalues --- 0.01153 0.01241 0.01311 0.01330 0.01529 Eigenvalues --- 0.01792 0.01967 0.02100 0.02171 0.02493 Eigenvalues --- 0.02650 0.03798 0.05175 0.05250 0.05296 Eigenvalues --- 0.05505 0.05653 0.06266 0.06319 0.07453 Eigenvalues --- 0.07488 0.07520 0.07621 0.08435 0.10406 Eigenvalues --- 0.15661 0.15810 0.15880 0.15995 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16028 0.16125 Eigenvalues --- 0.16178 0.16327 0.17354 0.18044 0.19997 Eigenvalues --- 0.22616 0.23588 0.24117 0.24607 0.24718 Eigenvalues --- 0.24937 0.24996 0.25006 0.26319 0.27340 Eigenvalues --- 0.27577 0.28233 0.32303 0.33429 0.33497 Eigenvalues --- 0.33648 0.33679 0.33884 0.33973 0.33983 Eigenvalues --- 0.34057 0.34155 0.34182 0.34517 0.35867 Eigenvalues --- 0.36799 0.37070 0.37690 0.38488 0.40027 Eigenvalues --- 0.41408 0.42629 0.44105 0.46518 0.47005 Eigenvalues --- 0.47845 0.48232 0.50775 0.54252 0.57986 Eigenvalues --- 0.60812 0.69394 0.73020 0.80660 1.56718 RFO step: Lambda=-2.57038517D-04 EMin= 1.97682889D-03 Quartic linear search produced a step of -0.49361. Iteration 1 RMS(Cart)= 0.04169486 RMS(Int)= 0.00125248 Iteration 2 RMS(Cart)= 0.00187850 RMS(Int)= 0.00011694 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00011689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87143 0.00010 -0.00031 0.00001 -0.00030 2.87113 R2 2.64717 0.00006 0.00017 -0.00115 -0.00099 2.64618 R3 2.71418 -0.00053 -0.00006 0.00057 0.00051 2.71469 R4 2.04597 -0.00032 -0.00063 -0.00021 -0.00084 2.04513 R5 2.05394 -0.00004 -0.00010 0.00001 -0.00009 2.05385 R6 2.04743 0.00004 0.00016 -0.00020 -0.00004 2.04739 R7 2.04214 -0.00010 -0.00013 -0.00008 -0.00021 2.04193 R8 1.79284 -0.00132 -0.00114 -0.00090 -0.00205 1.79079 R9 2.70840 0.00021 0.00356 0.00050 0.00405 2.71245 R10 2.65267 -0.00146 -0.00109 0.00099 -0.00009 2.65259 R11 2.26523 -0.00136 -0.00037 0.00184 0.00147 2.26670 R12 2.67919 0.00052 0.00106 -0.00017 0.00091 2.68010 R13 2.60869 -0.00188 -0.00290 0.00051 -0.00241 2.60628 R14 2.43533 0.00061 0.00104 0.00018 0.00123 2.43656 R15 2.02337 -0.00013 -0.00013 -0.00004 -0.00017 2.02320 R16 2.57367 -0.00090 -0.00160 -0.00068 -0.00228 2.57139 R17 2.53029 0.00061 -0.00011 0.00033 0.00021 2.53050 R18 2.55715 0.00107 0.00395 0.00088 0.00483 2.56198 R19 2.45398 -0.00342 -0.00319 -0.00162 -0.00480 2.44918 R20 2.56846 0.00014 -0.00011 -0.00197 -0.00207 2.56639 R21 2.58110 0.00455 0.00312 0.00661 0.00973 2.59083 R22 1.88624 -0.00089 -0.00099 0.00004 -0.00094 1.88530 R23 2.42412 0.00291 0.00202 0.00014 0.00216 2.42628 R24 2.51364 -0.00586 -0.00908 0.00684 -0.00224 2.51140 R25 2.03629 -0.00013 -0.00062 0.00053 -0.00009 2.03620 R26 2.74831 -0.00251 -0.00560 -0.00051 -0.00611 2.74220 R27 2.74243 -0.00162 -0.00419 0.00100 -0.00320 2.73923 R28 2.04794 0.00058 0.00081 -0.00000 0.00081 2.04875 R29 2.03318 0.00047 0.00092 0.00019 0.00111 2.03429 R30 2.04928 0.00018 0.00039 0.00023 0.00062 2.04991 R31 2.04889 0.00058 0.00047 -0.00033 0.00013 2.04902 R32 2.04852 0.00015 0.00067 0.00046 0.00113 2.04965 R33 2.04252 -0.00021 0.00023 0.00010 0.00033 2.04285 A1 1.95111 0.00006 0.00023 0.00160 0.00183 1.95293 A2 1.94512 0.00015 0.00032 0.00032 0.00065 1.94577 A3 1.92422 0.00012 0.00117 -0.00032 0.00085 1.92507 A4 1.87713 -0.00005 0.00026 -0.00102 -0.00076 1.87637 A5 1.91610 -0.00002 0.00020 0.00033 0.00053 1.91662 A6 1.84675 -0.00028 -0.00233 -0.00108 -0.00341 1.84334 A7 1.91036 -0.00003 0.00080 0.00044 0.00124 1.91160 A8 1.93176 0.00009 0.00009 -0.00008 0.00000 1.93176 A9 1.92789 -0.00024 -0.00103 0.00001 -0.00102 1.92688 A10 1.88841 0.00001 0.00018 -0.00037 -0.00019 1.88822 A11 1.90204 0.00013 -0.00045 0.00012 -0.00032 1.90172 A12 1.90270 0.00005 0.00042 -0.00013 0.00029 1.90299 A13 1.91178 -0.00046 -0.00171 -0.00077 -0.00248 1.90931 A14 1.92011 -0.00007 0.00010 -0.00136 -0.00123 1.91888 A15 2.26654 -0.00075 -0.00200 0.00110 -0.00091 2.26563 A16 2.09653 0.00082 0.00190 0.00025 0.00214 2.09867 A17 2.38220 0.00059 0.00104 0.00109 0.00212 2.38431 A18 2.07742 0.00005 0.00039 0.00013 0.00053 2.07795 A19 1.82357 -0.00064 -0.00148 -0.00121 -0.00266 1.82091 A20 1.93684 0.00096 0.00171 0.00128 0.00306 1.93991 A21 2.24053 -0.00059 0.00003 -0.00043 -0.00038 2.24015 A22 2.10582 -0.00037 -0.00185 -0.00085 -0.00269 2.10313 A23 1.85909 -0.00138 -0.00257 -0.00080 -0.00333 1.85577 A24 2.11489 -0.00048 -0.00120 -0.00095 -0.00206 2.11282 A25 2.21941 -0.00021 0.00162 0.00018 0.00188 2.22128 A26 1.94037 0.00070 0.00164 0.00019 0.00192 1.94229 A27 1.86432 0.00037 0.00084 0.00047 0.00130 1.86562 A28 2.22749 -0.00088 -0.00209 -0.00001 -0.00209 2.22541 A29 2.19110 0.00052 0.00124 -0.00037 0.00086 2.19196 A30 1.98125 0.00106 0.00135 -0.00056 0.00084 1.98209 A31 2.15115 -0.00037 0.00055 0.00072 0.00135 2.15250 A32 2.17666 -0.00273 -0.00863 0.00097 -0.00767 2.16899 A33 1.95528 0.00311 0.00779 -0.00157 0.00621 1.96150 A34 2.20891 0.00021 -0.00047 0.00107 0.00058 2.20948 A35 2.03575 -0.00041 -0.00052 0.00103 0.00041 2.03616 A36 2.03831 0.00021 0.00109 -0.00179 -0.00080 2.03751 A37 2.02768 0.00474 0.00499 0.00670 0.01169 2.03937 A38 2.16885 -0.00455 -0.01072 0.00281 -0.00793 2.16092 A39 2.09706 0.00508 0.01492 0.00215 0.01704 2.11410 A40 2.01699 -0.00052 -0.00410 -0.00476 -0.00888 2.00811 A41 2.13884 -0.00273 -0.00618 0.00189 -0.00512 2.13372 A42 2.10829 0.00211 0.00334 0.00102 0.00353 2.11182 A43 2.03352 0.00064 0.00406 0.00083 0.00406 2.03758 A44 1.91244 0.00037 0.00035 0.00026 0.00062 1.91305 A45 1.90859 0.00008 0.00026 0.00091 0.00117 1.90975 A46 1.92013 0.00012 0.00309 0.00014 0.00323 1.92335 A47 1.91270 -0.00018 -0.00138 -0.00133 -0.00271 1.90999 A48 1.89945 -0.00028 -0.00053 0.00031 -0.00022 1.89923 A49 1.91049 -0.00011 -0.00183 -0.00030 -0.00213 1.90836 A50 1.92280 0.00120 0.00142 -0.00069 0.00072 1.92353 A51 1.92435 -0.00007 0.00298 0.00173 0.00471 1.92906 A52 1.92073 0.00045 0.00199 0.00014 0.00213 1.92287 A53 1.89736 -0.00060 -0.00218 -0.00050 -0.00267 1.89469 A54 1.89992 -0.00056 -0.00332 -0.00132 -0.00464 1.89528 A55 1.89818 -0.00044 -0.00108 0.00061 -0.00047 1.89771 D1 1.08736 -0.00002 -0.00381 0.00140 -0.00241 1.08495 D2 -3.11594 0.00003 -0.00304 0.00117 -0.00186 -3.11780 D3 -1.00695 -0.00001 -0.00313 0.00096 -0.00217 -1.00912 D4 -3.09451 0.00007 -0.00310 0.00143 -0.00166 -3.09617 D5 -1.01463 0.00012 -0.00232 0.00120 -0.00111 -1.01574 D6 1.09436 0.00007 -0.00241 0.00099 -0.00142 1.09294 D7 -1.04915 -0.00012 -0.00505 0.00010 -0.00496 -1.05411 D8 1.03074 -0.00007 -0.00428 -0.00013 -0.00441 1.02633 D9 3.13972 -0.00011 -0.00437 -0.00035 -0.00471 3.13501 D10 -0.94504 0.00013 -0.03026 0.02730 -0.00295 -0.94799 D11 -3.08562 -0.00006 -0.03098 0.02657 -0.00441 -3.09002 D12 1.19611 0.00031 -0.02847 0.02823 -0.00024 1.19587 D13 -0.71503 0.00000 -0.01251 -0.00511 -0.01761 -0.73264 D14 2.57924 -0.00020 -0.03409 0.00001 -0.03408 2.54515 D15 1.42924 0.00014 -0.01185 -0.00359 -0.01543 1.41381 D16 -1.55968 -0.00006 -0.03343 0.00153 -0.03191 -1.59159 D17 -2.80681 -0.00005 -0.01266 -0.00424 -0.01689 -2.82370 D18 0.48745 -0.00024 -0.03424 0.00088 -0.03337 0.45409 D19 -3.14006 0.00016 0.00601 -0.00434 0.00169 -3.13836 D20 -0.00260 0.00028 -0.00080 -0.00040 -0.00117 -0.00378 D21 -0.00086 0.00013 0.00996 -0.00798 0.00197 0.00111 D22 3.13659 0.00026 0.00315 -0.00404 -0.00089 3.13570 D23 -0.00436 0.00007 0.00570 -0.00101 0.00467 0.00031 D24 -3.12294 -0.00030 -0.00844 -0.01767 -0.02617 3.13407 D25 3.13936 0.00009 0.00218 0.00222 0.00442 -3.13941 D26 0.02078 -0.00028 -0.01196 -0.01444 -0.02641 -0.00564 D27 3.13946 0.00022 0.00433 -0.00593 -0.00161 3.13785 D28 -0.00180 0.00006 -0.00752 0.00233 -0.00519 -0.00699 D29 0.00161 0.00011 0.01047 -0.00949 0.00097 0.00257 D30 -3.13966 -0.00005 -0.00138 -0.00123 -0.00261 3.14092 D31 3.12419 0.00005 0.00414 0.00296 0.00709 3.13128 D32 0.00681 -0.00019 0.00457 -0.00089 0.00370 0.01051 D33 -0.02035 0.00014 -0.00068 0.00576 0.00507 -0.01528 D34 -3.13773 -0.00010 -0.00025 0.00191 0.00168 -3.13605 D35 0.01747 -0.00030 -0.01560 0.00912 -0.00648 0.01099 D36 -3.12442 -0.00015 -0.00482 0.00159 -0.00323 -3.12765 D37 -3.04271 0.00029 -0.00311 -0.00100 -0.00412 -3.04683 D38 -0.03146 0.00040 0.01535 -0.00535 0.01000 -0.02146 D39 3.03405 -0.00019 0.01091 -0.00538 0.00552 3.03957 D40 -0.13111 0.00002 0.01043 -0.00163 0.00878 -0.12233 D41 0.03245 -0.00030 -0.00873 -0.00061 -0.00932 0.02313 D42 -3.13270 -0.00008 -0.00921 0.00315 -0.00606 -3.13877 D43 -0.00326 -0.00029 -0.01214 0.00340 -0.00877 -0.01203 D44 -3.11637 -0.00056 -0.01161 -0.00114 -0.01275 -3.12913 D45 -0.00415 0.00065 0.01646 -0.00469 0.01177 0.00762 D46 -3.12978 -0.00078 -0.01229 -0.01486 -0.02728 3.12613 D47 0.00844 -0.00060 -0.01492 0.00393 -0.01098 -0.00254 D48 3.12699 -0.00023 -0.00076 0.02065 0.01989 -3.13631 D49 3.13587 0.00063 0.01091 0.01297 0.02381 -3.12351 D50 -0.02876 0.00099 0.02507 0.02969 0.05467 0.02591 D51 0.13334 0.00051 0.07661 -0.05632 0.02031 0.15364 D52 -2.99385 -0.00076 0.05057 -0.06551 -0.01495 -3.00881 D53 -3.10842 -0.00042 0.01876 -0.00349 0.01530 -3.09312 D54 0.06034 -0.00109 0.01269 -0.01227 0.00039 0.06073 D55 0.05068 -0.00039 -0.00378 -0.02109 -0.02484 0.02584 D56 3.11321 0.00015 0.02887 0.03721 0.06608 -3.10390 D57 -3.11696 0.00034 0.00220 -0.01258 -0.01038 -3.12734 D58 -0.05443 0.00088 0.03484 0.04572 0.08054 0.02611 D59 2.15297 0.00019 -0.00877 0.01260 0.00381 2.15678 D60 0.05619 0.00013 -0.00746 0.01351 0.00604 0.06222 D61 -2.04261 0.00015 -0.00729 0.01323 0.00592 -2.03669 D62 -0.91274 -0.00040 -0.04010 -0.04338 -0.08346 -0.99620 D63 -3.00952 -0.00046 -0.03879 -0.04246 -0.08123 -3.09075 D64 1.17487 -0.00044 -0.03862 -0.04274 -0.08135 1.09352 D65 -1.99460 -0.00032 -0.07855 -0.06719 -0.14577 -2.14037 D66 2.19438 -0.00029 -0.07866 -0.06723 -0.14592 2.04846 D67 0.10048 0.00002 -0.08050 -0.06918 -0.14971 -0.04923 D68 1.07252 0.00003 -0.04788 -0.01222 -0.06007 1.01245 D69 -1.02168 0.00007 -0.04799 -0.01226 -0.06022 -1.08190 D70 -3.11558 0.00038 -0.04983 -0.01421 -0.06401 3.10359 Item Value Threshold Converged? Maximum Force 0.005862 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.190495 0.001800 NO RMS Displacement 0.041830 0.001200 NO Predicted change in Energy=-4.053419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.884318 -4.680940 0.795085 2 6 0 7.247665 -5.938997 1.565581 3 8 0 6.290392 -4.977029 -0.437969 4 6 0 4.475322 -0.792276 2.471126 5 6 0 4.786209 -2.180573 2.280694 6 6 0 4.222808 -3.424750 2.662826 7 7 0 4.920042 -4.410013 2.209393 8 7 0 5.964139 -3.859995 1.531968 9 6 0 5.900041 -2.522488 1.542712 10 7 0 6.789041 -1.685210 0.953922 11 6 0 6.509434 -0.430928 1.122274 12 7 0 5.434661 0.005753 1.828352 13 1 0 7.762866 -4.067956 0.641328 14 1 0 7.978340 -6.512375 1.001144 15 1 0 7.683248 -5.687584 2.525207 16 1 0 6.370391 -6.549161 1.725793 17 1 0 6.856861 -5.556711 -0.929008 18 7 0 7.269426 0.601510 0.636330 19 1 0 3.344579 -3.604519 3.248188 20 1 0 5.310428 0.993613 1.891716 21 8 0 3.565599 -0.283375 3.064587 22 6 0 8.220527 0.292398 -0.168867 23 7 0 9.073472 1.174548 -0.679234 24 1 0 8.371385 -0.725625 -0.488086 25 6 0 9.023469 2.584929 -0.341530 26 6 0 10.097219 0.764986 -1.620172 27 1 0 9.982796 2.898505 0.054378 28 1 0 8.259508 2.748812 0.398980 29 1 0 8.800006 3.173852 -1.224675 30 1 0 11.078990 1.031886 -1.245224 31 1 0 9.949675 1.251400 -2.578322 32 1 0 10.063143 -0.305689 -1.765498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519339 0.000000 3 O 1.400300 2.419911 0.000000 4 C 4.871764 5.915626 5.410127 0.000000 5 C 3.586214 4.549274 4.180175 1.435369 0.000000 6 C 3.485699 4.083520 4.037252 2.651497 1.418246 7 N 2.435579 2.858341 3.034451 3.654354 2.234591 8 N 1.436550 2.443525 2.287982 3.536876 2.183705 9 C 2.487301 3.672757 3.178089 2.425986 1.379183 10 N 3.001451 4.321940 3.608613 2.907325 2.452967 11 C 4.279042 5.574973 4.811380 2.467303 2.715272 12 N 5.013406 6.220617 5.540452 1.403688 2.324893 13 H 1.082237 2.149527 2.039480 4.988605 3.887187 14 H 2.143245 1.086848 2.697685 6.866696 5.530955 15 H 2.155213 1.083431 3.350426 5.853013 4.555409 16 H 2.149555 1.080545 2.675792 6.106433 4.679969 17 H 1.933966 2.553790 0.947648 6.319215 5.097852 18 N 5.298848 6.606225 5.764783 3.621620 4.075572 19 H 4.439161 4.849230 4.914199 3.129076 2.245432 20 H 5.990016 7.205576 6.483544 2.054877 3.240613 21 O 5.958449 6.913081 6.459318 1.199488 2.388250 22 C 5.239156 6.541028 5.618248 4.708783 4.889834 23 N 6.422831 7.679537 6.756157 5.910681 6.196664 24 H 4.416154 5.714853 4.733655 4.892921 4.757783 25 C 7.659028 8.913352 8.041282 6.324728 6.894957 26 C 6.768628 7.950621 6.990013 7.125273 7.218027 27 H 8.221753 9.373693 8.712078 7.056544 7.599871 28 H 7.566324 8.823990 8.016640 5.581501 6.316920 29 H 8.333490 9.656050 8.564691 6.934840 7.554340 30 H 7.375265 8.436402 7.725892 7.794053 7.896271 31 H 7.481241 8.727806 7.534242 7.722829 7.877174 32 H 5.983673 7.124406 6.149586 7.029189 6.908900 6 7 8 9 10 6 C 0.000000 7 N 1.289372 0.000000 8 N 2.121441 1.360722 0.000000 9 C 2.209489 2.228814 1.339085 0.000000 10 N 3.540043 3.534674 2.396725 1.355740 0.000000 11 C 4.070004 4.420533 3.496240 2.218727 1.296050 12 N 3.732732 4.461952 3.913080 2.586536 2.336307 13 H 4.127005 3.264579 2.017896 2.582844 2.592977 14 H 5.137960 3.902945 3.372521 4.531206 4.971739 15 H 4.136907 3.060594 2.698508 3.763371 4.391759 16 H 3.905391 2.629322 2.726577 4.058182 4.942578 17 H 4.938092 3.862090 3.119647 4.028823 4.305641 18 N 5.440527 5.754085 4.734022 3.529321 2.358118 19 H 1.070632 2.051829 3.142097 3.257273 4.561987 20 H 4.615134 5.427016 4.910628 3.582236 3.200289 21 O 3.234436 4.426626 4.571009 3.574822 4.100077 22 C 6.149588 6.217877 5.022598 4.029608 2.687143 23 N 7.473410 7.535414 6.316960 5.354978 4.007997 24 H 5.867215 5.723886 4.438437 3.668841 2.346060 25 C 8.257647 8.501443 7.376078 6.276294 4.990485 26 C 8.390868 8.261316 6.957642 6.199002 4.855251 27 H 8.942317 9.148224 8.000637 6.947748 5.658595 28 H 7.715750 8.104221 7.087221 5.887427 4.704336 29 H 8.922161 9.184876 8.069462 6.965379 5.692165 30 H 9.063206 8.915228 7.602959 6.872240 5.533761 31 H 9.062727 8.959410 7.674981 6.901064 5.575844 32 H 7.965432 7.687439 6.348874 5.761065 4.474155 11 12 13 14 15 11 C 0.000000 12 N 1.358077 0.000000 13 H 3.876903 4.839904 0.000000 14 H 6.257504 7.045606 2.480137 0.000000 15 H 5.565833 6.160831 2.485665 1.757876 0.000000 16 H 6.149500 6.622160 3.044902 1.764078 1.762093 17 H 5.531918 6.369198 2.345888 2.428270 3.554102 18 N 1.371006 2.267643 4.695468 7.158422 6.579651 19 H 4.960595 4.406636 5.150898 5.914100 4.866818 20 H 2.014690 0.997656 5.761719 8.015656 7.118286 21 O 3.529946 2.259484 6.149170 7.907625 6.815530 22 C 2.262318 3.439782 4.458538 6.908872 6.580797 23 N 3.520976 4.571106 5.562861 7.944292 7.700002 24 H 2.479307 3.811186 3.580091 5.988219 5.845897 25 C 4.190284 4.923421 6.842222 9.255053 8.857135 26 C 4.671555 5.848778 5.824167 8.020033 8.040342 27 H 4.928465 5.674551 7.335134 9.668448 9.225717 28 H 3.700899 4.188941 6.839131 9.285000 8.719271 29 H 4.873328 5.539257 7.549928 9.972582 9.686785 30 H 5.350300 6.508323 6.368999 8.460265 8.420124 31 H 5.325401 6.430845 6.591194 8.773537 8.906863 32 H 4.580803 5.868185 5.023818 7.108000 7.282777 16 17 18 19 20 16 H 0.000000 17 H 2.875687 0.000000 18 N 7.288847 6.367430 0.000000 19 H 4.488222 5.796218 6.317983 0.000000 20 H 7.618694 7.297581 2.359537 5.181448 0.000000 21 O 6.994233 7.388456 4.516391 3.333550 2.459828 22 C 7.336189 6.053881 1.283933 7.115975 3.634059 23 N 8.529155 7.091234 2.305138 8.431153 4.561033 24 H 6.543608 5.082085 2.059104 6.893225 4.241308 25 C 9.733665 8.445449 2.822556 9.134830 4.615879 26 C 8.864620 7.137330 3.621455 9.401684 5.941296 27 H 10.251902 9.068032 3.602393 9.826275 5.369865 28 H 9.580265 8.527173 2.376447 8.522870 3.742466 29 H 10.447261 8.949076 3.524621 9.783379 5.161636 30 H 9.405856 7.831729 4.270626 10.075124 6.566443 31 H 9.601325 7.657422 4.235573 10.057608 6.447504 32 H 8.050247 6.209121 3.794290 9.008797 6.136098 21 22 23 24 25 21 O 0.000000 22 C 5.696937 0.000000 23 N 6.817507 1.328977 0.000000 24 H 5.992716 1.077511 2.034729 0.000000 25 C 7.043943 2.435205 1.451109 3.377344 0.000000 26 C 8.106053 2.419008 1.449539 2.545986 2.469829 27 H 7.769565 3.153922 2.082567 4.003153 1.084151 28 H 6.191316 2.521495 2.074461 3.587633 1.076499 29 H 7.599289 3.123028 2.090336 3.991515 1.084763 30 H 8.761018 3.142642 2.088732 3.315604 2.730160 31 H 8.657620 3.116908 2.092887 3.281572 2.763946 32 H 8.096190 2.510413 2.085790 2.161058 3.385894 26 27 28 29 30 26 C 0.000000 27 H 2.714611 0.000000 28 H 3.374867 1.763770 0.000000 29 H 2.764383 1.763742 1.763251 0.000000 30 H 1.084295 2.524851 3.687916 3.127652 0.000000 31 H 1.084628 3.105666 3.736741 2.617235 1.760878 32 H 1.081030 3.685819 4.155483 3.741017 1.758334 31 32 31 H 0.000000 32 H 1.760138 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251858 -2.053026 -0.073555 2 6 0 3.348938 -2.649324 -0.939138 3 8 0 2.375417 -2.440329 1.266434 4 6 0 0.813893 2.599472 0.069975 5 6 0 1.726977 1.493577 0.010340 6 6 0 3.134325 1.318251 0.002893 7 7 0 3.447149 0.069041 -0.061098 8 7 0 2.273226 -0.617153 -0.112132 9 6 0 1.222899 0.211368 -0.052828 10 7 0 -0.079852 -0.163100 -0.078174 11 6 0 -0.906621 0.833417 -0.022048 12 7 0 -0.508789 2.130122 0.046213 13 1 0 1.278729 -2.340119 -0.450165 14 1 0 3.275080 -3.733547 -0.923474 15 1 0 3.248662 -2.318344 -1.965890 16 1 0 4.321279 -2.358269 -0.568438 17 1 0 2.410267 -3.385888 1.318784 18 7 0 -2.271471 0.706822 -0.050606 19 1 0 3.897409 2.068320 0.039658 20 1 0 -1.229129 2.818956 0.090207 21 8 0 1.036284 3.776407 0.134311 22 6 0 -2.745377 -0.483244 0.036807 23 7 0 -4.041352 -0.769916 -0.029888 24 1 0 -2.097350 -1.331483 0.183708 25 6 0 -5.050419 0.251125 -0.241960 26 6 0 -4.513468 -2.131910 0.122572 27 1 0 -5.639602 0.004038 -1.117856 28 1 0 -4.570558 1.203315 -0.390008 29 1 0 -5.709427 0.310718 0.617614 30 1 0 -5.082532 -2.431049 -0.750570 31 1 0 -5.150689 -2.218021 0.996044 32 1 0 -3.676152 -2.806216 0.235878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5859912 0.2597413 0.1863946 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.8012749528 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 -0.000801 -0.000314 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.260906649 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131670 0.000725156 0.000380325 2 6 0.000098354 -0.000353263 -0.000008415 3 8 0.000164758 -0.000017781 -0.000391982 4 6 -0.000765867 0.001625090 0.000188416 5 6 -0.000200865 0.000888321 -0.000148852 6 6 -0.000444276 -0.000467837 0.000197821 7 7 0.000079109 0.000546913 -0.000060708 8 7 0.000357983 -0.000421719 -0.000070386 9 6 0.000529980 -0.000038112 -0.000361272 10 7 -0.000938303 0.000919193 0.000380405 11 6 0.001743454 -0.000434994 0.000587090 12 7 -0.001685844 -0.000230568 0.000486722 13 1 -0.000064379 0.000093279 -0.000058717 14 1 0.000008333 0.000081567 -0.000071789 15 1 -0.000010728 0.000042302 0.000063662 16 1 -0.000084825 0.000057004 0.000028138 17 1 -0.000178388 -0.000170637 0.000093534 18 7 0.000612419 0.000259484 -0.000203920 19 1 -0.000085219 0.000307028 -0.000030475 20 1 -0.000234283 -0.000379094 0.000484071 21 8 0.002574136 -0.001746658 -0.001475521 22 6 -0.000166086 0.000547542 -0.001716770 23 7 -0.001200868 -0.002520718 0.001161890 24 1 0.000700802 0.000020966 0.000291700 25 6 -0.000649696 -0.000699395 0.000261626 26 6 -0.001023745 0.000644636 0.001110273 27 1 0.000320788 0.000439559 -0.000132211 28 1 0.000095092 -0.000127645 -0.000197519 29 1 0.000225666 0.000051518 -0.000237053 30 1 0.000260484 0.000040531 -0.000110443 31 1 0.000128516 0.000050960 -0.000236020 32 1 -0.000034832 0.000267372 -0.000203621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574136 RMS 0.000689221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003423369 RMS 0.000546761 Search for a local minimum. Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 25 24 26 27 DE= -3.77D-04 DEPred=-4.05D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.2226D+00 1.0459D+00 Trust test= 9.30D-01 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00550 0.00649 0.00896 Eigenvalues --- 0.01158 0.01223 0.01275 0.01400 0.01526 Eigenvalues --- 0.01779 0.01966 0.02111 0.02162 0.02524 Eigenvalues --- 0.02672 0.03693 0.05170 0.05236 0.05387 Eigenvalues --- 0.05510 0.05647 0.06286 0.06337 0.07430 Eigenvalues --- 0.07457 0.07501 0.07585 0.08446 0.10393 Eigenvalues --- 0.15657 0.15828 0.15874 0.15994 0.15997 Eigenvalues --- 0.16002 0.16004 0.16009 0.16036 0.16079 Eigenvalues --- 0.16163 0.16277 0.17250 0.18030 0.20016 Eigenvalues --- 0.22649 0.23641 0.24054 0.24668 0.24756 Eigenvalues --- 0.24964 0.24995 0.25023 0.26427 0.26662 Eigenvalues --- 0.27588 0.28602 0.32008 0.33438 0.33495 Eigenvalues --- 0.33643 0.33681 0.33877 0.33943 0.33962 Eigenvalues --- 0.34041 0.34115 0.34148 0.34417 0.35648 Eigenvalues --- 0.36864 0.37055 0.37691 0.38488 0.40022 Eigenvalues --- 0.41434 0.42488 0.44152 0.46669 0.47053 Eigenvalues --- 0.48165 0.48270 0.50634 0.52895 0.57569 Eigenvalues --- 0.59686 0.69349 0.71955 0.83444 1.44168 RFO step: Lambda=-1.00837611D-04 EMin= 2.29508853D-03 Quartic linear search produced a step of -0.06366. Iteration 1 RMS(Cart)= 0.01477913 RMS(Int)= 0.00011832 Iteration 2 RMS(Cart)= 0.00015029 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87113 0.00015 0.00002 0.00011 0.00013 2.87127 R2 2.64618 0.00031 0.00006 0.00017 0.00023 2.64642 R3 2.71469 -0.00041 -0.00003 -0.00034 -0.00037 2.71431 R4 2.04513 0.00001 0.00005 0.00003 0.00009 2.04522 R5 2.05385 -0.00000 0.00001 0.00009 0.00010 2.05394 R6 2.04739 0.00006 0.00000 0.00000 0.00000 2.04739 R7 2.04193 0.00004 0.00001 0.00007 0.00009 2.04202 R8 1.79079 -0.00005 0.00013 -0.00016 -0.00003 1.79076 R9 2.71245 -0.00114 -0.00026 -0.00056 -0.00082 2.71164 R10 2.65259 -0.00185 0.00001 -0.00090 -0.00089 2.65169 R11 2.26670 -0.00342 -0.00009 -0.00107 -0.00116 2.26554 R12 2.68010 -0.00003 -0.00006 0.00018 0.00013 2.68022 R13 2.60628 -0.00028 0.00015 -0.00021 -0.00006 2.60622 R14 2.43656 -0.00003 -0.00008 -0.00001 -0.00009 2.43647 R15 2.02320 0.00000 0.00001 0.00005 0.00006 2.02326 R16 2.57139 0.00011 0.00015 0.00033 0.00048 2.57187 R17 2.53050 -0.00027 -0.00001 0.00005 0.00004 2.53054 R18 2.56198 -0.00083 -0.00031 -0.00051 -0.00082 2.56116 R19 2.44918 -0.00116 0.00031 -0.00046 -0.00015 2.44903 R20 2.56639 0.00058 0.00013 -0.00029 -0.00016 2.56624 R21 2.59083 -0.00110 -0.00062 -0.00035 -0.00097 2.58986 R22 1.88530 -0.00032 0.00006 -0.00035 -0.00029 1.88501 R23 2.42628 -0.00068 -0.00014 0.00070 0.00057 2.42685 R24 2.51140 -0.00298 0.00014 -0.00366 -0.00351 2.50789 R25 2.03620 -0.00001 0.00001 -0.00039 -0.00039 2.03581 R26 2.74220 -0.00040 0.00039 -0.00105 -0.00066 2.74154 R27 2.73923 -0.00112 0.00020 -0.00175 -0.00155 2.73768 R28 2.04875 0.00036 -0.00005 0.00046 0.00040 2.04915 R29 2.03429 -0.00022 -0.00007 -0.00012 -0.00019 2.03410 R30 2.04991 0.00017 -0.00004 0.00038 0.00034 2.05024 R31 2.04902 0.00021 -0.00001 0.00058 0.00057 2.04959 R32 2.04965 0.00021 -0.00007 0.00024 0.00016 2.04981 R33 2.04285 -0.00024 -0.00002 -0.00034 -0.00036 2.04249 A1 1.95293 -0.00017 -0.00012 -0.00021 -0.00033 1.95261 A2 1.94577 -0.00003 -0.00004 -0.00006 -0.00010 1.94567 A3 1.92507 0.00009 -0.00005 0.00003 -0.00002 1.92505 A4 1.87637 0.00015 0.00005 0.00024 0.00029 1.87666 A5 1.91662 -0.00000 -0.00003 -0.00034 -0.00037 1.91625 A6 1.84334 -0.00003 0.00022 0.00036 0.00058 1.84392 A7 1.91160 -0.00012 -0.00008 -0.00014 -0.00022 1.91138 A8 1.93176 -0.00001 -0.00000 -0.00025 -0.00025 1.93151 A9 1.92688 -0.00008 0.00006 -0.00006 0.00001 1.92688 A10 1.88822 0.00008 0.00001 0.00012 0.00013 1.88835 A11 1.90172 0.00012 0.00002 0.00055 0.00057 1.90228 A12 1.90299 0.00002 -0.00002 -0.00019 -0.00021 1.90278 A13 1.90931 0.00009 0.00016 0.00033 0.00048 1.90979 A14 1.91888 0.00050 0.00008 0.00079 0.00087 1.91975 A15 2.26563 -0.00062 0.00006 -0.00099 -0.00093 2.26471 A16 2.09867 0.00012 -0.00014 0.00020 0.00006 2.09873 A17 2.38431 -0.00025 -0.00013 -0.00010 -0.00024 2.38407 A18 2.07795 0.00002 -0.00003 -0.00012 -0.00016 2.07779 A19 1.82091 0.00022 0.00017 0.00024 0.00041 1.82131 A20 1.93991 -0.00036 -0.00019 -0.00036 -0.00055 1.93935 A21 2.24015 -0.00014 0.00002 -0.00067 -0.00064 2.23950 A22 2.10313 0.00050 0.00017 0.00102 0.00119 2.10432 A23 1.85577 0.00024 0.00021 0.00030 0.00052 1.85629 A24 2.11282 0.00034 0.00013 0.00036 0.00048 2.11330 A25 2.22128 -0.00016 -0.00012 -0.00078 -0.00091 2.22038 A26 1.94229 -0.00019 -0.00012 -0.00030 -0.00042 1.94187 A27 1.86562 0.00008 -0.00008 0.00008 -0.00001 1.86561 A28 2.22541 -0.00035 0.00013 -0.00087 -0.00074 2.22467 A29 2.19196 0.00027 -0.00005 0.00077 0.00072 2.19268 A30 1.98209 0.00026 -0.00005 0.00111 0.00105 1.98314 A31 2.15250 -0.00003 -0.00009 -0.00051 -0.00060 2.15191 A32 2.16899 -0.00069 0.00049 -0.00024 0.00026 2.16925 A33 1.96150 0.00074 -0.00040 0.00082 0.00043 1.96193 A34 2.20948 -0.00039 -0.00004 -0.00040 -0.00044 2.20904 A35 2.03616 -0.00029 -0.00003 -0.00110 -0.00112 2.03505 A36 2.03751 0.00068 0.00005 0.00148 0.00155 2.03906 A37 2.03937 -0.00088 -0.00074 0.00086 0.00011 2.03949 A38 2.16092 -0.00172 0.00050 -0.00480 -0.00429 2.15662 A39 2.11410 0.00126 -0.00108 0.00449 0.00341 2.11751 A40 2.00811 0.00047 0.00057 0.00034 0.00091 2.00902 A41 2.13372 -0.00047 0.00033 -0.00154 -0.00115 2.13257 A42 2.11182 0.00117 -0.00022 0.00267 0.00252 2.11434 A43 2.03758 -0.00070 -0.00026 -0.00117 -0.00135 2.03623 A44 1.91305 0.00044 -0.00004 0.00036 0.00032 1.91338 A45 1.90975 -0.00011 -0.00007 0.00017 0.00009 1.90985 A46 1.92335 -0.00023 -0.00021 0.00042 0.00022 1.92357 A47 1.90999 0.00005 0.00017 0.00037 0.00054 1.91054 A48 1.89923 -0.00030 0.00001 -0.00131 -0.00130 1.89793 A49 1.90836 0.00015 0.00014 -0.00002 0.00011 1.90847 A50 1.92353 0.00023 -0.00005 0.00229 0.00225 1.92577 A51 1.92906 0.00012 -0.00030 -0.00076 -0.00106 1.92800 A52 1.92287 0.00011 -0.00014 0.00032 0.00018 1.92305 A53 1.89469 -0.00022 0.00017 -0.00092 -0.00075 1.89394 A54 1.89528 -0.00006 0.00030 0.00022 0.00051 1.89579 A55 1.89771 -0.00020 0.00003 -0.00120 -0.00117 1.89654 D1 1.08495 -0.00004 0.00015 0.00075 0.00090 1.08585 D2 -3.11780 -0.00003 0.00012 0.00065 0.00077 -3.11703 D3 -1.00912 -0.00005 0.00014 0.00020 0.00034 -1.00878 D4 -3.09617 0.00001 0.00011 0.00087 0.00098 -3.09520 D5 -1.01574 0.00002 0.00007 0.00077 0.00084 -1.01490 D6 1.09294 -0.00000 0.00009 0.00032 0.00041 1.09335 D7 -1.05411 0.00002 0.00032 0.00130 0.00162 -1.05249 D8 1.02633 0.00003 0.00028 0.00120 0.00148 1.02781 D9 3.13501 0.00000 0.00030 0.00076 0.00106 3.13607 D10 -0.94799 0.00013 0.00019 0.02400 0.02419 -0.92380 D11 -3.09002 0.00017 0.00028 0.02404 0.02432 -3.06570 D12 1.19587 0.00013 0.00002 0.02366 0.02367 1.21954 D13 -0.73264 0.00003 0.00112 0.00289 0.00401 -0.72862 D14 2.54515 0.00008 0.00217 0.01010 0.01227 2.55742 D15 1.41381 -0.00011 0.00098 0.00276 0.00374 1.41755 D16 -1.59159 -0.00005 0.00203 0.00997 0.01200 -1.57959 D17 -2.82370 -0.00005 0.00108 0.00267 0.00374 -2.81996 D18 0.45409 0.00000 0.00212 0.00988 0.01200 0.46609 D19 -3.13836 0.00009 -0.00011 0.00054 0.00043 -3.13793 D20 -0.00378 0.00011 0.00007 0.00250 0.00258 -0.00120 D21 0.00111 0.00006 -0.00013 0.00244 0.00231 0.00342 D22 3.13570 0.00008 0.00006 0.00440 0.00446 3.14016 D23 0.00031 -0.00010 -0.00030 0.00181 0.00151 0.00182 D24 3.13407 -0.00011 0.00167 -0.00164 0.00002 3.13410 D25 -3.13941 -0.00007 -0.00028 0.00012 -0.00016 -3.13956 D26 -0.00564 -0.00009 0.00168 -0.00333 -0.00165 -0.00728 D27 3.13785 0.00004 0.00010 0.00471 0.00481 -3.14053 D28 -0.00699 0.00005 0.00033 0.00237 0.00270 -0.00429 D29 0.00257 0.00003 -0.00006 0.00293 0.00287 0.00544 D30 3.14092 0.00003 0.00017 0.00060 0.00076 -3.14150 D31 3.13128 -0.00003 -0.00045 -0.00428 -0.00473 3.12655 D32 0.01051 -0.00011 -0.00024 -0.00320 -0.00344 0.00707 D33 -0.01528 -0.00002 -0.00032 -0.00288 -0.00321 -0.01848 D34 -3.13605 -0.00009 -0.00011 -0.00181 -0.00192 -3.13797 D35 0.01099 -0.00002 0.00041 -0.00173 -0.00132 0.00967 D36 -3.12765 -0.00003 0.00021 0.00040 0.00060 -3.12705 D37 -3.04683 0.00006 0.00026 0.00601 0.00627 -3.04055 D38 -0.02146 0.00001 -0.00064 -0.00019 -0.00082 -0.02228 D39 3.03957 -0.00001 -0.00035 -0.00454 -0.00489 3.03468 D40 -0.12233 0.00005 -0.00056 -0.00561 -0.00617 -0.12850 D41 0.02313 0.00001 0.00059 0.00204 0.00263 0.02576 D42 -3.13877 0.00007 0.00039 0.00097 0.00135 -3.13742 D43 -0.01203 0.00005 0.00056 -0.00088 -0.00033 -0.01236 D44 -3.12913 -0.00003 0.00081 0.00039 0.00120 -3.12792 D45 0.00762 -0.00003 -0.00075 0.00542 0.00468 0.01229 D46 3.12613 0.00089 0.00174 0.00953 0.01126 3.13739 D47 -0.00254 0.00006 0.00070 -0.00635 -0.00564 -0.00819 D48 -3.13631 0.00008 -0.00127 -0.00288 -0.00414 -3.14045 D49 -3.12351 -0.00074 -0.00152 -0.01001 -0.01153 -3.13504 D50 0.02591 -0.00072 -0.00348 -0.00654 -0.01003 0.01589 D51 0.15364 -0.00039 -0.00129 -0.00342 -0.00471 0.14893 D52 -3.00881 0.00043 0.00095 0.00028 0.00123 -3.00758 D53 -3.09312 -0.00045 -0.00097 -0.00495 -0.00592 -3.09905 D54 0.06073 -0.00088 -0.00002 -0.00907 -0.00909 0.05164 D55 0.02584 -0.00037 0.00158 -0.00489 -0.00332 0.02252 D56 -3.10390 -0.00018 -0.00421 -0.00064 -0.00485 -3.10874 D57 -3.12734 0.00004 0.00066 -0.00097 -0.00031 -3.12765 D58 0.02611 0.00023 -0.00513 0.00328 -0.00184 0.02427 D59 2.15678 0.00025 -0.00024 0.02266 0.02243 2.17920 D60 0.06222 -0.00001 -0.00038 0.02188 0.02150 0.08373 D61 -2.03669 0.00001 -0.00038 0.02154 0.02117 -2.01552 D62 -0.99620 0.00008 0.00531 0.01861 0.02392 -0.97228 D63 -3.09075 -0.00019 0.00517 0.01783 0.02299 -3.06776 D64 1.09352 -0.00016 0.00518 0.01749 0.02266 1.11618 D65 -2.14037 -0.00009 0.00928 0.01352 0.02280 -2.11757 D66 2.04846 -0.00005 0.00929 0.01367 0.02297 2.07143 D67 -0.04923 0.00005 0.00953 0.01544 0.02498 -0.02425 D68 1.01245 0.00009 0.00382 0.01754 0.02136 1.03381 D69 -1.08190 0.00013 0.00383 0.01770 0.02152 -1.06038 D70 3.10359 0.00023 0.00407 0.01947 0.02354 3.12713 Item Value Threshold Converged? Maximum Force 0.003423 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.082040 0.001800 NO RMS Displacement 0.014786 0.001200 NO Predicted change in Energy=-5.247931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.888002 -4.680972 0.799791 2 6 0 7.236870 -5.947742 1.562804 3 8 0 6.301634 -4.963468 -0.440190 4 6 0 4.481309 -0.790661 2.471975 5 6 0 4.787994 -2.179025 2.278497 6 6 0 4.218108 -3.422295 2.654154 7 7 0 4.917273 -4.408271 2.205399 8 7 0 5.967925 -3.859921 1.536299 9 6 0 5.905418 -2.522316 1.546668 10 7 0 6.798627 -1.685626 0.964446 11 6 0 6.520585 -0.430961 1.131919 12 7 0 5.445233 0.006723 1.836332 13 1 0 7.772026 -4.073109 0.657175 14 1 0 7.968715 -6.520915 0.999572 15 1 0 7.665968 -5.706834 2.528032 16 1 0 6.354302 -6.553372 1.710998 17 1 0 6.857502 -5.560011 -0.923045 18 7 0 7.278282 0.600017 0.640768 19 1 0 3.335153 -3.599875 3.233097 20 1 0 5.322615 0.994386 1.903391 21 8 0 3.571936 -0.281677 3.064657 22 6 0 8.228978 0.288810 -0.164577 23 7 0 9.072152 1.173855 -0.681293 24 1 0 8.388798 -0.730280 -0.475219 25 6 0 9.007102 2.585719 -0.354018 26 6 0 10.101679 0.770117 -1.617166 27 1 0 9.969700 2.917987 0.018605 28 1 0 8.256197 2.744023 0.400778 29 1 0 8.756592 3.164061 -1.237117 30 1 0 11.082430 1.030361 -1.234085 31 1 0 9.962063 1.265938 -2.571773 32 1 0 10.064832 -0.298666 -1.773873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519409 0.000000 3 O 1.400423 2.419803 0.000000 4 C 4.870615 5.917364 5.404314 0.000000 5 C 3.585574 4.551092 4.175583 1.434936 0.000000 6 C 3.485866 4.084343 4.036243 2.651030 1.418312 7 N 2.435953 2.857172 3.037078 3.653522 2.234188 8 N 1.436353 2.443342 2.288162 3.536364 2.183691 9 C 2.486582 3.675128 3.172352 2.425471 1.379151 10 N 3.001200 4.326167 3.600592 2.905782 2.452104 11 C 4.278773 5.579749 4.802405 2.466533 2.715186 12 N 5.013031 6.224181 5.533423 1.403216 2.324858 13 H 1.082283 2.149605 2.039363 4.989668 3.888533 14 H 2.143185 1.086901 2.697724 6.867734 5.532146 15 H 2.155096 1.083433 3.350275 5.857811 4.559653 16 H 2.149655 1.080591 2.675477 6.107047 4.680843 17 H 1.934375 2.544347 0.947630 6.318161 5.095469 18 N 5.297778 6.612489 5.751059 3.620825 4.075140 19 H 4.439874 4.850336 4.914513 3.128044 2.245178 20 H 5.989830 7.209266 6.476641 2.053650 3.239917 21 O 5.956484 6.913147 6.454020 1.198873 2.386791 22 C 5.237076 6.546962 5.601522 4.707621 4.888680 23 N 6.422081 7.689042 6.738000 5.905783 6.193235 24 H 4.414296 5.718599 4.719890 4.894698 4.758949 25 C 7.656805 8.923445 8.019801 6.314189 6.887219 26 C 6.773757 7.965486 6.978511 7.123600 7.218648 27 H 8.237190 9.405002 8.705317 7.063678 7.611617 28 H 7.560537 8.828143 7.995810 5.570784 6.307984 29 H 8.317762 9.652671 8.527522 6.904726 7.527142 30 H 7.372192 8.444219 7.707936 7.786258 7.890393 31 H 7.495534 8.749776 7.533119 7.727074 7.884407 32 H 5.993380 7.144427 6.140094 7.031716 6.913933 6 7 8 9 10 6 C 0.000000 7 N 1.289326 0.000000 8 N 2.122022 1.360974 0.000000 9 C 2.209865 2.228718 1.339105 0.000000 10 N 3.539804 3.534438 2.396798 1.355306 0.000000 11 C 4.070218 4.420629 3.496673 2.219056 1.295970 12 N 3.732671 4.461739 3.913331 2.586834 2.335787 13 H 4.128174 3.264804 2.018190 2.584644 2.596536 14 H 5.138690 3.902381 3.372258 4.532692 4.974973 15 H 4.137966 3.057070 2.697772 3.768788 4.400817 16 H 3.905958 2.628867 2.726625 4.059300 4.944666 17 H 4.932807 3.857221 3.119299 4.029087 4.310099 18 N 5.440348 5.753727 4.733926 3.529075 2.357753 19 H 1.070663 2.052504 3.142966 3.257520 4.561445 20 H 4.614180 5.426252 4.910751 3.582472 3.200421 21 O 3.232573 4.424594 4.569515 3.573499 4.097986 22 C 6.148547 6.216651 5.021684 4.028613 2.686819 23 N 7.470712 7.533667 6.316078 5.352914 4.006745 24 H 5.868098 5.724055 4.438635 3.669686 2.348183 25 C 8.251048 8.496658 7.372663 6.270970 4.985990 26 C 8.392670 8.264730 6.962005 6.201497 4.858554 27 H 8.956903 9.164231 8.016086 6.960622 5.669530 28 H 7.707616 8.096936 7.080796 5.879928 4.697236 29 H 8.894937 9.161413 8.050144 6.943596 5.674501 30 H 9.058889 8.911673 7.599213 6.866990 5.528209 31 H 9.070990 8.970391 7.687901 6.911497 5.587835 32 H 7.971742 7.695506 6.358020 5.768131 4.482203 11 12 13 14 15 11 C 0.000000 12 N 1.357993 0.000000 13 H 3.880301 4.842459 0.000000 14 H 6.261161 7.048275 2.479450 0.000000 15 H 5.576367 6.168860 2.486044 1.758003 0.000000 16 H 6.151983 6.623968 3.045027 1.764514 1.761998 17 H 5.535661 6.371593 2.354639 2.419626 3.547550 18 N 1.370493 2.267475 4.699166 7.163317 6.594576 19 H 4.960236 4.405785 5.152201 5.915319 4.867478 20 H 2.015420 0.997503 5.764736 8.018633 7.126558 21 O 3.528781 2.258584 6.149121 7.907232 6.817726 22 C 2.262207 3.439833 4.462110 6.913417 6.596581 23 N 3.517622 4.566746 5.568883 7.953135 7.721464 24 H 2.482479 3.814579 3.582908 5.990236 5.857310 25 C 4.182240 4.912816 6.847475 9.265054 8.880951 26 C 4.671648 5.847385 5.835816 8.034675 8.066365 27 H 4.934706 5.678943 7.356152 9.698407 9.273184 28 H 3.691537 4.177936 6.839112 9.288718 8.734447 29 H 4.851416 5.511802 7.545484 9.971072 9.698380 30 H 5.342646 6.500252 6.370325 8.467952 8.438930 31 H 5.332970 6.435741 6.612699 8.795625 8.938658 32 H 4.585065 5.870906 5.041168 7.127558 7.314999 16 17 18 19 20 16 H 0.000000 17 H 2.859749 0.000000 18 N 7.291783 6.369341 0.000000 19 H 4.489453 5.789870 6.317241 0.000000 20 H 7.620370 7.301010 2.361013 5.179320 0.000000 21 O 6.993433 7.386307 4.515488 3.330897 2.457998 22 C 7.338096 6.055158 1.284232 7.114463 3.636108 23 N 8.533452 7.092818 2.301109 8.427580 4.557612 24 H 6.544243 5.086425 2.061155 6.893874 4.246615 25 C 9.737793 8.443784 2.814503 9.126881 4.604745 26 C 8.874289 7.146818 3.619222 9.402540 5.940040 27 H 10.278227 9.080140 3.606079 9.840361 5.371039 28 H 9.579950 8.524426 2.368686 8.513739 3.731619 29 H 10.435079 8.933902 3.505163 9.753237 5.134440 30 H 9.409661 7.834524 4.262840 10.070506 6.559003 31 H 9.617675 7.677902 4.238697 10.064223 6.451768 32 H 8.064348 6.220340 3.795126 9.014228 6.138638 21 22 23 24 25 21 O 0.000000 22 C 5.695740 0.000000 23 N 6.811982 1.327117 0.000000 24 H 5.994508 1.077305 2.033512 0.000000 25 C 7.032093 2.432520 1.450759 3.375328 0.000000 26 C 8.103289 2.418404 1.448720 2.547390 2.467804 27 H 7.774810 3.158518 2.082654 4.006615 1.084365 28 H 6.180082 2.519611 2.074148 3.585490 1.076399 29 H 7.566969 3.113805 2.090320 3.985179 1.084941 30 H 8.752608 3.136229 2.089830 3.306265 2.738730 31 H 8.660149 3.122972 2.091491 3.294782 2.751765 32 H 8.097491 2.511040 2.085057 2.163766 3.384443 26 27 28 29 30 26 C 0.000000 27 H 2.703056 0.000000 28 H 3.372568 1.764203 0.000000 29 H 2.772123 1.763242 1.763385 0.000000 30 H 1.084597 2.523991 3.687412 3.156296 0.000000 31 H 1.084715 3.072358 3.732396 2.614830 1.760719 32 H 1.080838 3.683597 4.154302 3.740331 1.758747 31 32 31 H 0.000000 32 H 1.759316 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254301 -2.051192 -0.077531 2 6 0 3.363610 -2.645852 -0.928658 3 8 0 2.360616 -2.439435 1.263792 4 6 0 0.810251 2.598105 0.069571 5 6 0 1.724995 1.493900 0.014652 6 6 0 3.132711 1.320866 0.016691 7 7 0 3.447359 0.072452 -0.052737 8 7 0 2.274709 -0.615477 -0.115151 9 6 0 1.222976 0.211332 -0.056446 10 7 0 -0.078984 -0.163650 -0.090243 11 6 0 -0.907627 0.831207 -0.034121 12 7 0 -0.511545 2.128226 0.036628 13 1 0 1.286610 -2.339707 -0.466978 14 1 0 3.289951 -3.730170 -0.915211 15 1 0 3.277036 -2.313611 -1.956252 16 1 0 4.330615 -2.354262 -0.544530 17 1 0 2.417412 -3.383979 1.314905 18 7 0 -2.271816 0.702046 -0.057703 19 1 0 3.893813 2.072517 0.062116 20 1 0 -1.231654 2.817316 0.076759 21 8 0 1.031539 3.774560 0.134992 22 6 0 -2.743313 -0.489331 0.029266 23 7 0 -4.038823 -0.771674 -0.027096 24 1 0 -2.095572 -1.339584 0.163757 25 6 0 -5.045667 0.254525 -0.221725 26 6 0 -4.516176 -2.131863 0.117168 27 1 0 -5.658797 0.005023 -1.080601 28 1 0 -4.563334 1.202249 -0.388485 29 1 0 -5.683326 0.324773 0.653233 30 1 0 -5.076217 -2.430119 -0.762462 31 1 0 -5.163973 -2.216648 0.983064 32 1 0 -3.682491 -2.808446 0.241324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5868976 0.2598644 0.1864737 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.1502584943 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000053 0.000280 -0.000261 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.260979948 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078169 0.000422947 0.000328698 2 6 0.000115442 -0.000231507 0.000042366 3 8 0.000109357 -0.000018737 -0.000359297 4 6 -0.000133090 0.001145592 0.000148809 5 6 -0.000241967 0.000638901 -0.000489017 6 6 0.000068311 -0.000231808 0.000392507 7 7 -0.000071787 0.000240087 -0.000295926 8 7 0.000068648 -0.000267298 -0.000186120 9 6 0.000511673 0.000108224 0.000386884 10 7 -0.000533244 0.000747560 -0.000010403 11 6 0.001177991 -0.000542826 0.000047888 12 7 -0.001558191 -0.000257699 0.000575286 13 1 -0.000116040 0.000101999 -0.000037231 14 1 -0.000009901 0.000069886 -0.000026320 15 1 -0.000001668 -0.000000580 0.000038546 16 1 -0.000046348 0.000051587 0.000016396 17 1 -0.000148617 -0.000114019 0.000082871 18 7 0.000439797 -0.000331398 -0.000067394 19 1 -0.000036386 0.000179617 -0.000054174 20 1 -0.000192525 -0.000214090 0.000257831 21 8 0.001469911 -0.001087042 -0.000926719 22 6 -0.000785812 0.000285029 -0.000520567 23 7 0.000153182 -0.001191626 0.000545227 24 1 0.000331663 -0.000149754 0.000245998 25 6 -0.000451680 -0.000105080 0.000224534 26 6 -0.000696125 0.000456447 0.000503100 27 1 0.000169777 0.000214868 -0.000120275 28 1 0.000131148 -0.000050423 -0.000211136 29 1 0.000179116 0.000014939 -0.000172421 30 1 0.000063398 0.000038774 -0.000046579 31 1 0.000102204 0.000000554 -0.000160103 32 1 0.000009935 0.000076876 -0.000153259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558191 RMS 0.000432887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034606 RMS 0.000320738 Search for a local minimum. Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 24 26 27 28 DE= -7.33D-05 DEPred=-5.25D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 1.7590D+00 2.8989D-01 Trust test= 1.40D+00 RLast= 9.66D-02 DXMaxT set to 1.05D+00 ITU= 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00251 0.00358 0.00627 0.00878 Eigenvalues --- 0.01143 0.01184 0.01283 0.01375 0.01532 Eigenvalues --- 0.01786 0.01968 0.02118 0.02126 0.02552 Eigenvalues --- 0.02752 0.03622 0.05185 0.05247 0.05426 Eigenvalues --- 0.05512 0.05649 0.06331 0.06372 0.07419 Eigenvalues --- 0.07455 0.07499 0.07585 0.08451 0.10450 Eigenvalues --- 0.15696 0.15807 0.15894 0.15972 0.15997 Eigenvalues --- 0.16002 0.16004 0.16008 0.16065 0.16116 Eigenvalues --- 0.16186 0.16294 0.17302 0.18023 0.20017 Eigenvalues --- 0.22524 0.23859 0.24149 0.24664 0.24754 Eigenvalues --- 0.24958 0.25003 0.25058 0.26540 0.27304 Eigenvalues --- 0.27589 0.28627 0.31961 0.33439 0.33495 Eigenvalues --- 0.33648 0.33682 0.33881 0.33962 0.33992 Eigenvalues --- 0.34074 0.34130 0.34309 0.34576 0.35797 Eigenvalues --- 0.36795 0.37194 0.37695 0.38542 0.40188 Eigenvalues --- 0.41437 0.41971 0.44164 0.46762 0.47168 Eigenvalues --- 0.48195 0.48284 0.50355 0.51655 0.58637 Eigenvalues --- 0.63984 0.69370 0.71038 0.82683 1.22350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 RFO step: Lambda=-8.26559486D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00232 -1.00232 Iteration 1 RMS(Cart)= 0.02361547 RMS(Int)= 0.00031990 Iteration 2 RMS(Cart)= 0.00047579 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87127 0.00014 0.00013 0.00031 0.00044 2.87171 R2 2.64642 0.00029 0.00023 0.00017 0.00040 2.64682 R3 2.71431 -0.00032 -0.00037 0.00001 -0.00036 2.71395 R4 2.04522 -0.00003 0.00009 -0.00015 -0.00006 2.04515 R5 2.05394 -0.00003 0.00010 -0.00005 0.00005 2.05399 R6 2.04739 0.00003 0.00000 -0.00004 -0.00004 2.04735 R7 2.04202 0.00001 0.00009 0.00003 0.00012 2.04214 R8 1.79076 -0.00006 -0.00003 0.00002 -0.00001 1.79075 R9 2.71164 -0.00075 -0.00082 -0.00016 -0.00098 2.71066 R10 2.65169 -0.00143 -0.00089 -0.00094 -0.00183 2.64986 R11 2.26554 -0.00203 -0.00117 0.00003 -0.00114 2.26440 R12 2.68022 -0.00004 0.00013 0.00012 0.00025 2.68047 R13 2.60622 -0.00031 -0.00006 -0.00050 -0.00056 2.60566 R14 2.43647 -0.00003 -0.00009 -0.00005 -0.00014 2.43633 R15 2.02326 -0.00003 0.00006 -0.00012 -0.00006 2.02320 R16 2.57187 -0.00005 0.00048 -0.00035 0.00014 2.57200 R17 2.53054 -0.00013 0.00004 0.00009 0.00013 2.53067 R18 2.56116 -0.00056 -0.00082 0.00021 -0.00062 2.56054 R19 2.44903 -0.00096 -0.00015 -0.00144 -0.00159 2.44743 R20 2.56624 0.00075 -0.00016 0.00173 0.00157 2.56781 R21 2.58986 -0.00078 -0.00097 0.00151 0.00054 2.59040 R22 1.88501 -0.00017 -0.00029 -0.00014 -0.00043 1.88457 R23 2.42685 -0.00057 0.00057 -0.00108 -0.00052 2.42633 R24 2.50789 -0.00074 -0.00352 0.00198 -0.00154 2.50635 R25 2.03581 0.00012 -0.00039 0.00041 0.00002 2.03584 R26 2.74154 0.00001 -0.00066 -0.00012 -0.00078 2.74075 R27 2.73768 -0.00062 -0.00155 -0.00054 -0.00209 2.73559 R28 2.04915 0.00018 0.00041 -0.00020 0.00020 2.04936 R29 2.03410 -0.00025 -0.00019 -0.00013 -0.00032 2.03378 R30 2.05024 0.00011 0.00034 0.00028 0.00061 2.05085 R31 2.04959 0.00005 0.00057 -0.00033 0.00024 2.04983 R32 2.04981 0.00013 0.00016 0.00024 0.00040 2.05022 R33 2.04249 -0.00005 -0.00036 0.00051 0.00015 2.04263 A1 1.95261 -0.00009 -0.00033 0.00068 0.00035 1.95296 A2 1.94567 -0.00003 -0.00010 -0.00039 -0.00049 1.94518 A3 1.92505 0.00007 -0.00003 0.00001 -0.00001 1.92503 A4 1.87666 0.00011 0.00029 0.00042 0.00071 1.87737 A5 1.91625 -0.00001 -0.00037 0.00002 -0.00035 1.91590 A6 1.84392 -0.00005 0.00058 -0.00081 -0.00023 1.84369 A7 1.91138 -0.00008 -0.00022 0.00007 -0.00015 1.91123 A8 1.93151 0.00003 -0.00025 0.00015 -0.00010 1.93141 A9 1.92688 -0.00006 0.00001 -0.00001 -0.00001 1.92687 A10 1.88835 0.00003 0.00013 -0.00028 -0.00015 1.88820 A11 1.90228 0.00008 0.00057 0.00025 0.00082 1.90310 A12 1.90278 0.00000 -0.00021 -0.00019 -0.00040 1.90238 A13 1.90979 0.00006 0.00049 0.00080 0.00128 1.91108 A14 1.91975 0.00024 0.00087 -0.00004 0.00083 1.92058 A15 2.26471 -0.00040 -0.00093 -0.00042 -0.00135 2.26336 A16 2.09873 0.00016 0.00006 0.00045 0.00052 2.09925 A17 2.38407 -0.00017 -0.00024 -0.00010 -0.00034 2.38374 A18 2.07779 0.00011 -0.00016 0.00048 0.00032 2.07811 A19 1.82131 0.00007 0.00041 -0.00037 0.00003 1.82134 A20 1.93935 -0.00011 -0.00055 0.00063 0.00007 1.93942 A21 2.23950 -0.00012 -0.00065 -0.00033 -0.00098 2.23852 A22 2.10432 0.00024 0.00119 -0.00028 0.00091 2.10523 A23 1.85629 0.00004 0.00052 -0.00069 -0.00016 1.85613 A24 2.11330 0.00016 0.00048 -0.00045 0.00000 2.11331 A25 2.22038 -0.00010 -0.00091 -0.00012 -0.00105 2.21933 A26 1.94187 -0.00006 -0.00042 0.00046 0.00003 1.94190 A27 1.86561 0.00007 -0.00001 0.00008 0.00008 1.86569 A28 2.22467 -0.00016 -0.00074 -0.00011 -0.00086 2.22381 A29 2.19268 0.00009 0.00072 0.00015 0.00087 2.19354 A30 1.98314 0.00004 0.00105 -0.00030 0.00075 1.98389 A31 2.15191 0.00006 -0.00060 0.00068 0.00007 2.15197 A32 2.16925 -0.00076 0.00026 -0.00297 -0.00271 2.16654 A33 1.96193 0.00070 0.00043 0.00229 0.00271 1.96464 A34 2.20904 -0.00029 -0.00044 -0.00066 -0.00110 2.20794 A35 2.03505 -0.00017 -0.00112 -0.00001 -0.00113 2.03392 A36 2.03906 0.00046 0.00155 0.00068 0.00223 2.04129 A37 2.03949 -0.00101 0.00011 -0.00220 -0.00208 2.03741 A38 2.15662 -0.00026 -0.00430 0.00252 -0.00178 2.15484 A39 2.11751 0.00021 0.00342 -0.00098 0.00243 2.11994 A40 2.00902 0.00006 0.00091 -0.00153 -0.00063 2.00839 A41 2.13257 0.00010 -0.00115 0.00077 -0.00049 2.13208 A42 2.11434 0.00050 0.00252 -0.00087 0.00154 2.11588 A43 2.03623 -0.00059 -0.00136 -0.00014 -0.00161 2.03462 A44 1.91338 0.00019 0.00033 -0.00125 -0.00093 1.91245 A45 1.90985 0.00003 0.00009 0.00088 0.00097 1.91082 A46 1.92357 -0.00019 0.00022 0.00073 0.00095 1.92452 A47 1.91054 0.00004 0.00055 -0.00001 0.00053 1.91107 A48 1.89793 -0.00017 -0.00130 -0.00025 -0.00155 1.89638 A49 1.90847 0.00010 0.00011 -0.00010 0.00001 1.90848 A50 1.92577 0.00003 0.00225 -0.00137 0.00088 1.92665 A51 1.92800 0.00014 -0.00106 0.00099 -0.00007 1.92793 A52 1.92305 0.00013 0.00018 0.00094 0.00112 1.92417 A53 1.89394 -0.00012 -0.00075 -0.00010 -0.00085 1.89309 A54 1.89579 -0.00002 0.00051 -0.00031 0.00020 1.89599 A55 1.89654 -0.00016 -0.00117 -0.00017 -0.00134 1.89520 D1 1.08585 -0.00003 0.00090 -0.00024 0.00066 1.08652 D2 -3.11703 -0.00002 0.00077 -0.00045 0.00032 -3.11671 D3 -1.00878 -0.00003 0.00034 -0.00059 -0.00025 -1.00903 D4 -3.09520 0.00003 0.00098 0.00049 0.00147 -3.09373 D5 -1.01490 0.00003 0.00085 0.00028 0.00113 -1.01377 D6 1.09335 0.00002 0.00042 0.00014 0.00056 1.09391 D7 -1.05249 -0.00001 0.00162 -0.00074 0.00088 -1.05161 D8 1.02781 -0.00000 0.00149 -0.00095 0.00054 1.02835 D9 3.13607 -0.00001 0.00106 -0.00109 -0.00003 3.13603 D10 -0.92380 0.00009 0.02425 0.02325 0.04749 -0.87631 D11 -3.06570 0.00011 0.02438 0.02302 0.04740 -3.01830 D12 1.21954 0.00012 0.02373 0.02374 0.04747 1.26701 D13 -0.72862 -0.00002 0.00402 -0.00318 0.00085 -0.72778 D14 2.55742 -0.00000 0.01230 -0.00214 0.01016 2.56758 D15 1.41755 -0.00008 0.00375 -0.00230 0.00145 1.41899 D16 -1.57959 -0.00006 0.01203 -0.00127 0.01076 -1.56883 D17 -2.81996 -0.00006 0.00375 -0.00248 0.00127 -2.81869 D18 0.46609 -0.00005 0.01203 -0.00145 0.01058 0.47667 D19 -3.13793 0.00003 0.00043 -0.00111 -0.00068 -3.13861 D20 -0.00120 0.00010 0.00259 0.00177 0.00436 0.00316 D21 0.00342 -0.00004 0.00231 -0.00421 -0.00189 0.00153 D22 3.14016 0.00003 0.00447 -0.00133 0.00314 -3.13989 D23 0.00182 -0.00010 0.00152 -0.00230 -0.00079 0.00103 D24 3.13410 -0.00009 0.00002 -0.00166 -0.00163 3.13247 D25 -3.13956 -0.00004 -0.00016 0.00046 0.00030 -3.13926 D26 -0.00728 -0.00002 -0.00165 0.00110 -0.00054 -0.00783 D27 -3.14053 -0.00009 0.00482 -0.00215 0.00266 -3.13787 D28 -0.00429 0.00007 0.00271 0.00154 0.00425 -0.00004 D29 0.00544 -0.00015 0.00288 -0.00475 -0.00188 0.00357 D30 -3.14150 0.00001 0.00077 -0.00106 -0.00029 3.14139 D31 3.12655 0.00007 -0.00474 0.00349 -0.00125 3.12531 D32 0.00707 -0.00010 -0.00345 -0.00248 -0.00593 0.00114 D33 -0.01848 0.00012 -0.00321 0.00554 0.00232 -0.01616 D34 -3.13797 -0.00005 -0.00192 -0.00044 -0.00236 -3.14033 D35 0.00967 0.00012 -0.00132 0.00196 0.00064 0.01031 D36 -3.12705 -0.00003 0.00060 -0.00141 -0.00080 -3.12785 D37 -3.04055 -0.00001 0.00629 0.00266 0.00896 -3.03159 D38 -0.02228 -0.00003 -0.00083 0.00175 0.00092 -0.02136 D39 3.03468 -0.00006 -0.00490 -0.00575 -0.01065 3.02403 D40 -0.12850 0.00011 -0.00618 0.00008 -0.00610 -0.13460 D41 0.02576 -0.00006 0.00264 -0.00474 -0.00211 0.02366 D42 -3.13742 0.00010 0.00135 0.00109 0.00244 -3.13497 D43 -0.01236 0.00007 -0.00033 0.00308 0.00275 -0.00961 D44 -3.12792 -0.00014 0.00121 -0.00395 -0.00275 -3.13067 D45 0.01229 -0.00005 0.00469 -0.00330 0.00139 0.01368 D46 3.13739 0.00044 0.01129 -0.00317 0.00811 -3.13769 D47 -0.00819 0.00008 -0.00566 0.00336 -0.00229 -0.01048 D48 -3.14045 0.00007 -0.00415 0.00272 -0.00143 3.14131 D49 -3.13504 -0.00035 -0.01156 0.00329 -0.00827 3.13987 D50 0.01589 -0.00036 -0.01005 0.00264 -0.00741 0.00847 D51 0.14893 -0.00025 -0.00472 -0.01100 -0.01572 0.13321 D52 -3.00758 0.00019 0.00124 -0.01089 -0.00966 -3.01723 D53 -3.09905 -0.00038 -0.00594 -0.00315 -0.00908 -3.10813 D54 0.05164 -0.00059 -0.00911 -0.00402 -0.01314 0.03850 D55 0.02252 -0.00022 -0.00332 -0.01636 -0.01969 0.00283 D56 -3.10874 -0.00004 -0.00486 0.01367 0.00883 -3.09992 D57 -3.12765 -0.00002 -0.00031 -0.01553 -0.01586 3.13968 D58 0.02427 0.00016 -0.00184 0.01450 0.01266 0.03693 D59 2.17920 0.00020 0.02248 0.01767 0.04014 2.21934 D60 0.08373 0.00001 0.02155 0.01791 0.03945 0.12318 D61 -2.01552 -0.00001 0.02122 0.01703 0.03823 -1.97729 D62 -0.97228 0.00003 0.02397 -0.01110 0.01289 -0.95939 D63 -3.06776 -0.00016 0.02305 -0.01086 0.01220 -3.05556 D64 1.11618 -0.00018 0.02271 -0.01174 0.01098 1.12716 D65 -2.11757 -0.00010 0.02286 -0.02689 -0.00404 -2.12160 D66 2.07143 -0.00006 0.02302 -0.02652 -0.00350 2.06793 D67 -0.02425 -0.00003 0.02504 -0.02755 -0.00251 -0.02675 D68 1.03381 0.00008 0.02141 0.00155 0.02295 1.05676 D69 -1.06038 0.00011 0.02157 0.00191 0.02349 -1.03689 D70 3.12713 0.00015 0.02359 0.00089 0.02448 -3.13158 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.112118 0.001800 NO RMS Displacement 0.023660 0.001200 NO Predicted change in Energy=-4.197745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.889987 -4.675106 0.796018 2 6 0 7.229503 -5.951970 1.546794 3 8 0 6.305889 -4.940808 -0.448979 4 6 0 4.484987 -0.789861 2.478062 5 6 0 4.790447 -2.177267 2.279676 6 6 0 4.217761 -3.421301 2.648982 7 7 0 4.918280 -4.406505 2.200860 8 7 0 5.973054 -3.856882 1.539186 9 6 0 5.912309 -2.519173 1.554578 10 7 0 6.807289 -1.680720 0.978402 11 6 0 6.528797 -0.427209 1.147238 12 7 0 5.450714 0.009428 1.849730 13 1 0 7.777812 -4.070807 0.662413 14 1 0 7.960485 -6.522786 0.980013 15 1 0 7.656537 -5.723545 2.515940 16 1 0 6.343046 -6.554143 1.686048 17 1 0 6.837661 -5.567603 -0.920504 18 7 0 7.286228 0.602462 0.652152 19 1 0 3.331015 -3.598848 3.222051 20 1 0 5.326730 0.996434 1.920451 21 8 0 3.573631 -0.283994 3.069143 22 6 0 8.244028 0.285080 -0.141850 23 7 0 9.081186 1.169081 -0.667953 24 1 0 8.418487 -0.737692 -0.431876 25 6 0 8.984917 2.587939 -0.383218 26 6 0 10.113329 0.763880 -1.598585 27 1 0 9.945876 2.955818 -0.040725 28 1 0 8.244725 2.751299 0.380787 29 1 0 8.703707 3.132829 -1.278659 30 1 0 11.092178 1.038634 -1.220438 31 1 0 9.968301 1.246321 -2.559463 32 1 0 10.087106 -0.306986 -1.743274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519644 0.000000 3 O 1.400637 2.420459 0.000000 4 C 4.869130 5.920051 5.395703 0.000000 5 C 3.584482 4.553515 4.168847 1.434419 0.000000 6 C 3.485154 4.085303 4.033181 2.650490 1.418442 7 N 2.435848 2.856225 3.038518 3.653039 2.234291 8 N 1.436160 2.442974 2.288771 3.535880 2.183573 9 C 2.485823 3.676841 3.167564 2.424993 1.378855 10 N 3.001076 4.329540 3.594022 2.904426 2.451025 11 C 4.277669 5.583335 4.792721 2.465718 2.714218 12 N 5.012652 6.228494 5.524511 1.402245 2.324315 13 H 1.082249 2.149778 2.039277 4.990379 3.889137 14 H 2.143302 1.086925 2.698585 6.869474 5.533697 15 H 2.155216 1.083411 3.350772 5.865271 4.565784 16 H 2.149901 1.080652 2.676299 6.107914 4.681881 17 H 1.935391 2.527615 0.947623 6.317606 5.091819 18 N 5.294378 6.615451 5.735974 3.622080 4.074881 19 H 4.439622 4.851997 4.911944 3.126592 2.244750 20 H 5.989532 7.213910 6.467132 2.051905 3.238676 21 O 5.953753 6.914398 6.444248 1.198269 2.385033 22 C 5.226517 6.540763 5.582169 4.706360 4.884072 23 N 6.410857 7.683957 6.714235 5.904228 6.188457 24 H 4.398553 5.702414 4.704205 4.893147 4.752638 25 C 7.650565 8.929528 7.991466 6.312355 6.884167 26 C 6.760668 7.956916 6.954254 7.121193 7.212789 27 H 8.262543 9.447095 8.704762 7.084893 7.636182 28 H 7.560372 8.839522 7.975970 5.574406 6.310988 29 H 8.279959 9.627567 8.462949 6.877358 7.494830 30 H 7.373692 8.452596 7.697885 7.789562 7.893328 31 H 7.469844 8.727987 7.493194 7.719419 7.870730 32 H 5.979135 7.131359 6.119240 7.031115 6.909173 6 7 8 9 10 6 C 0.000000 7 N 1.289251 0.000000 8 N 2.121894 1.361046 0.000000 9 C 2.209762 2.228855 1.339175 0.000000 10 N 3.539225 3.534496 2.397104 1.354980 0.000000 11 C 4.069485 4.420258 3.496445 2.218625 1.295127 12 N 3.732141 4.461753 3.913774 2.587278 2.335831 13 H 4.128230 3.264420 2.017832 2.585272 2.598900 14 H 5.139325 3.901811 3.371885 4.533660 4.977497 15 H 4.140436 3.054819 2.696776 3.772870 4.407911 16 H 3.906249 2.628182 2.726478 4.060025 4.946366 17 H 4.920541 3.843838 3.118363 4.034258 4.326041 18 N 5.439991 5.752863 4.732547 3.527979 2.355577 19 H 1.070629 2.052936 3.143085 3.257182 4.560444 20 H 4.612695 5.425607 4.910985 3.582773 3.201041 21 O 3.230191 4.422340 4.567661 3.572022 4.096166 22 C 6.143031 6.209659 5.013886 4.022265 2.680215 23 N 7.465023 7.526422 6.308109 5.346461 4.000307 24 H 5.859996 5.713400 4.426576 3.660684 2.339690 25 C 8.248089 8.493364 7.369034 6.267261 4.981718 26 C 8.385422 8.255737 6.952620 6.194308 4.852508 27 H 8.984068 9.192673 8.043153 6.984998 5.690944 28 H 7.711170 8.100127 7.083109 5.881822 4.697463 29 H 8.860401 9.125682 8.015783 6.911170 5.644553 30 H 9.062067 8.914698 7.601778 6.869480 5.530828 31 H 9.054464 8.950857 7.668350 6.896039 5.574590 32 H 7.964929 7.686287 6.348364 5.761817 4.477931 11 12 13 14 15 11 C 0.000000 12 N 1.358826 0.000000 13 H 3.882126 4.844938 0.000000 14 H 6.263686 7.051609 2.479202 0.000000 15 H 5.585367 6.178711 2.486325 1.757909 0.000000 16 H 6.153385 6.625973 3.045216 1.765100 1.761780 17 H 5.549289 6.379741 2.372744 2.405218 3.536103 18 N 1.370779 2.270462 4.699065 7.164585 6.605241 19 H 4.958825 4.404094 5.152523 5.916768 4.870633 20 H 2.017320 0.997274 5.767790 8.022454 7.137278 21 O 3.528063 2.257543 6.148775 7.907685 6.823846 22 C 2.260779 3.441653 4.453981 6.905506 6.596406 23 N 3.515359 4.567697 5.561032 7.945853 7.724966 24 H 2.482122 3.817276 3.566173 5.972480 5.841997 25 C 4.179227 4.911758 6.847579 9.268935 8.902274 26 C 4.669809 5.848082 5.825886 8.023678 8.065472 27 H 4.953036 5.697501 7.387041 9.737948 9.333219 28 H 3.692529 4.181166 6.843862 9.297770 8.759442 29 H 4.825876 5.488572 7.517807 9.944088 9.691796 30 H 5.345937 6.504715 6.374680 8.474937 8.455248 31 H 5.326399 6.432689 6.591705 8.770304 8.926534 32 H 4.585966 5.874175 5.028570 7.111608 7.306688 16 17 18 19 20 16 H 0.000000 17 H 2.830551 0.000000 18 N 7.292156 6.383116 0.000000 19 H 4.490591 5.773502 6.316573 0.000000 20 H 7.622274 7.310303 2.367156 5.176259 0.000000 21 O 6.992666 7.381579 4.517856 3.327236 2.456083 22 C 7.330069 6.069438 1.283959 7.109038 3.642765 23 N 8.525662 7.104935 2.299045 8.421979 4.563505 24 H 6.528718 5.105469 2.062314 6.886201 4.254362 25 C 9.738532 8.450577 2.810631 9.123645 4.606746 26 C 8.863256 7.160830 3.617233 9.395302 5.945521 27 H 10.315110 9.115028 3.618299 9.867408 5.387198 28 H 9.587040 8.536822 2.368513 8.517141 3.736952 29 H 10.401906 8.905500 3.484255 9.717905 5.118834 30 H 9.415529 7.863412 4.264047 10.073609 6.565619 31 H 9.592397 7.675719 4.233502 10.047643 6.455715 32 H 8.050168 6.237783 3.796061 9.007528 6.146785 21 22 23 24 25 21 O 0.000000 22 C 5.696220 0.000000 23 N 6.812523 1.326301 0.000000 24 H 5.994631 1.077318 2.032408 0.000000 25 C 7.031984 2.431117 1.450345 3.373874 0.000000 26 C 8.102677 2.417771 1.447613 2.547237 2.465283 27 H 7.795714 3.168494 2.081715 4.015960 1.084472 28 H 6.185416 2.520989 2.074353 3.586596 1.076231 29 H 7.542926 3.100535 2.090876 3.972320 1.085265 30 H 8.756620 3.137381 2.089580 3.305418 2.746240 31 H 8.655338 3.121211 2.090633 3.296188 2.739165 32 H 8.098472 2.512378 2.084937 2.165540 3.383070 26 27 28 29 30 26 C 0.000000 27 H 2.694357 0.000000 28 H 3.370375 1.764487 0.000000 29 H 2.775123 1.762610 1.763516 0.000000 30 H 1.084725 2.526129 3.688514 3.177080 0.000000 31 H 1.084928 3.044162 3.725687 2.607407 1.760460 32 H 1.080915 3.683003 4.154409 3.736575 1.759040 31 32 31 H 0.000000 32 H 1.758705 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248364 -2.052184 -0.075026 2 6 0 3.365433 -2.652474 -0.912359 3 8 0 2.339335 -2.435463 1.269075 4 6 0 0.812637 2.598283 0.067324 5 6 0 1.725145 1.492747 0.015591 6 6 0 3.132697 1.317479 0.023060 7 7 0 3.445759 0.068879 -0.048759 8 7 0 2.272207 -0.616896 -0.119012 9 6 0 1.221531 0.211620 -0.063941 10 7 0 -0.080902 -0.160041 -0.102749 11 6 0 -0.907536 0.835359 -0.046115 12 7 0 -0.509382 2.132412 0.028285 13 1 0 1.284230 -2.340245 -0.473435 14 1 0 3.288737 -3.736568 -0.896133 15 1 0 3.290497 -2.323563 -1.941913 16 1 0 4.329028 -2.361304 -0.519276 17 1 0 2.435760 -3.376580 1.323758 18 7 0 -2.271891 0.704197 -0.065289 19 1 0 3.893996 2.068439 0.075304 20 1 0 -1.226813 2.824021 0.067321 21 8 0 1.037372 3.773300 0.135720 22 6 0 -2.738462 -0.489755 0.007800 23 7 0 -4.033434 -0.772878 -0.036522 24 1 0 -2.088270 -1.341929 0.115801 25 6 0 -5.044549 0.257415 -0.176680 26 6 0 -4.509518 -2.132985 0.101438 27 1 0 -5.696472 0.015887 -1.008990 28 1 0 -4.568296 1.205569 -0.356847 29 1 0 -5.643454 0.321666 0.726085 30 1 0 -5.082893 -2.423149 -0.772446 31 1 0 -5.145172 -2.225478 0.975772 32 1 0 -3.675493 -2.812204 0.208412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5869210 0.2604344 0.1866968 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.6267816378 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000103 0.000317 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261024619 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102043 0.000113980 0.000382794 2 6 0.000114850 -0.000087597 -0.000034465 3 8 0.000073645 -0.000051395 -0.000154849 4 6 0.000044665 0.000521907 -0.000102212 5 6 0.000096136 0.000055400 -0.000009650 6 6 -0.000024385 0.000020640 0.000285276 7 7 -0.000189322 0.000246332 -0.000453555 8 7 0.000202266 -0.000149462 -0.000197017 9 6 -0.000028355 0.000023891 0.000118983 10 7 -0.000446903 -0.000347963 0.000160953 11 6 0.000805952 0.000331837 -0.000317067 12 7 -0.000311891 -0.000271894 0.000039961 13 1 -0.000086376 0.000042677 -0.000096687 14 1 -0.000012017 0.000020036 0.000003011 15 1 -0.000012673 0.000002760 0.000000605 16 1 -0.000010644 0.000026325 0.000007110 17 1 -0.000106642 0.000005849 0.000125416 18 7 -0.000690019 -0.000477174 0.000561347 19 1 -0.000004818 0.000061706 0.000022112 20 1 -0.000036214 0.000068066 0.000051613 21 8 0.000481830 -0.000368733 -0.000252326 22 6 -0.000279087 0.000056564 -0.000344068 23 7 0.000044910 -0.000265244 0.000000350 24 1 0.000020534 -0.000104838 0.000306835 25 6 0.000060352 0.000392533 0.000353028 26 6 -0.000042760 0.000126380 -0.000091847 27 1 0.000014170 0.000119313 -0.000061742 28 1 0.000089023 -0.000060328 -0.000121082 29 1 0.000085859 -0.000105931 -0.000084511 30 1 -0.000033414 0.000019005 -0.000030495 31 1 0.000059694 -0.000037546 -0.000084284 32 1 0.000019591 0.000072905 0.000016463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805952 RMS 0.000221050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710063 RMS 0.000149494 Search for a local minimum. Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 DE= -4.47D-05 DEPred=-4.20D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.7590D+00 3.7948D-01 Trust test= 1.06D+00 RLast= 1.26D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00258 0.00281 0.00627 0.00872 Eigenvalues --- 0.01151 0.01184 0.01284 0.01391 0.01563 Eigenvalues --- 0.01811 0.01973 0.02115 0.02163 0.02580 Eigenvalues --- 0.02775 0.03566 0.05186 0.05245 0.05404 Eigenvalues --- 0.05514 0.05649 0.06329 0.06400 0.07412 Eigenvalues --- 0.07449 0.07504 0.07562 0.08452 0.10474 Eigenvalues --- 0.15713 0.15826 0.15896 0.15987 0.15997 Eigenvalues --- 0.16003 0.16006 0.16012 0.16069 0.16179 Eigenvalues --- 0.16218 0.16309 0.17372 0.18016 0.20055 Eigenvalues --- 0.22538 0.23833 0.24125 0.24643 0.24745 Eigenvalues --- 0.24983 0.25018 0.25058 0.26476 0.26985 Eigenvalues --- 0.27592 0.28510 0.33022 0.33449 0.33496 Eigenvalues --- 0.33651 0.33683 0.33902 0.33970 0.33999 Eigenvalues --- 0.34083 0.34137 0.34403 0.34560 0.35925 Eigenvalues --- 0.36826 0.37445 0.37696 0.38612 0.40429 Eigenvalues --- 0.41413 0.42615 0.44130 0.46271 0.47147 Eigenvalues --- 0.47978 0.48257 0.50241 0.51794 0.58726 Eigenvalues --- 0.63986 0.69383 0.72767 0.83285 1.17537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 RFO step: Lambda=-1.92767305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48743 -0.72419 0.23676 Iteration 1 RMS(Cart)= 0.01045715 RMS(Int)= 0.00006268 Iteration 2 RMS(Cart)= 0.00007424 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87171 0.00004 0.00018 0.00002 0.00020 2.87192 R2 2.64682 0.00005 0.00014 -0.00003 0.00012 2.64694 R3 2.71395 -0.00012 -0.00009 -0.00022 -0.00031 2.71364 R4 2.04515 -0.00004 -0.00005 -0.00008 -0.00013 2.04503 R5 2.05399 -0.00002 -0.00000 -0.00000 -0.00000 2.05399 R6 2.04735 -0.00000 -0.00002 -0.00001 -0.00003 2.04732 R7 2.04214 -0.00001 0.00004 0.00001 0.00005 2.04218 R8 1.79075 -0.00013 0.00000 -0.00023 -0.00023 1.79052 R9 2.71066 -0.00022 -0.00028 0.00005 -0.00023 2.71043 R10 2.64986 -0.00062 -0.00068 -0.00060 -0.00128 2.64858 R11 2.26440 -0.00065 -0.00028 -0.00012 -0.00040 2.26400 R12 2.68047 -0.00013 0.00009 -0.00028 -0.00019 2.68028 R13 2.60566 -0.00016 -0.00026 -0.00027 -0.00053 2.60513 R14 2.43633 0.00003 -0.00005 0.00009 0.00004 2.43637 R15 2.02320 0.00001 -0.00004 0.00005 0.00000 2.02320 R16 2.57200 -0.00000 -0.00005 0.00004 -0.00001 2.57200 R17 2.53067 -0.00008 0.00006 -0.00005 0.00000 2.53068 R18 2.56054 -0.00026 -0.00011 -0.00022 -0.00033 2.56021 R19 2.44743 0.00014 -0.00074 0.00057 -0.00017 2.44726 R20 2.56781 -0.00011 0.00080 -0.00097 -0.00017 2.56764 R21 2.59040 -0.00071 0.00049 -0.00130 -0.00080 2.58960 R22 1.88457 0.00008 -0.00014 0.00020 0.00005 1.88463 R23 2.42633 0.00006 -0.00039 0.00106 0.00068 2.42701 R24 2.50635 0.00040 0.00008 0.00011 0.00019 2.50653 R25 2.03584 0.00002 0.00010 0.00009 0.00019 2.03603 R26 2.74075 0.00034 -0.00022 0.00089 0.00067 2.74142 R27 2.73559 0.00007 -0.00065 0.00066 0.00001 2.73560 R28 2.04936 0.00003 0.00000 0.00002 0.00002 2.04938 R29 2.03378 -0.00016 -0.00011 -0.00007 -0.00018 2.03360 R30 2.05085 -0.00001 0.00022 -0.00012 0.00010 2.05095 R31 2.04983 -0.00004 -0.00002 -0.00008 -0.00010 2.04974 R32 2.05022 0.00005 0.00016 0.00009 0.00025 2.05046 R33 2.04263 -0.00007 0.00016 -0.00027 -0.00011 2.04252 A1 1.95296 -0.00006 0.00025 -0.00028 -0.00003 1.95292 A2 1.94518 0.00008 -0.00022 0.00062 0.00040 1.94558 A3 1.92503 0.00002 0.00000 0.00018 0.00018 1.92522 A4 1.87737 -0.00001 0.00028 -0.00020 0.00008 1.87744 A5 1.91590 -0.00000 -0.00008 -0.00041 -0.00050 1.91540 A6 1.84369 -0.00002 -0.00025 0.00010 -0.00015 1.84354 A7 1.91123 -0.00001 -0.00002 0.00013 0.00011 1.91134 A8 1.93141 -0.00000 0.00001 -0.00008 -0.00007 1.93134 A9 1.92687 -0.00003 -0.00001 -0.00015 -0.00016 1.92672 A10 1.88820 0.00001 -0.00010 0.00009 -0.00001 1.88819 A11 1.90310 0.00002 0.00027 0.00013 0.00039 1.90350 A12 1.90238 0.00000 -0.00014 -0.00011 -0.00025 1.90213 A13 1.91108 -0.00005 0.00051 -0.00047 0.00004 1.91112 A14 1.92058 0.00012 0.00020 0.00019 0.00039 1.92097 A15 2.26336 -0.00018 -0.00044 -0.00043 -0.00087 2.26249 A16 2.09925 0.00006 0.00024 0.00024 0.00048 2.09972 A17 2.38374 -0.00009 -0.00011 0.00000 -0.00011 2.38363 A18 2.07811 0.00003 0.00019 -0.00015 0.00004 2.07815 A19 1.82134 0.00006 -0.00008 0.00015 0.00007 1.82141 A20 1.93942 -0.00014 0.00017 -0.00045 -0.00029 1.93914 A21 2.23852 0.00001 -0.00032 0.00002 -0.00030 2.23822 A22 2.10523 0.00013 0.00016 0.00043 0.00059 2.10582 A23 1.85613 0.00014 -0.00020 0.00053 0.00033 1.85645 A24 2.11331 0.00011 -0.00011 0.00034 0.00023 2.11354 A25 2.21933 0.00008 -0.00030 0.00051 0.00022 2.21954 A26 1.94190 -0.00019 0.00011 -0.00068 -0.00057 1.94132 A27 1.86569 0.00012 0.00004 0.00031 0.00034 1.86604 A28 2.22381 -0.00009 -0.00025 -0.00033 -0.00058 2.22323 A29 2.19354 -0.00003 0.00025 -0.00004 0.00021 2.19375 A30 1.98389 0.00001 0.00012 0.00047 0.00059 1.98448 A31 2.15197 -0.00008 0.00017 -0.00058 -0.00040 2.15157 A32 2.16654 0.00062 -0.00139 0.00352 0.00214 2.16868 A33 1.96464 -0.00054 0.00122 -0.00296 -0.00174 1.96290 A34 2.20794 0.00001 -0.00043 0.00037 -0.00006 2.20788 A35 2.03392 -0.00005 -0.00029 -0.00005 -0.00034 2.03358 A36 2.04129 0.00004 0.00072 -0.00032 0.00041 2.04169 A37 2.03741 0.00005 -0.00104 0.00233 0.00129 2.03870 A38 2.15484 0.00021 0.00015 -0.00075 -0.00061 2.15423 A39 2.11994 -0.00029 0.00038 -0.00012 0.00025 2.12019 A40 2.00839 0.00009 -0.00052 0.00089 0.00037 2.00876 A41 2.13208 0.00024 0.00003 0.00005 0.00001 2.13209 A42 2.11588 0.00010 0.00015 0.00031 0.00038 2.11626 A43 2.03462 -0.00034 -0.00046 -0.00030 -0.00084 2.03377 A44 1.91245 0.00018 -0.00053 0.00135 0.00082 1.91327 A45 1.91082 -0.00002 0.00045 -0.00029 0.00017 1.91099 A46 1.92452 -0.00024 0.00041 -0.00158 -0.00117 1.92335 A47 1.91107 0.00001 0.00013 0.00030 0.00043 1.91151 A48 1.89638 -0.00004 -0.00045 -0.00016 -0.00060 1.89578 A49 1.90848 0.00011 -0.00002 0.00038 0.00036 1.90884 A50 1.92665 -0.00002 -0.00010 -0.00009 -0.00019 1.92646 A51 1.92793 0.00014 0.00021 0.00083 0.00104 1.92897 A52 1.92417 -0.00001 0.00050 -0.00035 0.00016 1.92433 A53 1.89309 -0.00005 -0.00024 -0.00015 -0.00038 1.89271 A54 1.89599 -0.00000 -0.00002 -0.00031 -0.00033 1.89566 A55 1.89520 -0.00005 -0.00038 0.00004 -0.00033 1.89487 D1 1.08652 -0.00001 0.00011 -0.00012 -0.00001 1.08650 D2 -3.11671 -0.00000 -0.00003 0.00002 -0.00000 -3.11672 D3 -1.00903 -0.00002 -0.00020 -0.00027 -0.00047 -1.00950 D4 -3.09373 -0.00001 0.00048 -0.00014 0.00034 -3.09339 D5 -1.01377 -0.00000 0.00035 0.00000 0.00035 -1.01342 D6 1.09391 -0.00002 0.00017 -0.00029 -0.00011 1.09379 D7 -1.05161 0.00002 0.00005 0.00047 0.00052 -1.05109 D8 1.02835 0.00002 -0.00009 0.00062 0.00053 1.02888 D9 3.13603 0.00001 -0.00027 0.00033 0.00006 3.13609 D10 -0.87631 0.00008 0.01742 0.00587 0.02329 -0.85302 D11 -3.01830 0.00003 0.01735 0.00541 0.02275 -2.99554 D12 1.26701 0.00006 0.01753 0.00561 0.02315 1.29016 D13 -0.72778 -0.00005 -0.00054 -0.00301 -0.00355 -0.73132 D14 2.56758 -0.00005 0.00205 -0.00445 -0.00240 2.56518 D15 1.41899 -0.00008 -0.00018 -0.00310 -0.00328 1.41571 D16 -1.56883 -0.00008 0.00240 -0.00454 -0.00214 -1.57097 D17 -2.81869 -0.00009 -0.00027 -0.00362 -0.00389 -2.82258 D18 0.47667 -0.00009 0.00232 -0.00506 -0.00275 0.47392 D19 -3.13861 0.00003 -0.00043 0.00225 0.00182 -3.13679 D20 0.00316 0.00002 0.00151 -0.00014 0.00138 0.00454 D21 0.00153 0.00002 -0.00147 0.00472 0.00325 0.00478 D22 -3.13989 0.00002 0.00047 0.00233 0.00281 -3.13708 D23 0.00103 -0.00004 -0.00074 0.00051 -0.00023 0.00080 D24 3.13247 -0.00002 -0.00080 0.00119 0.00039 3.13286 D25 -3.13926 -0.00003 0.00018 -0.00169 -0.00151 -3.14077 D26 -0.00783 -0.00002 0.00012 -0.00101 -0.00089 -0.00871 D27 -3.13787 -0.00007 0.00016 -0.00013 0.00003 -3.13783 D28 -0.00004 0.00001 0.00143 -0.00105 0.00038 0.00034 D29 0.00357 -0.00007 -0.00159 0.00203 0.00043 0.00400 D30 3.14139 0.00001 -0.00032 0.00110 0.00078 -3.14101 D31 3.12531 -0.00002 0.00051 -0.00304 -0.00253 3.12278 D32 0.00114 -0.00000 -0.00208 0.00105 -0.00103 0.00011 D33 -0.01616 -0.00002 0.00189 -0.00473 -0.00284 -0.01900 D34 -3.14033 -0.00001 -0.00070 -0.00064 -0.00134 3.14152 D35 0.01031 0.00013 0.00062 0.00149 0.00211 0.01242 D36 -3.12785 0.00005 -0.00053 0.00233 0.00180 -3.12605 D37 -3.03159 -0.00016 0.00288 -0.00601 -0.00313 -3.03472 D38 -0.02136 -0.00014 0.00064 -0.00470 -0.00405 -0.02541 D39 3.02403 0.00012 -0.00403 0.00737 0.00334 3.02737 D40 -0.13460 0.00010 -0.00151 0.00337 0.00186 -0.13274 D41 0.02366 0.00010 -0.00165 0.00598 0.00434 0.02800 D42 -3.13497 0.00008 0.00087 0.00198 0.00285 -3.13212 D43 -0.00961 -0.00001 0.00142 -0.00214 -0.00072 -0.01033 D44 -3.13067 0.00001 -0.00162 0.00267 0.00105 -3.12962 D45 0.01368 -0.00001 -0.00043 0.00240 0.00197 0.01565 D46 -3.13769 0.00011 0.00129 0.00103 0.00231 -3.13538 D47 -0.01048 0.00003 0.00022 -0.00182 -0.00160 -0.01208 D48 3.14131 0.00002 0.00028 -0.00250 -0.00221 3.13909 D49 3.13987 -0.00008 -0.00130 -0.00062 -0.00192 3.13795 D50 0.00847 -0.00010 -0.00124 -0.00130 -0.00254 0.00594 D51 0.13321 -0.00005 -0.00655 -0.00413 -0.01068 0.12253 D52 -3.01723 0.00006 -0.00500 -0.00537 -0.01037 -3.02760 D53 -3.10813 -0.00010 -0.00302 -0.00070 -0.00372 -3.11185 D54 0.03850 -0.00024 -0.00425 -0.00477 -0.00902 0.02948 D55 0.00283 -0.00002 -0.00881 0.00559 -0.00322 -0.00039 D56 -3.09992 0.00001 0.00545 0.00381 0.00926 -3.09065 D57 3.13968 0.00010 -0.00766 0.00943 0.00176 3.14144 D58 0.03693 0.00014 0.00661 0.00764 0.01425 0.05119 D59 2.21934 0.00007 0.01425 -0.00040 0.01385 2.23319 D60 0.12318 -0.00004 0.01414 -0.00142 0.01271 0.13589 D61 -1.97729 -0.00001 0.01362 -0.00072 0.01290 -1.96439 D62 -0.95939 0.00005 0.00062 0.00132 0.00194 -0.95745 D63 -3.05556 -0.00007 0.00050 0.00030 0.00081 -3.05475 D64 1.12716 -0.00004 -0.00001 0.00100 0.00099 1.12815 D65 -2.12160 -0.00002 -0.00737 -0.00470 -0.01206 -2.13367 D66 2.06793 -0.00003 -0.00714 -0.00500 -0.01214 2.05579 D67 -0.02675 -0.00005 -0.00714 -0.00536 -0.01249 -0.03925 D68 1.05676 0.00000 0.00613 -0.00640 -0.00026 1.05650 D69 -1.03689 -0.00001 0.00635 -0.00669 -0.00034 -1.03723 D70 -3.13158 -0.00002 0.00636 -0.00706 -0.00070 -3.13227 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.039765 0.001800 NO RMS Displacement 0.010455 0.001200 NO Predicted change in Energy=-9.523861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.886830 -4.678223 0.794225 2 6 0 7.225159 -5.954958 1.545975 3 8 0 6.303669 -4.944337 -0.451193 4 6 0 4.491203 -0.789210 2.480753 5 6 0 4.791783 -2.177023 2.278693 6 6 0 4.214759 -3.419865 2.644871 7 7 0 4.911966 -4.406185 2.193981 8 7 0 5.970092 -3.858709 1.535899 9 6 0 5.911811 -2.520900 1.552225 10 7 0 6.808220 -1.683572 0.977043 11 6 0 6.533082 -0.429632 1.147477 12 7 0 5.457569 0.008442 1.852835 13 1 0 7.774973 -4.074531 0.660536 14 1 0 7.956367 -6.526467 0.980189 15 1 0 7.651446 -5.726169 2.515346 16 1 0 6.338120 -6.556346 1.685094 17 1 0 6.824403 -5.586946 -0.913420 18 7 0 7.289494 0.600260 0.652466 19 1 0 3.327255 -3.595397 3.217385 20 1 0 5.336483 0.995608 1.926689 21 8 0 3.583129 -0.282775 3.075953 22 6 0 8.253284 0.284419 -0.135458 23 7 0 9.086627 1.171468 -0.662731 24 1 0 8.439051 -0.739428 -0.414855 25 6 0 8.976497 2.591948 -0.389539 26 6 0 10.118894 0.770533 -1.595079 27 1 0 9.935253 2.974202 -0.056709 28 1 0 8.238963 2.754023 0.377169 29 1 0 8.684143 3.124931 -1.288634 30 1 0 11.096182 1.059677 -1.223836 31 1 0 9.964557 1.242854 -2.559674 32 1 0 10.104738 -0.301691 -1.730678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519752 0.000000 3 O 1.400699 2.420574 0.000000 4 C 4.869069 5.918892 5.398743 0.000000 5 C 3.584532 4.553129 4.170863 1.434295 0.000000 6 C 3.485443 4.086169 4.034001 2.650227 1.418344 7 N 2.435859 2.858229 3.037003 3.652642 2.234006 8 N 1.435999 2.443267 2.288754 3.535773 2.183626 9 C 2.485814 3.676639 3.168641 2.424674 1.378575 10 N 3.001256 4.329233 3.595416 2.903377 2.450266 11 C 4.277902 5.582740 4.794887 2.464993 2.713880 12 N 5.012811 6.227413 5.527608 1.401568 2.323980 13 H 1.082181 2.149954 2.038931 4.988955 3.888237 14 H 2.143477 1.086923 2.698777 6.868419 5.533386 15 H 2.155246 1.083395 3.350838 5.861902 4.564001 16 H 2.149901 1.080676 2.676467 6.107703 4.682092 17 H 1.935387 2.518861 0.947504 6.323172 5.093986 18 N 5.295717 6.616145 5.738682 3.619902 4.073877 19 H 4.440135 4.853328 4.912957 3.126034 2.244498 20 H 5.989859 7.212655 6.470913 2.051112 3.238239 21 O 5.953208 6.912226 6.447655 1.198055 2.384249 22 C 5.230614 6.543247 5.589327 4.706431 4.885571 23 N 6.417220 7.689564 6.722550 5.902853 6.189512 24 H 4.402882 5.702643 4.716189 4.896175 4.756515 25 C 7.656591 8.936610 7.996462 6.307826 6.882905 26 C 6.770816 7.966940 6.965928 7.121524 7.216114 27 H 8.281098 9.468004 8.720509 7.087994 7.644900 28 H 7.565745 8.845352 7.980997 5.570034 6.309839 29 H 8.273926 9.623306 8.454647 6.863638 7.482447 30 H 7.396940 8.477132 7.720968 7.795391 7.905023 31 H 7.468614 8.727494 7.491938 7.713157 7.865300 32 H 5.990334 7.140578 6.135094 7.034600 6.915158 6 7 8 9 10 6 C 0.000000 7 N 1.289273 0.000000 8 N 2.122167 1.361041 0.000000 9 C 2.209524 2.228417 1.339177 0.000000 10 N 3.538701 3.534026 2.397082 1.354807 0.000000 11 C 4.069189 4.419973 3.496627 2.218829 1.295034 12 N 3.731647 4.461278 3.913820 2.587329 2.335419 13 H 4.128110 3.264699 2.017532 2.584618 2.598359 14 H 5.140211 3.903494 3.372096 4.533431 4.977135 15 H 4.140849 3.057840 2.696975 3.771959 4.406812 16 H 3.907345 2.629842 2.726710 4.060076 4.946337 17 H 4.916087 3.835043 3.117019 4.038919 4.337100 18 N 5.439216 5.752686 4.733253 3.528345 2.356451 19 H 1.070630 2.053300 3.143456 3.256875 4.559751 20 H 4.611990 5.425037 4.911066 3.582883 3.200913 21 O 3.228950 4.421107 4.566909 3.571233 4.094981 22 C 6.145049 6.212283 5.017162 4.024995 2.683068 23 N 7.466972 7.529862 6.312642 5.349680 4.003905 24 H 5.864410 5.717645 4.430701 3.664695 2.342732 25 C 8.247647 8.495226 7.372704 6.269288 4.984881 26 C 8.390197 8.262414 6.960277 6.199887 4.857880 27 H 8.994814 9.207016 8.059006 6.998065 5.704545 28 H 7.710615 8.101747 7.086513 5.883980 4.700971 29 H 8.847724 9.114584 8.007203 6.901574 5.636851 30 H 9.076738 8.933178 7.621251 6.885112 5.545801 31 H 9.049221 8.946371 7.665208 6.891902 5.570889 32 H 7.972470 7.695109 6.357531 5.769141 4.484237 11 12 13 14 15 11 C 0.000000 12 N 1.358737 0.000000 13 H 3.881326 4.843821 0.000000 14 H 6.262995 7.050569 2.479329 0.000000 15 H 5.583467 6.175579 2.486661 1.757885 0.000000 16 H 6.153345 6.625703 3.045270 1.765363 1.761629 17 H 5.561479 6.389739 2.380823 2.397873 3.529846 18 N 1.370355 2.268718 4.699939 7.165358 6.604925 19 H 4.958217 4.403169 5.152596 5.918184 4.871517 20 H 2.017506 0.997303 5.766774 8.021300 7.133572 21 O 3.527436 2.257067 6.146804 7.905765 6.818799 22 C 2.261611 3.441728 4.456774 6.908038 6.596676 23 N 3.515817 4.566264 5.567044 7.952036 7.728992 24 H 2.483862 3.819811 3.566564 5.972348 5.837292 25 C 4.178833 4.907708 6.854798 9.276977 8.909836 26 C 4.671194 5.847806 5.835786 8.034595 8.074095 27 H 4.960939 5.700153 7.407151 9.759808 9.355624 28 H 3.693111 4.177554 6.850163 9.304353 8.765309 29 H 4.816287 5.476506 7.513861 9.941162 9.689102 30 H 5.353789 6.508837 6.398545 8.500926 8.479115 31 H 5.321203 6.427048 6.590798 8.770735 8.926006 32 H 4.588777 5.876557 5.037860 7.121245 7.312477 16 17 18 19 20 16 H 0.000000 17 H 2.815756 0.000000 18 N 7.293040 6.399205 0.000000 19 H 4.492265 5.767136 6.315195 0.000000 20 H 7.621919 7.321894 2.365205 5.174961 0.000000 21 O 6.991577 7.386147 4.515548 3.325498 2.455467 22 C 7.333370 6.092606 1.284317 7.110576 3.642247 23 N 8.531453 7.131386 2.299068 8.423104 4.560658 24 H 6.531479 5.133623 2.062867 6.890587 4.256654 25 C 9.744558 8.473503 2.810441 9.121792 4.600317 26 C 8.873383 7.192764 3.617452 9.399336 5.943480 27 H 10.334630 9.149021 3.624717 9.876486 5.384922 28 H 9.592020 8.557942 2.369806 8.515096 3.730607 29 H 10.395865 8.916065 3.476620 9.703777 5.106775 30 H 9.439536 7.907089 4.268777 10.087140 6.565367 31 H 9.591487 7.695251 4.229271 10.041756 6.450399 32 H 8.060745 6.273948 3.797169 9.014772 6.147810 21 22 23 24 25 21 O 0.000000 22 C 5.696070 0.000000 23 N 6.810365 1.326399 0.000000 24 H 5.997853 1.077421 2.032812 0.000000 25 C 7.025816 2.431519 1.450698 3.374545 0.000000 26 C 8.102111 2.418119 1.447617 2.548486 2.464944 27 H 7.795572 3.173351 2.082613 4.019694 1.084484 28 H 6.179189 2.522288 2.074707 3.587693 1.076135 29 H 7.528773 3.095798 2.090398 3.969488 1.085318 30 H 8.759928 3.141284 2.089414 3.309317 2.745354 31 H 8.649304 3.118313 2.091470 3.294975 2.739672 32 H 8.101570 2.513192 2.085008 2.167376 3.383005 26 27 28 29 30 26 C 0.000000 27 H 2.693783 0.000000 28 H 3.370183 1.764689 0.000000 29 H 2.774096 1.762281 1.763706 0.000000 30 H 1.084675 2.524945 3.687510 3.176068 0.000000 31 H 1.085058 3.043560 3.726440 2.607147 1.760282 32 H 1.080856 3.682712 4.154699 3.735670 1.758742 31 32 31 H 0.000000 32 H 1.758552 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253836 -2.049958 -0.075344 2 6 0 3.371602 -2.646942 -0.914305 3 8 0 2.345874 -2.435823 1.268008 4 6 0 0.808011 2.597390 0.064607 5 6 0 1.722943 1.493847 0.016706 6 6 0 3.130766 1.321781 0.028038 7 7 0 3.446475 0.073687 -0.041353 8 7 0 2.274763 -0.614701 -0.116497 9 6 0 1.222433 0.211745 -0.061861 10 7 0 -0.079158 -0.162108 -0.101831 11 6 0 -0.908071 0.831356 -0.046647 12 7 0 -0.512473 2.129240 0.025227 13 1 0 1.289973 -2.338985 -0.473525 14 1 0 3.296644 -3.731186 -0.900279 15 1 0 3.295761 -2.316055 -1.943142 16 1 0 4.334832 -2.354631 -0.521107 17 1 0 2.464378 -3.374445 1.320051 18 7 0 -2.271985 0.699850 -0.064435 19 1 0 3.889998 2.074742 0.081571 20 1 0 -1.230991 2.819919 0.061386 21 8 0 1.031063 3.772735 0.129004 22 6 0 -2.739627 -0.494611 -0.000833 23 7 0 -4.035392 -0.775133 -0.041282 24 1 0 -2.089747 -1.349109 0.090401 25 6 0 -5.045879 0.258734 -0.161942 26 6 0 -4.514266 -2.134252 0.096818 27 1 0 -5.711956 0.022728 -0.984590 28 1 0 -4.569951 1.206369 -0.345100 29 1 0 -5.630306 0.319870 0.750540 30 1 0 -5.101207 -2.417833 -0.770131 31 1 0 -5.137687 -2.230035 0.979724 32 1 0 -3.681347 -2.817041 0.187889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5874699 0.2601167 0.1865681 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.5391352598 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000159 -0.000070 -0.000477 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261034681 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020236 0.000043456 0.000091624 2 6 0.000040817 0.000036235 0.000012299 3 8 0.000081827 -0.000082220 -0.000057165 4 6 0.000141688 0.000106881 0.000014239 5 6 -0.000119941 -0.000013898 -0.000153396 6 6 0.000035060 0.000027937 0.000169937 7 7 0.000021245 -0.000002802 -0.000015118 8 7 -0.000244293 0.000014257 -0.000388110 9 6 0.000382463 0.000118351 0.000455375 10 7 -0.000023547 -0.000181438 -0.000228782 11 6 0.000622198 0.000225802 0.000076677 12 7 -0.000446411 -0.000093514 0.000045834 13 1 -0.000051687 0.000040204 -0.000049848 14 1 -0.000010069 0.000010062 0.000009036 15 1 0.000000015 0.000001517 -0.000006148 16 1 -0.000013350 -0.000001276 0.000004445 17 1 -0.000066032 -0.000028295 0.000015398 18 7 -0.000024394 -0.000378937 -0.000133596 19 1 -0.000022935 -0.000007663 -0.000035068 20 1 0.000004485 0.000034962 -0.000031189 21 8 0.000013668 -0.000042220 -0.000063447 22 6 -0.000239227 0.000101439 0.000357162 23 7 0.000049751 -0.000069339 -0.000039969 24 1 -0.000227822 -0.000013525 0.000016208 25 6 -0.000054976 0.000248645 0.000019542 26 6 0.000144081 -0.000001849 -0.000022247 27 1 0.000012180 -0.000095207 -0.000038199 28 1 0.000049404 -0.000041846 -0.000078594 29 1 0.000012518 0.000023156 0.000011595 30 1 -0.000042471 0.000030600 -0.000002838 31 1 -0.000039431 -0.000015044 0.000008667 32 1 -0.000005049 0.000005572 0.000035677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622198 RMS 0.000144532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563360 RMS 0.000096669 Search for a local minimum. Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 DE= -1.01D-05 DEPred=-9.52D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 1.7590D+00 1.7544D-01 Trust test= 1.06D+00 RLast= 5.85D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00230 0.00297 0.00621 0.00883 Eigenvalues --- 0.01107 0.01179 0.01288 0.01424 0.01522 Eigenvalues --- 0.01792 0.01971 0.02130 0.02161 0.02625 Eigenvalues --- 0.03061 0.03758 0.05187 0.05243 0.05391 Eigenvalues --- 0.05515 0.05648 0.06340 0.06600 0.07420 Eigenvalues --- 0.07447 0.07493 0.07670 0.08469 0.10504 Eigenvalues --- 0.15693 0.15831 0.15901 0.15984 0.15998 Eigenvalues --- 0.16004 0.16008 0.16014 0.16070 0.16168 Eigenvalues --- 0.16198 0.16298 0.17816 0.17998 0.20193 Eigenvalues --- 0.22613 0.23800 0.24269 0.24667 0.24768 Eigenvalues --- 0.24977 0.25032 0.25159 0.26440 0.27522 Eigenvalues --- 0.27982 0.28275 0.32842 0.33453 0.33496 Eigenvalues --- 0.33653 0.33680 0.33895 0.33975 0.33996 Eigenvalues --- 0.34079 0.34141 0.34341 0.34604 0.35935 Eigenvalues --- 0.36839 0.37423 0.37694 0.38594 0.40634 Eigenvalues --- 0.41388 0.43570 0.44098 0.46396 0.47335 Eigenvalues --- 0.48093 0.48306 0.50149 0.51768 0.58369 Eigenvalues --- 0.62264 0.69437 0.72199 0.83800 1.14714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 RFO step: Lambda=-8.95204757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27601 -0.09579 -0.42713 0.24691 Iteration 1 RMS(Cart)= 0.00524524 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87192 -0.00003 0.00010 -0.00014 -0.00003 2.87188 R2 2.64694 0.00005 0.00005 0.00000 0.00005 2.64699 R3 2.71364 -0.00002 -0.00006 0.00001 -0.00005 2.71359 R4 2.04503 -0.00001 -0.00007 -0.00001 -0.00008 2.04494 R5 2.05399 -0.00002 -0.00002 -0.00001 -0.00003 2.05396 R6 2.04732 -0.00001 -0.00002 -0.00001 -0.00003 2.04729 R7 2.04218 0.00001 0.00001 0.00004 0.00006 2.04224 R8 1.79052 -0.00002 -0.00006 -0.00010 -0.00016 1.79036 R9 2.71043 -0.00004 -0.00004 -0.00004 -0.00008 2.71034 R10 2.64858 -0.00019 -0.00046 -0.00023 -0.00070 2.64788 R11 2.26400 -0.00006 -0.00003 -0.00002 -0.00005 2.26395 R12 2.68028 -0.00001 -0.00004 -0.00000 -0.00004 2.68024 R13 2.60513 0.00005 -0.00023 0.00008 -0.00015 2.60498 R14 2.43637 0.00001 0.00001 0.00005 0.00006 2.43644 R15 2.02320 0.00000 -0.00003 0.00003 0.00001 2.02321 R16 2.57200 0.00000 -0.00010 0.00005 -0.00004 2.57195 R17 2.53068 -0.00003 0.00002 -0.00008 -0.00007 2.53061 R18 2.56021 -0.00008 0.00000 -0.00002 -0.00002 2.56020 R19 2.44726 0.00009 -0.00030 0.00021 -0.00009 2.44717 R20 2.56764 0.00022 0.00028 0.00022 0.00050 2.56814 R21 2.58960 -0.00040 0.00012 -0.00051 -0.00039 2.58920 R22 1.88463 0.00003 0.00001 -0.00001 0.00000 1.88463 R23 2.42701 -0.00046 -0.00005 -0.00043 -0.00047 2.42654 R24 2.50653 0.00018 0.00064 -0.00034 0.00030 2.50684 R25 2.03603 -0.00003 0.00015 -0.00027 -0.00012 2.03591 R26 2.74142 0.00011 0.00021 0.00005 0.00026 2.74168 R27 2.73560 0.00002 0.00001 0.00002 0.00003 2.73563 R28 2.04938 -0.00003 -0.00006 -0.00001 -0.00007 2.04931 R29 2.03360 -0.00010 -0.00006 -0.00013 -0.00020 2.03340 R30 2.05095 -0.00000 0.00005 -0.00002 0.00004 2.05099 R31 2.04974 -0.00003 -0.00012 0.00003 -0.00009 2.04964 R32 2.05046 -0.00001 0.00010 -0.00001 0.00009 2.05055 R33 2.04252 -0.00001 0.00009 -0.00016 -0.00007 2.04245 A1 1.95292 -0.00004 0.00013 -0.00032 -0.00018 1.95274 A2 1.94558 -0.00008 0.00005 -0.00031 -0.00027 1.94532 A3 1.92522 0.00003 0.00005 0.00004 0.00010 1.92531 A4 1.87744 0.00010 0.00008 0.00033 0.00041 1.87785 A5 1.91540 -0.00001 -0.00011 0.00007 -0.00004 1.91536 A6 1.84354 0.00000 -0.00023 0.00023 0.00001 1.84355 A7 1.91134 0.00000 0.00006 0.00006 0.00012 1.91146 A8 1.93134 -0.00000 0.00002 -0.00015 -0.00013 1.93121 A9 1.92672 -0.00000 -0.00005 -0.00001 -0.00006 1.92666 A10 1.88819 0.00000 -0.00006 0.00005 -0.00001 1.88818 A11 1.90350 0.00000 0.00012 0.00004 0.00016 1.90365 A12 1.90213 0.00000 -0.00009 0.00002 -0.00007 1.90206 A13 1.91112 0.00005 0.00012 0.00015 0.00027 1.91140 A14 1.92097 0.00000 0.00004 0.00008 0.00012 1.92109 A15 2.26249 -0.00002 -0.00025 -0.00014 -0.00040 2.26210 A16 2.09972 0.00002 0.00021 0.00006 0.00027 2.09999 A17 2.38363 -0.00005 -0.00003 -0.00014 -0.00017 2.38345 A18 2.07815 0.00002 0.00011 -0.00012 -0.00001 2.07814 A19 1.82141 0.00003 -0.00008 0.00026 0.00018 1.82159 A20 1.93914 -0.00003 0.00007 -0.00033 -0.00026 1.93888 A21 2.23822 0.00002 -0.00010 0.00014 0.00003 2.23825 A22 2.10582 0.00001 0.00003 0.00019 0.00023 2.10605 A23 1.85645 0.00002 -0.00007 0.00027 0.00020 1.85665 A24 2.11354 -0.00005 -0.00005 0.00009 0.00004 2.11357 A25 2.21954 0.00005 0.00009 0.00038 0.00048 2.22002 A26 1.94132 0.00001 -0.00005 -0.00004 -0.00009 1.94123 A27 1.86604 -0.00003 0.00011 -0.00007 0.00004 1.86607 A28 2.22323 0.00007 -0.00013 0.00011 -0.00002 2.22321 A29 2.19375 -0.00004 0.00004 -0.00001 0.00003 2.19378 A30 1.98448 -0.00011 0.00004 0.00000 0.00004 1.98452 A31 2.15157 0.00002 0.00005 -0.00022 -0.00017 2.15140 A32 2.16868 -0.00010 0.00004 -0.00013 -0.00009 2.16859 A33 1.96290 0.00007 -0.00010 0.00036 0.00027 1.96317 A34 2.20788 -0.00001 -0.00011 0.00014 0.00003 2.20791 A35 2.03358 0.00003 -0.00002 -0.00004 -0.00006 2.03352 A36 2.04169 -0.00002 0.00013 -0.00010 0.00003 2.04172 A37 2.03870 -0.00056 -0.00005 -0.00031 -0.00036 2.03834 A38 2.15423 0.00034 0.00057 0.00002 0.00059 2.15481 A39 2.12019 -0.00037 -0.00033 -0.00049 -0.00083 2.11937 A40 2.00876 0.00002 -0.00024 0.00048 0.00024 2.00900 A41 2.13209 0.00017 0.00020 0.00000 0.00015 2.13223 A42 2.11626 -0.00004 -0.00024 0.00033 0.00004 2.11630 A43 2.03377 -0.00013 -0.00019 -0.00022 -0.00046 2.03331 A44 1.91327 -0.00015 -0.00002 -0.00048 -0.00050 1.91277 A45 1.91099 -0.00002 0.00020 -0.00029 -0.00009 1.91090 A46 1.92335 0.00007 -0.00021 0.00041 0.00020 1.92355 A47 1.91151 0.00007 0.00008 0.00026 0.00035 1.91185 A48 1.89578 0.00002 -0.00013 0.00007 -0.00005 1.89572 A49 1.90884 0.00000 0.00007 0.00003 0.00011 1.90894 A50 1.92646 -0.00003 -0.00045 0.00030 -0.00015 1.92631 A51 1.92897 -0.00003 0.00054 -0.00027 0.00027 1.92924 A52 1.92433 -0.00002 0.00020 -0.00033 -0.00013 1.92419 A53 1.89271 0.00003 -0.00007 0.00008 0.00001 1.89272 A54 1.89566 0.00003 -0.00018 0.00014 -0.00004 1.89562 A55 1.89487 0.00003 -0.00005 0.00010 0.00005 1.89492 D1 1.08650 -0.00002 -0.00011 -0.00035 -0.00046 1.08604 D2 -3.11672 -0.00002 -0.00013 -0.00035 -0.00048 -3.11720 D3 -1.00950 -0.00002 -0.00026 -0.00043 -0.00069 -1.01019 D4 -3.09339 0.00002 0.00012 -0.00037 -0.00025 -3.09364 D5 -1.01342 0.00002 0.00009 -0.00037 -0.00027 -1.01369 D6 1.09379 0.00002 -0.00003 -0.00045 -0.00048 1.09331 D7 -1.05109 -0.00001 -0.00010 -0.00024 -0.00034 -1.05143 D8 1.02888 -0.00001 -0.00012 -0.00024 -0.00037 1.02851 D9 3.13609 -0.00001 -0.00025 -0.00032 -0.00057 3.13552 D10 -0.85302 0.00001 0.00901 0.00163 0.01065 -0.84237 D11 -2.99554 0.00007 0.00882 0.00200 0.01082 -2.98472 D12 1.29016 0.00002 0.00910 0.00152 0.01061 1.30077 D13 -0.73132 -0.00002 -0.00182 -0.00201 -0.00383 -0.73515 D14 2.56518 -0.00011 -0.00186 -0.00575 -0.00761 2.55757 D15 1.41571 -0.00005 -0.00157 -0.00238 -0.00395 1.41176 D16 -1.57097 -0.00014 -0.00161 -0.00612 -0.00773 -1.57870 D17 -2.82258 -0.00002 -0.00177 -0.00204 -0.00381 -2.82639 D18 0.47392 -0.00010 -0.00182 -0.00577 -0.00759 0.46633 D19 -3.13679 0.00000 0.00027 0.00058 0.00085 -3.13594 D20 0.00454 0.00001 0.00053 0.00047 0.00099 0.00553 D21 0.00478 -0.00004 -0.00001 -0.00006 -0.00008 0.00470 D22 -3.13708 -0.00004 0.00024 -0.00017 0.00007 -3.13701 D23 0.00080 -0.00005 -0.00058 -0.00085 -0.00143 -0.00062 D24 3.13286 -0.00003 -0.00019 -0.00023 -0.00043 3.13243 D25 -3.14077 -0.00001 -0.00032 -0.00028 -0.00060 -3.14137 D26 -0.00871 0.00001 0.00006 0.00034 0.00040 -0.00831 D27 -3.13783 -0.00006 -0.00070 -0.00033 -0.00103 -3.13886 D28 0.00034 0.00001 0.00020 -0.00024 -0.00003 0.00031 D29 0.00400 -0.00007 -0.00093 -0.00023 -0.00116 0.00284 D30 -3.14101 0.00000 -0.00003 -0.00014 -0.00016 -3.14118 D31 3.12278 0.00010 0.00024 0.00184 0.00208 3.12486 D32 0.00011 -0.00001 -0.00050 -0.00004 -0.00054 -0.00043 D33 -0.01900 0.00011 0.00043 0.00176 0.00219 -0.01681 D34 3.14152 -0.00000 -0.00032 -0.00012 -0.00044 3.14108 D35 0.01242 0.00001 0.00102 -0.00136 -0.00034 0.01208 D36 -3.12605 -0.00006 0.00020 -0.00145 -0.00125 -3.12730 D37 -3.03472 -0.00001 -0.00080 -0.00065 -0.00145 -3.03617 D38 -0.02541 0.00007 -0.00075 0.00257 0.00182 -0.02359 D39 3.02737 -0.00004 0.00021 0.00070 0.00091 3.02828 D40 -0.13274 0.00007 0.00094 0.00255 0.00348 -0.12926 D41 0.02800 -0.00011 0.00017 -0.00273 -0.00256 0.02543 D42 -3.13212 -0.00000 0.00089 -0.00089 0.00001 -3.13211 D43 -0.01033 0.00005 0.00038 -0.00011 0.00027 -0.01006 D44 -3.12962 -0.00009 -0.00050 -0.00232 -0.00283 -3.13245 D45 0.01565 -0.00008 -0.00036 -0.00024 -0.00060 0.01505 D46 -3.13538 0.00008 -0.00068 0.00132 0.00064 -3.13473 D47 -0.01208 0.00009 0.00054 0.00079 0.00133 -0.01075 D48 3.13909 0.00008 0.00015 0.00018 0.00033 3.13942 D49 3.13795 -0.00005 0.00083 -0.00060 0.00022 3.13817 D50 0.00594 -0.00007 0.00044 -0.00122 -0.00078 0.00516 D51 0.12253 -0.00004 -0.00462 0.00306 -0.00155 0.12097 D52 -3.02760 0.00011 -0.00491 0.00448 -0.00043 -3.02803 D53 -3.11185 -0.00003 -0.00120 0.00046 -0.00074 -3.11259 D54 0.02948 0.00005 -0.00261 0.00171 -0.00090 0.02858 D55 -0.00039 -0.00001 -0.00362 -0.00145 -0.00507 -0.00546 D56 -3.09065 -0.00001 0.00534 -0.00409 0.00125 -3.08940 D57 3.14144 -0.00008 -0.00229 -0.00262 -0.00491 3.13653 D58 0.05119 -0.00009 0.00667 -0.00527 0.00140 0.05259 D59 2.23319 -0.00000 0.00552 -0.00046 0.00506 2.23825 D60 0.13589 0.00001 0.00531 -0.00031 0.00500 0.14089 D61 -1.96439 -0.00002 0.00522 -0.00041 0.00481 -1.95958 D62 -0.95745 0.00000 -0.00305 0.00209 -0.00096 -0.95841 D63 -3.05475 0.00002 -0.00326 0.00224 -0.00102 -3.05577 D64 1.12815 -0.00002 -0.00334 0.00213 -0.00121 1.12694 D65 -2.13367 -0.00002 -0.00969 -0.00156 -0.01124 -2.14491 D66 2.05579 -0.00002 -0.00965 -0.00167 -0.01132 2.04447 D67 -0.03925 -0.00002 -0.01007 -0.00141 -0.01147 -0.05072 D68 1.05650 -0.00004 -0.00121 -0.00407 -0.00528 1.05122 D69 -1.03723 -0.00003 -0.00117 -0.00419 -0.00536 -1.04260 D70 -3.13227 -0.00003 -0.00159 -0.00392 -0.00551 -3.13779 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.024229 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-4.418199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.884936 -4.677686 0.790234 2 6 0 7.227242 -5.952031 1.544197 3 8 0 6.299783 -4.948023 -0.453369 4 6 0 4.492070 -0.789373 2.482429 5 6 0 4.792000 -2.177049 2.278771 6 6 0 4.213988 -3.419907 2.643251 7 7 0 4.910292 -4.405980 2.190336 8 7 0 5.968347 -3.858390 1.532280 9 6 0 5.912201 -2.520579 1.552555 10 7 0 6.809062 -1.682979 0.978493 11 6 0 6.534372 -0.429151 1.150113 12 7 0 5.458186 0.008493 1.855218 13 1 0 7.771570 -4.072598 0.653224 14 1 0 7.958049 -6.523727 0.978110 15 1 0 7.655473 -5.720071 2.511941 16 1 0 6.341465 -6.554454 1.687063 17 1 0 6.815494 -5.597597 -0.911295 18 7 0 7.290892 0.600708 0.655770 19 1 0 3.326130 -3.595541 3.215194 20 1 0 5.337171 0.995602 1.929955 21 8 0 3.583810 -0.283645 3.077894 22 6 0 8.255095 0.284638 -0.131148 23 7 0 9.088926 1.171095 -0.659051 24 1 0 8.440789 -0.739583 -0.408972 25 6 0 8.975175 2.592703 -0.392579 26 6 0 10.120720 0.769232 -1.591547 27 1 0 9.933403 2.978671 -0.062647 28 1 0 8.237996 2.756351 0.373991 29 1 0 8.680692 3.120766 -1.293904 30 1 0 11.097183 1.068021 -1.225959 31 1 0 9.960172 1.232240 -2.559690 32 1 0 10.113315 -0.304155 -1.717856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519734 0.000000 3 O 1.400726 2.420430 0.000000 4 C 4.869118 5.917304 5.401953 0.000000 5 C 3.584593 4.551977 4.173283 1.434252 0.000000 6 C 3.485634 4.086475 4.034195 2.650076 1.418322 7 N 2.435843 2.859376 3.035403 3.652407 2.233819 8 N 1.435972 2.443009 2.289094 3.535681 2.183563 9 C 2.486053 3.674816 3.172764 2.424564 1.378496 10 N 3.001577 4.326627 3.601403 2.903240 2.450176 11 C 4.278137 5.580106 4.800666 2.464918 2.713831 12 N 5.012991 6.225282 5.532170 1.401200 2.323746 13 H 1.082137 2.149975 2.038890 4.988053 3.887589 14 H 2.143534 1.086908 2.698485 6.867226 5.532557 15 H 2.155126 1.083381 3.350674 5.858308 4.561453 16 H 2.149866 1.080706 2.676528 6.106474 4.681093 17 H 1.935526 2.514876 0.947419 6.327296 5.096195 18 N 5.295689 6.612999 5.744641 3.619725 4.073638 19 H 4.440335 4.854272 4.912247 3.125850 2.244501 20 H 5.990053 7.210464 6.475610 2.050746 3.237993 21 O 5.953017 6.910675 6.450019 1.198030 2.383967 22 C 5.229812 6.539060 5.595339 4.705809 4.884735 23 N 6.416092 7.684992 6.727944 5.902831 6.189058 24 H 4.400843 5.697120 4.721954 4.894391 4.754359 25 C 7.656808 8.934140 8.001498 6.308910 6.883720 26 C 6.768462 7.961186 6.970080 7.120971 7.214928 27 H 8.284947 9.469039 8.728593 7.091098 7.648380 28 H 7.567624 8.844599 7.987401 5.572219 6.312013 29 H 8.269475 9.616808 8.454620 6.862538 7.480159 30 H 7.404134 8.481234 7.733352 7.799331 7.910053 31 H 7.456962 8.713469 7.485365 7.707789 7.857732 32 H 5.986711 7.132245 6.140641 7.033933 6.913548 6 7 8 9 10 6 C 0.000000 7 N 1.289306 0.000000 8 N 2.122333 1.361019 0.000000 9 C 2.209600 2.228301 1.339143 0.000000 10 N 3.538749 3.533925 2.397060 1.354799 0.000000 11 C 4.069185 4.419827 3.496587 2.218813 1.294988 12 N 3.731347 4.460949 3.913737 2.587265 2.335506 13 H 4.128269 3.265083 2.017484 2.583566 2.596633 14 H 5.140465 3.904250 3.371949 4.532182 4.975240 15 H 4.141475 3.060439 2.696662 3.767781 4.400680 16 H 3.907153 2.630111 2.726158 4.058880 4.944895 17 H 4.913753 3.830126 3.116659 4.044074 4.346904 18 N 5.439004 5.752310 4.732965 3.528094 2.356170 19 H 1.070635 2.053464 3.143660 3.256943 4.559774 20 H 4.611621 5.424677 4.910985 3.582823 3.201021 21 O 3.228339 4.420515 4.566589 3.570985 4.094858 22 C 6.144224 6.211191 5.016064 4.024084 2.682132 23 N 7.466426 7.528862 6.311551 5.348948 4.003133 24 H 5.862256 5.715180 4.428136 3.662417 2.340425 25 C 8.248433 8.495664 7.373108 6.269850 4.985313 26 C 8.388794 8.260388 6.958117 6.198376 4.856493 27 H 8.998633 9.210899 8.062932 7.001478 5.707580 28 H 7.712869 8.103809 7.088565 5.885943 4.702651 29 H 8.844944 9.110859 8.003297 6.898670 5.634071 30 H 9.082436 8.939428 7.627737 6.890735 5.551179 31 H 9.040558 8.936082 7.654633 6.883334 5.562979 32 H 7.970522 7.692229 6.354269 5.766930 4.482136 11 12 13 14 15 11 C 0.000000 12 N 1.359000 0.000000 13 H 3.879725 4.842710 0.000000 14 H 6.261015 7.049009 2.479588 0.000000 15 H 5.577211 6.170559 2.486458 1.757854 0.000000 16 H 6.151818 6.624253 3.045263 1.765474 1.761600 17 H 5.571469 6.397197 2.384832 2.394369 3.526912 18 N 1.370148 2.268965 4.697963 7.162862 6.597768 19 H 4.958166 4.402756 5.152981 5.918910 4.873542 20 H 2.017762 0.997304 5.765674 8.019683 7.128359 21 O 3.527510 2.256893 6.145935 7.904535 6.815678 22 C 2.260975 3.441599 4.453600 6.904530 6.588020 23 N 3.515623 4.566779 5.563615 7.947922 7.719984 24 H 2.482245 3.818651 3.561616 5.967693 5.826982 25 C 4.179596 4.909170 6.853365 9.274839 8.903936 26 C 4.670622 5.847917 5.831022 8.029168 8.063939 27 H 4.963612 5.703309 7.409885 9.761187 9.353373 28 H 3.694878 4.179965 6.850553 9.303934 8.761273 29 H 4.814750 5.476108 7.507484 9.934814 9.679666 30 H 5.357843 6.512644 6.404451 8.505688 8.479119 31 H 5.315916 6.423150 6.576785 8.756686 8.908855 32 H 4.587995 5.876634 5.030602 7.113121 7.298241 16 17 18 19 20 16 H 0.000000 17 H 2.809225 0.000000 18 N 7.291181 6.410982 0.000000 19 H 4.492505 5.762969 6.314942 0.000000 20 H 7.620430 7.329967 2.365694 5.174430 0.000000 21 O 6.990144 7.388877 4.515664 3.324741 2.455303 22 C 7.330829 6.105880 1.284067 7.109746 3.642512 23 N 8.528593 7.144740 2.299353 8.422614 4.561734 24 H 6.527882 5.147253 2.062116 6.888456 4.256042 25 C 9.743297 8.486124 2.811386 9.122616 4.602170 26 C 8.869522 7.205815 3.617563 9.398003 5.944288 27 H 10.336536 9.164820 3.626803 9.880312 5.387798 28 H 9.592293 8.571110 2.371329 8.517359 3.733101 29 H 10.390767 8.923856 3.476128 9.701139 5.107712 30 H 9.444822 7.928577 4.271667 10.092666 6.568315 31 H 9.579277 7.697589 4.226473 10.033308 6.448647 32 H 8.055220 6.288616 3.797229 9.012996 6.148775 21 22 23 24 25 21 O 0.000000 22 C 5.695770 0.000000 23 N 6.810825 1.326560 0.000000 24 H 5.996362 1.077357 2.033055 0.000000 25 C 7.027403 2.431877 1.450833 3.374903 0.000000 26 C 8.102063 2.418295 1.447633 2.548955 2.464720 27 H 7.798913 3.174779 2.082347 4.021598 1.084448 28 H 6.181757 2.522860 2.074680 3.588274 1.076031 29 H 7.528668 3.094634 2.090673 3.967740 1.085338 30 H 8.763613 3.144800 2.089283 3.315317 2.742644 31 H 8.645129 3.114972 2.091706 3.289711 2.741797 32 H 8.101486 2.513424 2.084898 2.167975 3.382825 26 27 28 29 30 26 C 0.000000 27 H 2.693371 0.000000 28 H 3.369960 1.764790 0.000000 29 H 2.773443 1.762234 1.763704 0.000000 30 H 1.084625 2.521559 3.685817 3.171405 0.000000 31 H 1.085105 3.047287 3.727639 2.608796 1.760284 32 H 1.080818 3.680901 4.154436 3.736607 1.758643 31 32 31 H 0.000000 32 H 1.758592 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253185 -2.050047 -0.073231 2 6 0 3.367315 -2.646592 -0.917292 3 8 0 2.351184 -2.436793 1.269474 4 6 0 0.807870 2.597603 0.063598 5 6 0 1.722610 1.493932 0.016246 6 6 0 3.130403 1.321864 0.028490 7 7 0 3.445820 0.073585 -0.039510 8 7 0 2.274107 -0.614811 -0.114141 9 6 0 1.221946 0.212008 -0.062856 10 7 0 -0.079694 -0.161598 -0.103269 11 6 0 -0.908452 0.831947 -0.048291 12 7 0 -0.512396 2.129916 0.024490 13 1 0 1.287609 -2.338864 -0.467273 14 1 0 3.292770 -3.730850 -0.903234 15 1 0 3.286676 -2.315455 -1.945670 16 1 0 4.332221 -2.353912 -0.528422 17 1 0 2.479347 -3.374126 1.320298 18 7 0 -2.272167 0.700491 -0.065808 19 1 0 3.889633 2.074799 0.082511 20 1 0 -1.230689 2.820828 0.060699 21 8 0 1.031550 3.772789 0.128252 22 6 0 -2.739281 -0.493975 -0.003491 23 7 0 -4.034994 -0.775634 -0.042973 24 1 0 -2.088365 -1.347824 0.085669 25 6 0 -5.047061 0.257862 -0.154877 26 6 0 -4.512646 -2.135191 0.095212 27 1 0 -5.717370 0.023226 -0.974425 28 1 0 -4.572887 1.206267 -0.337986 29 1 0 -5.626571 0.315919 0.760958 30 1 0 -5.109411 -2.415067 -0.766154 31 1 0 -5.126032 -2.234607 0.984776 32 1 0 -3.678869 -2.818413 0.173892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5872710 0.2601399 0.1865729 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.5360226011 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000050 -0.000140 -0.000044 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261041448 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017283 -0.000078098 0.000051489 2 6 0.000054393 0.000024457 0.000024497 3 8 0.000014093 0.000047770 0.000029270 4 6 -0.000012818 -0.000079806 0.000007211 5 6 -0.000037312 0.000000579 0.000085062 6 6 0.000088772 0.000041190 -0.000007559 7 7 -0.000033408 -0.000105344 -0.000079611 8 7 -0.000180422 0.000100733 -0.000112332 9 6 0.000169459 0.000053453 0.000061547 10 7 0.000005019 -0.000179366 -0.000144525 11 6 0.000281705 0.000125960 0.000148367 12 7 -0.000070121 0.000043226 -0.000066986 13 1 -0.000053249 0.000052422 -0.000029122 14 1 0.000003102 -0.000013286 0.000013236 15 1 0.000008457 -0.000004856 0.000001071 16 1 -0.000005146 -0.000002955 -0.000000584 17 1 -0.000016655 -0.000068080 -0.000006003 18 7 -0.000165150 -0.000039917 -0.000030703 19 1 0.000010364 -0.000022704 -0.000008167 20 1 0.000025549 0.000042783 -0.000037200 21 8 -0.000039711 0.000053163 0.000007154 22 6 0.000094544 0.000070136 0.000127102 23 7 -0.000077624 -0.000008575 -0.000040401 24 1 -0.000094650 -0.000032646 -0.000015672 25 6 0.000037469 0.000086294 0.000034227 26 6 0.000052211 -0.000043215 -0.000074485 27 1 -0.000013138 -0.000050469 -0.000004689 28 1 0.000002397 -0.000004643 -0.000003114 29 1 -0.000003902 0.000000635 0.000006302 30 1 -0.000063024 0.000021678 0.000035765 31 1 -0.000010106 -0.000002606 0.000002357 32 1 0.000011621 -0.000027914 0.000026498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281705 RMS 0.000069325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306937 RMS 0.000048354 Search for a local minimum. Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 DE= -6.77D-06 DEPred=-4.42D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 1.7590D+00 1.0530D-01 Trust test= 1.53D+00 RLast= 3.51D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 ITU= 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00230 0.00306 0.00640 0.00819 Eigenvalues --- 0.00882 0.01181 0.01299 0.01337 0.01460 Eigenvalues --- 0.01755 0.01971 0.02129 0.02183 0.02628 Eigenvalues --- 0.03466 0.03723 0.05196 0.05246 0.05398 Eigenvalues --- 0.05516 0.05647 0.06345 0.06550 0.07414 Eigenvalues --- 0.07454 0.07536 0.07633 0.08485 0.10114 Eigenvalues --- 0.15680 0.15844 0.15893 0.15987 0.15994 Eigenvalues --- 0.16005 0.16012 0.16022 0.16077 0.16127 Eigenvalues --- 0.16218 0.16449 0.17806 0.18057 0.20251 Eigenvalues --- 0.22566 0.23733 0.24209 0.24622 0.24752 Eigenvalues --- 0.25003 0.25041 0.25162 0.26747 0.27499 Eigenvalues --- 0.27714 0.28646 0.33072 0.33477 0.33499 Eigenvalues --- 0.33654 0.33683 0.33880 0.33971 0.34000 Eigenvalues --- 0.34075 0.34137 0.34364 0.34661 0.35713 Eigenvalues --- 0.36844 0.37526 0.37702 0.38695 0.40639 Eigenvalues --- 0.41442 0.43810 0.44107 0.46369 0.47392 Eigenvalues --- 0.48305 0.48600 0.50144 0.51929 0.58733 Eigenvalues --- 0.61347 0.69334 0.71443 0.82982 1.18157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 RFO step: Lambda=-9.43140853D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.52136 -1.17277 -0.53642 0.24196 -0.05413 Iteration 1 RMS(Cart)= 0.01000429 RMS(Int)= 0.00003848 Iteration 2 RMS(Cart)= 0.00006290 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87188 0.00003 -0.00006 0.00030 0.00025 2.87213 R2 2.64699 -0.00002 0.00005 -0.00017 -0.00012 2.64687 R3 2.71359 -0.00000 -0.00014 0.00011 -0.00003 2.71356 R4 2.04494 -0.00001 -0.00015 0.00001 -0.00015 2.04480 R5 2.05396 0.00000 -0.00005 0.00006 0.00001 2.05397 R6 2.04729 0.00000 -0.00004 0.00005 0.00001 2.04730 R7 2.04224 0.00001 0.00008 0.00001 0.00009 2.04233 R8 1.79036 0.00004 -0.00032 0.00029 -0.00004 1.79033 R9 2.71034 0.00003 -0.00007 0.00005 -0.00001 2.71033 R10 2.64788 0.00005 -0.00121 0.00062 -0.00059 2.64730 R11 2.26395 0.00006 -0.00006 -0.00015 -0.00022 2.26373 R12 2.68024 0.00000 -0.00017 0.00011 -0.00006 2.68018 R13 2.60498 0.00007 -0.00031 0.00017 -0.00014 2.60484 R14 2.43644 -0.00000 0.00013 -0.00004 0.00009 2.43653 R15 2.02321 -0.00001 0.00003 -0.00007 -0.00004 2.02317 R16 2.57195 -0.00004 -0.00007 -0.00020 -0.00027 2.57168 R17 2.53061 0.00000 -0.00012 -0.00000 -0.00012 2.53049 R18 2.56020 -0.00003 -0.00007 0.00006 -0.00000 2.56019 R19 2.44717 0.00014 0.00010 -0.00005 0.00005 2.44722 R20 2.56814 0.00002 0.00039 0.00010 0.00049 2.56863 R21 2.58920 -0.00017 -0.00103 0.00049 -0.00054 2.58867 R22 1.88463 0.00004 0.00009 -0.00004 0.00005 1.88468 R23 2.42654 -0.00011 -0.00036 0.00014 -0.00022 2.42632 R24 2.50684 -0.00005 0.00063 -0.00075 -0.00013 2.50671 R25 2.03591 0.00002 -0.00014 0.00013 -0.00001 2.03590 R26 2.74168 0.00004 0.00073 -0.00049 0.00024 2.74192 R27 2.73563 0.00001 0.00036 -0.00037 -0.00001 2.73562 R28 2.04931 -0.00003 -0.00011 -0.00003 -0.00014 2.04917 R29 2.03340 -0.00000 -0.00031 0.00016 -0.00015 2.03325 R30 2.05099 -0.00000 -0.00000 0.00007 0.00006 2.05105 R31 2.04964 -0.00004 -0.00019 -0.00009 -0.00028 2.04937 R32 2.05055 -0.00000 0.00015 0.00001 0.00017 2.05072 R33 2.04245 0.00002 -0.00020 0.00022 0.00002 2.04247 A1 1.95274 0.00001 -0.00037 0.00054 0.00016 1.95290 A2 1.94532 -0.00001 -0.00018 0.00002 -0.00016 1.94516 A3 1.92531 0.00001 0.00021 0.00003 0.00024 1.92555 A4 1.87785 0.00000 0.00053 -0.00030 0.00022 1.87807 A5 1.91536 0.00000 -0.00019 0.00028 0.00009 1.91545 A6 1.84355 -0.00002 0.00003 -0.00063 -0.00059 1.84296 A7 1.91146 0.00003 0.00023 0.00023 0.00046 1.91192 A8 1.93121 0.00000 -0.00022 0.00009 -0.00013 1.93107 A9 1.92666 -0.00001 -0.00014 -0.00002 -0.00017 1.92649 A10 1.88818 -0.00002 0.00001 -0.00018 -0.00017 1.88801 A11 1.90365 -0.00001 0.00025 -0.00014 0.00011 1.90376 A12 1.90206 0.00000 -0.00013 0.00003 -0.00010 1.90196 A13 1.91140 0.00002 0.00022 0.00019 0.00041 1.91181 A14 1.92109 -0.00002 0.00022 -0.00011 0.00010 1.92120 A15 2.26210 0.00004 -0.00070 0.00046 -0.00025 2.26185 A16 2.09999 -0.00003 0.00049 -0.00034 0.00014 2.10013 A17 2.38345 0.00002 -0.00025 0.00020 -0.00005 2.38341 A18 2.07814 0.00001 -0.00007 0.00010 0.00003 2.07817 A19 1.82159 -0.00003 0.00032 -0.00030 0.00001 1.82160 A20 1.93888 0.00006 -0.00053 0.00062 0.00008 1.93896 A21 2.23825 -0.00000 0.00009 -0.00005 0.00004 2.23830 A22 2.10605 -0.00005 0.00044 -0.00056 -0.00012 2.10593 A23 1.85665 -0.00006 0.00047 -0.00073 -0.00026 1.85639 A24 2.11357 -0.00011 0.00016 -0.00064 -0.00049 2.11309 A25 2.22002 0.00004 0.00095 0.00005 0.00099 2.22101 A26 1.94123 0.00007 -0.00036 0.00069 0.00032 1.94155 A27 1.86607 -0.00004 0.00016 -0.00031 -0.00015 1.86592 A28 2.22321 0.00004 -0.00011 0.00014 0.00003 2.22323 A29 2.19378 0.00000 -0.00001 0.00014 0.00013 2.19391 A30 1.98452 -0.00007 0.00018 -0.00026 -0.00008 1.98444 A31 2.15140 0.00005 -0.00044 0.00041 -0.00003 2.15137 A32 2.16859 0.00002 0.00113 -0.00131 -0.00018 2.16840 A33 1.96317 -0.00006 -0.00069 0.00091 0.00023 1.96340 A34 2.20791 -0.00001 0.00021 -0.00026 -0.00005 2.20787 A35 2.03352 0.00005 -0.00005 0.00015 0.00010 2.03362 A36 2.04172 -0.00004 -0.00015 0.00010 -0.00005 2.04167 A37 2.03834 -0.00031 0.00031 -0.00158 -0.00128 2.03706 A38 2.15481 0.00013 0.00078 -0.00014 0.00064 2.15546 A39 2.11937 -0.00014 -0.00144 0.00054 -0.00090 2.11847 A40 2.00900 0.00001 0.00066 -0.00041 0.00026 2.00926 A41 2.13223 0.00006 0.00026 -0.00013 0.00014 2.13237 A42 2.11630 -0.00007 0.00004 -0.00037 -0.00032 2.11598 A43 2.03331 0.00002 -0.00077 0.00049 -0.00026 2.03305 A44 1.91277 -0.00006 -0.00028 -0.00032 -0.00060 1.91216 A45 1.91090 0.00000 -0.00026 0.00022 -0.00004 1.91085 A46 1.92355 0.00002 -0.00027 0.00040 0.00013 1.92368 A47 1.91185 0.00002 0.00061 -0.00024 0.00037 1.91222 A48 1.89572 0.00002 -0.00007 0.00011 0.00004 1.89576 A49 1.90894 -0.00000 0.00029 -0.00017 0.00012 1.90906 A50 1.92631 -0.00010 -0.00034 -0.00108 -0.00142 1.92489 A51 1.92924 0.00001 0.00073 0.00022 0.00094 1.93018 A52 1.92419 0.00000 -0.00035 0.00037 0.00002 1.92422 A53 1.89272 0.00004 -0.00000 0.00015 0.00015 1.89287 A54 1.89562 0.00003 -0.00019 0.00010 -0.00010 1.89553 A55 1.89492 0.00002 0.00015 0.00026 0.00041 1.89533 D1 1.08604 0.00000 -0.00078 -0.00026 -0.00104 1.08500 D2 -3.11720 0.00000 -0.00075 -0.00029 -0.00104 -3.11824 D3 -1.01019 0.00000 -0.00115 -0.00021 -0.00136 -1.01156 D4 -3.09364 0.00001 -0.00049 -0.00027 -0.00076 -3.09439 D5 -1.01369 0.00001 -0.00046 -0.00030 -0.00076 -1.01445 D6 1.09331 0.00001 -0.00086 -0.00022 -0.00108 1.09223 D7 -1.05143 -0.00001 -0.00042 -0.00102 -0.00144 -1.05287 D8 1.02851 -0.00001 -0.00039 -0.00105 -0.00144 1.02707 D9 3.13552 -0.00001 -0.00079 -0.00097 -0.00176 3.13376 D10 -0.84237 0.00003 0.01671 -0.00014 0.01657 -0.82581 D11 -2.98472 0.00003 0.01681 -0.00029 0.01651 -2.96821 D12 1.30077 0.00004 0.01658 0.00046 0.01705 1.31782 D13 -0.73515 -0.00004 -0.00700 -0.00258 -0.00958 -0.74473 D14 2.55757 -0.00009 -0.01366 -0.00354 -0.01720 2.54038 D15 1.41176 -0.00003 -0.00723 -0.00210 -0.00933 1.40243 D16 -1.57870 -0.00008 -0.01388 -0.00307 -0.01695 -1.59565 D17 -2.82639 -0.00003 -0.00718 -0.00223 -0.00942 -2.83581 D18 0.46633 -0.00009 -0.01384 -0.00320 -0.01703 0.44930 D19 -3.13594 -0.00000 0.00208 -0.00072 0.00135 -3.13459 D20 0.00553 -0.00002 0.00131 -0.00148 -0.00017 0.00536 D21 0.00470 -0.00001 0.00149 -0.00066 0.00083 0.00553 D22 -3.13701 -0.00003 0.00073 -0.00142 -0.00069 -3.13770 D23 -0.00062 -0.00001 -0.00202 0.00106 -0.00096 -0.00158 D24 3.13243 -0.00001 -0.00021 0.00027 0.00006 3.13249 D25 -3.14137 -0.00001 -0.00150 0.00101 -0.00049 3.14132 D26 -0.00831 -0.00000 0.00031 0.00022 0.00053 -0.00779 D27 -3.13886 -0.00002 -0.00180 0.00023 -0.00156 -3.14043 D28 0.00031 -0.00001 -0.00057 -0.00041 -0.00098 -0.00067 D29 0.00284 -0.00001 -0.00111 0.00092 -0.00019 0.00265 D30 -3.14118 0.00001 0.00012 0.00028 0.00040 -3.14078 D31 3.12486 0.00002 0.00227 -0.00099 0.00128 3.12614 D32 -0.00043 0.00002 -0.00025 0.00094 0.00068 0.00026 D33 -0.01681 0.00001 0.00173 -0.00153 0.00020 -0.01662 D34 3.14108 0.00000 -0.00080 0.00040 -0.00039 3.14068 D35 0.01208 0.00001 0.00003 0.00007 0.00010 0.01219 D36 -3.12730 -0.00001 -0.00109 0.00066 -0.00043 -3.12773 D37 -3.03617 -0.00005 -0.00464 -0.00191 -0.00654 -3.04271 D38 -0.02359 -0.00000 0.00114 -0.00111 0.00002 -0.02356 D39 3.02828 0.00003 0.00429 0.00249 0.00679 3.03507 D40 -0.12926 0.00004 0.00676 0.00061 0.00737 -0.12189 D41 0.02543 -0.00000 -0.00185 0.00170 -0.00014 0.02529 D42 -3.13211 0.00000 0.00062 -0.00019 0.00044 -3.13167 D43 -0.01006 0.00002 -0.00038 0.00033 -0.00004 -0.01010 D44 -3.13245 0.00002 -0.00335 0.00261 -0.00074 -3.13319 D45 0.01505 -0.00005 -0.00024 -0.00087 -0.00111 0.01394 D46 -3.13473 0.00004 0.00087 0.00031 0.00118 -3.13355 D47 -0.01075 0.00005 0.00160 0.00015 0.00174 -0.00900 D48 3.13942 0.00005 -0.00022 0.00094 0.00072 3.14014 D49 3.13817 -0.00003 0.00060 -0.00091 -0.00030 3.13787 D50 0.00516 -0.00004 -0.00122 -0.00011 -0.00133 0.00382 D51 0.12097 -0.00001 -0.00339 0.00575 0.00236 0.12333 D52 -3.02803 0.00008 -0.00239 0.00682 0.00443 -3.02360 D53 -3.11259 0.00001 -0.00104 0.00168 0.00064 -3.11195 D54 0.02858 0.00007 -0.00254 0.00303 0.00049 0.02906 D55 -0.00546 0.00005 -0.00531 0.00307 -0.00225 -0.00771 D56 -3.08940 0.00002 0.00321 0.00332 0.00653 -3.08287 D57 3.13653 -0.00001 -0.00390 0.00180 -0.00210 3.13443 D58 0.05259 -0.00004 0.00463 0.00205 0.00667 0.05926 D59 2.23825 -0.00002 0.00621 0.00028 0.00649 2.24474 D60 0.14089 -0.00000 0.00580 0.00063 0.00643 0.14733 D61 -1.95958 -0.00002 0.00578 0.00046 0.00624 -1.95335 D62 -0.95841 0.00000 -0.00191 0.00002 -0.00190 -0.96030 D63 -3.05577 0.00002 -0.00231 0.00037 -0.00195 -3.05772 D64 1.12694 0.00001 -0.00234 0.00019 -0.00215 1.12479 D65 -2.14491 0.00000 -0.01931 0.00104 -0.01827 -2.16318 D66 2.04447 0.00001 -0.01956 0.00141 -0.01815 2.02632 D67 -0.05072 -0.00002 -0.01999 0.00070 -0.01928 -0.07001 D68 1.05122 -0.00002 -0.01128 0.00129 -0.00999 1.04123 D69 -1.04260 -0.00001 -0.01153 0.00166 -0.00987 -1.05246 D70 -3.13779 -0.00005 -0.01196 0.00096 -0.01100 3.13440 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.044180 0.001800 NO RMS Displacement 0.010007 0.001200 NO Predicted change in Energy=-4.696754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.883574 -4.677206 0.785603 2 6 0 7.234857 -5.943725 1.548832 3 8 0 6.298045 -4.960408 -0.454886 4 6 0 4.491337 -0.789694 2.481976 5 6 0 4.789795 -2.177142 2.274686 6 6 0 4.209228 -3.420256 2.634068 7 7 0 4.904070 -4.406016 2.178103 8 7 0 5.963551 -3.857764 1.523196 9 6 0 5.910055 -2.519992 1.548381 10 7 0 6.808754 -1.681923 0.977894 11 6 0 6.535773 -0.428236 1.153414 12 7 0 5.458678 0.008721 1.858058 13 1 0 7.766021 -4.067520 0.642689 14 1 0 7.967406 -6.516200 0.985787 15 1 0 7.664207 -5.701586 2.513587 16 1 0 6.352597 -6.549630 1.698926 17 1 0 6.808529 -5.620976 -0.902794 18 7 0 7.293563 0.601741 0.662061 19 1 0 3.320329 -3.596423 3.204191 20 1 0 5.338797 0.995786 1.935514 21 8 0 3.582867 -0.284871 3.077658 22 6 0 8.254980 0.285226 -0.127896 23 7 0 9.091469 1.169978 -0.654285 24 1 0 8.435649 -0.738867 -0.409469 25 6 0 8.982759 2.591544 -0.384797 26 6 0 10.114415 0.767856 -1.596357 27 1 0 9.944292 2.974208 -0.060936 28 1 0 8.251241 2.755590 0.386982 29 1 0 8.683527 3.121853 -1.283274 30 1 0 11.092784 1.073849 -1.242443 31 1 0 9.941452 1.224416 -2.565521 32 1 0 10.111398 -0.306333 -1.715950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519864 0.000000 3 O 1.400664 2.420623 0.000000 4 C 4.869623 5.912842 5.411489 0.000000 5 C 3.584913 4.548884 4.179946 1.434245 0.000000 6 C 3.485523 4.086571 4.034459 2.650014 1.418290 7 N 2.435372 2.862359 3.030371 3.652462 2.233891 8 N 1.435956 2.442972 2.289218 3.535495 2.183330 9 C 2.486592 3.671110 3.181076 2.424519 1.378423 10 N 3.002382 4.320936 3.614159 2.903232 2.450124 11 C 4.279018 5.573661 4.814948 2.464842 2.713736 12 N 5.013822 6.219490 5.544952 1.400889 2.323571 13 H 1.082061 2.150204 2.038841 4.985046 3.885211 14 H 2.143983 1.086912 2.698665 6.864002 5.530453 15 H 2.155150 1.083386 3.350758 5.847631 4.554232 16 H 2.149899 1.080755 2.677221 6.103632 4.678943 17 H 1.935722 2.509262 0.947400 6.337771 5.102123 18 N 5.296286 6.605523 5.759872 3.619482 4.073279 19 H 4.440087 4.855262 4.910814 3.125793 2.244475 20 H 5.990949 7.204261 6.489254 2.050548 3.237887 21 O 5.953218 6.906300 6.458461 1.197916 2.383722 22 C 5.228859 6.530842 5.608314 4.704454 4.882946 23 N 6.413864 7.674992 6.739778 5.902344 6.187607 24 H 4.398597 5.689235 4.732105 4.890873 4.750324 25 C 7.655792 8.924400 8.015272 6.310628 6.884342 26 C 6.764671 7.951691 6.977152 7.118832 7.211766 27 H 8.284248 9.458431 8.741192 7.097047 7.652475 28 H 7.568082 8.835214 8.003770 5.576281 6.314814 29 H 8.267129 9.607507 8.467567 6.859429 7.476602 30 H 7.409795 8.480635 7.747388 7.805331 7.916237 31 H 7.443776 8.696885 7.482061 7.696598 7.844601 32 H 5.981735 7.121340 6.147549 7.031451 6.909744 6 7 8 9 10 6 C 0.000000 7 N 1.289354 0.000000 8 N 2.122051 1.360876 0.000000 9 C 2.209526 2.228373 1.339078 0.000000 10 N 3.538679 3.533979 2.397083 1.354797 0.000000 11 C 4.069070 4.419862 3.496546 2.218775 1.295012 12 N 3.731113 4.460934 3.913660 2.587283 2.335738 13 H 4.127386 3.265401 2.016975 2.580645 2.592257 14 H 5.140584 3.906216 3.372170 4.529778 4.971194 15 H 4.141964 3.067476 2.696810 3.759151 4.387237 16 H 3.906598 2.631145 2.725506 4.056660 4.941917 17 H 4.910085 3.820343 3.115820 4.053593 4.364988 18 N 5.438602 5.752017 4.732618 3.527729 2.355825 19 H 1.070615 2.053420 3.143352 3.256853 4.559694 20 H 4.611435 5.424694 4.910934 3.582862 3.201240 21 O 3.227963 4.420251 4.566134 3.570751 4.094767 22 C 6.142243 6.209185 5.014091 4.022166 2.680301 23 N 7.464569 7.526516 6.309000 5.346869 4.001017 24 H 5.857952 5.711004 4.424249 3.658443 2.336861 25 C 8.248750 8.495294 7.372220 6.269488 4.984551 26 C 8.384988 8.256101 6.953966 6.194834 4.853409 27 H 9.002398 9.213297 8.064218 7.003656 5.708793 28 H 7.715461 8.105570 7.089496 5.887424 4.703346 29 H 8.841047 9.106824 7.999350 6.894986 5.630624 30 H 9.088876 8.945907 7.634042 6.896744 5.556716 31 H 9.025913 8.920704 7.640017 6.870003 5.551252 32 H 7.965851 7.686827 6.348965 5.762588 4.478448 11 12 13 14 15 11 C 0.000000 12 N 1.359260 0.000000 13 H 3.875402 4.839080 0.000000 14 H 6.256275 7.044798 2.480787 0.000000 15 H 5.561623 6.156435 2.486121 1.757754 0.000000 16 H 6.148382 6.620906 3.045370 1.765586 1.761582 17 H 5.591684 6.413883 2.391345 2.389803 3.522832 18 N 1.369864 2.269115 4.693143 7.157091 6.580080 19 H 4.958041 4.402462 5.152417 5.919606 4.876261 20 H 2.017987 0.997330 5.761934 8.015080 7.113121 21 O 3.527453 2.256610 6.142988 7.901240 6.805610 22 C 2.259747 3.440897 4.447390 6.897999 6.570263 23 N 3.514775 4.567007 5.556108 7.939187 7.700057 24 H 2.479642 3.816140 3.554627 5.961843 5.811021 25 C 4.180061 4.911264 6.846847 9.266092 8.883424 26 C 4.668893 5.846807 5.823156 8.020885 8.046666 27 H 4.966817 5.709411 7.404450 9.750464 9.332543 28 H 3.696890 4.184227 6.845119 9.295441 8.740188 29 H 4.811801 5.473501 7.499216 9.927414 9.659619 30 H 5.363091 6.518493 6.407398 8.505401 8.471684 31 H 5.306636 6.414143 6.559703 8.742184 8.885533 32 H 4.586197 5.875423 5.021006 7.103417 7.279181 16 17 18 19 20 16 H 0.000000 17 H 2.799861 0.000000 18 N 7.287155 6.434768 0.000000 19 H 4.492427 5.756186 6.314554 0.000000 20 H 7.616894 7.348309 2.366023 5.174180 0.000000 21 O 6.987097 7.397494 4.515580 3.324352 2.455171 22 C 7.326090 6.129919 1.283953 7.107797 3.642345 23 N 8.522404 7.168726 2.299592 8.420954 4.562888 24 H 6.522991 5.169708 2.061496 6.884087 4.254228 25 C 9.737594 8.511233 2.812225 9.123315 4.605295 26 C 8.863170 7.226831 3.617354 9.394243 5.944123 27 H 10.329612 9.187977 3.630108 9.884894 5.395419 28 H 9.587136 8.597197 2.373158 8.520482 3.738608 29 H 10.385776 8.949717 3.473801 9.697240 5.105681 30 H 9.446612 7.955557 4.275991 10.099260 6.573726 31 H 9.565626 7.709686 4.220939 10.018450 6.441741 32 H 8.047902 6.309960 3.797331 9.008390 6.148692 21 22 23 24 25 21 O 0.000000 22 C 5.694667 0.000000 23 N 6.810924 1.326494 0.000000 24 H 5.992968 1.077354 2.033156 0.000000 25 C 7.030021 2.432029 1.450963 3.375141 0.000000 26 C 8.100357 2.418018 1.447626 2.548955 2.464623 27 H 7.806414 3.176300 2.081974 4.022984 1.084372 28 H 6.186910 2.523452 2.074701 3.588812 1.075952 29 H 7.525971 3.092734 2.090900 3.966124 1.085370 30 H 8.769735 3.149171 2.088165 3.322672 2.736999 31 H 8.634526 3.109386 2.092429 3.281842 2.746578 32 H 8.099436 2.513592 2.084917 2.168435 3.382822 26 27 28 29 30 26 C 0.000000 27 H 2.693408 0.000000 28 H 3.369887 1.764893 0.000000 29 H 2.772501 1.762225 1.763739 0.000000 30 H 1.084478 2.515225 3.682071 3.162358 0.000000 31 H 1.085192 3.055278 3.730762 2.612815 1.760333 32 H 1.080830 3.678171 4.154260 3.738781 1.758474 31 32 31 H 0.000000 32 H 1.758933 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252506 -2.049841 -0.073071 2 6 0 3.358062 -2.642409 -0.931324 3 8 0 2.364111 -2.442610 1.266757 4 6 0 0.807037 2.598310 0.063075 5 6 0 1.721547 1.494363 0.018034 6 6 0 3.129225 1.321921 0.033967 7 7 0 3.444564 0.073434 -0.031430 8 7 0 2.272844 -0.614455 -0.108029 9 6 0 1.220730 0.212552 -0.060660 10 7 0 -0.080911 -0.160783 -0.103381 11 6 0 -0.909479 0.833103 -0.051210 12 7 0 -0.513047 2.131191 0.022250 13 1 0 1.282911 -2.336479 -0.458531 14 1 0 3.284785 -3.726798 -0.920939 15 1 0 3.266122 -2.307307 -1.957471 16 1 0 4.326825 -2.350173 -0.551682 17 1 0 2.507467 -3.378015 1.311836 18 7 0 -2.272902 0.701761 -0.070096 19 1 0 3.888542 2.074648 0.089228 20 1 0 -1.231226 2.822349 0.056725 21 8 0 1.031194 3.773294 0.127644 22 6 0 -2.738680 -0.492866 -0.003367 23 7 0 -4.033735 -0.777060 -0.044015 24 1 0 -2.086153 -1.344953 0.090695 25 6 0 -5.047838 0.254203 -0.159706 26 6 0 -4.509209 -2.135963 0.107407 27 1 0 -5.720031 0.012434 -0.975529 28 1 0 -4.575705 1.201974 -0.350742 29 1 0 -5.624742 0.317561 0.757461 30 1 0 -5.117566 -2.418638 -0.744701 31 1 0 -5.110431 -2.232078 1.005703 32 1 0 -3.674326 -2.818863 0.176769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5867917 0.2602017 0.1866004 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.5326039301 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000188 -0.000280 -0.000159 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261047115 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024659 -0.000094651 -0.000051984 2 6 0.000023140 0.000040421 -0.000002910 3 8 0.000050485 0.000056383 0.000037416 4 6 -0.000032935 -0.000286469 -0.000039337 5 6 -0.000122639 -0.000020736 0.000102384 6 6 -0.000010738 0.000012192 -0.000050440 7 7 0.000041900 0.000004584 0.000071406 8 7 -0.000087725 0.000046889 -0.000100138 9 6 0.000168950 -0.000079968 0.000016453 10 7 0.000022220 -0.000128896 0.000025952 11 6 -0.000230380 0.000026899 0.000113326 12 7 0.000336204 0.000117523 -0.000145034 13 1 -0.000007586 0.000018297 -0.000019704 14 1 0.000010864 -0.000015486 0.000007020 15 1 0.000006771 0.000007438 -0.000004411 16 1 -0.000003511 -0.000007737 -0.000004374 17 1 -0.000022411 -0.000049454 0.000011665 18 7 -0.000095921 0.000162473 0.000034567 19 1 -0.000008973 -0.000008965 -0.000000034 20 1 0.000032510 0.000021457 -0.000040668 21 8 -0.000218777 0.000180007 0.000151666 22 6 0.000250001 -0.000004459 -0.000025072 23 7 -0.000155101 0.000108541 -0.000108700 24 1 -0.000013619 0.000008437 -0.000071013 25 6 0.000067521 -0.000071898 -0.000040063 26 6 0.000091184 -0.000047085 0.000006817 27 1 -0.000015365 -0.000003904 0.000021810 28 1 -0.000039312 0.000022111 0.000055794 29 1 -0.000024263 0.000007241 0.000026439 30 1 0.000019547 -0.000013173 -0.000008851 31 1 -0.000009618 0.000005135 0.000025124 32 1 0.000002236 -0.000013147 0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336204 RMS 0.000086845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317192 RMS 0.000062448 Search for a local minimum. Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 DE= -5.67D-06 DEPred=-4.70D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.7590D+00 1.8433D-01 Trust test= 1.21D+00 RLast= 6.14D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 ITU= 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00230 0.00278 0.00601 0.00654 Eigenvalues --- 0.00885 0.01183 0.01265 0.01332 0.01457 Eigenvalues --- 0.01759 0.01977 0.02130 0.02189 0.02638 Eigenvalues --- 0.03467 0.03685 0.05194 0.05255 0.05428 Eigenvalues --- 0.05518 0.05645 0.06352 0.06540 0.07417 Eigenvalues --- 0.07456 0.07537 0.07618 0.08489 0.10132 Eigenvalues --- 0.15687 0.15848 0.15917 0.15985 0.15992 Eigenvalues --- 0.16005 0.16013 0.16022 0.16095 0.16215 Eigenvalues --- 0.16232 0.16438 0.17847 0.18038 0.20262 Eigenvalues --- 0.22545 0.23822 0.24287 0.24610 0.24804 Eigenvalues --- 0.25053 0.25077 0.25210 0.26756 0.27468 Eigenvalues --- 0.27713 0.28362 0.33068 0.33469 0.33500 Eigenvalues --- 0.33656 0.33681 0.33885 0.33970 0.34010 Eigenvalues --- 0.34080 0.34141 0.34441 0.34648 0.35757 Eigenvalues --- 0.36866 0.37525 0.37703 0.38671 0.40622 Eigenvalues --- 0.41445 0.44034 0.45226 0.46405 0.47515 Eigenvalues --- 0.48342 0.48444 0.50229 0.52118 0.59162 Eigenvalues --- 0.64622 0.69318 0.71310 0.84543 1.23514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 RFO step: Lambda=-2.77456735D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19058 0.31867 -0.59334 -0.11139 0.41244 RFO-DIIS coefs: -0.21696 Iteration 1 RMS(Cart)= 0.00480668 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87213 -0.00001 -0.00005 0.00011 0.00007 2.87219 R2 2.64687 -0.00006 -0.00004 -0.00006 -0.00009 2.64678 R3 2.71356 0.00006 -0.00002 0.00006 0.00004 2.71360 R4 2.04480 0.00001 -0.00003 0.00000 -0.00003 2.04477 R5 2.05397 0.00001 -0.00000 0.00002 0.00002 2.05399 R6 2.04730 0.00000 0.00000 0.00002 0.00002 2.04732 R7 2.04233 0.00001 0.00004 -0.00000 0.00003 2.04237 R8 1.79033 0.00002 -0.00007 0.00009 0.00001 1.79034 R9 2.71033 0.00006 -0.00001 -0.00004 -0.00005 2.71028 R10 2.64730 0.00029 -0.00019 0.00039 0.00019 2.64749 R11 2.26373 0.00032 -0.00006 0.00010 0.00004 2.26377 R12 2.68018 -0.00002 -0.00004 -0.00004 -0.00008 2.68010 R13 2.60484 0.00017 0.00004 0.00020 0.00024 2.60508 R14 2.43653 0.00001 0.00005 -0.00003 0.00003 2.43655 R15 2.02317 0.00001 0.00002 -0.00002 0.00001 2.02317 R16 2.57168 0.00001 0.00000 -0.00008 -0.00008 2.57161 R17 2.53049 -0.00001 -0.00008 -0.00002 -0.00009 2.53040 R18 2.56019 0.00004 -0.00004 -0.00003 -0.00007 2.56013 R19 2.44722 0.00015 0.00026 -0.00007 0.00019 2.44740 R20 2.56863 -0.00017 0.00002 -0.00021 -0.00019 2.56843 R21 2.58867 0.00019 -0.00055 0.00040 -0.00015 2.58852 R22 1.88468 0.00001 0.00003 0.00000 0.00003 1.88471 R23 2.42632 0.00020 -0.00011 0.00038 0.00026 2.42658 R24 2.50671 -0.00004 -0.00035 0.00019 -0.00016 2.50655 R25 2.03590 0.00001 -0.00017 0.00026 0.00009 2.03599 R26 2.74192 -0.00003 0.00013 -0.00006 0.00007 2.74199 R27 2.73562 0.00007 0.00008 0.00001 0.00010 2.73572 R28 2.04917 -0.00001 -0.00002 0.00002 0.00000 2.04917 R29 2.03325 0.00007 -0.00009 0.00016 0.00007 2.03332 R30 2.05105 -0.00001 -0.00002 0.00000 -0.00002 2.05103 R31 2.04937 0.00001 -0.00002 -0.00001 -0.00002 2.04934 R32 2.05072 -0.00002 0.00001 -0.00001 -0.00000 2.05071 R33 2.04247 0.00001 -0.00013 0.00013 0.00000 2.04248 A1 1.95290 0.00001 -0.00020 0.00026 0.00007 1.95297 A2 1.94516 -0.00001 -0.00013 0.00012 -0.00000 1.94516 A3 1.92555 -0.00001 0.00008 -0.00008 -0.00001 1.92555 A4 1.87807 0.00000 0.00017 -0.00004 0.00013 1.87820 A5 1.91545 -0.00000 0.00002 -0.00001 0.00002 1.91547 A6 1.84296 0.00000 0.00007 -0.00029 -0.00022 1.84274 A7 1.91192 0.00002 0.00012 0.00009 0.00020 1.91212 A8 1.93107 -0.00002 -0.00012 0.00003 -0.00010 1.93098 A9 1.92649 0.00000 -0.00004 -0.00004 -0.00009 1.92641 A10 1.88801 -0.00001 0.00002 -0.00009 -0.00007 1.88794 A11 1.90376 -0.00001 0.00003 -0.00003 0.00000 1.90377 A12 1.90196 0.00001 -0.00000 0.00005 0.00005 1.90201 A13 1.91181 0.00001 0.00007 0.00000 0.00007 1.91187 A14 1.92120 -0.00004 0.00008 -0.00010 -0.00002 1.92118 A15 2.26185 0.00008 -0.00011 0.00025 0.00013 2.26198 A16 2.10013 -0.00004 0.00004 -0.00015 -0.00011 2.10002 A17 2.38341 0.00004 -0.00007 0.00011 0.00004 2.38345 A18 2.07817 -0.00002 -0.00010 0.00008 -0.00001 2.07816 A19 1.82160 -0.00002 0.00017 -0.00019 -0.00002 1.82158 A20 1.93896 0.00000 -0.00023 0.00021 -0.00001 1.93894 A21 2.23830 0.00001 0.00010 -0.00012 -0.00002 2.23828 A22 2.10593 -0.00001 0.00012 -0.00009 0.00004 2.10596 A23 1.85639 0.00004 0.00017 -0.00011 0.00007 1.85646 A24 2.11309 -0.00003 0.00001 -0.00010 -0.00010 2.11298 A25 2.22101 0.00004 0.00042 0.00005 0.00046 2.22147 A26 1.94155 -0.00001 -0.00003 0.00007 0.00003 1.94158 A27 1.86592 -0.00001 -0.00006 0.00003 -0.00002 1.86590 A28 2.22323 -0.00000 0.00005 -0.00003 0.00002 2.22325 A29 2.19391 0.00001 0.00001 0.00001 0.00002 2.19393 A30 1.98444 0.00001 0.00004 -0.00010 -0.00006 1.98439 A31 2.15137 0.00001 -0.00020 0.00026 0.00006 2.15143 A32 2.16840 0.00016 0.00033 0.00002 0.00034 2.16875 A33 1.96340 -0.00018 -0.00011 -0.00028 -0.00040 1.96300 A34 2.20787 0.00004 0.00013 -0.00011 0.00002 2.20789 A35 2.03362 0.00003 -0.00000 0.00012 0.00012 2.03374 A36 2.04167 -0.00007 -0.00013 -0.00002 -0.00014 2.04153 A37 2.03706 0.00029 -0.00010 0.00041 0.00031 2.03737 A38 2.15546 -0.00009 -0.00011 -0.00001 -0.00012 2.15534 A39 2.11847 0.00008 -0.00035 0.00033 -0.00002 2.11844 A40 2.00926 0.00001 0.00046 -0.00031 0.00015 2.00941 A41 2.13237 -0.00008 -0.00005 -0.00008 -0.00007 2.13230 A42 2.11598 -0.00001 0.00017 -0.00010 0.00013 2.11611 A43 2.03305 0.00010 -0.00019 0.00021 0.00008 2.03312 A44 1.91216 0.00000 -0.00019 0.00029 0.00011 1.91227 A45 1.91085 0.00000 -0.00024 0.00024 0.00000 1.91085 A46 1.92368 0.00003 0.00009 -0.00014 -0.00005 1.92363 A47 1.91222 -0.00002 0.00022 -0.00022 0.00000 1.91222 A48 1.89576 0.00001 0.00005 -0.00009 -0.00003 1.89573 A49 1.90906 -0.00002 0.00007 -0.00009 -0.00002 1.90904 A50 1.92489 0.00004 -0.00002 -0.00011 -0.00013 1.92477 A51 1.93018 -0.00003 0.00001 0.00010 0.00011 1.93029 A52 1.92422 -0.00000 -0.00026 0.00027 0.00001 1.92423 A53 1.89287 0.00000 0.00007 -0.00009 -0.00002 1.89285 A54 1.89553 -0.00001 0.00006 -0.00011 -0.00005 1.89547 A55 1.89533 0.00001 0.00014 -0.00007 0.00008 1.89541 D1 1.08500 0.00000 -0.00036 0.00005 -0.00031 1.08469 D2 -3.11824 -0.00000 -0.00034 0.00000 -0.00034 -3.11858 D3 -1.01156 -0.00000 -0.00045 0.00005 -0.00040 -1.01195 D4 -3.09439 0.00001 -0.00038 0.00027 -0.00011 -3.09450 D5 -1.01445 0.00000 -0.00035 0.00022 -0.00013 -1.01458 D6 1.09223 0.00000 -0.00046 0.00027 -0.00019 1.09205 D7 -1.05287 0.00000 -0.00031 -0.00007 -0.00038 -1.05325 D8 1.02707 -0.00000 -0.00029 -0.00011 -0.00040 1.02667 D9 3.13376 -0.00000 -0.00040 -0.00006 -0.00046 3.13329 D10 -0.82581 0.00003 0.00259 0.00122 0.00381 -0.82200 D11 -2.96821 0.00003 0.00276 0.00093 0.00368 -2.96453 D12 1.31782 0.00003 0.00257 0.00129 0.00386 1.32168 D13 -0.74473 -0.00002 -0.00277 -0.00138 -0.00415 -0.74888 D14 2.54038 -0.00005 -0.00627 -0.00158 -0.00785 2.53252 D15 1.40243 -0.00001 -0.00299 -0.00099 -0.00398 1.39845 D16 -1.59565 -0.00004 -0.00649 -0.00120 -0.00769 -1.60333 D17 -2.83581 -0.00001 -0.00284 -0.00117 -0.00401 -2.83981 D18 0.44930 -0.00004 -0.00634 -0.00137 -0.00771 0.44159 D19 -3.13459 -0.00001 0.00076 -0.00088 -0.00011 -3.13470 D20 0.00536 -0.00002 0.00007 -0.00026 -0.00019 0.00517 D21 0.00553 0.00000 0.00072 -0.00077 -0.00006 0.00548 D22 -3.13770 0.00000 0.00002 -0.00016 -0.00014 -3.13784 D23 -0.00158 0.00002 -0.00041 0.00067 0.00026 -0.00132 D24 3.13249 0.00001 0.00009 -0.00011 -0.00003 3.13246 D25 3.14132 0.00000 -0.00037 0.00057 0.00021 3.14153 D26 -0.00779 -0.00001 0.00013 -0.00021 -0.00008 -0.00786 D27 -3.14043 0.00001 -0.00030 -0.00022 -0.00052 -3.14095 D28 -0.00067 -0.00001 -0.00048 0.00026 -0.00022 -0.00089 D29 0.00265 0.00001 0.00033 -0.00077 -0.00045 0.00220 D30 -3.14078 -0.00000 0.00015 -0.00030 -0.00015 -3.14093 D31 3.12614 0.00001 0.00074 0.00048 0.00121 3.12736 D32 0.00026 0.00001 0.00035 -0.00031 0.00004 0.00030 D33 -0.01662 0.00001 0.00024 0.00092 0.00116 -0.01546 D34 3.14068 0.00000 -0.00014 0.00012 -0.00002 3.14067 D35 0.01219 -0.00004 -0.00074 0.00030 -0.00044 0.01175 D36 -3.12773 -0.00002 -0.00058 -0.00013 -0.00071 -3.12844 D37 -3.04271 0.00002 -0.00211 0.00014 -0.00197 -3.04468 D38 -0.02356 0.00004 0.00091 0.00031 0.00123 -0.02234 D39 3.03507 -0.00001 0.00250 -0.00062 0.00188 3.03694 D40 -0.12189 -0.00000 0.00287 0.00015 0.00303 -0.11887 D41 0.02529 -0.00004 -0.00071 -0.00080 -0.00151 0.02378 D42 -3.13167 -0.00003 -0.00034 -0.00002 -0.00036 -3.13204 D43 -0.01010 0.00000 -0.00042 0.00051 0.00009 -0.01002 D44 -3.13319 -0.00001 -0.00087 -0.00043 -0.00130 -3.13449 D45 0.01394 -0.00000 0.00006 -0.00010 -0.00004 0.01391 D46 -3.13355 -0.00004 0.00122 -0.00083 0.00039 -3.13316 D47 -0.00900 -0.00001 0.00037 -0.00052 -0.00016 -0.00916 D48 3.14014 -0.00000 -0.00013 0.00026 0.00013 3.14027 D49 3.13787 0.00002 -0.00067 0.00013 -0.00054 3.13733 D50 0.00382 0.00003 -0.00116 0.00091 -0.00025 0.00357 D51 0.12333 0.00004 0.00261 0.00059 0.00319 0.12652 D52 -3.02360 0.00001 0.00365 -0.00007 0.00358 -3.02002 D53 -3.11195 0.00006 0.00055 0.00047 0.00101 -3.11094 D54 0.02906 0.00009 0.00099 0.00023 0.00122 0.03029 D55 -0.00771 0.00003 0.00039 0.00137 0.00176 -0.00594 D56 -3.08287 -0.00001 -0.00168 0.00080 -0.00088 -3.08375 D57 3.13443 0.00001 -0.00002 0.00159 0.00157 3.13600 D58 0.05926 -0.00004 -0.00209 0.00102 -0.00107 0.05819 D59 2.24474 -0.00003 -0.00033 -0.00144 -0.00178 2.24297 D60 0.14733 -0.00001 -0.00034 -0.00150 -0.00184 0.14548 D61 -1.95335 -0.00000 -0.00033 -0.00145 -0.00178 -1.95513 D62 -0.96030 0.00001 0.00166 -0.00091 0.00075 -0.95955 D63 -3.05772 0.00003 0.00165 -0.00096 0.00068 -3.05703 D64 1.12479 0.00004 0.00166 -0.00092 0.00074 1.12554 D65 -2.16318 0.00002 -0.00246 0.00174 -0.00072 -2.16390 D66 2.02632 0.00002 -0.00254 0.00185 -0.00069 2.02563 D67 -0.07001 0.00002 -0.00256 0.00170 -0.00086 -0.07087 D68 1.04123 -0.00002 -0.00442 0.00120 -0.00322 1.03801 D69 -1.05246 -0.00002 -0.00451 0.00132 -0.00318 -1.05564 D70 3.13440 -0.00001 -0.00453 0.00117 -0.00336 3.13104 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.019601 0.001800 NO RMS Displacement 0.004807 0.001200 NO Predicted change in Energy=-1.343219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882238 -4.678394 0.784518 2 6 0 7.237951 -5.941006 1.552227 3 8 0 6.295564 -4.967905 -0.453916 4 6 0 4.491011 -0.789719 2.480467 5 6 0 4.788859 -2.177242 2.272999 6 6 0 4.207438 -3.420131 2.631607 7 7 0 4.901773 -4.406101 2.175280 8 7 0 5.961435 -3.858259 1.520406 9 6 0 5.909483 -2.520507 1.547206 10 7 0 6.808966 -1.682788 0.977526 11 6 0 6.536540 -0.428926 1.153384 12 7 0 5.459369 0.008382 1.857497 13 1 0 7.762875 -4.066996 0.637904 14 1 0 7.970885 -6.514139 0.990331 15 1 0 7.668451 -5.693842 2.515207 16 1 0 6.357346 -6.548333 1.706373 17 1 0 6.805128 -5.631349 -0.898624 18 7 0 7.294574 0.601081 0.662693 19 1 0 3.318160 -3.595998 3.201237 20 1 0 5.340077 0.995526 1.935059 21 8 0 3.582421 -0.284420 3.075606 22 6 0 8.254006 0.285408 -0.130235 23 7 0 9.090866 1.170464 -0.655313 24 1 0 8.432228 -0.738119 -0.415581 25 6 0 8.986230 2.591100 -0.379189 26 6 0 10.112120 0.769768 -1.599905 27 1 0 9.949155 2.969883 -0.054895 28 1 0 8.256122 2.753538 0.394311 29 1 0 8.687170 3.126225 -1.274848 30 1 0 11.091179 1.074307 -1.246681 31 1 0 9.938121 1.228647 -2.567787 32 1 0 10.108259 -0.304154 -1.721862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519900 0.000000 3 O 1.400615 2.420667 0.000000 4 C 4.869908 5.911266 5.415188 0.000000 5 C 3.585188 4.547909 4.182586 1.434217 0.000000 6 C 3.485616 4.087038 4.034393 2.649967 1.418247 7 N 2.435283 2.863888 3.028357 3.652408 2.233855 8 N 1.435978 2.443018 2.289302 3.535506 2.183380 9 C 2.486850 3.669423 3.184856 2.424596 1.378551 10 N 3.002712 4.318186 3.620028 2.903329 2.450218 11 C 4.279433 5.570823 4.821184 2.464854 2.713767 12 N 5.014151 6.217053 5.550251 1.400991 2.323613 13 H 1.082047 2.150219 2.038801 4.984042 3.884517 14 H 2.144171 1.086922 2.698776 6.862872 5.529846 15 H 2.155121 1.083397 3.350745 5.843608 4.551614 16 H 2.149883 1.080774 2.677389 6.102791 4.678424 17 H 1.935726 2.507966 0.947406 6.341512 5.104447 18 N 5.296954 6.602528 5.767014 3.619198 4.073177 19 H 4.440131 4.856238 4.909908 3.125747 2.244426 20 H 5.991275 7.201664 6.494819 2.050728 3.237979 21 O 5.953561 6.905110 6.461711 1.197937 2.383789 22 C 5.230473 6.529262 5.615832 4.704444 4.883382 23 N 6.415629 7.673300 6.747878 5.902042 6.187844 24 H 4.400963 5.689340 4.738976 4.891109 4.751176 25 C 7.656797 8.920968 8.023954 6.309878 6.883975 26 C 6.767576 7.951809 6.985720 7.118870 7.212584 27 H 8.282919 9.451846 8.747367 7.096055 7.651186 28 H 7.567922 8.830206 8.011490 5.575193 6.313792 29 H 8.271086 9.607667 8.479897 6.858918 7.477353 30 H 7.411783 8.479143 7.754659 7.805667 7.917067 31 H 7.447785 8.698813 7.492258 7.696082 7.845265 32 H 5.985243 7.122669 6.155884 7.031986 6.911106 6 7 8 9 10 6 C 0.000000 7 N 1.289369 0.000000 8 N 2.122081 1.360835 0.000000 9 C 2.209571 2.228322 1.339029 0.000000 10 N 3.538685 3.533898 2.397020 1.354762 0.000000 11 C 4.069049 4.419802 3.496538 2.218785 1.295110 12 N 3.731123 4.460892 3.913645 2.587308 2.335768 13 H 4.127277 3.265642 2.016821 2.579442 2.590316 14 H 5.141031 3.907349 3.372324 4.528641 4.969123 15 H 4.142694 3.070559 2.696831 3.755136 4.380837 16 H 3.906892 2.632057 2.725404 4.055773 4.940517 17 H 4.909175 3.817443 3.115665 4.057290 4.371623 18 N 5.438491 5.751981 4.732721 3.527769 2.356054 19 H 1.070618 2.053456 3.143385 3.256908 4.559713 20 H 4.611516 5.424702 4.910932 3.582896 3.201229 21 O 3.228075 4.420354 4.566255 3.570897 4.094870 22 C 6.142760 6.209921 5.015025 4.022904 2.681244 23 N 7.464936 7.527206 6.309925 5.347481 4.001784 24 H 5.858959 5.712334 4.425849 3.659738 2.338403 25 C 8.248433 8.495229 7.372386 6.269441 4.984704 26 C 8.386073 8.257685 6.955801 6.196159 4.854792 27 H 9.000938 9.211671 8.062693 7.002147 5.707366 28 H 7.714372 8.104563 7.088691 5.886547 4.702700 29 H 8.842125 9.108707 8.001631 6.896747 5.632712 30 H 9.089939 8.947258 7.635526 6.897715 5.557519 31 H 9.026935 8.922548 7.642249 6.871627 5.553135 32 H 7.967540 7.689030 6.351387 5.764439 4.480253 11 12 13 14 15 11 C 0.000000 12 N 1.359157 0.000000 13 H 3.873650 4.837587 0.000000 14 H 6.254098 7.042937 2.481126 0.000000 15 H 5.554738 6.150445 2.485922 1.757725 0.000000 16 H 6.146954 6.619645 3.045352 1.765613 1.761636 17 H 5.598935 6.419799 2.392780 2.388820 3.521856 18 N 1.369785 2.268661 4.691574 7.154796 6.572492 19 H 4.958025 4.402496 5.152475 5.920430 4.878177 20 H 2.017821 0.997347 5.760355 8.013035 7.106725 21 O 3.527412 2.256648 6.142187 7.900404 6.802318 22 C 2.260009 3.440612 4.446871 6.897077 6.564500 23 N 3.514828 4.566444 5.555804 7.938239 7.693774 24 H 2.480098 3.816024 3.555177 5.962536 5.807931 25 C 4.179752 4.910391 6.845532 9.263471 8.874363 26 C 4.669288 5.846488 5.824176 8.021815 8.042631 27 H 4.965661 5.708406 7.401179 9.744369 9.320256 28 H 3.696111 4.183135 6.842683 9.291203 8.729363 29 H 4.812549 5.472771 7.500358 9.928783 9.653802 30 H 5.363279 6.518389 6.407984 8.504409 8.466092 31 H 5.307111 6.413376 6.561401 8.745340 8.883078 32 H 4.586915 5.875514 5.022778 7.105510 7.276960 16 17 18 19 20 16 H 0.000000 17 H 2.797745 0.000000 18 N 7.285724 6.443636 0.000000 19 H 4.493055 5.754168 6.314392 0.000000 20 H 7.615572 7.354699 2.365282 5.174307 0.000000 21 O 6.986531 7.400675 4.515124 3.324480 2.455293 22 C 7.326012 6.139843 1.284092 7.108205 3.641522 23 N 8.522295 7.179726 2.299565 8.421180 4.561693 24 H 6.524293 5.179235 2.061647 6.884950 4.253520 25 C 9.736006 8.522657 2.812009 9.122864 4.603915 26 C 8.864784 7.238942 3.617509 9.395146 5.943007 27 H 10.324707 9.196628 3.629456 9.883485 5.394590 28 H 9.583927 8.607171 2.372693 8.519326 3.737355 29 H 10.388110 8.965418 3.474153 9.697932 5.103568 30 H 9.446393 7.966003 4.275963 10.100274 6.573039 31 H 9.569316 7.724072 4.221159 10.019117 6.439874 32 H 8.050584 6.321977 3.797681 9.009916 6.147992 21 22 23 24 25 21 O 0.000000 22 C 5.694367 0.000000 23 N 6.810243 1.326411 0.000000 24 H 5.992901 1.077401 2.033216 0.000000 25 C 7.028896 2.431943 1.450999 3.375195 0.000000 26 C 8.099919 2.418083 1.447679 2.549193 2.464757 27 H 7.805499 3.175785 2.082083 4.022492 1.084374 28 H 6.185629 2.523256 2.074760 3.588678 1.075986 29 H 7.524454 3.093221 2.090884 3.966925 1.085358 30 H 8.769820 3.149344 2.088113 3.323498 2.735692 31 H 8.633202 3.109277 2.092555 3.281444 2.748151 32 H 8.099546 2.513785 2.084974 2.168819 3.382930 26 27 28 29 30 26 C 0.000000 27 H 2.693347 0.000000 28 H 3.370011 1.764922 0.000000 29 H 2.772912 1.762196 1.763744 0.000000 30 H 1.084466 2.513520 3.681063 3.160763 0.000000 31 H 1.085192 3.057229 3.732083 2.614837 1.760308 32 H 1.080832 3.677419 4.154285 3.739896 1.758432 31 32 31 H 0.000000 32 H 1.758982 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254047 -2.049262 -0.072685 2 6 0 3.355622 -2.639963 -0.937382 3 8 0 2.372552 -2.443842 1.265965 4 6 0 0.805693 2.598292 0.063425 5 6 0 1.720811 1.494873 0.018654 6 6 0 3.128524 1.323149 0.035268 7 7 0 3.444505 0.074780 -0.029569 8 7 0 2.273218 -0.613796 -0.105884 9 6 0 1.220668 0.212685 -0.060435 10 7 0 -0.080713 -0.161351 -0.103827 11 6 0 -0.909856 0.832204 -0.052041 12 7 0 -0.514199 2.130406 0.021692 13 1 0 1.282698 -2.335846 -0.453705 14 1 0 3.283386 -3.724442 -0.928079 15 1 0 3.258033 -2.303639 -1.962619 16 1 0 4.326089 -2.347339 -0.562366 17 1 0 2.520015 -3.378714 1.308927 18 7 0 -2.273174 0.700646 -0.071149 19 1 0 3.887421 2.076281 0.090862 20 1 0 -1.232884 2.821073 0.055930 21 8 0 1.029023 3.773434 0.128370 22 6 0 -2.739265 -0.493789 -0.000600 23 7 0 -4.034253 -0.777785 -0.042074 24 1 0 -2.086953 -1.345610 0.097808 25 6 0 -5.047766 0.253239 -0.165285 26 6 0 -4.510433 -2.136123 0.112660 27 1 0 -5.717540 0.008270 -0.982144 28 1 0 -4.574794 1.200127 -0.358799 29 1 0 -5.627468 0.320562 0.749819 30 1 0 -5.118365 -2.420662 -0.739116 31 1 0 -5.112297 -2.229706 1.010793 32 1 0 -3.675902 -2.819230 0.184207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5867503 0.2600902 0.1865641 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.4544382485 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000112 -0.000171 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.261048959 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014813 -0.000080323 -0.000058645 2 6 0.000008172 0.000036268 -0.000008914 3 8 0.000047919 0.000062638 0.000032776 4 6 0.000010198 -0.000196202 -0.000002698 5 6 -0.000008286 -0.000028273 0.000116092 6 6 -0.000026039 -0.000000348 -0.000093410 7 7 0.000004186 -0.000035111 0.000037978 8 7 -0.000029794 0.000051414 0.000065694 9 6 -0.000012685 -0.000070612 -0.000123254 10 7 0.000091750 0.000027022 0.000012819 11 6 -0.000271311 -0.000029946 0.000006969 12 7 0.000216119 0.000064980 -0.000043754 13 1 -0.000004943 0.000012526 -0.000006875 14 1 0.000006552 -0.000011551 0.000004874 15 1 0.000001100 0.000005890 -0.000008058 16 1 -0.000003093 -0.000010408 0.000001729 17 1 -0.000033558 -0.000037650 0.000026784 18 7 0.000128489 0.000110257 -0.000080555 19 1 0.000002512 -0.000014211 0.000010783 20 1 0.000015779 -0.000004249 -0.000032133 21 8 -0.000197824 0.000142079 0.000125406 22 6 0.000072714 -0.000050608 0.000118509 23 7 -0.000043383 0.000140154 -0.000081037 24 1 -0.000011198 0.000032588 -0.000062998 25 6 0.000021869 -0.000063628 -0.000069527 26 6 0.000055284 -0.000037728 0.000007097 27 1 -0.000009994 -0.000019055 0.000023264 28 1 -0.000019977 0.000013821 0.000032241 29 1 -0.000023452 0.000011401 0.000023891 30 1 0.000021659 -0.000017864 -0.000002038 31 1 -0.000012733 0.000008452 0.000028601 32 1 -0.000010845 -0.000011724 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271311 RMS 0.000067667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272274 RMS 0.000043016 Search for a local minimum. Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 DE= -1.84D-06 DEPred=-1.34D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.7590D+00 5.8430D-02 Trust test= 1.37D+00 RLast= 1.95D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 ITU= 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00230 0.00303 0.00398 0.00646 Eigenvalues --- 0.00904 0.01199 0.01251 0.01351 0.01450 Eigenvalues --- 0.01764 0.01974 0.02128 0.02203 0.02638 Eigenvalues --- 0.03641 0.04078 0.05189 0.05357 0.05451 Eigenvalues --- 0.05518 0.05643 0.06355 0.06530 0.07410 Eigenvalues --- 0.07454 0.07544 0.07620 0.08489 0.10530 Eigenvalues --- 0.15718 0.15851 0.15911 0.15984 0.15994 Eigenvalues --- 0.16006 0.16011 0.16036 0.16101 0.16214 Eigenvalues --- 0.16244 0.16462 0.17878 0.18138 0.20264 Eigenvalues --- 0.22539 0.23808 0.24309 0.24587 0.24832 Eigenvalues --- 0.25004 0.25054 0.25284 0.26738 0.27682 Eigenvalues --- 0.27767 0.28454 0.33391 0.33494 0.33629 Eigenvalues --- 0.33682 0.33765 0.33934 0.33974 0.34041 Eigenvalues --- 0.34085 0.34143 0.34561 0.34727 0.35874 Eigenvalues --- 0.36866 0.37683 0.37752 0.38803 0.40781 Eigenvalues --- 0.41449 0.44063 0.44767 0.46636 0.47665 Eigenvalues --- 0.48325 0.49926 0.50733 0.52185 0.58561 Eigenvalues --- 0.62341 0.69361 0.72017 0.84877 1.15839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 RFO step: Lambda=-1.72848231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62288 -0.49987 -0.04953 -0.10094 -0.02959 RFO-DIIS coefs: 0.16320 -0.10615 Iteration 1 RMS(Cart)= 0.00460004 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87219 -0.00002 0.00005 -0.00004 0.00001 2.87221 R2 2.64678 -0.00006 -0.00007 -0.00011 -0.00018 2.64659 R3 2.71360 0.00004 0.00001 0.00006 0.00007 2.71367 R4 2.04477 0.00000 -0.00002 0.00000 -0.00002 2.04475 R5 2.05399 0.00001 0.00002 0.00000 0.00002 2.05401 R6 2.04732 -0.00001 0.00002 -0.00002 -0.00000 2.04732 R7 2.04237 0.00001 0.00004 0.00001 0.00005 2.04242 R8 1.79034 -0.00000 -0.00001 -0.00005 -0.00005 1.79028 R9 2.71028 0.00007 -0.00007 -0.00000 -0.00007 2.71021 R10 2.64749 0.00022 0.00004 0.00022 0.00026 2.64775 R11 2.26377 0.00027 -0.00005 0.00014 0.00009 2.26386 R12 2.68010 0.00001 -0.00006 0.00003 -0.00003 2.68007 R13 2.60508 0.00009 0.00016 0.00012 0.00028 2.60537 R14 2.43655 -0.00000 0.00003 -0.00002 0.00001 2.43657 R15 2.02317 0.00001 0.00001 0.00001 0.00001 2.02319 R16 2.57161 0.00001 -0.00004 -0.00000 -0.00004 2.57156 R17 2.53040 -0.00000 -0.00008 -0.00003 -0.00011 2.53029 R18 2.56013 0.00008 -0.00009 0.00008 -0.00001 2.56012 R19 2.44740 0.00003 0.00019 -0.00011 0.00008 2.44749 R20 2.56843 -0.00006 -0.00013 -0.00000 -0.00013 2.56831 R21 2.58852 0.00020 -0.00030 0.00039 0.00009 2.58861 R22 1.88471 -0.00001 0.00002 -0.00002 -0.00001 1.88471 R23 2.42658 0.00002 0.00017 -0.00019 -0.00002 2.42657 R24 2.50655 0.00002 -0.00038 0.00030 -0.00008 2.50647 R25 2.03599 -0.00002 -0.00000 0.00002 0.00001 2.03601 R26 2.74199 -0.00005 0.00005 -0.00010 -0.00005 2.74194 R27 2.73572 0.00003 0.00002 0.00003 0.00005 2.73576 R28 2.04917 -0.00001 0.00001 0.00001 0.00002 2.04919 R29 2.03332 0.00004 0.00001 0.00002 0.00003 2.03335 R30 2.05103 -0.00001 -0.00001 -0.00001 -0.00001 2.05102 R31 2.04934 0.00001 -0.00001 0.00003 0.00002 2.04937 R32 2.05071 -0.00002 0.00001 -0.00004 -0.00003 2.05069 R33 2.04248 0.00001 -0.00004 0.00004 -0.00000 2.04247 A1 1.95297 0.00002 -0.00001 0.00006 0.00005 1.95302 A2 1.94516 -0.00001 -0.00003 -0.00006 -0.00009 1.94506 A3 1.92555 -0.00001 0.00003 0.00000 0.00003 1.92557 A4 1.87820 -0.00002 0.00012 -0.00016 -0.00004 1.87816 A5 1.91547 0.00000 0.00001 0.00010 0.00011 1.91558 A6 1.84274 0.00001 -0.00013 0.00006 -0.00007 1.84267 A7 1.91212 0.00002 0.00017 0.00004 0.00021 1.91233 A8 1.93098 -0.00002 -0.00010 -0.00007 -0.00017 1.93080 A9 1.92641 0.00001 -0.00007 0.00005 -0.00002 1.92638 A10 1.88794 -0.00000 -0.00004 -0.00002 -0.00007 1.88787 A11 1.90377 -0.00001 0.00003 -0.00001 0.00002 1.90379 A12 1.90201 0.00000 0.00002 0.00001 0.00003 1.90204 A13 1.91187 -0.00000 0.00009 -0.00004 0.00005 1.91192 A14 1.92118 -0.00004 0.00004 -0.00010 -0.00006 1.92112 A15 2.26198 0.00005 0.00003 0.00013 0.00015 2.26214 A16 2.10002 -0.00002 -0.00007 -0.00002 -0.00009 2.09993 A17 2.38345 0.00003 0.00000 0.00002 0.00002 2.38347 A18 2.07816 -0.00001 -0.00004 0.00003 -0.00001 2.07815 A19 1.82158 -0.00001 0.00004 -0.00005 -0.00001 1.82157 A20 1.93894 0.00002 -0.00007 0.00006 -0.00001 1.93893 A21 2.23828 0.00001 -0.00001 -0.00000 -0.00001 2.23826 A22 2.10596 -0.00002 0.00008 -0.00006 0.00002 2.10599 A23 1.85646 -0.00000 0.00008 -0.00006 0.00002 1.85648 A24 2.11298 -0.00004 -0.00008 -0.00012 -0.00020 2.11278 A25 2.22147 0.00002 0.00040 -0.00001 0.00038 2.22186 A26 1.94158 0.00002 0.00002 0.00007 0.00008 1.94167 A27 1.86590 -0.00002 -0.00004 -0.00004 -0.00008 1.86582 A28 2.22325 0.00001 -0.00000 0.00002 0.00002 2.22327 A29 2.19393 0.00002 0.00005 0.00001 0.00006 2.19399 A30 1.98439 0.00001 0.00001 -0.00005 -0.00004 1.98434 A31 2.15143 -0.00000 -0.00004 0.00008 0.00004 2.15147 A32 2.16875 -0.00002 0.00031 -0.00035 -0.00004 2.16871 A33 1.96300 0.00002 -0.00026 0.00027 0.00000 1.96300 A34 2.20789 0.00003 0.00003 0.00003 0.00006 2.20794 A35 2.03374 0.00001 0.00004 0.00004 0.00008 2.03383 A36 2.04153 -0.00004 -0.00007 -0.00008 -0.00015 2.04138 A37 2.03737 0.00012 0.00010 -0.00011 -0.00001 2.03737 A38 2.15534 -0.00003 -0.00029 0.00019 -0.00011 2.15523 A39 2.11844 0.00005 0.00003 0.00007 0.00010 2.11854 A40 2.00941 -0.00002 0.00026 -0.00025 0.00001 2.00941 A41 2.13230 -0.00004 -0.00011 0.00005 -0.00004 2.13227 A42 2.11611 -0.00005 0.00021 -0.00020 0.00004 2.11615 A43 2.03312 0.00009 -0.00005 0.00012 0.00009 2.03322 A44 1.91227 -0.00002 0.00002 -0.00003 -0.00001 1.91226 A45 1.91085 0.00000 -0.00006 0.00003 -0.00003 1.91082 A46 1.92363 0.00004 -0.00000 0.00010 0.00010 1.92372 A47 1.91222 -0.00001 0.00009 -0.00013 -0.00004 1.91218 A48 1.89573 0.00001 -0.00005 0.00009 0.00004 1.89577 A49 1.90904 -0.00002 0.00001 -0.00006 -0.00005 1.90899 A50 1.92477 0.00004 -0.00007 0.00025 0.00018 1.92495 A51 1.93029 -0.00004 0.00007 -0.00019 -0.00012 1.93017 A52 1.92423 -0.00001 -0.00005 -0.00002 -0.00006 1.92417 A53 1.89285 0.00001 -0.00002 0.00002 0.00000 1.89285 A54 1.89547 -0.00001 0.00000 -0.00001 -0.00000 1.89547 A55 1.89541 0.00002 0.00006 -0.00006 0.00001 1.89541 D1 1.08469 0.00001 -0.00030 -0.00002 -0.00032 1.08437 D2 -3.11858 0.00001 -0.00031 -0.00007 -0.00038 -3.11896 D3 -1.01195 0.00001 -0.00040 -0.00006 -0.00047 -1.01242 D4 -3.09450 -0.00000 -0.00017 -0.00023 -0.00040 -3.09490 D5 -1.01458 -0.00001 -0.00018 -0.00028 -0.00045 -1.01503 D6 1.09205 -0.00001 -0.00027 -0.00027 -0.00054 1.09151 D7 -1.05325 0.00000 -0.00033 -0.00019 -0.00052 -1.05377 D8 1.02667 -0.00000 -0.00034 -0.00024 -0.00058 1.02609 D9 3.13329 -0.00000 -0.00043 -0.00023 -0.00066 3.13263 D10 -0.82200 0.00003 0.00441 0.00113 0.00554 -0.81646 D11 -2.96453 0.00004 0.00437 0.00128 0.00565 -2.95888 D12 1.32168 0.00003 0.00445 0.00124 0.00569 1.32737 D13 -0.74888 -0.00002 -0.00357 -0.00076 -0.00433 -0.75321 D14 2.53252 -0.00002 -0.00678 -0.00020 -0.00698 2.52555 D15 1.39845 -0.00001 -0.00351 -0.00083 -0.00434 1.39411 D16 -1.60333 -0.00001 -0.00672 -0.00027 -0.00699 -1.61032 D17 -2.83981 -0.00001 -0.00350 -0.00077 -0.00427 -2.84408 D18 0.44159 -0.00001 -0.00671 -0.00020 -0.00691 0.43467 D19 -3.13470 -0.00000 0.00019 -0.00026 -0.00007 -3.13477 D20 0.00517 -0.00001 -0.00008 -0.00031 -0.00039 0.00478 D21 0.00548 0.00001 0.00033 -0.00037 -0.00004 0.00543 D22 -3.13784 -0.00000 0.00005 -0.00041 -0.00036 -3.13820 D23 -0.00132 0.00002 0.00015 0.00007 0.00022 -0.00111 D24 3.13246 0.00001 0.00004 -0.00079 -0.00074 3.13172 D25 3.14153 0.00001 0.00003 0.00016 0.00020 -3.14146 D26 -0.00786 0.00000 -0.00007 -0.00069 -0.00077 -0.00863 D27 -3.14095 0.00003 -0.00023 0.00023 -0.00001 -3.14095 D28 -0.00089 -0.00001 -0.00023 0.00005 -0.00018 -0.00107 D29 0.00220 0.00004 0.00001 0.00027 0.00028 0.00248 D30 -3.14093 0.00000 0.00002 0.00009 0.00011 -3.14083 D31 3.12736 -0.00003 0.00071 -0.00067 0.00003 3.12739 D32 0.00030 0.00001 0.00007 0.00030 0.00037 0.00066 D33 -0.01546 -0.00004 0.00051 -0.00070 -0.00019 -0.01565 D34 3.14067 0.00000 -0.00012 0.00026 0.00014 3.14081 D35 0.01175 -0.00003 -0.00052 0.00027 -0.00025 0.01150 D36 -3.12844 0.00001 -0.00053 0.00044 -0.00009 -3.12853 D37 -3.04468 0.00000 -0.00190 -0.00027 -0.00216 -3.04685 D38 -0.02234 0.00000 0.00087 -0.00075 0.00012 -0.02222 D39 3.03694 0.00002 0.00207 0.00040 0.00246 3.03941 D40 -0.11887 -0.00002 0.00269 -0.00055 0.00214 -0.11673 D41 0.02378 0.00002 -0.00087 0.00092 0.00006 0.02383 D42 -3.13204 -0.00002 -0.00025 -0.00002 -0.00027 -3.13231 D43 -0.01002 -0.00001 -0.00010 0.00002 -0.00008 -0.01010 D44 -3.13449 0.00003 -0.00085 0.00116 0.00031 -3.13418 D45 0.01391 0.00002 0.00016 -0.00029 -0.00013 0.01378 D46 -3.13316 -0.00006 0.00111 -0.00098 0.00013 -3.13303 D47 -0.00916 -0.00002 -0.00021 0.00025 0.00004 -0.00911 D48 3.14027 -0.00001 -0.00010 0.00111 0.00101 3.14128 D49 3.13733 0.00005 -0.00106 0.00087 -0.00018 3.13715 D50 0.00357 0.00005 -0.00095 0.00173 0.00078 0.00436 D51 0.12652 0.00004 0.00286 -0.00019 0.00266 0.12918 D52 -3.02002 -0.00003 0.00371 -0.00082 0.00289 -3.01713 D53 -3.11094 0.00003 0.00065 -0.00026 0.00039 -3.11055 D54 0.03029 0.00007 0.00079 0.00013 0.00092 0.03120 D55 -0.00594 0.00002 0.00131 -0.00037 0.00094 -0.00500 D56 -3.08375 -0.00000 -0.00093 -0.00002 -0.00094 -3.08470 D57 3.13600 -0.00001 0.00118 -0.00074 0.00044 3.13644 D58 0.05819 -0.00003 -0.00105 -0.00039 -0.00144 0.05675 D59 2.24297 -0.00003 -0.00023 -0.00125 -0.00148 2.24149 D60 0.14548 0.00000 -0.00031 -0.00110 -0.00140 0.14408 D61 -1.95513 0.00000 -0.00028 -0.00110 -0.00138 -1.95651 D62 -0.95955 -0.00001 0.00191 -0.00160 0.00032 -0.95924 D63 -3.05703 0.00002 0.00183 -0.00144 0.00039 -3.05664 D64 1.12554 0.00002 0.00186 -0.00145 0.00042 1.12595 D65 -2.16390 0.00002 -0.00054 0.00128 0.00074 -2.16316 D66 2.02563 0.00001 -0.00052 0.00122 0.00070 2.02633 D67 -0.07087 0.00003 -0.00061 0.00142 0.00081 -0.07006 D68 1.03801 0.00000 -0.00266 0.00162 -0.00104 1.03697 D69 -1.05564 -0.00001 -0.00264 0.00155 -0.00108 -1.05673 D70 3.13104 0.00001 -0.00273 0.00176 -0.00097 3.13007 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.020345 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-8.487422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.881367 -4.678969 0.783101 2 6 0 7.241454 -5.937653 1.555219 3 8 0 6.293576 -4.974734 -0.453214 4 6 0 4.490705 -0.789905 2.479821 5 6 0 4.787812 -2.177386 2.271249 6 6 0 4.205597 -3.420249 2.628589 7 7 0 4.899532 -4.406201 2.171596 8 7 0 5.959510 -3.858397 1.517253 9 6 0 5.908376 -2.520691 1.545100 10 7 0 6.808520 -1.683012 0.976411 11 6 0 6.536887 -0.429115 1.153562 12 7 0 5.459896 0.008186 1.857822 13 1 0 7.760161 -4.065817 0.632897 14 1 0 7.974749 -6.511461 0.994461 15 1 0 7.673125 -5.685434 2.516361 16 1 0 6.362510 -6.546371 1.713497 17 1 0 6.801343 -5.642115 -0.894008 18 7 0 7.295649 0.600909 0.663901 19 1 0 3.316122 -3.596108 3.197927 20 1 0 5.340911 0.995350 1.935571 21 8 0 3.582232 -0.284414 3.075067 22 6 0 8.252979 0.285641 -0.131709 23 7 0 9.090410 1.170658 -0.655836 24 1 0 8.428527 -0.737343 -0.420667 25 6 0 8.989503 2.590526 -0.374559 26 6 0 10.109947 0.770678 -1.602622 27 1 0 9.953693 2.965820 -0.049941 28 1 0 8.260644 2.751941 0.400354 29 1 0 8.690705 3.129632 -1.267908 30 1 0 11.090033 1.072327 -1.249730 31 1 0 9.935673 1.232595 -2.568991 32 1 0 10.103851 -0.302887 -1.727571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519906 0.000000 3 O 1.400517 2.420637 0.000000 4 C 4.870210 5.909384 5.419025 0.000000 5 C 3.585454 4.546721 4.185114 1.434182 0.000000 6 C 3.485677 4.087282 4.034053 2.649930 1.418229 7 N 2.435157 2.865287 3.025924 3.652360 2.233837 8 N 1.436014 2.442975 2.289224 3.535473 2.183389 9 C 2.487071 3.667811 3.188098 2.424688 1.378700 10 N 3.003071 4.315602 3.625524 2.903471 2.450361 11 C 4.279857 5.567921 4.827379 2.464953 2.713842 12 N 5.014482 6.214381 5.555664 1.401129 2.323649 13 H 1.082034 2.150234 2.038784 4.983178 3.883971 14 H 2.144337 1.086934 2.698820 6.861564 5.529102 15 H 2.155003 1.083397 3.350615 5.839121 4.548792 16 H 2.149892 1.080801 2.677579 6.101459 4.677477 17 H 1.935652 2.505943 0.947377 6.345527 5.106614 18 N 5.297448 6.599256 5.774071 3.619343 4.073296 19 H 4.440151 4.856908 4.908836 3.125715 2.244410 20 H 5.991585 7.198838 6.500444 2.050901 3.238032 21 O 5.953949 6.903547 6.465234 1.197982 2.383881 22 C 5.231210 6.526738 5.622649 4.704423 4.883451 23 N 6.416272 7.670429 6.754937 5.901986 6.187857 24 H 4.402179 5.688277 4.744951 4.891016 4.751310 25 C 7.657022 8.916813 8.031648 6.309833 6.883858 26 C 6.768609 7.949964 6.992538 7.118823 7.212703 27 H 8.281060 9.444819 8.752799 7.095732 7.650282 28 H 7.567518 8.825050 8.018693 5.575060 6.313404 29 H 8.273729 9.606562 8.490624 6.859172 7.478144 30 H 7.410984 8.474616 7.759342 7.805677 7.916812 31 H 7.450632 8.699448 7.501488 7.696018 7.845787 32 H 5.986482 7.121841 6.161845 7.031838 6.911192 6 7 8 9 10 6 C 0.000000 7 N 1.289375 0.000000 8 N 2.122087 1.360812 0.000000 9 C 2.209663 2.228321 1.338973 0.000000 10 N 3.538769 3.533901 2.397004 1.354758 0.000000 11 C 4.069091 4.419789 3.496514 2.218787 1.295155 12 N 3.731155 4.460861 3.913575 2.587305 2.335771 13 H 4.127284 3.265985 2.016793 2.578495 2.588702 14 H 5.141252 3.908290 3.372424 4.527621 4.967327 15 H 4.143357 3.073779 2.696804 3.751438 4.374742 16 H 3.906700 2.632582 2.725091 4.054713 4.939077 17 H 4.907471 3.813437 3.115207 4.060779 4.378700 18 N 5.438578 5.752015 4.732747 3.527807 2.356110 19 H 1.070625 2.053483 3.143400 3.257014 4.559814 20 H 4.611587 5.424692 4.910857 3.582880 3.201170 21 O 3.228218 4.420483 4.566354 3.571089 4.095041 22 C 6.142815 6.210009 5.015190 4.022978 2.681416 23 N 7.464936 7.527230 6.310011 5.347477 4.001835 24 H 5.859103 5.712631 4.426348 3.660018 2.338919 25 C 8.248277 8.494997 7.372138 6.269208 4.984470 26 C 8.386201 8.257919 6.956154 6.196326 4.855042 27 H 8.999834 9.210129 8.060988 7.000753 5.705888 28 H 7.713907 8.103911 7.087965 5.885936 4.702054 29 H 8.843066 9.109992 8.003067 6.897862 5.633927 30 H 9.089558 8.946622 7.634822 6.897131 5.556884 31 H 9.027601 8.923672 7.643656 6.872556 5.554254 32 H 7.967652 7.689319 6.351857 5.764637 4.480566 11 12 13 14 15 11 C 0.000000 12 N 1.359089 0.000000 13 H 3.872091 4.836234 0.000000 14 H 6.252015 7.041000 2.481522 0.000000 15 H 5.547715 6.144051 2.485593 1.757692 0.000000 16 H 6.145304 6.617988 3.045369 1.765657 1.761679 17 H 5.606947 6.426349 2.394888 2.387249 3.520298 18 N 1.369831 2.268647 4.689889 7.152360 6.564465 19 H 4.958084 4.402565 5.152620 5.920925 4.879886 20 H 2.017671 0.997344 5.758918 8.010930 7.099959 21 O 3.527478 2.256750 6.141522 7.899319 6.798424 22 C 2.260038 3.440426 4.445523 6.895381 6.557610 23 N 3.514779 4.566229 5.554373 7.936191 7.686190 24 H 2.480223 3.815770 3.554637 5.962293 5.803479 25 C 4.179559 4.910207 6.843475 9.260136 8.864637 26 C 4.669349 5.846285 5.823291 8.020814 8.036511 27 H 4.964733 5.708010 7.397416 9.737857 9.307582 28 H 3.695643 4.182893 6.840056 9.286835 8.718483 29 H 4.813224 5.472818 7.500230 9.928825 9.646841 30 H 5.362955 6.518261 6.405689 8.500308 8.457307 31 H 5.307583 6.413146 6.561868 8.747218 8.879136 32 H 4.586949 5.875213 5.022383 7.105556 7.272633 16 17 18 19 20 16 H 0.000000 17 H 2.794519 0.000000 18 N 7.283956 6.453431 0.000000 19 H 4.493113 5.751247 6.314497 0.000000 20 H 7.613839 7.361747 2.365106 5.174437 0.000000 21 O 6.985408 7.404134 4.515195 3.324639 2.455443 22 C 7.324961 6.150337 1.284083 7.108236 3.641081 23 N 8.521015 7.190996 2.299453 8.421160 4.561235 24 H 6.524407 5.189274 2.061703 6.885016 4.252935 25 C 9.733651 8.534298 2.811782 9.122738 4.603641 26 C 8.864487 7.250718 3.617488 9.395220 5.942473 27 H 10.319306 9.205775 3.628715 9.882555 5.394698 28 H 9.580494 8.617720 2.372258 8.518946 3.737290 29 H 10.389143 8.980703 3.474551 9.698731 5.102798 30 H 9.443238 7.975157 4.275695 10.099982 6.573011 31 H 9.571808 7.738943 4.221416 10.019590 6.438882 32 H 8.051066 6.333145 3.797629 9.009944 6.147327 21 22 23 24 25 21 O 0.000000 22 C 5.694230 0.000000 23 N 6.810058 1.326368 0.000000 24 H 5.992652 1.077409 2.033189 0.000000 25 C 7.028782 2.431859 1.450974 3.375134 0.000000 26 C 8.099695 2.418093 1.447703 2.549180 2.464828 27 H 7.805460 3.175291 2.082060 4.022062 1.084382 28 H 6.185554 2.523050 2.074730 3.588504 1.076002 29 H 7.524203 3.093676 2.090927 3.967373 1.085351 30 H 8.769931 3.149241 2.088270 3.323532 2.735521 31 H 8.632666 3.109425 2.092479 3.281378 2.748590 32 H 8.099209 2.513736 2.084949 2.168746 3.382936 26 27 28 29 30 26 C 0.000000 27 H 2.693303 0.000000 28 H 3.370050 1.764916 0.000000 29 H 2.773255 1.762220 1.763717 0.000000 30 H 1.084479 2.513180 3.680940 3.160635 0.000000 31 H 1.085176 3.057778 3.732445 2.615628 1.760308 32 H 1.080830 3.677151 4.154209 3.740382 1.758438 31 32 31 H 0.000000 32 H 1.758971 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254675 -2.049010 -0.072541 2 6 0 3.352169 -2.637833 -0.943693 3 8 0 2.380080 -2.445481 1.264820 4 6 0 0.805001 2.598456 0.063298 5 6 0 1.720314 1.495206 0.019480 6 6 0 3.128025 1.323703 0.037052 7 7 0 3.444223 0.075351 -0.027164 8 7 0 2.273110 -0.613451 -0.103672 9 6 0 1.220372 0.212750 -0.059132 10 7 0 -0.080909 -0.161540 -0.103235 11 6 0 -0.910248 0.831969 -0.052619 12 7 0 -0.514885 2.130208 0.020775 13 1 0 1.281553 -2.335340 -0.449166 14 1 0 3.280918 -3.722399 -0.935545 15 1 0 3.248849 -2.300217 -1.967944 16 1 0 4.324373 -2.344867 -0.573395 17 1 0 2.533104 -3.379534 1.305476 18 7 0 -2.273578 0.700151 -0.072477 19 1 0 3.886770 2.076992 0.092731 20 1 0 -1.233816 2.820617 0.054971 21 8 0 1.027916 3.773734 0.128039 22 6 0 -2.739554 -0.494104 0.001631 23 7 0 -4.034431 -0.778314 -0.040467 24 1 0 -2.087329 -1.345500 0.104276 25 6 0 -5.047738 0.252145 -0.169648 26 6 0 -4.510710 -2.136304 0.117213 27 1 0 -5.715441 0.004354 -0.987362 28 1 0 -4.574367 1.198429 -0.365219 29 1 0 -5.629723 0.322596 0.743762 30 1 0 -5.117159 -2.423469 -0.734756 31 1 0 -5.114060 -2.227356 1.014590 32 1 0 -3.676173 -2.819036 0.192169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866367 0.2600333 0.1865455 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.4034643164 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000116 -0.000114 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261049980 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023607 -0.000073067 -0.000065756 2 6 0.000008683 0.000022976 -0.000003168 3 8 0.000055480 0.000069513 -0.000004044 4 6 0.000009353 -0.000092773 0.000005207 5 6 0.000036226 -0.000041561 0.000022880 6 6 -0.000007660 0.000006961 -0.000078018 7 7 0.000020102 -0.000051723 0.000056621 8 7 -0.000024939 0.000052429 0.000081132 9 6 -0.000067667 -0.000050385 -0.000017725 10 7 0.000102775 0.000072829 0.000032952 11 6 -0.000264824 -0.000035237 -0.000096419 12 7 0.000140139 0.000038394 -0.000003954 13 1 -0.000011092 0.000014149 0.000007563 14 1 0.000005106 -0.000007279 0.000004832 15 1 0.000000638 -0.000001983 -0.000002586 16 1 0.000001354 -0.000005382 0.000002569 17 1 -0.000031621 -0.000049421 0.000010213 18 7 0.000093803 0.000037560 -0.000038630 19 1 0.000004531 -0.000015579 0.000001803 20 1 0.000012655 -0.000004667 0.000003212 21 8 -0.000124473 0.000087071 0.000073907 22 6 0.000034635 -0.000057316 0.000098271 23 7 0.000044232 0.000143160 -0.000072354 24 1 -0.000000415 0.000030290 -0.000033531 25 6 0.000017666 -0.000039443 -0.000049119 26 6 0.000013594 -0.000033037 -0.000014588 27 1 -0.000012983 -0.000012356 0.000018499 28 1 -0.000010644 0.000012603 0.000022481 29 1 -0.000016010 0.000001290 0.000013820 30 1 0.000003966 -0.000015111 0.000013996 31 1 -0.000000312 0.000009989 0.000016839 32 1 -0.000008692 -0.000012895 -0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264824 RMS 0.000053724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167854 RMS 0.000032225 Search for a local minimum. Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 DE= -1.02D-06 DEPred=-8.49D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.7590D+00 5.6134D-02 Trust test= 1.20D+00 RLast= 1.87D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00229 0.00243 0.00377 0.00682 Eigenvalues --- 0.00982 0.01180 0.01255 0.01379 0.01449 Eigenvalues --- 0.01765 0.01967 0.02119 0.02205 0.02639 Eigenvalues --- 0.03620 0.04137 0.05186 0.05416 0.05490 Eigenvalues --- 0.05522 0.05643 0.06357 0.06575 0.07425 Eigenvalues --- 0.07454 0.07554 0.07641 0.08504 0.10920 Eigenvalues --- 0.15694 0.15839 0.15875 0.15977 0.15995 Eigenvalues --- 0.16002 0.16009 0.16033 0.16069 0.16157 Eigenvalues --- 0.16240 0.16598 0.17868 0.18093 0.20270 Eigenvalues --- 0.22557 0.23815 0.24262 0.24571 0.24843 Eigenvalues --- 0.24928 0.25058 0.25338 0.26798 0.27685 Eigenvalues --- 0.27807 0.28272 0.33306 0.33494 0.33595 Eigenvalues --- 0.33675 0.33698 0.33899 0.33972 0.34011 Eigenvalues --- 0.34076 0.34145 0.34293 0.34660 0.35782 Eigenvalues --- 0.36859 0.37288 0.37704 0.38520 0.40811 Eigenvalues --- 0.41353 0.44055 0.44365 0.46832 0.47709 Eigenvalues --- 0.48328 0.49938 0.50435 0.52342 0.58939 Eigenvalues --- 0.61095 0.69467 0.72255 0.84431 1.08143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.21281901D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31360 -0.38962 -1.54282 0.48673 0.36367 RFO-DIIS coefs: -0.08066 -0.27162 0.12071 Iteration 1 RMS(Cart)= 0.00397501 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87221 -0.00000 0.00003 0.00003 0.00005 2.87226 R2 2.64659 -0.00002 -0.00020 0.00006 -0.00015 2.64645 R3 2.71367 0.00005 0.00007 0.00005 0.00012 2.71380 R4 2.04475 -0.00000 -0.00001 -0.00003 -0.00003 2.04471 R5 2.05401 0.00000 0.00004 -0.00001 0.00003 2.05404 R6 2.04732 -0.00000 0.00000 -0.00001 -0.00000 2.04732 R7 2.04242 0.00000 0.00005 0.00000 0.00005 2.04247 R8 1.79028 0.00001 -0.00007 0.00004 -0.00002 1.79026 R9 2.71021 0.00007 -0.00022 0.00013 -0.00009 2.71012 R10 2.64775 0.00013 0.00051 -0.00019 0.00033 2.64808 R11 2.26386 0.00017 0.00016 -0.00013 0.00003 2.26389 R12 2.68007 0.00002 -0.00010 0.00012 0.00003 2.68009 R13 2.60537 -0.00000 0.00050 -0.00023 0.00027 2.60564 R14 2.43657 -0.00001 -0.00002 -0.00000 -0.00002 2.43654 R15 2.02319 -0.00000 0.00003 -0.00002 0.00001 2.02320 R16 2.57156 -0.00000 0.00000 0.00000 0.00000 2.57157 R17 2.53029 0.00001 -0.00012 0.00005 -0.00008 2.53022 R18 2.56012 0.00009 -0.00013 0.00015 0.00002 2.56014 R19 2.44749 -0.00001 0.00000 0.00004 0.00004 2.44753 R20 2.56831 -0.00002 -0.00050 0.00032 -0.00018 2.56813 R21 2.58861 0.00015 0.00037 -0.00012 0.00026 2.58886 R22 1.88471 -0.00001 -0.00003 0.00000 -0.00002 1.88468 R23 2.42657 0.00004 0.00043 -0.00038 0.00004 2.42661 R24 2.50647 0.00008 0.00002 -0.00001 0.00001 2.50648 R25 2.03601 -0.00002 0.00022 -0.00027 -0.00005 2.03596 R26 2.74194 -0.00003 -0.00007 -0.00008 -0.00014 2.74180 R27 2.73576 0.00001 0.00003 -0.00011 -0.00008 2.73568 R28 2.04919 -0.00001 0.00011 -0.00006 0.00004 2.04923 R29 2.03335 0.00003 0.00015 -0.00013 0.00002 2.03337 R30 2.05102 -0.00001 -0.00001 -0.00000 -0.00001 2.05101 R31 2.04937 0.00000 0.00014 -0.00005 0.00009 2.04946 R32 2.05069 -0.00001 -0.00006 0.00000 -0.00005 2.05063 R33 2.04247 0.00001 0.00003 -0.00003 0.00000 2.04247 A1 1.95302 0.00002 0.00014 0.00005 0.00019 1.95321 A2 1.94506 -0.00001 0.00004 -0.00018 -0.00014 1.94492 A3 1.92557 -0.00000 -0.00009 0.00005 -0.00004 1.92554 A4 1.87816 0.00000 -0.00003 0.00017 0.00014 1.87831 A5 1.91558 -0.00000 -0.00001 0.00005 0.00004 1.91562 A6 1.84267 0.00000 -0.00007 -0.00015 -0.00021 1.84246 A7 1.91233 0.00001 0.00020 0.00001 0.00021 1.91254 A8 1.93080 -0.00000 -0.00022 0.00006 -0.00015 1.93065 A9 1.92638 0.00001 -0.00004 0.00004 0.00001 1.92639 A10 1.88787 -0.00001 -0.00009 -0.00001 -0.00010 1.88777 A11 1.90379 -0.00001 0.00009 -0.00003 0.00006 1.90385 A12 1.90204 -0.00000 0.00006 -0.00009 -0.00002 1.90202 A13 1.91192 0.00002 -0.00001 0.00030 0.00029 1.91222 A14 1.92112 -0.00002 -0.00007 0.00006 -0.00001 1.92111 A15 2.26214 0.00003 0.00024 -0.00008 0.00016 2.26229 A16 2.09993 -0.00001 -0.00017 0.00002 -0.00015 2.09978 A17 2.38347 0.00002 0.00007 -0.00000 0.00006 2.38353 A18 2.07815 -0.00001 0.00003 -0.00004 -0.00001 2.07814 A19 1.82157 -0.00001 -0.00010 0.00004 -0.00006 1.82151 A20 1.93893 0.00003 -0.00003 0.00014 0.00011 1.93904 A21 2.23826 0.00000 -0.00021 0.00012 -0.00009 2.23818 A22 2.10599 -0.00003 0.00024 -0.00026 -0.00002 2.10597 A23 1.85648 -0.00003 0.00021 -0.00033 -0.00012 1.85637 A24 2.11278 -0.00004 -0.00007 -0.00029 -0.00034 2.11244 A25 2.22186 0.00001 0.00025 -0.00004 0.00023 2.22209 A26 1.94167 0.00003 -0.00012 0.00031 0.00019 1.94186 A27 1.86582 -0.00001 0.00005 -0.00017 -0.00012 1.86570 A28 2.22327 0.00000 -0.00015 0.00009 -0.00006 2.22321 A29 2.19399 0.00001 0.00010 0.00008 0.00018 2.19418 A30 1.98434 0.00002 0.00005 0.00000 0.00006 1.98440 A31 2.15147 -0.00001 0.00013 -0.00013 0.00001 2.15148 A32 2.16871 -0.00004 0.00044 -0.00055 -0.00010 2.16860 A33 1.96300 0.00005 -0.00058 0.00067 0.00009 1.96309 A34 2.20794 0.00001 -0.00001 0.00002 0.00001 2.20795 A35 2.03383 0.00000 0.00005 -0.00003 0.00002 2.03385 A36 2.04138 -0.00001 -0.00005 0.00002 -0.00004 2.04135 A37 2.03737 0.00010 0.00109 -0.00099 0.00010 2.03746 A38 2.15523 0.00002 -0.00062 0.00056 -0.00007 2.15516 A39 2.11854 0.00002 0.00079 -0.00054 0.00025 2.11879 A40 2.00941 -0.00004 -0.00016 -0.00002 -0.00018 2.00923 A41 2.13227 -0.00001 -0.00015 0.00026 0.00004 2.13231 A42 2.11615 -0.00006 0.00038 -0.00026 0.00006 2.11621 A43 2.03322 0.00007 0.00015 -0.00001 0.00007 2.03329 A44 1.91226 -0.00001 0.00054 -0.00044 0.00010 1.91236 A45 1.91082 0.00001 0.00018 -0.00017 0.00001 1.91083 A46 1.92372 0.00002 -0.00018 0.00019 0.00001 1.92374 A47 1.91218 -0.00001 -0.00021 0.00009 -0.00012 1.91205 A48 1.89577 0.00001 -0.00022 0.00024 0.00002 1.89579 A49 1.90899 -0.00001 -0.00011 0.00009 -0.00002 1.90897 A50 1.92495 -0.00000 0.00084 -0.00050 0.00034 1.92529 A51 1.93017 -0.00001 -0.00031 -0.00000 -0.00032 1.92986 A52 1.92417 -0.00000 0.00012 -0.00013 -0.00001 1.92416 A53 1.89285 0.00001 -0.00024 0.00024 0.00000 1.89285 A54 1.89547 -0.00000 -0.00010 0.00019 0.00009 1.89556 A55 1.89541 0.00001 -0.00032 0.00022 -0.00011 1.89531 D1 1.08437 0.00000 -0.00002 -0.00022 -0.00024 1.08413 D2 -3.11896 -0.00000 -0.00015 -0.00018 -0.00032 -3.11928 D3 -1.01242 -0.00000 -0.00023 -0.00022 -0.00045 -1.01287 D4 -3.09490 0.00001 0.00007 -0.00009 -0.00002 -3.09492 D5 -1.01503 0.00000 -0.00006 -0.00005 -0.00011 -1.01514 D6 1.09151 0.00000 -0.00014 -0.00009 -0.00023 1.09127 D7 -1.05377 -0.00000 -0.00004 -0.00036 -0.00040 -1.05417 D8 1.02609 -0.00000 -0.00017 -0.00032 -0.00048 1.02561 D9 3.13263 -0.00000 -0.00025 -0.00036 -0.00061 3.13202 D10 -0.81646 0.00003 0.00878 0.00096 0.00974 -0.80672 D11 -2.95888 0.00003 0.00866 0.00104 0.00970 -2.94919 D12 1.32737 0.00003 0.00876 0.00109 0.00985 1.33722 D13 -0.75321 -0.00001 -0.00427 0.00021 -0.00405 -0.75726 D14 2.52555 -0.00001 -0.00528 0.00035 -0.00493 2.52062 D15 1.39411 0.00000 -0.00408 0.00027 -0.00381 1.39030 D16 -1.61032 0.00001 -0.00510 0.00041 -0.00469 -1.61501 D17 -2.84408 0.00000 -0.00414 0.00034 -0.00380 -2.84788 D18 0.43467 0.00000 -0.00515 0.00048 -0.00468 0.43000 D19 -3.13477 -0.00000 -0.00088 0.00028 -0.00059 -3.13537 D20 0.00478 -0.00000 -0.00005 -0.00011 -0.00016 0.00463 D21 0.00543 0.00001 -0.00043 -0.00015 -0.00057 0.00486 D22 -3.13820 0.00001 0.00040 -0.00054 -0.00014 -3.13833 D23 -0.00111 0.00002 0.00095 -0.00044 0.00051 -0.00060 D24 3.13172 0.00002 -0.00115 0.00082 -0.00033 3.13139 D25 -3.14146 0.00001 0.00055 -0.00006 0.00049 -3.14097 D26 -0.00863 0.00001 -0.00155 0.00120 -0.00035 -0.00898 D27 -3.14095 0.00003 0.00045 -0.00001 0.00043 -3.14052 D28 -0.00107 -0.00000 0.00057 -0.00015 0.00041 -0.00066 D29 0.00248 0.00003 -0.00030 0.00034 0.00004 0.00252 D30 -3.14083 -0.00000 -0.00018 0.00020 0.00002 -3.14081 D31 3.12739 -0.00002 -0.00010 -0.00016 -0.00027 3.12712 D32 0.00066 0.00000 -0.00055 0.00042 -0.00013 0.00053 D33 -0.01565 -0.00002 0.00049 -0.00044 0.00004 -0.01561 D34 3.14081 0.00000 0.00004 0.00015 0.00018 3.14099 D35 0.01150 -0.00003 -0.00001 -0.00010 -0.00010 0.01140 D36 -3.12853 0.00000 -0.00012 0.00003 -0.00009 -3.12861 D37 -3.04685 0.00002 -0.00055 -0.00007 -0.00063 -3.04747 D38 -0.02222 0.00002 0.00033 -0.00020 0.00013 -0.02209 D39 3.03941 -0.00001 0.00041 0.00026 0.00066 3.04007 D40 -0.11673 -0.00002 0.00084 -0.00032 0.00052 -0.11621 D41 0.02383 0.00000 -0.00053 0.00042 -0.00011 0.02373 D42 -3.13231 -0.00001 -0.00009 -0.00015 -0.00024 -3.13255 D43 -0.01010 -0.00001 0.00025 -0.00015 0.00010 -0.01000 D44 -3.13418 0.00001 -0.00028 0.00054 0.00026 -3.13391 D45 0.01378 0.00003 0.00067 -0.00042 0.00025 0.01403 D46 -3.13303 -0.00007 0.00012 -0.00028 -0.00016 -3.13319 D47 -0.00911 -0.00004 -0.00137 0.00077 -0.00060 -0.00972 D48 3.14128 -0.00004 0.00073 -0.00050 0.00024 3.14152 D49 3.13715 0.00006 -0.00088 0.00065 -0.00023 3.13691 D50 0.00436 0.00006 0.00123 -0.00062 0.00061 0.00496 D51 0.12918 0.00003 0.00092 -0.00127 -0.00035 0.12883 D52 -3.01713 -0.00006 0.00042 -0.00115 -0.00073 -3.01786 D53 -3.11055 0.00003 -0.00037 0.00030 -0.00006 -3.11061 D54 0.03120 0.00004 -0.00082 0.00123 0.00041 0.03162 D55 -0.00500 0.00002 0.00161 0.00021 0.00181 -0.00319 D56 -3.08470 0.00001 -0.00219 0.00040 -0.00179 -3.08649 D57 3.13644 0.00000 0.00203 -0.00067 0.00136 3.13781 D58 0.05675 -0.00001 -0.00177 -0.00048 -0.00224 0.05451 D59 2.24149 -0.00002 -0.00171 -0.00087 -0.00258 2.23890 D60 0.14408 0.00000 -0.00189 -0.00061 -0.00250 0.14158 D61 -1.95651 0.00000 -0.00176 -0.00073 -0.00249 -1.95900 D62 -0.95924 -0.00001 0.00192 -0.00106 0.00086 -0.95837 D63 -3.05664 0.00001 0.00174 -0.00080 0.00095 -3.05569 D64 1.12595 0.00001 0.00187 -0.00092 0.00096 1.12691 D65 -2.16316 0.00002 0.00694 0.00062 0.00756 -2.15560 D66 2.02633 0.00002 0.00690 0.00064 0.00754 2.03387 D67 -0.07006 0.00002 0.00743 0.00045 0.00788 -0.06218 D68 1.03697 0.00001 0.00337 0.00078 0.00415 1.04112 D69 -1.05673 0.00001 0.00333 0.00081 0.00413 -1.05260 D70 3.13007 0.00001 0.00386 0.00062 0.00447 3.13455 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.021696 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-3.053741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.880001 -4.679315 0.781041 2 6 0 7.244751 -5.934860 1.556130 3 8 0 6.289767 -4.979874 -0.452863 4 6 0 4.490719 -0.790155 2.480018 5 6 0 4.787350 -2.177550 2.270534 6 6 0 4.205299 -3.420523 2.627821 7 7 0 4.898845 -4.406431 2.170181 8 7 0 5.958389 -3.858437 1.515288 9 6 0 5.907557 -2.520767 1.543523 10 7 0 6.807494 -1.682928 0.974725 11 6 0 6.536243 -0.429043 1.152691 12 7 0 5.460022 0.008114 1.858032 13 1 0 7.757064 -4.064692 0.626912 14 1 0 7.977716 -6.509094 0.995344 15 1 0 7.678559 -5.678590 2.515234 16 1 0 6.367429 -6.544786 1.718882 17 1 0 6.792800 -5.653596 -0.889390 18 7 0 7.295190 0.601075 0.663133 19 1 0 3.316140 -3.596446 3.197641 20 1 0 5.341212 0.995258 1.936136 21 8 0 3.582680 -0.284578 3.075887 22 6 0 8.252345 0.285966 -0.132788 23 7 0 9.089703 1.171141 -0.656778 24 1 0 8.427682 -0.736792 -0.422585 25 6 0 8.990311 2.590598 -0.373288 26 6 0 10.110449 0.771204 -1.602212 27 1 0 9.954598 2.964227 -0.046966 28 1 0 8.260853 2.751676 0.401150 29 1 0 8.693105 3.131554 -1.266043 30 1 0 11.090894 1.066957 -1.245205 31 1 0 9.940837 1.238400 -2.566841 32 1 0 10.099996 -0.301713 -1.732345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519934 0.000000 3 O 1.400440 2.420753 0.000000 4 C 4.870396 5.908152 5.421449 0.000000 5 C 3.585611 4.546051 4.186546 1.434133 0.000000 6 C 3.485568 4.087626 4.033261 2.649933 1.418245 7 N 2.434985 2.866432 3.023881 3.652399 2.233923 8 N 1.436080 2.442934 2.289334 3.535409 2.183372 9 C 2.487237 3.666644 3.190430 2.424763 1.378843 10 N 3.003515 4.313717 3.629862 2.903515 2.450460 11 C 4.280316 5.565858 4.832041 2.465029 2.713942 12 N 5.014801 6.212515 5.559562 1.401302 2.323741 13 H 1.082016 2.150219 2.038733 4.982530 3.883555 14 H 2.144527 1.086951 2.699071 6.860734 5.528727 15 H 2.154918 1.083395 3.350604 5.836126 4.547115 16 H 2.149944 1.080829 2.677957 6.100586 4.676935 17 H 1.935761 2.502787 0.947365 6.348665 5.107822 18 N 5.298000 6.596851 5.779560 3.619620 4.073543 19 H 4.440007 4.857647 4.907394 3.125683 2.244383 20 H 5.991902 7.196833 6.504558 2.051059 3.238100 21 O 5.954187 6.902617 6.467318 1.197999 2.383939 22 C 5.231866 6.524291 5.628786 4.704744 4.883754 23 N 6.417004 7.667859 6.761376 5.902273 6.188144 24 H 4.403126 5.686348 4.751352 4.891587 4.751914 25 C 7.657514 8.913646 8.038117 6.310085 6.884033 26 C 6.769332 7.947242 6.999537 7.119257 7.213092 27 H 8.280246 9.439647 8.758109 7.094717 7.649126 28 H 7.567740 8.821698 8.024424 5.574959 6.313247 29 H 8.275722 9.605325 8.498974 6.860964 7.479899 30 H 7.406547 8.465562 7.761623 7.803106 7.913401 31 H 7.456298 8.701921 7.514396 7.699974 7.850308 32 H 5.987394 7.120312 6.167667 7.031826 6.911297 6 7 8 9 10 6 C 0.000000 7 N 1.289363 0.000000 8 N 2.121986 1.360814 0.000000 9 C 2.209739 2.228436 1.338933 0.000000 10 N 3.538839 3.534052 2.397087 1.354766 0.000000 11 C 4.069185 4.419952 3.496590 2.218853 1.295175 12 N 3.731280 4.461004 3.913574 2.587362 2.335709 13 H 4.127182 3.266172 2.016677 2.577703 2.587558 14 H 5.141535 3.909076 3.372536 4.526898 4.966056 15 H 4.144283 3.076404 2.696633 3.748668 4.370038 16 H 3.906660 2.633053 2.724928 4.054005 4.938126 17 H 4.904340 3.808341 3.114693 4.064152 4.386496 18 N 5.438812 5.752284 4.732912 3.527961 2.356185 19 H 1.070630 2.053462 3.143316 3.257091 4.559876 20 H 4.611707 5.424823 4.910843 3.582921 3.201090 21 O 3.228400 4.420663 4.566392 3.571238 4.095082 22 C 6.143094 6.210331 5.015423 4.023158 2.681552 23 N 7.465211 7.527569 6.310282 5.347669 4.001998 24 H 5.859685 5.713263 4.426898 3.660488 2.339371 25 C 8.248428 8.495160 7.372200 6.269258 4.984462 26 C 8.386570 8.258309 6.956435 6.196533 4.855191 27 H 8.998553 9.208853 8.059719 6.999525 5.704749 28 H 7.713729 8.103768 7.087753 5.885718 4.701803 29 H 8.844902 9.111820 8.004652 6.899397 5.635230 30 H 9.085660 8.942276 7.630363 6.893167 5.553150 31 H 9.032523 8.928895 7.648622 6.877046 5.558298 32 H 7.967778 7.689629 6.352190 5.764725 4.480687 11 12 13 14 15 11 C 0.000000 12 N 1.358993 0.000000 13 H 3.871019 4.835266 0.000000 14 H 6.250570 7.039674 2.481840 0.000000 15 H 5.542486 6.139415 2.485275 1.757640 0.000000 16 H 6.144215 6.616890 3.045382 1.765731 1.761685 17 H 5.615325 6.432697 2.398666 2.384979 3.518048 18 N 1.369967 2.268750 4.688712 7.150574 6.558311 19 H 4.958158 4.402685 5.152642 5.921480 4.881773 20 H 2.017552 0.997331 5.757908 8.009465 7.094983 21 O 3.527476 2.256824 6.141028 7.898708 6.796022 22 C 2.260243 3.440586 4.444172 6.893543 6.551120 23 N 3.514957 4.566342 5.553173 7.934231 7.679310 24 H 2.480674 3.816163 3.553321 5.960911 5.797701 25 C 4.179628 4.910291 6.842089 9.257586 8.856846 26 C 4.669586 5.846543 5.821795 8.018640 8.029153 27 H 4.963729 5.706911 7.395198 9.733359 9.297500 28 H 3.695411 4.182617 6.838687 9.284131 8.710786 29 H 4.814580 5.474354 7.499694 9.928129 9.640851 30 H 5.360295 6.515976 6.399458 8.491671 8.443183 31 H 5.310983 6.416448 6.564427 8.750238 8.876381 32 H 4.586936 5.875046 5.021497 7.104642 7.267468 16 17 18 19 20 16 H 0.000000 17 H 2.788950 0.000000 18 N 7.282765 6.464026 0.000000 19 H 4.493306 5.746552 6.314725 0.000000 20 H 7.612659 7.368715 2.365152 5.174559 0.000000 21 O 6.984732 7.406392 4.515362 3.324806 2.455494 22 C 7.323985 6.162882 1.284107 7.108516 3.641186 23 N 8.519980 7.204645 2.299439 8.421429 4.561285 24 H 6.524057 5.202472 2.061846 6.885603 4.253217 25 C 9.732005 8.547641 2.811727 9.122898 4.603745 26 C 8.863610 7.265877 3.617516 9.395616 5.942704 27 H 10.315392 9.218108 3.627834 9.881247 5.393780 28 H 9.578396 8.629558 2.371966 8.518756 3.737043 29 H 10.389904 8.996216 3.475516 9.700630 5.104204 30 H 9.435866 7.985365 4.273894 10.096188 6.571523 31 H 9.576776 7.760386 4.223549 10.024550 6.441464 32 H 8.051024 6.347502 3.797405 9.010036 6.147025 21 22 23 24 25 21 O 0.000000 22 C 5.694461 0.000000 23 N 6.810229 1.326374 0.000000 24 H 5.993150 1.077385 2.033058 0.000000 25 C 7.028935 2.431823 1.450898 3.374982 0.000000 26 C 8.100066 2.418102 1.447660 2.548976 2.464784 27 H 7.804376 3.174605 2.082083 4.021206 1.084405 28 H 6.185334 2.522873 2.074679 3.588283 1.076015 29 H 7.525873 3.094497 2.090865 3.968119 1.085346 30 H 8.767655 3.147186 2.088508 3.320077 2.737549 31 H 8.636319 3.111711 2.092198 3.284639 2.746564 32 H 8.099062 2.513517 2.084906 2.168272 3.382884 26 27 28 29 30 26 C 0.000000 27 H 2.693034 0.000000 28 H 3.369975 1.764868 0.000000 29 H 2.773649 1.762247 1.763712 0.000000 30 H 1.084526 2.515269 3.682105 3.164236 0.000000 31 H 1.085149 3.054249 3.731128 2.613990 1.760326 32 H 1.080830 3.678044 4.154206 3.739533 1.758534 31 32 31 H 0.000000 32 H 1.758881 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255132 -2.048857 -0.071303 2 6 0 3.348679 -2.637148 -0.947813 3 8 0 2.386774 -2.445456 1.265338 4 6 0 0.804646 2.598604 0.062660 5 6 0 1.720012 1.495433 0.019552 6 6 0 3.127750 1.323983 0.036729 7 7 0 3.444098 0.075652 -0.026921 8 7 0 2.272969 -0.613227 -0.102519 9 6 0 1.220103 0.212756 -0.058154 10 7 0 -0.081187 -0.161587 -0.101780 11 6 0 -0.910603 0.831914 -0.051767 12 7 0 -0.515361 2.130163 0.020325 13 1 0 1.280351 -2.335270 -0.443498 14 1 0 3.278119 -3.721774 -0.939543 15 1 0 3.240078 -2.299481 -1.971498 16 1 0 4.322557 -2.343607 -0.582316 17 1 0 2.548801 -3.378019 1.305018 18 7 0 -2.274046 0.699842 -0.071513 19 1 0 3.886429 2.077395 0.091727 20 1 0 -1.234359 2.820491 0.054360 21 8 0 1.027290 3.773990 0.126703 22 6 0 -2.739938 -0.494448 0.002951 23 7 0 -4.034823 -0.778678 -0.038943 24 1 0 -2.087891 -1.345881 0.106177 25 6 0 -5.048029 0.251476 -0.170487 26 6 0 -4.511010 -2.136865 0.116920 27 1 0 -5.714018 0.003443 -0.989555 28 1 0 -4.574459 1.197820 -0.365353 29 1 0 -5.631901 0.322075 0.741700 30 1 0 -5.111657 -2.425710 -0.738644 31 1 0 -5.120125 -2.227202 1.010433 32 1 0 -3.676424 -2.818790 0.198392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5865455 0.2599703 0.1865205 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.3454764330 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000107 -0.000087 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261051334 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010485 -0.000050874 -0.000044682 2 6 0.000004869 0.000014349 -0.000012147 3 8 0.000053402 0.000063098 -0.000016682 4 6 0.000032939 0.000015850 -0.000020141 5 6 0.000119884 -0.000097786 -0.000025360 6 6 -0.000056953 0.000036360 -0.000045655 7 7 0.000045044 0.000010034 0.000046378 8 7 0.000027267 -0.000009910 0.000027141 9 6 -0.000166727 -0.000000705 0.000067630 10 7 0.000095393 0.000046612 0.000009076 11 6 -0.000125528 -0.000005884 -0.000136871 12 7 0.000032683 -0.000002810 0.000012632 13 1 -0.000006858 0.000005006 0.000003927 14 1 0.000000637 -0.000001995 0.000003509 15 1 -0.000003425 -0.000004763 -0.000002019 16 1 0.000004157 -0.000003775 0.000004374 17 1 -0.000030830 -0.000037447 0.000018672 18 7 0.000049601 -0.000060397 0.000014819 19 1 0.000005139 -0.000014954 0.000002328 20 1 0.000005441 0.000006238 0.000018252 21 8 -0.000086483 0.000050223 0.000056575 22 6 -0.000011397 -0.000015507 0.000066791 23 7 0.000038455 0.000098790 -0.000029449 24 1 -0.000020731 0.000002855 -0.000010179 25 6 0.000009271 0.000017639 -0.000027761 26 6 0.000033343 -0.000034796 -0.000033491 27 1 -0.000012590 -0.000013886 0.000009293 28 1 -0.000009223 0.000009040 0.000011287 29 1 -0.000007636 -0.000004879 0.000012809 30 1 -0.000004529 -0.000007285 0.000006936 31 1 -0.000003057 0.000002249 0.000015880 32 1 -0.000001074 -0.000010688 -0.000003873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166727 RMS 0.000042959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114885 RMS 0.000022268 Search for a local minimum. Step number 35 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 DE= -1.35D-06 DEPred=-3.05D-07 R= 4.44D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.7590D+00 7.7789D-02 Trust test= 4.44D+00 RLast= 2.59D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00159 0.00231 0.00374 0.00665 Eigenvalues --- 0.00895 0.01202 0.01341 0.01406 0.01487 Eigenvalues --- 0.01734 0.01978 0.02120 0.02209 0.02637 Eigenvalues --- 0.03653 0.04155 0.05193 0.05422 0.05501 Eigenvalues --- 0.05523 0.05643 0.06360 0.06576 0.07434 Eigenvalues --- 0.07453 0.07560 0.07656 0.08509 0.09886 Eigenvalues --- 0.15614 0.15857 0.15899 0.15974 0.15995 Eigenvalues --- 0.16003 0.16015 0.16050 0.16064 0.16230 Eigenvalues --- 0.16289 0.16666 0.17866 0.18116 0.20259 Eigenvalues --- 0.22585 0.23815 0.24228 0.24574 0.24884 Eigenvalues --- 0.24907 0.25076 0.25806 0.26972 0.27406 Eigenvalues --- 0.27730 0.27945 0.33138 0.33483 0.33495 Eigenvalues --- 0.33652 0.33685 0.33872 0.33973 0.34018 Eigenvalues --- 0.34075 0.34159 0.34376 0.34665 0.35804 Eigenvalues --- 0.36862 0.37261 0.37703 0.38571 0.40791 Eigenvalues --- 0.41409 0.43929 0.44817 0.46724 0.47799 Eigenvalues --- 0.48338 0.48874 0.49908 0.52141 0.60173 Eigenvalues --- 0.65203 0.69430 0.71760 0.84830 1.05008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.47063655D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.26324 -1.04698 -0.41854 -0.02147 0.63937 RFO-DIIS coefs: -0.28506 -0.16401 0.03343 0.00000 Iteration 1 RMS(Cart)= 0.00494935 RMS(Int)= 0.00001820 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87226 -0.00000 0.00000 0.00009 0.00009 2.87235 R2 2.64645 -0.00002 -0.00016 -0.00005 -0.00021 2.64624 R3 2.71380 0.00004 0.00012 0.00006 0.00018 2.71398 R4 2.04471 -0.00000 -0.00006 -0.00001 -0.00006 2.04465 R5 2.05404 -0.00000 0.00002 0.00000 0.00003 2.05407 R6 2.04732 -0.00000 -0.00003 0.00001 -0.00002 2.04730 R7 2.04247 -0.00000 0.00008 -0.00001 0.00006 2.04253 R8 1.79026 0.00000 -0.00013 0.00008 -0.00006 1.79020 R9 2.71012 0.00008 -0.00015 0.00016 0.00001 2.71013 R10 2.64808 0.00003 0.00017 -0.00006 0.00011 2.64818 R11 2.26389 0.00011 0.00007 0.00004 0.00010 2.26399 R12 2.68009 -0.00001 0.00001 -0.00006 -0.00005 2.68005 R13 2.60564 -0.00007 0.00027 -0.00017 0.00010 2.60574 R14 2.43654 0.00001 -0.00002 0.00004 0.00002 2.43656 R15 2.02320 -0.00000 0.00003 -0.00002 0.00000 2.02320 R16 2.57157 -0.00001 0.00005 -0.00007 -0.00002 2.57154 R17 2.53022 0.00001 -0.00010 0.00004 -0.00007 2.53015 R18 2.56014 0.00006 0.00000 0.00002 0.00002 2.56016 R19 2.44753 -0.00002 0.00001 -0.00004 -0.00003 2.44750 R20 2.56813 0.00001 -0.00020 0.00014 -0.00005 2.56807 R21 2.58886 0.00001 0.00021 -0.00010 0.00010 2.58897 R22 1.88468 0.00001 -0.00003 0.00002 -0.00000 1.88468 R23 2.42661 -0.00001 -0.00004 0.00010 0.00006 2.42667 R24 2.50648 0.00008 0.00026 -0.00015 0.00011 2.50659 R25 2.03596 -0.00000 -0.00010 0.00010 0.00001 2.03597 R26 2.74180 0.00001 -0.00004 0.00002 -0.00003 2.74177 R27 2.73568 0.00004 -0.00003 0.00005 0.00002 2.73570 R28 2.04923 -0.00001 0.00006 -0.00003 0.00003 2.04926 R29 2.03337 0.00002 -0.00004 0.00008 0.00004 2.03342 R30 2.05101 -0.00001 -0.00002 -0.00002 -0.00003 2.05097 R31 2.04946 -0.00000 0.00012 -0.00005 0.00008 2.04953 R32 2.05063 -0.00001 -0.00005 -0.00002 -0.00007 2.05057 R33 2.04247 0.00001 -0.00005 0.00007 0.00002 2.04249 A1 1.95321 0.00001 0.00011 0.00016 0.00027 1.95348 A2 1.94492 -0.00000 -0.00021 0.00011 -0.00010 1.94482 A3 1.92554 -0.00000 -0.00003 0.00000 -0.00003 1.92551 A4 1.87831 -0.00000 0.00025 -0.00010 0.00015 1.87846 A5 1.91562 -0.00001 -0.00002 -0.00008 -0.00010 1.91552 A6 1.84246 0.00000 -0.00012 -0.00011 -0.00022 1.84224 A7 1.91254 0.00000 0.00023 0.00003 0.00026 1.91280 A8 1.93065 0.00000 -0.00024 0.00009 -0.00015 1.93050 A9 1.92639 0.00001 0.00001 0.00002 0.00003 1.92642 A10 1.88777 -0.00000 -0.00009 -0.00003 -0.00012 1.88764 A11 1.90385 -0.00000 0.00014 -0.00005 0.00010 1.90394 A12 1.90202 -0.00001 -0.00006 -0.00006 -0.00012 1.90190 A13 1.91222 0.00001 0.00035 -0.00000 0.00035 1.91256 A14 1.92111 -0.00002 0.00003 -0.00006 -0.00004 1.92107 A15 2.26229 0.00001 0.00003 0.00007 0.00009 2.26239 A16 2.09978 0.00001 -0.00006 -0.00000 -0.00006 2.09972 A17 2.38353 -0.00001 0.00001 -0.00002 -0.00000 2.38353 A18 2.07814 0.00000 -0.00003 0.00007 0.00005 2.07819 A19 1.82151 0.00000 0.00001 -0.00005 -0.00004 1.82147 A20 1.93904 -0.00001 -0.00003 0.00000 -0.00002 1.93902 A21 2.23818 0.00002 -0.00011 0.00011 -0.00000 2.23818 A22 2.10597 -0.00001 0.00014 -0.00011 0.00003 2.10599 A23 1.85637 0.00001 0.00003 0.00004 0.00008 1.85645 A24 2.11244 0.00001 -0.00029 0.00004 -0.00025 2.11219 A25 2.22209 0.00002 0.00032 0.00005 0.00037 2.22246 A26 1.94186 -0.00003 0.00007 -0.00014 -0.00007 1.94179 A27 1.86570 0.00003 -0.00008 0.00014 0.00006 1.86576 A28 2.22321 0.00001 -0.00014 0.00008 -0.00005 2.22315 A29 2.19418 -0.00004 0.00022 -0.00022 -0.00000 2.19417 A30 1.98440 -0.00000 0.00016 -0.00017 -0.00001 1.98439 A31 2.15148 0.00001 -0.00011 0.00020 0.00009 2.15156 A32 2.16860 -0.00003 0.00017 -0.00034 -0.00017 2.16843 A33 1.96309 0.00003 -0.00006 0.00014 0.00008 1.96317 A34 2.20795 0.00000 0.00007 -0.00011 -0.00003 2.20792 A35 2.03385 -0.00000 -0.00003 -0.00003 -0.00007 2.03378 A36 2.04135 0.00000 -0.00005 0.00015 0.00010 2.04145 A37 2.03746 0.00004 0.00044 -0.00028 0.00016 2.03762 A38 2.15516 0.00004 -0.00000 0.00000 0.00000 2.15516 A39 2.11879 -0.00003 0.00015 -0.00005 0.00010 2.11890 A40 2.00923 -0.00001 -0.00015 0.00004 -0.00010 2.00913 A41 2.13231 0.00000 0.00010 -0.00006 0.00004 2.13235 A42 2.11621 -0.00005 0.00014 -0.00012 0.00002 2.11623 A43 2.03329 0.00005 -0.00009 0.00017 0.00008 2.03337 A44 1.91236 -0.00001 0.00017 -0.00005 0.00012 1.91248 A45 1.91083 0.00001 -0.00004 0.00012 0.00008 1.91092 A46 1.92374 0.00001 -0.00008 -0.00001 -0.00009 1.92365 A47 1.91205 -0.00001 -0.00007 -0.00005 -0.00011 1.91194 A48 1.89579 0.00001 -0.00002 0.00003 0.00001 1.89579 A49 1.90897 -0.00001 0.00003 -0.00005 -0.00002 1.90895 A50 1.92529 -0.00001 0.00070 -0.00037 0.00032 1.92561 A51 1.92986 -0.00001 -0.00041 0.00003 -0.00038 1.92948 A52 1.92416 0.00000 -0.00010 0.00021 0.00011 1.92427 A53 1.89285 0.00001 -0.00004 0.00002 -0.00002 1.89283 A54 1.89556 -0.00000 0.00008 0.00002 0.00010 1.89566 A55 1.89531 0.00000 -0.00022 0.00009 -0.00013 1.89517 D1 1.08413 -0.00000 -0.00029 0.00018 -0.00011 1.08402 D2 -3.11928 -0.00000 -0.00040 0.00021 -0.00019 -3.11946 D3 -1.01287 -0.00000 -0.00062 0.00021 -0.00041 -1.01327 D4 -3.09492 0.00000 -0.00003 0.00024 0.00021 -3.09471 D5 -1.01514 0.00000 -0.00014 0.00027 0.00013 -1.01501 D6 1.09127 0.00000 -0.00037 0.00027 -0.00010 1.09118 D7 -1.05417 0.00000 -0.00032 0.00018 -0.00014 -1.05432 D8 1.02561 0.00000 -0.00043 0.00021 -0.00023 1.02538 D9 3.13202 0.00000 -0.00066 0.00021 -0.00045 3.13157 D10 -0.80672 0.00003 0.01490 0.00107 0.01596 -0.79076 D11 -2.94919 0.00003 0.01491 0.00090 0.01581 -2.93337 D12 1.33722 0.00003 0.01492 0.00112 0.01604 1.35326 D13 -0.75726 0.00000 -0.00516 0.00053 -0.00463 -0.76189 D14 2.52062 0.00001 -0.00611 0.00096 -0.00516 2.51546 D15 1.39030 0.00001 -0.00498 0.00073 -0.00425 1.38604 D16 -1.61501 0.00002 -0.00594 0.00116 -0.00478 -1.61979 D17 -2.84788 0.00000 -0.00494 0.00053 -0.00441 -2.85229 D18 0.43000 0.00001 -0.00590 0.00096 -0.00494 0.42506 D19 -3.13537 0.00000 -0.00043 0.00009 -0.00035 -3.13571 D20 0.00463 -0.00000 0.00024 -0.00025 -0.00001 0.00462 D21 0.00486 0.00001 -0.00045 0.00023 -0.00022 0.00464 D22 -3.13833 0.00001 0.00022 -0.00011 0.00011 -3.13822 D23 -0.00060 0.00001 0.00026 0.00004 0.00030 -0.00030 D24 3.13139 0.00002 -0.00066 0.00090 0.00025 3.13164 D25 -3.14097 0.00001 0.00027 -0.00009 0.00019 -3.14078 D26 -0.00898 0.00001 -0.00064 0.00077 0.00014 -0.00884 D27 -3.14052 0.00002 0.00049 -0.00013 0.00036 -3.14015 D28 -0.00066 -0.00001 0.00064 -0.00040 0.00025 -0.00041 D29 0.00252 0.00002 -0.00012 0.00018 0.00006 0.00258 D30 -3.14081 -0.00000 0.00003 -0.00009 -0.00006 -3.14086 D31 3.12712 -0.00001 -0.00029 0.00011 -0.00017 3.12695 D32 0.00053 0.00000 -0.00041 0.00016 -0.00025 0.00028 D33 -0.01561 -0.00001 0.00019 -0.00013 0.00007 -0.01554 D34 3.14099 -0.00000 0.00007 -0.00008 -0.00001 3.14098 D35 0.01140 -0.00002 -0.00000 -0.00016 -0.00016 0.01124 D36 -3.12861 -0.00000 -0.00014 0.00009 -0.00005 -3.12867 D37 -3.04747 0.00002 -0.00071 0.00043 -0.00028 -3.04775 D38 -0.02209 0.00002 0.00013 0.00007 0.00021 -0.02188 D39 3.04007 -0.00001 0.00064 -0.00034 0.00030 3.04037 D40 -0.11621 -0.00002 0.00076 -0.00038 0.00038 -0.11583 D41 0.02373 -0.00000 -0.00021 0.00004 -0.00017 0.02356 D42 -3.13255 -0.00001 -0.00010 0.00000 -0.00010 -3.13264 D43 -0.01000 -0.00001 0.00002 0.00019 0.00021 -0.00979 D44 -3.13391 -0.00000 -0.00012 0.00024 0.00012 -3.13379 D45 0.01403 0.00002 0.00050 -0.00041 0.00009 0.01412 D46 -3.13319 -0.00006 -0.00022 -0.00036 -0.00058 -3.13378 D47 -0.00972 -0.00002 -0.00069 0.00032 -0.00036 -0.01008 D48 3.14152 -0.00003 0.00023 -0.00054 -0.00031 3.14121 D49 3.13691 0.00005 -0.00004 0.00028 0.00024 3.13715 D50 0.00496 0.00004 0.00088 -0.00059 0.00029 0.00525 D51 0.12883 0.00003 -0.00256 0.00044 -0.00212 0.12671 D52 -3.01786 -0.00005 -0.00322 0.00049 -0.00272 -3.02058 D53 -3.11061 0.00001 -0.00083 0.00014 -0.00070 -3.11131 D54 0.03162 0.00002 -0.00075 0.00021 -0.00054 0.03108 D55 -0.00319 0.00000 0.00077 -0.00021 0.00056 -0.00263 D56 -3.08649 -0.00000 -0.00232 -0.00019 -0.00251 -3.08899 D57 3.13781 -0.00000 0.00069 -0.00028 0.00041 3.13821 D58 0.05451 -0.00001 -0.00240 -0.00026 -0.00266 0.05185 D59 2.23890 -0.00001 -0.00210 -0.00080 -0.00290 2.23601 D60 0.14158 0.00000 -0.00210 -0.00079 -0.00289 0.13869 D61 -1.95900 0.00000 -0.00207 -0.00080 -0.00287 -1.96187 D62 -0.95837 -0.00001 0.00086 -0.00083 0.00003 -0.95834 D63 -3.05569 0.00000 0.00086 -0.00082 0.00004 -3.05566 D64 1.12691 0.00000 0.00089 -0.00083 0.00006 1.12697 D65 -2.15560 0.00001 0.00783 -0.00029 0.00755 -2.14806 D66 2.03387 0.00001 0.00770 -0.00009 0.00761 2.04147 D67 -0.06218 0.00001 0.00831 -0.00036 0.00794 -0.05423 D68 1.04112 0.00000 0.00491 -0.00026 0.00465 1.04577 D69 -1.05260 0.00000 0.00478 -0.00007 0.00471 -1.04789 D70 3.13455 0.00000 0.00538 -0.00034 0.00504 3.13959 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.028033 0.001800 NO RMS Displacement 0.004949 0.001200 NO Predicted change in Energy=-6.985768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.878009 -4.679458 0.777690 2 6 0 7.248373 -5.931864 1.555291 3 8 0 6.284184 -4.984698 -0.453214 4 6 0 4.491357 -0.790262 2.481231 5 6 0 4.787398 -2.177602 2.270507 6 6 0 4.205606 -3.420637 2.627895 7 7 0 4.898548 -4.406416 2.169037 8 7 0 5.957330 -3.858333 1.513014 9 6 0 5.906740 -2.520705 1.542007 10 7 0 6.806118 -1.682706 0.972535 11 6 0 6.535352 -0.428889 1.151610 12 7 0 5.460246 0.008156 1.858664 13 1 0 7.753088 -4.063305 0.618705 14 1 0 7.980638 -6.506351 0.993822 15 1 0 7.685080 -5.671553 2.511978 16 1 0 6.372956 -6.543154 1.723315 17 1 0 6.778926 -5.668430 -0.883543 18 7 0 7.294403 0.601260 0.662125 19 1 0 3.317112 -3.596701 3.198714 20 1 0 5.341871 0.995271 1.937749 21 8 0 3.584168 -0.284719 3.078527 22 6 0 8.252415 0.286230 -0.132845 23 7 0 9.089387 1.171682 -0.657126 24 1 0 8.428860 -0.736603 -0.421715 25 6 0 8.989004 2.591243 -0.374575 26 6 0 10.113136 0.771287 -1.599129 27 1 0 9.952193 2.965207 -0.045358 28 1 0 8.257100 2.752701 0.397505 29 1 0 8.694552 3.131693 -1.268527 30 1 0 11.093049 1.062943 -1.237203 31 1 0 9.948947 1.241901 -2.562993 32 1 0 10.099852 -0.301188 -1.732692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519984 0.000000 3 O 1.400331 2.420925 0.000000 4 C 4.870729 5.907162 5.423881 0.000000 5 C 3.585867 4.545593 4.187936 1.434139 0.000000 6 C 3.485632 4.088419 4.032370 2.649912 1.418219 7 N 2.434885 2.867988 3.021688 3.652375 2.233890 8 N 1.436175 2.442971 2.289451 3.535474 2.183436 9 C 2.487521 3.665537 3.192904 2.424847 1.378897 10 N 3.003941 4.311674 3.634327 2.903572 2.450486 11 C 4.280720 5.563639 4.836728 2.465035 2.713903 12 N 5.015205 6.210738 5.563474 1.401359 2.323763 13 H 1.081981 2.150219 2.038543 4.982037 3.883251 14 H 2.144770 1.086966 2.699500 6.860112 5.528541 15 H 2.154848 1.083385 3.350618 5.833336 4.545609 16 H 2.150034 1.080862 2.678422 6.100050 4.676693 17 H 1.935866 2.497536 0.947335 6.352259 5.108825 18 N 5.298370 6.594055 5.785106 3.619744 4.073578 19 H 4.440012 4.858872 4.905775 3.125657 2.244360 20 H 5.992330 7.194875 6.508817 2.051067 3.238100 21 O 5.954576 6.901949 6.469396 1.198053 2.384044 22 C 5.232220 6.520934 5.635535 4.705080 4.883944 23 N 6.417533 7.664495 6.768439 5.902574 6.188363 24 H 4.403387 5.682678 4.758880 4.892228 4.752344 25 C 7.658141 8.910529 8.044696 6.310232 6.884172 26 C 6.769486 7.942887 7.007522 7.119843 7.213425 27 H 8.280635 9.435602 8.764795 7.092808 7.647667 28 H 7.568581 8.819278 8.030160 5.574524 6.313070 29 H 8.276528 9.602783 8.505905 6.863618 7.481926 30 H 7.402806 8.456174 7.766196 7.800222 7.909892 31 H 7.460115 8.701509 7.526765 7.704489 7.854763 32 H 5.987616 7.116620 6.175084 7.032180 6.911490 6 7 8 9 10 6 C 0.000000 7 N 1.289372 0.000000 8 N 2.122045 1.360802 0.000000 9 C 2.209726 2.228346 1.338898 0.000000 10 N 3.538825 3.533984 2.397063 1.354777 0.000000 11 C 4.069114 4.419843 3.496542 2.218841 1.295159 12 N 3.731281 4.460973 3.913604 2.587424 2.335724 13 H 4.127286 3.266443 2.016568 2.577033 2.586349 14 H 5.142246 3.910260 3.372734 4.526249 4.964625 15 H 4.145697 3.079439 2.696445 3.745822 4.365016 16 H 3.907145 2.634045 2.724928 4.053434 4.937130 17 H 4.899464 3.800887 3.113673 4.068437 4.396791 18 N 5.438802 5.752193 4.732836 3.527954 2.356114 19 H 1.070632 2.053488 3.143372 3.257087 4.559869 20 H 4.611686 5.424782 4.910872 3.582984 3.201127 21 O 3.228504 4.420765 4.566558 3.571396 4.095184 22 C 6.143225 6.210315 5.015343 4.023208 2.681482 23 N 7.465392 7.527650 6.310336 5.347817 4.002080 24 H 5.860036 5.713372 4.426830 3.660643 2.339302 25 C 8.248541 8.495236 7.372318 6.269422 4.984610 26 C 8.386827 8.258306 6.956259 6.196589 4.855091 27 H 8.997141 9.207807 8.059041 6.998617 5.704120 28 H 7.713581 8.103774 7.087952 5.885820 4.702004 29 H 8.846794 9.113154 8.005611 6.900768 5.636220 30 H 9.081759 8.938021 7.626156 6.889437 5.549713 31 H 9.037175 8.933203 7.652399 6.880963 5.561534 32 H 7.967924 7.689601 6.352037 5.764729 4.480573 11 12 13 14 15 11 C 0.000000 12 N 1.358965 0.000000 13 H 3.869864 4.834399 0.000000 14 H 6.248943 7.038403 2.482129 0.000000 15 H 5.536967 6.134802 2.485069 1.757565 0.000000 16 H 6.143081 6.615966 3.045419 1.765830 1.761631 17 H 5.626186 6.440671 2.404614 2.381328 3.514354 18 N 1.370022 2.268834 4.687264 7.148361 6.551547 19 H 4.958098 4.402698 5.152867 5.922506 4.884236 20 H 2.017584 0.997329 5.756999 8.008022 7.089917 21 O 3.527504 2.256882 6.140711 7.898332 6.793854 22 C 2.260426 3.440878 4.442140 6.890747 6.543098 23 N 3.515174 4.566580 5.551444 7.931403 7.671061 24 H 2.481009 3.816734 3.550505 5.957738 5.789084 25 C 4.179814 4.910379 6.840841 9.255028 8.849080 26 C 4.669853 5.847058 5.819097 8.014672 8.019155 27 H 4.962602 5.705001 7.394391 9.730228 9.288347 28 H 3.695349 4.182093 6.838194 9.282352 8.704382 29 H 4.816321 5.476909 7.497733 9.925714 9.633712 30 H 5.357667 6.513481 6.393603 8.482853 8.427577 31 H 5.314362 6.420405 6.564313 8.749891 8.869965 32 H 4.587065 5.875327 5.018954 7.101338 7.258731 16 17 18 19 20 16 H 0.000000 17 H 2.779508 0.000000 18 N 7.281334 6.477949 0.000000 19 H 4.494059 5.739428 6.314744 0.000000 20 H 7.611634 7.377651 2.365342 5.174542 0.000000 21 O 6.984407 7.408700 4.515507 3.324904 2.455458 22 C 7.322443 6.180024 1.284137 7.108702 3.641616 23 N 8.518462 7.223339 2.299516 8.421646 4.561619 24 H 6.522570 5.220966 2.061935 6.886045 4.253934 25 C 9.730471 8.565378 2.811842 9.123015 4.603862 26 C 8.861638 7.286905 3.617656 9.395986 5.943454 27 H 10.312520 9.236442 3.626655 9.879622 5.391515 28 H 9.577091 8.645318 2.371815 8.518518 3.736237 29 H 10.389590 9.014433 3.477201 9.702802 5.107345 30 H 9.428502 8.003007 4.272039 10.092316 6.569700 31 H 9.579521 7.786030 4.225921 10.029484 6.445359 32 H 8.049589 6.368430 3.797381 9.010257 6.147465 21 22 23 24 25 21 O 0.000000 22 C 5.694860 0.000000 23 N 6.810554 1.326431 0.000000 24 H 5.993908 1.077388 2.033044 0.000000 25 C 7.029035 2.431889 1.450885 3.374988 0.000000 26 C 8.100805 2.418171 1.447670 2.548887 2.464842 27 H 7.802078 3.173928 2.082169 4.020645 1.084420 28 H 6.184666 2.522850 2.074745 3.588296 1.076039 29 H 7.528929 3.095468 2.090777 3.968803 1.085328 30 H 8.764989 3.145170 2.088774 3.316820 2.739861 31 H 8.641049 3.114024 2.091913 3.287889 2.744337 32 H 8.099521 2.513482 2.085000 2.168055 3.382990 26 27 28 29 30 26 C 0.000000 27 H 2.693212 0.000000 28 H 3.370077 1.764831 0.000000 29 H 2.773661 1.762249 1.763707 0.000000 30 H 1.084566 2.518066 3.683770 3.167570 0.000000 31 H 1.085112 3.050947 3.729532 2.611601 1.760316 32 H 1.080841 3.679433 4.154481 3.738313 1.758636 31 32 31 H 0.000000 32 H 1.758776 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255437 -2.048801 -0.069136 2 6 0 3.344374 -2.637188 -0.951387 3 8 0 2.394082 -2.444692 1.266893 4 6 0 0.804199 2.598873 0.061402 5 6 0 1.719620 1.495711 0.019041 6 6 0 3.127357 1.324393 0.035505 7 7 0 3.443739 0.076017 -0.027265 8 7 0 2.272661 -0.613090 -0.101346 9 6 0 1.219799 0.212852 -0.057175 10 7 0 -0.081503 -0.161622 -0.099637 11 6 0 -0.910930 0.831881 -0.050263 12 7 0 -0.515832 2.130242 0.020048 13 1 0 1.278755 -2.335506 -0.435980 14 1 0 3.274367 -3.721860 -0.942460 15 1 0 3.229922 -2.299954 -1.974567 16 1 0 4.320189 -2.342999 -0.591524 17 1 0 2.570473 -3.374646 1.305806 18 7 0 -2.274404 0.699519 -0.069753 19 1 0 3.886010 2.077922 0.089291 20 1 0 -1.234834 2.820593 0.053453 21 8 0 1.026694 3.774415 0.124068 22 6 0 -2.740200 -0.494933 0.003230 23 7 0 -4.035170 -0.779149 -0.037882 24 1 0 -2.088122 -1.346569 0.104606 25 6 0 -5.048535 0.251077 -0.167471 26 6 0 -4.511006 -2.138013 0.113173 27 1 0 -5.713527 0.005473 -0.988100 28 1 0 -4.575104 1.198228 -0.358849 29 1 0 -5.633457 0.318618 0.744255 30 1 0 -5.106678 -2.426361 -0.746079 31 1 0 -5.124993 -2.229892 1.003143 32 1 0 -3.676347 -2.819377 0.198640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5864072 0.2599221 0.1864957 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2883568429 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 -0.000131 -0.000099 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261052369 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012994 -0.000015263 -0.000025626 2 6 -0.000009828 0.000018712 -0.000013234 3 8 0.000056888 0.000030501 -0.000034196 4 6 0.000004858 0.000067063 -0.000004828 5 6 0.000131474 -0.000089587 -0.000030724 6 6 -0.000036070 0.000019338 -0.000039707 7 7 0.000033667 -0.000030536 0.000046027 8 7 -0.000012294 -0.000006419 0.000065078 9 6 -0.000150658 0.000032878 0.000043047 10 7 0.000045650 0.000017564 0.000010143 11 6 0.000025138 0.000035711 -0.000110214 12 7 -0.000023857 -0.000024016 0.000004176 13 1 0.000001094 -0.000001488 0.000013686 14 1 -0.000001915 0.000004997 -0.000001884 15 1 -0.000005809 -0.000003412 -0.000003575 16 1 -0.000000501 -0.000003562 0.000006487 17 1 -0.000032284 -0.000026118 0.000010808 18 7 0.000023814 -0.000054653 -0.000001351 19 1 0.000005866 -0.000017256 0.000000410 20 1 0.000012725 0.000010260 0.000008106 21 8 -0.000008568 -0.000005533 0.000006285 22 6 -0.000015160 0.000021335 0.000049651 23 7 -0.000020059 0.000028417 0.000010923 24 1 -0.000031054 0.000004928 0.000002690 25 6 0.000016528 0.000035011 -0.000003807 26 6 0.000031990 -0.000015212 -0.000040161 27 1 -0.000008651 -0.000012653 0.000005575 28 1 0.000000001 -0.000008896 -0.000003544 29 1 -0.000001691 -0.000006972 0.000004715 30 1 -0.000009174 -0.000000075 0.000003741 31 1 -0.000005800 -0.000003958 0.000007357 32 1 -0.000003327 -0.000001105 0.000013946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150658 RMS 0.000033891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104561 RMS 0.000018019 Search for a local minimum. Step number 36 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 DE= -1.03D-06 DEPred=-6.99D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.7590D+00 1.0381D-01 Trust test= 1.48D+00 RLast= 3.46D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00151 0.00231 0.00360 0.00603 Eigenvalues --- 0.00863 0.01207 0.01350 0.01452 0.01500 Eigenvalues --- 0.01737 0.01999 0.02117 0.02212 0.02640 Eigenvalues --- 0.03647 0.04148 0.05193 0.05411 0.05517 Eigenvalues --- 0.05528 0.05641 0.06363 0.06562 0.07432 Eigenvalues --- 0.07454 0.07574 0.07630 0.08510 0.09252 Eigenvalues --- 0.15624 0.15861 0.15900 0.15984 0.15997 Eigenvalues --- 0.15999 0.16014 0.16055 0.16098 0.16245 Eigenvalues --- 0.16347 0.16707 0.17901 0.18104 0.20348 Eigenvalues --- 0.22591 0.23770 0.24305 0.24594 0.24895 Eigenvalues --- 0.25002 0.25145 0.26045 0.26581 0.27509 Eigenvalues --- 0.27772 0.28316 0.33315 0.33493 0.33536 Eigenvalues --- 0.33660 0.33700 0.33898 0.33974 0.34025 Eigenvalues --- 0.34080 0.34150 0.34567 0.34672 0.35870 Eigenvalues --- 0.36770 0.37361 0.37704 0.38630 0.40584 Eigenvalues --- 0.41523 0.43877 0.45077 0.46634 0.47792 Eigenvalues --- 0.48367 0.48571 0.50050 0.52232 0.60358 Eigenvalues --- 0.65418 0.69370 0.71769 0.87389 1.04443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.24501121D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84360 -1.05385 0.09573 0.07081 0.07723 RFO-DIIS coefs: -0.03352 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289556 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87235 -0.00002 0.00007 -0.00012 -0.00005 2.87230 R2 2.64624 0.00001 -0.00012 0.00004 -0.00009 2.64616 R3 2.71398 0.00002 0.00011 0.00000 0.00011 2.71409 R4 2.04465 -0.00000 -0.00005 0.00000 -0.00004 2.04460 R5 2.05407 -0.00000 0.00001 -0.00001 0.00001 2.05408 R6 2.04730 -0.00001 -0.00001 -0.00002 -0.00003 2.04727 R7 2.04253 0.00000 0.00004 0.00002 0.00006 2.04259 R8 1.79020 -0.00000 -0.00004 -0.00003 -0.00006 1.79014 R9 2.71013 0.00006 0.00004 0.00000 0.00004 2.71017 R10 2.64818 -0.00001 -0.00004 0.00002 -0.00002 2.64817 R11 2.26399 0.00001 0.00006 -0.00009 -0.00003 2.26396 R12 2.68005 0.00002 -0.00004 0.00008 0.00004 2.68009 R13 2.60574 -0.00010 -0.00002 -0.00010 -0.00012 2.60562 R14 2.43656 -0.00000 0.00002 -0.00002 0.00000 2.43656 R15 2.02320 -0.00000 -0.00000 -0.00000 -0.00000 2.02320 R16 2.57154 -0.00001 -0.00002 -0.00000 -0.00002 2.57152 R17 2.53015 0.00002 -0.00003 0.00004 0.00001 2.53016 R18 2.56016 0.00006 0.00002 0.00009 0.00010 2.56026 R19 2.44750 0.00001 -0.00005 0.00003 -0.00002 2.44748 R20 2.56807 0.00001 0.00003 0.00001 0.00004 2.56811 R21 2.58897 -0.00004 0.00001 0.00001 0.00002 2.58898 R22 1.88468 0.00001 0.00000 -0.00001 -0.00001 1.88467 R23 2.42667 -0.00008 0.00002 -0.00007 -0.00005 2.42662 R24 2.50659 0.00001 0.00010 -0.00005 0.00005 2.50664 R25 2.03597 -0.00001 0.00001 -0.00004 -0.00003 2.03594 R26 2.74177 0.00001 0.00002 -0.00004 -0.00002 2.74175 R27 2.73570 0.00003 0.00002 0.00000 0.00003 2.73573 R28 2.04926 -0.00001 0.00001 0.00001 0.00002 2.04927 R29 2.03342 -0.00000 0.00002 -0.00004 -0.00002 2.03340 R30 2.05097 -0.00001 -0.00002 -0.00000 -0.00002 2.05095 R31 2.04953 -0.00001 0.00003 0.00000 0.00004 2.04957 R32 2.05057 -0.00001 -0.00004 -0.00001 -0.00004 2.05052 R33 2.04249 -0.00000 0.00002 -0.00004 -0.00002 2.04247 A1 1.95348 -0.00000 0.00018 -0.00007 0.00011 1.95359 A2 1.94482 -0.00003 -0.00005 -0.00019 -0.00024 1.94459 A3 1.92551 0.00000 -0.00001 -0.00001 -0.00002 1.92549 A4 1.87846 0.00002 0.00010 0.00016 0.00027 1.87873 A5 1.91552 -0.00001 -0.00010 0.00004 -0.00006 1.91546 A6 1.84224 0.00001 -0.00015 0.00008 -0.00006 1.84217 A7 1.91280 -0.00001 0.00016 -0.00009 0.00007 1.91287 A8 1.93050 0.00000 -0.00007 -0.00002 -0.00010 1.93040 A9 1.92642 0.00001 0.00003 0.00003 0.00006 1.92648 A10 1.88764 0.00000 -0.00008 0.00004 -0.00004 1.88761 A11 1.90394 0.00000 0.00007 0.00005 0.00012 1.90406 A12 1.90190 -0.00001 -0.00010 -0.00001 -0.00011 1.90179 A13 1.91256 0.00002 0.00024 0.00014 0.00037 1.91293 A14 1.92107 0.00000 -0.00002 0.00006 0.00004 1.92112 A15 2.26239 -0.00001 0.00002 -0.00009 -0.00007 2.26232 A16 2.09972 0.00001 0.00000 0.00003 0.00003 2.09975 A17 2.38353 -0.00001 -0.00002 0.00003 0.00000 2.38353 A18 2.07819 -0.00001 0.00004 -0.00009 -0.00004 2.07815 A19 1.82147 0.00002 -0.00002 0.00006 0.00004 1.82151 A20 1.93902 0.00000 -0.00004 0.00005 0.00001 1.93903 A21 2.23818 0.00002 0.00002 0.00003 0.00005 2.23823 A22 2.10599 -0.00002 0.00002 -0.00009 -0.00007 2.10592 A23 1.85645 -0.00003 0.00008 -0.00017 -0.00009 1.85635 A24 2.11219 -0.00001 -0.00013 -0.00011 -0.00024 2.11195 A25 2.22246 -0.00001 0.00023 -0.00012 0.00012 2.22258 A26 1.94179 0.00002 -0.00010 0.00020 0.00011 1.94190 A27 1.86576 -0.00000 0.00008 -0.00015 -0.00007 1.86569 A28 2.22315 0.00002 -0.00003 0.00003 -0.00000 2.22315 A29 2.19417 -0.00001 -0.00005 0.00012 0.00007 2.19424 A30 1.98439 0.00000 -0.00002 0.00010 0.00009 1.98448 A31 2.15156 -0.00002 0.00006 -0.00018 -0.00012 2.15144 A32 2.16843 0.00004 -0.00014 0.00019 0.00005 2.16848 A33 1.96317 -0.00001 0.00007 -0.00001 0.00007 1.96324 A34 2.20792 0.00001 -0.00004 0.00008 0.00004 2.20796 A35 2.03378 0.00000 -0.00007 0.00002 -0.00006 2.03372 A36 2.04145 -0.00001 0.00011 -0.00009 0.00002 2.04147 A37 2.03762 -0.00002 0.00006 0.00001 0.00006 2.03769 A38 2.15516 0.00003 0.00005 0.00001 0.00007 2.15523 A39 2.11890 -0.00004 -0.00001 -0.00005 -0.00005 2.11884 A40 2.00913 0.00001 -0.00005 0.00003 -0.00001 2.00911 A41 2.13235 0.00002 0.00004 0.00006 0.00010 2.13245 A42 2.11623 -0.00003 -0.00002 -0.00000 -0.00002 2.11621 A43 2.03337 0.00002 0.00003 -0.00004 -0.00001 2.03336 A44 1.91248 -0.00001 0.00006 0.00006 0.00012 1.91260 A45 1.91092 -0.00001 0.00007 -0.00015 -0.00008 1.91084 A46 1.92365 0.00000 -0.00008 -0.00003 -0.00011 1.92354 A47 1.91194 0.00001 -0.00005 0.00003 -0.00002 1.91192 A48 1.89579 0.00001 0.00000 0.00004 0.00004 1.89584 A49 1.90895 0.00000 0.00000 0.00005 0.00005 1.90900 A50 1.92561 -0.00001 0.00014 0.00010 0.00024 1.92585 A51 1.92948 -0.00000 -0.00021 0.00002 -0.00019 1.92929 A52 1.92427 -0.00002 0.00010 -0.00020 -0.00010 1.92417 A53 1.89283 0.00001 -0.00001 0.00004 0.00003 1.89286 A54 1.89566 0.00001 0.00006 0.00001 0.00007 1.89572 A55 1.89517 0.00001 -0.00008 0.00004 -0.00004 1.89513 D1 1.08402 -0.00000 -0.00002 -0.00018 -0.00020 1.08382 D2 -3.11946 -0.00000 -0.00007 -0.00019 -0.00026 -3.11972 D3 -1.01327 -0.00001 -0.00023 -0.00020 -0.00043 -1.01370 D4 -3.09471 0.00001 0.00020 -0.00015 0.00006 -3.09466 D5 -1.01501 0.00000 0.00016 -0.00017 -0.00000 -1.01502 D6 1.09118 0.00000 0.00000 -0.00017 -0.00017 1.09101 D7 -1.05432 0.00000 -0.00001 -0.00017 -0.00018 -1.05450 D8 1.02538 0.00000 -0.00005 -0.00019 -0.00024 1.02514 D9 3.13157 -0.00000 -0.00021 -0.00019 -0.00041 3.13116 D10 -0.79076 0.00002 0.01117 0.00091 0.01208 -0.77867 D11 -2.93337 0.00003 0.01105 0.00108 0.01212 -2.92125 D12 1.35326 0.00002 0.01121 0.00087 0.01208 1.36535 D13 -0.76189 0.00002 -0.00269 0.00089 -0.00180 -0.76369 D14 2.51546 0.00002 -0.00275 0.00115 -0.00160 2.51386 D15 1.38604 0.00001 -0.00243 0.00080 -0.00163 1.38441 D16 -1.61979 0.00002 -0.00248 0.00106 -0.00143 -1.62122 D17 -2.85229 0.00002 -0.00257 0.00096 -0.00161 -2.85390 D18 0.42506 0.00002 -0.00262 0.00122 -0.00140 0.42366 D19 -3.13571 0.00001 -0.00011 0.00020 0.00009 -3.13562 D20 0.00462 -0.00000 0.00007 0.00002 0.00009 0.00471 D21 0.00464 0.00001 -0.00003 0.00014 0.00011 0.00474 D22 -3.13822 0.00000 0.00015 -0.00004 0.00011 -3.13811 D23 -0.00030 0.00000 0.00008 -0.00014 -0.00007 -0.00037 D24 3.13164 0.00001 0.00037 0.00005 0.00042 3.13206 D25 -3.14078 0.00000 0.00001 -0.00009 -0.00008 -3.14086 D26 -0.00884 0.00001 0.00030 0.00011 0.00040 -0.00844 D27 -3.14015 0.00001 0.00019 -0.00014 0.00004 -3.14011 D28 -0.00041 -0.00001 0.00012 -0.00015 -0.00003 -0.00044 D29 0.00258 0.00001 0.00002 0.00002 0.00004 0.00262 D30 -3.14086 -0.00000 -0.00004 0.00001 -0.00003 -3.14089 D31 3.12695 -0.00000 -0.00010 0.00010 -0.00001 3.12694 D32 0.00028 0.00000 -0.00020 0.00015 -0.00006 0.00023 D33 -0.01554 -0.00001 0.00002 -0.00003 -0.00000 -0.01554 D34 3.14098 -0.00000 -0.00008 0.00002 -0.00006 3.14092 D35 0.01124 -0.00002 -0.00006 0.00000 -0.00006 0.01118 D36 -3.12867 -0.00000 -0.00000 0.00001 0.00001 -3.12866 D37 -3.04775 0.00002 0.00001 0.00022 0.00023 -3.04753 D38 -0.02188 0.00001 0.00008 -0.00002 0.00006 -0.02182 D39 3.04037 -0.00001 -0.00002 -0.00022 -0.00024 3.04013 D40 -0.11583 -0.00001 0.00008 -0.00027 -0.00019 -0.11602 D41 0.02356 -0.00000 -0.00007 0.00003 -0.00003 0.02353 D42 -3.13264 -0.00001 0.00003 -0.00001 0.00002 -3.13263 D43 -0.00979 -0.00001 0.00016 -0.00018 -0.00002 -0.00981 D44 -3.13379 -0.00000 0.00004 -0.00012 -0.00008 -3.13387 D45 0.01412 0.00001 0.00000 0.00005 0.00005 0.01417 D46 -3.13378 -0.00003 -0.00045 0.00012 -0.00033 -3.13411 D47 -0.01008 -0.00001 -0.00012 0.00012 -0.00000 -0.01008 D48 3.14121 -0.00002 -0.00041 -0.00008 -0.00049 3.14071 D49 3.13715 0.00003 0.00028 0.00006 0.00034 3.13749 D50 0.00525 0.00002 -0.00001 -0.00014 -0.00015 0.00510 D51 0.12671 0.00002 -0.00208 0.00053 -0.00155 0.12517 D52 -3.02058 -0.00001 -0.00249 0.00059 -0.00189 -3.02247 D53 -3.11131 0.00001 -0.00064 0.00009 -0.00056 -3.11187 D54 0.03108 0.00002 -0.00068 0.00013 -0.00055 0.03053 D55 -0.00263 0.00000 -0.00017 0.00040 0.00023 -0.00240 D56 -3.08899 0.00000 -0.00137 0.00005 -0.00133 -3.09032 D57 3.13821 -0.00000 -0.00013 0.00036 0.00022 3.13844 D58 0.05185 -0.00001 -0.00134 0.00000 -0.00133 0.05051 D59 2.23601 -0.00001 -0.00144 -0.00078 -0.00222 2.23378 D60 0.13869 -0.00000 -0.00146 -0.00077 -0.00222 0.13647 D61 -1.96187 -0.00000 -0.00145 -0.00071 -0.00216 -1.96403 D62 -0.95834 -0.00001 -0.00029 -0.00044 -0.00073 -0.95908 D63 -3.05566 -0.00000 -0.00031 -0.00042 -0.00073 -3.05639 D64 1.12697 0.00000 -0.00031 -0.00037 -0.00068 1.12629 D65 -2.14806 0.00000 0.00411 -0.00034 0.00377 -2.14429 D66 2.04147 -0.00000 0.00417 -0.00047 0.00371 2.04518 D67 -0.05423 -0.00000 0.00434 -0.00040 0.00394 -0.05029 D68 1.04577 -0.00000 0.00297 -0.00068 0.00229 1.04806 D69 -1.04789 -0.00001 0.00304 -0.00081 0.00223 -1.04566 D70 3.13959 -0.00001 0.00320 -0.00074 0.00247 -3.14113 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.017185 0.001800 NO RMS Displacement 0.002896 0.001200 NO Predicted change in Energy=-2.923324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.877123 -4.679461 0.775905 2 6 0 7.249568 -5.930766 1.554231 3 8 0 6.281673 -4.986247 -0.453778 4 6 0 4.491971 -0.790415 2.481977 5 6 0 4.787848 -2.177739 2.270768 6 6 0 4.206268 -3.420857 2.628303 7 7 0 4.898901 -4.406567 2.168824 8 7 0 5.957178 -3.858269 1.512192 9 6 0 5.906653 -2.520640 1.541469 10 7 0 6.805631 -1.682455 0.971509 11 6 0 6.535003 -0.428665 1.150920 12 7 0 5.460352 0.008158 1.858842 13 1 0 7.751508 -4.062873 0.614963 14 1 0 7.981260 -6.505459 0.992219 15 1 0 7.687744 -5.669042 2.509841 16 1 0 6.374790 -6.542373 1.724614 17 1 0 6.769833 -5.677424 -0.879636 18 7 0 7.293903 0.601586 0.661390 19 1 0 3.318181 -3.597080 3.199702 20 1 0 5.342163 0.995241 1.938569 21 8 0 3.585230 -0.285060 3.080084 22 6 0 8.252728 0.286650 -0.132595 23 7 0 9.089290 1.172303 -0.657259 24 1 0 8.430269 -0.736312 -0.420279 25 6 0 8.987760 2.592053 -0.376136 26 6 0 10.115067 0.771537 -1.596917 27 1 0 9.949919 2.966672 -0.044629 28 1 0 8.253740 2.753850 0.393845 29 1 0 8.695499 3.131581 -1.271348 30 1 0 11.094473 1.061780 -1.232428 31 1 0 9.953680 1.243096 -2.560765 32 1 0 10.100797 -0.300800 -1.731399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519958 0.000000 3 O 1.400285 2.420958 0.000000 4 C 4.870761 5.906629 5.424638 0.000000 5 C 3.585847 4.545185 4.188363 1.434162 0.000000 6 C 3.485531 4.088392 4.031995 2.649954 1.418241 7 N 2.434760 2.868195 3.020949 3.652425 2.233920 8 N 1.436236 2.442802 2.289688 3.535399 2.183335 9 C 2.487652 3.665044 3.193881 2.424780 1.378834 10 N 3.004233 4.311009 3.636072 2.903493 2.450476 11 C 4.280998 5.562947 4.838469 2.465067 2.714014 12 N 5.015352 6.210064 5.564788 1.401349 2.323809 13 H 1.081958 2.150162 2.038441 4.981898 3.883131 14 H 2.144803 1.086970 2.699539 6.859756 5.528267 15 H 2.154742 1.083369 3.350565 5.832217 4.544860 16 H 2.150076 1.080893 2.678730 6.099478 4.676185 17 H 1.936041 2.493599 0.947301 6.353892 5.108924 18 N 5.298705 6.593236 5.787235 3.619811 4.073704 19 H 4.439866 4.858958 4.905099 3.125744 2.244408 20 H 5.992506 7.194129 6.510315 2.051021 3.238121 21 O 5.954541 6.901420 6.469942 1.198038 2.384013 22 C 5.232583 6.519814 5.638409 4.705247 4.884134 23 N 6.418005 7.663476 6.771400 5.902746 6.188581 24 H 4.403584 5.681118 4.762304 4.892465 4.752545 25 C 7.658780 8.909887 8.047333 6.310470 6.884496 26 C 6.769635 7.941139 7.010974 7.120133 7.213632 27 H 8.281226 9.434652 8.767688 7.091449 7.646765 28 H 7.569357 8.819151 8.032223 5.574318 6.313147 29 H 8.277084 9.602123 8.508473 6.865796 7.483663 30 H 7.401438 8.452483 7.768395 7.798748 7.908248 31 H 7.461585 8.701133 7.531782 7.706795 7.856949 32 H 5.987598 7.114872 6.178304 7.032155 6.911416 6 7 8 9 10 6 C 0.000000 7 N 1.289374 0.000000 8 N 2.121961 1.360789 0.000000 9 C 2.209730 2.228421 1.338904 0.000000 10 N 3.538883 3.534115 2.397160 1.354832 0.000000 11 C 4.069260 4.420030 3.496653 2.218943 1.295151 12 N 3.731345 4.461066 3.913599 2.587417 2.335660 13 H 4.127282 3.266494 2.016558 2.576896 2.586155 14 H 5.142190 3.910331 3.372669 4.525976 4.964263 15 H 4.145968 3.080225 2.696120 3.744659 4.363195 16 H 3.906790 2.633864 2.724690 4.053028 4.936760 17 H 4.895875 3.795862 3.112968 4.070886 4.403157 18 N 5.438960 5.752390 4.732970 3.528072 2.356146 19 H 1.070631 2.053449 3.143281 3.257092 4.559928 20 H 4.611714 5.424853 4.910866 3.582981 3.201094 21 O 3.228469 4.420740 4.566426 3.571296 4.095093 22 C 6.143452 6.210553 5.015499 4.023361 2.681512 23 N 7.465651 7.527941 6.310571 5.348029 4.002203 24 H 5.860275 5.713562 4.426877 3.660727 2.339168 25 C 8.248903 8.495663 7.372711 6.269774 4.984903 26 C 8.387047 8.258448 6.956271 6.196664 4.855024 27 H 8.996367 9.207433 8.058877 6.998164 5.703811 28 H 7.713743 8.104139 7.088372 5.886094 4.702288 29 H 8.848441 9.114419 8.006529 6.901971 5.637105 30 H 9.080013 8.936243 7.624409 6.887794 5.548182 31 H 9.039448 8.935239 7.654080 6.882766 5.562915 32 H 7.967888 7.689525 6.351854 5.764565 4.480268 11 12 13 14 15 11 C 0.000000 12 N 1.358986 0.000000 13 H 3.869703 4.834245 0.000000 14 H 6.248542 7.037984 2.482204 0.000000 15 H 5.535073 6.133162 2.484836 1.757532 0.000000 16 H 6.142656 6.615411 3.045423 1.765931 1.761573 17 H 5.632741 6.445140 2.409208 2.378454 3.511578 18 N 1.370032 2.268912 4.687081 7.147867 6.549249 19 H 4.958256 4.402788 5.152886 5.922496 4.884877 20 H 2.017614 0.997326 5.756856 8.007554 7.088073 21 O 3.527529 2.256877 6.140568 7.897951 6.792869 22 C 2.260457 3.441038 4.441668 6.889967 6.540026 23 N 3.515252 4.566749 5.551151 7.930734 7.668041 24 H 2.480997 3.816940 3.549430 5.956494 5.785220 25 C 4.180031 4.910626 6.840953 9.254738 8.846728 26 C 4.669899 5.847341 5.818105 8.013204 8.014887 27 H 4.961784 5.703702 7.394767 9.729951 9.285381 28 H 3.695351 4.181873 6.838775 9.282624 8.703040 29 H 4.817726 5.479055 7.497297 9.925040 9.631403 30 H 5.356355 6.512249 6.391426 8.479637 8.421065 31 H 5.315896 6.422460 6.564154 8.749528 8.866970 32 H 4.586829 5.875289 5.017745 7.099883 7.254583 16 17 18 19 20 16 H 0.000000 17 H 2.772420 0.000000 18 N 7.280891 6.486553 0.000000 19 H 4.493718 5.734346 6.314918 0.000000 20 H 7.611027 7.382748 2.365468 5.174589 0.000000 21 O 6.983761 7.409363 4.515582 3.324921 2.455411 22 C 7.321983 6.190898 1.284111 7.108960 3.641869 23 N 8.518102 7.235198 2.299558 8.421928 4.561868 24 H 6.521956 5.232843 2.061869 6.886342 4.254273 25 C 9.730289 8.576536 2.812040 9.123383 4.604133 26 C 8.860899 7.300286 3.617706 9.396278 5.943931 27 H 10.311824 9.248274 3.625812 9.878688 5.389901 28 H 9.577117 8.655062 2.371731 8.518620 3.735794 29 H 10.389749 9.025530 3.478624 9.704675 5.110027 30 H 9.425638 8.015225 4.271142 10.090563 6.568768 31 H 9.580525 7.801068 4.227083 10.031956 6.447598 32 H 8.048876 6.381921 3.797156 9.010278 6.147600 21 22 23 24 25 21 O 0.000000 22 C 5.695059 0.000000 23 N 6.810751 1.326458 0.000000 24 H 5.994212 1.077373 2.033046 0.000000 25 C 7.029265 2.431968 1.450872 3.375020 0.000000 26 C 8.101205 2.418194 1.447684 2.548849 2.464834 27 H 7.800440 3.173439 2.082248 4.020265 1.084429 28 H 6.184322 2.522740 2.074670 3.588201 1.076027 29 H 7.531484 3.096198 2.090681 3.969290 1.085316 30 H 8.763588 3.144197 2.088969 3.315222 2.741024 31 H 8.643587 3.115131 2.091774 3.289455 2.743227 32 H 8.099583 2.513291 2.084935 2.167803 3.382926 26 27 28 29 30 26 C 0.000000 27 H 2.693601 0.000000 28 H 3.370050 1.764817 0.000000 29 H 2.773261 1.762273 1.763718 0.000000 30 H 1.084586 2.519818 3.684783 3.168701 0.000000 31 H 1.085089 3.049864 3.728525 2.609979 1.760331 32 H 1.080831 3.680262 4.154415 3.737345 1.758689 31 32 31 H 0.000000 32 H 1.758723 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255673 -2.048703 -0.067958 2 6 0 3.342928 -2.637103 -0.952228 3 8 0 2.396975 -2.444082 1.267897 4 6 0 0.803941 2.598901 0.060724 5 6 0 1.719439 1.495767 0.018530 6 6 0 3.127215 1.324550 0.034549 7 7 0 3.443677 0.076171 -0.027817 8 7 0 2.272571 -0.612949 -0.101098 9 6 0 1.219646 0.212920 -0.056910 10 7 0 -0.081718 -0.161621 -0.098656 11 6 0 -0.911230 0.831805 -0.049345 12 7 0 -0.516085 2.130214 0.020196 13 1 0 1.278343 -2.335746 -0.432740 14 1 0 3.273359 -3.721803 -0.942735 15 1 0 3.226093 -2.300346 -1.975279 16 1 0 4.319448 -2.342277 -0.594716 17 1 0 2.584202 -3.371888 1.306635 18 7 0 -2.274710 0.699370 -0.068572 19 1 0 3.885878 2.078114 0.087680 20 1 0 -1.235046 2.820623 0.053192 21 8 0 1.026459 3.774462 0.122669 22 6 0 -2.740465 -0.495158 0.002961 23 7 0 -4.035484 -0.779372 -0.037498 24 1 0 -2.088288 -1.346917 0.102486 25 6 0 -5.049082 0.250876 -0.164933 26 6 0 -4.511017 -2.138720 0.110249 27 1 0 -5.713425 0.007502 -0.986763 28 1 0 -4.575746 1.198679 -0.353232 29 1 0 -5.634628 0.315573 0.746584 30 1 0 -5.104523 -2.426229 -0.750807 31 1 0 -5.127008 -2.232127 0.998646 32 1 0 -3.676173 -2.819702 0.196811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5864009 0.2598826 0.1864782 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2627790903 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000056 -0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.261052905 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014280 -0.000013222 -0.000009345 2 6 0.000000001 -0.000006003 -0.000010321 3 8 0.000036642 0.000045028 -0.000031222 4 6 0.000008868 0.000029440 -0.000018582 5 6 0.000077501 -0.000058023 0.000001247 6 6 -0.000045439 0.000023724 -0.000018955 7 7 0.000034393 0.000030794 0.000031881 8 7 0.000038881 -0.000033953 0.000007981 9 6 -0.000105716 0.000026994 0.000007944 10 7 0.000027989 -0.000020358 -0.000004313 11 6 0.000041388 0.000000969 -0.000038051 12 7 -0.000013230 0.000000871 -0.000008257 13 1 0.000000621 -0.000001673 0.000007896 14 1 0.000001769 0.000000101 0.000001686 15 1 -0.000003169 -0.000005677 -0.000000215 16 1 0.000007145 -0.000000180 0.000002615 17 1 -0.000019520 -0.000024217 0.000011215 18 7 -0.000028105 -0.000027056 0.000018522 19 1 0.000001894 -0.000005917 0.000002706 20 1 0.000009161 0.000014556 -0.000003092 21 8 -0.000025855 0.000016656 0.000021014 22 6 0.000021276 0.000024232 0.000018235 23 7 -0.000023422 0.000003253 0.000015136 24 1 -0.000027608 -0.000003653 -0.000007116 25 6 0.000009301 0.000023303 0.000006703 26 6 0.000012614 -0.000022417 -0.000031708 27 1 -0.000007068 -0.000012400 0.000003240 28 1 -0.000006174 0.000001554 0.000002518 29 1 0.000001392 -0.000002565 0.000003784 30 1 -0.000015853 0.000007186 0.000006244 31 1 -0.000005340 -0.000004329 0.000001275 32 1 0.000009945 -0.000007017 0.000009333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105716 RMS 0.000023314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064174 RMS 0.000014552 Search for a local minimum. Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 DE= -5.36D-07 DEPred=-2.92D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.33D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00160 0.00232 0.00359 0.00523 Eigenvalues --- 0.00839 0.01208 0.01272 0.01373 0.01465 Eigenvalues --- 0.01751 0.01983 0.02113 0.02208 0.02635 Eigenvalues --- 0.03648 0.04182 0.05216 0.05419 0.05514 Eigenvalues --- 0.05532 0.05640 0.06359 0.06591 0.07426 Eigenvalues --- 0.07457 0.07581 0.07671 0.08521 0.09228 Eigenvalues --- 0.15649 0.15861 0.15886 0.15986 0.15999 Eigenvalues --- 0.16000 0.16016 0.16057 0.16088 0.16243 Eigenvalues --- 0.16312 0.16703 0.17843 0.18171 0.20360 Eigenvalues --- 0.22571 0.23806 0.24311 0.24604 0.24894 Eigenvalues --- 0.25021 0.25068 0.26511 0.27038 0.27712 Eigenvalues --- 0.28009 0.29044 0.33340 0.33494 0.33544 Eigenvalues --- 0.33683 0.33705 0.33906 0.33971 0.34043 Eigenvalues --- 0.34081 0.34149 0.34539 0.34711 0.36131 Eigenvalues --- 0.36767 0.37458 0.37707 0.38794 0.40364 Eigenvalues --- 0.41498 0.43821 0.45001 0.46758 0.47782 Eigenvalues --- 0.48348 0.49409 0.50094 0.52376 0.59495 Eigenvalues --- 0.63579 0.69628 0.71733 0.86490 1.03650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.56712521D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46477 -1.30294 -0.61112 0.60080 -0.15149 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00303998 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87230 0.00001 -0.00008 0.00014 0.00006 2.87237 R2 2.64616 0.00001 -0.00012 0.00001 -0.00011 2.64604 R3 2.71409 0.00002 0.00015 0.00008 0.00023 2.71432 R4 2.04460 -0.00000 -0.00006 -0.00000 -0.00007 2.04454 R5 2.05408 0.00000 0.00001 0.00001 0.00002 2.05410 R6 2.04727 -0.00000 -0.00005 0.00001 -0.00004 2.04723 R7 2.04259 -0.00001 0.00008 -0.00004 0.00004 2.04263 R8 1.79014 0.00000 -0.00010 0.00002 -0.00008 1.79006 R9 2.71017 0.00004 0.00009 0.00002 0.00011 2.71029 R10 2.64817 -0.00001 -0.00012 0.00003 -0.00009 2.64808 R11 2.26396 0.00004 -0.00003 0.00006 0.00004 2.26400 R12 2.68009 -0.00001 0.00004 -0.00006 -0.00003 2.68006 R13 2.60562 -0.00003 -0.00024 0.00009 -0.00014 2.60547 R14 2.43656 0.00001 0.00002 0.00002 0.00005 2.43661 R15 2.02320 0.00000 -0.00001 0.00001 0.00000 2.02320 R16 2.57152 -0.00001 -0.00005 0.00000 -0.00004 2.57147 R17 2.53016 0.00001 0.00002 -0.00001 0.00001 2.53017 R18 2.56026 0.00000 0.00015 -0.00008 0.00007 2.56033 R19 2.44748 0.00000 -0.00003 -0.00003 -0.00006 2.44742 R20 2.56811 -0.00000 0.00011 -0.00004 0.00007 2.56818 R21 2.58898 -0.00006 -0.00006 0.00002 -0.00004 2.58894 R22 1.88467 0.00001 0.00000 0.00000 0.00000 1.88467 R23 2.42662 -0.00004 -0.00009 0.00007 -0.00002 2.42660 R24 2.50664 -0.00003 0.00007 -0.00008 -0.00001 2.50664 R25 2.03594 0.00000 -0.00002 -0.00000 -0.00002 2.03592 R26 2.74175 0.00001 0.00002 -0.00003 -0.00001 2.74174 R27 2.73573 0.00002 0.00009 -0.00004 0.00004 2.73577 R28 2.04927 -0.00001 0.00001 -0.00000 0.00001 2.04928 R29 2.03340 0.00001 -0.00003 0.00003 0.00000 2.03340 R30 2.05095 -0.00000 -0.00004 0.00000 -0.00003 2.05092 R31 2.04957 -0.00001 0.00003 -0.00002 0.00001 2.04958 R32 2.05052 -0.00000 -0.00006 0.00002 -0.00004 2.05048 R33 2.04247 0.00001 -0.00003 0.00002 -0.00000 2.04247 A1 1.95359 0.00000 0.00013 0.00011 0.00024 1.95383 A2 1.94459 0.00001 -0.00031 0.00024 -0.00007 1.94452 A3 1.92549 -0.00000 -0.00002 -0.00009 -0.00010 1.92538 A4 1.87873 -0.00000 0.00035 -0.00001 0.00034 1.87906 A5 1.91546 -0.00001 -0.00011 -0.00015 -0.00026 1.91520 A6 1.84217 -0.00000 -0.00004 -0.00012 -0.00016 1.84201 A7 1.91287 -0.00000 0.00009 0.00004 0.00013 1.91300 A8 1.93040 0.00001 -0.00013 0.00004 -0.00009 1.93032 A9 1.92648 0.00001 0.00009 0.00002 0.00011 1.92659 A10 1.88761 -0.00000 -0.00004 -0.00005 -0.00009 1.88752 A11 1.90406 -0.00000 0.00016 -0.00003 0.00013 1.90419 A12 1.90179 -0.00001 -0.00017 -0.00002 -0.00019 1.90160 A13 1.91293 0.00001 0.00048 -0.00000 0.00047 1.91341 A14 1.92112 -0.00001 0.00006 -0.00007 -0.00001 1.92110 A15 2.26232 0.00001 -0.00014 0.00011 -0.00003 2.26229 A16 2.09975 0.00001 0.00008 -0.00004 0.00004 2.09979 A17 2.38353 -0.00001 -0.00002 -0.00002 -0.00004 2.38348 A18 2.07815 0.00001 -0.00006 0.00007 0.00002 2.07816 A19 1.82151 0.00000 0.00008 -0.00005 0.00003 1.82154 A20 1.93903 -0.00001 -0.00004 -0.00007 -0.00011 1.93892 A21 2.23823 0.00001 0.00012 -0.00001 0.00010 2.23833 A22 2.10592 0.00000 -0.00008 0.00009 0.00001 2.10593 A23 1.85635 0.00002 -0.00007 0.00019 0.00012 1.85647 A24 2.11195 0.00003 -0.00027 0.00020 -0.00007 2.11188 A25 2.22258 0.00000 0.00018 -0.00002 0.00016 2.22274 A26 1.94190 -0.00003 0.00007 -0.00022 -0.00015 1.94175 A27 1.86569 0.00003 -0.00004 0.00015 0.00011 1.86580 A28 2.22315 0.00001 0.00002 -0.00002 -0.00000 2.22315 A29 2.19424 -0.00004 0.00003 -0.00013 -0.00010 2.19414 A30 1.98448 -0.00002 0.00009 -0.00009 0.00000 1.98448 A31 2.15144 0.00002 -0.00016 0.00017 0.00001 2.15145 A32 2.16848 0.00002 0.00008 -0.00016 -0.00008 2.16841 A33 1.96324 -0.00004 0.00007 -0.00000 0.00007 1.96331 A34 2.20796 -0.00000 0.00005 -0.00006 -0.00001 2.20795 A35 2.03372 0.00001 -0.00009 0.00004 -0.00005 2.03368 A36 2.04147 -0.00001 0.00004 0.00002 0.00006 2.04153 A37 2.03769 -0.00004 0.00008 -0.00011 -0.00003 2.03765 A38 2.15523 0.00001 0.00011 -0.00003 0.00008 2.15531 A39 2.11884 -0.00002 -0.00016 0.00010 -0.00006 2.11878 A40 2.00911 0.00001 0.00005 -0.00007 -0.00002 2.00909 A41 2.13245 0.00000 0.00013 -0.00005 0.00008 2.13253 A42 2.11621 -0.00002 -0.00005 -0.00002 -0.00007 2.11614 A43 2.03336 0.00002 -0.00002 0.00008 0.00006 2.03342 A44 1.91260 -0.00001 0.00014 -0.00004 0.00011 1.91271 A45 1.91084 0.00000 -0.00011 0.00009 -0.00002 1.91082 A46 1.92354 0.00000 -0.00016 0.00002 -0.00014 1.92340 A47 1.91192 0.00000 0.00000 -0.00004 -0.00004 1.91189 A48 1.89584 0.00001 0.00006 -0.00002 0.00004 1.89587 A49 1.90900 -0.00000 0.00007 -0.00002 0.00005 1.90905 A50 1.92585 -0.00002 0.00027 -0.00025 0.00002 1.92587 A51 1.92929 0.00000 -0.00022 0.00008 -0.00013 1.92915 A52 1.92417 0.00001 -0.00013 0.00015 0.00002 1.92419 A53 1.89286 0.00001 0.00004 0.00000 0.00004 1.89290 A54 1.89572 0.00000 0.00008 -0.00003 0.00005 1.89577 A55 1.89513 0.00000 -0.00003 0.00005 0.00001 1.89515 D1 1.08382 -0.00000 -0.00025 0.00046 0.00020 1.08403 D2 -3.11972 -0.00000 -0.00032 0.00044 0.00012 -3.11961 D3 -1.01370 -0.00000 -0.00056 0.00045 -0.00011 -1.01381 D4 -3.09466 0.00000 0.00007 0.00069 0.00075 -3.09390 D5 -1.01502 0.00000 -0.00001 0.00068 0.00067 -1.01435 D6 1.09101 0.00000 -0.00024 0.00068 0.00044 1.09145 D7 -1.05450 0.00000 -0.00019 0.00063 0.00044 -1.05405 D8 1.02514 0.00000 -0.00026 0.00062 0.00036 1.02550 D9 3.13116 0.00000 -0.00049 0.00063 0.00013 3.13130 D10 -0.77867 0.00002 0.01675 0.00078 0.01753 -0.76115 D11 -2.92125 0.00001 0.01682 0.00041 0.01723 -2.90402 D12 1.36535 0.00002 0.01673 0.00064 0.01737 1.38272 D13 -0.76369 0.00001 -0.00222 0.00053 -0.00169 -0.76539 D14 2.51386 0.00002 -0.00202 0.00091 -0.00110 2.51276 D15 1.38441 0.00002 -0.00202 0.00081 -0.00121 1.38320 D16 -1.62122 0.00003 -0.00182 0.00120 -0.00062 -1.62184 D17 -2.85390 0.00001 -0.00201 0.00058 -0.00143 -2.85533 D18 0.42366 0.00002 -0.00180 0.00096 -0.00084 0.42282 D19 -3.13562 0.00000 0.00033 0.00001 0.00034 -3.13528 D20 0.00471 -0.00000 0.00014 -0.00013 0.00001 0.00472 D21 0.00474 0.00001 0.00037 -0.00004 0.00033 0.00508 D22 -3.13811 -0.00000 0.00018 -0.00018 0.00000 -3.13811 D23 -0.00037 0.00000 -0.00025 0.00015 -0.00010 -0.00047 D24 3.13206 0.00000 0.00069 -0.00018 0.00051 3.13257 D25 -3.14086 -0.00000 -0.00028 0.00019 -0.00009 -3.14095 D26 -0.00844 0.00000 0.00065 -0.00013 0.00052 -0.00792 D27 -3.14011 0.00000 -0.00007 -0.00009 -0.00016 -3.14027 D28 -0.00044 -0.00001 -0.00022 -0.00009 -0.00031 -0.00075 D29 0.00262 0.00001 0.00010 0.00004 0.00014 0.00276 D30 -3.14089 0.00000 -0.00005 0.00004 -0.00001 -3.14091 D31 3.12694 -0.00000 0.00009 0.00000 0.00009 3.12704 D32 0.00023 0.00000 -0.00001 0.00012 0.00011 0.00034 D33 -0.01554 -0.00001 -0.00004 -0.00010 -0.00014 -0.01569 D34 3.14092 -0.00000 -0.00014 0.00002 -0.00013 3.14080 D35 0.01118 -0.00001 -0.00011 0.00003 -0.00008 0.01110 D36 -3.12866 -0.00000 0.00003 0.00004 0.00006 -3.12860 D37 -3.04753 0.00001 0.00024 0.00022 0.00046 -3.04706 D38 -0.02182 0.00001 0.00008 -0.00010 -0.00002 -0.02184 D39 3.04013 -0.00000 -0.00023 -0.00021 -0.00044 3.03969 D40 -0.11602 -0.00001 -0.00013 -0.00032 -0.00045 -0.11647 D41 0.02353 -0.00000 -0.00002 0.00012 0.00010 0.02363 D42 -3.13263 -0.00000 0.00008 0.00001 0.00009 -3.13254 D43 -0.00981 -0.00000 -0.00005 -0.00009 -0.00014 -0.00995 D44 -3.13387 0.00000 -0.00017 0.00005 -0.00012 -3.13399 D45 0.01417 -0.00000 -0.00005 0.00009 0.00005 0.01421 D46 -3.13411 -0.00001 -0.00049 0.00006 -0.00043 -3.13453 D47 -0.01008 0.00000 0.00021 -0.00014 0.00007 -0.01001 D48 3.14071 -0.00000 -0.00073 0.00019 -0.00054 3.14018 D49 3.13749 0.00001 0.00061 -0.00012 0.00050 3.13798 D50 0.00510 0.00001 -0.00033 0.00021 -0.00012 0.00498 D51 0.12517 0.00002 -0.00205 0.00142 -0.00063 0.12453 D52 -3.02247 0.00001 -0.00245 0.00139 -0.00106 -3.02353 D53 -3.11187 0.00001 -0.00084 0.00044 -0.00040 -3.11227 D54 0.03053 0.00002 -0.00094 0.00067 -0.00027 0.03026 D55 -0.00240 0.00001 -0.00024 0.00056 0.00032 -0.00208 D56 -3.09032 0.00000 -0.00169 0.00039 -0.00130 -3.09162 D57 3.13844 -0.00001 -0.00015 0.00034 0.00019 3.13863 D58 0.05051 -0.00001 -0.00160 0.00017 -0.00142 0.04909 D59 2.23378 -0.00001 -0.00279 -0.00090 -0.00369 2.23010 D60 0.13647 -0.00000 -0.00281 -0.00088 -0.00370 0.13278 D61 -1.96403 -0.00000 -0.00273 -0.00093 -0.00366 -1.96769 D62 -0.95908 -0.00000 -0.00141 -0.00074 -0.00215 -0.96123 D63 -3.05639 0.00000 -0.00144 -0.00072 -0.00216 -3.05855 D64 1.12629 -0.00000 -0.00135 -0.00077 -0.00212 1.12418 D65 -2.14429 -0.00000 0.00346 -0.00072 0.00273 -2.14155 D66 2.04518 -0.00000 0.00338 -0.00061 0.00276 2.04794 D67 -0.05029 -0.00001 0.00364 -0.00082 0.00282 -0.04747 D68 1.04806 -0.00001 0.00209 -0.00088 0.00121 1.04926 D69 -1.04566 -0.00001 0.00201 -0.00077 0.00123 -1.04443 D70 -3.14113 -0.00002 0.00227 -0.00098 0.00129 -3.13984 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.020494 0.001800 NO RMS Displacement 0.003040 0.001200 NO Predicted change in Energy=-3.532506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.876822 -4.679126 0.774258 2 6 0 7.251250 -5.929694 1.552883 3 8 0 6.280291 -4.986784 -0.454615 4 6 0 4.492261 -0.790382 2.482460 5 6 0 4.788269 -2.177700 2.270990 6 6 0 4.206877 -3.420893 2.628512 7 7 0 4.899489 -4.406421 2.168541 8 7 0 5.957440 -3.857988 1.511544 9 6 0 5.906669 -2.520367 1.541104 10 7 0 6.805292 -1.681986 0.970790 11 6 0 6.534552 -0.428279 1.150385 12 7 0 5.460137 0.008356 1.858855 13 1 0 7.750557 -4.062057 0.611866 14 1 0 7.983004 -6.504042 0.990578 15 1 0 7.690113 -5.666964 2.507878 16 1 0 6.377236 -6.542026 1.724719 17 1 0 6.759142 -5.688269 -0.874043 18 7 0 7.293397 0.602031 0.660953 19 1 0 3.319087 -3.597365 3.200297 20 1 0 5.342042 0.995409 1.939113 21 8 0 3.585733 -0.285244 3.081112 22 6 0 8.252647 0.287108 -0.132506 23 7 0 9.089019 1.172786 -0.657426 24 1 0 8.430656 -0.735924 -0.419605 25 6 0 8.987127 2.592636 -0.376975 26 6 0 10.116295 0.771534 -1.595272 27 1 0 9.948183 2.966967 -0.041943 28 1 0 8.250308 2.754929 0.390222 29 1 0 8.698443 3.131979 -1.273438 30 1 0 11.095256 1.060727 -1.228745 31 1 0 9.957117 1.243761 -2.559137 32 1 0 10.101292 -0.300716 -1.730357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519991 0.000000 3 O 1.400225 2.421134 0.000000 4 C 4.870977 5.906662 5.425242 0.000000 5 C 3.585999 4.545262 4.188795 1.434221 0.000000 6 C 3.485687 4.088920 4.031964 2.649974 1.418227 7 N 2.434798 2.868828 3.020659 3.652412 2.233845 8 N 1.436357 2.442871 2.290021 3.535482 2.183366 9 C 2.487869 3.664908 3.194636 2.424778 1.378758 10 N 3.004428 4.310537 3.637182 2.903484 2.450436 11 C 4.281159 5.562484 4.839487 2.465055 2.713989 12 N 5.015559 6.209842 5.565628 1.401303 2.323812 13 H 1.081923 2.150090 2.038181 4.981914 3.883122 14 H 2.144936 1.086981 2.699978 6.859804 5.528383 15 H 2.154693 1.083348 3.350612 5.831634 4.544423 16 H 2.150199 1.080916 2.679117 6.099894 4.676598 17 H 1.936263 2.488058 0.947259 6.355640 5.108783 18 N 5.298773 6.592476 5.788413 3.619816 4.073670 19 H 4.439972 4.859592 4.904854 3.125824 2.244450 20 H 5.992727 7.193837 6.511288 2.050952 3.238121 21 O 5.954749 6.901544 6.470431 1.198057 2.384068 22 C 5.232457 6.518586 5.639848 4.705268 4.884055 23 N 6.417820 7.662120 6.772768 5.902804 6.188523 24 H 4.403243 5.679520 4.763938 4.892433 4.752368 25 C 7.658802 8.908857 8.048639 6.310706 6.884638 26 C 6.768940 7.938880 7.012435 7.120199 7.213447 27 H 8.280228 9.432258 8.768459 7.089243 7.644735 28 H 7.569619 8.818876 8.032984 5.574012 6.312989 29 H 8.277966 9.601894 8.510713 6.869036 7.486329 30 H 7.399535 8.448658 7.768884 7.797384 7.906557 31 H 7.461926 8.699936 7.534438 7.708443 7.858340 32 H 5.986717 7.112510 6.179547 7.031987 6.911010 6 7 8 9 10 6 C 0.000000 7 N 1.289399 0.000000 8 N 2.122060 1.360766 0.000000 9 C 2.209682 2.228293 1.338911 0.000000 10 N 3.538870 3.534012 2.397135 1.354867 0.000000 11 C 4.069234 4.419919 3.496627 2.218948 1.295120 12 N 3.731324 4.460996 3.913636 2.587430 2.335671 13 H 4.127422 3.266559 2.016515 2.576861 2.585941 14 H 5.142740 3.910969 3.372821 4.525916 4.963831 15 H 4.146362 3.080861 2.695780 3.743848 4.361834 16 H 3.907527 2.634677 2.725019 4.053257 4.936763 17 H 4.891108 3.789296 3.111862 4.073727 4.410878 18 N 5.438916 5.752235 4.732869 3.528037 2.356051 19 H 1.070631 2.053475 3.143360 3.257058 4.559935 20 H 4.611680 5.424781 4.910905 3.583000 3.201124 21 O 3.228461 4.420728 4.566512 3.571294 4.095108 22 C 6.143350 6.210290 5.015247 4.023245 2.681312 23 N 7.465559 7.527669 6.310301 5.347921 4.002026 24 H 5.860066 5.713159 4.426445 3.660481 2.338811 25 C 8.249017 8.495601 7.372656 6.269852 4.984904 26 C 8.386776 8.257879 6.955634 6.196322 4.854603 27 H 8.994369 9.205563 8.057255 6.996478 5.702294 28 H 7.713628 8.104032 7.088391 5.886078 4.702270 29 H 8.850961 9.116290 8.008050 6.903960 5.638691 30 H 9.078167 8.934136 7.622342 6.886054 5.546550 31 H 9.040794 8.936168 7.654783 6.883804 5.563666 32 H 7.967394 7.688757 6.351033 5.764041 4.479701 11 12 13 14 15 11 C 0.000000 12 N 1.359025 0.000000 13 H 3.869498 4.834177 0.000000 14 H 6.248075 7.037762 2.482085 0.000000 15 H 5.533708 6.132151 2.484801 1.757465 0.000000 16 H 6.142679 6.615630 3.045439 1.766040 1.761454 17 H 5.640589 6.450401 2.415656 2.374897 3.507785 18 N 1.370010 2.268978 4.686696 7.147061 6.547427 19 H 4.958272 4.402815 5.153041 5.923154 4.885545 20 H 2.017687 0.997327 5.756777 8.007257 7.086899 21 O 3.527563 2.256879 6.140623 7.898087 6.792455 22 C 2.260407 3.441125 4.440881 6.888668 6.537511 23 N 3.515237 4.566876 5.550330 7.929241 7.665394 24 H 2.480871 3.816977 3.548187 5.954846 5.782189 25 C 4.180177 4.910917 6.840457 9.253541 8.844524 26 C 4.669803 5.847499 5.816509 8.010714 8.011020 27 H 4.960062 5.701664 7.393525 9.727694 9.281445 28 H 3.695197 4.181579 6.838873 9.282264 8.702101 29 H 4.820039 5.482236 7.497134 9.924239 9.629978 30 H 5.355131 6.511170 6.388880 8.475685 8.415413 31 H 5.316975 6.423995 6.563222 8.747917 8.864088 32 H 4.586565 5.875227 5.015940 7.097316 7.250727 16 17 18 19 20 16 H 0.000000 17 H 2.761941 0.000000 18 N 7.280693 6.496885 0.000000 19 H 4.494511 5.727661 6.314929 0.000000 20 H 7.611209 7.388746 2.365634 5.174601 0.000000 21 O 6.984240 7.409889 4.515661 3.324974 2.455372 22 C 7.321443 6.203673 1.284101 7.108919 3.642104 23 N 8.517435 7.249091 2.299596 8.421904 4.562161 24 H 6.521156 5.246541 2.061816 6.886194 4.254480 25 C 9.729887 8.589783 2.812211 9.123578 4.604568 26 C 8.859518 7.315715 3.617739 9.396105 5.944366 27 H 10.309884 9.261505 3.624207 9.876613 5.387779 28 H 9.577194 8.666576 2.371486 8.518515 3.735370 29 H 10.390540 9.039755 3.480900 9.707515 5.113790 30 H 9.422554 8.029735 4.270304 10.088758 6.568034 31 H 9.580472 7.817904 4.228026 10.033495 6.449407 32 H 8.047366 6.397575 3.797050 9.009858 6.147797 21 22 23 24 25 21 O 0.000000 22 C 5.695175 0.000000 23 N 6.810923 1.326455 0.000000 24 H 5.994281 1.077361 2.033021 0.000000 25 C 7.029625 2.432012 1.450865 3.375024 0.000000 26 C 8.101456 2.418167 1.447707 2.548725 2.464890 27 H 7.798148 3.172489 2.082323 4.019567 1.084434 28 H 6.183995 2.522576 2.074652 3.588092 1.076027 29 H 7.535205 3.097378 2.090564 3.970065 1.085299 30 H 8.762388 3.143350 2.089008 3.314025 2.741617 31 H 8.645507 3.115917 2.091683 3.290416 2.742658 32 H 8.099567 2.513195 2.084967 2.167603 3.382970 26 27 28 29 30 26 C 0.000000 27 H 2.694629 0.000000 28 H 3.370156 1.764796 0.000000 29 H 2.772289 1.762288 1.763733 0.000000 30 H 1.084592 2.521513 3.685798 3.168090 0.000000 31 H 1.085068 3.050539 3.727673 2.608189 1.760342 32 H 1.080829 3.681296 4.154511 3.736329 1.758723 31 32 31 H 0.000000 32 H 1.758713 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255537 -2.048759 -0.067005 2 6 0 3.341330 -2.637605 -0.952830 3 8 0 2.398528 -2.443668 1.268746 4 6 0 0.803748 2.599094 0.060244 5 6 0 1.719258 1.495896 0.017974 6 6 0 3.127029 1.324721 0.033733 7 7 0 3.443380 0.076277 -0.028382 8 7 0 2.272304 -0.612905 -0.101132 9 6 0 1.219473 0.213090 -0.056836 10 7 0 -0.081938 -0.161475 -0.097994 11 6 0 -0.911418 0.831932 -0.048578 12 7 0 -0.516250 2.130401 0.020477 13 1 0 1.277673 -2.335922 -0.430153 14 1 0 3.271525 -3.722300 -0.943236 15 1 0 3.222993 -2.300917 -1.975709 16 1 0 4.318528 -2.342872 -0.597028 17 1 0 2.600870 -3.368259 1.307323 18 7 0 -2.274868 0.699407 -0.067730 19 1 0 3.885763 2.078248 0.086377 20 1 0 -1.235164 2.820877 0.053133 21 8 0 1.026339 3.774685 0.121722 22 6 0 -2.740480 -0.495211 0.003046 23 7 0 -4.035469 -0.779607 -0.036997 24 1 0 -2.088142 -1.346937 0.101665 25 6 0 -5.049361 0.250460 -0.163460 26 6 0 -4.510525 -2.139411 0.108292 27 1 0 -5.711841 0.009351 -0.987465 28 1 0 -4.576133 1.199096 -0.347795 29 1 0 -5.636815 0.311929 0.747031 30 1 0 -5.102347 -2.426242 -0.754156 31 1 0 -5.128034 -2.234062 0.995476 32 1 0 -3.675477 -2.820044 0.195618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863139 0.2598871 0.1864755 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2486098137 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000047 -0.000046 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261053544 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002899 0.000014657 0.000008407 2 6 -0.000010566 0.000003702 -0.000006135 3 8 0.000014686 0.000029294 -0.000025464 4 6 -0.000013191 -0.000009565 -0.000018019 5 6 -0.000008196 0.000005989 0.000030438 6 6 0.000016541 -0.000008652 -0.000027498 7 7 0.000000666 -0.000023121 0.000034323 8 7 -0.000007299 -0.000017599 0.000019765 9 6 0.000019881 0.000021887 -0.000055302 10 7 -0.000019325 -0.000050633 0.000000642 11 6 0.000076689 0.000010486 0.000027965 12 7 0.000007059 0.000015976 -0.000020385 13 1 0.000003335 -0.000001589 0.000010742 14 1 -0.000001540 0.000006001 -0.000003380 15 1 -0.000003031 -0.000002120 -0.000001100 16 1 -0.000002459 -0.000001884 0.000004361 17 1 -0.000010303 -0.000019605 0.000008168 18 7 -0.000057446 0.000013432 0.000018337 19 1 0.000001941 -0.000001551 0.000000460 20 1 0.000011099 0.000014865 -0.000018955 21 8 0.000001626 0.000003019 0.000008107 22 6 0.000026550 0.000021605 -0.000006618 23 7 -0.000036378 -0.000023139 0.000008588 24 1 -0.000021782 -0.000009063 -0.000008471 25 6 0.000012812 0.000013635 0.000013782 26 6 0.000004027 -0.000001622 -0.000009446 27 1 -0.000000855 -0.000002502 0.000001736 28 1 -0.000005069 -0.000000418 0.000000867 29 1 0.000004061 -0.000000076 0.000000025 30 1 -0.000006130 0.000008751 -0.000002298 31 1 -0.000004599 -0.000005682 -0.000004711 32 1 0.000010095 -0.000004476 0.000011068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076689 RMS 0.000018267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074012 RMS 0.000013105 Search for a local minimum. Step number 38 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -6.39D-07 DEPred=-3.53D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 3.17D-02 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00167 0.00232 0.00337 0.00445 Eigenvalues --- 0.00785 0.01030 0.01230 0.01369 0.01464 Eigenvalues --- 0.01761 0.01968 0.02114 0.02209 0.02633 Eigenvalues --- 0.03598 0.04197 0.05218 0.05421 0.05507 Eigenvalues --- 0.05535 0.05640 0.06351 0.06523 0.07432 Eigenvalues --- 0.07457 0.07567 0.07666 0.08536 0.10001 Eigenvalues --- 0.15693 0.15859 0.15881 0.15984 0.16001 Eigenvalues --- 0.16011 0.16030 0.16064 0.16090 0.16254 Eigenvalues --- 0.16312 0.16629 0.17790 0.18159 0.20404 Eigenvalues --- 0.22585 0.23878 0.24265 0.24581 0.24908 Eigenvalues --- 0.25006 0.25108 0.26790 0.26968 0.27670 Eigenvalues --- 0.28389 0.30121 0.33290 0.33494 0.33542 Eigenvalues --- 0.33666 0.33730 0.33887 0.33970 0.34042 Eigenvalues --- 0.34080 0.34149 0.34373 0.34696 0.35983 Eigenvalues --- 0.36859 0.37355 0.37708 0.38899 0.40261 Eigenvalues --- 0.41519 0.44086 0.45006 0.46795 0.47872 Eigenvalues --- 0.48396 0.49715 0.50195 0.52320 0.60470 Eigenvalues --- 0.62920 0.69701 0.72407 0.84306 1.02662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.22896036D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.34737 -1.01515 -0.60638 0.17210 0.10205 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321961 RMS(Int)= 0.00003173 Iteration 2 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87237 -0.00001 0.00004 -0.00007 -0.00003 2.87234 R2 2.64604 0.00001 -0.00011 0.00000 -0.00011 2.64593 R3 2.71432 -0.00002 0.00029 -0.00011 0.00018 2.71450 R4 2.04454 0.00000 -0.00008 -0.00000 -0.00008 2.04445 R5 2.05410 -0.00000 0.00002 -0.00001 0.00001 2.05410 R6 2.04723 -0.00000 -0.00006 -0.00000 -0.00006 2.04717 R7 2.04263 0.00000 0.00005 0.00003 0.00008 2.04272 R8 1.79006 0.00001 -0.00011 0.00002 -0.00009 1.78997 R9 2.71029 0.00001 0.00017 -0.00006 0.00011 2.71040 R10 2.64808 0.00001 -0.00019 0.00010 -0.00008 2.64799 R11 2.26400 0.00000 0.00001 -0.00001 -0.00000 2.26400 R12 2.68006 0.00001 -0.00001 0.00003 0.00002 2.68008 R13 2.60547 0.00001 -0.00029 0.00012 -0.00017 2.60531 R14 2.43661 -0.00001 0.00006 -0.00004 0.00002 2.43663 R15 2.02320 -0.00000 -0.00000 -0.00001 -0.00001 2.02319 R16 2.57147 0.00000 -0.00006 -0.00000 -0.00006 2.57141 R17 2.53017 0.00001 0.00005 -0.00002 0.00003 2.53021 R18 2.56033 -0.00002 0.00012 -0.00005 0.00007 2.56039 R19 2.44742 0.00004 -0.00008 0.00004 -0.00004 2.44738 R20 2.56818 -0.00003 0.00015 -0.00006 0.00009 2.56827 R21 2.58894 -0.00004 -0.00010 0.00001 -0.00009 2.58885 R22 1.88467 0.00001 0.00001 0.00000 0.00001 1.88468 R23 2.42660 -0.00001 -0.00006 0.00006 -0.00000 2.42660 R24 2.50664 -0.00003 -0.00002 0.00003 0.00001 2.50665 R25 2.03592 0.00001 -0.00004 0.00004 0.00001 2.03592 R26 2.74174 0.00001 -0.00001 0.00002 0.00002 2.74175 R27 2.73577 0.00001 0.00007 -0.00000 0.00007 2.73584 R28 2.04928 -0.00000 0.00001 0.00002 0.00003 2.04931 R29 2.03340 0.00000 -0.00002 0.00002 -0.00000 2.03339 R30 2.05092 -0.00000 -0.00004 0.00000 -0.00004 2.05088 R31 2.04958 -0.00000 -0.00000 0.00001 0.00000 2.04959 R32 2.05048 0.00000 -0.00004 0.00002 -0.00003 2.05045 R33 2.04247 0.00000 -0.00002 0.00001 -0.00001 2.04247 A1 1.95383 0.00000 0.00027 -0.00003 0.00024 1.95408 A2 1.94452 -0.00001 -0.00013 -0.00016 -0.00029 1.94422 A3 1.92538 0.00000 -0.00014 0.00010 -0.00004 1.92535 A4 1.87906 0.00001 0.00049 -0.00008 0.00041 1.87947 A5 1.91520 -0.00000 -0.00035 0.00010 -0.00025 1.91495 A6 1.84201 0.00001 -0.00016 0.00006 -0.00009 1.84192 A7 1.91300 -0.00001 0.00011 -0.00007 0.00004 1.91304 A8 1.93032 0.00000 -0.00009 -0.00000 -0.00010 1.93022 A9 1.92659 0.00000 0.00015 0.00001 0.00016 1.92675 A10 1.88752 0.00000 -0.00009 0.00003 -0.00006 1.88745 A11 1.90419 0.00000 0.00018 0.00003 0.00021 1.90440 A12 1.90160 -0.00000 -0.00026 0.00001 -0.00025 1.90135 A13 1.91341 -0.00000 0.00064 -0.00008 0.00056 1.91397 A14 1.92110 -0.00000 0.00001 -0.00000 0.00001 1.92111 A15 2.26229 0.00000 -0.00011 0.00003 -0.00007 2.26221 A16 2.09979 -0.00000 0.00010 -0.00003 0.00006 2.09986 A17 2.38348 0.00001 -0.00006 0.00006 -0.00000 2.38348 A18 2.07816 -0.00000 -0.00000 0.00000 -0.00000 2.07816 A19 1.82154 -0.00001 0.00007 -0.00006 0.00001 1.82155 A20 1.93892 0.00002 -0.00015 0.00017 0.00002 1.93894 A21 2.23833 -0.00001 0.00017 -0.00010 0.00006 2.23839 A22 2.10593 -0.00001 -0.00002 -0.00006 -0.00008 2.10585 A23 1.85647 -0.00002 0.00013 -0.00020 -0.00007 1.85640 A24 2.11188 -0.00000 -0.00007 -0.00011 -0.00019 2.11169 A25 2.22274 -0.00002 0.00013 -0.00006 0.00007 2.22281 A26 1.94175 0.00002 -0.00017 0.00022 0.00005 1.94180 A27 1.86580 -0.00001 0.00012 -0.00012 -0.00000 1.86579 A28 2.22315 0.00001 0.00001 0.00000 0.00002 2.22316 A29 2.19414 0.00001 -0.00013 0.00012 -0.00001 2.19413 A30 1.98448 -0.00001 0.00003 -0.00002 0.00001 1.98448 A31 2.15145 0.00001 -0.00006 0.00004 -0.00001 2.15143 A32 2.16841 0.00006 -0.00003 0.00004 0.00001 2.16841 A33 1.96331 -0.00007 0.00008 -0.00008 0.00000 1.96332 A34 2.20795 -0.00000 0.00001 -0.00002 -0.00001 2.20794 A35 2.03368 0.00002 -0.00007 0.00008 0.00002 2.03369 A36 2.04153 -0.00002 0.00007 -0.00007 -0.00000 2.04153 A37 2.03765 -0.00003 -0.00008 0.00002 -0.00006 2.03760 A38 2.15531 -0.00000 0.00014 -0.00004 0.00010 2.15541 A39 2.11878 -0.00001 -0.00015 0.00003 -0.00012 2.11866 A40 2.00909 0.00002 0.00001 0.00001 0.00003 2.00912 A41 2.13253 0.00000 0.00012 -0.00001 0.00011 2.13264 A42 2.11614 0.00000 -0.00011 0.00005 -0.00005 2.11609 A43 2.03342 -0.00000 0.00004 -0.00002 0.00002 2.03343 A44 1.91271 -0.00000 0.00014 0.00005 0.00019 1.91290 A45 1.91082 -0.00000 -0.00007 0.00004 -0.00004 1.91079 A46 1.92340 0.00000 -0.00020 -0.00000 -0.00020 1.92320 A47 1.91189 0.00000 -0.00002 -0.00001 -0.00003 1.91186 A48 1.89587 0.00000 0.00006 -0.00005 0.00001 1.89589 A49 1.90905 0.00000 0.00009 -0.00002 0.00006 1.90911 A50 1.92587 -0.00001 -0.00002 0.00000 -0.00001 1.92585 A51 1.92915 0.00000 -0.00011 0.00005 -0.00005 1.92910 A52 1.92419 0.00000 -0.00004 0.00003 -0.00001 1.92418 A53 1.89290 0.00000 0.00006 -0.00004 0.00002 1.89292 A54 1.89577 -0.00000 0.00005 -0.00005 0.00001 1.89578 A55 1.89515 0.00000 0.00005 -0.00000 0.00005 1.89520 D1 1.08403 0.00000 0.00026 -0.00030 -0.00003 1.08399 D2 -3.11961 -0.00000 0.00016 -0.00030 -0.00015 -3.11975 D3 -1.01381 -0.00000 -0.00013 -0.00029 -0.00042 -1.01423 D4 -3.09390 -0.00000 0.00098 -0.00052 0.00046 -3.09345 D5 -1.01435 -0.00000 0.00088 -0.00053 0.00034 -1.01401 D6 1.09145 -0.00000 0.00059 -0.00052 0.00007 1.09152 D7 -1.05405 0.00000 0.00062 -0.00048 0.00014 -1.05392 D8 1.02550 0.00000 0.00051 -0.00049 0.00003 1.02552 D9 3.13130 0.00000 0.00023 -0.00048 -0.00025 3.13105 D10 -0.76115 0.00001 0.02226 0.00014 0.02240 -0.73875 D11 -2.90402 0.00002 0.02192 0.00041 0.02233 -2.88169 D12 1.38272 0.00001 0.02202 0.00032 0.02234 1.40506 D13 -0.76539 0.00002 -0.00120 0.00031 -0.00089 -0.76628 D14 2.51276 0.00002 -0.00010 -0.00010 -0.00020 2.51256 D15 1.38320 0.00001 -0.00062 0.00012 -0.00050 1.38271 D16 -1.62184 0.00001 0.00048 -0.00028 0.00020 -1.62164 D17 -2.85533 0.00002 -0.00087 0.00024 -0.00063 -2.85596 D18 0.42282 0.00002 0.00023 -0.00017 0.00006 0.42288 D19 -3.13528 0.00000 0.00065 -0.00014 0.00050 -3.13478 D20 0.00472 -0.00000 0.00007 -0.00013 -0.00007 0.00465 D21 0.00508 0.00000 0.00060 -0.00005 0.00056 0.00563 D22 -3.13811 -0.00000 0.00002 -0.00003 -0.00001 -3.13812 D23 -0.00047 -0.00000 -0.00029 0.00022 -0.00007 -0.00053 D24 3.13257 -0.00000 0.00079 -0.00037 0.00042 3.13299 D25 -3.14095 -0.00000 -0.00025 0.00013 -0.00012 -3.14107 D26 -0.00792 -0.00001 0.00083 -0.00046 0.00037 -0.00755 D27 -3.14027 -0.00000 -0.00035 -0.00003 -0.00038 -3.14065 D28 -0.00075 -0.00000 -0.00054 -0.00003 -0.00057 -0.00132 D29 0.00276 0.00000 0.00018 -0.00004 0.00014 0.00290 D30 -3.14091 0.00000 -0.00001 -0.00004 -0.00005 -3.14096 D31 3.12704 0.00000 0.00020 0.00006 0.00026 3.12730 D32 0.00034 0.00000 0.00021 0.00004 0.00025 0.00058 D33 -0.01569 -0.00000 -0.00021 0.00007 -0.00014 -0.01583 D34 3.14080 0.00000 -0.00020 0.00005 -0.00016 3.14064 D35 0.01110 -0.00000 -0.00007 -0.00001 -0.00007 0.01103 D36 -3.12860 -0.00000 0.00011 -0.00001 0.00010 -3.12850 D37 -3.04706 0.00001 0.00084 -0.00028 0.00056 -3.04650 D38 -0.02184 0.00000 -0.00007 0.00005 -0.00002 -0.02186 D39 3.03969 -0.00000 -0.00082 0.00028 -0.00054 3.03915 D40 -0.11647 -0.00000 -0.00083 0.00030 -0.00053 -0.11700 D41 0.02363 -0.00000 0.00019 -0.00008 0.00011 0.02374 D42 -3.13254 -0.00000 0.00018 -0.00006 0.00012 -3.13241 D43 -0.00995 0.00000 -0.00026 -0.00001 -0.00027 -0.01022 D44 -3.13399 0.00000 -0.00025 -0.00003 -0.00028 -3.13428 D45 0.01421 -0.00001 0.00003 0.00009 0.00011 0.01433 D46 -3.13453 0.00001 -0.00051 0.00026 -0.00025 -3.13478 D47 -0.01001 0.00001 0.00026 -0.00022 0.00005 -0.00996 D48 3.14018 0.00001 -0.00083 0.00038 -0.00044 3.13973 D49 3.13798 -0.00001 0.00074 -0.00037 0.00037 3.13835 D50 0.00498 -0.00001 -0.00035 0.00023 -0.00012 0.00487 D51 0.12453 0.00001 -0.00075 0.00185 0.00110 0.12564 D52 -3.02353 0.00003 -0.00123 0.00201 0.00078 -3.02276 D53 -3.11227 0.00001 -0.00053 0.00046 -0.00007 -3.11234 D54 0.03026 0.00002 -0.00044 0.00051 0.00008 0.03034 D55 -0.00208 0.00001 0.00017 0.00029 0.00046 -0.00162 D56 -3.09162 0.00000 -0.00132 0.00000 -0.00132 -3.09294 D57 3.13863 -0.00000 0.00008 0.00023 0.00032 3.13894 D58 0.04909 -0.00001 -0.00140 -0.00005 -0.00146 0.04763 D59 2.23010 -0.00000 -0.00465 -0.00054 -0.00519 2.22491 D60 0.13278 -0.00000 -0.00467 -0.00058 -0.00525 0.12753 D61 -1.96769 -0.00001 -0.00461 -0.00057 -0.00518 -1.97286 D62 -0.96123 -0.00000 -0.00323 -0.00026 -0.00349 -0.96472 D63 -3.05855 -0.00000 -0.00325 -0.00030 -0.00356 -3.06210 D64 1.12418 -0.00000 -0.00319 -0.00029 -0.00348 1.12069 D65 -2.14155 -0.00001 0.00210 -0.00122 0.00087 -2.14068 D66 2.04794 -0.00001 0.00210 -0.00121 0.00089 2.04883 D67 -0.04747 -0.00001 0.00213 -0.00126 0.00087 -0.04660 D68 1.04926 -0.00001 0.00069 -0.00150 -0.00081 1.04846 D69 -1.04443 -0.00001 0.00069 -0.00148 -0.00079 -1.04522 D70 -3.13984 -0.00002 0.00072 -0.00153 -0.00081 -3.14065 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.024161 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-3.877340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.877370 -4.678780 0.773299 2 6 0 7.252322 -5.929070 1.552089 3 8 0 6.280826 -4.986512 -0.455482 4 6 0 4.492368 -0.790479 2.482156 5 6 0 4.788809 -2.177779 2.270776 6 6 0 4.207512 -3.421123 2.627971 7 7 0 4.900320 -4.406501 2.167939 8 7 0 5.958210 -3.857755 1.511175 9 6 0 5.907208 -2.520131 1.540908 10 7 0 6.805718 -1.681512 0.970683 11 6 0 6.534604 -0.427888 1.150143 12 7 0 5.459974 0.008493 1.858532 13 1 0 7.750883 -4.061557 0.610598 14 1 0 7.984208 -6.503293 0.989819 15 1 0 7.691292 -5.665927 2.506884 16 1 0 6.378535 -6.541624 1.724567 17 1 0 6.747583 -5.701054 -0.866302 18 7 0 7.293371 0.602568 0.661036 19 1 0 3.319748 -3.597884 3.199699 20 1 0 5.341789 0.995521 1.939029 21 8 0 3.585677 -0.285652 3.080824 22 6 0 8.252227 0.287912 -0.133002 23 7 0 9.088567 1.173643 -0.657897 24 1 0 8.429773 -0.735026 -0.420734 25 6 0 8.987589 2.593364 -0.376414 26 6 0 10.116369 0.772256 -1.595164 27 1 0 9.947679 2.966106 -0.036830 28 1 0 8.247660 2.755937 0.387725 29 1 0 8.703568 3.133862 -1.273645 30 1 0 11.095171 1.061076 -1.227912 31 1 0 9.957945 1.244766 -2.558998 32 1 0 10.101123 -0.299959 -1.730472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519976 0.000000 3 O 1.400167 2.421272 0.000000 4 C 4.871069 5.906563 5.425403 0.000000 5 C 3.586019 4.545063 4.188984 1.434280 0.000000 6 C 3.485635 4.088788 4.031967 2.650037 1.418238 7 N 2.434724 2.868693 3.020686 3.652502 2.233878 8 N 1.436453 2.442692 2.290395 3.535489 2.183304 9 C 2.488012 3.664741 3.195028 2.424750 1.378669 10 N 3.004615 4.310363 3.637648 2.903460 2.450397 11 C 4.281306 5.562345 4.839782 2.465047 2.713990 12 N 5.015702 6.209756 5.565836 1.401258 2.323832 13 H 1.081879 2.150017 2.037924 4.982028 3.883130 14 H 2.144952 1.086985 2.700191 6.859757 5.528246 15 H 2.154587 1.083316 3.350616 5.831271 4.543934 16 H 2.150334 1.080960 2.679652 6.099774 4.676400 17 H 1.936538 2.481001 0.947209 6.357037 5.107987 18 N 5.298896 6.592265 5.788754 3.619762 4.073626 19 H 4.439868 4.859443 4.904755 3.125928 2.244489 20 H 5.992881 7.193734 6.511543 2.050926 3.238159 21 O 5.954786 6.901411 6.470500 1.198057 2.384082 22 C 5.232555 6.518450 5.640032 4.705158 4.883958 23 N 6.417832 7.661877 6.772879 5.902775 6.188463 24 H 4.403279 5.679481 4.763855 4.892137 4.752093 25 C 7.658912 8.908543 8.049058 6.311008 6.884851 26 C 6.768643 7.938245 7.012394 7.120117 7.213259 27 H 8.278127 9.429409 8.767281 7.086440 7.641894 28 H 7.569767 8.819058 8.032743 5.573682 6.312772 29 H 8.280239 9.603521 8.513492 6.873187 7.490113 30 H 7.398692 8.447368 7.768391 7.796786 7.905771 31 H 7.462074 8.699733 7.534906 7.708955 7.858785 32 H 5.986278 7.111804 6.179324 7.031712 6.910635 6 7 8 9 10 6 C 0.000000 7 N 1.289411 0.000000 8 N 2.121986 1.360732 0.000000 9 C 2.209629 2.228314 1.338927 0.000000 10 N 3.538859 3.534053 2.397173 1.354902 0.000000 11 C 4.069249 4.419972 3.496651 2.218964 1.295099 12 N 3.731349 4.461067 3.913665 2.587439 2.335684 13 H 4.127400 3.266498 2.016495 2.576939 2.586042 14 H 5.142640 3.910866 3.372737 4.525839 4.963747 15 H 4.146146 3.080676 2.695273 3.743274 4.361160 16 H 3.907301 2.634473 2.724951 4.053182 4.936751 17 H 4.884669 3.780855 3.110186 4.076661 4.419797 18 N 5.438883 5.752236 4.732851 3.528012 2.355994 19 H 1.070627 2.053435 3.143267 3.257006 4.559932 20 H 4.611721 5.424863 4.910939 3.583016 3.201138 21 O 3.228457 4.420751 4.566468 3.571237 4.095092 22 C 6.143259 6.210243 5.015216 4.023206 2.681257 23 N 7.465487 7.527600 6.310228 5.347874 4.001947 24 H 5.859796 5.712967 4.426323 3.660325 2.338682 25 C 8.249213 8.495740 7.372724 6.269984 4.984957 26 C 8.386530 8.257580 6.955332 6.196112 4.854375 27 H 8.991517 9.202835 8.054643 6.993816 5.699768 28 H 7.713467 8.103972 7.088346 5.885953 4.702126 29 H 8.854658 9.119554 8.010926 6.907168 5.641513 30 H 9.077323 8.933218 7.621409 6.885229 5.545721 31 H 9.041164 8.936460 7.655058 6.884196 5.564017 32 H 7.966953 7.688280 6.350584 5.763681 4.479355 11 12 13 14 15 11 C 0.000000 12 N 1.359070 0.000000 13 H 3.869625 4.834347 0.000000 14 H 6.248008 7.037740 2.482001 0.000000 15 H 5.533148 6.131736 2.484644 1.757404 0.000000 16 H 6.142645 6.615567 3.045489 1.766214 1.761305 17 H 5.649575 6.456128 2.424004 2.370235 3.502885 18 N 1.369961 2.268979 4.686782 7.146931 6.546719 19 H 4.958311 4.402868 5.152999 5.923020 4.885406 20 H 2.017732 0.997332 5.756952 8.007221 7.086431 21 O 3.527595 2.256880 6.140718 7.898002 6.792116 22 C 2.260323 3.441069 4.440964 6.888616 6.536959 23 N 3.515201 4.566911 5.550297 7.929056 7.664720 24 H 2.480657 3.816750 3.548287 5.954922 5.781875 25 C 4.180367 4.911273 6.840438 9.253244 8.843623 26 C 4.669700 5.847509 5.816068 8.010110 8.009868 27 H 4.957538 5.699067 7.391422 9.725161 9.277594 28 H 3.694940 4.181258 6.839202 9.282525 8.702193 29 H 4.823403 5.486289 7.498802 9.925498 9.630856 30 H 5.354525 6.510723 6.387938 8.474439 8.413541 31 H 5.317402 6.424538 6.563118 8.747695 8.863326 32 H 4.586324 5.875062 5.015361 7.096666 7.249557 16 17 18 19 20 16 H 0.000000 17 H 2.748701 0.000000 18 N 7.280625 6.508940 0.000000 19 H 4.494196 5.718893 6.314926 0.000000 20 H 7.611136 7.395286 2.365660 5.174679 0.000000 21 O 6.984029 7.409725 4.515673 3.325015 2.455408 22 C 7.321464 6.218472 1.284099 7.108843 3.642069 23 N 8.517379 7.265335 2.299661 8.421863 4.562247 24 H 6.521232 5.262103 2.061746 6.885916 4.254283 25 C 9.729814 8.605520 2.812462 9.123845 4.605022 26 C 8.859168 7.333737 3.617810 9.395897 5.944492 27 H 10.307193 9.276222 3.621972 9.873730 5.385299 28 H 9.577339 8.680064 2.371152 8.518366 3.734929 29 H 10.392790 9.058010 3.484120 9.711474 5.118138 30 H 9.421509 8.047278 4.269900 10.087956 6.567741 31 H 9.580656 7.836840 4.228592 10.033918 6.450059 32 H 8.046946 6.415984 3.797017 9.009436 6.147744 21 22 23 24 25 21 O 0.000000 22 C 5.695115 0.000000 23 N 6.810974 1.326461 0.000000 24 H 5.994006 1.077365 2.033046 0.000000 25 C 7.030069 2.432101 1.450874 3.375100 0.000000 26 C 8.101479 2.418168 1.447743 2.548684 2.464940 27 H 7.795432 3.171204 2.082480 4.018682 1.084448 28 H 6.183699 2.522365 2.074633 3.587979 1.076026 29 H 7.539714 3.099066 2.090413 3.971236 1.085279 30 H 8.761928 3.143079 2.089031 3.313890 2.741324 31 H 8.646130 3.116168 2.091665 3.290450 2.742987 32 H 8.099370 2.513149 2.084991 2.167511 3.383008 26 27 28 29 30 26 C 0.000000 27 H 2.696264 0.000000 28 H 3.370299 1.764789 0.000000 29 H 2.770661 1.762290 1.763754 0.000000 30 H 1.084594 2.522807 3.686619 3.165169 0.000000 31 H 1.085053 3.053596 3.727182 2.606583 1.760345 32 H 1.080826 3.682275 4.154585 3.735368 1.758725 31 32 31 H 0.000000 32 H 1.758730 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255546 -2.048693 -0.066738 2 6 0 3.341008 -2.637376 -0.953051 3 8 0 2.398799 -2.443554 1.268938 4 6 0 0.803423 2.599158 0.060291 5 6 0 1.719003 1.495956 0.017650 6 6 0 3.126787 1.324812 0.033540 7 7 0 3.443200 0.076374 -0.028649 8 7 0 2.272138 -0.612756 -0.101480 9 6 0 1.219275 0.213221 -0.057135 10 7 0 -0.082158 -0.161404 -0.098222 11 6 0 -0.911670 0.831930 -0.048440 12 7 0 -0.516529 2.130447 0.020776 13 1 0 1.277614 -2.336012 -0.429448 14 1 0 3.271312 -3.722083 -0.943553 15 1 0 3.222084 -2.300646 -1.975813 16 1 0 4.318431 -2.342366 -0.597960 17 1 0 2.620624 -3.363625 1.307253 18 7 0 -2.275066 0.699371 -0.067732 19 1 0 3.885545 2.078310 0.086165 20 1 0 -1.235468 2.820910 0.053325 21 8 0 1.026070 3.774735 0.121828 22 6 0 -2.740595 -0.495233 0.003778 23 7 0 -4.035539 -0.779879 -0.036196 24 1 0 -2.088103 -1.346758 0.103151 25 6 0 -5.049692 0.249781 -0.163984 26 6 0 -4.510217 -2.139934 0.108339 27 1 0 -5.708930 0.010443 -0.991118 28 1 0 -4.576409 1.199210 -0.344039 29 1 0 -5.640562 0.308378 0.744459 30 1 0 -5.101400 -2.426669 -0.754580 31 1 0 -5.128242 -2.235041 0.995098 32 1 0 -3.674981 -2.820295 0.195948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863099 0.2598766 0.1864722 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2432939000 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000025 -0.000064 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261054251 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023214 0.000023568 0.000032337 2 6 0.000005191 -0.000015220 -0.000008117 3 8 0.000019703 0.000008303 -0.000033158 4 6 -0.000013129 -0.000059777 -0.000004377 5 6 -0.000105100 0.000049790 0.000055510 6 6 0.000014630 -0.000016623 0.000008271 7 7 -0.000019601 0.000026275 0.000017621 8 7 0.000031757 0.000000672 -0.000006229 9 6 0.000105313 -0.000020611 -0.000092163 10 7 -0.000044890 -0.000071768 -0.000004071 11 6 0.000061427 0.000004437 0.000087306 12 7 0.000025788 0.000025051 -0.000026399 13 1 0.000003896 -0.000005689 -0.000001228 14 1 0.000002899 0.000000064 -0.000000085 15 1 -0.000000695 -0.000000298 0.000000843 16 1 0.000002934 0.000003598 -0.000001356 17 1 -0.000007894 -0.000011156 0.000000898 18 7 -0.000056712 0.000048663 -0.000000366 19 1 -0.000006597 0.000010527 0.000001900 20 1 0.000006995 0.000008524 -0.000027824 21 8 -0.000001410 0.000011632 0.000006023 22 6 0.000039710 0.000015908 -0.000019016 23 7 -0.000030641 -0.000043114 0.000010634 24 1 -0.000008520 -0.000004398 -0.000010558 25 6 0.000006864 -0.000005468 0.000013801 26 6 -0.000018699 0.000012528 0.000007093 27 1 0.000003066 0.000001033 0.000000820 28 1 -0.000002536 -0.000000768 0.000000506 29 1 0.000004729 0.000002815 -0.000004412 30 1 -0.000002708 0.000008467 -0.000002028 31 1 -0.000001321 -0.000003671 -0.000010375 32 1 0.000008765 -0.000003294 0.000008200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105313 RMS 0.000029159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103665 RMS 0.000016381 Search for a local minimum. Step number 39 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -7.07D-07 DEPred=-3.88D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.04D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00174 0.00229 0.00256 0.00428 Eigenvalues --- 0.00713 0.00928 0.01227 0.01365 0.01485 Eigenvalues --- 0.01747 0.01975 0.02116 0.02211 0.02631 Eigenvalues --- 0.03575 0.04226 0.05261 0.05385 0.05516 Eigenvalues --- 0.05572 0.05640 0.06355 0.06508 0.07430 Eigenvalues --- 0.07459 0.07565 0.07670 0.08535 0.10278 Eigenvalues --- 0.15657 0.15861 0.15871 0.15976 0.16006 Eigenvalues --- 0.16016 0.16036 0.16059 0.16089 0.16263 Eigenvalues --- 0.16439 0.16641 0.17800 0.18225 0.20412 Eigenvalues --- 0.22578 0.23894 0.24247 0.24569 0.24909 Eigenvalues --- 0.25037 0.25129 0.26929 0.27052 0.27657 Eigenvalues --- 0.28201 0.30423 0.33179 0.33493 0.33517 Eigenvalues --- 0.33654 0.33768 0.33882 0.33969 0.34037 Eigenvalues --- 0.34081 0.34168 0.34382 0.34717 0.35971 Eigenvalues --- 0.36910 0.37259 0.37710 0.38874 0.40534 Eigenvalues --- 0.41532 0.44181 0.45192 0.46820 0.47863 Eigenvalues --- 0.48436 0.49615 0.50080 0.51934 0.61810 Eigenvalues --- 0.66223 0.70577 0.73000 0.84295 1.02734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.31220123D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32420 1.06871 -1.86389 0.22596 0.24502 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321187 RMS(Int)= 0.00003048 Iteration 2 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87234 0.00001 0.00008 -0.00008 -0.00000 2.87233 R2 2.64593 0.00002 -0.00010 0.00004 -0.00006 2.64587 R3 2.71450 0.00001 0.00028 -0.00006 0.00022 2.71472 R4 2.04445 0.00000 -0.00008 -0.00000 -0.00009 2.04437 R5 2.05410 0.00000 0.00002 -0.00001 0.00001 2.05412 R6 2.04717 0.00000 -0.00006 -0.00000 -0.00006 2.04711 R7 2.04272 -0.00000 0.00004 0.00002 0.00007 2.04279 R8 1.78997 0.00000 -0.00010 0.00000 -0.00009 1.78987 R9 2.71040 -0.00003 0.00017 -0.00011 0.00006 2.71046 R10 2.64799 0.00003 -0.00017 0.00012 -0.00004 2.64795 R11 2.26400 0.00001 0.00004 -0.00004 0.00000 2.26400 R12 2.68008 -0.00001 -0.00004 0.00003 -0.00001 2.68007 R13 2.60531 0.00010 -0.00022 0.00018 -0.00005 2.60526 R14 2.43663 -0.00000 0.00007 -0.00004 0.00002 2.43666 R15 2.02319 0.00000 -0.00000 0.00000 0.00000 2.02319 R16 2.57141 0.00003 -0.00007 0.00004 -0.00003 2.57138 R17 2.53021 -0.00002 0.00004 -0.00005 -0.00001 2.53020 R18 2.56039 -0.00005 0.00006 -0.00003 0.00003 2.56042 R19 2.44738 0.00004 -0.00008 0.00007 -0.00001 2.44737 R20 2.56827 -0.00003 0.00013 -0.00007 0.00006 2.56833 R21 2.58885 -0.00001 -0.00012 0.00006 -0.00006 2.58879 R22 1.88468 0.00001 0.00001 -0.00000 0.00001 1.88469 R23 2.42660 0.00001 -0.00002 0.00002 -0.00000 2.42659 R24 2.50665 -0.00005 -0.00005 0.00001 -0.00004 2.50661 R25 2.03592 0.00001 -0.00002 0.00002 0.00000 2.03593 R26 2.74175 -0.00000 0.00000 -0.00001 -0.00001 2.74174 R27 2.73584 -0.00002 0.00007 -0.00004 0.00002 2.73586 R28 2.04931 0.00000 0.00001 0.00002 0.00003 2.04934 R29 2.03339 0.00000 -0.00000 -0.00001 -0.00001 2.03338 R30 2.05088 0.00000 -0.00004 0.00001 -0.00002 2.05086 R31 2.04959 -0.00000 -0.00002 0.00001 -0.00001 2.04958 R32 2.05045 0.00001 -0.00003 0.00002 -0.00000 2.05045 R33 2.04247 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A1 1.95408 -0.00001 0.00030 -0.00008 0.00022 1.95429 A2 1.94422 0.00001 -0.00006 -0.00013 -0.00019 1.94403 A3 1.92535 -0.00000 -0.00014 0.00002 -0.00012 1.92523 A4 1.87947 0.00001 0.00044 0.00010 0.00054 1.88001 A5 1.91495 -0.00000 -0.00039 0.00003 -0.00035 1.91460 A6 1.84192 -0.00000 -0.00017 0.00007 -0.00011 1.84181 A7 1.91304 0.00000 0.00010 -0.00004 0.00006 1.91310 A8 1.93022 0.00000 -0.00007 -0.00003 -0.00010 1.93012 A9 1.92675 -0.00000 0.00017 -0.00003 0.00014 1.92688 A10 1.88745 -0.00000 -0.00010 0.00003 -0.00007 1.88739 A11 1.90440 0.00000 0.00017 0.00004 0.00021 1.90461 A12 1.90135 0.00000 -0.00027 0.00003 -0.00024 1.90111 A13 1.91397 0.00001 0.00058 0.00003 0.00062 1.91459 A14 1.92111 -0.00000 -0.00002 0.00003 0.00001 1.92112 A15 2.26221 0.00001 -0.00006 0.00001 -0.00005 2.26217 A16 2.09986 -0.00001 0.00008 -0.00004 0.00004 2.09990 A17 2.38348 0.00001 -0.00006 0.00006 -0.00001 2.38347 A18 2.07816 -0.00000 0.00003 -0.00004 -0.00001 2.07815 A19 1.82155 -0.00001 0.00003 -0.00002 0.00001 1.82156 A20 1.93894 -0.00000 -0.00015 0.00012 -0.00002 1.93892 A21 2.23839 -0.00001 0.00014 -0.00010 0.00003 2.23843 A22 2.10585 0.00001 0.00001 -0.00002 -0.00001 2.10584 A23 1.85640 0.00003 0.00018 -0.00017 0.00001 1.85641 A24 2.11169 0.00003 0.00002 -0.00012 -0.00010 2.11159 A25 2.22281 -0.00001 0.00011 -0.00005 0.00006 2.22287 A26 1.94180 -0.00002 -0.00023 0.00022 -0.00001 1.94179 A27 1.86579 -0.00000 0.00016 -0.00015 0.00001 1.86580 A28 2.22316 -0.00001 0.00001 -0.00001 0.00000 2.22316 A29 2.19413 0.00001 -0.00018 0.00017 -0.00001 2.19411 A30 1.98448 -0.00001 -0.00003 0.00005 0.00001 1.98450 A31 2.15143 0.00002 0.00004 -0.00006 -0.00002 2.15142 A32 2.16841 0.00005 -0.00009 0.00010 0.00001 2.16842 A33 1.96332 -0.00007 0.00005 -0.00004 0.00001 1.96332 A34 2.20794 0.00000 -0.00003 0.00003 -0.00000 2.20794 A35 2.03369 0.00002 -0.00002 0.00007 0.00005 2.03374 A36 2.04153 -0.00002 0.00005 -0.00010 -0.00005 2.04148 A37 2.03760 -0.00002 -0.00013 0.00001 -0.00012 2.03748 A38 2.15541 -0.00002 0.00011 -0.00003 0.00008 2.15549 A39 2.11866 0.00001 -0.00012 0.00003 -0.00010 2.11856 A40 2.00912 0.00001 0.00001 0.00001 0.00002 2.00914 A41 2.13264 -0.00000 0.00009 0.00001 0.00010 2.13274 A42 2.11609 0.00002 -0.00011 0.00006 -0.00004 2.11605 A43 2.03343 -0.00001 0.00007 -0.00008 -0.00002 2.03342 A44 1.91290 -0.00000 0.00013 0.00004 0.00017 1.91307 A45 1.91079 -0.00000 -0.00002 -0.00004 -0.00005 1.91073 A46 1.92320 0.00000 -0.00019 0.00001 -0.00017 1.92302 A47 1.91186 0.00000 -0.00003 0.00002 -0.00001 1.91185 A48 1.89589 -0.00000 0.00004 -0.00003 0.00001 1.89589 A49 1.90911 0.00000 0.00007 0.00000 0.00007 1.90918 A50 1.92585 -0.00001 -0.00017 0.00007 -0.00009 1.92576 A51 1.92910 0.00001 -0.00002 0.00008 0.00006 1.92916 A52 1.92418 0.00000 0.00004 -0.00007 -0.00003 1.92415 A53 1.89292 -0.00000 0.00005 -0.00003 0.00002 1.89294 A54 1.89578 -0.00000 0.00001 -0.00004 -0.00002 1.89576 A55 1.89520 -0.00000 0.00009 -0.00001 0.00007 1.89527 D1 1.08399 -0.00001 0.00039 -0.00037 0.00003 1.08402 D2 -3.11975 -0.00001 0.00029 -0.00036 -0.00008 -3.11983 D3 -1.01423 -0.00001 0.00001 -0.00037 -0.00036 -1.01459 D4 -3.09345 0.00000 0.00112 -0.00038 0.00074 -3.09271 D5 -1.01401 0.00000 0.00101 -0.00038 0.00063 -1.01337 D6 1.09152 0.00000 0.00074 -0.00039 0.00035 1.09187 D7 -1.05392 0.00001 0.00078 -0.00037 0.00041 -1.05350 D8 1.02552 0.00001 0.00068 -0.00037 0.00031 1.02583 D9 3.13105 0.00001 0.00040 -0.00038 0.00003 3.13107 D10 -0.73875 0.00002 0.02207 0.00009 0.02216 -0.71659 D11 -2.88169 0.00000 0.02165 0.00023 0.02189 -2.85980 D12 1.40506 0.00000 0.02182 0.00009 0.02191 1.42697 D13 -0.76628 0.00001 -0.00067 -0.00018 -0.00084 -0.76712 D14 2.51256 0.00001 0.00042 -0.00075 -0.00033 2.51223 D15 1.38271 0.00001 -0.00004 -0.00029 -0.00033 1.38238 D16 -1.62164 0.00001 0.00104 -0.00086 0.00018 -1.62146 D17 -2.85596 0.00001 -0.00036 -0.00017 -0.00053 -2.85649 D18 0.42288 0.00001 0.00072 -0.00075 -0.00002 0.42286 D19 -3.13478 -0.00000 0.00068 -0.00025 0.00043 -3.13434 D20 0.00465 -0.00000 -0.00005 -0.00004 -0.00008 0.00457 D21 0.00563 -0.00000 0.00065 -0.00023 0.00042 0.00605 D22 -3.13812 -0.00000 -0.00008 -0.00002 -0.00010 -3.13822 D23 -0.00053 -0.00000 -0.00020 0.00017 -0.00003 -0.00056 D24 3.13299 -0.00001 0.00059 -0.00049 0.00010 3.13309 D25 -3.14107 -0.00000 -0.00017 0.00015 -0.00002 -3.14109 D26 -0.00755 -0.00001 0.00062 -0.00050 0.00012 -0.00743 D27 -3.14065 -0.00000 -0.00046 0.00007 -0.00039 -3.14104 D28 -0.00132 0.00000 -0.00066 0.00018 -0.00048 -0.00180 D29 0.00290 -0.00000 0.00020 -0.00013 0.00008 0.00297 D30 -3.14096 0.00000 -0.00000 -0.00001 -0.00001 -3.14097 D31 3.12730 0.00000 0.00026 0.00000 0.00026 3.12756 D32 0.00058 0.00000 0.00032 -0.00008 0.00024 0.00082 D33 -0.01583 0.00000 -0.00026 0.00016 -0.00010 -0.01593 D34 3.14064 0.00000 -0.00020 0.00007 -0.00013 3.14051 D35 0.01103 0.00000 -0.00006 0.00004 -0.00002 0.01101 D36 -3.12850 -0.00000 0.00013 -0.00006 0.00007 -3.12843 D37 -3.04650 -0.00000 0.00079 -0.00042 0.00038 -3.04612 D38 -0.02186 -0.00000 -0.00011 0.00006 -0.00005 -0.02191 D39 3.03915 0.00000 -0.00074 0.00037 -0.00037 3.03878 D40 -0.11700 0.00000 -0.00080 0.00045 -0.00035 -0.11735 D41 0.02374 -0.00000 0.00024 -0.00014 0.00010 0.02384 D42 -3.13241 -0.00000 0.00018 -0.00005 0.00013 -3.13229 D43 -0.01022 0.00001 -0.00032 0.00008 -0.00024 -0.01045 D44 -3.13428 0.00001 -0.00025 -0.00002 -0.00027 -3.13455 D45 0.01433 -0.00001 0.00005 0.00005 0.00010 0.01443 D46 -3.13478 0.00003 -0.00037 0.00036 -0.00001 -3.13479 D47 -0.00996 0.00001 0.00021 -0.00019 0.00002 -0.00994 D48 3.13973 0.00002 -0.00058 0.00047 -0.00011 3.13962 D49 3.13835 -0.00002 0.00059 -0.00047 0.00012 3.13848 D50 0.00487 -0.00001 -0.00020 0.00019 -0.00001 0.00485 D51 0.12564 0.00000 0.00073 0.00126 0.00198 0.12762 D52 -3.02276 0.00004 0.00034 0.00154 0.00188 -3.02088 D53 -3.11234 0.00001 -0.00015 0.00038 0.00023 -3.11211 D54 0.03034 0.00002 0.00004 0.00037 0.00041 0.03075 D55 -0.00162 0.00001 0.00034 0.00027 0.00061 -0.00101 D56 -3.09294 0.00001 -0.00100 0.00057 -0.00043 -3.09336 D57 3.13894 -0.00000 0.00016 0.00027 0.00044 3.13938 D58 0.04763 -0.00000 -0.00118 0.00058 -0.00060 0.04703 D59 2.22491 -0.00000 -0.00506 0.00041 -0.00465 2.22026 D60 0.12753 -0.00000 -0.00509 0.00039 -0.00470 0.12282 D61 -1.97286 -0.00001 -0.00505 0.00041 -0.00464 -1.97751 D62 -0.96472 0.00000 -0.00378 0.00013 -0.00366 -0.96838 D63 -3.06210 -0.00000 -0.00382 0.00011 -0.00371 -3.06581 D64 1.12069 -0.00000 -0.00377 0.00012 -0.00365 1.11704 D65 -2.14068 -0.00001 0.00047 -0.00130 -0.00083 -2.14151 D66 2.04883 -0.00001 0.00053 -0.00136 -0.00083 2.04800 D67 -0.04660 -0.00001 0.00041 -0.00135 -0.00094 -0.04754 D68 1.04846 -0.00001 -0.00080 -0.00102 -0.00182 1.04664 D69 -1.04522 -0.00001 -0.00074 -0.00107 -0.00181 -1.04703 D70 -3.14065 -0.00001 -0.00086 -0.00106 -0.00192 3.14061 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.023102 0.001800 NO RMS Displacement 0.003210 0.001200 NO Predicted change in Energy=-3.867489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.878309 -4.678425 0.772828 2 6 0 7.253522 -5.928454 1.551905 3 8 0 6.282604 -4.986264 -0.456295 4 6 0 4.492113 -0.790550 2.481345 5 6 0 4.789001 -2.177815 2.270147 6 6 0 4.207614 -3.421278 2.626767 7 7 0 4.900774 -4.406493 2.166882 8 7 0 5.958942 -3.857512 1.510795 9 6 0 5.907747 -2.519903 1.540734 10 7 0 6.806401 -1.681071 0.971014 11 6 0 6.534900 -0.427510 1.150284 12 7 0 5.459790 0.008633 1.858151 13 1 0 7.751675 -4.061026 0.610306 14 1 0 7.986066 -6.502343 0.990136 15 1 0 7.691863 -5.664907 2.506843 16 1 0 6.379972 -6.541425 1.724327 17 1 0 6.737488 -5.713279 -0.858342 18 7 0 7.293701 0.603088 0.661622 19 1 0 3.319603 -3.598267 3.198041 20 1 0 5.341409 0.995644 1.938614 21 8 0 3.584994 -0.285978 3.079579 22 6 0 8.251658 0.288686 -0.133601 23 7 0 9.088218 1.174350 -0.658205 24 1 0 8.428048 -0.734050 -0.422760 25 6 0 8.989150 2.593762 -0.374528 26 6 0 10.115232 0.773090 -1.596410 27 1 0 9.948807 2.964154 -0.031124 28 1 0 8.247005 2.756406 0.387435 29 1 0 8.709139 3.136247 -1.271806 30 1 0 11.094311 1.061766 -1.229799 31 1 0 9.956124 1.245824 -2.560020 32 1 0 10.099820 -0.299101 -1.731865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519974 0.000000 3 O 1.400133 2.421419 0.000000 4 C 4.871193 5.906547 5.425827 0.000000 5 C 3.586115 4.545000 4.189477 1.434312 0.000000 6 C 3.485702 4.088865 4.032373 2.650059 1.418234 7 N 2.434744 2.868795 3.021034 3.652524 2.233867 8 N 1.436569 2.442628 2.290913 3.535506 2.183291 9 C 2.488149 3.664623 3.195556 2.424753 1.378644 10 N 3.004759 4.310176 3.638115 2.903455 2.450388 11 C 4.281434 5.562203 4.840143 2.465055 2.714005 12 N 5.015838 6.209691 5.566209 1.401236 2.323845 13 H 1.081833 2.149897 2.037614 4.982122 3.883168 14 H 2.145000 1.086993 2.700452 6.859736 5.528218 15 H 2.154489 1.083286 3.350635 5.830815 4.543395 16 H 2.150456 1.080996 2.680134 6.099971 4.676558 17 H 1.936871 2.474243 0.947160 6.358339 5.107206 18 N 5.298990 6.592061 5.789034 3.619739 4.073610 19 H 4.439909 4.859553 4.905108 3.125974 2.244505 20 H 5.993010 7.193668 6.511886 2.050939 3.238196 21 O 5.954881 6.901407 6.470873 1.198058 2.384085 22 C 5.232580 6.518439 5.639717 4.704983 4.883813 23 N 6.417673 7.661627 6.772400 5.902693 6.188338 24 H 4.403318 5.679846 4.762917 4.891687 4.751723 25 C 7.658771 8.907959 8.049154 6.311333 6.885021 26 C 6.768307 7.938008 7.011352 7.119868 7.212964 27 H 8.275464 9.425976 8.765327 7.084194 7.639325 28 H 7.569582 8.818719 8.032415 5.573560 6.312602 29 H 8.282606 9.605258 8.516356 6.876713 7.493476 30 H 7.398309 8.447054 7.767207 7.796965 7.905785 31 H 7.461739 8.699555 7.533879 7.708281 7.858180 32 H 5.985824 7.111553 6.178002 7.031289 6.910171 6 7 8 9 10 6 C 0.000000 7 N 1.289424 0.000000 8 N 2.121990 1.360717 0.000000 9 C 2.209614 2.228291 1.338923 0.000000 10 N 3.538860 3.534040 2.397175 1.354916 0.000000 11 C 4.069263 4.419971 3.496657 2.218981 1.295092 12 N 3.731354 4.461070 3.913679 2.587453 2.335695 13 H 4.127440 3.266484 2.016480 2.576980 2.586086 14 H 5.142783 3.911054 3.372751 4.525748 4.963531 15 H 4.145871 3.080480 2.694773 3.742658 4.360477 16 H 3.907538 2.634733 2.725115 4.053313 4.936838 17 H 4.878475 3.772690 3.108507 4.079422 4.428318 18 N 5.438864 5.752200 4.732825 3.527999 2.355964 19 H 1.070628 2.053441 3.143265 3.256997 4.559940 20 H 4.611750 5.424882 4.910957 3.583032 3.201132 21 O 3.228436 4.420739 4.566461 3.571224 4.095093 22 C 6.143106 6.210101 5.015132 4.023119 2.681210 23 N 7.465328 7.527391 6.310037 5.347732 4.001809 24 H 5.859426 5.712683 4.426188 3.660123 2.338631 25 C 8.249337 8.495714 7.372622 6.269996 4.984885 26 C 8.386173 8.257180 6.954995 6.195838 4.854167 27 H 8.988849 9.200016 8.051811 6.991121 5.697114 28 H 7.713304 8.103753 7.088095 5.885717 4.701820 29 H 8.857976 9.122563 8.013684 6.910153 5.644219 30 H 9.077300 8.933040 7.621166 6.885103 5.545530 31 H 9.040463 8.935819 7.654609 6.883766 5.563782 32 H 7.966414 7.687716 6.350119 5.763275 4.479063 11 12 13 14 15 11 C 0.000000 12 N 1.359102 0.000000 13 H 3.869697 4.834457 0.000000 14 H 6.247810 7.037637 2.481782 0.000000 15 H 5.532552 6.131232 2.484525 1.757343 0.000000 16 H 6.142758 6.615731 3.045488 1.766381 1.761157 17 H 5.658178 6.461588 2.432168 2.366102 3.498234 18 N 1.369928 2.268984 4.686825 7.146639 6.546078 19 H 4.958341 4.402889 5.153037 5.923207 4.885224 20 H 2.017734 0.997336 5.757056 8.007099 7.085933 21 O 3.527627 2.256887 6.140808 7.898000 6.791706 22 C 2.260212 3.440935 4.441101 6.888498 6.536863 23 N 3.515114 4.566885 5.550191 7.928643 7.664383 24 H 2.480412 3.816372 3.548728 5.955236 5.782550 25 C 4.180489 4.911633 6.840135 9.252439 8.842560 26 C 4.669534 5.847352 5.815898 8.009713 8.009819 27 H 4.955186 5.696994 7.388637 9.721620 9.273389 28 H 3.694668 4.181128 6.839035 9.282014 8.701642 29 H 4.826407 5.489706 7.500655 9.926814 9.631892 30 H 5.354528 6.510941 6.387659 8.473786 8.413517 31 H 5.317065 6.424010 6.563018 8.747504 8.863305 32 H 4.586058 5.874759 5.015139 7.096299 7.249605 16 17 18 19 20 16 H 0.000000 17 H 2.735658 0.000000 18 N 7.280681 6.520442 0.000000 19 H 4.494426 5.710469 6.314924 0.000000 20 H 7.611303 7.401462 2.365640 5.174735 0.000000 21 O 6.984213 7.409523 4.515690 3.325016 2.455473 22 C 7.321580 6.232299 1.284098 7.108686 3.641896 23 N 8.517291 7.280482 2.299690 8.421724 4.562234 24 H 6.521519 5.276405 2.061690 6.885504 4.253853 25 C 9.729577 8.620383 2.812639 9.124048 4.605499 26 C 8.858984 7.350299 3.617823 9.395536 5.944351 27 H 10.304088 9.289494 3.619961 9.871131 5.383587 28 H 9.577200 8.692881 2.370811 8.518256 3.734826 29 H 10.395152 9.075929 3.486905 9.714954 5.121580 30 H 9.421272 8.063568 4.269952 10.088001 6.568035 31 H 9.580488 7.853944 4.228544 10.033141 6.449488 32 H 8.046686 6.432857 3.796976 9.008874 6.147459 21 22 23 24 25 21 O 0.000000 22 C 5.694955 0.000000 23 N 6.810951 1.326440 0.000000 24 H 5.993523 1.077366 2.033039 0.000000 25 C 7.030552 2.432142 1.450868 3.375129 0.000000 26 C 8.101265 2.418133 1.447755 2.548630 2.464934 27 H 7.793455 3.170006 2.082604 4.017810 1.084462 28 H 6.183695 2.522130 2.074585 3.587823 1.076021 29 H 7.543410 3.100549 2.090275 3.972291 1.085266 30 H 8.762247 3.143243 2.088971 3.314396 2.740475 31 H 8.645391 3.115900 2.091715 3.289802 2.743785 32 H 8.098957 2.513095 2.084980 2.167431 3.382988 26 27 28 29 30 26 C 0.000000 27 H 2.697883 0.000000 28 H 3.370378 1.764789 0.000000 29 H 2.768930 1.762295 1.763782 0.000000 30 H 1.084589 2.523505 3.687058 3.161373 0.000000 31 H 1.085052 3.057454 3.726988 2.605412 1.760351 32 H 1.080824 3.682954 4.154573 3.734604 1.758705 31 32 31 H 0.000000 32 H 1.758773 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255503 -2.048640 -0.066927 2 6 0 3.340795 -2.637046 -0.953629 3 8 0 2.398509 -2.444098 1.268563 4 6 0 0.803133 2.599249 0.060660 5 6 0 1.718779 1.496073 0.017667 6 6 0 3.126557 1.324963 0.033994 7 7 0 3.442999 0.076530 -0.028403 8 7 0 2.271983 -0.612589 -0.101783 9 6 0 1.219105 0.213367 -0.057508 10 7 0 -0.082325 -0.161283 -0.098953 11 6 0 -0.911885 0.831985 -0.048842 12 7 0 -0.516780 2.130518 0.020903 13 1 0 1.277599 -2.335939 -0.429593 14 1 0 3.270920 -3.721755 -0.944790 15 1 0 3.221744 -2.299741 -1.976155 16 1 0 4.318380 -2.342196 -0.598743 17 1 0 2.639275 -3.359361 1.306462 18 7 0 -2.275240 0.699388 -0.068402 19 1 0 3.885305 2.078447 0.086991 20 1 0 -1.235778 2.820919 0.053569 21 8 0 1.025788 3.774802 0.122649 22 6 0 -2.740642 -0.495165 0.004763 23 7 0 -4.035480 -0.780154 -0.035457 24 1 0 -2.088010 -1.346361 0.106024 25 6 0 -5.049848 0.248916 -0.166191 26 6 0 -4.509858 -2.140176 0.110484 27 1 0 -5.705735 0.010124 -0.996160 28 1 0 -4.576481 1.198847 -0.343319 29 1 0 -5.644245 0.306007 0.740029 30 1 0 -5.101258 -2.427719 -0.752012 31 1 0 -5.127578 -2.234647 0.997521 32 1 0 -3.674446 -2.820286 0.198325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862752 0.2598770 0.1864730 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2365782831 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000007 -0.000017 -0.000056 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261054784 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015530 0.000022238 0.000031736 2 6 0.000011258 -0.000019037 -0.000003318 3 8 0.000013057 0.000004175 -0.000026538 4 6 -0.000008655 -0.000084492 0.000001721 5 6 -0.000148320 0.000078681 0.000058490 6 6 0.000027398 -0.000019318 0.000018621 7 7 -0.000030734 0.000027666 0.000004805 8 7 0.000037642 0.000005165 -0.000019779 9 6 0.000147939 -0.000033724 -0.000101454 10 7 -0.000050309 -0.000070539 -0.000005089 11 6 0.000025934 -0.000002085 0.000107138 12 7 0.000041189 0.000031478 -0.000025733 13 1 -0.000001038 -0.000002140 -0.000007361 14 1 0.000000931 0.000000646 -0.000000293 15 1 -0.000000277 0.000000141 0.000002941 16 1 0.000001661 0.000002625 -0.000001419 17 1 -0.000006119 -0.000004925 0.000005472 18 7 -0.000051438 0.000053297 0.000000298 19 1 -0.000008324 0.000014885 0.000001131 20 1 0.000001039 0.000003261 -0.000026242 21 8 -0.000004307 0.000017235 0.000006378 22 6 0.000034019 0.000000930 -0.000024953 23 7 -0.000008963 -0.000037731 0.000000717 24 1 0.000001363 -0.000003291 -0.000011845 25 6 -0.000002396 -0.000014505 0.000009272 26 6 -0.000024399 0.000013593 0.000020583 27 1 0.000005220 0.000003972 -0.000000926 28 1 -0.000002096 0.000003873 0.000002428 29 1 0.000003837 0.000005111 -0.000004451 30 1 0.000002114 0.000006332 -0.000003205 31 1 -0.000000055 -0.000000995 -0.000010039 32 1 0.000008358 -0.000002522 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148320 RMS 0.000034712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133894 RMS 0.000017715 Search for a local minimum. Step number 40 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -5.33D-07 DEPred=-3.87D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.98D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 ITU= 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00163 0.00227 0.00262 0.00444 Eigenvalues --- 0.00669 0.00905 0.01232 0.01369 0.01488 Eigenvalues --- 0.01737 0.01994 0.02117 0.02215 0.02632 Eigenvalues --- 0.03531 0.04235 0.05247 0.05400 0.05517 Eigenvalues --- 0.05588 0.05641 0.06361 0.06485 0.07434 Eigenvalues --- 0.07461 0.07567 0.07658 0.08541 0.10025 Eigenvalues --- 0.15627 0.15862 0.15881 0.15970 0.16004 Eigenvalues --- 0.16014 0.16042 0.16061 0.16107 0.16276 Eigenvalues --- 0.16517 0.16659 0.17798 0.18240 0.20436 Eigenvalues --- 0.22578 0.23841 0.24290 0.24565 0.24911 Eigenvalues --- 0.25023 0.25186 0.26850 0.27048 0.27520 Eigenvalues --- 0.28019 0.30615 0.33203 0.33495 0.33532 Eigenvalues --- 0.33663 0.33769 0.33885 0.33968 0.34033 Eigenvalues --- 0.34082 0.34170 0.34433 0.34724 0.35926 Eigenvalues --- 0.36883 0.37293 0.37712 0.38959 0.40639 Eigenvalues --- 0.41512 0.44228 0.45229 0.46831 0.47815 Eigenvalues --- 0.48488 0.49456 0.50045 0.51816 0.61827 Eigenvalues --- 0.67722 0.71341 0.72980 0.86514 1.02573 Eigenvalue 1 is 4.87D-05 Eigenvector: D10 D12 D11 D60 D61 1 0.56515 0.56263 0.56043 -0.07577 -0.07515 D59 D63 D64 D14 D62 1 -0.07403 -0.06393 -0.06331 -0.06309 -0.06219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.39503057D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77473 1.49914 -1.38138 0.10751 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321062 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87233 0.00002 -0.00004 0.00009 0.00004 2.87238 R2 2.64587 0.00002 -0.00011 0.00005 -0.00006 2.64581 R3 2.71472 -0.00000 0.00016 0.00009 0.00024 2.71496 R4 2.04437 -0.00000 -0.00008 -0.00001 -0.00009 2.04428 R5 2.05412 0.00000 0.00001 0.00001 0.00002 2.05413 R6 2.04711 0.00000 -0.00006 0.00001 -0.00005 2.04706 R7 2.04279 -0.00000 0.00009 -0.00003 0.00006 2.04284 R8 1.78987 -0.00000 -0.00009 -0.00001 -0.00010 1.78977 R9 2.71046 -0.00004 0.00012 -0.00009 0.00003 2.71049 R10 2.64795 0.00003 -0.00009 0.00004 -0.00005 2.64790 R11 2.26400 0.00001 -0.00000 0.00002 0.00001 2.26401 R12 2.68007 -0.00002 0.00003 -0.00007 -0.00004 2.68003 R13 2.60526 0.00013 -0.00019 0.00020 0.00001 2.60528 R14 2.43666 0.00000 0.00002 0.00001 0.00003 2.43669 R15 2.02319 0.00001 -0.00001 0.00002 0.00001 2.02320 R16 2.57138 0.00004 -0.00007 0.00006 -0.00001 2.57137 R17 2.53020 -0.00002 0.00004 -0.00007 -0.00003 2.53016 R18 2.56042 -0.00006 0.00007 -0.00007 -0.00000 2.56042 R19 2.44737 0.00004 -0.00004 0.00002 -0.00002 2.44735 R20 2.56833 -0.00004 0.00009 -0.00004 0.00005 2.56838 R21 2.58879 0.00001 -0.00010 0.00005 -0.00005 2.58874 R22 1.88469 0.00000 0.00001 -0.00001 0.00000 1.88469 R23 2.42659 0.00003 -0.00000 0.00001 0.00000 2.42660 R24 2.50661 -0.00003 0.00003 -0.00009 -0.00006 2.50655 R25 2.03593 0.00001 0.00001 -0.00002 -0.00001 2.03592 R26 2.74174 -0.00000 0.00003 -0.00004 -0.00002 2.74173 R27 2.73586 -0.00002 0.00008 -0.00008 -0.00000 2.73586 R28 2.04934 0.00001 0.00003 -0.00000 0.00002 2.04936 R29 2.03338 0.00000 -0.00000 -0.00001 -0.00001 2.03337 R30 2.05086 0.00001 -0.00004 0.00003 -0.00001 2.05084 R31 2.04958 0.00000 0.00000 -0.00002 -0.00001 2.04956 R32 2.05045 0.00001 -0.00003 0.00004 0.00001 2.05046 R33 2.04246 0.00000 -0.00001 0.00000 -0.00000 2.04246 A1 1.95429 -0.00001 0.00024 -0.00002 0.00022 1.95451 A2 1.94403 0.00001 -0.00032 0.00023 -0.00010 1.94394 A3 1.92523 -0.00000 -0.00001 -0.00014 -0.00015 1.92508 A4 1.88001 0.00000 0.00037 0.00020 0.00057 1.88058 A5 1.91460 -0.00000 -0.00021 -0.00020 -0.00041 1.91420 A6 1.84181 -0.00000 -0.00008 -0.00007 -0.00015 1.84166 A7 1.91310 -0.00000 0.00002 0.00009 0.00010 1.91321 A8 1.93012 0.00000 -0.00009 -0.00002 -0.00011 1.93001 A9 1.92688 -0.00000 0.00016 -0.00005 0.00011 1.92700 A10 1.88739 0.00000 -0.00005 -0.00002 -0.00008 1.88731 A11 1.90461 0.00000 0.00021 -0.00001 0.00020 1.90481 A12 1.90111 0.00000 -0.00025 0.00001 -0.00024 1.90087 A13 1.91459 -0.00000 0.00053 0.00009 0.00062 1.91521 A14 1.92112 -0.00001 0.00001 -0.00001 0.00000 1.92112 A15 2.26217 0.00002 -0.00008 0.00005 -0.00003 2.26213 A16 2.09990 -0.00001 0.00007 -0.00004 0.00003 2.09993 A17 2.38347 0.00001 0.00000 -0.00002 -0.00002 2.38345 A18 2.07815 0.00000 -0.00001 0.00002 0.00001 2.07816 A19 1.82156 -0.00001 0.00000 0.00001 0.00001 1.82157 A20 1.93892 -0.00000 0.00004 -0.00012 -0.00008 1.93884 A21 2.23843 -0.00002 0.00006 -0.00004 0.00002 2.23845 A22 2.10584 0.00002 -0.00010 0.00015 0.00005 2.10589 A23 1.85641 0.00004 -0.00011 0.00021 0.00010 1.85651 A24 2.11159 0.00003 -0.00021 0.00016 -0.00004 2.11155 A25 2.22287 -0.00001 0.00006 0.00006 0.00011 2.22298 A26 1.94179 -0.00002 0.00008 -0.00018 -0.00010 1.94169 A27 1.86580 -0.00000 -0.00002 0.00008 0.00006 1.86586 A28 2.22316 -0.00001 0.00002 -0.00004 -0.00002 2.22314 A29 2.19411 0.00001 -0.00000 -0.00003 -0.00004 2.19408 A30 1.98450 -0.00001 0.00000 0.00001 0.00001 1.98451 A31 2.15142 0.00002 -0.00002 0.00001 -0.00000 2.15142 A32 2.16842 0.00003 0.00002 -0.00005 -0.00003 2.16839 A33 1.96332 -0.00005 -0.00000 0.00003 0.00003 1.96336 A34 2.20794 0.00000 -0.00002 0.00001 -0.00000 2.20793 A35 2.03374 0.00001 0.00002 0.00001 0.00003 2.03377 A36 2.04148 -0.00002 0.00000 -0.00003 -0.00003 2.04145 A37 2.03748 0.00000 -0.00004 -0.00008 -0.00013 2.03735 A38 2.15549 -0.00002 0.00010 -0.00005 0.00005 2.15554 A39 2.11856 0.00002 -0.00013 0.00007 -0.00006 2.11850 A40 2.00914 0.00001 0.00003 -0.00002 0.00001 2.00914 A41 2.13274 -0.00001 0.00011 -0.00004 0.00007 2.13281 A42 2.11605 0.00002 -0.00005 0.00003 -0.00003 2.11602 A43 2.03342 -0.00001 0.00002 -0.00005 -0.00003 2.03339 A44 1.91307 -0.00000 0.00020 -0.00008 0.00012 1.91319 A45 1.91073 0.00001 -0.00003 -0.00000 -0.00004 1.91070 A46 1.92302 0.00000 -0.00020 0.00006 -0.00015 1.92288 A47 1.91185 -0.00000 -0.00003 0.00003 -0.00000 1.91184 A48 1.89589 -0.00000 0.00001 -0.00001 -0.00000 1.89589 A49 1.90918 -0.00000 0.00006 0.00001 0.00006 1.90924 A50 1.92576 -0.00000 0.00000 -0.00011 -0.00011 1.92565 A51 1.92916 0.00000 -0.00007 0.00014 0.00008 1.92923 A52 1.92415 0.00001 -0.00000 -0.00000 -0.00001 1.92414 A53 1.89294 -0.00000 0.00002 -0.00001 0.00001 1.89295 A54 1.89576 -0.00000 0.00001 -0.00003 -0.00003 1.89573 A55 1.89527 -0.00000 0.00004 0.00001 0.00006 1.89533 D1 1.08402 -0.00001 -0.00007 0.00017 0.00009 1.08411 D2 -3.11983 -0.00001 -0.00018 0.00018 -0.00000 -3.11983 D3 -1.01459 -0.00001 -0.00044 0.00015 -0.00029 -1.01488 D4 -3.09271 0.00000 0.00033 0.00057 0.00090 -3.09181 D5 -1.01337 0.00000 0.00022 0.00058 0.00081 -1.01257 D6 1.09187 0.00000 -0.00004 0.00055 0.00052 1.09238 D7 -1.05350 0.00000 0.00004 0.00053 0.00057 -1.05293 D8 1.02583 0.00001 -0.00008 0.00055 0.00047 1.02630 D9 3.13107 0.00000 -0.00034 0.00052 0.00018 3.13126 D10 -0.71659 0.00001 0.02166 0.00042 0.02207 -0.69452 D11 -2.85980 -0.00000 0.02166 0.00001 0.02167 -2.83813 D12 1.42697 0.00000 0.02166 0.00009 0.02175 1.44872 D13 -0.76712 0.00000 -0.00076 -0.00065 -0.00141 -0.76853 D14 2.51223 0.00000 -0.00006 -0.00106 -0.00112 2.51110 D15 1.38238 0.00000 -0.00043 -0.00039 -0.00082 1.38156 D16 -1.62146 0.00001 0.00028 -0.00081 -0.00053 -1.62199 D17 -2.85649 -0.00000 -0.00053 -0.00056 -0.00109 -2.85758 D18 0.42286 0.00000 0.00017 -0.00098 -0.00081 0.42205 D19 -3.13434 -0.00000 0.00051 -0.00014 0.00037 -3.13398 D20 0.00457 -0.00000 -0.00007 0.00004 -0.00003 0.00454 D21 0.00605 -0.00001 0.00058 -0.00027 0.00031 0.00637 D22 -3.13822 -0.00000 0.00001 -0.00009 -0.00008 -3.13830 D23 -0.00056 -0.00000 -0.00007 0.00003 -0.00004 -0.00061 D24 3.13309 -0.00001 0.00046 -0.00051 -0.00006 3.13303 D25 -3.14109 -0.00000 -0.00014 0.00014 0.00001 -3.14108 D26 -0.00743 -0.00001 0.00039 -0.00040 -0.00001 -0.00744 D27 -3.14104 -0.00000 -0.00037 0.00006 -0.00031 -3.14135 D28 -0.00180 0.00000 -0.00058 0.00025 -0.00033 -0.00213 D29 0.00297 -0.00001 0.00014 -0.00010 0.00005 0.00302 D30 -3.14097 0.00000 -0.00006 0.00009 0.00002 -3.14095 D31 3.12756 0.00000 0.00026 -0.00008 0.00019 3.12775 D32 0.00082 -0.00000 0.00025 -0.00011 0.00014 0.00097 D33 -0.01593 0.00000 -0.00014 0.00005 -0.00009 -0.01602 D34 3.14051 0.00000 -0.00015 0.00002 -0.00013 3.14038 D35 0.01101 0.00001 -0.00008 0.00010 0.00002 0.01103 D36 -3.12843 -0.00000 0.00011 -0.00007 0.00004 -3.12839 D37 -3.04612 -0.00000 0.00058 -0.00043 0.00015 -3.04597 D38 -0.02191 -0.00001 -0.00001 -0.00007 -0.00008 -0.02200 D39 3.03878 0.00000 -0.00056 0.00041 -0.00015 3.03862 D40 -0.11735 0.00000 -0.00055 0.00044 -0.00011 -0.11746 D41 0.02384 0.00000 0.00010 0.00000 0.00011 0.02395 D42 -3.13229 0.00000 0.00012 0.00003 0.00015 -3.13214 D43 -0.01045 0.00001 -0.00027 0.00009 -0.00018 -0.01063 D44 -3.13455 0.00001 -0.00028 0.00006 -0.00023 -3.13477 D45 0.01443 -0.00001 0.00012 -0.00002 0.00010 0.01452 D46 -3.13479 0.00003 -0.00027 0.00035 0.00008 -3.13471 D47 -0.00994 0.00001 0.00004 -0.00004 0.00001 -0.00994 D48 3.13962 0.00002 -0.00048 0.00050 0.00002 3.13964 D49 3.13848 -0.00003 0.00039 -0.00037 0.00002 3.13850 D50 0.00485 -0.00001 -0.00013 0.00017 0.00003 0.00489 D51 0.12762 -0.00000 0.00103 0.00064 0.00167 0.12929 D52 -3.02088 0.00003 0.00068 0.00098 0.00166 -3.01922 D53 -3.11211 0.00000 -0.00010 0.00025 0.00015 -3.11196 D54 0.03075 0.00001 0.00003 0.00025 0.00028 0.03103 D55 -0.00101 0.00001 0.00041 -0.00003 0.00038 -0.00064 D56 -3.09336 0.00001 -0.00144 0.00140 -0.00004 -3.09340 D57 3.13938 -0.00000 0.00028 -0.00003 0.00026 3.13964 D58 0.04703 -0.00000 -0.00157 0.00141 -0.00016 0.04687 D59 2.22026 0.00000 -0.00516 0.00147 -0.00370 2.21657 D60 0.12282 -0.00000 -0.00523 0.00148 -0.00375 0.11908 D61 -1.97751 -0.00000 -0.00515 0.00144 -0.00371 -1.98122 D62 -0.96838 0.00000 -0.00339 0.00010 -0.00330 -0.97167 D63 -3.06581 0.00000 -0.00346 0.00011 -0.00335 -3.06916 D64 1.11704 -0.00000 -0.00339 0.00007 -0.00331 1.11373 D65 -2.14151 -0.00001 0.00101 -0.00222 -0.00122 -2.14273 D66 2.04800 -0.00000 0.00102 -0.00223 -0.00121 2.04679 D67 -0.04754 -0.00001 0.00101 -0.00234 -0.00132 -0.04887 D68 1.04664 -0.00001 -0.00075 -0.00087 -0.00162 1.04502 D69 -1.04703 -0.00000 -0.00073 -0.00088 -0.00161 -1.04864 D70 3.14061 -0.00001 -0.00074 -0.00098 -0.00172 3.13889 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.023447 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-3.642187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.879047 -4.678095 0.772098 2 6 0 7.255124 -5.927523 1.551769 3 8 0 6.284073 -4.986616 -0.457172 4 6 0 4.491893 -0.790589 2.480662 5 6 0 4.789027 -2.177806 2.269393 6 6 0 4.207414 -3.421346 2.625286 7 7 0 4.900846 -4.406385 2.165384 8 7 0 5.959397 -3.857260 1.510049 9 6 0 5.908115 -2.519681 1.540389 10 7 0 6.806982 -1.680657 0.971294 11 6 0 6.535247 -0.427160 1.150586 12 7 0 5.459735 0.008774 1.858020 13 1 0 7.752042 -4.060314 0.609355 14 1 0 7.988487 -6.500968 0.990599 15 1 0 7.692843 -5.663128 2.506728 16 1 0 6.382069 -6.541193 1.724399 17 1 0 6.727048 -5.725687 -0.850306 18 7 0 7.294167 0.603543 0.662404 19 1 0 3.319108 -3.598518 3.196054 20 1 0 5.341208 0.995766 1.938515 21 8 0 3.584410 -0.286233 3.078542 22 6 0 8.251309 0.289328 -0.133876 23 7 0 9.088098 1.174899 -0.658188 24 1 0 8.426652 -0.733223 -0.424313 25 6 0 8.990653 2.594046 -0.372674 26 6 0 10.114124 0.773815 -1.597545 27 1 0 9.949988 2.962457 -0.026219 28 1 0 8.246765 2.756769 0.387560 29 1 0 8.713890 3.138181 -1.269951 30 1 0 11.093524 1.062543 -1.231855 31 1 0 9.954027 1.246634 -2.560954 32 1 0 10.098689 -0.298370 -1.733033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519996 0.000000 3 O 1.400101 2.421588 0.000000 4 C 4.871386 5.906469 5.426731 0.000000 5 C 3.586297 4.544996 4.190313 1.434327 0.000000 6 C 3.485879 4.089241 4.032880 2.650043 1.418212 7 N 2.434821 2.869322 3.021222 3.652482 2.233805 8 N 1.436697 2.442670 2.291465 3.535552 2.183331 9 C 2.488319 3.664416 3.196460 2.424780 1.378652 10 N 3.004914 4.309716 3.639136 2.903456 2.450380 11 C 4.281577 5.561759 4.841137 2.465052 2.713997 12 N 5.016017 6.209415 5.567186 1.401208 2.323835 13 H 1.081785 2.149777 2.037265 4.982115 3.883172 14 H 2.145102 1.087001 2.700802 6.859656 5.528253 15 H 2.154413 1.083259 3.350672 5.829957 4.542681 16 H 2.150581 1.081026 2.680591 6.100340 4.676959 17 H 1.937200 2.467704 0.947105 6.359753 5.106457 18 N 5.299062 6.591458 5.789958 3.619725 4.073579 19 H 4.440070 4.860058 4.905496 3.125967 2.244501 20 H 5.993178 7.193370 6.512849 2.050933 3.238201 21 O 5.955063 6.901400 6.471711 1.198065 2.384087 22 C 5.232512 6.517899 5.640046 4.704810 4.883630 23 N 6.417411 7.660815 6.772534 5.902595 6.188164 24 H 4.403237 5.679624 4.762675 4.891268 4.751336 25 C 7.658552 8.906889 8.049791 6.311587 6.885111 26 C 6.767884 7.937253 7.010870 7.119594 7.212623 27 H 8.273211 9.422530 8.764269 7.082415 7.637254 28 H 7.569394 8.817916 8.032791 5.573499 6.312470 29 H 8.284370 9.606096 8.519210 6.879506 7.496081 30 H 7.398147 8.446472 7.766806 7.797334 7.906029 31 H 7.461042 8.698683 7.533118 7.707340 7.857243 32 H 5.985296 7.110776 6.177278 7.030908 6.909718 6 7 8 9 10 6 C 0.000000 7 N 1.289442 0.000000 8 N 2.122079 1.360711 0.000000 9 C 2.209612 2.228197 1.338905 0.000000 10 N 3.538848 3.533950 2.397136 1.354915 0.000000 11 C 4.069238 4.419878 3.496628 2.218983 1.295083 12 N 3.731318 4.460994 3.913690 2.587474 2.335709 13 H 4.127548 3.266545 2.016447 2.576906 2.585905 14 H 5.143227 3.911639 3.372866 4.525579 4.963036 15 H 4.145824 3.080773 2.694321 3.741701 4.359173 16 H 3.908218 2.635506 2.725453 4.053523 4.936854 17 H 4.872195 3.764301 3.106699 4.082224 4.436990 18 N 5.438813 5.752071 4.732745 3.527964 2.355914 19 H 1.070633 2.053492 3.143357 3.257003 4.559936 20 H 4.611727 5.424816 4.910968 3.583051 3.201133 21 O 3.228391 4.420692 4.566505 3.571247 4.095105 22 C 6.142895 6.209824 5.014931 4.022966 2.681104 23 N 7.465102 7.527043 6.309726 5.347519 4.001612 24 H 5.859013 5.712264 4.425914 3.659852 2.338521 25 C 8.249368 8.495545 7.372415 6.269933 4.984751 26 C 8.385756 8.256657 6.954549 6.195503 4.853921 27 H 8.986689 9.197651 8.049439 6.988908 5.694912 28 H 7.713163 8.103494 7.087836 5.885510 4.701539 29 H 8.860508 9.124764 8.015724 6.912437 5.646297 30 H 9.077517 8.933066 7.621139 6.885212 5.545579 31 H 9.039396 8.934738 7.653749 6.882990 5.563245 32 H 7.965867 7.687068 6.349568 5.762849 4.478775 11 12 13 14 15 11 C 0.000000 12 N 1.359129 0.000000 13 H 3.869539 4.834390 0.000000 14 H 6.247291 7.037312 2.481541 0.000000 15 H 5.531231 6.130096 2.484460 1.757279 0.000000 16 H 6.142811 6.615937 3.045474 1.766538 1.761012 17 H 5.666987 6.467237 2.440223 2.362460 3.493759 18 N 1.369901 2.269007 4.686580 7.145899 6.544589 19 H 4.958327 4.402860 5.153172 5.923795 4.885422 20 H 2.017742 0.997337 5.756973 8.006726 7.084767 21 O 3.527650 2.256888 6.140825 7.897995 6.790964 22 C 2.260102 3.440820 4.440838 6.887789 6.535779 23 N 3.515010 4.566855 5.549699 7.927583 7.663031 24 H 2.480200 3.816046 3.548676 5.954902 5.782166 25 C 4.180552 4.911925 6.839520 9.251061 8.840599 26 C 4.669359 5.847184 5.815380 8.008701 8.008864 27 H 4.953264 5.695346 7.386083 9.717912 9.268832 28 H 3.694442 4.181061 6.838608 9.280951 8.700136 29 H 4.828782 5.492442 7.501684 9.927210 9.631660 30 H 5.354729 6.511324 6.387427 8.472737 8.412865 31 H 5.316500 6.423262 6.562263 8.746555 8.862233 32 H 4.585843 5.874512 5.014554 7.095305 7.248745 16 17 18 19 20 16 H 0.000000 17 H 2.722713 0.000000 18 N 7.280591 6.532156 0.000000 19 H 4.495202 5.701924 6.314887 0.000000 20 H 7.611504 7.407834 2.365660 5.174721 0.000000 21 O 6.984635 7.409432 4.515719 3.324970 2.455508 22 C 7.321424 6.246363 1.284099 7.108472 3.641778 23 N 8.516888 7.295858 2.299695 8.421516 4.562251 24 H 6.521487 5.291013 2.061654 6.885055 4.253507 25 C 9.729080 8.635392 2.812748 9.124148 4.605924 26 C 8.858492 7.367101 3.617805 9.395112 5.944216 27 H 10.301168 9.303241 3.618295 9.869042 5.382277 28 H 9.576864 8.705970 2.370520 8.518164 3.734817 29 H 10.396817 9.093503 3.489125 9.717612 5.124371 30 H 9.420937 8.080332 4.270130 10.088281 6.568474 31 H 9.579842 7.871021 4.228292 10.031989 6.448741 32 H 8.046113 6.450034 3.796960 9.008307 6.147249 21 22 23 24 25 21 O 0.000000 22 C 5.694808 0.000000 23 N 6.810920 1.326407 0.000000 24 H 5.993087 1.077362 2.033012 0.000000 25 C 7.030957 2.432155 1.450859 3.375127 0.000000 26 C 8.101027 2.418085 1.447753 2.548568 2.464900 27 H 7.791925 3.169025 2.082691 4.017098 1.084473 28 H 6.183753 2.521940 2.074546 3.587693 1.076013 29 H 7.546361 3.101711 2.090158 3.973081 1.085259 30 H 8.762734 3.143503 2.088888 3.314982 2.739664 31 H 8.644398 3.115509 2.091769 3.289064 2.744481 32 H 8.098594 2.513067 2.084971 2.167383 3.382955 26 27 28 29 30 26 C 0.000000 27 H 2.699288 0.000000 28 H 3.370426 1.764791 0.000000 29 H 2.767344 1.762295 1.763810 0.000000 30 H 1.084582 2.524065 3.687403 3.157907 0.000000 31 H 1.085056 3.060874 3.726793 2.604338 1.760354 32 H 1.080822 3.683519 4.154564 3.733897 1.758682 31 32 31 H 0.000000 32 H 1.758811 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255440 -2.048610 -0.067001 2 6 0 3.340026 -2.636767 -0.954770 3 8 0 2.398868 -2.444862 1.268175 4 6 0 0.802820 2.599394 0.060894 5 6 0 1.718526 1.496253 0.017788 6 6 0 3.126285 1.325207 0.034658 7 7 0 3.442718 0.076758 -0.027816 8 7 0 2.271786 -0.612428 -0.101806 9 6 0 1.218924 0.213531 -0.057735 10 7 0 -0.082485 -0.161137 -0.099597 11 6 0 -0.912090 0.832075 -0.049342 12 7 0 -0.517042 2.130630 0.020817 13 1 0 1.277350 -2.335806 -0.429103 14 1 0 3.269833 -3.721471 -0.946779 15 1 0 3.220382 -2.298671 -1.976936 16 1 0 4.317988 -2.342293 -0.600520 17 1 0 2.658293 -3.354978 1.305535 18 7 0 -2.275406 0.699388 -0.069163 19 1 0 3.884997 2.078704 0.088063 20 1 0 -1.236095 2.820972 0.053580 21 8 0 1.025456 3.774938 0.123245 22 6 0 -2.740625 -0.495144 0.005508 23 7 0 -4.035346 -0.780487 -0.034886 24 1 0 -2.087842 -1.346023 0.108408 25 6 0 -5.049943 0.248036 -0.168018 26 6 0 -4.509433 -2.140425 0.112754 27 1 0 -5.703139 0.009579 -1.000217 28 1 0 -4.576590 1.198388 -0.342869 29 1 0 -5.647147 0.303923 0.736421 30 1 0 -5.101380 -2.428805 -0.749079 31 1 0 -5.126537 -2.234168 1.000302 32 1 0 -3.673860 -2.820337 0.200581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862017 0.2598834 0.1864747 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2263442391 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000031 -0.000058 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261055244 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002361 0.000019473 0.000017340 2 6 0.000009489 -0.000006340 0.000003404 3 8 0.000011450 0.000006359 -0.000016085 4 6 -0.000014174 -0.000100271 0.000004037 5 6 -0.000164612 0.000100331 0.000053560 6 6 0.000063142 -0.000027076 0.000004596 7 7 -0.000039061 -0.000022482 0.000003838 8 7 -0.000002990 0.000017261 -0.000000376 9 6 0.000182262 -0.000029024 -0.000104070 10 7 -0.000050936 -0.000063269 -0.000002246 11 6 -0.000002183 -0.000001245 0.000111952 12 7 0.000060364 0.000040805 -0.000027999 13 1 -0.000007668 0.000003602 -0.000007942 14 1 -0.000005810 0.000006704 -0.000004636 15 1 -0.000001754 0.000000797 0.000004241 16 1 -0.000006485 -0.000002118 0.000002719 17 1 -0.000007025 -0.000006750 0.000010500 18 7 -0.000051799 0.000054432 0.000005540 19 1 -0.000005046 0.000012291 -0.000001880 20 1 -0.000000613 0.000001171 -0.000023063 21 8 -0.000000301 0.000017059 0.000004676 22 6 0.000024330 -0.000014225 -0.000025216 23 7 0.000007944 -0.000020622 -0.000017006 24 1 0.000006539 -0.000005188 -0.000013266 25 6 -0.000004544 -0.000018333 0.000004307 26 6 -0.000018248 0.000011947 0.000029132 27 1 0.000006157 0.000007757 -0.000001864 28 1 -0.000002701 0.000007966 0.000005541 29 1 0.000001815 0.000006403 -0.000002729 30 1 0.000007561 0.000003720 -0.000005450 31 1 0.000000144 0.000001028 -0.000007570 32 1 0.000007115 -0.000002164 -0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182262 RMS 0.000038275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126351 RMS 0.000017893 Search for a local minimum. Step number 41 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -4.60D-07 DEPred=-3.64D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.92D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 ITU= 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- -0.11609 0.00000 0.00146 0.00235 0.00395 Eigenvalues --- 0.00575 0.00891 0.01218 0.01306 0.01373 Eigenvalues --- 0.01719 0.01772 0.02073 0.02107 0.02409 Eigenvalues --- 0.02637 0.03562 0.04336 0.05330 0.05455 Eigenvalues --- 0.05525 0.05639 0.06185 0.06347 0.07157 Eigenvalues --- 0.07431 0.07481 0.07614 0.08532 0.08695 Eigenvalues --- 0.09639 0.15637 0.15834 0.15870 0.15970 Eigenvalues --- 0.16004 0.16010 0.16033 0.16071 0.16184 Eigenvalues --- 0.16459 0.16511 0.17123 0.18046 0.18232 Eigenvalues --- 0.20942 0.22391 0.23891 0.24416 0.24689 Eigenvalues --- 0.24872 0.25099 0.25547 0.26139 0.26925 Eigenvalues --- 0.27467 0.28075 0.33277 0.33467 0.33523 Eigenvalues --- 0.33543 0.33685 0.33875 0.33969 0.34018 Eigenvalues --- 0.34083 0.34153 0.34461 0.34701 0.35646 Eigenvalues --- 0.36628 0.37229 0.37652 0.38021 0.40474 Eigenvalues --- 0.41417 0.43107 0.43509 0.46744 0.47621 Eigenvalues --- 0.48323 0.49007 0.50002 0.51679 0.58209 Eigenvalues --- 0.65905 0.68701 0.71019 0.87137 1.01692 Eigenvalue 2 is 1.50D-06 Eigenvector: D10 D12 D11 D60 D61 1 -0.56091 -0.55073 -0.54882 0.10267 0.10178 D59 D63 D64 D62 D70 1 0.10156 0.09235 0.09146 0.09124 0.05464 Use linear search instead of GDIIS. RFO step: Lambda=-1.16092064D-01 EMin=-1.16092054D-01 I= 1 Eig= -1.16D-01 Dot1= -2.13D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.13D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.88D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.24035115 RMS(Int)= 0.00891912 Iteration 2 RMS(Cart)= 0.01808393 RMS(Int)= 0.00085826 Iteration 3 RMS(Cart)= 0.00012797 RMS(Int)= 0.00085603 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00085603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 0.00000 0.00000 -0.05334 -0.05334 2.81903 R2 2.64581 0.00000 0.00000 -0.04774 -0.04774 2.59807 R3 2.71496 -0.00002 0.00000 -0.07478 -0.07478 2.64018 R4 2.04428 -0.00000 0.00000 -0.00582 -0.00582 2.03845 R5 2.05413 -0.00001 0.00000 -0.02025 -0.02025 2.03388 R6 2.04706 0.00000 0.00000 0.00315 0.00315 2.05022 R7 2.04284 0.00001 0.00000 0.03882 0.03882 2.08166 R8 1.78977 -0.00000 0.00000 0.00133 0.00133 1.79110 R9 2.71049 -0.00005 0.00000 -0.01943 -0.01956 2.69093 R10 2.64790 0.00004 0.00000 0.03237 0.03235 2.68025 R11 2.26401 0.00001 0.00000 -0.02368 -0.02368 2.24033 R12 2.68003 -0.00000 0.00000 0.05020 0.04907 2.72910 R13 2.60528 0.00013 0.00000 -0.03151 -0.03219 2.57308 R14 2.43669 -0.00001 0.00000 -0.02195 -0.02216 2.41453 R15 2.02320 0.00000 0.00000 -0.01434 -0.01434 2.00886 R16 2.57137 0.00003 0.00000 -0.03324 -0.03211 2.53926 R17 2.53016 -0.00002 0.00000 0.01485 0.01573 2.54590 R18 2.56042 -0.00006 0.00000 0.01597 0.01600 2.57641 R19 2.44735 0.00004 0.00000 -0.00648 -0.00635 2.44100 R20 2.56838 -0.00004 0.00000 -0.01752 -0.01742 2.55096 R21 2.58874 0.00003 0.00000 0.02806 0.02806 2.61680 R22 1.88469 -0.00000 0.00000 -0.00309 -0.00309 1.88160 R23 2.42660 0.00006 0.00000 0.02490 0.02490 2.45149 R24 2.50655 0.00000 0.00000 0.10388 0.10388 2.61043 R25 2.03592 0.00001 0.00000 0.01629 0.01629 2.05221 R26 2.74173 0.00000 0.00000 0.02493 0.02493 2.76666 R27 2.73586 -0.00001 0.00000 0.02277 0.02277 2.75863 R28 2.04936 0.00001 0.00000 0.00779 0.00779 2.05715 R29 2.03337 0.00001 0.00000 0.01323 0.01323 2.04660 R30 2.05084 0.00001 0.00000 -0.00196 -0.00196 2.04888 R31 2.04956 0.00001 0.00000 0.01368 0.01368 2.06325 R32 2.05046 0.00001 0.00000 -0.00622 -0.00622 2.04423 R33 2.04246 0.00000 0.00000 0.00050 0.00050 2.04295 A1 1.95451 -0.00000 0.00000 0.01802 0.01294 1.96745 A2 1.94394 -0.00001 0.00000 -0.14277 -0.14273 1.80121 A3 1.92508 0.00001 0.00000 0.07044 0.06995 1.99504 A4 1.88058 0.00001 0.00000 -0.00253 -0.00531 1.87527 A5 1.91420 -0.00001 0.00000 0.02641 0.02413 1.93832 A6 1.84166 0.00000 0.00000 0.03049 0.03332 1.87498 A7 1.91321 -0.00001 0.00000 -0.06415 -0.06420 1.84901 A8 1.93001 0.00000 0.00000 0.00738 0.00736 1.93737 A9 1.92700 -0.00000 0.00000 0.01217 0.01208 1.93907 A10 1.88731 0.00001 0.00000 0.03687 0.03691 1.92422 A11 1.90481 0.00000 0.00000 0.01601 0.01588 1.92069 A12 1.90087 -0.00000 0.00000 -0.00723 -0.00729 1.89358 A13 1.91521 -0.00001 0.00000 -0.04444 -0.04444 1.87077 A14 1.92112 -0.00000 0.00000 0.01707 0.01665 1.93777 A15 2.26213 0.00002 0.00000 -0.00226 -0.00221 2.25992 A16 2.09993 -0.00002 0.00000 -0.01477 -0.01473 2.08520 A17 2.38345 0.00002 0.00000 0.03834 0.03923 2.42268 A18 2.07816 0.00000 0.00000 -0.00805 -0.00773 2.07044 A19 1.82157 -0.00002 0.00000 -0.03020 -0.03197 1.78960 A20 1.93884 0.00003 0.00000 0.12252 0.12133 2.06017 A21 2.23845 -0.00003 0.00000 -0.03923 -0.03867 2.19978 A22 2.10589 -0.00000 0.00000 -0.08326 -0.08270 2.02319 A23 1.85651 -0.00000 0.00000 -0.18032 -0.17920 1.67731 A24 2.11155 -0.00001 0.00000 -0.16543 -0.16629 1.94526 A25 2.22298 -0.00001 0.00000 -0.01174 -0.01234 2.21064 A26 1.94169 0.00002 0.00000 0.17955 0.18092 2.12261 A27 1.86586 -0.00002 0.00000 -0.09110 -0.09107 1.77479 A28 2.22314 -0.00001 0.00000 0.00478 0.00451 2.22765 A29 2.19408 0.00003 0.00000 0.08660 0.08665 2.28073 A30 1.98451 -0.00001 0.00000 0.00508 0.00507 1.98959 A31 2.15142 0.00002 0.00000 -0.00078 -0.00109 2.15032 A32 2.16839 0.00003 0.00000 -0.01697 -0.01736 2.15103 A33 1.96336 -0.00005 0.00000 0.01743 0.01699 1.98034 A34 2.20793 -0.00000 0.00000 -0.01837 -0.01843 2.18951 A35 2.03377 0.00001 0.00000 -0.02062 -0.02059 2.01318 A36 2.04145 -0.00001 0.00000 0.03901 0.03904 2.08049 A37 2.03735 0.00003 0.00000 0.10309 0.10309 2.14044 A38 2.15554 -0.00003 0.00000 -0.01676 -0.01729 2.13825 A39 2.11850 0.00002 0.00000 0.03377 0.03321 2.15172 A40 2.00914 0.00000 0.00000 -0.01694 -0.01746 1.99168 A41 2.13281 -0.00001 0.00000 -0.01421 -0.01422 2.11859 A42 2.11602 0.00003 0.00000 0.01458 0.01458 2.13060 A43 2.03339 -0.00002 0.00000 -0.00010 -0.00011 2.03328 A44 1.91319 0.00000 0.00000 0.02850 0.02820 1.94139 A45 1.91070 0.00001 0.00000 0.02994 0.02964 1.94034 A46 1.92288 0.00000 0.00000 0.00043 0.00040 1.92328 A47 1.91184 -0.00000 0.00000 -0.02037 -0.02091 1.89094 A48 1.89589 -0.00001 0.00000 -0.01858 -0.01861 1.87728 A49 1.90924 -0.00000 0.00000 -0.02061 -0.02064 1.88860 A50 1.92565 0.00001 0.00000 0.05311 0.05272 1.97837 A51 1.92923 -0.00000 0.00000 -0.03985 -0.03955 1.88968 A52 1.92414 0.00001 0.00000 0.02119 0.02054 1.94468 A53 1.89295 -0.00001 0.00000 -0.01310 -0.01259 1.88036 A54 1.89573 -0.00001 0.00000 -0.00946 -0.01062 1.88511 A55 1.89533 -0.00001 0.00000 -0.01297 -0.01293 1.88239 D1 1.08411 -0.00000 0.00000 0.03997 0.04007 1.12418 D2 -3.11983 -0.00000 0.00000 0.04969 0.04972 -3.07011 D3 -1.01488 -0.00000 0.00000 0.05345 0.05348 -0.96140 D4 -3.09181 -0.00000 0.00000 -0.05104 -0.04958 -3.14138 D5 -1.01257 0.00000 0.00000 -0.04132 -0.03992 -1.05249 D6 1.09238 0.00000 0.00000 -0.03756 -0.03616 1.05623 D7 -1.05293 -0.00000 0.00000 -0.05670 -0.05813 -1.11107 D8 1.02630 0.00000 0.00000 -0.04698 -0.04848 0.97782 D9 3.13126 0.00000 0.00000 -0.04322 -0.04471 3.08654 D10 -0.69452 0.00000 0.00000 -0.06931 -0.06993 -0.76445 D11 -2.83813 0.00001 0.00000 0.10000 0.10099 -2.73714 D12 1.44872 0.00001 0.00000 0.05183 0.05145 1.50017 D13 -0.76853 0.00000 0.00000 -0.01542 -0.01727 -0.78580 D14 2.51110 -0.00000 0.00000 -0.05144 -0.05210 2.45900 D15 1.38156 -0.00000 0.00000 -0.08579 -0.08486 1.29670 D16 -1.62199 -0.00000 0.00000 -0.12181 -0.11969 -1.74168 D17 -2.85758 -0.00000 0.00000 -0.04124 -0.04210 -2.89969 D18 0.42205 -0.00000 0.00000 -0.07726 -0.07694 0.34511 D19 -3.13398 -0.00001 0.00000 -0.03593 -0.03682 3.11239 D20 0.00454 -0.00000 0.00000 0.00626 0.00595 0.01049 D21 0.00637 -0.00001 0.00000 -0.00873 -0.00909 -0.00272 D22 -3.13830 -0.00000 0.00000 0.03347 0.03368 -3.10462 D23 -0.00061 -0.00000 0.00000 0.02503 0.02514 0.02454 D24 3.13303 -0.00001 0.00000 0.02803 0.02837 -3.12178 D25 -3.14108 -0.00000 0.00000 0.00074 0.00055 -3.14053 D26 -0.00744 -0.00001 0.00000 0.00374 0.00377 -0.00367 D27 -3.14135 -0.00000 0.00000 0.01253 0.01157 -3.12978 D28 -0.00213 0.00001 0.00000 0.02543 0.02545 0.02332 D29 0.00302 -0.00001 0.00000 -0.02555 -0.02690 -0.02388 D30 -3.14095 0.00000 0.00000 -0.01265 -0.01301 3.12922 D31 3.12775 0.00000 0.00000 -0.00086 -0.00202 3.12574 D32 0.00097 -0.00000 0.00000 -0.02245 -0.02218 -0.02121 D33 -0.01602 0.00001 0.00000 0.02920 0.02694 0.01092 D34 3.14038 0.00000 0.00000 0.00760 0.00678 -3.13603 D35 0.01103 0.00001 0.00000 0.01151 0.01182 0.02285 D36 -3.12839 -0.00000 0.00000 -0.00031 -0.00069 -3.12909 D37 -3.04597 -0.00001 0.00000 -0.01544 -0.01378 -3.05976 D38 -0.02200 -0.00001 0.00000 0.00588 0.00663 -0.01537 D39 3.03862 0.00000 0.00000 -0.00938 -0.00772 3.03090 D40 -0.11746 0.00000 0.00000 0.01091 0.01236 -0.10510 D41 0.02395 -0.00000 0.00000 -0.02087 -0.02180 0.00214 D42 -3.13214 0.00000 0.00000 -0.00059 -0.00172 -3.13385 D43 -0.01063 0.00001 0.00000 0.00580 0.00584 -0.00479 D44 -3.13477 0.00000 0.00000 -0.01808 -0.01853 3.12988 D45 0.01452 -0.00001 0.00000 0.02654 0.02679 0.04132 D46 -3.13471 0.00003 0.00000 -0.02895 -0.02807 3.12041 D47 -0.00994 0.00001 0.00000 -0.04519 -0.04488 -0.05482 D48 3.13964 0.00002 0.00000 -0.04796 -0.04797 3.09167 D49 3.13850 -0.00002 0.00000 0.00459 0.00526 -3.13943 D50 0.00489 -0.00001 0.00000 0.00182 0.00217 0.00706 D51 0.12929 -0.00001 0.00000 -0.05667 -0.05676 0.07253 D52 -3.01922 0.00003 0.00000 -0.10694 -0.10685 -3.12607 D53 -3.11196 0.00000 0.00000 -0.00694 -0.00636 -3.11832 D54 0.03103 0.00001 0.00000 -0.07021 -0.07079 -0.03975 D55 -0.00064 0.00000 0.00000 -0.06410 -0.06377 -0.06441 D56 -3.09340 0.00000 0.00000 -0.07089 -0.07056 3.11922 D57 3.13964 -0.00000 0.00000 -0.00440 -0.00473 3.13491 D58 0.04687 -0.00000 0.00000 -0.01119 -0.01152 0.03535 D59 2.21657 0.00000 0.00000 0.02408 0.02430 2.24087 D60 0.11908 0.00000 0.00000 0.01301 0.01284 0.13192 D61 -1.98122 -0.00000 0.00000 0.01925 0.01928 -1.96194 D62 -0.97167 0.00000 0.00000 0.03098 0.03115 -0.94052 D63 -3.06916 0.00000 0.00000 0.01991 0.01968 -3.04948 D64 1.11373 -0.00000 0.00000 0.02615 0.02612 1.13985 D65 -2.14273 -0.00000 0.00000 0.03593 0.03532 -2.10741 D66 2.04679 -0.00000 0.00000 0.04361 0.04382 2.09061 D67 -0.04887 -0.00000 0.00000 0.07170 0.07219 0.02332 D68 1.04502 -0.00001 0.00000 0.02993 0.02925 1.07428 D69 -1.04864 -0.00000 0.00000 0.03760 0.03776 -1.01088 D70 3.13889 -0.00000 0.00000 0.06570 0.06612 -3.07817 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.725873 0.001800 NO RMS Displacement 0.245429 0.001200 NO Predicted change in Energy=-2.089592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.722173 -4.818917 0.740454 2 6 0 6.985054 -5.931378 1.698940 3 8 0 5.995403 -5.222037 -0.354754 4 6 0 4.626609 -0.897230 2.480807 5 6 0 4.897567 -2.273423 2.235075 6 6 0 4.368384 -3.567042 2.598622 7 7 0 4.954336 -4.605984 2.140570 8 7 0 5.918820 -3.945538 1.477873 9 6 0 5.974485 -2.599491 1.468309 10 7 0 6.851806 -1.750676 0.861163 11 6 0 6.593508 -0.500216 1.056559 12 7 0 5.577165 -0.067786 1.832641 13 1 0 7.603143 -4.272947 0.441439 14 1 0 7.605765 -6.635172 1.171892 15 1 0 7.496648 -5.569029 2.584401 16 1 0 6.046345 -6.415787 2.011390 17 1 0 6.359166 -6.048215 -0.643629 18 7 0 7.374415 0.524583 0.549112 19 1 0 3.518983 -3.745267 3.212473 20 1 0 5.458027 0.910209 1.976705 21 8 0 3.773613 -0.402705 3.139084 22 6 0 8.388079 0.310919 -0.231754 23 7 0 9.181595 1.333229 -0.714892 24 1 0 8.721926 -0.682414 -0.516691 25 6 0 8.872574 2.736363 -0.433522 26 6 0 10.336509 1.079661 -1.570987 27 1 0 9.739325 3.257987 -0.031409 28 1 0 8.061723 2.823020 0.279171 29 1 0 8.578472 3.244887 -1.344810 30 1 0 11.275241 1.446659 -1.151257 31 1 0 10.177187 1.585245 -2.513966 32 1 0 10.451953 0.024492 -1.776011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491768 0.000000 3 O 1.374839 2.387516 0.000000 4 C 4.774918 5.613932 5.349575 0.000000 5 C 3.470247 4.245666 4.075142 1.423977 0.000000 6 C 3.249662 3.639571 3.756145 2.684857 1.444179 7 N 2.265151 2.464858 2.773082 3.738719 2.335164 8 N 1.397123 2.264793 2.234689 3.459460 2.100543 9 C 2.452481 3.489401 3.194017 2.395749 1.361617 10 N 3.073349 4.265899 3.776536 2.881513 2.445393 11 C 4.332165 5.483018 4.964385 2.460649 2.722017 12 N 5.007710 6.031728 5.614795 1.418328 2.342785 13 H 1.078704 2.171115 2.029661 4.941077 3.812527 14 H 2.065346 1.076284 2.630753 6.596408 5.243047 15 H 2.136029 1.084927 3.318550 5.483937 4.211682 16 H 2.149887 1.101568 2.650711 5.717558 4.304521 17 H 1.886434 2.427554 0.947809 6.268692 4.967118 18 N 5.386559 6.569105 5.978485 3.647387 4.099522 19 H 4.186171 4.368468 4.586786 3.142210 2.241010 20 H 5.995770 7.015432 6.582470 2.052367 3.242897 21 O 5.826693 6.553899 6.353677 1.185532 2.362222 22 C 5.480479 6.682988 6.029397 4.792314 4.994771 23 N 6.783487 7.964038 7.297468 5.994609 6.329545 24 H 4.763411 5.956289 5.297955 5.079642 4.972851 25 C 7.942588 9.123588 8.462887 6.302740 6.929650 26 C 7.293793 8.430857 7.748279 7.275170 7.437161 27 H 8.656521 9.748054 9.275361 7.051023 7.692598 28 H 7.772154 8.933894 8.330336 5.521546 6.309610 29 H 8.533411 9.798329 8.907371 6.885470 7.537665 30 H 7.972857 8.998042 8.542986 7.930323 8.122868 31 H 7.971302 9.189010 8.275784 7.868885 8.081899 32 H 6.610784 7.717970 7.029003 7.273562 7.226370 6 7 8 9 10 6 C 0.000000 7 N 1.277713 0.000000 8 N 1.950177 1.343721 0.000000 9 C 2.189366 2.349181 1.347232 0.000000 10 N 3.533459 3.659242 2.463374 1.363380 0.000000 11 C 4.090790 4.551845 3.535951 2.227034 1.291722 12 N 3.780565 4.591076 3.908906 2.588461 2.323919 13 H 3.951633 3.164512 2.004579 2.550969 2.665056 14 H 4.682907 3.476495 3.189598 4.362987 4.952101 15 H 3.714053 2.754595 2.519855 3.518637 4.238536 16 H 3.357937 2.117677 2.530421 3.855414 4.871863 17 H 4.542205 3.435891 3.019259 4.062260 4.579949 18 N 5.475227 5.891709 4.792007 3.544653 2.355271 19 H 1.063042 1.987473 2.967855 3.222484 4.540348 20 H 4.649718 5.541564 4.903003 3.583739 3.204272 21 O 3.264794 4.478693 4.462421 3.530042 4.059707 22 C 6.261594 6.449375 5.209365 4.145616 2.793703 23 N 7.626207 7.829280 6.581740 5.524329 4.174008 24 H 6.081085 6.053939 4.741695 3.894078 2.556759 25 C 8.319528 8.711406 7.551549 6.362957 5.088539 26 C 8.636898 8.664294 7.352833 6.465349 5.105812 27 H 9.074420 9.458100 8.292464 7.122726 5.849886 28 H 7.736505 8.265033 7.200160 5.930787 4.766688 29 H 8.926247 9.323004 8.169670 6.989359 5.727421 30 H 9.322203 9.350104 8.042348 7.164598 5.817179 31 H 9.296602 9.342066 8.041021 7.143755 5.794655 32 H 8.309413 8.185640 6.848226 6.120345 4.802809 11 12 13 14 15 11 C 0.000000 12 N 1.349909 0.000000 13 H 3.953635 4.870668 0.000000 14 H 6.218974 6.905242 2.472585 0.000000 15 H 5.370552 5.874796 2.506683 1.773062 0.000000 16 H 6.017064 6.367825 3.078982 1.784567 1.774463 17 H 5.807395 6.519890 2.424135 2.279177 3.455961 18 N 1.384749 2.286581 4.804186 7.190512 6.425687 19 H 4.962965 4.434401 4.963611 5.405304 4.420679 20 H 2.031080 0.995702 5.815812 7.886271 6.819516 21 O 3.506883 2.252058 6.076295 7.576204 6.392149 22 C 2.353333 3.508046 4.699057 7.129545 6.580210 23 N 3.632871 4.630841 5.937830 8.338981 7.833617 24 H 2.653013 3.973242 3.880929 6.287484 5.915834 25 C 4.229649 4.884513 7.176868 9.592071 8.943186 26 C 4.838395 5.962606 6.338104 8.631280 8.338893 27 H 5.020352 5.644380 7.842310 10.191889 9.475668 28 H 3.715359 4.116195 7.112621 9.511164 8.721232 29 H 4.871597 5.484327 7.788439 10.241851 9.710518 30 H 5.530226 6.607970 6.981037 9.174860 8.800726 31 H 5.471796 6.541079 7.048300 9.368725 9.184894 32 H 4.815223 6.065843 5.612556 7.819337 7.683391 16 17 18 19 20 16 H 0.000000 17 H 2.698536 0.000000 18 N 7.216007 6.756851 0.000000 19 H 3.868053 5.314107 6.339516 0.000000 20 H 7.349662 7.489851 2.420593 5.192347 0.000000 21 O 6.526420 7.270886 4.531401 3.353049 2.431485 22 C 7.467528 6.687653 1.297274 7.212727 3.717748 23 N 8.792591 7.902968 2.348939 8.560403 4.613957 24 H 6.813332 5.864347 2.099659 7.096362 4.405283 25 C 9.885697 9.139484 2.846405 9.163282 4.561049 26 C 9.349902 8.214978 3.684689 9.624972 6.034436 27 H 10.554290 9.919964 3.660779 9.912668 5.279593 28 H 9.613422 9.080147 2.414141 8.507828 3.649617 29 H 10.535861 9.580121 3.526578 9.758561 5.120583 30 H 9.957999 8.977673 4.354070 10.303289 6.626606 31 H 10.077659 8.737571 4.285205 10.273176 6.549220 32 H 8.673579 7.410193 3.889413 9.336066 6.309253 21 22 23 24 25 21 O 0.000000 22 C 5.758916 0.000000 23 N 6.863882 1.381379 0.000000 24 H 6.158631 1.085980 2.076872 0.000000 25 C 6.972566 2.481577 1.464051 3.423105 0.000000 26 C 8.213025 2.486139 1.459802 2.612150 2.486280 27 H 7.683907 3.248264 2.117287 4.098459 1.088597 28 H 6.080485 2.584223 2.112286 3.654769 1.083015 29 H 7.516442 3.143774 2.101188 4.016224 1.084223 30 H 8.837511 3.235907 2.141643 3.384530 2.819803 31 H 8.770102 3.167539 2.071566 3.353978 2.712072 32 H 8.303065 2.593520 2.110113 2.253574 3.413350 26 27 28 29 30 26 C 0.000000 27 H 2.733502 0.000000 28 H 3.411310 1.760683 0.000000 29 H 2.798223 1.752933 1.755653 0.000000 30 H 1.091823 2.625644 3.777194 3.247100 0.000000 31 H 1.081762 3.025373 3.716032 2.584034 1.755536 32 H 1.081085 3.742588 4.215298 3.750575 1.758033 31 32 31 H 0.000000 32 H 1.748149 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448637 -1.960549 -0.013700 2 6 0 3.536082 -2.265473 -0.988306 3 8 0 2.784997 -2.290606 1.277852 4 6 0 0.770124 2.509236 0.045067 5 6 0 1.694676 1.426698 0.013084 6 6 0 3.123378 1.218287 -0.018990 7 7 0 3.554294 0.015985 -0.055492 8 7 0 2.344650 -0.568731 -0.076799 9 6 0 1.209321 0.155603 -0.039362 10 7 0 -0.096135 -0.237552 -0.043616 11 6 0 -0.939144 0.739408 0.014953 12 7 0 -0.567171 2.036985 0.028511 13 1 0 1.486357 -2.368834 -0.280011 14 1 0 3.653559 -3.335243 -0.974968 15 1 0 3.270480 -1.929278 -1.985049 16 1 0 4.479539 -1.778297 -0.695049 17 1 0 3.199957 -3.142304 1.250266 18 7 0 -2.312049 0.559523 -0.002452 19 1 0 3.866710 1.978108 -0.005341 20 1 0 -1.268784 2.743492 0.031406 21 8 0 0.976369 3.676628 0.057116 22 6 0 -2.863952 -0.614495 -0.000294 23 7 0 -4.233248 -0.791300 -0.044783 24 1 0 -2.296167 -1.539995 -0.020873 25 6 0 -5.150646 0.349339 -0.017027 26 6 0 -4.843257 -2.117307 -0.069568 27 1 0 -5.867401 0.298802 -0.834800 28 1 0 -4.612477 1.286108 -0.092913 29 1 0 -5.712331 0.355453 0.910342 30 1 0 -5.461846 -2.292684 -0.951991 31 1 0 -5.476742 -2.215528 0.801785 32 1 0 -4.095500 -2.896821 -0.025278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6441606 0.2380117 0.1797631 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.3632881378 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999956 -0.004982 -0.002453 -0.007546 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.204815975 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007932292 0.008685113 0.009393290 2 6 0.013551920 -0.033617104 -0.002588496 3 8 0.000959526 -0.012867997 -0.019104510 4 6 0.010081642 0.003447975 -0.001621048 5 6 -0.008575259 -0.021427420 0.009324225 6 6 -0.070658489 0.018845955 0.046398186 7 7 -0.008557137 0.093820101 0.003645524 8 7 0.074827432 -0.012389607 -0.059992793 9 6 -0.021144625 -0.020000252 0.007574839 10 7 0.000692123 -0.020031386 -0.005166284 11 6 0.023872609 0.002460403 -0.006209298 12 7 -0.010322256 -0.008469867 0.002685394 13 1 0.006809314 -0.003679012 -0.000971337 14 1 0.008960055 -0.013204235 0.005212899 15 1 0.001871848 -0.001921938 -0.002532577 16 1 0.019657095 0.004434588 -0.008748561 17 1 -0.004290564 -0.000202971 -0.005552396 18 7 0.007988363 0.003434417 -0.012895544 19 1 -0.009371233 0.007464687 0.007000266 20 1 0.001637343 0.001933618 -0.002266776 21 8 -0.016305970 0.010794531 0.010578254 22 6 0.008579101 0.024069412 0.007933711 23 7 -0.022309213 -0.024726137 0.020566608 24 1 -0.004469324 0.004677667 0.000270446 25 6 -0.000998851 -0.001076657 0.001179960 26 6 -0.006381252 0.001926079 -0.000984953 27 1 0.000183573 -0.005327501 -0.000906234 28 1 0.003688891 -0.005335853 -0.002944832 29 1 -0.000008987 -0.000804632 -0.002095579 30 1 -0.007616103 -0.000367370 0.003813277 31 1 0.002078673 0.000495666 -0.003330817 32 1 -0.002362540 -0.001040273 0.002335158 ------------------------------------------------------------------- Cartesian Forces: Max 0.093820101 RMS 0.019105271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092699295 RMS 0.020172548 Search for a local minimum. Step number 42 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 41 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00215 0.00269 0.00415 0.00581 Eigenvalues --- 0.00897 0.01179 0.01316 0.01431 0.01603 Eigenvalues --- 0.01752 0.02049 0.02120 0.02313 0.02626 Eigenvalues --- 0.03700 0.04346 0.05275 0.05430 0.05481 Eigenvalues --- 0.05973 0.06359 0.06432 0.06990 0.07291 Eigenvalues --- 0.07369 0.07571 0.07863 0.08250 0.09489 Eigenvalues --- 0.15554 0.15849 0.15887 0.15920 0.15997 Eigenvalues --- 0.16012 0.16020 0.16051 0.16139 0.16196 Eigenvalues --- 0.16439 0.16796 0.16852 0.18033 0.20585 Eigenvalues --- 0.22552 0.23828 0.24213 0.24723 0.24912 Eigenvalues --- 0.25117 0.25504 0.26615 0.27509 0.27924 Eigenvalues --- 0.28586 0.33305 0.33419 0.33500 0.33598 Eigenvalues --- 0.33725 0.33900 0.33971 0.34018 0.34084 Eigenvalues --- 0.34173 0.34424 0.34839 0.36013 0.36217 Eigenvalues --- 0.37026 0.37595 0.37730 0.39466 0.40883 Eigenvalues --- 0.41479 0.45032 0.46886 0.47215 0.48588 Eigenvalues --- 0.48914 0.50255 0.51887 0.54150 0.63912 Eigenvalues --- 0.68872 0.71360 0.80062 0.87162 1.10314 RFO step: Lambda=-1.36353772D-05 EMin= 3.96072058D-07 Quartic linear search produced a step of -0.99979. Iteration 1 RMS(Cart)= 0.23883301 RMS(Int)= 0.04493675 Iteration 2 RMS(Cart)= 0.03371260 RMS(Int)= 0.01614667 Iteration 3 RMS(Cart)= 0.01623650 RMS(Int)= 0.00083326 Iteration 4 RMS(Cart)= 0.00083206 RMS(Int)= 0.00018929 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00018928 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81903 0.03524 0.05333 0.00006 0.05340 2.87243 R2 2.59807 0.02524 0.04773 -0.00229 0.04544 2.64351 R3 2.64018 0.07776 0.07477 0.00479 0.07956 2.71974 R4 2.03845 0.00397 0.00582 -0.00245 0.00337 2.04183 R5 2.03388 0.01125 0.02025 -0.00010 0.02015 2.05404 R6 2.05022 -0.00183 -0.00315 -0.00121 -0.00436 2.04585 R7 2.08166 -0.02118 -0.03881 0.00216 -0.03665 2.04501 R8 1.79110 0.00022 -0.00133 -0.00260 -0.00392 1.78718 R9 2.69093 0.00790 0.01956 -0.00000 0.01957 2.71049 R10 2.68025 -0.00813 -0.03235 -0.00005 -0.03240 2.64785 R11 2.24033 0.02211 0.02368 0.00010 0.02378 2.26411 R12 2.72910 -0.03182 -0.04906 -0.00022 -0.04924 2.67986 R13 2.57308 0.05054 0.03218 0.00064 0.03286 2.60595 R14 2.41453 0.02928 0.02216 0.00035 0.02252 2.43704 R15 2.00886 0.01028 0.01434 -0.00002 0.01432 2.02318 R16 2.53926 0.03799 0.03210 -0.00066 0.03139 2.57066 R17 2.54590 -0.01288 -0.01573 -0.00070 -0.01647 2.52943 R18 2.57641 -0.01373 -0.01599 -0.00012 -0.01612 2.56030 R19 2.44100 0.00306 0.00635 -0.00027 0.00606 2.44706 R20 2.55096 0.00495 0.01742 0.00055 0.01796 2.56891 R21 2.61680 -0.01995 -0.02805 -0.00050 -0.02855 2.58825 R22 1.88160 0.00138 0.00309 0.00003 0.00312 1.88472 R23 2.45149 -0.03746 -0.02489 0.00062 -0.02427 2.42722 R24 2.61043 -0.05237 -0.10386 0.00091 -0.10295 2.50748 R25 2.05221 -0.00572 -0.01628 0.00025 -0.01604 2.03617 R26 2.76666 -0.01354 -0.02493 0.00014 -0.02478 2.74187 R27 2.75863 -0.01255 -0.02276 0.00045 -0.02231 2.73632 R28 2.05715 -0.00274 -0.00779 0.00066 -0.00713 2.05002 R29 2.04660 -0.00513 -0.01323 -0.00003 -0.01326 2.03334 R30 2.04888 0.00139 0.00196 -0.00039 0.00157 2.05045 R31 2.06325 -0.00521 -0.01368 -0.00017 -0.01385 2.04940 R32 2.04423 0.00283 0.00622 0.00016 0.00639 2.05062 R33 2.04295 0.00032 -0.00050 -0.00001 -0.00051 2.04245 A1 1.96745 -0.01263 -0.01293 0.00610 -0.00817 1.95928 A2 1.80121 0.06331 0.14270 -0.00448 0.13759 1.93879 A3 1.99504 -0.02154 -0.06994 -0.00229 -0.07208 1.92295 A4 1.87527 -0.01662 0.00530 0.01544 0.01998 1.89525 A5 1.93832 0.00982 -0.02412 -0.01057 -0.03447 1.90385 A6 1.87498 -0.01942 -0.03331 -0.00257 -0.03547 1.83951 A7 1.84901 0.01634 0.06418 0.00093 0.06504 1.91405 A8 1.93737 -0.00178 -0.00736 -0.00219 -0.00952 1.92785 A9 1.93907 0.00140 -0.01207 0.00330 -0.00890 1.93017 A10 1.92422 -0.00842 -0.03690 -0.00093 -0.03776 1.88646 A11 1.92069 -0.00825 -0.01588 0.00533 -0.01077 1.90992 A12 1.89358 0.00060 0.00729 -0.00613 0.00114 1.89471 A13 1.87077 0.01253 0.04443 0.01470 0.05912 1.92990 A14 1.93777 -0.00744 -0.01664 0.00011 -0.01651 1.92126 A15 2.25992 0.00562 0.00221 -0.00025 0.00193 2.26185 A16 2.08520 0.00186 0.01472 0.00018 0.01487 2.10007 A17 2.42268 -0.01607 -0.03922 0.00054 -0.03882 2.38387 A18 2.07044 0.00236 0.00772 0.00022 0.00787 2.07830 A19 1.78960 0.01373 0.03196 -0.00056 0.03137 1.82097 A20 2.06017 -0.05441 -0.12130 0.00061 -0.12063 1.93953 A21 2.19978 0.01784 0.03866 -0.00044 0.03820 2.23798 A22 2.02319 0.03658 0.08269 -0.00017 0.08249 2.10568 A23 1.67731 0.08631 0.17916 -0.00086 0.17827 1.85558 A24 1.94526 0.09270 0.16625 -0.00387 0.16229 2.10755 A25 2.21064 -0.00097 0.01234 0.00212 0.01442 2.22507 A26 2.12261 -0.09201 -0.18088 0.00104 -0.17990 1.94271 A27 1.77479 0.04641 0.09105 -0.00025 0.09080 1.86559 A28 2.22765 -0.00809 -0.00451 -0.00041 -0.00489 2.22276 A29 2.28073 -0.03831 -0.08663 0.00065 -0.08599 2.19474 A30 1.98959 -0.00267 -0.00507 0.00017 -0.00490 1.98468 A31 2.15032 0.00937 0.00109 0.00027 0.00136 2.15168 A32 2.15103 -0.00212 0.01736 -0.00126 0.01610 2.16713 A33 1.98034 -0.00710 -0.01698 0.00098 -0.01599 1.96435 A34 2.18951 0.00654 0.01843 -0.00037 0.01806 2.20757 A35 2.01318 -0.00049 0.02059 0.00060 0.02118 2.03436 A36 2.08049 -0.00606 -0.03903 -0.00024 -0.03928 2.04121 A37 2.14044 -0.03648 -0.10307 -0.00130 -0.10437 2.03607 A38 2.13825 0.00098 0.01729 0.00134 0.01858 2.15683 A39 2.15172 -0.00205 -0.03321 -0.00096 -0.03422 2.11750 A40 1.99168 0.00126 0.01745 -0.00023 0.01717 2.00885 A41 2.11859 0.00311 0.01422 0.00158 0.01581 2.13440 A42 2.13060 -0.00554 -0.01458 -0.00061 -0.01518 2.11542 A43 2.03328 0.00243 0.00011 -0.00070 -0.00058 2.03269 A44 1.94139 -0.00530 -0.02819 0.00348 -0.02468 1.91671 A45 1.94034 -0.00575 -0.02963 -0.00015 -0.02977 1.91057 A46 1.92328 0.00002 -0.00040 -0.00354 -0.00397 1.91931 A47 1.89094 0.00470 0.02090 -0.00056 0.02041 1.91135 A48 1.87728 0.00337 0.01861 -0.00038 0.01820 1.89548 A49 1.88860 0.00355 0.02063 0.00114 0.02173 1.91034 A50 1.97837 -0.01007 -0.05271 -0.00250 -0.05523 1.92313 A51 1.88968 0.00710 0.03954 0.00174 0.04129 1.93097 A52 1.94468 -0.00392 -0.02054 0.00039 -0.02022 1.92447 A53 1.88036 0.00209 0.01258 0.00006 0.01269 1.89305 A54 1.88511 0.00479 0.01061 -0.00108 0.00944 1.89455 A55 1.88239 0.00061 0.01293 0.00158 0.01447 1.89686 D1 1.12418 -0.00750 -0.04006 0.00495 -0.03511 1.08907 D2 -3.07011 -0.00873 -0.04971 0.00320 -0.04662 -3.11674 D3 -0.96140 -0.00823 -0.05347 -0.00382 -0.05743 -1.01883 D4 -3.14138 0.00362 0.04956 0.02336 0.07310 -3.06828 D5 -1.05249 0.00239 0.03991 0.02161 0.06159 -0.99090 D6 1.05623 0.00289 0.03615 0.01459 0.05078 1.10701 D7 -1.11107 0.00912 0.05812 0.01639 0.07457 -1.03650 D8 0.97782 0.00789 0.04847 0.01463 0.06306 1.04088 D9 3.08654 0.00839 0.04470 0.00761 0.05225 3.13879 D10 -0.76445 0.03026 0.06992 0.54809 0.61793 -0.14652 D11 -2.73714 -0.02951 -0.10097 0.54122 0.44013 -2.29701 D12 1.50017 -0.00163 -0.05144 0.54097 0.48974 1.98991 D13 -0.78580 -0.01077 0.01726 -0.02707 -0.01062 -0.79642 D14 2.45900 -0.00282 0.05209 -0.01914 0.03270 2.49170 D15 1.29670 -0.00140 0.08484 -0.01545 0.06964 1.36634 D16 -1.74168 0.00655 0.11966 -0.00752 0.11295 -1.62873 D17 -2.89969 -0.00926 0.04209 -0.02098 0.02084 -2.87885 D18 0.34511 -0.00131 0.07692 -0.01305 0.06415 0.40926 D19 3.11239 0.00147 0.03682 0.00776 0.04448 -3.12632 D20 0.01049 0.00006 -0.00595 -0.00101 -0.00698 0.00351 D21 -0.00272 -0.00036 0.00909 0.00628 0.01530 0.01258 D22 -3.10462 -0.00177 -0.03367 -0.00249 -0.03616 -3.14078 D23 0.02454 -0.00131 -0.02514 -0.00040 -0.02555 -0.00102 D24 -3.12178 -0.00138 -0.02836 -0.00295 -0.03135 3.13006 D25 -3.14053 0.00040 -0.00055 0.00090 0.00033 -3.14021 D26 -0.00367 0.00033 -0.00377 -0.00165 -0.00546 -0.00913 D27 -3.12978 0.00106 -0.01157 -0.00775 -0.01926 3.13414 D28 0.02332 -0.00027 -0.02545 -0.00735 -0.03275 -0.00943 D29 -0.02388 0.00227 0.02689 0.00014 0.02704 0.00316 D30 3.12922 0.00093 0.01301 0.00054 0.01355 -3.14042 D31 3.12574 -0.00046 0.00201 0.00413 0.00629 3.13203 D32 -0.02121 0.00055 0.02217 0.00342 0.02568 0.00447 D33 0.01092 -0.00083 -0.02694 -0.00180 -0.02882 -0.01790 D34 -3.13603 0.00017 -0.00678 -0.00251 -0.00944 3.13772 D35 0.02285 -0.00068 -0.01182 0.00158 -0.01020 0.01265 D36 -3.12909 0.00047 0.00069 0.00121 0.00196 -3.12713 D37 -3.05976 0.00199 0.01378 0.00424 0.01791 -3.04184 D38 -0.01537 -0.00005 -0.00662 -0.00313 -0.00955 -0.02492 D39 3.03090 0.00254 0.00772 -0.00554 0.00259 3.03349 D40 -0.10510 0.00134 -0.01236 -0.00479 -0.01675 -0.12185 D41 0.00214 0.00069 0.02180 0.00338 0.02484 0.02698 D42 -3.13385 -0.00050 0.00172 0.00413 0.00550 -3.12835 D43 -0.00479 0.00005 -0.00583 -0.00398 -0.00985 -0.01465 D44 3.12988 0.00164 0.01853 -0.00490 0.01361 -3.13970 D45 0.04132 -0.00119 -0.02679 0.00227 -0.02450 0.01682 D46 3.12041 0.00175 0.02806 0.00195 0.02998 -3.13280 D47 -0.05482 0.00160 0.04487 -0.00030 0.04460 -0.01021 D48 3.09167 0.00165 0.04796 0.00233 0.05027 -3.14125 D49 -3.13943 -0.00118 -0.00526 0.00006 -0.00519 3.13856 D50 0.00706 -0.00112 -0.00217 0.00270 0.00047 0.00753 D51 0.07253 -0.00146 0.05675 0.04890 0.10566 0.17819 D52 -3.12607 0.00175 0.10683 0.04859 0.15541 -2.97066 D53 -3.11832 -0.00193 0.00636 0.00648 0.01288 -3.10545 D54 -0.03975 0.00215 0.07077 0.00951 0.08024 0.04049 D55 -0.06441 0.00241 0.06376 0.00995 0.07373 0.00932 D56 3.11922 0.00236 0.07054 0.00195 0.07251 -3.09145 D57 3.13491 -0.00122 0.00473 0.00720 0.01191 -3.13637 D58 0.03535 -0.00126 0.01152 -0.00080 0.01070 0.04605 D59 2.24087 -0.00084 -0.02430 -0.09457 -0.11894 2.12193 D60 0.13192 0.00074 -0.01284 -0.09614 -0.10896 0.02295 D61 -1.96194 -0.00001 -0.01927 -0.09513 -0.11444 -2.07639 D62 -0.94052 -0.00098 -0.03114 -0.08700 -0.11815 -1.05867 D63 -3.04948 0.00060 -0.01968 -0.08856 -0.10816 3.12554 D64 1.13985 -0.00015 -0.02611 -0.08756 -0.11364 1.02620 D65 -2.10741 0.00194 -0.03531 -0.04230 -0.07771 -2.18512 D66 2.09061 0.00075 -0.04381 -0.04201 -0.08583 2.00479 D67 0.02332 -0.00213 -0.07217 -0.04526 -0.11744 -0.09412 D68 1.07428 0.00187 -0.02925 -0.04999 -0.07926 0.99502 D69 -1.01088 0.00068 -0.03775 -0.04970 -0.08738 -1.09826 D70 -3.07817 -0.00220 -0.06611 -0.05294 -0.11899 3.08602 Item Value Threshold Converged? Maximum Force 0.092699 0.000450 NO RMS Force 0.020173 0.000300 NO Maximum Displacement 0.838039 0.001800 NO RMS Displacement 0.248304 0.001200 NO Predicted change in Energy=-3.449660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.906861 -4.675918 0.763531 2 6 0 7.292117 -5.911296 1.560959 3 8 0 6.339045 -4.999412 -0.473324 4 6 0 4.482619 -0.798636 2.451496 5 6 0 4.789933 -2.184092 2.243233 6 6 0 4.205488 -3.431069 2.581678 7 7 0 4.908232 -4.412359 2.127404 8 7 0 5.976840 -3.856655 1.495126 9 6 0 5.921694 -2.519739 1.530408 10 7 0 6.826400 -1.675358 0.978912 11 6 0 6.545224 -0.423615 1.154764 12 7 0 5.456117 0.006460 1.845328 13 1 0 7.773657 -4.051449 0.601795 14 1 0 8.049236 -6.473909 1.020871 15 1 0 7.704692 -5.628454 2.521087 16 1 0 6.427861 -6.540442 1.729295 17 1 0 6.415819 -5.926825 -0.641908 18 7 0 7.307558 0.610172 0.679315 19 1 0 3.308083 -3.613310 3.136368 20 1 0 5.330411 0.992829 1.922674 21 8 0 3.562426 -0.299830 3.034524 22 6 0 8.243876 0.304131 -0.144947 23 7 0 9.087925 1.189827 -0.658554 24 1 0 8.392377 -0.711746 -0.471957 25 6 0 9.032902 2.599705 -0.320271 26 6 0 10.086321 0.798132 -1.631421 27 1 0 9.980820 2.913469 0.103807 28 1 0 8.246458 2.766461 0.394899 29 1 0 8.841119 3.187499 -1.211931 30 1 0 11.073604 1.094823 -1.294709 31 1 0 9.893353 1.270779 -2.588969 32 1 0 10.076929 -0.274171 -1.766482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520024 0.000000 3 O 1.398883 2.424497 0.000000 4 C 4.874370 5.901325 5.444943 0.000000 5 C 3.588884 4.540757 4.207785 1.434331 0.000000 6 C 3.486075 4.089092 4.042870 2.650180 1.418123 7 N 2.433954 2.872383 3.025830 3.653105 2.234408 8 N 1.439222 2.440459 2.304752 3.535367 2.183089 9 C 2.491538 3.658094 3.215260 2.425188 1.379007 10 N 3.009356 4.301028 3.660033 2.903524 2.450412 11 C 4.285548 5.553151 4.861183 2.465054 2.713870 12 N 5.019920 6.202548 5.586990 1.401183 2.323929 13 H 1.080489 2.147302 2.027961 4.983283 3.883805 14 H 2.145698 1.086949 2.707678 6.853917 5.524469 15 H 2.152409 1.082619 3.350699 5.806353 4.520691 16 H 2.153739 1.082173 2.689646 6.105234 4.682385 17 H 1.944518 2.370814 0.945732 6.293229 4.997558 18 N 5.301924 6.580812 5.808100 3.620172 4.073351 19 H 4.439672 4.861602 4.913032 3.125856 2.244155 20 H 5.996957 7.186520 6.531852 2.051280 3.238472 21 O 5.957583 6.897140 6.488503 1.198117 2.383980 22 C 5.235821 6.515174 5.644801 4.701559 4.881022 23 N 6.417657 7.653569 6.774756 5.902138 6.186795 24 H 4.409971 5.690223 4.753972 4.882656 4.745277 25 C 7.656982 8.888560 8.063924 6.319532 6.889054 26 C 6.768307 7.938217 6.999627 7.114869 7.208213 27 H 8.214819 9.339642 8.729793 7.037157 7.583376 28 H 7.570958 8.807607 8.043681 5.577275 6.314419 29 H 8.335294 9.637241 8.592522 6.950287 7.563350 30 H 7.409423 8.458143 7.760825 7.814110 7.921668 31 H 7.451281 8.693132 7.511614 7.678854 7.831424 32 H 5.985455 7.113664 6.162137 7.025859 6.904921 6 7 8 9 10 6 C 0.000000 7 N 1.289629 0.000000 8 N 2.121180 1.360333 0.000000 9 C 2.209311 2.228345 1.338518 0.000000 10 N 3.538441 3.534060 2.397142 1.354851 0.000000 11 C 4.068812 4.419938 3.496380 2.218926 1.294930 12 N 3.731339 4.461580 3.913751 2.587975 2.335993 13 H 4.127546 3.266252 2.016070 2.576475 2.585599 14 H 5.144841 3.916672 3.371908 4.519018 4.952089 15 H 4.132384 3.074746 2.679056 3.718150 4.333206 16 H 3.915827 2.645091 2.731478 4.057317 4.938720 17 H 4.637442 3.497930 3.007527 4.070792 4.568436 18 N 5.438148 5.751482 4.731691 3.527225 2.354765 19 H 1.070620 2.053524 3.142475 3.256680 4.559477 20 H 4.612007 5.425514 4.911024 3.583521 3.201233 21 O 3.228507 4.421193 4.566195 3.571625 4.095259 22 C 6.139607 6.207687 5.014123 4.021639 2.681543 23 N 7.462572 7.524353 6.307469 5.345788 4.000634 24 H 5.852302 5.708807 4.426588 3.658220 2.342189 25 C 8.251998 8.495473 7.370195 6.270035 4.983241 26 C 8.379770 8.251702 6.951991 6.192701 4.853769 27 H 8.930144 9.137497 7.987629 6.930472 5.636799 28 H 7.714974 8.104368 7.087124 5.885390 4.699722 29 H 8.926701 9.185674 8.071702 6.972520 5.701427 30 H 9.092914 8.947162 7.633958 6.898443 5.557156 31 H 9.010814 8.910312 7.636065 6.863772 5.551189 32 H 7.959040 7.681300 6.346890 5.760037 4.479559 11 12 13 14 15 11 C 0.000000 12 N 1.359411 0.000000 13 H 3.869884 4.835699 0.000000 14 H 6.235868 7.028455 2.473840 0.000000 15 H 5.504685 6.104506 2.485032 1.756176 0.000000 16 H 6.144871 6.619643 3.045900 1.770635 1.757542 17 H 5.790518 6.504709 2.628223 2.394199 3.428521 18 N 1.369642 2.269778 4.685506 7.130986 6.516924 19 H 4.957821 4.402677 5.153384 5.927637 4.875402 20 H 2.017863 0.997351 5.758377 7.997339 7.059511 21 O 3.527875 2.257003 6.142253 7.893384 6.768768 22 C 2.259265 3.438227 4.444075 6.880323 6.526409 23 N 3.515202 4.567255 5.548581 7.914051 7.649341 24 H 2.478147 3.808839 3.562214 5.962282 5.797003 25 C 4.183866 4.920177 6.831819 9.224790 8.805684 26 C 4.668497 5.844085 5.818428 8.004183 8.013519 27 H 4.903464 5.653012 7.323227 9.627819 9.164522 28 H 3.694344 4.184180 6.837415 9.263648 8.676911 29 H 4.890043 5.560943 7.538664 9.947628 9.640951 30 H 5.367662 6.526908 6.400819 8.473159 8.432812 31 H 5.300611 6.399263 6.557454 8.741391 8.860154 32 H 4.585733 5.871612 5.018130 7.093492 7.258037 16 17 18 19 20 16 H 0.000000 17 H 2.449342 0.000000 18 N 7.280633 6.728533 0.000000 19 H 4.503440 5.411630 6.314325 0.000000 20 H 7.615246 7.459007 2.366744 5.174879 0.000000 21 O 6.989963 7.302128 4.516760 3.324787 2.456206 22 C 7.325222 6.512570 1.284430 7.104605 3.638357 23 N 8.516738 7.601786 2.301217 8.418915 4.562944 24 H 6.532880 5.579669 2.061487 6.876708 4.244463 25 C 9.722616 8.924925 2.816776 9.128169 4.617499 26 C 8.861908 7.725073 3.618889 9.388138 5.940386 27 H 10.229476 9.561178 3.575293 9.814311 5.350088 28 H 9.576344 8.944239 2.368968 8.520838 3.739412 29 H 10.445452 9.448699 3.545594 9.786378 5.193014 30 H 9.435295 8.451309 4.279574 10.104665 6.583785 31 H 9.574561 8.227380 4.219528 9.999979 6.422820 32 H 8.049988 6.827949 3.799131 9.000281 6.143662 21 22 23 24 25 21 O 0.000000 22 C 5.691201 0.000000 23 N 6.810950 1.326902 0.000000 24 H 5.982767 1.077495 2.033368 0.000000 25 C 7.041879 2.433714 1.450938 3.376240 0.000000 26 C 8.095540 2.418315 1.447996 2.548242 2.464645 27 H 7.753075 3.144440 2.085522 3.999606 1.084822 28 H 6.189501 2.520815 2.074513 3.587570 1.075997 29 H 7.619609 3.131927 2.087542 3.994127 1.085053 30 H 8.780951 3.155076 2.087256 3.336104 2.716369 31 H 8.612266 3.102971 2.093268 3.265743 2.766480 32 H 8.092531 2.514735 2.085407 2.169097 3.382408 26 27 28 29 30 26 C 0.000000 27 H 2.738029 0.000000 28 H 3.371259 1.764754 0.000000 29 H 2.726826 1.762151 1.764312 0.000000 30 H 1.084494 2.541161 3.693494 3.061067 0.000000 31 H 1.085141 3.155491 3.721934 2.584037 1.760415 32 H 1.080815 3.697062 4.155434 3.717245 1.757860 31 32 31 H 0.000000 32 H 1.759846 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255746 -2.049274 -0.073062 2 6 0 3.330868 -2.625979 -0.979703 3 8 0 2.401644 -2.466984 1.254005 4 6 0 0.797772 2.599756 0.069461 5 6 0 1.713985 1.497209 0.022034 6 6 0 3.121337 1.325319 0.051805 7 7 0 3.438659 0.077076 -0.014066 8 7 0 2.268410 -0.610467 -0.105213 9 6 0 1.215139 0.214535 -0.064920 10 7 0 -0.085916 -0.159626 -0.118578 11 6 0 -0.915907 0.832818 -0.063668 12 7 0 -0.521791 2.131201 0.019225 13 1 0 1.276124 -2.335525 -0.427824 14 1 0 3.253008 -3.710016 -0.995788 15 1 0 3.205341 -2.264939 -1.992599 16 1 0 4.315174 -2.340875 -0.631916 17 1 0 3.067972 -3.134773 1.320900 18 7 0 -2.278651 0.698326 -0.091235 19 1 0 3.879486 2.078444 0.116926 20 1 0 -1.241544 2.820596 0.056605 21 8 0 1.020095 3.774729 0.143594 22 6 0 -2.742610 -0.493548 0.026824 23 7 0 -4.036067 -0.785653 -0.021271 24 1 0 -2.088986 -1.336621 0.178475 25 6 0 -5.052822 0.229096 -0.225510 26 6 0 -4.507248 -2.140082 0.179237 27 1 0 -5.632210 -0.004053 -1.112521 28 1 0 -4.582185 1.189206 -0.345751 29 1 0 -5.722771 0.259326 0.627481 30 1 0 -5.119431 -2.451464 -0.660048 31 1 0 -5.103552 -2.207659 1.083331 32 1 0 -3.670417 -2.818710 0.264919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5858321 0.2596118 0.1864647 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.0099266374 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000046 -0.000537 -0.001094 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005109 0.001817 0.006472 Ang= 0.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.261656001 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995982 -0.000905159 -0.000351075 2 6 0.001439434 -0.000035165 -0.000342794 3 8 0.004182883 0.000568621 -0.001408444 4 6 -0.000066860 -0.000059227 0.000077394 5 6 -0.000525494 -0.000216181 -0.000003048 6 6 -0.000627451 0.000447035 0.000382875 7 7 0.000434574 0.000542412 -0.000153794 8 7 0.000057993 0.001088029 0.001671685 9 6 0.000025129 -0.000984451 0.000383513 10 7 0.000198684 -0.000007699 -0.000088704 11 6 -0.000180002 0.000095393 -0.000226988 12 7 0.000160180 -0.000013481 0.000085385 13 1 -0.000757120 -0.000088945 -0.001252453 14 1 -0.000678835 0.000146094 -0.000266286 15 1 -0.000202696 0.000012125 0.000266552 16 1 0.000034799 0.000043986 0.000160239 17 1 -0.001421519 -0.000649048 0.000910590 18 7 0.000360222 0.000028751 -0.000222502 19 1 -0.000110803 0.000065687 -0.000006600 20 1 -0.000005427 -0.000040704 0.000096757 21 8 -0.000006254 0.000048035 0.000018390 22 6 0.000030399 0.000335488 0.000037714 23 7 -0.000289620 -0.000315490 0.000087722 24 1 0.000112515 0.000059487 0.000004976 25 6 -0.000141015 -0.000154182 -0.000087329 26 6 0.000061717 0.000006085 0.000288391 27 1 -0.000007241 0.000004824 -0.000037665 28 1 0.000022685 0.000007584 0.000047257 29 1 -0.000075546 -0.000010726 0.000021784 30 1 0.000008095 -0.000076376 -0.000001614 31 1 0.000052303 0.000048706 0.000003437 32 1 -0.000089747 0.000008489 -0.000095364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182883 RMS 0.000650333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065778 RMS 0.000389532 Search for a local minimum. Step number 43 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 41 43 DE= -6.01D-04 DEPred=-3.45D-03 R= 1.74D-01 Trust test= 1.74D-01 RLast= 9.80D-01 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00219 0.00068 0.00242 0.00341 0.00456 Eigenvalues --- 0.00648 0.00902 0.01288 0.01338 0.01436 Eigenvalues --- 0.01734 0.02054 0.02108 0.02201 0.02537 Eigenvalues --- 0.02643 0.03855 0.04390 0.05404 0.05485 Eigenvalues --- 0.05521 0.05625 0.06352 0.06702 0.07468 Eigenvalues --- 0.07489 0.07607 0.07791 0.08375 0.09402 Eigenvalues --- 0.15501 0.15634 0.15850 0.15900 0.15995 Eigenvalues --- 0.16012 0.16038 0.16056 0.16142 0.16209 Eigenvalues --- 0.16400 0.16788 0.17159 0.18020 0.20671 Eigenvalues --- 0.22495 0.23795 0.24167 0.24699 0.24943 Eigenvalues --- 0.25102 0.25472 0.26352 0.27487 0.27882 Eigenvalues --- 0.28545 0.33278 0.33384 0.33471 0.33585 Eigenvalues --- 0.33705 0.33899 0.33968 0.34011 0.34082 Eigenvalues --- 0.34162 0.34324 0.34797 0.35996 0.36110 Eigenvalues --- 0.36991 0.37586 0.37754 0.39274 0.40922 Eigenvalues --- 0.41370 0.44712 0.46658 0.47275 0.48003 Eigenvalues --- 0.48589 0.50253 0.51435 0.52813 0.63839 Eigenvalues --- 0.68134 0.71144 0.79462 0.85888 1.10222 RFO step: Lambda=-3.44926161D-03 EMin=-2.18587560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07117841 RMS(Int)= 0.04681492 Iteration 2 RMS(Cart)= 0.02815654 RMS(Int)= 0.01930563 Iteration 3 RMS(Cart)= 0.01800627 RMS(Int)= 0.00140277 Iteration 4 RMS(Cart)= 0.00124428 RMS(Int)= 0.00070296 Iteration 5 RMS(Cart)= 0.00000380 RMS(Int)= 0.00070296 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87243 -0.00008 0.00000 -0.00658 -0.00658 2.86585 R2 2.64351 -0.00066 0.00000 -0.01022 -0.01022 2.63329 R3 2.71974 0.00207 0.00000 0.00942 0.00942 2.72916 R4 2.04183 -0.00047 0.00000 -0.00431 -0.00431 2.03752 R5 2.05404 -0.00042 0.00000 -0.00259 -0.00259 2.05145 R6 2.04585 0.00016 0.00000 -0.00028 -0.00028 2.04557 R7 2.04501 -0.00003 0.00000 0.00401 0.00401 2.04902 R8 1.78718 0.00036 0.00000 0.00027 0.00027 1.78744 R9 2.71049 -0.00003 0.00000 0.00417 0.00417 2.71466 R10 2.64785 0.00005 0.00000 -0.00925 -0.00922 2.63863 R11 2.26411 0.00003 0.00000 -0.00422 -0.00422 2.25989 R12 2.67986 -0.00047 0.00000 0.00084 0.00084 2.68070 R13 2.60595 0.00058 0.00000 -0.01902 -0.01904 2.58690 R14 2.43704 0.00047 0.00000 0.00091 0.00090 2.43795 R15 2.02318 0.00008 0.00000 -0.00078 -0.00078 2.02240 R16 2.57066 0.00010 0.00000 -0.00343 -0.00343 2.56723 R17 2.52943 -0.00065 0.00000 0.00225 0.00226 2.53169 R18 2.56030 0.00012 0.00000 0.00909 0.00906 2.56936 R19 2.44706 0.00003 0.00000 -0.00391 -0.00391 2.44315 R20 2.56891 0.00004 0.00000 0.00978 0.00981 2.57872 R21 2.58825 -0.00003 0.00000 -0.00273 -0.00273 2.58552 R22 1.88472 -0.00003 0.00000 -0.00118 -0.00118 1.88354 R23 2.42722 -0.00038 0.00000 -0.00002 -0.00002 2.42720 R24 2.50748 -0.00070 0.00000 0.00244 0.00244 2.50992 R25 2.03617 -0.00004 0.00000 -0.00194 -0.00194 2.03423 R26 2.74187 -0.00015 0.00000 -0.00132 -0.00132 2.74056 R27 2.73632 -0.00011 0.00000 0.00197 0.00197 2.73829 R28 2.05002 -0.00002 0.00000 0.00100 0.00100 2.05102 R29 2.03334 0.00002 0.00000 -0.00102 -0.00102 2.03232 R30 2.05045 -0.00001 0.00000 -0.00112 -0.00112 2.04933 R31 2.04940 -0.00001 0.00000 0.00168 0.00168 2.05107 R32 2.05062 0.00001 0.00000 -0.00190 -0.00190 2.04872 R33 2.04245 0.00000 0.00000 -0.00132 -0.00132 2.04113 A1 1.95928 -0.00057 0.00000 0.06639 0.06291 2.02218 A2 1.93879 -0.00085 0.00000 0.00731 0.00215 1.94095 A3 1.92295 0.00048 0.00000 -0.03915 -0.03857 1.88438 A4 1.89525 0.00198 0.00000 0.07556 0.07201 1.96726 A5 1.90385 -0.00106 0.00000 -0.07899 -0.07666 1.82719 A6 1.83951 0.00007 0.00000 -0.03815 -0.03730 1.80221 A7 1.91405 -0.00043 0.00000 -0.00118 -0.00122 1.91283 A8 1.92785 0.00014 0.00000 -0.00779 -0.00780 1.92005 A9 1.93017 0.00007 0.00000 0.00602 0.00599 1.93617 A10 1.88646 0.00038 0.00000 -0.00118 -0.00120 1.88525 A11 1.90992 0.00002 0.00000 0.01465 0.01460 1.92452 A12 1.89471 -0.00018 0.00000 -0.01054 -0.01055 1.88417 A13 1.92990 -0.00039 0.00000 0.00667 0.00667 1.93656 A14 1.92126 -0.00002 0.00000 0.00546 0.00552 1.92678 A15 2.26185 0.00005 0.00000 -0.01017 -0.01021 2.25164 A16 2.10007 -0.00003 0.00000 0.00473 0.00469 2.10477 A17 2.38387 -0.00004 0.00000 -0.00419 -0.00425 2.37962 A18 2.07830 -0.00001 0.00000 -0.00193 -0.00197 2.07634 A19 1.82097 0.00006 0.00000 0.00596 0.00590 1.82688 A20 1.93953 -0.00054 0.00000 -0.00477 -0.00478 1.93475 A21 2.23798 0.00019 0.00000 0.00588 0.00587 2.24384 A22 2.10568 0.00035 0.00000 -0.00113 -0.00114 2.10453 A23 1.85558 0.00063 0.00000 -0.00105 -0.00103 1.85455 A24 2.10755 0.00027 0.00000 -0.01001 -0.01011 2.09744 A25 2.22507 0.00028 0.00000 0.00677 0.00664 2.23171 A26 1.94271 -0.00055 0.00000 0.00005 -0.00004 1.94267 A27 1.86559 0.00040 0.00000 -0.00046 -0.00044 1.86515 A28 2.22276 -0.00010 0.00000 -0.00040 -0.00043 2.22233 A29 2.19474 -0.00030 0.00000 0.00076 0.00075 2.19549 A30 1.98468 -0.00002 0.00000 0.00590 0.00592 1.99060 A31 2.15168 0.00004 0.00000 -0.00811 -0.00811 2.14357 A32 2.16713 -0.00009 0.00000 -0.00386 -0.00395 2.16319 A33 1.96435 0.00005 0.00000 0.01184 0.01174 1.97609 A34 2.20757 0.00010 0.00000 -0.00105 -0.00114 2.20643 A35 2.03436 -0.00011 0.00000 -0.00615 -0.00636 2.02800 A36 2.04121 0.00001 0.00000 0.00751 0.00728 2.04850 A37 2.03607 -0.00002 0.00000 0.00316 0.00316 2.03923 A38 2.15683 -0.00022 0.00000 0.00007 0.00007 2.15690 A39 2.11750 0.00021 0.00000 -0.00334 -0.00335 2.11415 A40 2.00885 0.00001 0.00000 0.00329 0.00328 2.01214 A41 2.13440 -0.00024 0.00000 0.00021 0.00015 2.13455 A42 2.11542 0.00007 0.00000 0.00044 0.00038 2.11580 A43 2.03269 0.00017 0.00000 0.00006 -0.00000 2.03269 A44 1.91671 0.00001 0.00000 0.00538 0.00538 1.92209 A45 1.91057 0.00001 0.00000 -0.00661 -0.00661 1.90396 A46 1.91931 0.00000 0.00000 -0.00241 -0.00242 1.91689 A47 1.91135 -0.00001 0.00000 -0.00430 -0.00429 1.90705 A48 1.89548 0.00001 0.00000 0.00344 0.00344 1.89892 A49 1.91034 -0.00002 0.00000 0.00457 0.00456 1.91490 A50 1.92313 0.00006 0.00000 0.00987 0.00987 1.93301 A51 1.93097 0.00001 0.00000 -0.00830 -0.00831 1.92266 A52 1.92447 -0.00002 0.00000 -0.00340 -0.00342 1.92104 A53 1.89305 -0.00003 0.00000 -0.00373 -0.00372 1.88933 A54 1.89455 0.00001 0.00000 0.00616 0.00614 1.90069 A55 1.89686 -0.00003 0.00000 -0.00047 -0.00051 1.89635 D1 1.08907 -0.00123 0.00000 -0.09131 -0.09179 0.99729 D2 -3.11674 -0.00095 0.00000 -0.09829 -0.09877 3.06768 D3 -1.01883 -0.00103 0.00000 -0.11264 -0.11314 -1.13196 D4 -3.06828 0.00031 0.00000 0.05851 0.05869 -3.00959 D5 -0.99090 0.00059 0.00000 0.05152 0.05170 -0.93920 D6 1.10701 0.00051 0.00000 0.03718 0.03734 1.14435 D7 -1.03650 0.00018 0.00000 -0.00799 -0.00767 -1.04416 D8 1.04088 0.00047 0.00000 -0.01497 -0.01465 1.02623 D9 3.13879 0.00039 0.00000 -0.02932 -0.02902 3.10977 D10 -0.14652 0.00114 0.00000 0.59345 0.59617 0.44965 D11 -2.29701 0.00119 0.00000 0.48607 0.48297 -1.81404 D12 1.98991 0.00061 0.00000 0.53249 0.53288 2.52278 D13 -0.79642 -0.00012 0.00000 -0.11395 -0.11425 -0.91066 D14 2.49170 -0.00009 0.00000 -0.08423 -0.08457 2.40713 D15 1.36634 -0.00003 0.00000 0.02682 0.02759 1.39393 D16 -1.62873 -0.00000 0.00000 0.05654 0.05727 -1.57146 D17 -2.87885 -0.00028 0.00000 -0.04822 -0.04863 -2.92748 D18 0.40926 -0.00025 0.00000 -0.01850 -0.01895 0.39031 D19 -3.12632 -0.00005 0.00000 0.02280 0.02274 -3.10358 D20 0.00351 0.00001 0.00000 0.00096 0.00092 0.00443 D21 0.01258 -0.00001 0.00000 0.02725 0.02719 0.03977 D22 -3.14078 0.00005 0.00000 0.00542 0.00536 -3.13541 D23 -0.00102 0.00004 0.00000 -0.00583 -0.00581 -0.00683 D24 3.13006 0.00005 0.00000 0.03041 0.03033 -3.12280 D25 -3.14021 0.00001 0.00000 -0.00979 -0.00980 3.13318 D26 -0.00913 0.00002 0.00000 0.02646 0.02634 0.01721 D27 3.13414 0.00008 0.00000 -0.00764 -0.00762 3.12652 D28 -0.00943 0.00006 0.00000 -0.01763 -0.01765 -0.02708 D29 0.00316 0.00003 0.00000 0.01208 0.01214 0.01530 D30 -3.14042 -0.00000 0.00000 0.00209 0.00211 -3.13830 D31 3.13203 -0.00001 0.00000 0.00154 0.00157 3.13360 D32 0.00447 -0.00004 0.00000 0.00903 0.00903 0.01350 D33 -0.01790 0.00003 0.00000 -0.01400 -0.01405 -0.03196 D34 3.13772 -0.00000 0.00000 -0.00651 -0.00660 3.13113 D35 0.01265 -0.00008 0.00000 -0.00501 -0.00501 0.00765 D36 -3.12713 -0.00005 0.00000 0.00410 0.00410 -3.12303 D37 -3.04184 0.00008 0.00000 0.02024 0.02010 -3.02174 D38 -0.02492 0.00010 0.00000 -0.00434 -0.00431 -0.02923 D39 3.03349 -0.00007 0.00000 -0.01617 -0.01627 3.01722 D40 -0.12185 -0.00004 0.00000 -0.02352 -0.02359 -0.14544 D41 0.02698 -0.00009 0.00000 0.01201 0.01202 0.03901 D42 -3.12835 -0.00006 0.00000 0.00465 0.00470 -3.12365 D43 -0.01465 0.00002 0.00000 -0.01353 -0.01353 -0.02817 D44 -3.13970 -0.00003 0.00000 -0.00468 -0.00472 3.13877 D45 0.01682 0.00004 0.00000 0.00802 0.00795 0.02477 D46 -3.13280 -0.00007 0.00000 -0.01409 -0.01405 3.13634 D47 -0.01021 -0.00007 0.00000 0.00131 0.00133 -0.00888 D48 -3.14125 -0.00008 0.00000 -0.03499 -0.03511 3.10683 D49 3.13856 0.00003 0.00000 0.02117 0.02125 -3.12337 D50 0.00753 0.00002 0.00000 -0.01513 -0.01520 -0.00767 D51 0.17819 -0.00016 0.00000 -0.03873 -0.03868 0.13951 D52 -2.97066 -0.00026 0.00000 -0.05882 -0.05887 -3.02953 D53 -3.10545 -0.00005 0.00000 -0.01832 -0.01833 -3.12377 D54 0.04049 -0.00015 0.00000 -0.02410 -0.02409 0.01640 D55 0.00932 -0.00010 0.00000 -0.01364 -0.01365 -0.00432 D56 -3.09145 -0.00011 0.00000 -0.03555 -0.03555 -3.12700 D57 -3.13637 -0.00001 0.00000 -0.00821 -0.00820 3.13861 D58 0.04605 -0.00002 0.00000 -0.03011 -0.03011 0.01593 D59 2.12193 0.00004 0.00000 -0.07501 -0.07502 2.04691 D60 0.02295 0.00004 0.00000 -0.06894 -0.06893 -0.04598 D61 -2.07639 0.00006 0.00000 -0.06893 -0.06893 -2.14532 D62 -1.05867 0.00005 0.00000 -0.05408 -0.05408 -1.11275 D63 3.12554 0.00005 0.00000 -0.04800 -0.04800 3.07755 D64 1.02620 0.00007 0.00000 -0.04799 -0.04800 0.97821 D65 -2.18512 0.00008 0.00000 0.04657 0.04656 -2.13856 D66 2.00479 0.00007 0.00000 0.05016 0.05019 2.05497 D67 -0.09412 0.00011 0.00000 0.05834 0.05833 -0.03579 D68 0.99502 0.00008 0.00000 0.02588 0.02587 1.02089 D69 -1.09826 0.00007 0.00000 0.02948 0.02950 -1.06876 D70 3.08602 0.00011 0.00000 0.03765 0.03764 3.12366 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.710888 0.001800 NO RMS Displacement 0.094212 0.001200 NO Predicted change in Energy=-3.258208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.859908 -4.689065 0.709594 2 6 0 7.367425 -5.860515 1.528152 3 8 0 6.355632 -5.001652 -0.551266 4 6 0 4.495103 -0.810496 2.479634 5 6 0 4.798595 -2.197375 2.260323 6 6 0 4.207916 -3.442724 2.595783 7 7 0 4.902090 -4.422284 2.123600 8 7 0 5.960490 -3.863370 1.480967 9 6 0 5.904562 -2.525496 1.523341 10 7 0 6.801129 -1.673834 0.958114 11 6 0 6.524748 -0.423471 1.136147 12 7 0 5.444567 0.000200 1.854372 13 1 0 7.693211 -4.032872 0.515818 14 1 0 8.138989 -6.385278 0.973360 15 1 0 7.803209 -5.504974 2.453043 16 1 0 6.558404 -6.537662 1.778448 17 1 0 6.039634 -5.892785 -0.577848 18 7 0 7.292568 0.603951 0.659887 19 1 0 3.320993 -3.628612 3.165129 20 1 0 5.325462 0.983487 1.965843 21 8 0 3.589844 -0.325824 3.092606 22 6 0 8.254569 0.290496 -0.131336 23 7 0 9.093444 1.177038 -0.655188 24 1 0 8.431843 -0.733019 -0.413777 25 6 0 8.991660 2.597208 -0.379592 26 6 0 10.151220 0.768493 -1.557362 27 1 0 9.884957 2.943678 0.130274 28 1 0 8.134957 2.773528 0.246175 29 1 0 8.884864 3.145592 -1.309068 30 1 0 11.120684 1.073991 -1.176756 31 1 0 10.009346 1.224827 -2.530491 32 1 0 10.143976 -0.305184 -1.674923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516544 0.000000 3 O 1.393475 2.466851 0.000000 4 C 4.875310 5.887126 5.496700 0.000000 5 C 3.586404 4.533604 4.265368 1.436537 0.000000 6 C 3.484844 4.119230 4.116656 2.650394 1.418566 7 N 2.429740 2.915638 3.098928 3.652042 2.231507 8 N 1.444210 2.443416 2.362582 3.530543 2.175531 9 C 2.501180 3.641751 3.261718 2.417084 1.368930 10 N 3.026026 4.263089 3.681177 2.894501 2.445401 11 C 4.299951 5.515907 4.882182 2.464591 2.718476 12 N 5.030201 6.176713 5.624558 1.396303 2.326244 13 H 1.078209 2.114530 1.966296 4.946532 3.845927 14 H 2.140738 1.085579 2.723834 6.828248 5.509360 15 H 2.143628 1.082469 3.372638 5.743031 4.472702 16 H 2.156540 1.084293 2.797858 6.127749 4.708208 17 H 1.944041 2.489841 0.945875 6.128902 4.821976 18 N 5.310903 6.522945 5.810983 3.624631 4.077833 19 H 4.436004 4.902520 4.990577 3.128932 2.247314 20 H 6.009205 7.155526 6.574114 2.042511 3.237621 21 O 5.950625 6.881166 6.541463 1.195883 2.378334 22 C 5.239110 6.432407 5.638185 4.707752 4.883983 23 N 6.423588 7.567911 6.758892 5.909496 6.191333 24 H 4.402641 5.585275 4.748766 4.886282 4.742957 25 C 7.669451 8.821038 8.044923 6.325080 6.894851 26 C 6.764375 7.823916 6.979491 7.126163 7.212606 27 H 8.230754 9.263145 8.720602 6.975948 7.539139 28 H 7.584907 8.762379 8.015942 5.575133 6.316485 29 H 8.340102 9.563598 8.564395 7.019608 7.614817 30 H 7.411165 8.336118 7.746638 7.798642 7.904693 31 H 7.442529 8.582214 7.485719 7.723391 7.862270 32 H 5.974065 6.987892 6.137668 7.030324 6.902149 6 7 8 9 10 6 C 0.000000 7 N 1.290106 0.000000 8 N 2.119263 1.358518 0.000000 9 C 2.206819 2.227794 1.339713 0.000000 10 N 3.540577 3.538175 2.402939 1.359647 0.000000 11 C 4.076045 4.427029 3.502883 2.225547 1.292862 12 N 3.732656 4.463757 3.915709 2.588497 2.333652 13 H 4.101441 3.244528 1.990620 2.546871 2.560565 14 H 5.171482 3.956503 3.370986 4.493670 4.897735 15 H 4.147215 3.114040 2.652435 3.653287 4.232802 16 H 3.971331 2.708750 2.756417 4.073091 4.938490 17 H 4.407939 3.279360 2.891973 3.971382 4.553965 18 N 5.444111 5.754987 4.733451 3.530658 2.349203 19 H 1.070206 2.052941 3.139818 3.253792 4.561076 20 H 4.608370 5.424619 4.912269 3.583870 3.202260 21 O 3.216194 4.409302 4.553194 3.557958 4.084794 22 C 6.144063 6.207587 5.011678 4.023717 2.675441 23 N 7.468561 7.526056 6.307478 5.350114 3.998116 24 H 5.851625 5.701589 4.415511 3.654114 2.329474 25 C 8.259409 8.500812 7.374872 6.276418 4.982939 26 C 8.384857 8.249061 6.946065 6.194772 4.849298 27 H 8.893462 9.113710 7.972560 6.906232 5.613977 28 H 7.719074 8.108999 7.092350 5.889437 4.697338 29 H 8.973718 9.215120 8.090847 7.004711 5.719173 30 H 9.078499 8.931534 7.620278 6.888742 5.546781 31 H 9.039984 8.923815 7.640339 6.880968 5.555651 32 H 7.957380 7.671809 6.334184 5.755980 4.469979 11 12 13 14 15 11 C 0.000000 12 N 1.364601 0.000000 13 H 3.844202 4.807681 0.000000 14 H 6.178626 6.986446 2.437597 0.000000 15 H 5.402810 6.019016 2.435575 1.754179 0.000000 16 H 6.147928 6.632499 3.025888 1.780348 1.752445 17 H 5.752087 6.402895 2.718400 2.656330 3.528016 18 N 1.368198 2.281757 4.656328 7.047270 6.387106 19 H 4.965254 4.404081 5.128213 5.967927 4.911015 20 H 2.026380 0.996727 5.733469 7.949822 6.962523 21 O 3.528588 2.253778 6.100792 7.867840 6.707092 22 C 2.260208 3.453030 4.407430 6.767546 6.361620 23 N 3.516918 4.582264 5.520423 7.794343 7.481651 24 H 2.476912 3.821770 3.506958 5.827345 5.602267 25 C 4.184210 4.931218 6.815107 9.123738 8.664964 26 C 4.671944 5.863683 5.778666 7.850483 7.807233 27 H 4.862147 5.599432 7.322885 9.528307 9.006035 28 H 3.688580 4.185193 6.826048 9.187630 8.574026 29 H 4.928228 5.633514 7.502039 9.828698 9.495038 30 H 5.358595 6.523731 6.379062 8.315901 8.213639 31 H 5.320107 6.447010 6.502913 8.584224 8.659842 32 H 4.584203 5.885034 4.970036 6.928270 7.039682 16 17 18 19 20 16 H 0.000000 17 H 2.497423 0.000000 18 N 7.265866 6.731226 0.000000 19 H 4.567963 5.150473 6.321727 0.000000 20 H 7.623841 7.366378 2.391459 5.169878 0.000000 21 O 7.009014 7.103855 4.526894 3.314505 2.448727 22 C 7.290267 6.583181 1.284420 7.110996 3.668524 23 N 8.477359 7.701567 2.302392 8.426761 4.594013 24 H 6.481474 5.689707 2.058687 6.878504 4.273007 25 C 9.696583 8.990758 2.817890 9.136867 4.641785 26 C 8.798629 7.889056 3.621486 9.396194 5.978891 27 H 10.182252 9.662868 3.532039 9.771948 5.291565 28 H 9.567217 8.954014 2.363862 8.525371 3.748969 29 H 10.426437 9.503803 3.587775 9.841999 5.298026 30 H 9.353337 8.643595 4.271846 10.089679 6.593082 31 H 9.525345 8.380443 4.236140 10.036435 6.497233 32 H 7.976584 7.019294 3.795839 9.001354 6.175268 21 22 23 24 25 21 O 0.000000 22 C 5.703798 0.000000 23 N 6.825993 1.328191 0.000000 24 H 5.992119 1.076467 2.035759 0.000000 25 C 7.055487 2.434308 1.450240 3.377125 0.000000 26 C 8.116119 2.420602 1.449039 2.553151 2.464938 27 H 7.687231 3.125057 2.089129 3.990693 1.085351 28 H 6.194047 2.514413 2.068800 3.580440 1.075459 29 H 7.711206 3.152126 2.084771 4.006295 1.084461 30 H 8.769293 3.149823 2.095795 3.328257 2.736495 31 H 8.673739 3.115792 2.087563 3.286663 2.746904 32 H 8.104715 2.511445 2.083377 2.169086 3.380768 26 27 28 29 30 26 C 0.000000 27 H 2.765943 0.000000 28 H 3.367228 1.762068 0.000000 29 H 2.704793 1.764274 1.766231 0.000000 30 H 1.085381 2.594432 3.718565 3.050890 0.000000 31 H 1.084135 3.170109 3.690757 2.538833 1.757960 32 H 1.080118 3.725712 4.147920 3.691486 1.761889 31 32 31 H 0.000000 32 H 1.758139 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257618 -2.059745 -0.022463 2 6 0 3.221775 -2.669600 -1.021655 3 8 0 2.357410 -2.532093 1.284709 4 6 0 0.823070 2.599198 0.048035 5 6 0 1.732239 1.487876 0.003157 6 6 0 3.139423 1.311215 0.033990 7 7 0 3.446393 0.059321 -0.019916 8 7 0 2.271001 -0.617515 -0.096854 9 6 0 1.224515 0.217882 -0.054316 10 7 0 -0.085144 -0.145655 -0.090031 11 6 0 -0.909726 0.848420 -0.031975 12 7 0 -0.498209 2.148069 0.028854 13 1 0 1.255724 -2.313908 -0.329293 14 1 0 3.095091 -3.747629 -1.038558 15 1 0 3.013795 -2.292434 -2.014747 16 1 0 4.246792 -2.415693 -0.775558 17 1 0 3.227533 -2.858411 1.461010 18 7 0 -2.271066 0.714308 -0.059019 19 1 0 3.904617 2.057833 0.082795 20 1 0 -1.203715 2.852053 0.040391 21 8 0 1.066128 3.769204 0.094334 22 6 0 -2.737616 -0.480274 0.011966 23 7 0 -4.034296 -0.765793 -0.022540 24 1 0 -2.082149 -1.329203 0.103966 25 6 0 -5.051168 0.261535 -0.139857 26 6 0 -4.505600 -2.132238 0.079515 27 1 0 -5.607116 0.133045 -1.063111 28 1 0 -4.577172 1.226903 -0.142472 29 1 0 -5.739954 0.194424 0.695084 30 1 0 -5.106523 -2.397351 -0.784579 31 1 0 -5.116312 -2.251521 0.967295 32 1 0 -3.666851 -2.809769 0.143597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5801374 0.2607997 0.1866949 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.3393259365 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.000446 -0.000940 0.003973 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.262678479 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016892909 0.019157414 -0.001607792 2 6 -0.004826448 -0.004843443 -0.002436282 3 8 0.000863809 -0.005425882 0.004923845 4 6 0.000686566 -0.004751377 0.000063231 5 6 -0.008488151 0.003522103 0.002807058 6 6 0.000484095 -0.000239124 0.001830156 7 7 -0.000913145 0.001458352 0.000089176 8 7 -0.004692500 -0.007450945 -0.004244528 9 6 0.009176263 -0.001396352 -0.004537755 10 7 -0.002256221 -0.004471340 -0.000556264 11 6 -0.000650438 -0.001919320 0.004824295 12 7 0.004621243 0.001735808 -0.002923468 13 1 0.001187987 0.000440351 -0.000737207 14 1 -0.002219110 -0.001176242 -0.000672220 15 1 -0.000788985 0.001121393 -0.000010936 16 1 0.001515921 -0.001603562 -0.000424750 17 1 -0.004585574 -0.000776977 0.002401746 18 7 -0.002061442 0.003030448 -0.000331027 19 1 -0.000542647 0.000653111 0.000059600 20 1 0.000267545 0.000884853 -0.001044578 21 8 -0.003293225 0.002915844 0.002014924 22 6 0.001068796 0.001293780 0.000349609 23 7 -0.000045493 -0.001742751 0.000209299 24 1 0.000568071 -0.000388822 -0.000725715 25 6 -0.000251481 -0.000610657 0.001352329 26 6 -0.001282514 0.000545541 -0.000005834 27 1 0.000082176 -0.000098159 -0.000553540 28 1 -0.000489802 0.000886682 0.000013100 29 1 -0.000051142 0.000148816 -0.000011470 30 1 -0.000834219 -0.000438329 0.000794094 31 1 0.000216162 -0.000035818 -0.000803094 32 1 0.000640996 -0.000425396 -0.000106000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019157414 RMS 0.003637676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009002810 RMS 0.001916497 Search for a local minimum. Step number 44 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 DE= -1.02D-03 DEPred=-3.26D-03 R= 3.14D-01 Trust test= 3.14D-01 RLast= 1.00D+00 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00213 0.00262 0.00415 0.00574 Eigenvalues --- 0.00897 0.01134 0.01313 0.01432 0.01596 Eigenvalues --- 0.01748 0.02056 0.02129 0.02331 0.02641 Eigenvalues --- 0.03710 0.04405 0.05325 0.05469 0.05575 Eigenvalues --- 0.05719 0.06351 0.06582 0.07455 0.07475 Eigenvalues --- 0.07639 0.07697 0.08408 0.09371 0.10614 Eigenvalues --- 0.15546 0.15772 0.15858 0.15913 0.16001 Eigenvalues --- 0.16034 0.16051 0.16142 0.16279 0.16413 Eigenvalues --- 0.16790 0.17250 0.18015 0.18187 0.22450 Eigenvalues --- 0.22617 0.23800 0.24167 0.24688 0.24954 Eigenvalues --- 0.25103 0.25594 0.26754 0.27499 0.27891 Eigenvalues --- 0.28957 0.33288 0.33442 0.33497 0.33606 Eigenvalues --- 0.33740 0.33920 0.33972 0.34039 0.34082 Eigenvalues --- 0.34162 0.34326 0.34820 0.36059 0.36429 Eigenvalues --- 0.37027 0.37623 0.37763 0.39320 0.40918 Eigenvalues --- 0.41738 0.44893 0.46777 0.47793 0.48022 Eigenvalues --- 0.49408 0.50461 0.51913 0.53030 0.64112 Eigenvalues --- 0.68370 0.71636 0.81562 0.86503 1.10792 RFO step: Lambda=-3.36869102D-03 EMin= 5.19309930D-05 Quartic linear search produced a step of -0.16898. Iteration 1 RMS(Cart)= 0.03825063 RMS(Int)= 0.01474391 Iteration 2 RMS(Cart)= 0.01372101 RMS(Int)= 0.00079304 Iteration 3 RMS(Cart)= 0.00079509 RMS(Int)= 0.00014212 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00014211 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86585 0.00099 0.00111 -0.00052 0.00059 2.86645 R2 2.63329 -0.00389 0.00173 -0.00609 -0.00436 2.62892 R3 2.72916 0.00030 -0.00159 0.01322 0.01163 2.74079 R4 2.03752 0.00132 0.00073 -0.00487 -0.00414 2.03338 R5 2.05145 -0.00067 0.00044 -0.00363 -0.00320 2.04825 R6 2.04557 0.00004 0.00005 0.00024 0.00028 2.04585 R7 2.04902 -0.00023 -0.00068 0.00129 0.00062 2.04963 R8 1.78744 0.00220 -0.00005 0.00046 0.00041 1.78786 R9 2.71466 -0.00029 -0.00070 -0.00122 -0.00193 2.71273 R10 2.63863 0.00259 0.00156 0.00144 0.00301 2.64164 R11 2.25989 0.00471 0.00071 0.00034 0.00106 2.26095 R12 2.68070 -0.00095 -0.00014 -0.00237 -0.00251 2.67819 R13 2.58690 0.00900 0.00322 0.00642 0.00963 2.59654 R14 2.43795 0.00151 -0.00015 0.00159 0.00144 2.43939 R15 2.02240 0.00037 0.00013 0.00043 0.00056 2.02296 R16 2.56723 0.00222 0.00058 -0.00003 0.00054 2.56777 R17 2.53169 -0.00085 -0.00038 -0.00438 -0.00476 2.52693 R18 2.56936 -0.00408 -0.00153 -0.00252 -0.00406 2.56530 R19 2.44315 0.00191 0.00066 0.00149 0.00215 2.44531 R20 2.57872 -0.00335 -0.00166 -0.00175 -0.00340 2.57532 R21 2.58552 0.00019 0.00046 -0.00102 -0.00056 2.58496 R22 1.88354 0.00072 0.00020 0.00030 0.00050 1.88404 R23 2.42720 -0.00039 0.00000 0.00051 0.00052 2.42772 R24 2.50992 -0.00280 -0.00041 -0.00448 -0.00489 2.50503 R25 2.03423 0.00065 0.00033 0.00044 0.00076 2.03499 R26 2.74056 0.00052 0.00022 0.00032 0.00054 2.74110 R27 2.73829 -0.00074 -0.00033 -0.00045 -0.00078 2.73751 R28 2.05102 -0.00022 -0.00017 -0.00010 -0.00027 2.05075 R29 2.03232 0.00054 0.00017 -0.00001 0.00016 2.03248 R30 2.04933 0.00009 0.00019 -0.00019 -0.00000 2.04933 R31 2.05107 -0.00059 -0.00028 -0.00096 -0.00124 2.04983 R32 2.04872 0.00068 0.00032 0.00057 0.00089 2.04961 R33 2.04113 0.00043 0.00022 0.00040 0.00062 2.04175 A1 2.02218 -0.00727 -0.01063 -0.02421 -0.03425 1.98794 A2 1.94095 0.00245 -0.00036 -0.01162 -0.01115 1.92980 A3 1.88438 0.00191 0.00652 0.00960 0.01591 1.90029 A4 1.96726 -0.00174 -0.01217 0.03324 0.02121 1.98848 A5 1.82719 0.00379 0.01295 -0.02749 -0.01519 1.81200 A6 1.80221 0.00237 0.00630 0.02441 0.03051 1.83272 A7 1.91283 -0.00025 0.00021 -0.00696 -0.00676 1.90607 A8 1.92005 -0.00176 0.00132 0.00396 0.00528 1.92533 A9 1.93617 0.00245 -0.00101 0.00134 0.00032 1.93649 A10 1.88525 0.00153 0.00020 0.01356 0.01376 1.89902 A11 1.92452 -0.00200 -0.00247 -0.00414 -0.00663 1.91789 A12 1.88417 -0.00001 0.00178 -0.00735 -0.00556 1.87860 A13 1.93656 -0.00215 -0.00113 0.00334 0.00222 1.93878 A14 1.92678 -0.00160 -0.00093 -0.00148 -0.00240 1.92437 A15 2.25164 0.00205 0.00173 0.00270 0.00441 2.25606 A16 2.10477 -0.00044 -0.00079 -0.00121 -0.00201 2.10275 A17 2.37962 0.00093 0.00072 0.00092 0.00164 2.38126 A18 2.07634 0.00035 0.00033 0.00054 0.00087 2.07720 A19 1.82688 -0.00127 -0.00100 -0.00137 -0.00236 1.82452 A20 1.93475 -0.00039 0.00081 -0.00181 -0.00100 1.93375 A21 2.24384 -0.00053 -0.00099 -0.00081 -0.00180 2.24204 A22 2.10453 0.00093 0.00019 0.00266 0.00285 2.10738 A23 1.85455 0.00286 0.00017 0.00364 0.00381 1.85836 A24 2.09744 0.00184 0.00171 -0.00151 0.00022 2.09765 A25 2.23171 0.00021 -0.00112 0.00292 0.00182 2.23353 A26 1.94267 -0.00203 0.00001 -0.00273 -0.00271 1.93996 A27 1.86515 0.00084 0.00008 0.00232 0.00239 1.86754 A28 2.22233 -0.00062 0.00007 -0.00016 -0.00009 2.22225 A29 2.19549 -0.00021 -0.00013 -0.00212 -0.00224 2.19324 A30 1.99060 -0.00140 -0.00100 -0.00136 -0.00235 1.98825 A31 2.14357 0.00292 0.00137 0.00162 0.00298 2.14655 A32 2.16319 0.00213 0.00067 0.00064 0.00127 2.16445 A33 1.97609 -0.00502 -0.00198 -0.00193 -0.00396 1.97213 A34 2.20643 0.00036 0.00019 0.00093 0.00111 2.20754 A35 2.02800 0.00071 0.00108 0.00016 0.00120 2.02919 A36 2.04850 -0.00106 -0.00123 -0.00079 -0.00206 2.04644 A37 2.03923 -0.00067 -0.00053 -0.00495 -0.00548 2.03375 A38 2.15690 -0.00061 -0.00001 -0.00002 -0.00004 2.15686 A39 2.11415 0.00105 0.00057 0.00125 0.00181 2.11597 A40 2.01214 -0.00044 -0.00055 -0.00122 -0.00178 2.01036 A41 2.13455 -0.00026 -0.00003 0.00016 0.00014 2.13469 A42 2.11580 -0.00030 -0.00006 -0.00088 -0.00094 2.11486 A43 2.03269 0.00056 0.00000 0.00069 0.00070 2.03339 A44 1.92209 -0.00038 -0.00091 0.00086 -0.00005 1.92204 A45 1.90396 0.00127 0.00112 0.00225 0.00337 1.90733 A46 1.91689 -0.00013 0.00041 -0.00321 -0.00280 1.91409 A47 1.90705 -0.00001 0.00073 0.00137 0.00209 1.90914 A48 1.89892 -0.00018 -0.00058 -0.00093 -0.00152 1.89740 A49 1.91490 -0.00058 -0.00077 -0.00034 -0.00110 1.91380 A50 1.93301 -0.00158 -0.00167 -0.00499 -0.00666 1.92634 A51 1.92266 0.00098 0.00140 0.00421 0.00561 1.92828 A52 1.92104 0.00077 0.00058 0.00089 0.00147 1.92251 A53 1.88933 0.00045 0.00063 0.00149 0.00212 1.89145 A54 1.90069 -0.00023 -0.00104 -0.00213 -0.00317 1.89752 A55 1.89635 -0.00040 0.00009 0.00056 0.00064 1.89699 D1 0.99729 0.00219 0.01551 -0.04956 -0.03417 0.96312 D2 3.06768 0.00284 0.01669 -0.03482 -0.01825 3.04943 D3 -1.13196 0.00325 0.01912 -0.04056 -0.02157 -1.15353 D4 -3.00959 -0.00467 -0.00992 -0.03513 -0.04493 -3.05452 D5 -0.93920 -0.00402 -0.00874 -0.02039 -0.02901 -0.96821 D6 1.14435 -0.00361 -0.00631 -0.02613 -0.03233 1.11202 D7 -1.04416 0.00046 0.00130 -0.00674 -0.00543 -1.04959 D8 1.02623 0.00112 0.00248 0.00801 0.01049 1.03672 D9 3.10977 0.00153 0.00490 0.00227 0.00717 3.11695 D10 0.44965 0.00058 -0.10074 0.39683 0.29529 0.74494 D11 -1.81404 0.00559 -0.08161 0.40422 0.32314 -1.49091 D12 2.52278 0.00150 -0.09004 0.37595 0.28619 2.80897 D13 -0.91066 0.00465 0.01930 0.00994 0.02938 -0.88128 D14 2.40713 0.00468 0.01429 0.02032 0.03476 2.44189 D15 1.39393 -0.00493 -0.00466 -0.00488 -0.00995 1.38398 D16 -1.57146 -0.00490 -0.00968 0.00550 -0.00457 -1.57603 D17 -2.92748 0.00004 0.00822 -0.00927 -0.00080 -2.92828 D18 0.39031 0.00008 0.00320 0.00111 0.00458 0.39489 D19 -3.10358 -0.00033 -0.00384 -0.00364 -0.00749 -3.11107 D20 0.00443 -0.00002 -0.00016 0.00039 0.00023 0.00466 D21 0.03977 -0.00048 -0.00459 -0.00785 -0.01245 0.02732 D22 -3.13541 -0.00017 -0.00091 -0.00381 -0.00473 -3.14014 D23 -0.00683 -0.00015 0.00098 -0.00026 0.00073 -0.00610 D24 -3.12280 -0.00049 -0.00512 -0.01466 -0.01978 3.14061 D25 3.13318 -0.00001 0.00166 0.00354 0.00519 3.13837 D26 0.01721 -0.00035 -0.00445 -0.01086 -0.01532 0.00189 D27 3.12652 -0.00023 0.00129 0.00076 0.00205 3.12858 D28 -0.02708 0.00029 0.00298 0.00541 0.00839 -0.01869 D29 0.01530 -0.00053 -0.00205 -0.00291 -0.00495 0.01035 D30 -3.13830 -0.00001 -0.00036 0.00174 0.00138 -3.13692 D31 3.13360 0.00019 -0.00027 -0.00059 -0.00085 3.13275 D32 0.01350 -0.00012 -0.00153 -0.00252 -0.00404 0.00946 D33 -0.03196 0.00044 0.00237 0.00232 0.00470 -0.02725 D34 3.13113 0.00013 0.00111 0.00039 0.00151 3.13264 D35 0.00765 0.00031 0.00085 0.00213 0.00298 0.01062 D36 -3.12303 -0.00015 -0.00069 -0.00207 -0.00276 -3.12580 D37 -3.02174 -0.00014 -0.00340 0.00767 0.00429 -3.01745 D38 -0.02923 -0.00003 0.00073 -0.00059 0.00014 -0.02910 D39 3.01722 -0.00008 0.00275 -0.01085 -0.00808 3.00914 D40 -0.14544 0.00022 0.00399 -0.00893 -0.00492 -0.15036 D41 0.03901 -0.00035 -0.00203 -0.00127 -0.00330 0.03571 D42 -3.12365 -0.00005 -0.00079 0.00065 -0.00014 -3.12379 D43 -0.02817 0.00045 0.00229 0.00419 0.00647 -0.02170 D44 3.13877 0.00008 0.00080 0.00186 0.00266 3.14143 D45 0.02477 -0.00054 -0.00134 -0.00378 -0.00513 0.01964 D46 3.13634 0.00076 0.00237 0.01073 0.01312 -3.13373 D47 -0.00888 0.00048 -0.00023 0.00218 0.00195 -0.00693 D48 3.10683 0.00085 0.00593 0.01674 0.02268 3.12951 D49 -3.12337 -0.00079 -0.00359 -0.01096 -0.01455 -3.13792 D50 -0.00767 -0.00043 0.00257 0.00361 0.00618 -0.00149 D51 0.13951 -0.00053 0.00654 0.01638 0.02292 0.16243 D52 -3.02953 0.00077 0.00995 0.02970 0.03964 -2.98989 D53 -3.12377 0.00005 0.00310 -0.00127 0.00182 -3.12195 D54 0.01640 0.00031 0.00407 -0.00079 0.00328 0.01968 D55 -0.00432 0.00030 0.00231 0.00986 0.01216 0.00784 D56 -3.12700 0.00018 0.00601 0.01177 0.01778 -3.10922 D57 3.13861 0.00006 0.00139 0.00940 0.01079 -3.13379 D58 0.01593 -0.00006 0.00509 0.01131 0.01640 0.03234 D59 2.04691 0.00036 0.01268 -0.00765 0.00503 2.05194 D60 -0.04598 -0.00018 0.01165 -0.01125 0.00039 -0.04559 D61 -2.14532 -0.00018 0.01165 -0.01028 0.00137 -2.14395 D62 -1.11275 0.00047 0.00914 -0.00949 -0.00036 -1.11311 D63 3.07755 -0.00007 0.00811 -0.01310 -0.00499 3.07255 D64 0.97821 -0.00007 0.00811 -0.01212 -0.00401 0.97420 D65 -2.13856 0.00045 -0.00787 -0.01994 -0.02781 -2.16637 D66 2.05497 0.00026 -0.00848 -0.02132 -0.02979 2.02518 D67 -0.03579 -0.00036 -0.00986 -0.02524 -0.03510 -0.07089 D68 1.02089 0.00034 -0.00437 -0.01812 -0.02250 0.99838 D69 -1.06876 0.00015 -0.00498 -0.01951 -0.02449 -1.09325 D70 3.12366 -0.00046 -0.00636 -0.02343 -0.02979 3.09387 Item Value Threshold Converged? Maximum Force 0.009003 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.269144 0.001800 NO RMS Displacement 0.045797 0.001200 NO Predicted change in Energy=-2.410929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.909129 -4.688674 0.724684 2 6 0 7.363675 -5.878023 1.549121 3 8 0 6.447087 -5.025536 -0.543537 4 6 0 4.484721 -0.816959 2.451983 5 6 0 4.798778 -2.201603 2.240241 6 6 0 4.212289 -3.449437 2.568128 7 7 0 4.922674 -4.424519 2.108881 8 7 0 5.991052 -3.862555 1.485089 9 6 0 5.926242 -2.527553 1.525726 10 7 0 6.828317 -1.674304 0.977063 11 6 0 6.542214 -0.424538 1.152180 12 7 0 5.446955 -0.004180 1.845676 13 1 0 7.757179 -4.055786 0.529556 14 1 0 8.113786 -6.430323 0.994947 15 1 0 7.795817 -5.544191 2.483934 16 1 0 6.528017 -6.527341 1.786740 17 1 0 5.897209 -5.794785 -0.512215 18 7 0 7.303798 0.608427 0.678751 19 1 0 3.314060 -3.638746 3.118873 20 1 0 5.314521 0.979721 1.937280 21 8 0 3.562978 -0.330908 3.039877 22 6 0 8.254121 0.297790 -0.127987 23 7 0 9.089388 1.183409 -0.652613 24 1 0 8.422967 -0.723407 -0.425140 25 6 0 9.008159 2.599699 -0.350043 26 6 0 10.118788 0.780335 -1.588769 27 1 0 9.917428 2.929070 0.142322 28 1 0 8.167494 2.777000 0.296980 29 1 0 8.886424 3.162839 -1.268795 30 1 0 11.095092 1.092793 -1.234056 31 1 0 9.947006 1.232418 -2.559587 32 1 0 10.118637 -0.294131 -1.702290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516859 0.000000 3 O 1.391166 2.438460 0.000000 4 C 4.883799 5.892190 5.525952 0.000000 5 C 3.596668 4.535682 4.294292 1.435516 0.000000 6 C 3.493844 4.107023 4.142568 2.649084 1.417239 7 N 2.435525 2.895598 3.117752 3.650207 2.230238 8 N 1.450364 2.439325 2.382397 3.532644 2.179572 9 C 2.505630 3.645876 3.285277 2.421171 1.374028 10 N 3.025996 4.276109 3.699772 2.898771 2.447998 11 C 4.301191 5.529273 4.904456 2.465109 2.716875 12 N 5.033792 6.185774 5.650011 1.397896 2.324755 13 H 1.076017 2.124831 1.951483 4.989460 3.888005 14 H 2.134849 1.083887 2.668004 6.841266 5.515624 15 H 2.147810 1.082619 3.354647 5.771577 4.496057 16 H 2.157291 1.084620 2.773474 6.101317 4.680592 17 H 1.943549 2.531118 0.946092 5.963250 4.657631 18 N 5.311982 6.544857 5.828334 3.622606 4.075494 19 H 4.445112 4.886498 5.015206 3.126927 2.245387 20 H 6.011977 7.167870 6.595474 2.044883 3.237067 21 O 5.962128 6.887534 6.572554 1.196443 2.380361 22 C 5.234584 6.461134 5.637007 4.701838 4.877998 23 N 6.413410 7.595363 6.748678 5.902792 6.183547 24 H 4.397402 5.620487 4.735656 4.878152 4.735406 25 C 7.660375 8.842111 8.046163 6.323479 6.890643 26 C 6.750114 7.859436 6.948528 7.114895 7.201096 27 H 8.210910 9.277157 8.705713 6.991536 7.544909 28 H 7.583054 8.781993 8.034042 5.578835 6.317516 29 H 8.338460 9.591486 8.574722 7.004140 7.602594 30 H 7.401643 8.382233 7.714579 7.805834 7.909954 31 H 7.421217 8.608917 7.448213 7.691055 7.831673 32 H 5.958453 7.024340 6.099934 7.019427 6.890785 6 7 8 9 10 6 C 0.000000 7 N 1.290868 0.000000 8 N 2.123120 1.358805 0.000000 9 C 2.207738 2.223893 1.337192 0.000000 10 N 3.539235 3.532162 2.397404 1.357499 0.000000 11 C 4.072281 4.420185 3.497795 2.222978 1.294001 12 N 3.730433 4.459097 3.913199 2.588339 2.334945 13 H 4.133967 3.265678 2.017322 2.584605 2.595092 14 H 5.155799 3.930304 3.367443 4.505407 4.926709 15 H 4.151718 3.106329 2.661347 3.676082 4.264123 16 H 3.930224 2.665100 2.735034 4.053216 4.929272 17 H 4.222337 3.114080 2.780565 3.850825 4.479204 18 N 5.439984 5.748527 4.728970 3.528370 2.350730 19 H 1.070502 2.055520 3.144142 3.255206 4.560306 20 H 4.607638 5.421144 4.910174 3.583930 3.202725 21 O 3.220151 4.412842 4.559105 3.564116 4.089298 22 C 6.135727 6.196960 5.003195 4.017007 2.672678 23 N 7.458051 7.512404 6.295332 5.340589 3.991843 24 H 5.841292 5.689599 4.406522 3.646156 2.326647 25 C 8.252765 8.489825 7.364195 6.269404 4.977954 26 C 8.370035 8.231811 6.931322 6.182203 4.841068 27 H 8.894858 9.104405 7.958996 6.900588 5.606287 28 H 7.718178 8.103932 7.087467 5.888235 4.697874 29 H 8.960564 9.202609 8.082278 6.996613 5.716436 30 H 9.080828 8.928309 7.615803 6.887693 5.545380 31 H 9.005565 8.890412 7.613653 6.855195 5.539236 32 H 7.942127 7.653964 6.319019 5.743208 4.462064 11 12 13 14 15 11 C 0.000000 12 N 1.362802 0.000000 13 H 3.879403 4.846114 0.000000 14 H 6.209994 7.009354 2.445850 0.000000 15 H 5.436538 6.051136 2.456916 1.761651 0.000000 16 H 6.135721 6.612397 3.033139 1.775109 1.749280 17 H 5.659134 6.268452 2.751162 2.754753 3.555899 18 N 1.367904 2.277030 4.688571 7.092253 6.430822 19 H 4.961855 4.402312 5.159438 5.944858 4.911214 20 H 2.023748 0.996991 5.771014 7.977006 7.001221 21 O 3.528175 2.254382 6.145548 7.880003 6.738273 22 C 2.256371 3.444809 4.430907 6.822622 6.415677 23 N 3.511533 4.573744 5.533667 7.850807 7.534710 24 H 2.472750 3.811894 3.529797 5.889069 5.665332 25 C 4.181335 4.927833 6.828919 9.173342 8.707706 26 C 4.664375 5.851230 5.783819 7.917652 7.872911 27 H 4.864007 5.611639 7.321533 9.569657 9.043259 28 H 3.690900 4.187452 6.849045 9.233896 8.611802 29 H 4.921962 5.617819 7.524481 9.886873 9.543835 30 H 5.359581 6.526067 6.384345 8.393683 8.292058 31 H 5.302388 6.417630 6.504094 8.643668 8.717060 32 H 4.577751 5.873393 4.970682 6.996240 7.105146 16 17 18 19 20 16 H 0.000000 17 H 2.493943 0.000000 18 N 7.262827 6.663183 0.000000 19 H 4.521955 4.950350 6.317491 0.000000 20 H 7.605999 7.227274 2.383061 5.169937 0.000000 21 O 6.982663 6.922423 4.522279 3.318131 2.449770 22 C 7.295753 6.543862 1.284692 7.102297 3.656721 23 N 8.483320 7.674953 2.300319 8.416158 4.582429 24 H 6.493758 5.666208 2.060314 6.867326 4.259590 25 C 9.696381 8.953864 2.815746 9.130955 4.636716 26 C 8.814183 7.887515 3.618752 9.380538 5.962697 27 H 10.179191 9.627888 3.536128 9.777553 5.311176 28 H 9.564414 8.904184 2.365255 8.525298 3.749700 29 H 10.430626 9.473482 3.580875 9.826721 5.272894 30 H 9.383487 8.658971 4.274032 10.093559 6.594327 31 H 9.528583 8.365056 4.226434 9.998456 6.461082 32 H 7.994923 7.035193 3.795693 8.985118 6.160252 21 22 23 24 25 21 O 0.000000 22 C 5.695388 0.000000 23 N 6.816807 1.325604 0.000000 24 H 5.981629 1.076871 2.032685 0.000000 25 C 7.051951 2.432420 1.450526 3.375074 0.000000 26 C 8.101720 2.417378 1.448627 2.547760 2.465365 27 H 7.707290 3.124627 2.089236 3.986981 1.085209 28 H 6.195494 2.516860 2.071508 3.583235 1.075542 29 H 7.688303 3.147977 2.083032 4.003681 1.084460 30 H 8.776456 3.150641 2.090247 3.330643 2.721678 31 H 8.634454 3.106777 2.091521 3.271668 2.762784 32 H 8.091117 2.511020 2.084298 2.165800 3.381713 26 27 28 29 30 26 C 0.000000 27 H 2.766638 0.000000 28 H 3.369015 1.763324 0.000000 29 H 2.701376 1.763199 1.765611 0.000000 30 H 1.084722 2.579384 3.708294 3.027294 0.000000 31 H 1.084608 3.190583 3.703021 2.552941 1.759156 32 H 1.080446 3.719154 4.151612 3.695526 1.759621 31 32 31 H 0.000000 32 H 1.759194 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254272 -2.062604 -0.040330 2 6 0 3.265538 -2.647087 -1.008101 3 8 0 2.352050 -2.569609 1.251462 4 6 0 0.813002 2.602573 0.061500 5 6 0 1.724252 1.494379 0.014202 6 6 0 3.130020 1.318443 0.052014 7 7 0 3.437059 0.066239 -0.011643 8 7 0 2.264441 -0.613765 -0.106041 9 6 0 1.219062 0.219044 -0.064895 10 7 0 -0.087097 -0.147172 -0.116264 11 6 0 -0.913360 0.847035 -0.059006 12 7 0 -0.507444 2.145508 0.021185 13 1 0 1.265798 -2.348842 -0.354653 14 1 0 3.178309 -3.727456 -1.005735 15 1 0 3.079359 -2.284122 -2.010926 16 1 0 4.274850 -2.357832 -0.736035 17 1 0 3.255806 -2.637383 1.522980 18 7 0 -2.274456 0.713318 -0.085440 19 1 0 3.893097 2.066353 0.117741 20 1 0 -1.217450 2.844821 0.050257 21 8 0 1.047991 3.773759 0.129154 22 6 0 -2.735580 -0.481670 0.013567 23 7 0 -4.028242 -0.773669 -0.017839 24 1 0 -2.077694 -1.326239 0.129928 25 6 0 -5.049265 0.244046 -0.178443 26 6 0 -4.493069 -2.136777 0.138342 27 1 0 -5.602427 0.076320 -1.096897 28 1 0 -4.582831 1.212518 -0.214407 29 1 0 -5.740258 0.202800 0.656350 30 1 0 -5.108351 -2.425126 -0.707179 31 1 0 -5.085659 -2.234552 1.041477 32 1 0 -3.651929 -2.811961 0.201369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5796441 0.2611201 0.1866942 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.4846318775 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000270 0.000459 -0.001706 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.265533852 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012132035 0.008645411 0.000721610 2 6 -0.003702902 -0.003395577 -0.000385171 3 8 -0.001825079 -0.000570713 0.002851909 4 6 0.000766404 -0.002673419 -0.000317156 5 6 -0.004471491 0.001869033 0.001505763 6 6 0.001073167 -0.000286381 0.000471190 7 7 -0.001903101 -0.000842683 0.000437527 8 7 -0.002312412 -0.006241192 -0.007333839 9 6 0.005765702 0.001316256 -0.002791409 10 7 -0.001368046 -0.002619812 0.000138242 11 6 -0.001580504 -0.001188363 0.002053291 12 7 0.003093691 0.001097734 -0.001433040 13 1 0.000583687 0.002628859 0.001433953 14 1 -0.000821549 -0.001018135 -0.000212658 15 1 0.000251209 0.000725526 -0.000004956 16 1 0.001296829 -0.000917397 -0.000914736 17 1 -0.004041413 -0.000617832 0.002939151 18 7 -0.001213119 0.001523105 -0.000039952 19 1 -0.000173308 0.000193888 -0.000020724 20 1 0.000414911 0.000546507 -0.000520099 21 8 -0.002465271 0.001789886 0.001508269 22 6 0.000458018 0.000155502 0.000570219 23 7 0.000817496 -0.000253396 -0.000367415 24 1 0.000047143 -0.000144515 -0.000537405 25 6 -0.000163065 -0.000327370 0.000183603 26 6 -0.000320427 0.000279297 0.000390537 27 1 0.000043780 -0.000216002 -0.000336264 28 1 -0.000324742 0.000506764 0.000098006 29 1 -0.000125203 0.000410124 0.000070299 30 1 -0.000206137 -0.000277087 0.000313214 31 1 -0.000003988 0.000079724 -0.000319769 32 1 0.000277686 -0.000177744 -0.000152192 ------------------------------------------------------------------- Cartesian Forces: Max 0.012132035 RMS 0.002348996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006603315 RMS 0.001480899 Search for a local minimum. Step number 45 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 DE= -2.86D-03 DEPred=-2.41D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.7590D+00 1.6323D+00 Trust test= 1.18D+00 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 ITU= -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00214 0.00261 0.00420 0.00573 Eigenvalues --- 0.00892 0.01116 0.01313 0.01428 0.01551 Eigenvalues --- 0.01752 0.02050 0.02128 0.02325 0.02640 Eigenvalues --- 0.03126 0.03991 0.04402 0.05452 0.05544 Eigenvalues --- 0.05679 0.06049 0.06355 0.06708 0.07473 Eigenvalues --- 0.07506 0.07631 0.07790 0.08699 0.09395 Eigenvalues --- 0.15545 0.15634 0.15852 0.15887 0.15962 Eigenvalues --- 0.16007 0.16054 0.16114 0.16182 0.16291 Eigenvalues --- 0.16520 0.16840 0.18032 0.19031 0.22484 Eigenvalues --- 0.23680 0.23980 0.24347 0.24834 0.24975 Eigenvalues --- 0.25137 0.25547 0.26398 0.27507 0.28257 Eigenvalues --- 0.28684 0.33288 0.33401 0.33499 0.33647 Eigenvalues --- 0.33727 0.33908 0.33977 0.34025 0.34083 Eigenvalues --- 0.34166 0.34333 0.34801 0.36048 0.36347 Eigenvalues --- 0.36987 0.37595 0.37757 0.39520 0.40929 Eigenvalues --- 0.41221 0.44687 0.46781 0.47595 0.47987 Eigenvalues --- 0.48560 0.50322 0.51576 0.53091 0.64064 Eigenvalues --- 0.68103 0.71326 0.79909 0.85776 1.10209 RFO step: Lambda=-3.57732374D-03 EMin= 1.01411052D-04 Quartic linear search produced a step of 0.66149. Iteration 1 RMS(Cart)= 0.07060130 RMS(Int)= 0.00267674 Iteration 2 RMS(Cart)= 0.00400451 RMS(Int)= 0.00099996 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00099993 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86645 0.00189 0.00039 0.01404 0.01444 2.88088 R2 2.62892 -0.00304 -0.00289 -0.00328 -0.00616 2.62276 R3 2.74079 -0.00404 0.00769 -0.01139 -0.00370 2.73709 R4 2.03338 0.00175 -0.00274 0.00501 0.00227 2.03565 R5 2.04825 0.00006 -0.00212 0.00032 -0.00180 2.04645 R6 2.04585 0.00032 0.00019 0.00265 0.00284 2.04869 R7 2.04963 -0.00065 0.00041 -0.00508 -0.00467 2.04496 R8 1.78786 0.00295 0.00027 0.00889 0.00917 1.79702 R9 2.71273 0.00018 -0.00128 -0.00391 -0.00519 2.70754 R10 2.64164 0.00181 0.00199 0.01094 0.01296 2.65460 R11 2.26095 0.00337 0.00070 0.00472 0.00542 2.26637 R12 2.67819 0.00021 -0.00166 0.00066 -0.00098 2.67722 R13 2.59654 0.00453 0.00637 0.02002 0.02636 2.62290 R14 2.43939 0.00056 0.00095 -0.00016 0.00080 2.44019 R15 2.02296 0.00010 0.00037 0.00058 0.00095 2.02390 R16 2.56777 0.00200 0.00036 0.00638 0.00673 2.57450 R17 2.52693 0.00103 -0.00315 -0.00022 -0.00339 2.52354 R18 2.56530 -0.00233 -0.00269 -0.00926 -0.01197 2.55333 R19 2.44531 0.00119 0.00142 0.00481 0.00624 2.45155 R20 2.57532 -0.00210 -0.00225 -0.01049 -0.01271 2.56261 R21 2.58496 0.00082 -0.00037 0.00417 0.00381 2.58877 R22 1.88404 0.00044 0.00033 0.00125 0.00158 1.88562 R23 2.42772 0.00042 0.00034 -0.00117 -0.00083 2.42689 R24 2.50503 0.00006 -0.00323 0.00125 -0.00198 2.50305 R25 2.03499 0.00029 0.00050 0.00153 0.00204 2.03703 R26 2.74110 0.00040 0.00036 0.00224 0.00260 2.74370 R27 2.73751 -0.00030 -0.00052 -0.00143 -0.00195 2.73556 R28 2.05075 -0.00018 -0.00018 -0.00083 -0.00101 2.04974 R29 2.03248 0.00040 0.00010 0.00093 0.00104 2.03352 R30 2.04933 0.00017 -0.00000 0.00107 0.00107 2.05040 R31 2.04983 -0.00016 -0.00082 -0.00090 -0.00172 2.04811 R32 2.04961 0.00032 0.00059 0.00136 0.00195 2.05156 R33 2.04175 0.00019 0.00041 0.00092 0.00133 2.04308 A1 1.98794 -0.00252 -0.02265 -0.06053 -0.08714 1.90080 A2 1.92980 0.00483 -0.00737 0.01338 -0.00161 1.92819 A3 1.90029 0.00033 0.01053 0.05155 0.06222 1.96252 A4 1.98848 -0.00660 0.01403 -0.08967 -0.08071 1.90777 A5 1.81200 0.00414 -0.01005 0.07710 0.07043 1.88243 A6 1.83272 0.00026 0.02018 0.02831 0.04832 1.88104 A7 1.90607 0.00034 -0.00447 -0.00284 -0.00744 1.89863 A8 1.92533 -0.00095 0.00349 0.01004 0.01348 1.93881 A9 1.93649 0.00128 0.00021 -0.00156 -0.00149 1.93500 A10 1.89902 0.00040 0.00910 0.00637 0.01544 1.91446 A11 1.91789 -0.00145 -0.00439 -0.02394 -0.02854 1.88935 A12 1.87860 0.00034 -0.00368 0.01209 0.00834 1.88694 A13 1.93878 -0.00431 0.00147 -0.04114 -0.03968 1.89911 A14 1.92437 -0.00088 -0.00159 -0.00546 -0.00700 1.91737 A15 2.25606 0.00096 0.00292 0.00926 0.01214 2.26819 A16 2.10275 -0.00008 -0.00133 -0.00380 -0.00517 2.09758 A17 2.38126 0.00059 0.00108 0.00454 0.00557 2.38683 A18 2.07720 0.00002 0.00057 0.00086 0.00139 2.07859 A19 1.82452 -0.00061 -0.00156 -0.00517 -0.00676 1.81775 A20 1.93375 0.00077 -0.00066 0.00668 0.00601 1.93976 A21 2.24204 -0.00060 -0.00119 -0.00622 -0.00745 2.23459 A22 2.10738 -0.00017 0.00189 -0.00042 0.00143 2.10881 A23 1.85836 0.00041 0.00252 -0.00219 0.00033 1.85869 A24 2.09765 0.00071 0.00014 0.00575 0.00589 2.10354 A25 2.23353 -0.00038 0.00121 -0.00685 -0.00564 2.22789 A26 1.93996 -0.00032 -0.00179 0.00295 0.00112 1.94108 A27 1.86754 -0.00025 0.00158 -0.00191 -0.00035 1.86719 A28 2.22225 -0.00011 -0.00006 0.00136 0.00128 2.22352 A29 2.19324 0.00036 -0.00148 0.00068 -0.00081 2.19244 A30 1.98825 -0.00070 -0.00155 -0.00560 -0.00714 1.98112 A31 2.14655 0.00150 0.00197 0.00711 0.00901 2.15556 A32 2.16445 0.00165 0.00084 0.00793 0.00860 2.17305 A33 1.97213 -0.00314 -0.00262 -0.01489 -0.01768 1.95446 A34 2.20754 0.00018 0.00074 0.00198 0.00265 2.21019 A35 2.02919 0.00058 0.00079 0.00719 0.00778 2.03697 A36 2.04644 -0.00076 -0.00136 -0.00910 -0.01065 2.03579 A37 2.03375 0.00125 -0.00363 0.00273 -0.00090 2.03285 A38 2.15686 -0.00036 -0.00002 0.00020 0.00015 2.15701 A39 2.11597 0.00048 0.00120 0.00180 0.00297 2.11894 A40 2.01036 -0.00012 -0.00118 -0.00200 -0.00320 2.00716 A41 2.13469 -0.00021 0.00009 0.00066 0.00075 2.13544 A42 2.11486 0.00014 -0.00062 0.00085 0.00022 2.11508 A43 2.03339 0.00008 0.00046 -0.00131 -0.00085 2.03254 A44 1.92204 -0.00053 -0.00003 -0.00616 -0.00619 1.91585 A45 1.90733 0.00064 0.00223 0.00546 0.00769 1.91501 A46 1.91409 0.00047 -0.00185 0.00424 0.00238 1.91647 A47 1.90914 0.00005 0.00138 0.00383 0.00521 1.91435 A48 1.89740 -0.00015 -0.00100 -0.00297 -0.00398 1.89342 A49 1.91380 -0.00049 -0.00073 -0.00448 -0.00522 1.90858 A50 1.92634 -0.00046 -0.00441 -0.00588 -0.01030 1.91605 A51 1.92828 0.00018 0.00371 0.00502 0.00872 1.93700 A52 1.92251 0.00042 0.00097 0.00149 0.00242 1.92493 A53 1.89145 0.00021 0.00140 0.00458 0.00601 1.89746 A54 1.89752 -0.00019 -0.00210 -0.00574 -0.00788 1.88964 A55 1.89699 -0.00016 0.00042 0.00050 0.00088 1.89787 D1 0.96312 0.00333 -0.02260 0.10880 0.08496 1.04808 D2 3.04943 0.00346 -0.01207 0.12099 0.10762 -3.12613 D3 -1.15353 0.00409 -0.01427 0.14154 0.12594 -1.02759 D4 -3.05452 -0.00371 -0.02972 -0.05587 -0.08507 -3.13959 D5 -0.96821 -0.00359 -0.01919 -0.04367 -0.06241 -1.03062 D6 1.11202 -0.00295 -0.02139 -0.02313 -0.04408 1.06793 D7 -1.04959 -0.00055 -0.00359 0.01503 0.01231 -1.03728 D8 1.03672 -0.00042 0.00694 0.02722 0.03498 1.07170 D9 3.11695 0.00021 0.00475 0.04777 0.05330 -3.11294 D10 0.74494 0.00078 0.19534 -0.22485 -0.02549 0.71945 D11 -1.49091 0.00221 0.21375 -0.10701 0.10226 -1.38865 D12 2.80897 0.00251 0.18931 -0.14480 0.04497 2.85394 D13 -0.88128 0.00242 0.01944 0.08831 0.10739 -0.77389 D14 2.44189 0.00241 0.02300 0.07407 0.09673 2.53862 D15 1.38398 -0.00245 -0.00658 -0.06088 -0.06654 1.31744 D16 -1.57603 -0.00246 -0.00302 -0.07512 -0.07720 -1.65324 D17 -2.92828 -0.00051 -0.00053 0.00512 0.00401 -2.92427 D18 0.39489 -0.00052 0.00303 -0.00912 -0.00666 0.38823 D19 -3.11107 -0.00024 -0.00495 -0.01629 -0.02136 -3.13243 D20 0.00466 -0.00003 0.00015 -0.00157 -0.00150 0.00316 D21 0.02732 -0.00020 -0.00823 -0.01997 -0.02830 -0.00098 D22 -3.14014 0.00001 -0.00313 -0.00525 -0.00845 3.13460 D23 -0.00610 0.00006 0.00048 0.00380 0.00433 -0.00177 D24 3.14061 -0.00008 -0.01308 -0.01133 -0.02445 3.11616 D25 3.13837 0.00002 0.00343 0.00707 0.01046 -3.13436 D26 0.00189 -0.00012 -0.01013 -0.00805 -0.01833 -0.01643 D27 3.12858 -0.00004 0.00136 0.00514 0.00654 3.13512 D28 -0.01869 0.00019 0.00555 0.01519 0.02072 0.00203 D29 0.01035 -0.00023 -0.00328 -0.00820 -0.01141 -0.00106 D30 -3.13692 -0.00000 0.00092 0.00185 0.00278 -3.13414 D31 3.13275 -0.00002 -0.00056 0.00032 -0.00020 3.13256 D32 0.00946 -0.00008 -0.00267 -0.00755 -0.01023 -0.00077 D33 -0.02725 0.00014 0.00311 0.01091 0.01397 -0.01328 D34 3.13264 0.00008 0.00100 0.00304 0.00394 3.13657 D35 0.01062 0.00021 0.00197 0.00202 0.00402 0.01464 D36 -3.12580 0.00001 -0.00183 -0.00712 -0.00896 -3.13476 D37 -3.01745 -0.00011 0.00284 -0.00584 -0.00300 -3.02045 D38 -0.02910 -0.00013 0.00009 0.00514 0.00527 -0.02383 D39 3.00914 0.00007 -0.00534 0.00316 -0.00219 3.00695 D40 -0.15036 0.00012 -0.00326 0.01088 0.00765 -0.14271 D41 0.03571 -0.00004 -0.00218 -0.01038 -0.01253 0.02318 D42 -3.12379 0.00002 -0.00009 -0.00267 -0.00270 -3.12649 D43 -0.02170 0.00018 0.00428 0.01398 0.01825 -0.00345 D44 3.14143 0.00012 0.00176 0.00474 0.00643 -3.13532 D45 0.01964 -0.00013 -0.00339 -0.01114 -0.01464 0.00500 D46 -3.13373 0.00002 0.00868 0.00633 0.01519 -3.11854 D47 -0.00693 0.00003 0.00129 0.00298 0.00431 -0.00262 D48 3.12951 0.00017 0.01500 0.01828 0.03312 -3.12056 D49 -3.13792 -0.00013 -0.00962 -0.01288 -0.02234 3.12293 D50 -0.00149 0.00001 0.00409 0.00242 0.00648 0.00499 D51 0.16243 -0.00021 0.01516 0.00329 0.01852 0.18095 D52 -2.98989 -0.00005 0.02622 0.01933 0.04548 -2.94440 D53 -3.12195 0.00024 0.00121 0.01540 0.01659 -3.10536 D54 0.01968 0.00037 0.00217 0.02775 0.02993 0.04961 D55 0.00784 0.00001 0.00805 0.01447 0.02251 0.03035 D56 -3.10922 -0.00006 0.01176 0.00393 0.01568 -3.09354 D57 -3.13379 -0.00011 0.00714 0.00279 0.00994 -3.12385 D58 0.03234 -0.00019 0.01085 -0.00774 0.00311 0.03545 D59 2.05194 0.00014 0.00333 0.01390 0.01723 2.06917 D60 -0.04559 0.00001 0.00026 0.00956 0.00983 -0.03576 D61 -2.14395 -0.00008 0.00091 0.00908 0.00999 -2.13395 D62 -1.11311 0.00022 -0.00024 0.02400 0.02376 -1.08934 D63 3.07255 0.00008 -0.00330 0.01967 0.01637 3.08892 D64 0.97420 -0.00001 -0.00265 0.01919 0.01653 0.99073 D65 -2.16637 0.00023 -0.01840 0.00066 -0.01777 -2.18414 D66 2.02518 0.00016 -0.01971 -0.00449 -0.02417 2.00101 D67 -0.07089 -0.00003 -0.02322 -0.00929 -0.03250 -0.10339 D68 0.99838 0.00016 -0.01488 -0.00932 -0.02423 0.97415 D69 -1.09325 0.00009 -0.01620 -0.01447 -0.03063 -1.12388 D70 3.09387 -0.00010 -0.01970 -0.01926 -0.03897 3.05490 Item Value Threshold Converged? Maximum Force 0.006603 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.401280 0.001800 NO RMS Displacement 0.070812 0.001200 NO Predicted change in Energy=-2.633876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.983092 -4.685468 0.766898 2 6 0 7.323832 -5.941658 1.560612 3 8 0 6.423710 -5.058549 -0.447261 4 6 0 4.476930 -0.821316 2.400525 5 6 0 4.805409 -2.202811 2.209745 6 6 0 4.234049 -3.455203 2.544651 7 7 0 4.961750 -4.429899 2.111223 8 7 0 6.038873 -3.865177 1.497276 9 6 0 5.966030 -2.532021 1.523404 10 7 0 6.869662 -1.683896 0.985096 11 6 0 6.569752 -0.433021 1.153517 12 7 0 5.461187 -0.010956 1.810699 13 1 0 7.851020 -4.082174 0.559206 14 1 0 8.031201 -6.532330 0.991856 15 1 0 7.750237 -5.689952 2.525051 16 1 0 6.439711 -6.542214 1.730044 17 1 0 5.826892 -5.784067 -0.299867 18 7 0 7.313731 0.614278 0.677772 19 1 0 3.323046 -3.644165 3.075138 20 1 0 5.321142 0.975546 1.864188 21 8 0 3.534661 -0.322381 2.949650 22 6 0 8.255081 0.320669 -0.145003 23 7 0 9.084087 1.216271 -0.659873 24 1 0 8.415745 -0.692399 -0.476452 25 6 0 9.024493 2.623365 -0.306953 26 6 0 10.090244 0.836467 -1.628858 27 1 0 9.957846 2.925397 0.155811 28 1 0 8.210070 2.792332 0.375790 29 1 0 8.874469 3.220451 -1.200406 30 1 0 11.068322 1.152401 -1.285061 31 1 0 9.894635 1.295955 -2.592820 32 1 0 10.105093 -0.237475 -1.752597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524499 0.000000 3 O 1.387905 2.371002 0.000000 4 C 4.886845 5.918463 5.463880 0.000000 5 C 3.603845 4.554427 4.223011 1.432768 0.000000 6 C 3.497313 4.086263 4.039415 2.648986 1.416722 7 N 2.440973 2.857974 3.013034 3.652481 2.234742 8 N 1.448406 2.442725 2.313755 3.538448 2.189179 9 C 2.498810 3.670236 3.236717 2.431722 1.387979 10 N 3.011630 4.320420 3.693075 2.910781 2.455642 11 C 4.289945 5.574894 4.896869 2.466921 2.713057 12 N 5.025612 6.221351 5.612756 1.404756 2.322393 13 H 1.077218 2.176791 2.000874 5.040648 3.941070 14 H 2.135424 1.082935 2.612875 6.872617 5.534774 15 H 2.165317 1.084121 3.315566 5.868020 4.575105 16 H 2.161115 1.082148 2.634801 6.085288 4.661704 17 H 1.918777 2.393124 0.950943 5.808907 4.490765 18 N 5.310798 6.615119 5.851393 3.616109 4.071192 19 H 4.450643 4.855774 4.901214 3.123304 2.241385 20 H 6.001101 7.207679 6.555056 2.056469 3.238417 21 O 5.974329 6.918346 6.505144 1.199311 2.387106 22 C 5.245086 6.556911 5.690454 4.696623 4.879859 23 N 6.424981 7.698376 6.818811 5.894378 6.183196 24 H 4.420749 5.735558 4.799200 4.879332 4.746738 25 C 7.664171 8.929707 8.111447 6.314791 6.886683 26 C 6.773907 7.985533 7.042078 7.105875 7.204274 27 H 8.194380 9.356076 8.751983 7.008354 7.554122 28 H 7.587882 8.858431 8.093506 5.576229 6.317164 29 H 8.363681 9.693912 8.666908 6.974305 7.589344 30 H 7.414874 8.511447 7.800655 7.805481 7.918029 31 H 7.452665 8.731727 7.551852 7.666019 7.823440 32 H 5.989941 7.158943 6.204776 7.018939 6.902851 6 7 8 9 10 6 C 0.000000 7 N 1.291294 0.000000 8 N 2.126608 1.362364 0.000000 9 C 2.212458 2.226220 1.335400 0.000000 10 N 3.537824 3.528289 2.389671 1.351163 0.000000 11 C 4.065015 4.413378 3.489942 2.215196 1.297304 12 N 3.729262 4.457220 3.909856 2.587116 2.337551 13 H 4.173435 3.298113 2.052058 2.624088 2.626059 14 H 5.128182 3.885194 3.367273 4.533205 4.985633 15 H 4.166301 3.087822 2.704606 3.762874 4.381251 16 H 3.880486 2.606059 2.716870 4.043356 4.933869 17 H 4.006499 2.897515 2.637574 3.730882 4.421527 18 N 5.434184 5.747201 4.728886 3.525703 2.360773 19 H 1.071004 2.057148 3.148684 3.260385 4.559541 20 H 4.612629 5.423009 4.907378 3.582603 3.200523 21 O 3.235389 4.428459 4.575136 3.581653 4.103099 22 C 6.136787 6.205198 5.012979 4.020096 2.686036 23 N 7.457514 7.520098 6.304580 5.342159 4.002571 24 H 5.852071 5.709208 4.428504 3.658515 2.347246 25 C 8.247969 8.491289 7.366841 6.267567 4.986500 26 C 8.374463 8.247683 6.949229 6.188102 4.853569 27 H 8.898341 9.104120 7.954230 6.898428 5.609829 28 H 7.716502 8.107030 7.091844 5.890795 4.712172 29 H 8.951163 9.208915 8.094703 6.997791 5.731343 30 H 9.088674 8.943548 7.629734 6.891721 5.552201 31 H 9.000519 8.902066 7.631059 6.857888 5.552608 32 H 7.955456 7.678510 6.344765 5.755777 4.478294 11 12 13 14 15 11 C 0.000000 12 N 1.356076 0.000000 13 H 3.912949 4.883887 0.000000 14 H 6.274037 7.057180 2.494577 0.000000 15 H 5.559674 6.164499 2.541585 1.771786 0.000000 16 H 6.137714 6.604646 3.068298 1.754383 1.753814 17 H 5.594448 6.157681 2.780564 2.662222 3.418811 18 N 1.369917 2.259725 4.728573 7.189396 6.583790 19 H 4.954308 4.401211 5.198491 5.903243 4.907938 20 H 2.012000 0.997828 5.803775 8.029545 7.125034 21 O 3.528471 2.259579 6.203323 7.912982 6.838288 22 C 2.257109 3.426454 4.477075 6.950263 6.596334 23 N 3.511472 4.553594 5.574956 7.992346 7.721322 24 H 2.476241 3.798004 3.589162 6.033954 5.867492 25 C 4.183327 4.911338 6.862327 9.300553 8.874414 26 C 4.663377 5.828966 5.830505 8.087458 8.082372 27 H 4.873764 5.619676 7.328540 9.688113 9.203862 28 H 3.701136 4.180161 6.886320 9.346703 8.762415 29 H 4.919404 5.582046 7.581030 10.031642 9.723076 30 H 5.356992 6.509769 6.415071 8.571087 8.505553 31 H 5.298986 6.383922 6.560176 8.809332 8.921544 32 H 4.580653 5.857837 5.020657 7.173441 7.319367 16 17 18 19 20 16 H 0.000000 17 H 2.251860 0.000000 18 N 7.286053 6.641181 0.000000 19 H 4.463358 4.715833 6.309300 0.000000 20 H 7.601705 7.115566 2.347021 5.176922 0.000000 21 O 6.972308 6.756011 4.507785 3.330882 2.460561 22 C 7.342379 6.571748 1.284253 7.100295 3.615759 23 N 8.538063 7.729402 2.299098 8.412119 4.537465 24 H 6.556956 5.714755 2.062541 6.874758 4.223412 25 C 9.738496 8.994977 2.816526 9.122881 4.598257 26 C 8.891207 7.985853 3.616481 9.380758 5.913125 27 H 10.222091 9.650243 3.550361 9.782749 5.312202 28 H 9.596976 8.926963 2.374561 8.520445 3.723163 29 H 10.479753 9.548824 3.571497 9.809257 5.201679 30 H 9.472170 8.749730 4.270743 10.099885 6.555847 31 H 9.594819 8.481207 4.221673 9.985806 6.394093 32 H 8.081680 7.153888 3.797879 8.994928 6.118721 21 22 23 24 25 21 O 0.000000 22 C 5.680912 0.000000 23 N 6.796487 1.324555 0.000000 24 H 5.974954 1.077950 2.030602 0.000000 25 C 7.030017 2.433235 1.451902 3.375440 0.000000 26 C 8.079687 2.415719 1.447596 2.543505 2.465008 27 H 7.720810 3.126421 2.085643 3.983250 1.084676 28 H 6.179454 2.526336 2.078575 3.593323 1.076091 29 H 7.634670 3.147420 2.086349 4.005612 1.085024 30 H 8.767201 3.147353 2.081376 3.330660 2.701420 31 H 8.589951 3.103406 2.097527 3.258785 2.782868 32 H 8.080156 2.513648 2.085636 2.165502 3.382601 26 27 28 29 30 26 C 0.000000 27 H 2.750673 0.000000 28 H 3.373289 1.766583 0.000000 29 H 2.710177 1.760706 1.763266 0.000000 30 H 1.083811 2.540234 3.690177 3.016121 0.000000 31 H 1.085640 3.195943 3.726869 2.585196 1.763060 32 H 1.081149 3.696954 4.159433 3.711684 1.754467 31 32 31 H 0.000000 32 H 1.761157 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260619 -2.054904 -0.079543 2 6 0 3.381117 -2.616743 -0.947250 3 8 0 2.454248 -2.471203 1.230222 4 6 0 0.775953 2.598415 0.074245 5 6 0 1.698376 1.503423 0.019921 6 6 0 3.104927 1.336520 0.049233 7 7 0 3.427475 0.088454 -0.026502 8 7 0 2.260456 -0.607271 -0.126857 9 6 0 1.205324 0.210132 -0.083920 10 7 0 -0.089248 -0.172335 -0.142599 11 6 0 -0.924624 0.818732 -0.088444 12 7 0 -0.541802 2.115825 0.011250 13 1 0 1.287699 -2.394319 -0.393584 14 1 0 3.354861 -3.698033 -0.893666 15 1 0 3.272570 -2.299355 -1.978173 16 1 0 4.347524 -2.283189 -0.592505 17 1 0 3.380517 -2.411807 1.437083 18 7 0 -2.288029 0.686224 -0.104044 19 1 0 3.857757 2.094015 0.129839 20 1 0 -1.271093 2.794797 0.064097 21 8 0 0.982958 3.775906 0.169168 22 6 0 -2.749029 -0.504937 0.029819 23 7 0 -4.040018 -0.799213 -0.004739 24 1 0 -2.094333 -1.345597 0.193040 25 6 0 -5.060386 0.207350 -0.236475 26 6 0 -4.506359 -2.152585 0.210769 27 1 0 -5.607116 -0.026517 -1.143622 28 1 0 -4.600581 1.175767 -0.329854 29 1 0 -5.759635 0.219796 0.593086 30 1 0 -5.122841 -2.465409 -0.623940 31 1 0 -5.092689 -2.221270 1.121875 32 1 0 -3.667641 -2.830706 0.285513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5889397 0.2584829 0.1860583 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.2368917405 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002852 0.000170 -0.006044 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.265184442 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015755038 -0.015343446 0.004307330 2 6 0.007139071 0.004805990 0.003356091 3 8 0.003706450 -0.001022918 -0.010826906 4 6 -0.000390226 0.003473526 -0.000511848 5 6 0.005162188 -0.003266092 -0.001832239 6 6 -0.000108896 0.001235392 -0.001232867 7 7 0.000496789 -0.000676126 -0.000850491 8 7 0.003710976 0.006193971 0.004936430 9 6 -0.006519157 -0.000215442 0.003645841 10 7 0.002257850 0.004008183 0.000490964 11 6 -0.000900269 0.000908108 -0.004611151 12 7 -0.003267445 -0.001136296 0.003242137 13 1 -0.001892283 0.000719761 0.000143536 14 1 0.002059691 0.000331568 0.000403507 15 1 0.000725969 -0.001380536 -0.000301539 16 1 -0.001193188 0.001693703 0.000533511 17 1 -0.000122000 0.004568608 -0.000822254 18 7 0.001760864 -0.002215009 0.000988126 19 1 0.000383294 -0.000490391 0.000069445 20 1 -0.000230418 -0.000635148 0.000673834 21 8 0.002154037 -0.001781378 -0.000873403 22 6 -0.000506048 -0.000801716 -0.000911037 23 7 0.000169488 0.001394125 -0.000383078 24 1 -0.000014449 0.000218709 0.000503763 25 6 -0.000010397 -0.000154721 -0.001254736 26 6 0.000978248 -0.000695130 0.000779697 27 1 -0.000070224 0.000180416 0.000383171 28 1 0.000244149 -0.000503851 0.000217598 29 1 -0.000124786 -0.000139921 0.000041952 30 1 0.000731091 0.000322109 -0.000735340 31 1 -0.000071602 0.000178867 0.000719929 32 1 -0.000503730 0.000225084 -0.000289975 ------------------------------------------------------------------- Cartesian Forces: Max 0.015755038 RMS 0.003296071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007793063 RMS 0.001782272 Search for a local minimum. Step number 46 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 46 45 DE= 3.49D-04 DEPred=-2.63D-03 R=-1.33D-01 Trust test=-1.33D-01 RLast= 3.81D-01 DXMaxT set to 8.16D-01 ITU= -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00213 0.00267 0.00420 0.00573 Eigenvalues --- 0.00897 0.01148 0.01312 0.01433 0.01625 Eigenvalues --- 0.01748 0.02050 0.02132 0.02333 0.02643 Eigenvalues --- 0.03703 0.04379 0.05279 0.05456 0.05548 Eigenvalues --- 0.05640 0.06350 0.06593 0.07450 0.07482 Eigenvalues --- 0.07585 0.07643 0.08156 0.08873 0.09432 Eigenvalues --- 0.15537 0.15749 0.15872 0.15896 0.15979 Eigenvalues --- 0.16015 0.16046 0.16136 0.16207 0.16307 Eigenvalues --- 0.16562 0.16794 0.18010 0.18726 0.22405 Eigenvalues --- 0.22667 0.23831 0.24223 0.24757 0.24946 Eigenvalues --- 0.25109 0.25521 0.26483 0.27517 0.28094 Eigenvalues --- 0.28779 0.33284 0.33421 0.33516 0.33626 Eigenvalues --- 0.33725 0.33914 0.33977 0.34032 0.34083 Eigenvalues --- 0.34165 0.34328 0.34804 0.36073 0.36284 Eigenvalues --- 0.37010 0.37593 0.37762 0.39394 0.40946 Eigenvalues --- 0.42046 0.44772 0.46777 0.47914 0.48018 Eigenvalues --- 0.48813 0.50351 0.51667 0.53121 0.64108 Eigenvalues --- 0.68180 0.71497 0.80249 0.85795 1.10247 RFO step: Lambda=-3.20714966D-03 EMin= 9.11223512D-05 Quartic linear search produced a step of -0.52226. Iteration 1 RMS(Cart)= 0.05317095 RMS(Int)= 0.04505501 Iteration 2 RMS(Cart)= 0.02779907 RMS(Int)= 0.01761540 Iteration 3 RMS(Cart)= 0.01714982 RMS(Int)= 0.00106037 Iteration 4 RMS(Cart)= 0.00103826 RMS(Int)= 0.00018280 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00018280 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88088 -0.00046 -0.00754 0.00603 -0.00151 2.87937 R2 2.62276 0.00779 0.00322 -0.00664 -0.00343 2.61933 R3 2.73709 0.00133 0.00193 0.00139 0.00332 2.74042 R4 2.03565 -0.00115 -0.00119 -0.00063 -0.00182 2.03383 R5 2.04645 0.00095 0.00094 -0.00131 -0.00037 2.04608 R6 2.04869 -0.00030 -0.00148 0.00115 -0.00033 2.04836 R7 2.04496 0.00012 0.00244 0.00008 0.00252 2.04748 R8 1.79702 -0.00354 -0.00479 0.00511 0.00032 1.79734 R9 2.70754 0.00061 0.00271 0.00097 0.00368 2.71122 R10 2.65460 -0.00197 -0.00677 -0.00106 -0.00783 2.64677 R11 2.26637 -0.00283 -0.00283 -0.00058 -0.00341 2.26296 R12 2.67722 -0.00041 0.00051 0.00005 0.00055 2.67776 R13 2.62290 -0.00576 -0.01377 -0.00161 -0.01537 2.60753 R14 2.44019 -0.00072 -0.00042 0.00096 0.00053 2.44072 R15 2.02390 -0.00021 -0.00050 -0.00025 -0.00075 2.02316 R16 2.57450 -0.00162 -0.00351 0.00165 -0.00186 2.57264 R17 2.52354 0.00001 0.00177 0.00132 0.00310 2.52664 R18 2.55333 0.00303 0.00625 0.00053 0.00679 2.56012 R19 2.45155 -0.00198 -0.00326 -0.00023 -0.00349 2.44806 R20 2.56261 0.00283 0.00664 0.00189 0.00852 2.57114 R21 2.58877 -0.00014 -0.00199 -0.00052 -0.00250 2.58627 R22 1.88562 -0.00056 -0.00083 -0.00009 -0.00091 1.88471 R23 2.42689 0.00115 0.00043 -0.00049 -0.00006 2.42683 R24 2.50305 0.00159 0.00104 0.00304 0.00408 2.50712 R25 2.03703 -0.00036 -0.00107 -0.00021 -0.00128 2.03576 R26 2.74370 -0.00075 -0.00136 0.00066 -0.00070 2.74300 R27 2.73556 0.00046 0.00102 0.00075 0.00177 2.73733 R28 2.04974 0.00015 0.00053 0.00019 0.00072 2.05046 R29 2.03352 -0.00013 -0.00054 -0.00016 -0.00070 2.03281 R30 2.05040 -0.00009 -0.00056 -0.00007 -0.00062 2.04977 R31 2.04811 0.00052 0.00090 0.00040 0.00130 2.04940 R32 2.05156 -0.00055 -0.00102 -0.00026 -0.00128 2.05028 R33 2.04308 -0.00020 -0.00069 -0.00042 -0.00111 2.04197 A1 1.90080 0.00751 0.04551 0.01345 0.05961 1.96041 A2 1.92819 -0.00101 0.00084 0.00822 0.01044 1.93863 A3 1.96252 -0.00271 -0.03250 0.00286 -0.02942 1.93310 A4 1.90777 0.00206 0.04215 -0.00537 0.03708 1.94484 A5 1.88243 -0.00426 -0.03678 -0.00918 -0.04669 1.83574 A6 1.88104 -0.00164 -0.02523 -0.01086 -0.03597 1.84508 A7 1.89863 0.00026 0.00388 -0.00308 0.00084 1.89948 A8 1.93881 0.00195 -0.00704 0.00311 -0.00391 1.93490 A9 1.93500 -0.00234 0.00078 0.00299 0.00382 1.93882 A10 1.91446 -0.00151 -0.00807 0.00285 -0.00520 1.90926 A11 1.88935 0.00169 0.01490 -0.00461 0.01036 1.89971 A12 1.88694 -0.00007 -0.00436 -0.00140 -0.00572 1.88123 A13 1.89911 0.00129 0.02072 -0.02362 -0.00289 1.89621 A14 1.91737 0.00099 0.00366 0.00097 0.00462 1.92200 A15 2.26819 -0.00124 -0.00634 -0.00231 -0.00865 2.25954 A16 2.09758 0.00026 0.00270 0.00134 0.00404 2.10162 A17 2.38683 -0.00061 -0.00291 -0.00025 -0.00316 2.38367 A18 2.07859 -0.00015 -0.00072 -0.00099 -0.00170 2.07689 A19 1.81775 0.00076 0.00353 0.00123 0.00476 1.82251 A20 1.93976 0.00014 -0.00314 0.00091 -0.00222 1.93753 A21 2.23459 0.00047 0.00389 0.00045 0.00436 2.23894 A22 2.10881 -0.00061 -0.00075 -0.00138 -0.00211 2.10670 A23 1.85869 -0.00159 -0.00017 -0.00252 -0.00267 1.85601 A24 2.10354 -0.00139 -0.00307 -0.00576 -0.00888 2.09466 A25 2.22789 0.00054 0.00295 0.00205 0.00493 2.23282 A26 1.94108 0.00083 -0.00058 0.00179 0.00118 1.94226 A27 1.86719 -0.00015 0.00018 -0.00147 -0.00127 1.86592 A28 2.22352 0.00024 -0.00067 0.00051 -0.00015 2.22337 A29 2.19244 -0.00009 0.00042 0.00097 0.00138 2.19382 A30 1.98112 0.00092 0.00373 0.00100 0.00474 1.98585 A31 2.15556 -0.00163 -0.00470 -0.00153 -0.00622 2.14934 A32 2.17305 -0.00255 -0.00449 0.00047 -0.00401 2.16904 A33 1.95446 0.00420 0.00923 0.00110 0.01035 1.96481 A34 2.21019 -0.00036 -0.00139 0.00003 -0.00135 2.20885 A35 2.03697 -0.00041 -0.00406 -0.00051 -0.00455 2.03242 A36 2.03579 0.00077 0.00556 0.00053 0.00611 2.04190 A37 2.03285 0.00091 0.00047 0.00435 0.00482 2.03767 A38 2.15701 -0.00002 -0.00008 -0.00024 -0.00031 2.15670 A39 2.11894 -0.00022 -0.00155 -0.00101 -0.00256 2.11638 A40 2.00716 0.00024 0.00167 0.00125 0.00292 2.01009 A41 2.13544 -0.00050 -0.00039 0.00010 -0.00029 2.13515 A42 2.11508 0.00052 -0.00012 0.00109 0.00097 2.11606 A43 2.03254 -0.00002 0.00045 -0.00115 -0.00070 2.03184 A44 1.91585 0.00045 0.00323 0.00087 0.00410 1.91995 A45 1.91501 -0.00078 -0.00402 -0.00170 -0.00572 1.90930 A46 1.91647 0.00004 -0.00124 0.00006 -0.00118 1.91529 A47 1.91435 -0.00015 -0.00272 -0.00025 -0.00298 1.91138 A48 1.89342 0.00011 0.00208 0.00031 0.00239 1.89581 A49 1.90858 0.00034 0.00273 0.00074 0.00347 1.91205 A50 1.91605 0.00140 0.00538 0.00195 0.00733 1.92338 A51 1.93700 -0.00099 -0.00456 -0.00179 -0.00635 1.93065 A52 1.92493 -0.00018 -0.00126 -0.00091 -0.00217 1.92276 A53 1.89746 -0.00048 -0.00314 -0.00011 -0.00325 1.89421 A54 1.88964 0.00009 0.00412 0.00030 0.00442 1.89406 A55 1.89787 0.00017 -0.00046 0.00060 0.00014 1.89801 D1 1.04808 -0.00252 -0.04437 -0.00294 -0.04732 1.00076 D2 -3.12613 -0.00301 -0.05621 0.00055 -0.05565 3.10140 D3 -1.02759 -0.00336 -0.06578 0.00285 -0.06291 -1.09050 D4 -3.13959 0.00412 0.04443 0.00396 0.04858 -3.09101 D5 -1.03062 0.00364 0.03259 0.00744 0.04025 -0.99037 D6 1.06793 0.00328 0.02302 0.00974 0.03298 1.10091 D7 -1.03728 -0.00051 -0.00643 -0.00223 -0.00889 -1.04617 D8 1.07170 -0.00099 -0.01827 0.00125 -0.01723 1.05447 D9 -3.11294 -0.00134 -0.02784 0.00355 -0.02449 -3.13743 D10 0.71945 0.00366 0.01331 0.54887 0.56141 1.28086 D11 -1.38865 -0.00095 -0.05341 0.53387 0.48149 -0.90716 D12 2.85394 0.00226 -0.02349 0.55478 0.53104 -2.89821 D13 -0.77389 -0.00550 -0.05609 -0.04328 -0.09926 -0.87314 D14 2.53862 -0.00542 -0.05052 -0.02809 -0.07853 2.46009 D15 1.31744 0.00444 0.03475 -0.02501 0.00950 1.32694 D16 -1.65324 0.00451 0.04032 -0.00982 0.03022 -1.62302 D17 -2.92427 -0.00043 -0.00209 -0.04484 -0.04675 -2.97102 D18 0.38823 -0.00036 0.00348 -0.02966 -0.02602 0.36221 D19 -3.13243 0.00006 0.01115 0.00244 0.01362 -3.11881 D20 0.00316 0.00005 0.00078 -0.00033 0.00047 0.00362 D21 -0.00098 0.00037 0.01478 0.00205 0.01685 0.01587 D22 3.13460 0.00036 0.00441 -0.00073 0.00369 3.13829 D23 -0.00177 0.00029 -0.00226 0.00137 -0.00090 -0.00267 D24 3.11616 0.00042 0.01277 0.00426 0.01704 3.13320 D25 -3.13436 0.00002 -0.00546 0.00174 -0.00371 -3.13807 D26 -0.01643 0.00016 0.00957 0.00464 0.01423 -0.00220 D27 3.13512 0.00031 -0.00342 -0.00184 -0.00525 3.12986 D28 0.00203 -0.00011 -0.01082 0.00000 -0.01082 -0.00879 D29 -0.00106 0.00032 0.00596 0.00067 0.00664 0.00558 D30 -3.13414 -0.00011 -0.00145 0.00251 0.00107 -3.13307 D31 3.13256 -0.00031 0.00010 0.00006 0.00016 3.13272 D32 -0.00077 -0.00001 0.00534 -0.00072 0.00462 0.00385 D33 -0.01328 -0.00032 -0.00730 -0.00190 -0.00919 -0.02248 D34 3.13657 -0.00002 -0.00206 -0.00268 -0.00473 3.13184 D35 0.01464 -0.00018 -0.00210 0.00081 -0.00130 0.01334 D36 -3.13476 0.00021 0.00468 -0.00087 0.00381 -3.13094 D37 -3.02045 0.00002 0.00157 0.01059 0.01208 -3.00837 D38 -0.02383 -0.00003 -0.00275 -0.00213 -0.00488 -0.02871 D39 3.00695 0.00000 0.00114 -0.01209 -0.01100 2.99595 D40 -0.14271 -0.00029 -0.00399 -0.01133 -0.01537 -0.15809 D41 0.02318 0.00025 0.00654 0.00257 0.00911 0.03229 D42 -3.12649 -0.00004 0.00141 0.00333 0.00474 -3.12175 D43 -0.00345 -0.00036 -0.00953 0.00077 -0.00875 -0.01221 D44 -3.13532 -0.00000 -0.00336 -0.00014 -0.00349 -3.13881 D45 0.00500 0.00068 0.00764 0.00027 0.00792 0.01292 D46 -3.11854 -0.00108 -0.00793 -0.00315 -0.01111 -3.12964 D47 -0.00262 -0.00072 -0.00225 -0.00144 -0.00369 -0.00631 D48 -3.12056 -0.00084 -0.01730 -0.00432 -0.02159 3.14104 D49 3.12293 0.00079 0.01166 0.00159 0.01322 3.13615 D50 0.00499 0.00067 -0.00338 -0.00129 -0.00468 0.00031 D51 0.18095 0.00027 -0.00967 -0.00633 -0.01601 0.16495 D52 -2.94440 -0.00127 -0.02375 -0.00937 -0.03312 -2.97753 D53 -3.10536 -0.00002 -0.00866 -0.00146 -0.01012 -3.11548 D54 0.04961 -0.00053 -0.01563 -0.00124 -0.01688 0.03274 D55 0.03035 -0.00048 -0.01175 -0.00528 -0.01703 0.01331 D56 -3.09354 -0.00040 -0.00819 -0.00775 -0.01593 -3.10948 D57 -3.12385 -0.00000 -0.00519 -0.00550 -0.01069 -3.13454 D58 0.03545 0.00008 -0.00163 -0.00797 -0.00959 0.02586 D59 2.06917 -0.00017 -0.00900 -0.03121 -0.04021 2.02896 D60 -0.03576 0.00022 -0.00513 -0.03037 -0.03551 -0.07127 D61 -2.13395 0.00026 -0.00522 -0.03026 -0.03548 -2.16943 D62 -1.08934 -0.00024 -0.01241 -0.02883 -0.04124 -1.13058 D63 3.08892 0.00015 -0.00855 -0.02799 -0.03654 3.05237 D64 0.99073 0.00019 -0.00863 -0.02788 -0.03652 0.95421 D65 -2.18414 -0.00033 0.00928 -0.01712 -0.00783 -2.19197 D66 2.00101 -0.00002 0.01262 -0.01711 -0.00448 1.99652 D67 -0.10339 0.00054 0.01698 -0.01609 0.00089 -0.10250 D68 0.97415 -0.00025 0.01265 -0.01945 -0.00680 0.96736 D69 -1.12388 0.00006 0.01600 -0.01945 -0.00345 -1.12733 D70 3.05490 0.00062 0.02035 -0.01843 0.00192 3.05683 Item Value Threshold Converged? Maximum Force 0.007793 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.618186 0.001800 NO RMS Displacement 0.083382 0.001200 NO Predicted change in Energy=-4.222759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.948127 -4.708635 0.741488 2 6 0 7.398290 -5.911219 1.561732 3 8 0 6.417194 -5.076749 -0.484830 4 6 0 4.479480 -0.838599 2.414155 5 6 0 4.805508 -2.221986 2.218314 6 6 0 4.228139 -3.472493 2.551173 7 7 0 4.949843 -4.448156 2.109143 8 7 0 6.023360 -3.881799 1.492571 9 6 0 5.950771 -2.547028 1.520684 10 7 0 6.851217 -1.694722 0.974665 11 6 0 6.554751 -0.444654 1.140932 12 7 0 5.449842 -0.025386 1.815161 13 1 0 7.783889 -4.072299 0.507167 14 1 0 8.124214 -6.473595 0.988062 15 1 0 7.845641 -5.594905 2.497019 16 1 0 6.561381 -6.557826 1.797133 17 1 0 5.557146 -5.456937 -0.342038 18 7 0 7.306804 0.595606 0.666253 19 1 0 3.322037 -3.662629 3.088790 20 1 0 5.310919 0.959509 1.888518 21 8 0 3.544056 -0.349807 2.979914 22 6 0 8.262896 0.297962 -0.137814 23 7 0 9.092381 1.194862 -0.655206 24 1 0 8.439303 -0.719650 -0.444197 25 6 0 9.000928 2.609055 -0.341134 26 6 0 10.130001 0.807892 -1.588932 27 1 0 9.898727 2.933578 0.174608 28 1 0 8.144144 2.780978 0.286189 29 1 0 8.901235 3.181954 -1.256780 30 1 0 11.096722 1.152484 -1.238442 31 1 0 9.944065 1.239141 -2.566990 32 1 0 10.162991 -0.267947 -1.684307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523698 0.000000 3 O 1.386092 2.418120 0.000000 4 C 4.885613 5.914183 5.488239 0.000000 5 C 3.599341 4.556760 4.249022 1.434715 0.000000 6 C 3.493042 4.120223 4.072212 2.649405 1.417011 7 N 2.435461 2.904325 3.045807 3.652832 2.233514 8 N 1.450165 2.452297 2.343742 3.534678 2.182852 9 C 2.504878 3.662619 3.261767 2.425225 1.379843 10 N 3.024473 4.292177 3.708990 2.903484 2.451448 11 C 4.300678 5.547248 4.911041 2.466382 2.716526 12 N 5.032937 6.205136 5.634004 1.400611 2.324382 13 H 1.076256 2.154627 1.964900 5.001254 3.901594 14 H 2.135196 1.082741 2.652264 6.860831 5.532043 15 H 2.161689 1.083947 3.346695 5.827552 4.549359 16 H 2.164132 1.083481 2.724286 6.117564 4.696806 17 H 1.915414 2.687103 0.951113 5.485162 4.193479 18 N 5.316887 6.568792 5.855938 3.620203 4.074826 19 H 4.444377 4.899378 4.934622 3.125692 2.243628 20 H 6.010324 7.188242 6.579745 2.049580 3.238227 21 O 5.966376 6.913441 6.527125 1.197505 2.382510 22 C 5.250505 6.495377 5.693378 4.703037 4.884159 23 N 6.434272 7.634209 6.820466 5.902101 6.189446 24 H 4.420572 5.662142 4.803633 4.885133 4.748731 25 C 7.676891 8.876058 8.109742 6.318341 6.891392 26 C 6.781390 7.907931 7.045067 7.117867 7.212871 27 H 8.211628 9.295523 8.759068 6.972312 7.529772 28 H 7.598162 8.816893 8.082123 5.573091 6.317377 29 H 8.370728 9.637875 8.658668 7.013738 7.619305 30 H 7.448737 8.450756 7.827468 7.816251 7.931935 31 H 7.436244 8.640311 7.527595 7.680528 7.828365 32 H 5.994960 7.072966 6.212432 7.030315 6.910234 6 7 8 9 10 6 C 0.000000 7 N 1.291575 0.000000 8 N 2.123908 1.361382 0.000000 9 C 2.210397 2.227651 1.337039 0.000000 10 N 3.539264 3.533223 2.395179 1.354757 0.000000 11 C 4.070591 4.420542 3.495710 2.220130 1.295456 12 N 3.730526 4.460642 3.912149 2.587726 2.336016 13 H 4.145007 3.277104 2.026518 2.591137 2.596402 14 H 5.160361 3.928849 3.374244 4.519454 4.945536 15 H 4.194506 3.138651 2.695247 3.719317 4.303239 16 H 3.941049 2.673034 2.746515 4.066420 4.940672 17 H 3.751659 2.719327 2.462561 3.477390 4.190774 18 N 5.438799 5.751238 4.730454 3.527751 2.355479 19 H 1.070609 2.055848 3.145329 3.257877 4.560405 20 H 4.610225 5.424196 4.909441 3.583366 3.201967 21 O 3.225362 4.419383 4.564439 3.570632 4.094770 22 C 6.142170 6.208927 5.014387 4.023743 2.683512 23 N 7.464979 7.526347 6.309067 5.348453 4.003622 24 H 5.855279 5.709434 4.425725 3.659625 2.342210 25 C 8.254101 8.498199 7.372894 6.273358 4.987492 26 C 8.384160 8.254444 6.953658 6.196060 4.856493 27 H 8.879267 9.095268 7.950149 6.887331 5.598980 28 H 7.718235 8.110925 7.095469 5.892581 4.709305 29 H 8.978864 9.228299 8.107879 7.017177 5.741418 30 H 9.106538 8.964241 7.651238 6.912306 5.570344 31 H 9.003716 8.896844 7.620761 6.854966 5.542254 32 H 7.964350 7.683835 6.347364 5.762723 4.480364 11 12 13 14 15 11 C 0.000000 12 N 1.360586 0.000000 13 H 3.882299 4.851405 0.000000 14 H 6.231750 7.029634 2.472509 0.000000 15 H 5.480005 6.101175 2.506323 1.768234 0.000000 16 H 6.148294 6.626358 3.055549 1.761856 1.751109 17 H 5.321409 5.845234 2.756221 3.064735 3.649177 18 N 1.368593 2.270227 4.694919 7.123575 6.478000 19 H 4.959833 4.402183 5.171143 5.947730 4.954480 20 H 2.019326 0.997346 5.774323 7.998530 7.053753 21 O 3.529184 2.256972 6.160163 7.902285 6.800579 22 C 2.259299 3.439759 4.443493 6.865917 6.468565 23 N 3.514782 4.567254 5.550338 7.902082 7.588927 24 H 2.477860 3.810981 3.546113 5.937890 5.724622 25 C 4.183950 4.919360 6.844070 9.221167 8.757554 26 C 4.669416 5.846887 5.806388 7.980234 7.931526 27 H 4.850610 5.589228 7.325671 9.607576 9.074348 28 H 3.696141 4.180035 6.866297 9.281172 8.667889 29 H 4.940373 5.624585 7.548785 9.943475 9.604089 30 H 5.370454 6.526801 6.428093 8.482347 8.369615 31 H 5.298236 6.403149 6.506013 8.685422 8.760808 32 H 4.586131 5.875277 4.993574 7.057495 7.157519 16 17 18 19 20 16 H 0.000000 17 H 2.607010 0.000000 18 N 7.280532 6.380535 0.000000 19 H 4.532537 4.470552 6.315031 0.000000 20 H 7.621177 6.797557 2.368526 5.173051 0.000000 21 O 7.003051 6.416438 4.517202 3.322038 2.455048 22 C 7.324002 6.362519 1.284223 7.106992 3.641132 23 N 8.516108 7.539389 2.300792 8.420783 4.563483 24 H 6.529506 5.546094 2.060473 6.879646 4.248284 25 C 9.723954 8.770397 2.817598 9.129523 4.616115 26 C 8.857443 7.855815 3.619581 9.392284 5.944679 27 H 10.191037 9.461342 3.525038 9.759880 5.280381 28 H 9.591734 8.657394 2.370957 8.522168 3.729929 29 H 10.472087 9.308604 3.595755 9.841734 5.265218 30 H 9.446318 8.670345 4.278020 10.117113 6.579562 31 H 9.554100 8.308606 4.221746 9.993320 6.433956 32 H 8.040808 7.066902 3.798507 9.005829 6.149336 21 22 23 24 25 21 O 0.000000 22 C 5.692740 0.000000 23 N 6.810581 1.326713 0.000000 24 H 5.985379 1.077275 2.033811 0.000000 25 C 7.040006 2.434580 1.451533 3.377324 0.000000 26 C 8.098722 2.419060 1.448532 2.549953 2.464953 27 H 7.683243 3.117696 2.088522 3.982325 1.085057 28 H 6.182134 2.521756 2.073920 3.588172 1.075719 29 H 7.689101 3.158634 2.084937 4.012004 1.084693 30 H 8.780329 3.157872 2.087904 3.346280 2.705385 31 H 8.617019 3.100490 2.093381 3.256904 2.778597 32 H 8.097652 2.514409 2.084482 2.170947 3.381071 26 27 28 29 30 26 C 0.000000 27 H 2.771661 0.000000 28 H 3.369389 1.764738 0.000000 29 H 2.693764 1.762258 1.764857 0.000000 30 H 1.084498 2.569863 3.700569 2.989857 0.000000 31 H 1.084963 3.223279 3.709125 2.564891 1.761013 32 H 1.080562 3.711491 4.153859 3.698192 1.757349 31 32 31 H 0.000000 32 H 1.760220 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263199 -2.066399 -0.042607 2 6 0 3.290405 -2.666477 -0.994662 3 8 0 2.434060 -2.505338 1.261000 4 6 0 0.801693 2.594418 0.057406 5 6 0 1.717281 1.490942 0.007937 6 6 0 3.123327 1.318066 0.040586 7 7 0 3.437756 0.067039 -0.024463 8 7 0 2.265197 -0.618230 -0.118651 9 6 0 1.215207 0.208459 -0.076471 10 7 0 -0.086481 -0.163860 -0.124989 11 6 0 -0.916304 0.829429 -0.070434 12 7 0 -0.518137 2.127842 0.011928 13 1 0 1.267427 -2.371205 -0.314375 14 1 0 3.222823 -3.746033 -0.946495 15 1 0 3.110615 -2.339658 -2.012407 16 1 0 4.295483 -2.366277 -0.723314 17 1 0 3.202845 -2.081014 1.626424 18 7 0 -2.278416 0.697802 -0.089736 19 1 0 3.882543 2.069611 0.111116 20 1 0 -1.235434 2.819835 0.048401 21 8 0 1.027540 3.767957 0.133686 22 6 0 -2.745672 -0.493215 0.021525 23 7 0 -4.040873 -0.778992 -0.009324 24 1 0 -2.092766 -1.339686 0.154658 25 6 0 -5.057035 0.241650 -0.190022 26 6 0 -4.514779 -2.137235 0.160492 27 1 0 -5.591385 0.073055 -1.119213 28 1 0 -4.589929 1.210345 -0.214801 29 1 0 -5.766351 0.201535 0.629625 30 1 0 -5.150548 -2.418859 -0.671747 31 1 0 -5.086292 -2.230573 1.077992 32 1 0 -3.679089 -2.821057 0.200790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5850734 0.2591619 0.1863183 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.8057982762 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003811 -0.000389 -0.001979 Ang= 0.49 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000872 -0.000529 0.004052 Ang= 0.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.267399022 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003829995 0.002395258 0.005341559 2 6 -0.002340287 0.001035920 -0.000076269 3 8 -0.007026011 -0.002184899 -0.002565088 4 6 -0.000097944 0.000114944 -0.000134410 5 6 -0.000325055 -0.000704576 0.000096323 6 6 -0.000039779 0.000630812 -0.000101314 7 7 -0.000432395 0.000385079 -0.000578609 8 7 0.001385009 -0.001393069 -0.002086979 9 6 0.000597955 0.000330705 0.000316796 10 7 0.000146060 -0.000322618 0.000164928 11 6 -0.001257414 -0.000027377 -0.000524514 12 7 0.000704811 0.000042660 0.000335720 13 1 0.001790955 0.000037186 0.001659261 14 1 0.000570527 -0.000233196 -0.000129954 15 1 0.000853868 0.000578035 -0.000614717 16 1 -0.000036629 0.000506462 -0.001025757 17 1 0.001985212 -0.001262420 -0.000953634 18 7 -0.000780734 0.000448797 0.000926959 19 1 -0.000020090 -0.000003546 0.000120746 20 1 0.000129373 0.000085449 -0.000071701 21 8 -0.000312376 0.000317827 0.000350174 22 6 0.001293339 0.000462458 -0.000898143 23 7 -0.000343078 -0.000417326 0.000291111 24 1 0.000381961 -0.000042125 -0.000151819 25 6 -0.000179492 -0.000597974 -0.000103806 26 6 -0.000229928 -0.000307735 0.000436262 27 1 -0.000075522 0.000006713 -0.000041054 28 1 -0.000100850 0.000282123 0.000227681 29 1 -0.000141317 -0.000053783 0.000043399 30 1 -0.000130418 -0.000066015 0.000073432 31 1 0.000159820 0.000120725 -0.000011635 32 1 0.000040431 -0.000164492 -0.000314946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026011 RMS 0.001255341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005959486 RMS 0.000749226 Search for a local minimum. Step number 47 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 45 47 DE= -1.87D-03 DEPred=-4.22D-03 R= 4.42D-01 Trust test= 4.42D-01 RLast= 9.99D-01 DXMaxT set to 8.16D-01 ITU= 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00217 0.00264 0.00433 0.00566 Eigenvalues --- 0.00889 0.01151 0.01287 0.01427 0.01621 Eigenvalues --- 0.01756 0.01958 0.02129 0.02303 0.02619 Eigenvalues --- 0.02812 0.03822 0.04402 0.05411 0.05503 Eigenvalues --- 0.05626 0.05771 0.06352 0.06647 0.07472 Eigenvalues --- 0.07497 0.07622 0.07743 0.08870 0.09439 Eigenvalues --- 0.15540 0.15662 0.15819 0.15877 0.15923 Eigenvalues --- 0.16027 0.16088 0.16111 0.16177 0.16269 Eigenvalues --- 0.16535 0.16819 0.18027 0.19074 0.21773 Eigenvalues --- 0.22565 0.23812 0.24212 0.24702 0.24947 Eigenvalues --- 0.25107 0.25530 0.26412 0.27550 0.28211 Eigenvalues --- 0.28791 0.33277 0.33381 0.33515 0.33577 Eigenvalues --- 0.33718 0.33912 0.33977 0.34031 0.34084 Eigenvalues --- 0.34165 0.34325 0.34798 0.35972 0.36188 Eigenvalues --- 0.37006 0.37591 0.37756 0.39244 0.40945 Eigenvalues --- 0.42786 0.44768 0.46724 0.47396 0.47999 Eigenvalues --- 0.48644 0.50331 0.51465 0.52992 0.64106 Eigenvalues --- 0.68081 0.71455 0.79885 0.85578 1.10005 RFO step: Lambda=-2.64416495D-03 EMin= 7.78149787D-04 Quartic linear search produced a step of -0.23150. Iteration 1 RMS(Cart)= 0.07360951 RMS(Int)= 0.03525832 Iteration 2 RMS(Cart)= 0.02863642 RMS(Int)= 0.00757918 Iteration 3 RMS(Cart)= 0.00909406 RMS(Int)= 0.00094961 Iteration 4 RMS(Cart)= 0.00018157 RMS(Int)= 0.00093333 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00093333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87937 -0.00277 -0.00299 0.00549 0.00250 2.88187 R2 2.61933 0.00596 0.00222 0.02213 0.02435 2.64369 R3 2.74042 -0.00158 0.00009 -0.01727 -0.01719 2.72323 R4 2.03383 0.00105 -0.00010 0.00937 0.00927 2.04310 R5 2.04608 0.00057 0.00050 0.00342 0.00393 2.05001 R6 2.04836 -0.00001 -0.00058 0.00214 0.00156 2.04992 R7 2.04748 -0.00050 0.00050 -0.00662 -0.00612 2.04136 R8 1.79734 -0.00143 -0.00220 0.00363 0.00144 1.79878 R9 2.71122 0.00053 0.00035 -0.00221 -0.00185 2.70937 R10 2.64677 -0.00001 -0.00119 0.01261 0.01143 2.65820 R11 2.26296 0.00054 -0.00046 0.00608 0.00562 2.26858 R12 2.67776 -0.00070 0.00010 -0.00202 -0.00193 2.67584 R13 2.60753 0.00061 -0.00254 0.02374 0.02119 2.62872 R14 2.44072 0.00019 -0.00031 -0.00039 -0.00070 2.44002 R15 2.02316 0.00008 -0.00005 0.00067 0.00062 2.02378 R16 2.57264 0.00022 -0.00113 0.00640 0.00528 2.57791 R17 2.52664 0.00020 0.00007 -0.00076 -0.00068 2.52596 R18 2.56012 -0.00074 0.00120 -0.01165 -0.01046 2.54966 R19 2.44806 -0.00006 -0.00064 0.00565 0.00500 2.45306 R20 2.57114 -0.00051 0.00097 -0.01277 -0.01179 2.55934 R21 2.58627 -0.00047 -0.00030 0.00210 0.00180 2.58807 R22 1.88471 0.00006 -0.00016 0.00182 0.00166 1.88637 R23 2.42683 0.00096 0.00021 0.00279 0.00299 2.42982 R24 2.50712 -0.00167 -0.00049 -0.00128 -0.00177 2.50536 R25 2.03576 0.00015 -0.00018 0.00280 0.00262 2.03838 R26 2.74300 -0.00029 -0.00044 0.00249 0.00205 2.74505 R27 2.73733 -0.00012 0.00004 -0.00090 -0.00085 2.73647 R28 2.05046 -0.00008 0.00007 -0.00157 -0.00150 2.04896 R29 2.03281 0.00026 -0.00008 0.00249 0.00241 2.03522 R30 2.04977 -0.00005 -0.00010 0.00079 0.00069 2.05046 R31 2.04940 -0.00011 0.00010 -0.00138 -0.00128 2.04813 R32 2.05028 0.00003 -0.00016 0.00127 0.00111 2.05140 R33 2.04197 0.00019 -0.00005 0.00197 0.00192 2.04389 A1 1.96041 -0.00131 0.00637 -0.07541 -0.07322 1.88719 A2 1.93863 0.00099 -0.00204 0.01257 0.00390 1.94253 A3 1.93310 -0.00090 -0.00759 0.04050 0.03316 1.96626 A4 1.94484 -0.00074 0.01010 -0.11421 -0.10741 1.83743 A5 1.83574 0.00200 -0.00550 0.10968 0.10692 1.94265 A6 1.84508 0.00005 -0.00286 0.04032 0.03888 1.88396 A7 1.89948 0.00028 0.00153 -0.00205 -0.00060 1.89888 A8 1.93490 -0.00061 -0.00222 0.01136 0.00913 1.94403 A9 1.93882 -0.00096 -0.00054 -0.00979 -0.01041 1.92840 A10 1.90926 -0.00014 -0.00237 0.00192 -0.00046 1.90880 A11 1.89971 0.00026 0.00421 -0.02729 -0.02324 1.87647 A12 1.88123 0.00119 -0.00061 0.02533 0.02471 1.90594 A13 1.89621 0.00166 0.00985 -0.03804 -0.02818 1.86803 A14 1.92200 -0.00033 0.00055 -0.00736 -0.00677 1.91523 A15 2.25954 0.00029 -0.00081 0.01266 0.01183 2.27137 A16 2.10162 0.00005 0.00026 -0.00530 -0.00506 2.09656 A17 2.38367 -0.00013 -0.00056 0.00469 0.00405 2.38773 A18 2.07689 0.00016 0.00007 0.00212 0.00215 2.07903 A19 1.82251 -0.00002 0.00046 -0.00651 -0.00609 1.81642 A20 1.93753 -0.00007 -0.00088 0.00835 0.00748 1.94502 A21 2.23894 0.00002 0.00072 -0.00660 -0.00589 2.23306 A22 2.10670 0.00005 0.00016 -0.00176 -0.00161 2.10509 A23 1.85601 0.00051 0.00054 -0.00224 -0.00166 1.85435 A24 2.09466 -0.00023 0.00069 0.00211 0.00265 2.09731 A25 2.23282 0.00095 0.00017 -0.00032 -0.00031 2.23251 A26 1.94226 -0.00071 -0.00053 0.00252 0.00189 1.94415 A27 1.86592 0.00029 0.00038 -0.00177 -0.00136 1.86456 A28 2.22337 -0.00014 -0.00026 0.00132 0.00105 2.22442 A29 2.19382 -0.00015 -0.00013 0.00047 0.00032 2.19414 A30 1.98585 -0.00021 0.00056 -0.00833 -0.00778 1.97807 A31 2.14934 0.00066 -0.00065 0.01159 0.01095 2.16028 A32 2.16904 -0.00058 -0.00106 0.00533 0.00425 2.17329 A33 1.96481 -0.00008 0.00170 -0.01690 -0.01522 1.94958 A34 2.20885 -0.00014 -0.00030 0.00084 0.00047 2.20932 A35 2.03242 0.00022 -0.00075 0.01014 0.00927 2.04169 A36 2.04190 -0.00008 0.00105 -0.01113 -0.01020 2.03170 A37 2.03767 -0.00057 -0.00091 0.00035 -0.00055 2.03712 A38 2.15670 -0.00028 0.00004 -0.00012 -0.00010 2.15661 A39 2.11638 0.00052 -0.00010 0.00357 0.00346 2.11984 A40 2.01009 -0.00023 0.00006 -0.00351 -0.00346 2.00663 A41 2.13515 -0.00044 -0.00011 -0.00208 -0.00224 2.13290 A42 2.11606 -0.00013 -0.00028 0.00002 -0.00031 2.11575 A43 2.03184 0.00057 0.00036 0.00239 0.00269 2.03453 A44 1.91995 -0.00000 0.00048 -0.00690 -0.00642 1.91354 A45 1.90930 0.00037 -0.00046 0.00920 0.00874 1.91804 A46 1.91529 -0.00009 -0.00028 0.00374 0.00346 1.91875 A47 1.91138 -0.00017 -0.00052 0.00389 0.00338 1.91476 A48 1.89581 0.00003 0.00037 -0.00313 -0.00276 1.89305 A49 1.91205 -0.00014 0.00041 -0.00693 -0.00654 1.90551 A50 1.92338 -0.00022 0.00069 -0.00901 -0.00832 1.91506 A51 1.93065 0.00007 -0.00055 0.00535 0.00479 1.93544 A52 1.92276 0.00036 -0.00006 0.00581 0.00574 1.92850 A53 1.89421 -0.00004 -0.00064 0.00465 0.00402 1.89823 A54 1.89406 -0.00002 0.00080 -0.00695 -0.00614 1.88792 A55 1.89801 -0.00016 -0.00024 0.00000 -0.00026 1.89775 D1 1.00076 0.00081 -0.00871 0.10658 0.09733 1.09809 D2 3.10140 0.00044 -0.01203 0.11467 0.10206 -3.07972 D3 -1.09050 0.00090 -0.01459 0.14762 0.13241 -0.95809 D4 -3.09101 -0.00040 0.00845 -0.09286 -0.08409 3.10808 D5 -0.99037 -0.00077 0.00513 -0.08478 -0.07937 -1.06974 D6 1.10091 -0.00031 0.00257 -0.05182 -0.04901 1.05190 D7 -1.04617 -0.00027 -0.00079 -0.00960 -0.01006 -1.05623 D8 1.05447 -0.00064 -0.00411 -0.00152 -0.00533 1.04914 D9 -3.13743 -0.00018 -0.00667 0.03143 0.02502 -3.11241 D10 1.28086 -0.00097 -0.12406 -0.38375 -0.50346 0.77741 D11 -0.90716 -0.00070 -0.13514 -0.25285 -0.39331 -1.30047 D12 -2.89821 -0.00152 -0.13334 -0.30666 -0.43904 2.94594 D13 -0.87314 -0.00022 -0.00188 0.06522 0.06256 -0.81059 D14 2.46009 -0.00021 -0.00421 0.03453 0.02954 2.48962 D15 1.32694 -0.00175 0.01321 -0.11157 -0.09697 1.22997 D16 -1.62302 -0.00174 0.01088 -0.14226 -0.12999 -1.75301 D17 -2.97102 0.00029 0.00989 -0.01506 -0.00578 -2.97680 D18 0.36221 0.00029 0.00757 -0.04575 -0.03880 0.32341 D19 -3.11881 -0.00012 0.00179 -0.02937 -0.02765 3.13673 D20 0.00362 -0.00002 0.00024 -0.00410 -0.00390 -0.00028 D21 0.01587 0.00004 0.00265 -0.02996 -0.02737 -0.01150 D22 3.13829 0.00015 0.00110 -0.00469 -0.00362 3.13468 D23 -0.00267 0.00013 -0.00079 0.00849 0.00770 0.00503 D24 3.13320 0.00011 0.00172 -0.02273 -0.02112 3.11208 D25 -3.13807 -0.00002 -0.00156 0.00893 0.00737 -3.13070 D26 -0.00220 -0.00004 0.00095 -0.02228 -0.02145 -0.02365 D27 3.12986 0.00018 -0.00030 0.01458 0.01429 -3.13904 D28 -0.00879 0.00002 -0.00229 0.02040 0.01809 0.00930 D29 0.00558 0.00008 0.00111 -0.00829 -0.00715 -0.00157 D30 -3.13307 -0.00007 -0.00089 -0.00248 -0.00335 -3.13642 D31 3.13272 -0.00017 0.00001 -0.00658 -0.00654 3.12618 D32 0.00385 -0.00002 0.00130 -0.00888 -0.00756 -0.00372 D33 -0.02248 -0.00010 -0.00111 0.01145 0.01030 -0.01218 D34 3.13184 0.00005 0.00018 0.00915 0.00927 3.14111 D35 0.01334 -0.00003 -0.00063 0.00163 0.00101 0.01434 D36 -3.13094 0.00011 0.00119 -0.00369 -0.00249 -3.13343 D37 -3.00837 -0.00018 -0.00210 -0.01967 -0.02178 -3.03015 D38 -0.02871 -0.00002 -0.00009 0.00597 0.00591 -0.02280 D39 2.99595 0.00009 0.00305 0.01725 0.02030 3.01625 D40 -0.15809 -0.00006 0.00179 0.01951 0.02131 -0.13678 D41 0.03229 0.00007 0.00079 -0.01124 -0.01044 0.02185 D42 -3.12175 -0.00008 -0.00047 -0.00898 -0.00943 -3.13118 D43 -0.01221 -0.00004 -0.00220 0.01730 0.01507 0.00286 D44 -3.13881 0.00014 -0.00068 0.01460 0.01387 -3.12494 D45 0.01292 0.00015 0.00155 -0.01237 -0.01088 0.00205 D46 -3.12964 -0.00036 -0.00095 -0.00050 -0.00146 -3.13110 D47 -0.00631 -0.00021 -0.00014 -0.00003 -0.00013 -0.00644 D48 3.14104 -0.00020 -0.00267 0.03127 0.02849 -3.11366 D49 3.13615 0.00024 0.00211 -0.01066 -0.00850 3.12766 D50 0.00031 0.00026 -0.00042 0.02064 0.02012 0.02044 D51 0.16495 -0.00013 -0.00058 0.00630 0.00574 0.17069 D52 -2.97753 -0.00059 -0.00286 0.01708 0.01419 -2.96334 D53 -3.11548 0.00009 -0.00150 0.02197 0.02046 -3.09502 D54 0.03274 -0.00010 -0.00302 0.03382 0.03081 0.06355 D55 0.01331 -0.00011 -0.00127 0.02723 0.02594 0.03926 D56 -3.10948 -0.00013 0.00006 0.00564 0.00571 -3.10377 D57 -3.13454 0.00007 0.00017 0.01607 0.01623 -3.11831 D58 0.02586 0.00005 0.00150 -0.00552 -0.00400 0.02185 D59 2.02896 0.00008 0.00532 0.05018 0.05550 2.08446 D60 -0.07127 0.00006 0.00594 0.04389 0.04985 -0.02142 D61 -2.16943 0.00006 0.00590 0.04439 0.05028 -2.11915 D62 -1.13058 0.00010 0.00405 0.07077 0.07482 -1.05577 D63 3.05237 0.00008 0.00467 0.06449 0.06917 3.12154 D64 0.95421 0.00008 0.00463 0.06498 0.06960 1.02381 D65 -2.19197 0.00009 0.00593 0.01623 0.02217 -2.16980 D66 1.99652 0.00023 0.00663 0.01284 0.01950 2.01602 D67 -0.10250 0.00015 0.00732 0.00560 0.01292 -0.08958 D68 0.96736 0.00007 0.00718 -0.00409 0.00308 0.97043 D69 -1.12733 0.00021 0.00789 -0.00749 0.00041 -1.12693 D70 3.05683 0.00013 0.00858 -0.01472 -0.00617 3.05066 Item Value Threshold Converged? Maximum Force 0.005959 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.662784 0.001800 NO RMS Displacement 0.087416 0.001200 NO Predicted change in Energy=-2.177465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.969783 -4.697976 0.748172 2 6 0 7.372089 -5.921281 1.565091 3 8 0 6.278276 -5.139471 -0.384984 4 6 0 4.473282 -0.827171 2.379144 5 6 0 4.800656 -2.209291 2.183774 6 6 0 4.238221 -3.462158 2.528769 7 7 0 4.961742 -4.439789 2.095229 8 7 0 6.032343 -3.873242 1.467689 9 6 0 5.958884 -2.538727 1.487338 10 7 0 6.856761 -1.692372 0.941540 11 6 0 6.558166 -0.441578 1.118811 12 7 0 5.458542 -0.017223 1.785897 13 1 0 7.815689 -4.081746 0.476853 14 1 0 8.049253 -6.528904 0.974267 15 1 0 7.859908 -5.635665 2.490936 16 1 0 6.506207 -6.526144 1.791621 17 1 0 5.665552 -5.807667 -0.094907 18 7 0 7.303252 0.608059 0.651089 19 1 0 3.333553 -3.651318 3.069789 20 1 0 5.323092 0.970517 1.835659 21 8 0 3.535368 -0.325161 2.935428 22 6 0 8.254571 0.323107 -0.165670 23 7 0 9.090438 1.225265 -0.660773 24 1 0 8.416933 -0.685894 -0.510733 25 6 0 9.031641 2.626052 -0.280726 26 6 0 10.115843 0.855233 -1.613955 27 1 0 9.969253 2.918690 0.178480 28 1 0 8.222775 2.784069 0.412587 29 1 0 8.872789 3.241614 -1.160045 30 1 0 11.087416 1.160240 -1.242892 31 1 0 9.942944 1.332665 -2.573429 32 1 0 10.130778 -0.216734 -1.757050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525019 0.000000 3 O 1.398979 2.368638 0.000000 4 C 4.886278 5.917408 5.430868 0.000000 5 C 3.599947 4.557840 4.167473 1.433735 0.000000 6 C 3.487004 4.098425 3.932576 2.649678 1.415991 7 N 2.431759 2.878478 2.893834 3.656529 2.238059 8 N 1.441070 2.449259 2.257479 3.541181 2.190563 9 C 2.496125 3.666724 3.220476 2.435519 1.391058 10 N 3.013938 4.305584 3.738556 2.914832 2.457218 11 C 4.292287 5.557768 4.940641 2.466548 2.710682 12 N 5.026944 6.210340 5.623354 1.406660 2.322989 13 H 1.081162 2.182872 2.055525 5.038119 3.938285 14 H 2.137445 1.084818 2.629533 6.875391 5.538533 15 H 2.169980 1.084773 3.319440 5.882461 4.603631 16 H 2.155431 1.080243 2.590834 6.079165 4.658101 17 H 1.908720 2.383437 0.951872 5.687510 4.346118 18 N 5.317390 6.593362 5.929428 3.613141 4.068116 19 H 4.439320 4.870998 4.777180 3.122783 2.239834 20 H 6.002169 7.195031 6.570813 2.061367 3.241188 21 O 5.975015 6.922052 6.459586 1.200479 2.390791 22 C 5.262800 6.539625 5.813226 4.700783 4.884921 23 N 6.447255 7.679865 6.963776 5.896755 6.187880 24 H 4.447009 5.728003 4.942066 4.891189 4.760101 25 C 7.677974 8.900453 8.239857 6.307004 6.881536 26 C 6.805547 7.972181 7.223141 7.114339 7.215627 27 H 8.205789 9.317352 8.881146 7.005719 7.551939 28 H 7.593655 8.822417 8.197540 5.564809 6.307269 29 H 8.384498 9.676627 8.807656 6.959636 7.581276 30 H 7.432223 8.475634 7.971838 7.798444 7.913226 31 H 7.499424 8.738214 7.752911 7.688307 7.849813 32 H 6.029060 7.154638 6.399819 7.034770 6.921747 6 7 8 9 10 6 C 0.000000 7 N 1.291202 0.000000 8 N 2.124560 1.364174 0.000000 9 C 2.213139 2.231112 1.336680 0.000000 10 N 3.536692 3.531345 2.390124 1.349221 0.000000 11 C 4.061284 4.414482 3.489201 2.212009 1.298103 12 N 3.729426 4.461119 3.911443 2.587945 2.339675 13 H 4.170434 3.300356 2.050744 2.617196 2.616216 14 H 5.132774 3.892773 3.371043 4.533696 4.981481 15 H 4.224001 3.160074 2.737365 3.769898 4.353906 16 H 3.882674 2.613508 2.714289 4.036291 4.920455 17 H 3.797678 2.676403 2.513611 3.643557 4.407817 18 N 5.430171 5.748824 4.729069 3.522626 2.361291 19 H 1.070938 2.054861 3.146338 3.261038 4.558498 20 H 4.615837 5.428569 4.909220 3.583343 3.200401 21 O 3.240390 4.435160 4.580177 3.587515 4.108103 22 C 6.141604 6.216073 5.021504 4.024016 2.691086 23 N 7.462515 7.532232 6.314829 5.346836 4.008656 24 H 5.865820 5.728971 4.445178 3.669780 2.357166 25 C 8.242357 8.493254 7.368417 6.264410 4.987266 26 C 8.387400 8.268015 6.966346 6.198169 4.862352 27 H 8.892908 9.104741 7.955605 6.897795 5.615315 28 H 7.705209 8.102453 7.087384 5.883234 4.710022 29 H 8.945788 9.213959 8.099030 6.993698 5.729332 30 H 9.083142 8.945796 7.631314 6.887551 5.550458 31 H 9.031424 8.940356 7.663217 6.881151 5.570492 32 H 7.976419 7.706697 6.369157 5.772557 4.492113 11 12 13 14 15 11 C 0.000000 12 N 1.354346 0.000000 13 H 3.904395 4.877508 0.000000 14 H 6.268953 7.054964 2.508098 0.000000 15 H 5.527731 6.150653 2.544239 1.770315 0.000000 16 H 6.121872 6.592699 3.068947 1.746158 1.764794 17 H 5.573579 6.091758 2.815812 2.710230 3.395787 18 N 1.369545 2.254268 4.720934 7.183119 6.532916 19 H 4.950442 4.401204 5.195972 5.908430 4.976002 20 H 2.008305 0.998225 5.795235 8.025912 7.106790 21 O 3.528591 2.261602 6.203037 7.918822 6.862993 22 C 2.261067 3.426692 4.473051 6.949221 6.536076 23 N 3.515351 4.551994 5.575262 7.992782 7.649827 24 H 2.483973 3.804433 3.587288 6.039965 5.815542 25 C 4.181763 4.901518 6.859083 9.292649 8.792670 26 C 4.669775 5.831864 5.834034 8.092908 8.004445 27 H 4.879666 5.616929 7.330278 9.673506 9.108995 28 H 3.697901 4.168238 6.878173 9.331509 8.680042 29 H 4.910862 5.563783 7.578159 10.034766 9.652030 30 H 5.353277 6.499555 6.414058 8.559741 8.398965 31 H 5.313878 6.398108 6.568507 8.830429 8.862532 32 H 4.591807 5.867033 5.028746 7.185842 7.250314 16 17 18 19 20 16 H 0.000000 17 H 2.186755 0.000000 18 N 7.268627 6.663340 0.000000 19 H 4.468117 4.483677 6.304832 0.000000 20 H 7.589573 7.056071 2.335725 5.180994 0.000000 21 O 6.970392 6.616531 4.504004 3.334982 2.466623 22 C 7.334848 6.655405 1.285807 7.104974 3.608050 23 N 8.530933 7.842970 2.301296 8.416643 4.526584 24 H 6.562029 5.828856 2.065050 6.888732 4.221505 25 C 9.717774 9.082549 2.815654 9.115895 4.579653 26 C 8.894501 8.155172 3.619695 9.393930 5.906233 27 H 10.188218 9.733750 3.559486 9.775336 5.303625 28 H 9.567047 8.978577 2.374326 8.507609 3.704358 29 H 10.474833 9.659729 3.560796 9.802404 5.170345 30 H 9.448611 8.903157 4.267549 10.093201 6.537653 31 H 9.624225 8.684670 4.229722 10.018485 6.396424 32 H 8.095630 7.345713 3.804514 9.016486 6.118085 21 22 23 24 25 21 O 0.000000 22 C 5.684007 0.000000 23 N 6.796711 1.325779 0.000000 24 H 5.986303 1.078663 2.031908 0.000000 25 C 7.018713 2.433235 1.452617 3.376353 0.000000 26 C 8.086586 2.417649 1.448080 2.545283 2.467548 27 H 7.714804 3.129796 2.084310 3.984688 1.084262 28 H 6.164724 2.528185 2.082020 3.595950 1.076994 29 H 7.614646 3.144623 2.088613 4.006835 1.085058 30 H 8.757752 3.144235 2.081109 3.328025 2.701959 31 H 8.611209 3.109199 2.096796 3.264660 2.785643 32 H 8.095094 2.518745 2.088898 2.170411 3.386601 26 27 28 29 30 26 C 0.000000 27 H 2.737182 0.000000 28 H 3.378015 1.767234 0.000000 29 H 2.728742 1.760160 1.762111 0.000000 30 H 1.083822 2.522446 3.685594 3.040322 0.000000 31 H 1.085553 3.176345 3.739230 2.605182 1.763483 32 H 1.081579 3.688258 4.165647 3.728153 1.753731 31 32 31 H 0.000000 32 H 1.761362 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271139 -2.053641 -0.062635 2 6 0 3.339916 -2.631229 -0.984477 3 8 0 2.615975 -2.370319 1.255676 4 6 0 0.763551 2.592655 0.059121 5 6 0 1.688346 1.498006 0.013341 6 6 0 3.094719 1.333600 0.024034 7 7 0 3.424707 0.086983 -0.041201 8 7 0 2.256571 -0.613627 -0.115848 9 6 0 1.196595 0.199348 -0.068575 10 7 0 -0.095287 -0.187707 -0.108900 11 6 0 -0.930963 0.804726 -0.066544 12 7 0 -0.554338 2.103501 0.008215 13 1 0 1.277975 -2.405935 -0.304347 14 1 0 3.338426 -3.711703 -0.887499 15 1 0 3.156764 -2.362705 -2.019408 16 1 0 4.319444 -2.280147 -0.694320 17 1 0 3.547062 -2.196297 1.349767 18 7 0 -2.294048 0.672771 -0.082007 19 1 0 3.846221 2.094306 0.083043 20 1 0 -1.289583 2.776713 0.059738 21 8 0 0.965353 3.773570 0.135706 22 6 0 -2.761184 -0.517580 0.052714 23 7 0 -4.054108 -0.807211 0.006329 24 1 0 -2.111774 -1.360462 0.229714 25 6 0 -5.065147 0.203476 -0.251372 26 6 0 -4.528084 -2.160181 0.210669 27 1 0 -5.610785 -0.048721 -1.153757 28 1 0 -4.598798 1.167431 -0.366374 29 1 0 -5.767298 0.243506 0.574904 30 1 0 -5.127090 -2.469991 -0.637789 31 1 0 -5.134211 -2.226541 1.108795 32 1 0 -3.694779 -2.843515 0.302710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5940070 0.2563812 0.1856643 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1325.3810769600 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002581 -0.001561 -0.006144 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.262087914 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027617299 -0.019000087 0.000976764 2 6 0.010631366 0.005074678 0.000754302 3 8 0.015344370 -0.002902257 -0.012105198 4 6 -0.001160555 0.004515763 0.000041394 5 6 0.006309256 -0.003215674 -0.002686095 6 6 -0.002085603 0.001188867 -0.000152148 7 7 0.003103159 0.001678523 -0.001875685 8 7 0.005262779 0.015363407 0.015928523 9 6 -0.009202967 -0.004520267 0.006210126 10 7 0.002728655 0.005288735 0.000299411 11 6 0.001271963 0.001571192 -0.004983043 12 7 -0.005369857 -0.002195011 0.003494619 13 1 -0.005482744 -0.002653308 -0.004732824 14 1 0.001669059 0.001655251 0.000467480 15 1 -0.000548950 -0.001648184 0.000006693 16 1 -0.001763153 0.001660229 0.002967026 17 1 0.000313382 0.004775766 -0.003267335 18 7 0.004133939 -0.002304712 -0.000887985 19 1 0.000117705 -0.000293713 0.000004544 20 1 -0.000520812 -0.001161246 0.001182572 21 8 0.004145783 -0.003204191 -0.002137200 22 6 -0.001481620 -0.000185291 -0.000833003 23 7 -0.001155197 0.000196412 0.001069614 24 1 0.000028068 0.000607884 0.000988790 25 6 -0.000288075 0.000084924 -0.001487763 26 6 0.000844336 -0.000316288 0.000707710 27 1 0.000093887 0.000326007 0.000579432 28 1 0.000791123 -0.001119890 -0.000193187 29 1 0.000030026 -0.000333059 -0.000161257 30 1 0.000776480 0.000434252 -0.000814224 31 1 0.000063095 0.000117435 0.000676393 32 1 -0.000981599 0.000513854 -0.000038443 ------------------------------------------------------------------- Cartesian Forces: Max 0.027617299 RMS 0.005320584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014662389 RMS 0.003114023 Search for a local minimum. Step number 48 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 47 DE= 5.31D-03 DEPred=-2.18D-03 R=-2.44D+00 Trust test=-2.44D+00 RLast= 8.71D-01 DXMaxT set to 4.08D-01 ITU= -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00264 0.00356 0.00531 0.00568 Eigenvalues --- 0.00896 0.01120 0.01300 0.01418 0.01610 Eigenvalues --- 0.01737 0.02033 0.02132 0.02314 0.02644 Eigenvalues --- 0.03694 0.04320 0.05038 0.05391 0.05483 Eigenvalues --- 0.05683 0.06348 0.06620 0.07450 0.07486 Eigenvalues --- 0.07583 0.07683 0.08449 0.09134 0.09543 Eigenvalues --- 0.15334 0.15550 0.15849 0.15861 0.15929 Eigenvalues --- 0.15948 0.16041 0.16135 0.16194 0.16270 Eigenvalues --- 0.16544 0.16764 0.17983 0.18496 0.22178 Eigenvalues --- 0.22579 0.23825 0.24207 0.24771 0.24946 Eigenvalues --- 0.25108 0.25478 0.26503 0.27132 0.27784 Eigenvalues --- 0.28752 0.33263 0.33438 0.33510 0.33605 Eigenvalues --- 0.33716 0.33913 0.33976 0.34030 0.34081 Eigenvalues --- 0.34160 0.34282 0.34801 0.36016 0.36248 Eigenvalues --- 0.36986 0.37575 0.37761 0.38987 0.40343 Eigenvalues --- 0.41028 0.44691 0.46758 0.47904 0.48006 Eigenvalues --- 0.48815 0.50358 0.51638 0.53148 0.64114 Eigenvalues --- 0.68118 0.71483 0.79875 0.85672 1.10181 RFO step: Lambda=-7.58666171D-04 EMin= 2.06840078D-03 Quartic linear search produced a step of -0.82669. Iteration 1 RMS(Cart)= 0.06475327 RMS(Int)= 0.00979681 Iteration 2 RMS(Cart)= 0.01386808 RMS(Int)= 0.00028779 Iteration 3 RMS(Cart)= 0.00028403 RMS(Int)= 0.00008172 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88187 -0.00053 -0.00206 -0.01241 -0.01448 2.86739 R2 2.64369 0.00412 -0.02013 0.01324 -0.00689 2.63679 R3 2.72323 0.01007 0.01421 -0.00243 0.01178 2.73501 R4 2.04310 -0.00461 -0.00766 0.00194 -0.00572 2.03738 R5 2.05001 -0.00014 -0.00324 0.00177 -0.00147 2.04854 R6 2.04992 -0.00068 -0.00129 -0.00056 -0.00185 2.04808 R7 2.04136 0.00111 0.00506 -0.00009 0.00497 2.04634 R8 1.79878 -0.00455 -0.00119 -0.00434 -0.00552 1.79326 R9 2.70937 -0.00067 0.00153 0.00271 0.00424 2.71360 R10 2.65820 -0.00299 -0.00945 -0.00082 -0.01025 2.64795 R11 2.26858 -0.00557 -0.00465 0.00019 -0.00446 2.26412 R12 2.67584 -0.00104 0.00159 -0.00107 0.00055 2.67638 R13 2.62872 -0.00701 -0.01752 -0.00392 -0.02145 2.60727 R14 2.44002 -0.00040 0.00058 -0.00012 0.00047 2.44049 R15 2.02378 -0.00005 -0.00051 -0.00005 -0.00056 2.02322 R16 2.57791 -0.00323 -0.00436 -0.00201 -0.00639 2.57152 R17 2.52596 -0.00307 0.00056 0.00014 0.00068 2.52664 R18 2.54966 0.00474 0.00865 0.00210 0.01073 2.56039 R19 2.45306 -0.00235 -0.00413 -0.00062 -0.00475 2.44831 R20 2.55934 0.00422 0.00975 0.00039 0.01016 2.56950 R21 2.58807 0.00017 -0.00149 -0.00070 -0.00219 2.58587 R22 1.88637 -0.00102 -0.00137 -0.00001 -0.00138 1.88499 R23 2.42982 -0.00133 -0.00248 0.00225 -0.00022 2.42960 R24 2.50536 -0.00008 0.00146 -0.00163 -0.00017 2.50519 R25 2.03838 -0.00088 -0.00217 -0.00008 -0.00225 2.03613 R26 2.74505 -0.00136 -0.00169 -0.00075 -0.00245 2.74260 R27 2.73647 -0.00004 0.00071 0.00106 0.00176 2.73824 R28 2.04896 0.00041 0.00124 -0.00019 0.00105 2.05001 R29 2.03522 -0.00088 -0.00199 0.00060 -0.00139 2.03383 R30 2.05046 -0.00006 -0.00057 -0.00058 -0.00115 2.04931 R31 2.04813 0.00054 0.00106 -0.00022 0.00083 2.04896 R32 2.05140 -0.00056 -0.00092 -0.00052 -0.00144 2.04996 R33 2.04389 -0.00052 -0.00159 0.00041 -0.00118 2.04271 A1 1.88719 0.00655 0.06053 0.00390 0.06444 1.95163 A2 1.94253 -0.00724 -0.00322 -0.00213 -0.00567 1.93686 A3 1.96626 -0.00014 -0.02741 -0.01806 -0.04589 1.92037 A4 1.83743 0.01466 0.08880 0.01510 0.10406 1.94150 A5 1.94265 -0.01121 -0.08839 0.00750 -0.08083 1.86182 A6 1.88396 -0.00193 -0.03214 -0.00400 -0.03675 1.84721 A7 1.89888 -0.00063 0.00050 0.00312 0.00358 1.90246 A8 1.94403 0.00184 -0.00755 -0.00746 -0.01505 1.92898 A9 1.92840 -0.00102 0.00861 -0.00296 0.00562 1.93402 A10 1.90880 -0.00096 0.00038 -0.00699 -0.00665 1.90215 A11 1.87647 0.00233 0.01921 0.00649 0.02568 1.90215 A12 1.90594 -0.00154 -0.02043 0.00818 -0.01229 1.89365 A13 1.86803 0.00436 0.02330 0.01790 0.04120 1.90923 A14 1.91523 0.00164 0.00559 -0.00014 0.00550 1.92073 A15 2.27137 -0.00191 -0.00978 -0.00053 -0.01033 2.26105 A16 2.09656 0.00027 0.00418 0.00069 0.00485 2.10141 A17 2.38773 -0.00091 -0.00335 -0.00163 -0.00502 2.38271 A18 2.07903 -0.00015 -0.00178 0.00053 -0.00128 2.07775 A19 1.81642 0.00106 0.00504 0.00112 0.00613 1.82255 A20 1.94502 -0.00184 -0.00618 -0.00182 -0.00801 1.93700 A21 2.23306 0.00123 0.00487 0.00237 0.00721 2.24026 A22 2.10509 0.00061 0.00133 -0.00049 0.00081 2.10591 A23 1.85435 -0.00024 0.00137 0.00150 0.00283 1.85718 A24 2.09731 -0.00142 -0.00219 -0.00423 -0.00631 2.09101 A25 2.23251 0.00121 0.00025 0.00723 0.00759 2.24010 A26 1.94415 0.00019 -0.00156 -0.00152 -0.00305 1.94110 A27 1.86456 0.00083 0.00112 0.00069 0.00178 1.86634 A28 2.22442 -0.00002 -0.00086 -0.00027 -0.00114 2.22327 A29 2.19414 -0.00080 -0.00027 -0.00051 -0.00077 2.19337 A30 1.97807 0.00156 0.00643 -0.00001 0.00642 1.98449 A31 2.16028 -0.00310 -0.00905 0.00049 -0.00858 2.15171 A32 2.17329 -0.00290 -0.00351 -0.00209 -0.00567 2.16762 A33 1.94958 0.00601 0.01258 0.00169 0.01420 1.96378 A34 2.20932 0.00007 -0.00039 -0.00058 -0.00100 2.20832 A35 2.04169 -0.00118 -0.00766 0.00089 -0.00688 2.03481 A36 2.03170 0.00111 0.00843 0.00003 0.00836 2.04006 A37 2.03712 -0.00057 0.00046 -0.00259 -0.00213 2.03498 A38 2.15661 0.00008 0.00008 0.00129 0.00137 2.15798 A39 2.11984 -0.00038 -0.00286 -0.00051 -0.00336 2.11647 A40 2.00663 0.00030 0.00286 -0.00078 0.00208 2.00871 A41 2.13290 0.00023 0.00186 -0.00062 0.00127 2.13417 A42 2.11575 0.00036 0.00026 -0.00261 -0.00232 2.11343 A43 2.03453 -0.00058 -0.00223 0.00323 0.00103 2.03556 A44 1.91354 0.00077 0.00530 0.00089 0.00619 1.91972 A45 1.91804 -0.00147 -0.00723 0.00027 -0.00696 1.91108 A46 1.91875 -0.00024 -0.00286 -0.00052 -0.00338 1.91536 A47 1.91476 -0.00004 -0.00280 -0.00231 -0.00511 1.90965 A48 1.89305 0.00017 0.00228 0.00183 0.00412 1.89716 A49 1.90551 0.00082 0.00540 -0.00016 0.00525 1.91076 A50 1.91506 0.00160 0.00688 -0.00121 0.00566 1.92073 A51 1.93544 -0.00067 -0.00396 -0.00013 -0.00408 1.93136 A52 1.92850 -0.00099 -0.00475 0.00084 -0.00390 1.92460 A53 1.89823 -0.00063 -0.00332 -0.00093 -0.00425 1.89397 A54 1.88792 0.00040 0.00508 0.00099 0.00606 1.89398 A55 1.89775 0.00031 0.00021 0.00045 0.00067 1.89842 D1 1.09809 -0.00847 -0.08046 -0.01851 -0.09893 0.99916 D2 -3.07972 -0.00892 -0.08437 -0.02984 -0.11417 3.08929 D3 -0.95809 -0.01033 -0.10946 -0.02656 -0.13597 -1.09406 D4 3.10808 0.00906 0.06952 0.00079 0.07009 -3.10502 D5 -1.06974 0.00861 0.06561 -0.01054 0.05485 -1.01489 D6 1.05190 0.00721 0.04052 -0.00725 0.03305 1.08495 D7 -1.05623 0.00120 0.00831 -0.01879 -0.01030 -1.06653 D8 1.04914 0.00075 0.00441 -0.03012 -0.02554 1.02360 D9 -3.11241 -0.00066 -0.02069 -0.02684 -0.04734 3.12344 D10 0.77741 0.00338 0.41620 -0.09362 0.32259 1.09999 D11 -1.30047 0.00084 0.32514 -0.10103 0.22403 -1.07644 D12 2.94594 0.00034 0.36295 -0.10872 0.25430 -3.08295 D13 -0.81059 -0.00683 -0.05171 -0.05829 -0.11001 -0.92060 D14 2.48962 -0.00673 -0.02442 -0.07073 -0.09513 2.39449 D15 1.22997 0.00573 0.08017 -0.04604 0.03416 1.26412 D16 -1.75301 0.00583 0.10746 -0.05847 0.04903 -1.70398 D17 -2.97680 -0.00058 0.00478 -0.03143 -0.02670 -3.00350 D18 0.32341 -0.00048 0.03207 -0.04386 -0.01183 0.31158 D19 3.13673 0.00023 0.02286 0.00513 0.02795 -3.11851 D20 -0.00028 0.00015 0.00323 -0.00373 -0.00054 -0.00082 D21 -0.01150 0.00039 0.02262 0.01000 0.03258 0.02108 D22 3.13468 0.00031 0.00299 0.00114 0.00409 3.13877 D23 0.00503 0.00012 -0.00637 0.00008 -0.00628 -0.00125 D24 3.11208 0.00038 0.01746 0.01246 0.02993 -3.14118 D25 -3.13070 -0.00001 -0.00609 -0.00422 -0.01035 -3.14105 D26 -0.02365 0.00025 0.01773 0.00817 0.02586 0.00221 D27 -3.13904 0.00021 -0.01181 -0.00009 -0.01189 3.13226 D28 0.00930 -0.00010 -0.01496 -0.00967 -0.02464 -0.01533 D29 -0.00157 0.00027 0.00591 0.00789 0.01382 0.01224 D30 -3.13642 -0.00003 0.00277 -0.00169 0.00107 -3.13535 D31 3.12618 -0.00005 0.00541 -0.00062 0.00480 3.13098 D32 -0.00372 -0.00003 0.00625 0.00771 0.01396 0.01024 D33 -0.01218 -0.00010 -0.00851 -0.00686 -0.01542 -0.02760 D34 3.14111 -0.00008 -0.00767 0.00146 -0.00626 3.13485 D35 0.01434 -0.00033 -0.00083 -0.00555 -0.00636 0.00798 D36 -3.13343 -0.00004 0.00206 0.00325 0.00529 -3.12814 D37 -3.03015 0.00023 0.01801 -0.01039 0.00759 -3.02256 D38 -0.02280 0.00026 -0.00489 0.00095 -0.00391 -0.02671 D39 3.01625 -0.00030 -0.01678 0.01525 -0.00155 3.01470 D40 -0.13678 -0.00031 -0.01761 0.00710 -0.01051 -0.14730 D41 0.02185 -0.00008 0.00863 0.00400 0.01263 0.03448 D42 -3.13118 -0.00009 0.00779 -0.00414 0.00367 -3.12751 D43 0.00286 -0.00036 -0.01245 -0.00666 -0.01911 -0.01624 D44 -3.12494 -0.00035 -0.01146 0.00315 -0.00834 -3.13328 D45 0.00205 0.00063 0.00899 0.00233 0.01130 0.01334 D46 -3.13110 -0.00051 0.00120 -0.01238 -0.01111 3.14098 D47 -0.00644 -0.00056 0.00011 0.00066 0.00077 -0.00567 D48 -3.11366 -0.00078 -0.02355 -0.01168 -0.03527 3.13426 D49 3.12766 0.00043 0.00702 0.01369 0.02076 -3.13477 D50 0.02044 0.00021 -0.01663 0.00135 -0.01528 0.00516 D51 0.17069 0.00011 -0.00475 -0.00507 -0.00980 0.16089 D52 -2.96334 -0.00088 -0.01173 -0.01823 -0.02999 -2.99333 D53 -3.09502 -0.00040 -0.01692 0.00672 -0.01020 -3.10522 D54 0.06355 -0.00096 -0.02547 0.00616 -0.01931 0.04424 D55 0.03926 -0.00053 -0.02145 0.00571 -0.01572 0.02354 D56 -3.10377 -0.00030 -0.00472 -0.00171 -0.00645 -3.11021 D57 -3.11831 -0.00000 -0.01342 0.00624 -0.00717 -3.12547 D58 0.02185 0.00023 0.00331 -0.00119 0.00210 0.02396 D59 2.08446 -0.00019 -0.04588 -0.02428 -0.07015 2.01431 D60 -0.02142 0.00029 -0.04121 -0.02215 -0.06336 -0.08478 D61 -2.11915 0.00035 -0.04157 -0.02180 -0.06336 -2.18251 D62 -1.05577 -0.00041 -0.06185 -0.01717 -0.07903 -1.13480 D63 3.12154 0.00007 -0.05718 -0.01505 -0.07223 3.04931 D64 1.02381 0.00013 -0.05754 -0.01470 -0.07224 0.95157 D65 -2.16980 -0.00034 -0.01833 0.00272 -0.01561 -2.18542 D66 2.01602 -0.00017 -0.01612 0.00474 -0.01138 2.00464 D67 -0.08958 0.00054 -0.01068 0.00370 -0.00698 -0.09656 D68 0.97043 -0.00013 -0.00254 -0.00431 -0.00685 0.96359 D69 -1.12693 0.00004 -0.00033 -0.00228 -0.00262 -1.12954 D70 3.05066 0.00076 0.00510 -0.00333 0.00178 3.05244 Item Value Threshold Converged? Maximum Force 0.014662 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.338852 0.001800 NO RMS Displacement 0.070578 0.001200 NO Predicted change in Energy=-6.915750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.919845 -4.707586 0.711480 2 6 0 7.428279 -5.855922 1.563061 3 8 0 6.341866 -5.158593 -0.475735 4 6 0 4.476367 -0.832311 2.417717 5 6 0 4.797511 -2.216410 2.209947 6 6 0 4.220951 -3.466377 2.543133 7 7 0 4.936382 -4.441227 2.089628 8 7 0 6.001221 -3.875556 1.458842 9 6 0 5.930221 -2.540819 1.492089 10 7 0 6.826927 -1.687936 0.940492 11 6 0 6.535661 -0.438318 1.119853 12 7 0 5.442157 -0.018679 1.810501 13 1 0 7.738694 -4.064327 0.432056 14 1 0 8.139874 -6.435279 0.985898 15 1 0 7.919046 -5.480405 2.453424 16 1 0 6.612712 -6.500544 1.866262 17 1 0 5.581368 -5.689197 -0.274220 18 7 0 7.292926 0.602275 0.654886 19 1 0 3.323928 -3.658261 3.095221 20 1 0 5.313304 0.966769 1.895825 21 8 0 3.551526 -0.343056 3.001487 22 6 0 8.250197 0.303113 -0.149559 23 7 0 9.093382 1.194482 -0.651511 24 1 0 8.414843 -0.712442 -0.469703 25 6 0 9.026123 2.603355 -0.309615 26 6 0 10.129775 0.801402 -1.584794 27 1 0 9.923673 2.898980 0.223151 28 1 0 8.165946 2.781412 0.312255 29 1 0 8.947441 3.196445 -1.214094 30 1 0 11.099199 1.122891 -1.220803 31 1 0 9.960159 1.251717 -2.557019 32 1 0 10.144496 -0.273595 -1.697156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517357 0.000000 3 O 1.395330 2.413141 0.000000 4 C 4.888720 5.889048 5.528912 0.000000 5 C 3.599397 4.537119 4.272513 1.435978 0.000000 6 C 3.489926 4.117939 4.058996 2.649391 1.416281 7 N 2.429889 2.913449 3.011825 3.652879 2.232391 8 N 1.447306 2.443196 2.346234 3.536377 2.183081 9 C 2.506708 3.638561 3.300686 2.426825 1.379708 10 N 3.029747 4.256915 3.779741 2.905068 2.451394 11 C 4.305928 5.508506 4.986427 2.465842 2.714974 12 N 5.037584 6.170844 5.696935 1.401235 2.324897 13 H 1.078135 2.141342 1.993146 5.003155 3.902083 14 H 2.132769 1.084039 2.645587 6.845776 5.519832 15 H 2.151749 1.083795 3.342309 5.784297 4.522933 16 H 2.154658 1.082875 2.712773 6.082510 4.665498 17 H 1.930462 2.610456 0.948950 5.661881 4.341171 18 N 5.323253 6.523145 5.947304 3.619201 4.073119 19 H 4.440036 4.901319 4.910263 3.126199 2.243678 20 H 6.015143 7.150732 6.648481 2.051712 3.239960 21 O 5.969826 6.891298 6.562505 1.198119 2.385052 22 C 5.255315 6.445334 5.794683 4.703391 4.882244 23 N 6.435559 7.575296 6.925554 5.902955 6.186811 24 H 4.426217 5.617903 4.905663 4.884993 4.746318 25 C 7.676517 8.810187 8.214662 6.320002 6.889085 26 C 6.776833 7.843917 7.148412 7.116890 7.206961 27 H 8.192759 9.201666 8.845466 6.957859 7.509468 28 H 7.602450 8.758551 8.184857 5.577182 6.318688 29 H 8.384074 9.589880 8.782987 7.029327 7.631840 30 H 7.429346 8.362379 7.914821 7.805354 7.914054 31 H 7.445797 8.596744 7.649566 7.691758 7.836122 32 H 5.988337 7.012077 6.309918 7.026523 6.901466 6 7 8 9 10 6 C 0.000000 7 N 1.291449 0.000000 8 N 2.124259 1.360792 0.000000 9 C 2.209742 2.226279 1.337038 0.000000 10 N 3.538704 3.532036 2.395028 1.354898 0.000000 11 C 4.068508 4.418307 3.495017 2.219375 1.295590 12 N 3.730244 4.460118 3.913019 2.588587 2.336862 13 H 4.145927 3.277583 2.027002 2.591394 2.595584 14 H 5.157259 3.931517 3.368931 4.506176 4.925765 15 H 4.211919 3.179389 2.691242 3.677058 4.226642 16 H 3.922351 2.664725 2.725889 4.035495 4.905520 17 H 3.837856 2.749766 2.543438 3.626821 4.363144 18 N 5.436584 5.748799 4.729251 3.526601 2.354526 19 H 1.070640 2.055301 3.145291 3.257526 4.560268 20 H 4.611402 5.424578 4.910427 3.584238 3.201746 21 O 3.226973 4.420896 4.567200 3.573043 4.096908 22 C 6.139582 6.205166 5.010601 4.020602 2.679214 23 N 7.461230 7.520353 6.302407 5.343508 3.997452 24 H 5.852356 5.705585 4.421555 3.655808 2.337031 25 C 8.250425 8.491671 7.365715 6.268434 4.981407 26 C 8.376629 8.243655 6.941369 6.186590 4.845892 27 H 8.855571 9.068376 7.925080 6.866533 5.580700 28 H 7.718464 8.108986 7.093372 5.892081 4.707731 29 H 8.991645 9.237814 8.114062 7.024475 5.744215 30 H 9.085092 8.938606 7.625900 6.892088 5.551959 31 H 9.011686 8.901644 7.621631 6.857040 5.539971 32 H 7.953760 7.670289 6.332549 5.750800 4.468088 11 12 13 14 15 11 C 0.000000 12 N 1.359722 0.000000 13 H 3.881790 4.851954 0.000000 14 H 6.209266 7.009309 2.467611 0.000000 15 H 5.395814 6.031482 2.474618 1.764705 0.000000 16 H 6.108489 6.586947 3.043014 1.763952 1.758394 17 H 5.515963 6.043196 2.791610 2.947964 3.598385 18 N 1.368385 2.268562 4.693137 7.096060 6.373834 19 H 4.958361 4.402722 5.171799 5.945958 4.984699 20 H 2.017563 0.997492 5.773826 7.975449 6.976163 21 O 3.529120 2.257909 6.162971 7.888646 6.765202 22 C 2.258486 3.439545 4.435588 6.834279 6.350926 23 N 3.513645 4.567790 5.537542 7.861523 7.454784 24 H 2.476521 3.810183 3.536309 5.911451 5.614621 25 C 4.183008 4.920851 6.831217 9.173914 8.614359 26 C 4.665798 5.845880 5.784485 7.933329 7.788172 27 H 4.839448 5.578208 7.301056 9.533736 8.899817 28 H 3.698203 4.183812 6.860105 9.241314 8.538336 29 H 4.947272 5.636685 7.542525 9.912732 9.476076 30 H 5.361149 6.518751 6.397825 8.411485 8.198588 31 H 5.301207 6.411044 6.490747 8.657691 8.636675 32 H 4.581087 5.872021 4.969011 7.013105 7.020742 16 17 18 19 20 16 H 0.000000 17 H 2.510700 0.000000 18 N 7.237414 6.585992 0.000000 19 H 4.517191 4.535843 6.313506 0.000000 20 H 7.579584 7.005914 2.364675 5.175622 0.000000 21 O 6.969523 6.590276 4.516443 3.324330 2.458046 22 C 7.282488 6.560943 1.285689 7.105576 3.639969 23 N 8.467959 7.737030 2.301961 8.418653 4.563964 24 H 6.496656 5.730173 2.062008 6.877787 4.246765 25 C 9.666435 8.979644 2.817544 9.127748 4.618161 26 C 8.808968 8.033273 3.619879 9.386729 5.944783 27 H 10.100164 9.636378 3.518818 9.736675 5.271317 28 H 9.538458 8.875540 2.372382 8.524050 3.733389 29 H 10.438925 9.548217 3.600031 9.858048 5.277311 30 H 9.368847 8.817427 4.275157 10.096649 6.573761 31 H 9.532490 8.518290 4.225191 10.004762 6.442227 32 H 7.996645 7.223270 3.798776 8.996833 6.147230 21 22 23 24 25 21 O 0.000000 22 C 5.694219 0.000000 23 N 6.813265 1.325691 0.000000 24 H 5.986440 1.077475 2.032198 0.000000 25 C 7.043859 2.432857 1.451323 3.375470 0.000000 26 C 8.100439 2.416817 1.449013 2.544826 2.468028 27 H 7.670346 3.110942 2.087997 3.974793 1.084818 28 H 6.187661 2.522367 2.075410 3.588930 1.076258 29 H 7.708119 3.160816 2.084623 4.014620 1.084449 30 H 8.771779 3.152208 2.086270 3.337419 2.705490 31 H 8.631968 3.101562 2.094168 3.256195 2.783913 32 H 8.096254 2.513169 2.086496 2.165855 3.384208 26 27 28 29 30 26 C 0.000000 27 H 2.776864 0.000000 28 H 3.372811 1.763906 0.000000 29 H 2.696584 1.762722 1.764293 0.000000 30 H 1.084263 2.573200 3.702017 2.988266 0.000000 31 H 1.084793 3.231742 3.713745 2.571189 1.760534 32 H 1.080953 3.715047 4.157579 3.702360 1.757425 31 32 31 H 0.000000 32 H 1.760659 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266871 -2.061882 -0.030346 2 6 0 3.226883 -2.650301 -1.047456 3 8 0 2.547963 -2.502285 1.263477 4 6 0 0.793980 2.598969 0.051198 5 6 0 1.709935 1.493984 0.005739 6 6 0 3.115622 1.322732 0.029600 7 7 0 3.430089 0.071492 -0.028272 8 7 0 2.258261 -0.616371 -0.101885 9 6 0 1.208314 0.210201 -0.056480 10 7 0 -0.093537 -0.163470 -0.092570 11 6 0 -0.922402 0.831104 -0.044017 12 7 0 -0.526166 2.130207 0.020571 13 1 0 1.258572 -2.373397 -0.250950 14 1 0 3.180671 -3.731929 -0.991914 15 1 0 2.957902 -2.336891 -2.049472 16 1 0 4.242070 -2.330383 -0.848298 17 1 0 3.411689 -2.202489 1.517654 18 7 0 -2.284209 0.699154 -0.067435 19 1 0 3.875787 2.074881 0.081483 20 1 0 -1.245737 2.820480 0.047620 21 8 0 1.018836 3.774360 0.109367 22 6 0 -2.748797 -0.494660 0.041949 23 7 0 -4.041072 -0.786907 -0.003567 24 1 0 -2.094396 -1.338295 0.186832 25 6 0 -5.058163 0.227160 -0.212210 26 6 0 -4.506605 -2.148779 0.164432 27 1 0 -5.568167 0.052750 -1.153648 28 1 0 -4.597504 1.199693 -0.229690 29 1 0 -5.786268 0.186292 0.590424 30 1 0 -5.124632 -2.437010 -0.678535 31 1 0 -5.094788 -2.243087 1.071031 32 1 0 -3.666991 -2.827123 0.222374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5834921 0.2588397 0.1861612 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.3380758175 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000596 -0.002028 -0.001324 Ang= -0.29 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.003111 -0.000452 0.004858 Ang= -0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.267880941 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001106006 -0.000819955 -0.000984526 2 6 0.000667396 -0.001148364 0.000623437 3 8 0.002920497 0.002760448 0.000939977 4 6 -0.000054415 -0.000001935 0.000239360 5 6 -0.001634593 0.000844478 -0.000579322 6 6 0.000493326 -0.000093171 0.000864591 7 7 -0.000424645 -0.000220588 -0.000668527 8 7 -0.000572741 0.000512648 -0.000940397 9 6 0.001698556 -0.000333160 0.000482891 10 7 -0.000606842 -0.000327270 0.000029350 11 6 0.000283094 0.000137418 0.000375891 12 7 -0.000257854 -0.000225016 0.000402620 13 1 -0.001595826 -0.000311279 -0.002217420 14 1 -0.000254510 -0.000023407 0.000042868 15 1 -0.000127417 -0.000318045 0.000344927 16 1 0.000245664 -0.000131718 0.000364574 17 1 -0.000243170 0.000031339 0.001599303 18 7 0.000974420 0.000056508 -0.000605123 19 1 -0.000147190 0.000136773 -0.000109992 20 1 -0.000132643 -0.000129140 -0.000034556 21 8 0.000624182 -0.000394394 -0.000411590 22 6 -0.000585879 0.000224573 -0.000077399 23 7 -0.000354117 -0.000719589 0.000071522 24 1 0.000184235 0.000123414 0.000127072 25 6 -0.000369104 -0.000226492 -0.000140703 26 6 0.000042179 0.000325905 0.000797275 27 1 0.000172609 0.000151646 -0.000103915 28 1 0.000119386 -0.000129483 -0.000055926 29 1 0.000001020 0.000032686 -0.000064754 30 1 0.000202889 -0.000110972 -0.000092992 31 1 0.000026311 0.000127048 -0.000057764 32 1 -0.000188812 0.000199096 -0.000160754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920497 RMS 0.000709841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171933 RMS 0.000543092 Search for a local minimum. Step number 49 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 49 DE= -4.82D-04 DEPred=-6.92D-04 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 6.8632D-01 1.0577D+00 Trust test= 6.97D-01 RLast= 3.53D-01 DXMaxT set to 6.86D-01 ITU= 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00264 0.00353 0.00485 0.00572 Eigenvalues --- 0.00894 0.01080 0.01279 0.01401 0.01594 Eigenvalues --- 0.01736 0.02022 0.02131 0.02302 0.02642 Eigenvalues --- 0.03691 0.04454 0.05353 0.05477 0.05609 Eigenvalues --- 0.06010 0.06351 0.06617 0.07478 0.07481 Eigenvalues --- 0.07612 0.07685 0.08186 0.09376 0.09541 Eigenvalues --- 0.15544 0.15800 0.15846 0.15902 0.15929 Eigenvalues --- 0.16036 0.16138 0.16216 0.16256 0.16340 Eigenvalues --- 0.16658 0.16853 0.18044 0.19536 0.22403 Eigenvalues --- 0.22950 0.23831 0.24218 0.24773 0.24970 Eigenvalues --- 0.25116 0.25510 0.26499 0.27539 0.28352 Eigenvalues --- 0.29280 0.33315 0.33464 0.33512 0.33655 Eigenvalues --- 0.33782 0.33928 0.33981 0.34038 0.34084 Eigenvalues --- 0.34166 0.34317 0.34811 0.36224 0.36320 Eigenvalues --- 0.37014 0.37598 0.37760 0.39238 0.40964 Eigenvalues --- 0.43831 0.44688 0.46713 0.47932 0.48144 Eigenvalues --- 0.48895 0.50365 0.51653 0.53266 0.64088 Eigenvalues --- 0.68098 0.71479 0.79708 0.85624 1.10367 RFO step: Lambda=-1.91048559D-04 EMin= 2.08254650D-03 Quartic linear search produced a step of -0.16522. Iteration 1 RMS(Cart)= 0.01323079 RMS(Int)= 0.00013757 Iteration 2 RMS(Cart)= 0.00015504 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86739 0.00218 0.00198 0.00343 0.00541 2.87280 R2 2.63679 -0.00417 -0.00288 -0.00497 -0.00785 2.62894 R3 2.73501 -0.00007 0.00089 -0.00173 -0.00084 2.73418 R4 2.03738 -0.00082 -0.00059 -0.00110 -0.00168 2.03570 R5 2.04854 -0.00018 -0.00041 -0.00004 -0.00045 2.04809 R6 2.04808 0.00012 0.00005 0.00019 0.00024 2.04831 R7 2.04634 -0.00000 0.00019 0.00004 0.00023 2.04656 R8 1.79326 0.00052 0.00068 0.00054 0.00121 1.79447 R9 2.71360 -0.00073 -0.00039 -0.00027 -0.00067 2.71294 R10 2.64795 -0.00036 -0.00019 0.00043 0.00024 2.64819 R11 2.26412 -0.00084 -0.00019 -0.00039 -0.00059 2.26353 R12 2.67638 -0.00003 0.00023 0.00046 0.00069 2.67707 R13 2.60727 0.00069 0.00004 0.00004 0.00008 2.60735 R14 2.44049 0.00017 0.00004 -0.00013 -0.00009 2.44039 R15 2.02322 0.00004 -0.00001 -0.00005 -0.00006 2.02316 R16 2.57152 0.00025 0.00018 -0.00023 -0.00005 2.57147 R17 2.52664 -0.00040 0.00000 -0.00033 -0.00034 2.52630 R18 2.56039 -0.00044 -0.00004 0.00014 0.00009 2.56048 R19 2.44831 0.00006 -0.00004 0.00068 0.00064 2.44895 R20 2.56950 0.00024 0.00027 0.00031 0.00057 2.57008 R21 2.58587 0.00029 0.00006 -0.00043 -0.00037 2.58550 R22 1.88499 -0.00011 -0.00005 0.00008 0.00003 1.88502 R23 2.42960 -0.00071 -0.00046 -0.00104 -0.00150 2.42811 R24 2.50519 -0.00053 0.00032 0.00007 0.00039 2.50558 R25 2.03613 -0.00013 -0.00006 -0.00017 -0.00023 2.03590 R26 2.74260 -0.00025 0.00007 0.00006 0.00012 2.74272 R27 2.73824 -0.00040 -0.00015 0.00019 0.00004 2.73827 R28 2.05001 0.00013 0.00007 -0.00019 -0.00011 2.04990 R29 2.03383 -0.00015 -0.00017 -0.00007 -0.00024 2.03359 R30 2.04931 0.00007 0.00008 -0.00013 -0.00005 2.04926 R31 2.04896 0.00012 0.00007 0.00003 0.00011 2.04907 R32 2.04996 0.00010 0.00005 -0.00014 -0.00009 2.04987 R33 2.04271 -0.00018 -0.00012 -0.00014 -0.00027 2.04244 A1 1.95163 0.00075 0.00145 -0.00188 -0.00041 1.95122 A2 1.93686 0.00011 0.00029 0.00312 0.00339 1.94025 A3 1.92037 0.00074 0.00210 0.00665 0.00870 1.92907 A4 1.94150 -0.00071 0.00055 -0.00639 -0.00583 1.93567 A5 1.86182 -0.00119 -0.00431 -0.00815 -0.01244 1.84938 A6 1.84721 0.00024 -0.00035 0.00691 0.00649 1.85370 A7 1.90246 -0.00011 -0.00049 0.00048 -0.00002 1.90244 A8 1.92898 0.00045 0.00098 0.00098 0.00196 1.93094 A9 1.93402 0.00046 0.00079 0.00145 0.00224 1.93626 A10 1.90215 -0.00006 0.00117 -0.00077 0.00040 1.90255 A11 1.90215 -0.00021 -0.00040 -0.00191 -0.00232 1.89983 A12 1.89365 -0.00055 -0.00205 -0.00030 -0.00235 1.89130 A13 1.90923 -0.00274 -0.00215 -0.01168 -0.01383 1.89540 A14 1.92073 0.00012 0.00021 0.00002 0.00023 1.92096 A15 2.26105 -0.00012 -0.00025 0.00019 -0.00006 2.26099 A16 2.10141 0.00000 0.00003 -0.00021 -0.00018 2.10124 A17 2.38271 0.00009 0.00016 0.00024 0.00040 2.38311 A18 2.07775 -0.00005 -0.00014 -0.00029 -0.00044 2.07732 A19 1.82255 -0.00004 -0.00001 0.00008 0.00007 1.82262 A20 1.93700 -0.00004 0.00009 0.00067 0.00075 1.93776 A21 2.24026 -0.00012 -0.00022 0.00001 -0.00020 2.24006 A22 2.10591 0.00017 0.00013 -0.00067 -0.00054 2.10537 A23 1.85718 0.00002 -0.00019 -0.00140 -0.00160 1.85558 A24 2.09101 -0.00024 0.00060 -0.00344 -0.00283 2.08818 A25 2.24010 0.00013 -0.00120 0.00223 0.00103 2.24113 A26 1.94110 0.00011 0.00019 0.00183 0.00202 1.94312 A27 1.86634 -0.00004 -0.00007 -0.00106 -0.00113 1.86521 A28 2.22327 -0.00004 0.00002 0.00050 0.00052 2.22379 A29 2.19337 0.00008 0.00007 0.00059 0.00066 2.19404 A30 1.98449 0.00006 0.00022 0.00007 0.00029 1.98479 A31 2.15171 -0.00023 -0.00039 -0.00080 -0.00119 2.15052 A32 2.16762 0.00014 0.00023 0.00083 0.00107 2.16869 A33 1.96378 0.00010 0.00017 -0.00003 0.00014 1.96393 A34 2.20832 0.00014 0.00009 0.00052 0.00061 2.20892 A35 2.03481 -0.00017 -0.00039 -0.00008 -0.00047 2.03434 A36 2.04006 0.00004 0.00030 -0.00044 -0.00014 2.03992 A37 2.03498 0.00062 0.00044 0.00063 0.00107 2.03606 A38 2.15798 -0.00069 -0.00021 -0.00008 -0.00029 2.15769 A39 2.11647 0.00046 -0.00002 -0.00090 -0.00092 2.11555 A40 2.00871 0.00023 0.00023 0.00097 0.00120 2.00990 A41 2.13417 -0.00023 0.00016 -0.00018 -0.00002 2.13415 A42 2.11343 0.00068 0.00043 0.00007 0.00049 2.11392 A43 2.03556 -0.00045 -0.00062 0.00018 -0.00045 2.03512 A44 1.91972 0.00013 0.00004 -0.00026 -0.00022 1.91950 A45 1.91108 -0.00013 -0.00030 -0.00068 -0.00098 1.91011 A46 1.91536 -0.00003 -0.00001 -0.00006 -0.00007 1.91530 A47 1.90965 0.00007 0.00028 0.00054 0.00082 1.91048 A48 1.89716 -0.00010 -0.00022 0.00053 0.00031 1.89747 A49 1.91076 0.00007 0.00021 -0.00007 0.00015 1.91090 A50 1.92073 0.00036 0.00044 0.00058 0.00102 1.92175 A51 1.93136 -0.00011 -0.00012 -0.00053 -0.00064 1.93072 A52 1.92460 -0.00008 -0.00030 -0.00094 -0.00125 1.92336 A53 1.89397 -0.00011 0.00004 0.00072 0.00076 1.89474 A54 1.89398 -0.00003 0.00001 0.00022 0.00024 1.89422 A55 1.89842 -0.00004 -0.00007 -0.00003 -0.00009 1.89833 D1 0.99916 -0.00016 0.00026 0.00112 0.00138 1.00054 D2 3.08929 -0.00003 0.00200 0.00107 0.00307 3.09236 D3 -1.09406 -0.00012 0.00059 0.00229 0.00288 -1.09118 D4 -3.10502 -0.00045 0.00231 -0.00630 -0.00400 -3.10902 D5 -1.01489 -0.00031 0.00405 -0.00636 -0.00232 -1.01721 D6 1.08495 -0.00040 0.00264 -0.00513 -0.00251 1.08244 D7 -1.06653 0.00036 0.00336 0.00814 0.01152 -1.05501 D8 1.02360 0.00050 0.00510 0.00809 0.01320 1.03681 D9 3.12344 0.00041 0.00369 0.00931 0.01301 3.13645 D10 1.09999 -0.00007 0.02988 -0.04926 -0.01939 1.08061 D11 -1.07644 -0.00024 0.02797 -0.04711 -0.01913 -1.09556 D12 -3.08295 0.00052 0.03052 -0.04742 -0.01691 -3.09986 D13 -0.92060 -0.00017 0.00784 -0.02141 -0.01355 -0.93415 D14 2.39449 -0.00015 0.01084 -0.02634 -0.01548 2.37901 D15 1.26412 0.00037 0.01038 -0.02628 -0.01590 1.24822 D16 -1.70398 0.00039 0.01338 -0.03121 -0.01783 -1.72181 D17 -3.00350 -0.00126 0.00537 -0.03521 -0.02986 -3.03336 D18 0.31158 -0.00124 0.00836 -0.04014 -0.03179 0.27979 D19 -3.11851 -0.00014 -0.00005 -0.00118 -0.00122 -3.11973 D20 -0.00082 0.00009 0.00073 0.00079 0.00152 0.00071 D21 0.02108 -0.00017 -0.00086 -0.00229 -0.00315 0.01793 D22 3.13877 0.00006 -0.00008 -0.00032 -0.00040 3.13837 D23 -0.00125 -0.00003 -0.00023 -0.00164 -0.00187 -0.00312 D24 -3.14118 -0.00013 -0.00146 0.00048 -0.00098 3.14103 D25 -3.14105 -0.00000 0.00049 -0.00064 -0.00015 -3.14120 D26 0.00221 -0.00010 -0.00073 0.00148 0.00075 0.00295 D27 3.13226 -0.00009 -0.00040 0.00074 0.00035 3.13261 D28 -0.01533 0.00021 0.00108 0.00243 0.00352 -0.01182 D29 0.01224 -0.00030 -0.00110 -0.00103 -0.00213 0.01011 D30 -3.13535 0.00000 0.00038 0.00066 0.00104 -3.13431 D31 3.13098 0.00009 0.00029 0.00116 0.00145 3.13243 D32 0.01024 -0.00014 -0.00106 -0.00066 -0.00171 0.00853 D33 -0.02760 0.00026 0.00085 0.00256 0.00341 -0.02419 D34 3.13485 0.00003 -0.00050 0.00075 0.00025 3.13510 D35 0.00798 0.00021 0.00089 -0.00090 -0.00001 0.00797 D36 -3.12814 -0.00007 -0.00046 -0.00244 -0.00290 -3.13104 D37 -3.02256 -0.00003 0.00234 -0.00168 0.00065 -3.02191 D38 -0.02671 -0.00004 -0.00033 0.00260 0.00227 -0.02444 D39 3.01470 -0.00020 -0.00310 0.00089 -0.00221 3.01248 D40 -0.14730 0.00003 -0.00178 0.00266 0.00088 -0.14642 D41 0.03448 -0.00015 -0.00036 -0.00326 -0.00362 0.03086 D42 -3.12751 0.00007 0.00095 -0.00148 -0.00053 -3.12804 D43 -0.01624 0.00011 0.00067 0.00110 0.00177 -0.01448 D44 -3.13328 -0.00017 -0.00091 -0.00102 -0.00194 -3.13522 D45 0.01334 -0.00004 -0.00007 -0.00184 -0.00191 0.01144 D46 3.14098 0.00026 0.00208 -0.00141 0.00066 -3.14154 D47 -0.00567 0.00001 -0.00011 0.00236 0.00226 -0.00341 D48 3.13426 0.00010 0.00112 0.00024 0.00136 3.13561 D49 -3.13477 -0.00026 -0.00203 0.00198 -0.00005 -3.13482 D50 0.00516 -0.00016 -0.00080 -0.00015 -0.00095 0.00421 D51 0.16089 -0.00029 0.00067 0.00132 0.00199 0.16288 D52 -2.99333 -0.00003 0.00261 0.00170 0.00430 -2.98902 D53 -3.10522 -0.00023 -0.00170 -0.00163 -0.00332 -3.10854 D54 0.04424 -0.00042 -0.00190 0.00084 -0.00106 0.04317 D55 0.02354 -0.00025 -0.00169 0.00452 0.00283 0.02638 D56 -3.11021 -0.00021 0.00012 -0.00714 -0.00702 -3.11723 D57 -3.12547 -0.00007 -0.00150 0.00219 0.00069 -3.12478 D58 0.02396 -0.00002 0.00031 -0.00947 -0.00916 0.01480 D59 2.01431 0.00015 0.00242 0.00830 0.01072 2.02502 D60 -0.08478 0.00006 0.00223 0.00822 0.01046 -0.07432 D61 -2.18251 0.00008 0.00216 0.00876 0.01092 -2.17159 D62 -1.13480 0.00010 0.00070 0.01946 0.02016 -1.11464 D63 3.04931 0.00002 0.00051 0.01939 0.01989 3.06920 D64 0.95157 0.00004 0.00044 0.01993 0.02036 0.97193 D65 -2.18542 0.00008 -0.00108 0.02189 0.02081 -2.16461 D66 2.00464 0.00005 -0.00134 0.02095 0.01961 2.02425 D67 -0.09656 0.00022 -0.00098 0.02194 0.02096 -0.07560 D68 0.96359 0.00012 0.00062 0.01087 0.01149 0.97508 D69 -1.12954 0.00009 0.00037 0.00993 0.01029 -1.11925 D70 3.05244 0.00026 0.00072 0.01092 0.01164 3.06408 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.076498 0.001800 NO RMS Displacement 0.013206 0.001200 NO Predicted change in Energy=-1.178723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.911936 -4.710111 0.707467 2 6 0 7.436236 -5.852599 1.562396 3 8 0 6.319776 -5.171080 -0.463954 4 6 0 4.476210 -0.831781 2.414503 5 6 0 4.795405 -2.215879 2.206169 6 6 0 4.217623 -3.465808 2.538933 7 7 0 4.931523 -4.441686 2.085371 8 7 0 5.996399 -3.875642 1.455042 9 6 0 5.929365 -2.540934 1.490494 10 7 0 6.827889 -1.689072 0.940163 11 6 0 6.538714 -0.438687 1.120023 12 7 0 5.443629 -0.018856 1.808645 13 1 0 7.719820 -4.068111 0.398251 14 1 0 8.141639 -6.434074 0.980231 15 1 0 7.936738 -5.470867 2.444813 16 1 0 6.628458 -6.499621 1.881360 17 1 0 5.575613 -5.714168 -0.233739 18 7 0 7.296806 0.601564 0.656216 19 1 0 3.319057 -3.656881 3.088725 20 1 0 5.315108 0.966639 1.894124 21 8 0 3.550882 -0.341713 2.996181 22 6 0 8.252266 0.304125 -0.149755 23 7 0 9.093127 1.197218 -0.653083 24 1 0 8.415622 -0.710996 -0.471523 25 6 0 9.026401 2.605343 -0.307750 26 6 0 10.133977 0.805513 -1.582002 27 1 0 9.930597 2.902606 0.212604 28 1 0 8.174368 2.778645 0.326333 29 1 0 8.932752 3.199658 -1.209964 30 1 0 11.103559 1.114005 -1.207177 31 1 0 9.975293 1.267454 -2.550559 32 1 0 10.139214 -0.268203 -1.705538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520222 0.000000 3 O 1.391176 2.411855 0.000000 4 C 4.887553 5.890369 5.523926 0.000000 5 C 3.598194 4.540282 4.264560 1.435624 0.000000 6 C 3.487389 4.124302 4.042812 2.649612 1.416646 7 N 2.427490 2.921945 2.993044 3.653362 2.233235 8 N 1.446864 2.448063 2.337793 3.535057 2.182061 9 C 2.506772 3.639087 3.299993 2.426243 1.379752 10 N 3.031153 4.253495 3.788681 2.904999 2.451793 11 C 4.307500 5.505604 4.995243 2.466602 2.716109 12 N 5.037498 6.169577 5.698925 1.401360 2.324893 13 H 1.077244 2.149431 1.979915 5.006007 3.905320 14 H 2.135093 1.083801 2.645754 6.846765 5.522081 15 H 2.155770 1.083920 3.341461 5.787685 4.529886 16 H 2.158872 1.082995 2.713080 6.086117 4.670763 17 H 1.918270 2.589823 0.949591 5.662117 4.335885 18 N 5.325846 6.518959 5.960938 3.619643 4.073984 19 H 4.437168 4.909381 4.890668 3.126463 2.243880 20 H 6.015273 7.149212 6.651427 2.051550 3.239735 21 O 5.968064 6.893589 6.554546 1.197809 2.384419 22 C 5.260597 6.442253 5.814732 4.703647 4.883716 23 N 6.442455 7.573213 6.948558 5.902782 6.188292 24 H 4.432156 5.615346 4.927979 4.884947 4.747702 25 C 7.682285 8.806978 8.235471 6.318918 6.889507 26 C 6.785670 7.841907 7.177592 7.117803 7.209674 27 H 8.204308 9.203119 8.870184 6.967377 7.519533 28 H 7.603977 8.750490 8.201353 5.574227 6.316363 29 H 8.385981 9.584826 8.800762 7.017837 7.623362 30 H 7.426701 8.345859 7.933426 7.799000 7.907709 31 H 7.465264 8.605717 7.692298 7.700555 7.848013 32 H 5.997371 7.012201 6.337810 7.025808 6.902984 6 7 8 9 10 6 C 0.000000 7 N 1.291399 0.000000 8 N 2.122930 1.360765 0.000000 9 C 2.210130 2.227650 1.336860 0.000000 10 N 3.539258 3.533354 2.395321 1.354947 0.000000 11 C 4.069917 4.420290 3.495569 2.219909 1.295929 12 N 3.730668 4.460970 3.912210 2.588057 2.336677 13 H 4.148575 3.280325 2.030771 2.594416 2.597891 14 H 5.161208 3.936469 3.372399 4.506780 4.923677 15 H 4.226221 3.196831 2.699872 3.677605 4.218471 16 H 3.930465 2.675127 2.732492 4.038899 4.905813 17 H 3.819289 2.722559 2.531644 3.628710 4.375802 18 N 5.437785 5.750776 4.730175 3.527210 2.355317 19 H 1.070608 2.054917 3.144032 3.257819 4.560756 20 H 4.611598 5.425283 4.909647 3.583755 3.201773 21 O 3.227008 4.421032 4.565557 3.572232 4.096505 22 C 6.141643 6.208530 5.013458 4.022518 2.681344 23 N 7.463465 7.524315 6.306173 5.345848 4.000050 24 H 5.854488 5.709177 4.424847 3.657822 2.338885 25 C 8.251475 8.494450 7.368278 6.269728 4.983246 26 C 8.380306 8.249136 6.946682 6.190130 4.849174 27 H 8.866035 9.079462 7.935125 6.875681 5.589243 28 H 7.716516 8.108233 7.092043 5.890096 4.706409 29 H 8.984158 9.233591 8.110751 7.019060 5.740485 30 H 9.078774 8.933118 7.620175 6.885368 5.545238 31 H 9.025379 8.917721 7.637268 6.870478 5.552687 32 H 7.956472 7.675219 6.337649 5.753500 4.470288 11 12 13 14 15 11 C 0.000000 12 N 1.360026 0.000000 13 H 3.884415 4.854557 0.000000 14 H 6.207542 7.008606 2.472734 0.000000 15 H 5.388170 6.028659 2.490621 1.764866 0.000000 16 H 6.109222 6.588582 3.050069 1.762398 1.757103 17 H 5.530907 6.051886 2.776066 2.928563 3.578931 18 N 1.368190 2.268762 4.695886 7.093584 6.362626 19 H 4.959713 4.403139 5.174406 5.951122 5.002814 20 H 2.017768 0.997509 5.776589 7.974650 6.972639 21 O 3.529378 2.257646 6.165656 7.890245 6.771112 22 C 2.258399 3.439199 4.438497 6.833187 6.338917 23 N 3.513562 4.567031 5.542108 7.861912 7.442953 24 H 2.475875 3.809326 3.537070 5.910692 5.602742 25 C 4.182493 4.919534 6.836709 9.173482 8.601694 26 C 4.666358 5.845977 5.788071 7.933856 7.774062 27 H 4.846908 5.587054 7.315251 9.537464 8.892316 28 H 3.695475 4.180933 6.862205 9.235954 8.520497 29 H 4.939414 5.625372 7.541752 9.911186 9.461894 30 H 5.353926 6.512555 6.393857 8.398287 8.168618 31 H 5.309818 6.418196 6.500069 8.668466 8.632173 32 H 4.580007 5.870279 4.971790 7.015812 7.010280 16 17 18 19 20 16 H 0.000000 17 H 2.489792 0.000000 18 N 7.237022 6.606285 0.000000 19 H 4.526703 4.512564 6.314582 0.000000 20 H 7.580903 7.016327 2.364916 5.175734 0.000000 21 O 6.973817 6.587502 4.516321 3.324552 2.457398 22 C 7.283758 6.587213 1.284898 7.107311 3.639130 23 N 8.469906 7.766338 2.301268 8.420409 4.562331 24 H 6.499091 5.757944 2.060669 6.879577 4.245461 25 C 9.666577 9.007091 2.817067 9.128268 4.615984 26 C 8.811839 8.068627 3.619497 9.389983 5.943982 27 H 10.103996 9.665087 3.525399 9.747379 5.279983 28 H 9.533843 8.899162 2.370363 8.521787 3.730510 29 H 10.437531 9.574951 3.592915 9.849082 5.263943 30 H 9.355901 8.839101 4.269215 10.090322 6.568558 31 H 9.548332 8.571341 4.230970 10.017788 6.446940 32 H 8.001362 7.256113 3.796533 8.999035 6.144462 21 22 23 24 25 21 O 0.000000 22 C 5.693595 0.000000 23 N 6.811895 1.325896 0.000000 24 H 5.985569 1.077354 2.033041 0.000000 25 C 7.041478 2.433075 1.451387 3.376090 0.000000 26 C 8.100187 2.417346 1.449032 2.546705 2.467759 27 H 7.679496 3.114515 2.087850 3.977600 1.084759 28 H 6.183959 2.521106 2.074678 3.587809 1.076130 29 H 7.693990 3.157723 2.084611 4.013220 1.084422 30 H 8.765287 3.147049 2.087051 3.331189 2.710654 31 H 8.638796 3.108164 2.093697 3.266378 2.778585 32 H 8.094299 2.511692 2.085526 2.165555 3.383701 26 27 28 29 30 26 C 0.000000 27 H 2.767630 0.000000 28 H 3.372694 1.764268 0.000000 29 H 2.704309 1.762848 1.764259 0.000000 30 H 1.084320 2.567239 3.701735 3.010375 0.000000 31 H 1.084746 3.211042 3.715312 2.572450 1.761024 32 H 1.080812 3.711715 4.156009 3.705024 1.757505 31 32 31 H 0.000000 32 H 1.760447 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271948 -2.059218 -0.023934 2 6 0 3.219748 -2.653951 -1.053032 3 8 0 2.574549 -2.486681 1.264895 4 6 0 0.790724 2.597911 0.048892 5 6 0 1.707969 1.494383 0.005273 6 6 0 3.114198 1.324525 0.028844 7 7 0 3.430818 0.073789 -0.027047 8 7 0 2.259084 -0.614359 -0.098986 9 6 0 1.207550 0.210108 -0.057452 10 7 0 -0.093795 -0.165473 -0.093796 11 6 0 -0.924606 0.828006 -0.047059 12 7 0 -0.528997 2.127586 0.018180 13 1 0 1.260711 -2.379132 -0.212376 14 1 0 3.177340 -3.735005 -0.988623 15 1 0 2.937276 -2.348569 -2.053948 16 1 0 4.238055 -2.332324 -0.872796 17 1 0 3.449603 -2.190481 1.484594 18 7 0 -2.286130 0.695127 -0.070278 19 1 0 3.873398 2.077524 0.081823 20 1 0 -1.249048 2.817395 0.044906 21 8 0 1.013955 3.773275 0.107490 22 6 0 -2.750987 -0.497336 0.043304 23 7 0 -4.043876 -0.788428 0.002022 24 1 0 -2.096224 -1.340131 0.190521 25 6 0 -5.060307 0.225730 -0.209824 26 6 0 -4.510450 -2.150454 0.165999 27 1 0 -5.579614 0.040551 -1.144025 28 1 0 -4.596435 1.196159 -0.243708 29 1 0 -5.780610 0.197173 0.600310 30 1 0 -5.115319 -2.442332 -0.685288 31 1 0 -5.111272 -2.242929 1.064406 32 1 0 -3.670342 -2.826567 0.238414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5843368 0.2584028 0.1860367 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.3410659869 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.51D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000536 -0.000369 -0.000472 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.267998093 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294581 -0.000768164 -0.000761095 2 6 0.000688818 0.000348247 0.000353886 3 8 -0.000123822 -0.000652160 -0.000028886 4 6 0.000079310 -0.000061049 -0.000164417 5 6 -0.001418518 0.000430792 -0.000141986 6 6 -0.000071774 0.000233174 0.000806729 7 7 -0.000049023 0.000580304 -0.000847932 8 7 0.000860038 0.000517488 -0.000018156 9 6 0.001084064 -0.000751010 0.000255109 10 7 -0.000294198 0.000114440 0.000049100 11 6 -0.000482220 -0.000541459 0.000406705 12 7 0.000114457 -0.000084009 0.000436830 13 1 -0.000360222 0.000406215 0.000226354 14 1 -0.000020633 0.000048549 -0.000085661 15 1 -0.000055840 -0.000150161 0.000152133 16 1 -0.000137439 0.000234402 0.000122413 17 1 -0.000371983 0.000151320 -0.000409482 18 7 0.000288472 0.000351211 0.000032044 19 1 -0.000129287 0.000197551 0.000020055 20 1 -0.000120565 -0.000143638 -0.000020474 21 8 0.000226473 -0.000103878 -0.000037586 22 6 -0.000141711 0.000152947 -0.000687823 23 7 -0.000021091 -0.000758744 0.000266977 24 1 0.000432420 0.000050536 0.000040634 25 6 -0.000479898 -0.000458621 -0.000248154 26 6 -0.000263690 0.000184989 0.000825244 27 1 0.000163395 0.000156468 -0.000059244 28 1 0.000092621 0.000013605 0.000009080 29 1 0.000035204 0.000113491 -0.000066635 30 1 0.000192683 -0.000039804 -0.000124884 31 1 0.000072204 0.000129633 -0.000035529 32 1 -0.000082826 0.000097335 -0.000265349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418518 RMS 0.000386388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993732 RMS 0.000264562 Search for a local minimum. Step number 50 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 47 49 50 DE= -1.17D-04 DEPred=-1.18D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 1.1542D+00 2.7793D-01 Trust test= 9.94D-01 RLast= 9.26D-02 DXMaxT set to 6.86D-01 ITU= 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00266 0.00351 0.00475 0.00627 Eigenvalues --- 0.00882 0.00902 0.01232 0.01375 0.01545 Eigenvalues --- 0.01731 0.01991 0.02131 0.02258 0.02640 Eigenvalues --- 0.03665 0.04438 0.05394 0.05487 0.05584 Eigenvalues --- 0.06343 0.06501 0.06713 0.07478 0.07498 Eigenvalues --- 0.07616 0.07715 0.08105 0.09250 0.09489 Eigenvalues --- 0.15550 0.15780 0.15860 0.15915 0.15972 Eigenvalues --- 0.16048 0.16137 0.16230 0.16271 0.16481 Eigenvalues --- 0.16793 0.17816 0.18088 0.19126 0.22412 Eigenvalues --- 0.23025 0.23855 0.24252 0.24791 0.24973 Eigenvalues --- 0.25116 0.25628 0.26494 0.27564 0.28660 Eigenvalues --- 0.29004 0.33296 0.33435 0.33513 0.33643 Eigenvalues --- 0.33745 0.33918 0.33978 0.34035 0.34083 Eigenvalues --- 0.34164 0.34316 0.34802 0.36133 0.36329 Eigenvalues --- 0.37000 0.37660 0.37760 0.39247 0.40912 Eigenvalues --- 0.44665 0.45567 0.46872 0.47882 0.48649 Eigenvalues --- 0.48776 0.50312 0.51796 0.53402 0.64196 Eigenvalues --- 0.67864 0.71484 0.79691 0.86143 1.09343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 RFO step: Lambda=-9.99323648D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60973 -0.60973 Iteration 1 RMS(Cart)= 0.02314251 RMS(Int)= 0.00030362 Iteration 2 RMS(Cart)= 0.00045273 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87280 0.00011 0.00330 -0.00356 -0.00026 2.87255 R2 2.62894 0.00075 -0.00479 0.00412 -0.00067 2.62827 R3 2.73418 0.00039 -0.00051 -0.00017 -0.00068 2.73349 R4 2.03570 -0.00009 -0.00103 0.00061 -0.00042 2.03528 R5 2.04809 0.00001 -0.00027 0.00018 -0.00009 2.04799 R6 2.04831 0.00005 0.00014 0.00011 0.00025 2.04857 R7 2.04656 -0.00000 0.00014 0.00014 0.00028 2.04685 R8 1.79447 0.00011 0.00074 0.00013 0.00087 1.79533 R9 2.71294 -0.00048 -0.00041 0.00066 0.00025 2.71318 R10 2.64819 -0.00041 0.00014 -0.00028 -0.00013 2.64805 R11 2.26353 -0.00024 -0.00036 0.00041 0.00005 2.26359 R12 2.67707 -0.00054 0.00042 -0.00091 -0.00049 2.67658 R13 2.60735 0.00099 0.00005 -0.00010 -0.00005 2.60730 R14 2.44039 0.00041 -0.00006 0.00041 0.00036 2.44075 R15 2.02316 0.00008 -0.00004 0.00007 0.00003 2.02319 R16 2.57147 0.00012 -0.00003 -0.00055 -0.00058 2.57089 R17 2.52630 -0.00058 -0.00020 -0.00070 -0.00090 2.52540 R18 2.56048 -0.00056 0.00006 0.00010 0.00015 2.56063 R19 2.44895 -0.00041 0.00039 -0.00034 0.00005 2.44900 R20 2.57008 -0.00003 0.00035 -0.00044 -0.00009 2.56999 R21 2.58550 0.00026 -0.00023 0.00015 -0.00007 2.58543 R22 1.88502 -0.00013 0.00002 0.00000 0.00002 1.88504 R23 2.42811 0.00030 -0.00091 0.00095 0.00004 2.42814 R24 2.50558 -0.00068 0.00024 -0.00027 -0.00003 2.50555 R25 2.03590 0.00001 -0.00014 -0.00001 -0.00015 2.03575 R26 2.74272 -0.00025 0.00007 -0.00023 -0.00016 2.74257 R27 2.73827 -0.00042 0.00002 0.00013 0.00016 2.73843 R28 2.04990 0.00015 -0.00007 -0.00002 -0.00009 2.04981 R29 2.03359 -0.00007 -0.00015 0.00008 -0.00006 2.03353 R30 2.04926 0.00011 -0.00003 0.00003 0.00000 2.04926 R31 2.04907 0.00012 0.00006 -0.00001 0.00005 2.04912 R32 2.04987 0.00008 -0.00005 -0.00010 -0.00015 2.04972 R33 2.04244 -0.00007 -0.00016 0.00009 -0.00008 2.04236 A1 1.95122 0.00037 -0.00025 0.00157 0.00133 1.95255 A2 1.94025 -0.00049 0.00206 -0.00455 -0.00250 1.93775 A3 1.92907 0.00004 0.00531 -0.00387 0.00141 1.93048 A4 1.93567 0.00023 -0.00355 0.00266 -0.00089 1.93478 A5 1.84938 -0.00001 -0.00759 0.00817 0.00059 1.84997 A6 1.85370 -0.00015 0.00396 -0.00372 0.00019 1.85389 A7 1.90244 -0.00010 -0.00001 0.00051 0.00050 1.90294 A8 1.93094 0.00030 0.00119 -0.00013 0.00106 1.93199 A9 1.93626 -0.00029 0.00136 -0.00283 -0.00147 1.93479 A10 1.90255 -0.00000 0.00025 -0.00023 0.00002 1.90257 A11 1.89983 0.00020 -0.00141 0.00176 0.00034 1.90017 A12 1.89130 -0.00011 -0.00143 0.00099 -0.00045 1.89085 A13 1.89540 0.00079 -0.00843 0.00915 0.00072 1.89612 A14 1.92096 -0.00006 0.00014 -0.00038 -0.00024 1.92071 A15 2.26099 0.00002 -0.00004 0.00019 0.00016 2.26114 A16 2.10124 0.00004 -0.00011 0.00019 0.00009 2.10132 A17 2.38311 0.00001 0.00025 -0.00057 -0.00033 2.38278 A18 2.07732 0.00005 -0.00027 0.00021 -0.00006 2.07726 A19 1.82262 -0.00005 0.00005 0.00034 0.00039 1.82301 A20 1.93776 -0.00042 0.00046 -0.00141 -0.00095 1.93681 A21 2.24006 -0.00001 -0.00012 0.00064 0.00052 2.24058 A22 2.10537 0.00043 -0.00033 0.00076 0.00043 2.10580 A23 1.85558 0.00069 -0.00097 0.00169 0.00072 1.85630 A24 2.08818 0.00007 -0.00172 -0.00266 -0.00439 2.08379 A25 2.24113 0.00051 0.00063 0.00425 0.00488 2.24601 A26 1.94312 -0.00058 0.00123 -0.00151 -0.00028 1.94284 A27 1.86521 0.00037 -0.00069 0.00081 0.00012 1.86533 A28 2.22379 -0.00021 0.00032 -0.00006 0.00026 2.22406 A29 2.19404 -0.00016 0.00041 -0.00079 -0.00039 2.19365 A30 1.98479 -0.00006 0.00018 -0.00049 -0.00031 1.98448 A31 2.15052 0.00026 -0.00073 0.00077 0.00004 2.15055 A32 2.16869 -0.00036 0.00065 -0.00040 0.00025 2.16894 A33 1.96393 0.00010 0.00009 -0.00039 -0.00030 1.96363 A34 2.20892 0.00002 0.00037 -0.00006 0.00031 2.20923 A35 2.03434 -0.00011 -0.00029 0.00015 -0.00013 2.03420 A36 2.03992 0.00010 -0.00008 -0.00010 -0.00018 2.03974 A37 2.03606 0.00030 0.00065 -0.00044 0.00022 2.03628 A38 2.15769 -0.00052 -0.00018 0.00033 0.00015 2.15784 A39 2.11555 0.00060 -0.00056 0.00033 -0.00023 2.11533 A40 2.00990 -0.00007 0.00073 -0.00065 0.00008 2.00999 A41 2.13415 -0.00019 -0.00001 -0.00005 -0.00007 2.13407 A42 2.11392 0.00055 0.00030 -0.00028 0.00002 2.11394 A43 2.03512 -0.00035 -0.00027 0.00033 0.00005 2.03517 A44 1.91950 0.00009 -0.00014 -0.00030 -0.00043 1.91907 A45 1.91011 0.00005 -0.00060 0.00028 -0.00031 1.90979 A46 1.91530 0.00004 -0.00004 0.00055 0.00050 1.91580 A47 1.91048 -0.00003 0.00050 -0.00055 -0.00005 1.91043 A48 1.89747 -0.00014 0.00019 0.00011 0.00030 1.89777 A49 1.91090 -0.00001 0.00009 -0.00009 -0.00000 1.91090 A50 1.92175 0.00030 0.00062 0.00013 0.00075 1.92250 A51 1.93072 -0.00011 -0.00039 -0.00046 -0.00085 1.92986 A52 1.92336 0.00014 -0.00076 0.00062 -0.00015 1.92321 A53 1.89474 -0.00016 0.00046 -0.00047 -0.00000 1.89473 A54 1.89422 -0.00006 0.00014 0.00024 0.00038 1.89460 A55 1.89833 -0.00011 -0.00006 -0.00006 -0.00011 1.89822 D1 1.00054 -0.00005 0.00084 -0.00112 -0.00027 1.00027 D2 3.09236 0.00007 0.00187 -0.00116 0.00071 3.09307 D3 -1.09118 -0.00006 0.00175 -0.00187 -0.00011 -1.09130 D4 -3.10902 0.00016 -0.00244 0.00011 -0.00234 -3.11136 D5 -1.01721 0.00028 -0.00141 0.00008 -0.00135 -1.01855 D6 1.08244 0.00015 -0.00153 -0.00064 -0.00217 1.08026 D7 -1.05501 -0.00030 0.00703 -0.00981 -0.00277 -1.05778 D8 1.03681 -0.00018 0.00805 -0.00984 -0.00178 1.03502 D9 3.13645 -0.00031 0.00794 -0.01056 -0.00261 3.13384 D10 1.08061 0.00005 -0.01182 0.02993 0.01810 1.09871 D11 -1.09556 0.00024 -0.01166 0.03271 0.02106 -1.07450 D12 -3.09986 0.00031 -0.01031 0.03127 0.02095 -3.07891 D13 -0.93415 -0.00052 -0.00826 -0.02911 -0.03737 -0.97152 D14 2.37901 -0.00046 -0.00944 -0.02950 -0.03893 2.34008 D15 1.24822 -0.00023 -0.00969 -0.02845 -0.03814 1.21008 D16 -1.72181 -0.00017 -0.01087 -0.02884 -0.03970 -1.76151 D17 -3.03336 -0.00021 -0.01821 -0.01956 -0.03778 -3.07115 D18 0.27979 -0.00016 -0.01939 -0.01995 -0.03934 0.24045 D19 -3.11973 -0.00013 -0.00075 0.00022 -0.00052 -3.12026 D20 0.00071 0.00006 0.00093 -0.00125 -0.00032 0.00038 D21 0.01793 -0.00008 -0.00192 0.00219 0.00027 0.01819 D22 3.13837 0.00010 -0.00024 0.00071 0.00046 3.13883 D23 -0.00312 0.00003 -0.00114 0.00141 0.00027 -0.00286 D24 3.14103 -0.00008 -0.00059 0.00181 0.00122 -3.14093 D25 -3.14120 -0.00002 -0.00009 -0.00035 -0.00044 3.14154 D26 0.00295 -0.00012 0.00046 0.00006 0.00051 0.00347 D27 3.13261 -0.00003 0.00021 0.00036 0.00057 3.13318 D28 -0.01182 0.00013 0.00214 -0.00143 0.00071 -0.01111 D29 0.01011 -0.00019 -0.00130 0.00170 0.00040 0.01051 D30 -3.13431 -0.00003 0.00063 -0.00010 0.00053 -3.13378 D31 3.13243 -0.00001 0.00088 -0.00135 -0.00047 3.13196 D32 0.00853 -0.00010 -0.00104 0.00121 0.00017 0.00870 D33 -0.02419 0.00012 0.00208 -0.00241 -0.00033 -0.02452 D34 3.13510 0.00003 0.00015 0.00015 0.00030 3.13540 D35 0.00797 0.00017 -0.00001 -0.00029 -0.00030 0.00767 D36 -3.13104 0.00002 -0.00177 0.00134 -0.00042 -3.13147 D37 -3.02191 -0.00013 0.00040 -0.00220 -0.00180 -3.02371 D38 -0.02444 -0.00009 0.00139 -0.00131 0.00008 -0.02436 D39 3.01248 -0.00005 -0.00135 0.00258 0.00124 3.01372 D40 -0.14642 0.00004 0.00054 0.00009 0.00062 -0.14579 D41 0.03086 -0.00004 -0.00221 0.00237 0.00016 0.03102 D42 -3.12804 0.00005 -0.00032 -0.00013 -0.00045 -3.12849 D43 -0.01448 0.00005 0.00108 -0.00096 0.00012 -0.01436 D44 -3.13522 -0.00006 -0.00118 0.00204 0.00086 -3.13436 D45 0.01144 0.00004 -0.00116 0.00096 -0.00020 0.01123 D46 -3.14154 0.00018 0.00040 -0.00177 -0.00137 3.14028 D47 -0.00341 -0.00008 0.00138 -0.00137 0.00000 -0.00341 D48 3.13561 0.00002 0.00083 -0.00178 -0.00095 3.13466 D49 -3.13482 -0.00020 -0.00003 0.00107 0.00104 -3.13378 D50 0.00421 -0.00009 -0.00058 0.00066 0.00008 0.00429 D51 0.16288 -0.00028 0.00121 -0.00802 -0.00681 0.15608 D52 -2.98902 -0.00016 0.00262 -0.01048 -0.00786 -2.99688 D53 -3.10854 -0.00014 -0.00203 0.00164 -0.00038 -3.10892 D54 0.04317 -0.00042 -0.00065 -0.00043 -0.00108 0.04209 D55 0.02638 -0.00028 0.00173 -0.00376 -0.00203 0.02435 D56 -3.11723 -0.00019 -0.00428 0.00036 -0.00392 -3.12115 D57 -3.12478 -0.00000 0.00042 -0.00179 -0.00137 -3.12615 D58 0.01480 0.00009 -0.00559 0.00233 -0.00326 0.01154 D59 2.02502 0.00015 0.00654 -0.00034 0.00619 2.03122 D60 -0.07432 0.00009 0.00637 0.00034 0.00672 -0.06760 D61 -2.17159 0.00005 0.00666 -0.00006 0.00660 -2.16499 D62 -1.11464 0.00006 0.01229 -0.00429 0.00800 -1.10664 D63 3.06920 0.00001 0.01213 -0.00360 0.00852 3.07773 D64 0.97193 -0.00003 0.01241 -0.00400 0.00841 0.98034 D65 -2.16461 -0.00001 0.01269 -0.00314 0.00954 -2.15507 D66 2.02425 0.00007 0.01196 -0.00235 0.00961 2.03386 D67 -0.07560 0.00019 0.01278 -0.00238 0.01040 -0.06521 D68 0.97508 0.00007 0.00701 0.00075 0.00776 0.98283 D69 -1.11925 0.00015 0.00628 0.00155 0.00782 -1.11143 D70 3.06408 0.00027 0.00710 0.00151 0.00861 3.07269 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.100942 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-5.052886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.896207 -4.716217 0.690020 2 6 0 7.456250 -5.828764 1.561371 3 8 0 6.280624 -5.213816 -0.453589 4 6 0 4.478045 -0.833558 2.416481 5 6 0 4.793109 -2.217751 2.201684 6 6 0 4.213395 -3.467087 2.532206 7 7 0 4.924133 -4.442592 2.072378 8 7 0 5.987714 -3.876978 1.440146 9 6 0 5.923569 -2.542748 1.480517 10 7 0 6.822384 -1.691146 0.930055 11 6 0 6.536992 -0.440769 1.116092 12 7 0 5.445501 -0.021005 1.810348 13 1 0 7.686359 -4.070860 0.344835 14 1 0 8.154099 -6.417554 0.977548 15 1 0 7.973439 -5.418427 2.421204 16 1 0 6.663856 -6.475857 1.917160 17 1 0 5.538901 -5.746642 -0.191790 18 7 0 7.296465 0.599672 0.655093 19 1 0 3.316250 -3.658265 3.084311 20 1 0 5.320395 0.964485 1.900936 21 8 0 3.556381 -0.343283 3.003833 22 6 0 8.254130 0.302935 -0.148549 23 7 0 9.096161 1.196377 -0.649248 24 1 0 8.418781 -0.712054 -0.469808 25 6 0 9.026706 2.604619 -0.305276 26 6 0 10.142571 0.804512 -1.571962 27 1 0 9.931353 2.904178 0.212874 28 1 0 8.175789 2.776089 0.330743 29 1 0 8.929357 3.198182 -1.207596 30 1 0 11.110928 1.106523 -1.188709 31 1 0 9.992821 1.272297 -2.539046 32 1 0 10.143335 -0.268496 -1.701265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520086 0.000000 3 O 1.390823 2.412535 0.000000 4 C 4.889092 5.878180 5.538344 0.000000 5 C 3.598677 4.532299 4.270782 1.435756 0.000000 6 C 3.485894 4.127487 4.029823 2.649322 1.416388 7 N 2.423812 2.931590 2.969068 3.652742 2.232443 8 N 1.446503 2.445560 2.336486 3.534789 2.181755 9 C 2.508960 3.626783 3.317056 2.426293 1.379726 10 N 3.035478 4.233230 3.823242 2.905313 2.452001 11 C 4.311616 5.483959 5.031064 2.466690 2.716120 12 N 5.040307 6.151029 5.726091 1.401289 2.324748 13 H 1.077023 2.150148 1.979879 5.006507 3.905482 14 H 2.135301 1.083751 2.647083 6.838487 5.516620 15 H 2.156508 1.084054 3.342443 5.765312 4.517412 16 H 2.157821 1.083145 2.712944 6.071460 4.659625 17 H 1.918761 2.599336 0.950050 5.662763 4.328740 18 N 5.331051 6.493971 6.004810 3.619410 4.073893 19 H 4.434860 4.916301 4.870728 3.126457 2.243931 20 H 6.018295 7.129195 6.681110 2.051414 3.239615 21 O 5.969147 6.883326 6.564858 1.197838 2.384653 22 C 5.266787 6.415464 5.867054 4.704234 4.884272 23 N 6.449202 7.545114 7.004006 5.903077 6.188726 24 H 4.438103 5.588638 4.983758 4.886188 4.748631 25 C 7.689231 8.779103 8.287996 6.318175 6.889372 26 C 6.792194 7.812455 7.237794 7.118835 7.210494 27 H 8.216460 9.176539 8.926020 6.968868 7.522704 28 H 7.609275 8.722138 8.248964 5.572537 6.315171 29 H 8.388824 9.556306 8.851329 7.014488 7.619978 30 H 7.429522 8.307697 7.988675 7.794642 7.903189 31 H 7.475172 8.583279 7.758814 7.707440 7.854423 32 H 6.003691 6.984397 6.397923 7.026425 6.903443 6 7 8 9 10 6 C 0.000000 7 N 1.291588 0.000000 8 N 2.123396 1.360456 0.000000 9 C 2.210238 2.226787 1.336382 0.000000 10 N 3.539446 3.532523 2.394730 1.355028 0.000000 11 C 4.069777 4.419320 3.494890 2.219777 1.295956 12 N 3.730234 4.459923 3.911467 2.587764 2.336684 13 H 4.148567 3.279098 2.030441 2.594673 2.598456 14 H 5.162496 3.941042 3.370719 4.499151 4.910667 15 H 4.237686 3.220591 2.698452 3.654640 4.176252 16 H 3.928833 2.680466 2.727431 4.025920 4.888043 17 H 3.791239 2.684203 2.521962 3.634490 4.399195 18 N 5.437592 5.749876 4.729644 3.527175 2.355462 19 H 1.070625 2.055350 3.144492 3.258013 4.561070 20 H 4.611158 5.424287 4.908911 3.583469 3.201711 21 O 3.226802 4.420710 4.565468 3.572354 4.096836 22 C 6.142235 6.208174 5.013210 4.022845 2.681351 23 N 7.463977 7.524030 6.306104 5.346240 4.000255 24 H 5.855559 5.708957 4.424337 3.658045 2.338102 25 C 8.251356 8.493970 7.368383 6.270079 4.983841 26 C 8.381282 8.248965 6.946365 6.190457 4.848922 27 H 8.869463 9.083229 7.939935 6.880280 5.594376 28 H 7.715196 8.106535 7.090963 5.889355 4.706067 29 H 8.980659 9.229381 8.106892 7.015624 5.737109 30 H 9.074089 8.927699 7.615346 6.881180 5.541455 31 H 9.032227 8.922824 7.641328 6.875337 5.555927 32 H 7.957226 7.674864 6.337097 5.753467 4.469507 11 12 13 14 15 11 C 0.000000 12 N 1.359980 0.000000 13 H 3.885028 4.854945 0.000000 14 H 6.193237 6.996134 2.475092 0.000000 15 H 5.342638 5.991308 2.491919 1.764946 0.000000 16 H 6.089343 6.569696 3.049874 1.762696 1.757050 17 H 5.555091 6.066316 2.776290 2.942233 3.586424 18 N 1.368150 2.268462 4.697035 7.076791 6.308324 19 H 4.959774 4.402994 5.174245 5.954570 5.022678 20 H 2.017629 0.997522 5.777018 7.960969 6.931875 21 O 3.529463 2.257663 6.166183 7.882994 6.753291 22 C 2.258533 3.439565 4.438004 6.814916 6.278249 23 N 3.513689 4.567160 5.542520 7.842569 7.378605 24 H 2.475844 3.810125 3.532940 5.892166 5.541320 25 C 4.182505 4.918821 6.839678 9.154599 8.538872 26 C 4.666536 5.846706 5.785875 7.912791 7.705549 27 H 4.850377 5.588514 7.328613 9.520402 8.830397 28 H 3.694672 4.179407 6.864434 9.216393 8.459378 29 H 4.936081 5.622135 7.536183 9.891322 9.398294 30 H 5.350431 6.508666 6.394117 8.369423 8.090135 31 H 5.313885 6.424015 6.495065 8.653389 8.570167 32 H 4.579616 5.870462 4.968021 6.996000 6.944421 16 17 18 19 20 16 H 0.000000 17 H 2.498990 0.000000 18 N 7.214992 6.639423 0.000000 19 H 4.528524 4.475973 6.314526 0.000000 20 H 7.560677 7.033241 2.364332 5.175596 0.000000 21 O 6.960295 6.583212 4.515969 3.324642 2.457312 22 C 7.262792 6.631118 1.284918 7.108105 3.639346 23 N 8.447824 7.814658 2.301362 8.421068 4.562195 24 H 6.480648 5.806727 2.060490 6.880970 4.246317 25 C 9.642475 9.051034 2.817065 9.128107 4.614559 26 C 8.790859 8.125040 3.619676 9.391269 5.944745 27 H 10.078005 9.710514 3.528306 9.750406 5.279479 28 H 9.507953 8.936619 2.369643 8.520456 3.728363 29 H 10.415547 9.619612 3.590014 9.845725 5.260892 30 H 9.322841 8.888600 4.266923 10.085580 6.564782 31 H 9.538012 8.637854 4.233826 10.025427 6.452887 32 H 7.983176 7.313645 3.796157 9.000076 6.144660 21 22 23 24 25 21 O 0.000000 22 C 5.694203 0.000000 23 N 6.812100 1.325878 0.000000 24 H 5.987079 1.077275 2.033015 0.000000 25 C 7.040226 2.432937 1.451305 3.375939 0.000000 26 C 8.101434 2.417415 1.449115 2.546796 2.467799 27 H 7.679565 3.116114 2.087435 3.978827 1.084713 28 H 6.181814 2.520386 2.074358 3.587070 1.076096 29 H 7.690707 3.155941 2.084899 4.011853 1.084424 30 H 8.760738 3.144675 2.087673 3.327416 2.714540 31 H 8.646465 3.110817 2.093108 3.270626 2.774560 32 H 8.095153 2.511286 2.085466 2.165021 3.383849 26 27 28 29 30 26 C 0.000000 27 H 2.763847 0.000000 28 H 3.372779 1.764173 0.000000 29 H 2.708193 1.763000 1.764232 0.000000 30 H 1.084347 2.566592 3.702868 3.022358 0.000000 31 H 1.084665 3.199981 3.714658 2.571526 1.760981 32 H 1.080772 3.711432 4.155695 3.706118 1.757734 31 32 31 H 0.000000 32 H 1.760277 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277345 -2.058872 -0.011112 2 6 0 3.185731 -2.651413 -1.076190 3 8 0 2.633608 -2.478997 1.265979 4 6 0 0.788044 2.597551 0.042948 5 6 0 1.705781 1.494095 0.003737 6 6 0 3.111911 1.325439 0.026236 7 7 0 3.428267 0.074217 -0.024363 8 7 0 2.257058 -0.614729 -0.091180 9 6 0 1.205755 0.209368 -0.051895 10 7 0 -0.095476 -0.167207 -0.084913 11 6 0 -0.926555 0.826276 -0.042463 12 7 0 -0.531333 2.126256 0.015814 13 1 0 1.260561 -2.382589 -0.157174 14 1 0 3.153155 -3.732456 -1.006895 15 1 0 2.861894 -2.351129 -2.066206 16 1 0 4.208264 -2.322121 -0.937635 17 1 0 3.509186 -2.163192 1.456312 18 7 0 -2.288040 0.693300 -0.065059 19 1 0 3.871009 2.078860 0.074861 20 1 0 -1.251716 2.815870 0.038840 21 8 0 1.010680 3.773369 0.094920 22 6 0 -2.752950 -0.499410 0.045918 23 7 0 -4.045861 -0.790408 0.005239 24 1 0 -2.097963 -1.342535 0.189628 25 6 0 -5.062545 0.224641 -0.200462 26 6 0 -4.511997 -2.153591 0.161393 27 1 0 -5.587145 0.039763 -1.131707 28 1 0 -4.597670 1.194444 -0.237303 29 1 0 -5.778202 0.197226 0.613822 30 1 0 -5.110617 -2.444072 -0.694810 31 1 0 -5.118929 -2.248834 1.055295 32 1 0 -3.671555 -2.828722 0.238343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5845211 0.2580149 0.1859257 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1324.2649511655 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000194 -0.001012 -0.000455 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.268082622 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380149 -0.000704156 -0.000665128 2 6 0.000701539 -0.000033905 0.000163756 3 8 -0.000418167 -0.000834511 0.000091119 4 6 0.000116384 -0.000174471 -0.000110805 5 6 -0.001681280 0.000790984 -0.000015321 6 6 0.000226353 0.000067654 0.000655047 7 7 -0.000242282 0.000356999 -0.000521978 8 7 -0.000110843 0.000686712 -0.000016537 9 6 0.001493175 -0.000658635 0.000058841 10 7 -0.000414225 0.000198589 0.000025529 11 6 -0.000368636 -0.000560786 0.000525141 12 7 0.000054165 0.000045282 0.000403315 13 1 -0.000074291 0.000435704 0.000295401 14 1 0.000008237 -0.000088565 -0.000041262 15 1 -0.000053829 -0.000009676 0.000009300 16 1 -0.000065883 0.000190954 0.000045650 17 1 0.000075248 0.000358118 -0.000362770 18 7 0.000293444 0.000435564 -0.000073724 19 1 -0.000103207 0.000198204 -0.000004484 20 1 -0.000120260 -0.000148560 -0.000038387 21 8 0.000287918 -0.000155744 -0.000115033 22 6 -0.000113662 0.000139280 -0.000619219 23 7 -0.000010302 -0.000835788 0.000224809 24 1 0.000472436 0.000012006 0.000021640 25 6 -0.000456135 -0.000467536 -0.000149443 26 6 -0.000418177 0.000241011 0.000782546 27 1 0.000178538 0.000205012 -0.000064006 28 1 0.000073065 0.000047073 0.000013544 29 1 0.000064231 0.000099839 -0.000082830 30 1 0.000171811 -0.000028594 -0.000090154 31 1 0.000102006 0.000115634 -0.000087969 32 1 -0.000047520 0.000076308 -0.000256588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681280 RMS 0.000398150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067092 RMS 0.000245157 Search for a local minimum. Step number 51 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 49 50 51 DE= -8.45D-05 DEPred=-5.05D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.1542D+00 3.1754D-01 Trust test= 1.67D+00 RLast= 1.06D-01 DXMaxT set to 6.86D-01 ITU= 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 1 ITU= 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00217 0.00270 0.00394 0.00613 Eigenvalues --- 0.00684 0.00899 0.01208 0.01371 0.01531 Eigenvalues --- 0.01776 0.01970 0.02130 0.02226 0.02640 Eigenvalues --- 0.03631 0.04430 0.05394 0.05471 0.05574 Eigenvalues --- 0.06327 0.06507 0.06573 0.07478 0.07498 Eigenvalues --- 0.07612 0.07644 0.08163 0.09213 0.09522 Eigenvalues --- 0.15550 0.15791 0.15859 0.15921 0.15990 Eigenvalues --- 0.16040 0.16137 0.16183 0.16308 0.16533 Eigenvalues --- 0.16758 0.17536 0.18078 0.19976 0.22414 Eigenvalues --- 0.23031 0.23981 0.24516 0.24821 0.25090 Eigenvalues --- 0.25357 0.25415 0.26576 0.27695 0.28425 Eigenvalues --- 0.29137 0.33395 0.33461 0.33530 0.33660 Eigenvalues --- 0.33861 0.33915 0.33979 0.34039 0.34087 Eigenvalues --- 0.34166 0.34345 0.34794 0.36064 0.36361 Eigenvalues --- 0.37052 0.37614 0.37770 0.39453 0.40862 Eigenvalues --- 0.44722 0.45545 0.46925 0.48303 0.48567 Eigenvalues --- 0.49058 0.50185 0.51848 0.54322 0.64394 Eigenvalues --- 0.67714 0.71499 0.77792 0.85772 1.08398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 RFO step: Lambda=-2.21498323D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.58127 -0.41873 Iteration 1 RMS(Cart)= 0.06409286 RMS(Int)= 0.00222582 Iteration 2 RMS(Cart)= 0.00321740 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87255 0.00028 0.00175 -0.00046 0.00130 2.87384 R2 2.62827 0.00055 -0.00462 0.00194 -0.00268 2.62560 R3 2.73349 0.00099 -0.00171 0.00330 0.00159 2.73508 R4 2.03528 0.00011 -0.00154 0.00160 0.00006 2.03534 R5 2.04799 0.00008 -0.00038 0.00053 0.00016 2.04815 R6 2.04857 -0.00002 0.00061 -0.00036 0.00025 2.04882 R7 2.04685 -0.00005 0.00066 -0.00012 0.00054 2.04739 R8 1.79533 -0.00036 0.00224 -0.00193 0.00032 1.79565 R9 2.71318 -0.00056 0.00022 -0.00055 -0.00033 2.71285 R10 2.64805 -0.00033 -0.00017 -0.00020 -0.00036 2.64769 R11 2.26359 -0.00034 -0.00014 -0.00002 -0.00016 2.26343 R12 2.67658 -0.00036 -0.00069 -0.00012 -0.00081 2.67578 R13 2.60730 0.00107 -0.00006 0.00106 0.00100 2.60830 R14 2.44075 0.00032 0.00067 0.00015 0.00082 2.44157 R15 2.02319 0.00005 0.00004 -0.00011 -0.00007 2.02312 R16 2.57089 0.00024 -0.00119 0.00014 -0.00104 2.56984 R17 2.52540 -0.00034 -0.00195 -0.00001 -0.00196 2.52344 R18 2.56063 -0.00051 0.00035 -0.00030 0.00004 2.56068 R19 2.44900 -0.00038 0.00037 -0.00008 0.00028 2.44928 R20 2.56999 0.00001 0.00007 -0.00013 -0.00006 2.56993 R21 2.58543 0.00033 -0.00030 0.00026 -0.00005 2.58538 R22 1.88504 -0.00014 0.00006 -0.00004 0.00002 1.88506 R23 2.42814 0.00030 -0.00055 0.00062 0.00006 2.42821 R24 2.50555 -0.00070 0.00009 -0.00049 -0.00039 2.50515 R25 2.03575 0.00005 -0.00039 0.00019 -0.00020 2.03555 R26 2.74257 -0.00017 -0.00026 0.00035 0.00009 2.74266 R27 2.73843 -0.00047 0.00033 -0.00069 -0.00037 2.73806 R28 2.04981 0.00017 -0.00022 0.00011 -0.00011 2.04970 R29 2.03353 -0.00004 -0.00023 0.00004 -0.00019 2.03334 R30 2.04926 0.00012 -0.00001 0.00028 0.00027 2.04953 R31 2.04912 0.00011 0.00015 0.00011 0.00025 2.04937 R32 2.04972 0.00011 -0.00034 0.00023 -0.00011 2.04961 R33 2.04236 -0.00005 -0.00026 0.00013 -0.00013 2.04223 A1 1.95255 0.00002 0.00248 -0.00158 0.00089 1.95344 A2 1.93775 0.00009 -0.00358 0.00190 -0.00170 1.93604 A3 1.93048 -0.00011 0.00646 -0.00465 0.00179 1.93227 A4 1.93478 0.00008 -0.00423 0.00047 -0.00376 1.93101 A5 1.84997 0.00017 -0.00403 0.00752 0.00349 1.85346 A6 1.85389 -0.00026 0.00310 -0.00362 -0.00053 1.85336 A7 1.90294 0.00009 0.00099 0.00308 0.00407 1.90701 A8 1.93199 0.00002 0.00294 -0.00278 0.00015 1.93214 A9 1.93479 -0.00021 -0.00199 -0.00208 -0.00408 1.93072 A10 1.90257 0.00002 0.00020 0.00029 0.00048 1.90306 A11 1.90017 0.00008 -0.00028 0.00021 -0.00006 1.90011 A12 1.89085 0.00001 -0.00188 0.00133 -0.00055 1.89030 A13 1.89612 0.00048 -0.00435 0.00304 -0.00131 1.89482 A14 1.92071 0.00003 -0.00039 0.00043 0.00004 1.92076 A15 2.26114 -0.00003 0.00029 -0.00022 0.00007 2.26122 A16 2.10132 0.00001 0.00010 -0.00021 -0.00011 2.10121 A17 2.38278 0.00011 -0.00049 0.00072 0.00023 2.38301 A18 2.07726 0.00004 -0.00030 0.00009 -0.00021 2.07704 A19 1.82301 -0.00015 0.00081 -0.00076 0.00005 1.82306 A20 1.93681 -0.00015 -0.00158 0.00111 -0.00048 1.93633 A21 2.24058 -0.00014 0.00095 -0.00096 -0.00001 2.24057 A22 2.10580 0.00029 0.00063 -0.00015 0.00049 2.10628 A23 1.85630 0.00045 0.00076 -0.00085 -0.00008 1.85622 A24 2.08379 0.00034 -0.00996 -0.00083 -0.01081 2.07298 A25 2.24601 0.00007 0.01019 0.00092 0.01111 2.25712 A26 1.94284 -0.00040 0.00029 0.00056 0.00084 1.94368 A27 1.86533 0.00026 -0.00024 -0.00002 -0.00025 1.86507 A28 2.22406 -0.00027 0.00074 -0.00065 0.00009 2.22414 A29 2.19365 0.00002 -0.00050 0.00070 0.00020 2.19385 A30 1.98448 0.00003 -0.00049 0.00029 -0.00020 1.98428 A31 2.15055 0.00022 -0.00042 0.00032 -0.00010 2.15045 A32 2.16894 -0.00034 0.00095 0.00038 0.00133 2.17027 A33 1.96363 0.00012 -0.00054 -0.00068 -0.00122 1.96241 A34 2.20923 -0.00004 0.00088 -0.00047 0.00040 2.20964 A35 2.03420 -0.00008 -0.00047 0.00027 -0.00020 2.03401 A36 2.03974 0.00012 -0.00041 0.00021 -0.00020 2.03954 A37 2.03628 0.00033 0.00088 0.00052 0.00141 2.03768 A38 2.15784 -0.00057 0.00018 -0.00055 -0.00037 2.15747 A39 2.11533 0.00065 -0.00084 0.00102 0.00018 2.11551 A40 2.00999 -0.00008 0.00067 -0.00046 0.00020 2.01019 A41 2.13407 -0.00016 -0.00016 0.00027 0.00011 2.13418 A42 2.11394 0.00055 0.00024 0.00085 0.00108 2.11502 A43 2.03517 -0.00039 -0.00008 -0.00109 -0.00119 2.03398 A44 1.91907 0.00014 -0.00096 -0.00038 -0.00134 1.91773 A45 1.90979 0.00010 -0.00104 0.00128 0.00025 1.91004 A46 1.91580 -0.00002 0.00098 0.00036 0.00134 1.91714 A47 1.91043 -0.00005 0.00025 0.00010 0.00035 1.91078 A48 1.89777 -0.00017 0.00072 -0.00122 -0.00050 1.89727 A49 1.91090 -0.00001 0.00006 -0.00016 -0.00010 1.91080 A50 1.92250 0.00021 0.00192 0.00008 0.00201 1.92450 A51 1.92986 -0.00003 -0.00198 -0.00003 -0.00200 1.92786 A52 1.92321 0.00016 -0.00081 0.00118 0.00037 1.92358 A53 1.89473 -0.00016 0.00032 -0.00073 -0.00041 1.89432 A54 1.89460 -0.00006 0.00086 0.00016 0.00102 1.89562 A55 1.89822 -0.00014 -0.00027 -0.00070 -0.00097 1.89724 D1 1.00027 -0.00006 0.00003 -0.01326 -0.01323 0.98704 D2 3.09307 0.00002 0.00271 -0.01266 -0.00995 3.08313 D3 -1.09130 -0.00009 0.00098 -0.01420 -0.01322 -1.10451 D4 -3.11136 0.00012 -0.00635 -0.01240 -0.01875 -3.13011 D5 -1.01855 0.00021 -0.00367 -0.01180 -0.01547 -1.03403 D6 1.08026 0.00009 -0.00540 -0.01334 -0.01874 1.06152 D7 -1.05778 -0.00022 -0.00072 -0.01863 -0.01935 -1.07713 D8 1.03502 -0.00013 0.00196 -0.01803 -0.01607 1.01895 D9 3.13384 -0.00025 0.00023 -0.01957 -0.01934 3.11450 D10 1.09871 0.00021 0.02809 0.01788 0.04597 1.14468 D11 -1.07450 0.00002 0.03411 0.01622 0.05034 -1.02416 D12 -3.07891 0.00020 0.03481 0.01610 0.05090 -3.02801 D13 -0.97152 -0.00034 -0.08041 -0.01773 -0.09815 -1.06966 D14 2.34008 -0.00036 -0.08434 -0.02302 -0.10735 2.23273 D15 1.21008 -0.00019 -0.08294 -0.01804 -0.10098 1.10910 D16 -1.76151 -0.00021 -0.08687 -0.02334 -0.11019 -1.87170 D17 -3.07115 -0.00010 -0.08807 -0.01094 -0.09903 3.11301 D18 0.24045 -0.00011 -0.09200 -0.01623 -0.10823 0.13221 D19 -3.12026 -0.00012 -0.00156 -0.00298 -0.00455 -3.12481 D20 0.00038 0.00007 -0.00001 0.00125 0.00124 0.00162 D21 0.01819 -0.00010 -0.00079 -0.00273 -0.00352 0.01468 D22 3.13883 0.00008 0.00076 0.00151 0.00227 3.14110 D23 -0.00286 0.00000 -0.00025 0.00138 0.00113 -0.00173 D24 -3.14093 -0.00011 0.00203 -0.00277 -0.00074 3.14151 D25 3.14154 -0.00001 -0.00094 0.00115 0.00020 -3.14144 D26 0.00347 -0.00012 0.00134 -0.00299 -0.00166 0.00180 D27 3.13318 -0.00004 0.00129 0.00189 0.00318 3.13636 D28 -0.01111 0.00014 0.00289 0.00304 0.00594 -0.00517 D29 0.01051 -0.00021 -0.00010 -0.00194 -0.00204 0.00847 D30 -3.13378 -0.00003 0.00150 -0.00079 0.00071 -3.13306 D31 3.13196 0.00001 -0.00033 -0.00110 -0.00142 3.13054 D32 0.00870 -0.00011 -0.00038 -0.00307 -0.00345 0.00525 D33 -0.02452 0.00015 0.00076 0.00192 0.00269 -0.02183 D34 3.13540 0.00003 0.00071 -0.00005 0.00067 3.13606 D35 0.00767 0.00017 -0.00060 0.00113 0.00053 0.00820 D36 -3.13147 0.00001 -0.00206 0.00008 -0.00198 -3.13345 D37 -3.02371 -0.00011 -0.00333 -0.00434 -0.00759 -3.03130 D38 -0.02436 -0.00007 0.00111 0.00014 0.00126 -0.02310 D39 3.01372 0.00000 0.00154 0.00347 0.00508 3.01880 D40 -0.14579 0.00012 0.00162 0.00539 0.00706 -0.13874 D41 0.03102 -0.00006 -0.00119 -0.00136 -0.00255 0.02847 D42 -3.12849 0.00005 -0.00112 0.00056 -0.00057 -3.12906 D43 -0.01436 0.00006 0.00098 0.00187 0.00284 -0.01153 D44 -3.13436 -0.00009 0.00090 -0.00045 0.00045 -3.13391 D45 0.01123 0.00002 -0.00121 0.00099 -0.00021 0.01102 D46 3.14028 0.00024 -0.00245 0.00308 0.00062 3.14090 D47 -0.00341 -0.00005 0.00095 -0.00272 -0.00177 -0.00518 D48 3.13466 0.00006 -0.00134 0.00144 0.00010 3.13476 D49 -3.13378 -0.00024 0.00206 -0.00459 -0.00253 -3.13631 D50 0.00429 -0.00013 -0.00023 -0.00043 -0.00066 0.00363 D51 0.15608 -0.00030 -0.01278 -0.01905 -0.03183 0.12425 D52 -2.99688 -0.00010 -0.01391 -0.01716 -0.03107 -3.02795 D53 -3.10892 -0.00019 -0.00216 -0.00412 -0.00628 -3.11520 D54 0.04209 -0.00043 -0.00261 -0.00587 -0.00848 0.03362 D55 0.02435 -0.00022 -0.00287 -0.00543 -0.00830 0.01605 D56 -3.12115 -0.00013 -0.01077 0.00322 -0.00756 -3.12871 D57 -3.12615 0.00001 -0.00245 -0.00377 -0.00623 -3.13238 D58 0.01154 0.00010 -0.01035 0.00487 -0.00548 0.00606 D59 2.03122 0.00017 0.01687 0.02236 0.03924 2.07045 D60 -0.06760 0.00007 0.01781 0.02167 0.03949 -0.02812 D61 -2.16499 0.00004 0.01778 0.02085 0.03862 -2.12637 D62 -1.10664 0.00008 0.02444 0.01408 0.03852 -1.06812 D63 3.07773 -0.00002 0.02538 0.01339 0.03877 3.11650 D64 0.98034 -0.00005 0.02535 0.01256 0.03791 1.01825 D65 -2.15507 -0.00001 0.02780 0.00472 0.03253 -2.12254 D66 2.03386 0.00007 0.02743 0.00560 0.03303 2.06689 D67 -0.06521 0.00015 0.02957 0.00573 0.03530 -0.02991 D68 0.98283 0.00008 0.02033 0.01291 0.03323 1.01607 D69 -1.11143 0.00015 0.01995 0.01378 0.03374 -1.07769 D70 3.07269 0.00024 0.02210 0.01391 0.03600 3.10869 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.259378 0.001800 NO RMS Displacement 0.064359 0.001200 NO Predicted change in Energy=-1.200862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.850069 -4.733616 0.644243 2 6 0 7.508452 -5.766946 1.545080 3 8 0 6.177837 -5.324777 -0.418342 4 6 0 4.484858 -0.836771 2.425233 5 6 0 4.784632 -2.221031 2.191046 6 6 0 4.198685 -3.468607 2.515332 7 7 0 4.897372 -4.444991 2.038017 8 7 0 5.958376 -3.881087 1.401132 9 6 0 5.906713 -2.547902 1.456751 10 7 0 6.807446 -1.698073 0.906627 11 6 0 6.535061 -0.447341 1.110012 12 7 0 5.454445 -0.026251 1.820230 13 1 0 7.588963 -4.082919 0.207578 14 1 0 8.177562 -6.381819 0.954390 15 1 0 8.075303 -5.283309 2.332630 16 1 0 6.761878 -6.403422 2.004814 17 1 0 5.450420 -5.829304 -0.073040 18 7 0 7.297364 0.592862 0.653244 19 1 0 3.304714 -3.658099 3.073071 20 1 0 5.339071 0.959207 1.923327 21 8 0 3.573856 -0.344865 3.027497 22 6 0 8.266932 0.296385 -0.136149 23 7 0 9.107309 1.192125 -0.634963 24 1 0 8.444901 -0.720316 -0.444266 25 6 0 9.015903 2.604342 -0.312913 26 6 0 10.173976 0.800899 -1.534150 27 1 0 9.925069 2.929526 0.181198 28 1 0 8.175081 2.769501 0.337861 29 1 0 8.888516 3.181803 -1.222085 30 1 0 11.135601 1.089896 -1.124449 31 1 0 10.051806 1.281195 -2.498909 32 1 0 10.167829 -0.270297 -1.677048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520772 0.000000 3 O 1.389407 2.412690 0.000000 4 C 4.894033 5.850078 5.576226 0.000000 5 C 3.601626 4.517740 4.287559 1.435579 0.000000 6 C 3.482967 4.144672 3.996105 2.648882 1.415959 7 N 2.416389 2.967876 2.906426 3.652309 2.232067 8 N 1.447343 2.445387 2.333000 3.533823 2.181152 9 C 2.515440 3.596611 3.361624 2.426438 1.380253 10 N 3.047160 4.177889 3.912152 2.905585 2.452548 11 C 4.323000 5.425400 5.123754 2.466738 2.716360 12 N 5.048762 6.103296 5.797316 1.401096 2.324481 13 H 1.077055 2.152055 1.981228 5.009086 3.907050 14 H 2.138926 1.083833 2.645870 6.822537 5.509397 15 H 2.157317 1.084187 3.342146 5.715906 4.497345 16 H 2.155732 1.083433 2.715927 6.029028 4.629965 17 H 1.916779 2.618720 0.950219 5.665604 4.311495 18 N 5.345233 6.425502 6.117195 3.618561 4.073898 19 H 4.430066 4.945038 4.818985 3.126072 2.243500 20 H 6.027222 7.077458 6.758357 2.051128 3.239289 21 O 5.972822 6.861309 6.591968 1.197755 2.384456 22 C 5.283694 6.337650 6.003450 4.706251 4.886678 23 N 6.468842 7.465762 7.148338 5.903243 6.190436 24 H 4.453641 5.504808 5.132379 4.891782 4.753376 25 C 7.710552 8.706493 8.422390 6.314196 6.888954 26 C 6.813560 7.728082 7.398517 7.122130 7.214857 27 H 8.270053 9.128462 9.084861 6.986886 7.549292 28 H 7.625371 8.647120 8.371270 5.565974 6.311485 29 H 8.384051 9.467940 8.964133 6.988853 7.594863 30 H 7.443611 8.203589 8.137938 7.781046 7.892372 31 H 7.503898 8.514622 7.935695 7.728122 7.874286 32 H 6.026370 6.904168 6.561413 7.031768 6.909871 6 7 8 9 10 6 C 0.000000 7 N 1.292022 0.000000 8 N 2.123227 1.359903 0.000000 9 C 2.210351 2.226115 1.335345 0.000000 10 N 3.539542 3.531852 2.393952 1.355051 0.000000 11 C 4.069598 4.418645 3.493985 2.219776 1.296106 12 N 3.729599 4.459038 3.910160 2.587544 2.336722 13 H 4.146938 3.275098 2.030794 2.597436 2.605173 14 H 5.172506 3.960455 3.373133 4.484200 4.880264 15 H 4.284238 3.299821 2.704681 3.598945 4.061387 16 H 3.929851 2.704245 2.715183 3.987069 4.832018 17 H 3.720134 2.584327 2.495345 3.649118 4.457391 18 N 5.437344 5.749566 4.729529 3.527595 2.356396 19 H 1.070591 2.055991 3.144364 3.258133 4.561175 20 H 4.610476 5.423431 4.907614 3.583256 3.201709 21 O 3.226529 4.420611 4.564632 3.572511 4.096995 22 C 6.144603 6.209796 5.014373 4.024665 2.682414 23 N 7.466015 7.526318 6.308641 5.348541 4.002389 24 H 5.860263 5.711383 4.424792 3.660100 2.337131 25 C 8.251380 8.496014 7.372057 6.272511 4.987518 26 C 8.386363 8.253622 6.950407 6.194310 4.851368 27 H 8.898076 9.116414 7.975421 6.912049 5.626765 28 H 7.711491 8.104492 7.090462 5.888308 4.706712 29 H 8.954929 9.204644 8.084022 6.992626 5.716245 30 H 9.063595 8.919174 7.608738 6.872949 5.534525 31 H 9.053301 8.940978 7.656086 6.891373 5.567728 32 H 7.964667 7.681633 6.342909 5.758931 4.472817 11 12 13 14 15 11 C 0.000000 12 N 1.359947 0.000000 13 H 3.891339 4.859359 0.000000 14 H 6.159551 6.968378 2.487794 0.000000 15 H 5.220510 5.896449 2.488636 1.765426 0.000000 16 H 6.027190 6.512431 3.049403 1.762957 1.757043 17 H 5.616189 6.104089 2.775243 2.966175 3.602134 18 N 1.368124 2.267489 4.706014 7.036449 6.160756 19 H 4.959608 4.402417 5.171684 5.970940 5.093926 20 H 2.017486 0.997531 5.781768 7.930104 6.828141 21 O 3.529303 2.257348 6.168150 7.869988 6.718192 22 C 2.259518 3.441162 4.444783 6.767250 6.104472 23 N 3.514150 4.566819 5.553498 7.794556 7.197423 24 H 2.477455 3.814773 3.530528 5.837836 5.354313 25 C 4.182351 4.914703 6.857589 9.113725 8.372495 26 C 4.668125 5.848933 5.793753 7.859385 7.508262 27 H 4.874226 5.604420 7.391377 9.505406 8.689128 28 H 3.692418 4.173189 6.878674 9.172065 8.296795 29 H 4.914073 5.598226 7.517244 9.833889 9.217128 30 H 5.340494 6.495572 6.411782 8.300488 7.869852 31 H 5.327255 6.442058 6.493411 8.611612 8.387077 32 H 4.582145 5.874223 4.973776 6.945238 6.751775 16 17 18 19 20 16 H 0.000000 17 H 2.523293 0.000000 18 N 7.145731 6.721822 0.000000 19 H 4.542022 4.383628 6.314070 0.000000 20 H 7.499288 7.076847 2.362674 5.174943 0.000000 21 O 6.922101 6.573727 4.514523 3.324460 2.456782 22 C 7.192796 6.742461 1.284952 7.110601 3.640486 23 N 8.376264 7.936565 2.300978 8.422844 4.560561 24 H 6.413131 5.933505 2.060535 6.886491 4.251173 25 C 9.570387 9.159508 2.816539 9.126924 4.607204 26 C 8.721749 8.270816 3.619788 9.396590 5.946050 27 H 10.021739 9.838913 3.547909 9.776954 5.286638 28 H 9.429654 9.029510 2.368040 8.515626 3.719384 29 H 10.334989 9.712922 3.570888 9.818934 5.237567 30 H 9.223424 9.016766 4.259025 10.073997 6.550250 31 H 9.495287 8.810039 4.242267 10.048226 6.470681 32 H 7.922867 7.465209 3.796692 9.007951 6.147461 21 22 23 24 25 21 O 0.000000 22 C 5.696035 0.000000 23 N 6.811392 1.325670 0.000000 24 H 5.993428 1.077168 2.032875 0.000000 25 C 7.033636 2.432873 1.451354 3.375892 0.000000 26 C 8.104503 2.417800 1.448921 2.547869 2.466771 27 H 7.691615 3.127868 2.086483 3.987912 1.084654 28 H 6.172899 2.519806 2.074500 3.586551 1.075995 29 H 7.664329 3.145038 2.086001 4.003539 1.084565 30 H 8.745123 3.136185 2.089022 3.313515 2.728600 31 H 8.668856 3.120619 2.091483 3.287818 2.757244 32 H 8.100542 2.511754 2.085502 2.165813 3.383984 26 27 28 29 30 26 C 0.000000 27 H 2.745073 0.000000 28 H 3.372744 1.764258 0.000000 29 H 2.723692 1.762750 1.764204 0.000000 30 H 1.084480 2.560144 3.704605 3.071644 0.000000 31 H 1.084607 3.148973 3.712737 2.568236 1.760781 32 H 1.080703 3.708217 4.155872 3.709532 1.758430 31 32 31 H 0.000000 32 H 1.759559 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293963 -2.057314 0.024991 2 6 0 3.090234 -2.653729 -1.125221 3 8 0 2.789254 -2.455850 1.260429 4 6 0 0.780269 2.596747 0.023683 5 6 0 1.700259 1.494954 0.000112 6 6 0 3.106388 1.329573 0.019923 7 7 0 3.424700 0.077833 -0.013921 8 7 0 2.254818 -0.613445 -0.067279 9 6 0 1.202533 0.208132 -0.038044 10 7 0 -0.097996 -0.171574 -0.062748 11 6 0 -0.930951 0.821018 -0.033813 12 7 0 -0.537937 2.122387 0.004078 13 1 0 1.269580 -2.388276 -0.008936 14 1 0 3.092427 -3.733911 -1.036368 15 1 0 2.652382 -2.378156 -2.078009 16 1 0 4.113578 -2.298471 -1.105508 17 1 0 3.660807 -2.092980 1.368311 18 7 0 -2.292386 0.686981 -0.050915 19 1 0 3.863999 2.085080 0.057311 20 1 0 -1.259644 2.810872 0.018069 21 8 0 1.000293 3.773636 0.057444 22 6 0 -2.757207 -0.507230 0.043443 23 7 0 -4.050685 -0.795896 0.012023 24 1 0 -2.101588 -1.353599 0.162240 25 6 0 -5.068893 0.225038 -0.153439 26 6 0 -4.517846 -2.161553 0.138949 27 1 0 -5.631122 0.041240 -1.062610 28 1 0 -4.600430 1.192016 -0.210554 29 1 0 -5.752246 0.203349 0.688486 30 1 0 -5.101147 -2.441453 -0.731404 31 1 0 -5.140606 -2.268802 1.020448 32 1 0 -3.678463 -2.836999 0.223367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5851480 0.2569714 0.1855259 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.9328494938 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000750 -0.002772 -0.001131 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.268208161 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245933 -0.000269102 -0.000571110 2 6 0.000136589 -0.000097723 0.000116377 3 8 -0.000511652 -0.000597153 0.000126422 4 6 0.000083867 -0.000253828 -0.000060567 5 6 -0.001336238 0.000671522 0.000333540 6 6 0.000069949 -0.000169162 0.000397773 7 7 -0.000237911 0.000802639 0.000304991 8 7 -0.001172488 -0.000048772 -0.000396884 9 6 0.001563553 -0.000566622 -0.000326430 10 7 -0.000340105 0.000383495 -0.000070302 11 6 -0.000339074 -0.000612303 0.000618123 12 7 0.000075079 0.000136346 0.000196787 13 1 0.000323145 0.000267440 0.000335064 14 1 -0.000024323 0.000049402 -0.000079010 15 1 0.000021716 0.000129298 -0.000064702 16 1 -0.000007767 -0.000000246 -0.000042734 17 1 0.000163602 0.000213312 -0.000337176 18 7 0.000244105 0.000541469 -0.000151279 19 1 -0.000101334 0.000173526 0.000020183 20 1 -0.000096360 -0.000154747 -0.000042859 21 8 0.000154385 -0.000109282 -0.000073363 22 6 -0.000079692 -0.000025833 -0.000460032 23 7 0.000004976 -0.000549135 0.000202891 24 1 0.000481799 -0.000042161 -0.000017006 25 6 -0.000262862 -0.000425545 -0.000030450 26 6 -0.000509840 0.000235531 0.000475349 27 1 0.000140360 0.000172379 -0.000028389 28 1 0.000025593 0.000033595 0.000016792 29 1 0.000063521 0.000056792 -0.000089379 30 1 0.000121968 -0.000004933 -0.000043488 31 1 0.000098412 0.000047856 -0.000102828 32 1 0.000001098 0.000011942 -0.000156303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563553 RMS 0.000386813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285472 RMS 0.000258538 Search for a local minimum. Step number 52 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 DE= -1.26D-04 DEPred=-1.20D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.1542D+00 9.1742D-01 Trust test= 1.05D+00 RLast= 3.06D-01 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 1 ITU= 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00211 0.00269 0.00393 0.00604 Eigenvalues --- 0.00681 0.00899 0.01207 0.01374 0.01536 Eigenvalues --- 0.01877 0.01969 0.02131 0.02221 0.02640 Eigenvalues --- 0.03624 0.04430 0.05389 0.05502 0.05562 Eigenvalues --- 0.06318 0.06489 0.06546 0.07477 0.07491 Eigenvalues --- 0.07607 0.07638 0.08134 0.09228 0.09525 Eigenvalues --- 0.15550 0.15763 0.15857 0.15918 0.15989 Eigenvalues --- 0.16044 0.16138 0.16215 0.16300 0.16542 Eigenvalues --- 0.16747 0.17567 0.18062 0.19588 0.22482 Eigenvalues --- 0.23137 0.23979 0.24509 0.24903 0.25092 Eigenvalues --- 0.25368 0.25710 0.26591 0.27760 0.28425 Eigenvalues --- 0.29378 0.33394 0.33520 0.33527 0.33661 Eigenvalues --- 0.33817 0.33916 0.33979 0.34036 0.34086 Eigenvalues --- 0.34169 0.34363 0.34793 0.36067 0.36339 Eigenvalues --- 0.37062 0.37605 0.37769 0.39473 0.40847 Eigenvalues --- 0.44755 0.45281 0.46940 0.48408 0.48542 Eigenvalues --- 0.48928 0.50173 0.51859 0.54343 0.64665 Eigenvalues --- 0.67770 0.71505 0.78174 0.85833 1.08208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 RFO step: Lambda=-4.16202908D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14378 -0.14360 0.21292 -0.21310 Iteration 1 RMS(Cart)= 0.01166837 RMS(Int)= 0.00005729 Iteration 2 RMS(Cart)= 0.00008065 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87384 -0.00004 0.00134 -0.00132 0.00002 2.87386 R2 2.62560 0.00049 -0.00206 0.00150 -0.00056 2.62504 R3 2.73508 0.00128 0.00005 0.00158 0.00163 2.73671 R4 2.03534 0.00025 -0.00035 0.00058 0.00023 2.03557 R5 2.04815 0.00000 -0.00007 -0.00012 -0.00019 2.04796 R6 2.04882 0.00002 0.00009 0.00008 0.00017 2.04898 R7 2.04739 -0.00001 0.00013 0.00010 0.00023 2.04762 R8 1.79565 -0.00036 0.00030 -0.00024 0.00006 1.79572 R9 2.71285 -0.00045 -0.00019 -0.00025 -0.00044 2.71241 R10 2.64769 -0.00011 -0.00000 -0.00016 -0.00017 2.64752 R11 2.26343 -0.00020 -0.00015 0.00014 -0.00001 2.26342 R12 2.67578 -0.00025 0.00003 -0.00033 -0.00031 2.67547 R13 2.60830 0.00107 0.00016 0.00074 0.00090 2.60920 R14 2.44157 0.00011 0.00010 -0.00002 0.00007 2.44164 R15 2.02312 0.00006 -0.00002 0.00011 0.00008 2.02321 R16 2.56984 0.00043 -0.00016 0.00039 0.00024 2.57008 R17 2.52344 -0.00025 -0.00035 -0.00034 -0.00069 2.52274 R18 2.56068 -0.00039 0.00003 -0.00039 -0.00037 2.56031 R19 2.44928 -0.00046 0.00018 -0.00035 -0.00018 2.44911 R20 2.56993 0.00002 0.00011 -0.00019 -0.00008 2.56985 R21 2.58538 0.00035 -0.00009 0.00023 0.00014 2.58552 R22 1.88506 -0.00015 0.00001 -0.00010 -0.00009 1.88497 R23 2.42821 0.00032 -0.00031 0.00053 0.00022 2.42843 R24 2.50515 -0.00058 0.00003 -0.00057 -0.00054 2.50461 R25 2.03555 0.00012 -0.00008 0.00016 0.00008 2.03563 R26 2.74266 -0.00019 0.00004 -0.00024 -0.00020 2.74246 R27 2.73806 -0.00040 -0.00005 -0.00054 -0.00059 2.73748 R28 2.04970 0.00016 -0.00004 0.00010 0.00006 2.04976 R29 2.03334 -0.00000 -0.00008 -0.00003 -0.00011 2.03323 R30 2.04953 0.00010 0.00003 0.00021 0.00024 2.04977 R31 2.04937 0.00009 0.00006 0.00008 0.00014 2.04951 R32 2.04961 0.00010 -0.00003 0.00014 0.00010 2.04971 R33 2.04223 0.00001 -0.00008 0.00010 0.00002 2.04226 A1 1.95344 -0.00007 0.00004 0.00122 0.00126 1.95471 A2 1.93604 0.00016 0.00048 -0.00162 -0.00115 1.93490 A3 1.93227 -0.00021 0.00211 -0.00226 -0.00015 1.93212 A4 1.93101 0.00001 -0.00178 0.00109 -0.00070 1.93032 A5 1.85346 0.00023 -0.00215 0.00330 0.00115 1.85461 A6 1.85336 -0.00013 0.00131 -0.00171 -0.00042 1.85294 A7 1.90701 -0.00012 0.00058 -0.00137 -0.00079 1.90621 A8 1.93214 -0.00017 0.00044 -0.00040 0.00003 1.93217 A9 1.93072 0.00003 -0.00011 0.00009 -0.00002 1.93070 A10 1.90306 0.00010 0.00016 0.00010 0.00025 1.90331 A11 1.90011 0.00005 -0.00050 0.00080 0.00030 1.90041 A12 1.89030 0.00011 -0.00058 0.00083 0.00025 1.89055 A13 1.89482 0.00038 -0.00313 0.00343 0.00030 1.89512 A14 1.92076 0.00003 0.00006 0.00012 0.00018 1.92094 A15 2.26122 -0.00005 -0.00000 -0.00020 -0.00020 2.26101 A16 2.10121 0.00002 -0.00005 0.00008 0.00003 2.10124 A17 2.38301 0.00009 0.00012 -0.00006 0.00006 2.38307 A18 2.07704 -0.00001 -0.00012 -0.00004 -0.00017 2.07687 A19 1.82306 -0.00008 0.00002 0.00012 0.00014 1.82320 A20 1.93633 -0.00019 0.00009 -0.00060 -0.00051 1.93582 A21 2.24057 -0.00009 -0.00004 -0.00018 -0.00022 2.24035 A22 2.10628 0.00029 -0.00004 0.00077 0.00073 2.10701 A23 1.85622 0.00054 -0.00035 0.00099 0.00065 1.85687 A24 2.07298 0.00129 -0.00216 0.00368 0.00150 2.07448 A25 2.25712 -0.00079 0.00182 -0.00181 -0.00000 2.25711 A26 1.94368 -0.00047 0.00055 -0.00087 -0.00033 1.94335 A27 1.86507 0.00021 -0.00028 0.00039 0.00011 1.86518 A28 2.22414 -0.00025 0.00012 -0.00024 -0.00012 2.22402 A29 2.19385 0.00004 0.00017 -0.00014 0.00003 2.19388 A30 1.98428 0.00007 0.00003 0.00005 0.00008 1.98436 A31 2.15045 0.00022 -0.00027 0.00033 0.00006 2.15051 A32 2.17027 -0.00052 0.00042 -0.00051 -0.00009 2.17018 A33 1.96241 0.00030 -0.00014 0.00019 0.00005 1.96246 A34 2.20964 -0.00006 0.00019 -0.00021 -0.00002 2.20961 A35 2.03401 -0.00005 -0.00013 -0.00000 -0.00013 2.03387 A36 2.03954 0.00011 -0.00006 0.00022 0.00016 2.03970 A37 2.03768 -0.00000 0.00043 -0.00066 -0.00023 2.03745 A38 2.15747 -0.00046 -0.00012 -0.00048 -0.00060 2.15687 A39 2.11551 0.00061 -0.00017 0.00107 0.00090 2.11641 A40 2.01019 -0.00015 0.00028 -0.00058 -0.00030 2.00989 A41 2.13418 -0.00008 0.00001 0.00011 0.00011 2.13429 A42 2.11502 0.00031 0.00026 0.00035 0.00060 2.11562 A43 2.03398 -0.00023 -0.00027 -0.00044 -0.00071 2.03327 A44 1.91773 0.00014 -0.00024 -0.00023 -0.00047 1.91725 A45 1.91004 0.00007 -0.00017 0.00024 0.00007 1.91011 A46 1.91714 -0.00006 0.00018 0.00030 0.00047 1.91762 A47 1.91078 -0.00004 0.00023 0.00008 0.00031 1.91108 A48 1.89727 -0.00012 -0.00001 -0.00048 -0.00049 1.89678 A49 1.91080 0.00001 0.00002 0.00009 0.00011 1.91091 A50 1.92450 0.00010 0.00051 0.00030 0.00081 1.92531 A51 1.92786 0.00007 -0.00043 0.00012 -0.00031 1.92755 A52 1.92358 0.00011 -0.00021 0.00043 0.00021 1.92379 A53 1.89432 -0.00012 0.00010 -0.00049 -0.00039 1.89394 A54 1.89562 -0.00005 0.00020 0.00005 0.00024 1.89586 A55 1.89724 -0.00012 -0.00016 -0.00043 -0.00059 1.89665 D1 0.98704 0.00002 -0.00161 0.00230 0.00070 0.98774 D2 3.08313 -0.00003 -0.00078 0.00130 0.00052 3.08365 D3 -1.10451 0.00001 -0.00129 0.00213 0.00084 -1.10367 D4 -3.13011 0.00011 -0.00355 0.00342 -0.00014 -3.13025 D5 -1.03403 0.00006 -0.00272 0.00241 -0.00031 -1.03434 D6 1.06152 0.00010 -0.00323 0.00324 0.00001 1.06153 D7 -1.07713 -0.00009 -0.00033 -0.00114 -0.00147 -1.07860 D8 1.01895 -0.00013 0.00050 -0.00215 -0.00164 1.01731 D9 3.11450 -0.00009 -0.00001 -0.00132 -0.00132 3.11318 D10 1.14468 0.00016 0.00248 0.00841 0.01090 1.15558 D11 -1.02416 -0.00001 0.00317 0.00882 0.01199 -1.01217 D12 -3.02801 0.00001 0.00372 0.00848 0.01219 -3.01582 D13 -1.06966 0.00001 -0.01701 0.00896 -0.00805 -1.07771 D14 2.23273 -0.00020 -0.01874 0.00047 -0.01827 2.21446 D15 1.10910 0.00006 -0.01791 0.01016 -0.00775 1.10135 D16 -1.87170 -0.00015 -0.01965 0.00167 -0.01797 -1.88967 D17 3.11301 0.00026 -0.02061 0.01364 -0.00697 3.10604 D18 0.13221 0.00005 -0.02234 0.00515 -0.01719 0.11502 D19 -3.12481 -0.00007 -0.00092 -0.00185 -0.00277 -3.12758 D20 0.00162 0.00004 0.00050 0.00031 0.00081 0.00243 D21 0.01468 -0.00008 -0.00118 -0.00133 -0.00251 0.01217 D22 3.14110 0.00003 0.00024 0.00083 0.00107 -3.14101 D23 -0.00173 -0.00002 -0.00024 0.00102 0.00078 -0.00095 D24 3.14151 -0.00010 -0.00031 -0.00222 -0.00254 3.13897 D25 -3.14144 -0.00001 -0.00000 0.00055 0.00055 -3.14089 D26 0.00180 -0.00009 -0.00008 -0.00269 -0.00277 -0.00096 D27 3.13636 -0.00001 0.00053 0.00155 0.00208 3.13844 D28 -0.00517 0.00008 0.00160 0.00125 0.00285 -0.00232 D29 0.00847 -0.00010 -0.00075 -0.00040 -0.00115 0.00731 D30 -3.13306 -0.00002 0.00032 -0.00071 -0.00038 -3.13345 D31 3.13054 0.00002 0.00010 -0.00078 -0.00067 3.12986 D32 0.00525 -0.00005 -0.00086 -0.00116 -0.00201 0.00323 D33 -0.02183 0.00009 0.00111 0.00076 0.00187 -0.01996 D34 3.13606 0.00003 0.00015 0.00038 0.00053 3.13660 D35 0.00820 0.00006 0.00007 -0.00013 -0.00005 0.00816 D36 -3.13345 -0.00001 -0.00090 0.00015 -0.00075 -3.13420 D37 -3.03130 -0.00011 -0.00095 -0.00622 -0.00716 -3.03846 D38 -0.02310 0.00000 0.00067 0.00065 0.00132 -0.02178 D39 3.01880 0.00026 0.00026 0.00742 0.00769 3.02649 D40 -0.13874 0.00032 0.00120 0.00779 0.00900 -0.12974 D41 0.02847 -0.00007 -0.00114 -0.00091 -0.00205 0.02642 D42 -3.12906 -0.00001 -0.00020 -0.00055 -0.00074 -3.12980 D43 -0.01153 0.00003 0.00078 0.00057 0.00135 -0.01017 D44 -3.13391 -0.00005 -0.00035 0.00012 -0.00023 -3.13414 D45 0.01102 -0.00000 -0.00044 0.00083 0.00039 0.01142 D46 3.14090 0.00024 0.00023 0.00262 0.00285 -3.13943 D47 -0.00518 -0.00000 0.00023 -0.00173 -0.00151 -0.00668 D48 3.13476 0.00008 0.00030 0.00152 0.00182 3.13658 D49 -3.13631 -0.00022 -0.00037 -0.00333 -0.00370 -3.14001 D50 0.00363 -0.00013 -0.00030 -0.00007 -0.00037 0.00326 D51 0.12425 -0.00023 -0.00415 -0.00983 -0.01398 0.11027 D52 -3.02795 -0.00001 -0.00355 -0.00821 -0.01176 -3.03971 D53 -3.11520 -0.00018 -0.00161 -0.00221 -0.00382 -3.11903 D54 0.03362 -0.00032 -0.00145 -0.00428 -0.00573 0.02789 D55 0.01605 -0.00008 -0.00059 -0.00332 -0.00391 0.01214 D56 -3.12871 -0.00000 -0.00258 0.00432 0.00174 -3.12697 D57 -3.13238 0.00005 -0.00075 -0.00135 -0.00210 -3.13448 D58 0.00606 0.00013 -0.00274 0.00628 0.00354 0.00960 D59 2.07045 0.00012 0.00793 0.01199 0.01992 2.09037 D60 -0.02812 0.00004 0.00791 0.01188 0.01979 -0.00833 D61 -2.12637 0.00002 0.00788 0.01143 0.01931 -2.10705 D62 -1.06812 0.00005 0.00984 0.00469 0.01452 -1.05359 D63 3.11650 -0.00003 0.00981 0.00458 0.01439 3.13089 D64 1.01825 -0.00005 0.00979 0.00413 0.01392 1.03217 D65 -2.12254 -0.00002 0.00911 -0.00234 0.00677 -2.11577 D66 2.06689 0.00002 0.00893 -0.00200 0.00693 2.07381 D67 -0.02991 0.00006 0.00954 -0.00182 0.00772 -0.02219 D68 1.01607 0.00005 0.00723 0.00487 0.01210 1.02817 D69 -1.07769 0.00009 0.00705 0.00521 0.01226 -1.06544 D70 3.10869 0.00013 0.00766 0.00539 0.01305 3.12175 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.047312 0.001800 NO RMS Displacement 0.011673 0.001200 NO Predicted change in Energy=-2.057890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.844601 -4.734176 0.635482 2 6 0 7.513006 -5.756519 1.541474 3 8 0 6.170406 -5.335924 -0.419504 4 6 0 4.488326 -0.837582 2.431425 5 6 0 4.782824 -2.221576 2.190484 6 6 0 4.195025 -3.468577 2.512918 7 7 0 4.890277 -4.444787 2.030159 8 7 0 5.950676 -3.881620 1.391352 9 6 0 5.903000 -2.548899 1.452592 10 7 0 6.804304 -1.699464 0.903273 11 6 0 6.536042 -0.448877 1.112361 12 7 0 5.459002 -0.027521 1.827757 13 1 0 7.577774 -4.081527 0.191842 14 1 0 8.183059 -6.371417 0.952063 15 1 0 8.080424 -5.263383 2.322822 16 1 0 6.772146 -6.394046 2.009206 17 1 0 5.441219 -5.833802 -0.068246 18 7 0 7.298293 0.591048 0.654648 19 1 0 3.302005 -3.657363 3.072502 20 1 0 5.345711 0.957827 1.933716 21 8 0 3.580486 -0.345502 3.038291 22 6 0 8.272427 0.292912 -0.128669 23 7 0 9.110296 1.188968 -0.630364 24 1 0 8.457930 -0.725244 -0.427549 25 6 0 9.007914 2.603534 -0.322717 26 6 0 10.181265 0.797736 -1.523916 27 1 0 9.919945 2.943272 0.156161 28 1 0 8.173637 2.767136 0.336721 29 1 0 8.863495 3.170047 -1.236371 30 1 0 11.141221 1.087202 -1.110453 31 1 0 10.063319 1.277580 -2.489486 32 1 0 10.175947 -0.273456 -1.666972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520780 0.000000 3 O 1.389113 2.413485 0.000000 4 C 4.894986 5.842658 5.585004 0.000000 5 C 3.603070 4.513417 4.293784 1.435347 0.000000 6 C 3.485221 4.145767 3.998527 2.648547 1.415797 7 N 2.418316 2.972904 2.904084 3.651644 2.231572 8 N 1.448203 2.445130 2.332912 3.533608 2.181338 9 C 2.515893 3.590104 3.368049 2.426525 1.380732 10 N 3.046772 4.167645 3.921149 2.905485 2.452732 11 C 4.322779 5.413840 5.134543 2.466610 2.716356 12 N 5.049159 6.092808 5.808220 1.401008 2.324363 13 H 1.077177 2.152046 1.981903 5.008353 3.907139 14 H 2.138282 1.083732 2.646547 6.816369 5.506039 15 H 2.157414 1.084275 3.342721 5.701112 4.488237 16 H 2.155815 1.083553 2.716680 6.022325 4.625989 17 H 1.916739 2.624780 0.950252 5.667325 4.310860 18 N 5.344550 6.412813 6.128208 3.618540 4.073970 19 H 4.432672 4.948033 4.820726 3.125620 2.243271 20 H 6.027519 7.066362 6.769717 2.050931 3.239040 21 O 5.973977 6.854508 6.600632 1.197749 2.384124 22 C 5.281499 6.321528 6.015552 4.706540 4.886558 23 N 6.466791 7.450371 7.159723 5.902886 6.189993 24 H 4.450214 5.484858 5.146961 4.893272 4.753895 25 C 7.709738 8.694852 8.431833 6.312943 6.888342 26 C 6.811636 7.711971 7.411376 7.122397 7.214997 27 H 8.284365 9.132295 9.106894 6.998154 7.563342 28 H 7.623994 8.633688 8.381193 5.564467 6.310412 29 H 8.369977 9.445837 8.959439 6.975380 7.580555 30 H 7.442961 8.187379 8.151255 7.778863 7.891350 31 H 7.501119 8.498899 7.948461 7.731094 7.875903 32 H 6.024714 6.888350 6.574885 7.033074 6.910927 6 7 8 9 10 6 C 0.000000 7 N 1.292060 0.000000 8 N 2.123871 1.360028 0.000000 9 C 2.210719 2.225664 1.334979 0.000000 10 N 3.539641 3.531312 2.393472 1.354858 0.000000 11 C 4.069461 4.417940 3.493454 2.219593 1.296013 12 N 3.729336 4.458323 3.909766 2.587514 2.336643 13 H 4.148023 3.276279 2.031314 2.596788 2.603578 14 H 5.173699 3.964417 3.372773 4.478933 4.871396 15 H 4.284133 3.306477 2.704207 3.587046 4.042911 16 H 3.931114 2.709517 2.714562 3.981255 4.823197 17 H 3.716140 2.576083 2.490177 3.649216 4.460336 18 N 5.437278 5.748930 4.729013 3.527439 2.356328 19 H 1.070635 2.056484 3.145157 3.258524 4.561252 20 H 4.610055 5.422634 4.907178 3.583180 3.201640 21 O 3.226030 4.419957 4.564465 3.572600 4.096891 22 C 6.144264 6.208483 5.012755 4.023737 2.681389 23 N 7.465443 7.525034 6.307250 5.347627 4.001585 24 H 5.860425 5.709945 4.422379 3.659005 2.335524 25 C 8.250773 8.495280 7.371700 6.272143 4.987458 26 C 8.386449 8.252881 6.949320 6.193797 4.850889 27 H 8.912958 9.131968 7.991242 6.926797 5.640956 28 H 7.710337 8.103087 7.089412 5.887376 4.706014 29 H 8.939973 9.189253 8.069415 6.978639 5.703550 30 H 9.062758 8.918556 7.608546 6.872364 5.534388 31 H 9.054663 8.940527 7.654546 6.891311 5.567296 32 H 7.965658 7.681607 6.342327 5.759114 4.472989 11 12 13 14 15 11 C 0.000000 12 N 1.359907 0.000000 13 H 3.889564 4.858022 0.000000 14 H 6.149378 6.959335 2.487550 0.000000 15 H 5.199020 5.876325 2.488076 1.765574 0.000000 16 H 6.017069 6.503070 3.049524 1.763161 1.757369 17 H 5.620488 6.108031 2.775424 2.974516 3.606659 18 N 1.368200 2.267555 4.703749 7.024755 6.137499 19 H 4.959388 4.402019 5.173038 5.973863 5.096529 20 H 2.017505 0.997484 5.780253 7.920354 6.806873 21 O 3.529193 2.257282 6.167533 7.864329 6.704245 22 C 2.259522 3.441750 4.440832 6.751981 6.076108 23 N 3.513746 4.566635 5.550024 7.779671 7.170411 24 H 2.478176 3.816647 3.524622 5.818776 5.319940 25 C 4.181723 4.913427 6.855663 9.102483 8.351497 26 C 4.668153 5.849319 5.790440 7.843472 7.479846 27 H 4.885876 5.614255 7.405055 9.508610 8.684898 28 H 3.691351 4.171635 6.876062 9.159252 8.273000 29 H 4.902060 5.586045 7.501880 9.812838 9.187155 30 H 5.339299 6.493327 6.411699 8.284666 7.841287 31 H 5.328756 6.445278 6.487486 8.595743 8.359090 32 H 4.583053 5.875644 4.970623 6.929363 6.723768 16 17 18 19 20 16 H 0.000000 17 H 2.530029 0.000000 18 N 7.134648 6.726812 0.000000 19 H 4.545538 4.379203 6.313900 0.000000 20 H 7.489357 7.081186 2.362863 5.174316 0.000000 21 O 6.915967 6.575282 4.514528 3.323725 2.456577 22 C 7.178911 6.749519 1.285071 7.110363 3.641595 23 N 8.362798 7.943388 2.300461 8.422256 4.560706 24 H 6.396481 5.943653 2.061197 6.887035 4.253729 25 C 9.559968 9.163771 2.815696 9.125992 4.605602 26 C 8.707858 8.280357 3.619446 9.396765 5.946716 27 H 10.026362 9.856286 3.557317 9.791351 5.293894 28 H 9.417465 9.033617 2.366995 8.514193 3.717682 29 H 10.314039 9.702875 3.560484 9.803575 5.226679 30 H 9.208157 9.026434 4.257915 10.072801 6.547644 31 H 9.482821 8.820315 4.242908 10.050111 6.474780 32 H 7.909600 7.476029 3.797128 9.009135 6.149162 21 22 23 24 25 21 O 0.000000 22 C 5.696623 0.000000 23 N 6.811199 1.325383 0.000000 24 H 5.995474 1.077210 2.032467 0.000000 25 C 7.032080 2.432606 1.451250 3.375535 0.000000 26 C 8.104999 2.417690 1.448610 2.547817 2.465875 27 H 7.701392 3.133665 2.086081 3.992019 1.084687 28 H 6.171226 2.519550 2.074415 3.586314 1.075937 29 H 7.651275 3.139152 2.086343 3.998996 1.084693 30 H 8.742392 3.134450 2.089377 3.309285 2.733275 31 H 8.672821 3.122551 2.091038 3.292440 2.750805 32 H 8.102147 2.512078 2.085390 2.166071 3.383548 26 27 28 29 30 26 C 0.000000 27 H 2.737567 0.000000 28 H 3.372103 1.764432 0.000000 29 H 2.728930 1.762572 1.764330 0.000000 30 H 1.084554 2.557503 3.704463 3.089035 0.000000 31 H 1.084660 3.129622 3.711754 2.567354 1.760639 32 H 1.080716 3.706304 4.155627 3.710211 1.758652 31 32 31 H 0.000000 32 H 1.759240 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292417 -2.059095 0.029076 2 6 0 3.074534 -2.652125 -1.132552 3 8 0 2.801033 -2.460760 1.257738 4 6 0 0.781235 2.596774 0.019176 5 6 0 1.701015 1.495000 0.001349 6 6 0 3.106970 1.329593 0.021679 7 7 0 3.424555 0.077524 -0.007980 8 7 0 2.254603 -0.614063 -0.058926 9 6 0 1.202857 0.207752 -0.034019 10 7 0 -0.097601 -0.171518 -0.058583 11 6 0 -0.930240 0.821338 -0.034144 12 7 0 -0.536979 2.122724 -0.001138 13 1 0 1.266948 -2.387951 0.005053 14 1 0 3.076269 -3.732464 -1.046872 15 1 0 2.625656 -2.372885 -2.079222 16 1 0 4.098526 -2.297941 -1.123512 17 1 0 3.670082 -2.090626 1.361343 18 7 0 -2.291789 0.687394 -0.048869 19 1 0 3.864495 2.085342 0.057153 20 1 0 -1.258414 2.811456 0.011263 21 8 0 1.001546 3.773714 0.048801 22 6 0 -2.756113 -0.507800 0.036697 23 7 0 -4.049661 -0.795340 0.010343 24 1 0 -2.100476 -1.356059 0.141476 25 6 0 -5.068454 0.228043 -0.134139 26 6 0 -4.517725 -2.161120 0.128801 27 1 0 -5.649829 0.044922 -1.031366 28 1 0 -4.598945 1.193800 -0.201341 29 1 0 -5.734759 0.208380 0.721554 30 1 0 -5.100740 -2.436280 -0.743343 31 1 0 -5.141318 -2.272825 1.009222 32 1 0 -3.679008 -2.837712 0.210799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5849239 0.2570721 0.1855482 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.9729307143 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000173 -0.000325 0.000178 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.268237403 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787209 0.000056500 -0.000009537 2 6 0.000043784 -0.000198968 -0.000044589 3 8 -0.000456881 -0.000602487 0.000111954 4 6 0.000020009 -0.000255971 0.000001598 5 6 -0.000897573 0.000607414 0.000314178 6 6 0.000222755 -0.000032226 0.000128236 7 7 -0.000042974 0.000286927 0.000208065 8 7 -0.001187347 0.000045046 -0.000354180 9 6 0.001124913 -0.000423570 -0.000206928 10 7 -0.000237536 0.000344819 -0.000055605 11 6 -0.000359332 -0.000453040 0.000440999 12 7 0.000098791 0.000151759 0.000093962 13 1 0.000231755 0.000181077 0.000308615 14 1 0.000054644 -0.000085397 -0.000025233 15 1 -0.000008664 0.000117606 -0.000131142 16 1 0.000046517 0.000030637 -0.000089227 17 1 0.000235828 0.000163281 -0.000288854 18 7 0.000218569 0.000386266 -0.000146766 19 1 -0.000044711 0.000094931 -0.000010831 20 1 -0.000059278 -0.000102740 -0.000020250 21 8 0.000095656 -0.000037022 -0.000057040 22 6 -0.000081331 -0.000086872 -0.000252172 23 7 0.000104958 -0.000249555 0.000093840 24 1 0.000316616 -0.000002500 -0.000029405 25 6 -0.000171753 -0.000288267 -0.000020849 26 6 -0.000335892 0.000111462 0.000277946 27 1 0.000085901 0.000112376 -0.000020360 28 1 0.000006496 0.000057712 0.000024328 29 1 0.000032042 0.000042100 -0.000045598 30 1 0.000073884 0.000000634 -0.000020147 31 1 0.000063439 0.000026636 -0.000067492 32 1 0.000019507 0.000001433 -0.000107516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187347 RMS 0.000285949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863171 RMS 0.000176417 Search for a local minimum. Step number 53 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 DE= -2.92D-05 DEPred=-2.06D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.5429D+00 2.0471D-01 Trust test= 1.42D+00 RLast= 6.82D-02 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 1 ITU= 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00214 0.00268 0.00365 0.00616 Eigenvalues --- 0.00675 0.00897 0.01202 0.01372 0.01475 Eigenvalues --- 0.01538 0.01951 0.02120 0.02212 0.02639 Eigenvalues --- 0.03568 0.04431 0.05382 0.05501 0.05563 Eigenvalues --- 0.06299 0.06419 0.06517 0.07461 0.07478 Eigenvalues --- 0.07605 0.07625 0.08146 0.09226 0.09522 Eigenvalues --- 0.15540 0.15739 0.15858 0.15921 0.15991 Eigenvalues --- 0.16044 0.16136 0.16233 0.16326 0.16508 Eigenvalues --- 0.16690 0.17613 0.18086 0.20631 0.22320 Eigenvalues --- 0.22969 0.24002 0.24503 0.24787 0.25128 Eigenvalues --- 0.25482 0.26117 0.26575 0.27684 0.28108 Eigenvalues --- 0.29666 0.33402 0.33480 0.33653 0.33716 Eigenvalues --- 0.33844 0.33926 0.34006 0.34035 0.34092 Eigenvalues --- 0.34172 0.34312 0.34796 0.36064 0.36343 Eigenvalues --- 0.36969 0.37596 0.37774 0.39536 0.40702 Eigenvalues --- 0.44825 0.45462 0.46954 0.48306 0.48532 Eigenvalues --- 0.49425 0.49955 0.51451 0.53558 0.64225 Eigenvalues --- 0.66179 0.71529 0.72477 0.85034 1.07771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 RFO step: Lambda=-5.24406613D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.71523 -1.52549 -0.87540 0.66020 0.02547 Iteration 1 RMS(Cart)= 0.01910330 RMS(Int)= 0.00018778 Iteration 2 RMS(Cart)= 0.00025662 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87386 -0.00002 0.00031 -0.00020 0.00011 2.87397 R2 2.62504 0.00043 -0.00080 0.00054 -0.00026 2.62478 R3 2.73671 0.00086 0.00358 -0.00035 0.00323 2.73993 R4 2.03557 0.00014 0.00074 -0.00058 0.00016 2.03573 R5 2.04796 0.00010 -0.00022 0.00043 0.00021 2.04817 R6 2.04898 -0.00005 0.00015 -0.00022 -0.00007 2.04891 R7 2.04762 -0.00009 0.00029 -0.00040 -0.00011 2.04751 R8 1.79572 -0.00037 -0.00046 0.00000 -0.00046 1.79526 R9 2.71241 -0.00029 -0.00097 -0.00000 -0.00097 2.71144 R10 2.64752 -0.00000 -0.00027 0.00022 -0.00005 2.64747 R11 2.26342 -0.00012 -0.00007 -0.00006 -0.00013 2.26329 R12 2.67547 -0.00013 -0.00036 -0.00013 -0.00052 2.67495 R13 2.60920 0.00067 0.00177 0.00018 0.00195 2.61116 R14 2.44164 0.00011 0.00004 0.00019 0.00022 2.44186 R15 2.02321 0.00001 0.00011 -0.00006 0.00005 2.02325 R16 2.57008 0.00012 0.00061 -0.00082 -0.00020 2.56988 R17 2.52274 -0.00003 -0.00093 0.00010 -0.00081 2.52193 R18 2.56031 -0.00017 -0.00073 0.00024 -0.00048 2.55983 R19 2.44911 -0.00028 -0.00030 -0.00007 -0.00036 2.44875 R20 2.56985 -0.00000 -0.00010 -0.00021 -0.00031 2.56954 R21 2.58552 0.00038 0.00030 0.00049 0.00079 2.58631 R22 1.88497 -0.00010 -0.00017 -0.00002 -0.00019 1.88478 R23 2.42843 0.00025 0.00041 -0.00015 0.00026 2.42869 R24 2.50461 -0.00025 -0.00099 0.00068 -0.00031 2.50430 R25 2.03563 0.00007 0.00021 -0.00009 0.00012 2.03575 R26 2.74246 -0.00008 -0.00022 0.00009 -0.00013 2.74234 R27 2.73748 -0.00022 -0.00118 0.00024 -0.00094 2.73653 R28 2.04976 0.00010 0.00015 -0.00001 0.00014 2.04990 R29 2.03323 0.00002 -0.00017 0.00007 -0.00011 2.03312 R30 2.04977 0.00006 0.00046 -0.00003 0.00044 2.05021 R31 2.04951 0.00006 0.00025 -0.00002 0.00023 2.04974 R32 2.04971 0.00006 0.00026 -0.00001 0.00025 2.04996 R33 2.04226 0.00001 0.00008 0.00001 0.00008 2.04234 A1 1.95471 -0.00032 0.00144 -0.00208 -0.00063 1.95408 A2 1.93490 0.00039 -0.00066 0.00160 0.00094 1.93584 A3 1.93212 -0.00017 -0.00111 -0.00003 -0.00113 1.93099 A4 1.93032 0.00005 -0.00115 0.00129 0.00015 1.93046 A5 1.85461 0.00026 0.00255 0.00024 0.00280 1.85741 A6 1.85294 -0.00021 -0.00112 -0.00103 -0.00215 1.85079 A7 1.90621 0.00008 -0.00093 0.00107 0.00015 1.90636 A8 1.93217 -0.00023 -0.00069 -0.00070 -0.00139 1.93079 A9 1.93070 0.00000 0.00014 -0.00001 0.00013 1.93083 A10 1.90331 0.00005 0.00050 -0.00025 0.00026 1.90357 A11 1.90041 -0.00003 0.00033 -0.00039 -0.00006 1.90035 A12 1.89055 0.00013 0.00069 0.00025 0.00094 1.89149 A13 1.89512 0.00029 0.00013 0.00143 0.00156 1.89667 A14 1.92094 0.00002 0.00047 -0.00020 0.00028 1.92121 A15 2.26101 0.00000 -0.00044 0.00045 0.00000 2.26102 A16 2.10124 -0.00002 -0.00003 -0.00024 -0.00028 2.10096 A17 2.38307 0.00012 0.00036 0.00024 0.00059 2.38365 A18 2.07687 0.00005 -0.00028 0.00047 0.00018 2.07706 A19 1.82320 -0.00016 -0.00002 -0.00071 -0.00074 1.82246 A20 1.93582 0.00006 -0.00033 0.00090 0.00056 1.93638 A21 2.24035 -0.00013 -0.00073 -0.00028 -0.00100 2.23935 A22 2.10701 0.00007 0.00106 -0.00062 0.00044 2.10746 A23 1.85687 0.00017 0.00064 -0.00079 -0.00011 1.85676 A24 2.07448 0.00077 0.00361 0.00059 0.00405 2.07854 A25 2.25711 -0.00058 -0.00127 -0.00005 -0.00148 2.25563 A26 1.94335 -0.00017 -0.00027 0.00064 0.00030 1.94365 A27 1.86518 0.00010 0.00009 -0.00003 0.00010 1.86528 A28 2.22402 -0.00024 -0.00038 -0.00054 -0.00094 2.22308 A29 2.19388 0.00014 0.00034 0.00057 0.00088 2.19476 A30 1.98436 0.00009 0.00030 0.00011 0.00043 1.98478 A31 2.15051 0.00014 0.00009 0.00025 0.00034 2.15085 A32 2.17018 -0.00033 -0.00010 -0.00030 -0.00041 2.16978 A33 1.96246 0.00019 0.00005 0.00005 0.00010 1.96255 A34 2.20961 -0.00006 -0.00019 -0.00009 -0.00029 2.20933 A35 2.03387 -0.00002 -0.00016 -0.00005 -0.00022 2.03365 A36 2.03970 0.00008 0.00035 0.00014 0.00049 2.04018 A37 2.03745 0.00015 -0.00031 0.00077 0.00046 2.03791 A38 2.15687 -0.00029 -0.00119 0.00001 -0.00118 2.15569 A39 2.11641 0.00041 0.00176 0.00037 0.00213 2.11855 A40 2.00989 -0.00012 -0.00056 -0.00038 -0.00095 2.00894 A41 2.13429 -0.00005 0.00026 0.00000 0.00023 2.13452 A42 2.11562 0.00017 0.00122 -0.00034 0.00084 2.11646 A43 2.03327 -0.00012 -0.00147 0.00033 -0.00117 2.03210 A44 1.91725 0.00008 -0.00076 -0.00021 -0.00097 1.91628 A45 1.91011 0.00009 0.00041 0.00038 0.00079 1.91090 A46 1.91762 -0.00003 0.00072 0.00027 0.00099 1.91861 A47 1.91108 -0.00004 0.00061 -0.00018 0.00043 1.91151 A48 1.89678 -0.00008 -0.00115 0.00003 -0.00112 1.89566 A49 1.91091 -0.00002 0.00017 -0.00029 -0.00012 1.91079 A50 1.92531 0.00004 0.00123 -0.00013 0.00110 1.92641 A51 1.92755 0.00005 -0.00030 -0.00000 -0.00031 1.92725 A52 1.92379 0.00010 0.00056 0.00028 0.00084 1.92463 A53 1.89394 -0.00007 -0.00076 0.00000 -0.00076 1.89318 A54 1.89586 -0.00004 0.00034 -0.00015 0.00019 1.89605 A55 1.89665 -0.00009 -0.00112 0.00000 -0.00111 1.89554 D1 0.98774 -0.00003 -0.00116 -0.00107 -0.00223 0.98551 D2 3.08365 -0.00006 -0.00155 -0.00112 -0.00268 3.08097 D3 -1.10367 -0.00005 -0.00106 -0.00127 -0.00233 -1.10600 D4 -3.13025 0.00009 -0.00209 0.00029 -0.00180 -3.13205 D5 -1.03434 0.00006 -0.00248 0.00023 -0.00225 -1.03659 D6 1.06153 0.00007 -0.00199 0.00009 -0.00190 1.05963 D7 -1.07860 -0.00003 -0.00458 -0.00001 -0.00459 -1.08319 D8 1.01731 -0.00007 -0.00498 -0.00006 -0.00504 1.01227 D9 3.11318 -0.00005 -0.00448 -0.00021 -0.00469 3.10849 D10 1.15558 0.00019 0.01550 -0.00573 0.00977 1.16535 D11 -1.01217 -0.00012 0.01616 -0.00726 0.00890 -1.00327 D12 -3.01582 -0.00004 0.01664 -0.00682 0.00982 -3.00599 D13 -1.07771 0.00011 -0.00646 0.00441 -0.00203 -1.07974 D14 2.21446 -0.00009 -0.02462 -0.00638 -0.03101 2.18344 D15 1.10135 0.00002 -0.00590 0.00383 -0.00206 1.09929 D16 -1.88967 -0.00018 -0.02406 -0.00696 -0.03104 -1.92071 D17 3.10604 0.00023 -0.00408 0.00418 0.00012 3.10616 D18 0.11502 0.00003 -0.02224 -0.00661 -0.02886 0.08616 D19 -3.12758 -0.00003 -0.00522 0.00023 -0.00499 -3.13257 D20 0.00243 0.00003 0.00181 -0.00066 0.00116 0.00359 D21 0.01217 -0.00005 -0.00508 0.00066 -0.00441 0.00775 D22 -3.14101 0.00001 0.00196 -0.00023 0.00173 -3.13928 D23 -0.00095 -0.00001 0.00142 0.00081 0.00224 0.00129 D24 3.13897 -0.00006 -0.00530 0.00111 -0.00419 3.13478 D25 -3.14089 0.00000 0.00129 0.00043 0.00172 -3.13917 D26 -0.00096 -0.00005 -0.00543 0.00073 -0.00471 -0.00567 D27 3.13844 0.00000 0.00378 0.00004 0.00382 -3.14092 D28 -0.00232 0.00005 0.00544 -0.00002 0.00542 0.00310 D29 0.00731 -0.00005 -0.00258 0.00084 -0.00173 0.00558 D30 -3.13345 -0.00001 -0.00092 0.00078 -0.00014 -3.13358 D31 3.12986 0.00001 -0.00114 0.00047 -0.00068 3.12919 D32 0.00323 -0.00004 -0.00418 0.00029 -0.00390 -0.00066 D33 -0.01996 0.00005 0.00386 -0.00016 0.00370 -0.01626 D34 3.13660 0.00001 0.00082 -0.00033 0.00048 3.13707 D35 0.00816 0.00003 0.00022 -0.00115 -0.00093 0.00722 D36 -3.13420 -0.00002 -0.00129 -0.00109 -0.00239 -3.13658 D37 -3.03846 -0.00011 -0.01250 -0.00784 -0.02043 -3.05889 D38 -0.02178 0.00001 0.00238 0.00105 0.00344 -0.01835 D39 3.02649 0.00022 0.01337 0.00963 0.02294 3.04942 D40 -0.12974 0.00026 0.01633 0.00979 0.02607 -0.10366 D41 0.02642 -0.00004 -0.00402 -0.00051 -0.00453 0.02189 D42 -3.12980 -0.00000 -0.00106 -0.00035 -0.00140 -3.13120 D43 -0.01017 0.00002 0.00273 0.00007 0.00281 -0.00737 D44 -3.13414 -0.00003 -0.00085 -0.00013 -0.00098 -3.13511 D45 0.01142 0.00000 0.00082 0.00003 0.00085 0.01226 D46 -3.13943 0.00014 0.00593 -0.00037 0.00556 -3.13388 D47 -0.00668 -0.00001 -0.00298 -0.00053 -0.00351 -0.01020 D48 3.13658 0.00005 0.00377 -0.00083 0.00294 3.13952 D49 -3.14001 -0.00013 -0.00754 -0.00018 -0.00772 3.13546 D50 0.00326 -0.00008 -0.00079 -0.00048 -0.00127 0.00199 D51 0.11027 -0.00014 -0.02541 0.00077 -0.02464 0.08562 D52 -3.03971 -0.00001 -0.02079 0.00041 -0.02038 -3.06009 D53 -3.11903 -0.00012 -0.00740 0.00058 -0.00682 -3.12585 D54 0.02789 -0.00019 -0.01067 0.00050 -0.01017 0.01771 D55 0.01214 -0.00004 -0.00696 -0.00207 -0.00903 0.00311 D56 -3.12697 0.00001 0.00441 0.00006 0.00448 -3.12249 D57 -3.13448 0.00003 -0.00386 -0.00199 -0.00586 -3.14034 D58 0.00960 0.00008 0.00750 0.00014 0.00765 0.01724 D59 2.09037 0.00008 0.03709 0.00117 0.03825 2.12862 D60 -0.00833 0.00003 0.03656 0.00128 0.03784 0.02950 D61 -2.10705 0.00001 0.03565 0.00123 0.03688 -2.07017 D62 -1.05359 0.00003 0.02622 -0.00087 0.02536 -1.02824 D63 3.13089 -0.00002 0.02569 -0.00075 0.02494 -3.12736 D64 1.03217 -0.00004 0.02478 -0.00080 0.02399 1.05616 D65 -2.11577 -0.00002 0.01071 -0.00565 0.00505 -2.11072 D66 2.07381 0.00001 0.01106 -0.00557 0.00549 2.07930 D67 -0.02219 0.00003 0.01228 -0.00575 0.00653 -0.01566 D68 1.02817 0.00003 0.02145 -0.00364 0.01781 1.04597 D69 -1.06544 0.00006 0.02180 -0.00355 0.01824 -1.04719 D70 3.12175 0.00007 0.02302 -0.00373 0.01928 3.14103 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.090376 0.001800 NO RMS Displacement 0.019115 0.001200 NO Predicted change in Energy=-2.618718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.837271 -4.734570 0.623777 2 6 0 7.514619 -5.743220 1.538530 3 8 0 6.170073 -5.351897 -0.426460 4 6 0 4.495950 -0.838051 2.444551 5 6 0 4.779452 -2.221366 2.189965 6 6 0 4.187611 -3.467412 2.507462 7 7 0 4.874840 -4.444261 2.014308 8 7 0 5.933653 -3.882483 1.371884 9 6 0 5.895525 -2.550470 1.444752 10 7 0 6.798179 -1.701741 0.897191 11 6 0 6.538806 -0.451491 1.117992 12 7 0 5.469450 -0.029149 1.843943 13 1 0 7.565295 -4.077581 0.177869 14 1 0 8.189432 -6.358052 0.954297 15 1 0 8.078393 -5.237101 2.314144 16 1 0 6.779437 -6.382514 2.012630 17 1 0 5.440117 -5.847202 -0.073822 18 7 0 7.301732 0.587690 0.658470 19 1 0 3.296115 -3.654528 3.070076 20 1 0 5.361173 0.955944 1.956378 21 8 0 3.594676 -0.345115 3.060310 22 6 0 8.282641 0.287405 -0.115743 23 7 0 9.115996 1.184598 -0.622470 24 1 0 8.480912 -0.732529 -0.400234 25 6 0 8.993815 2.602824 -0.340265 26 6 0 10.192045 0.794240 -1.509468 27 1 0 9.911283 2.968491 0.108336 28 1 0 8.173296 2.764697 0.336540 29 1 0 8.816735 3.149108 -1.260740 30 1 0 11.149673 1.088889 -1.093950 31 1 0 10.076286 1.270205 -2.477367 32 1 0 10.191520 -0.277359 -1.649887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520838 0.000000 3 O 1.388973 2.412908 0.000000 4 C 4.896924 5.830431 5.605373 0.000000 5 C 3.606072 4.506546 4.310421 1.434834 0.000000 6 C 3.489220 4.145735 4.011152 2.648126 1.415524 7 N 2.422600 2.980285 2.908399 3.651495 2.231863 8 N 1.449911 2.447359 2.334334 3.533578 2.181913 9 C 2.516182 3.581049 3.380060 2.427095 1.381764 10 N 3.045379 4.154293 3.933219 2.905261 2.452862 11 C 4.321816 5.397356 5.151240 2.466262 2.716047 12 N 5.049824 6.076726 5.829001 1.400983 2.324144 13 H 1.077260 2.151353 1.983870 5.005326 3.905763 14 H 2.138522 1.083844 2.645117 6.806841 5.501546 15 H 2.156447 1.084239 3.341523 5.674729 4.471363 16 H 2.155917 1.083495 2.717104 6.011817 4.620231 17 H 1.917456 2.629459 0.950009 5.685530 4.325263 18 N 5.342601 6.395330 6.142998 3.618734 4.074085 19 H 4.437415 4.950156 4.833887 3.124649 2.242507 20 H 6.027988 7.049165 6.791252 2.050693 3.238559 21 O 5.976489 6.842609 6.622545 1.197680 2.383592 22 C 5.277899 6.300390 6.030027 4.707524 4.886978 23 N 6.463921 7.431621 7.172354 5.902758 6.189992 24 H 4.445951 5.458896 5.165194 4.897332 4.756740 25 C 7.708268 8.681839 8.441477 6.310753 6.887360 26 C 6.809772 7.693977 7.424566 7.123493 7.216360 27 H 8.309776 9.147861 9.138464 7.019508 7.589696 28 H 7.622760 8.617614 8.394890 5.562946 6.309848 29 H 8.343983 9.413018 8.942479 6.949518 7.553080 30 H 7.447151 8.174428 8.168579 7.778568 7.894403 31 H 7.494374 8.478072 7.957196 7.733704 7.876009 32 H 6.023891 6.870766 6.589366 7.036925 6.914774 6 7 8 9 10 6 C 0.000000 7 N 1.292176 0.000000 8 N 2.123790 1.359922 0.000000 9 C 2.210680 2.225452 1.334549 0.000000 10 N 3.539157 3.531091 2.393403 1.354602 0.000000 11 C 4.068724 4.417508 3.493190 2.219526 1.295821 12 N 3.728943 4.458228 3.909796 2.588041 2.336541 13 H 4.148260 3.278036 2.031254 2.593298 2.598174 14 H 5.175200 3.971491 3.375108 4.472162 4.860049 15 H 4.278709 3.313797 2.706058 3.569137 4.018143 16 H 3.931951 2.717411 2.715890 3.973455 4.811880 17 H 3.727627 2.578386 2.488728 3.658129 4.469010 18 N 5.436945 5.748794 4.728959 3.527564 2.356279 19 H 1.070660 2.056865 3.145222 3.258459 4.560621 20 H 4.609449 5.422370 4.907112 3.583607 3.201586 21 O 3.225825 4.419947 4.564489 3.573167 4.096577 22 C 6.144031 6.207970 5.011861 4.023307 2.680739 23 N 7.465028 7.524896 6.307145 5.347483 4.001575 24 H 5.862313 5.710580 4.421668 3.659659 2.335439 25 C 8.249660 8.495373 7.372601 6.272330 4.988125 26 C 8.387529 8.254185 6.950385 6.194723 4.851831 27 H 8.940753 9.162281 8.022091 6.954945 5.667872 28 H 7.709589 8.103320 7.090342 5.887901 4.706840 29 H 8.911031 9.160990 8.042770 6.952578 5.679962 30 H 9.066440 8.924715 7.615888 6.877209 5.539653 31 H 9.053730 8.937859 7.650383 6.889074 5.564719 32 H 7.969122 7.684822 6.344876 5.761891 4.475626 11 12 13 14 15 11 C 0.000000 12 N 1.359742 0.000000 13 H 3.884075 4.853676 0.000000 14 H 6.135048 6.945846 2.488561 0.000000 15 H 5.167511 5.843837 2.484236 1.765799 0.000000 16 H 6.002942 6.489204 3.049039 1.763165 1.757887 17 H 5.633936 6.126045 2.776922 2.979384 3.610416 18 N 1.368618 2.267839 4.697361 7.008485 6.105134 19 H 4.958339 4.401155 5.173948 5.977467 5.093736 20 H 2.017569 0.997384 5.775606 7.905552 6.772377 21 O 3.528713 2.257025 6.164867 7.855092 6.677724 22 C 2.260316 3.443053 4.433271 6.731699 6.038728 23 N 3.513959 4.566582 5.543983 7.761204 7.137125 24 H 2.481082 3.820992 3.515953 5.793636 5.274565 25 C 4.181199 4.911129 6.851053 9.089566 8.327563 26 C 4.669213 5.850320 5.786325 7.825336 7.447457 27 H 4.908084 5.632767 7.426683 9.521808 8.692343 28 H 3.691354 4.169967 6.871070 9.143655 8.243100 29 H 4.879718 5.562796 7.474004 9.781921 9.146226 30 H 5.340932 6.492007 6.415426 8.271352 7.814475 31 H 5.329598 6.448642 6.477204 8.574779 8.324374 32 H 4.586261 5.879319 4.967840 6.911219 6.691628 16 17 18 19 20 16 H 0.000000 17 H 2.536458 0.000000 18 N 7.119711 6.738673 0.000000 19 H 4.549025 4.391885 6.313258 0.000000 20 H 7.474464 7.100053 2.363460 5.173128 0.000000 21 O 6.905832 6.595559 4.514557 3.322868 2.455999 22 C 7.160825 6.761295 1.285208 7.110114 3.643570 23 N 8.346523 7.953573 2.299709 8.421583 4.560859 24 H 6.374893 5.959267 2.062595 6.889358 4.258795 25 C 9.548606 9.170752 2.814494 9.124070 4.602485 26 C 8.692345 8.291602 3.618913 9.397746 5.947736 27 H 10.043709 9.886403 3.574999 9.818184 5.307458 28 H 9.403382 9.044527 2.366985 8.512671 3.715305 29 H 10.281894 9.682145 3.541110 9.773571 5.205836 30 H 9.196285 9.041518 4.257796 10.075589 6.544380 31 H 9.465379 8.827717 4.242341 10.049769 6.479904 32 H 7.894888 7.488856 3.798380 9.012765 6.152921 21 22 23 24 25 21 O 0.000000 22 C 5.697754 0.000000 23 N 6.810864 1.325220 0.000000 24 H 6.000063 1.077271 2.031772 0.000000 25 C 7.028866 2.432558 1.451183 3.375091 0.000000 26 C 8.105941 2.417680 1.448111 2.547431 2.464501 27 H 7.719693 3.144982 2.085386 4.000269 1.084760 28 H 6.168761 2.520613 2.074873 3.587207 1.075881 29 H 7.625678 3.128197 2.087162 3.990032 1.084923 30 H 8.740264 3.133551 2.089807 3.304707 2.740030 31 H 8.676774 3.124153 2.090486 3.297067 2.741318 32 H 8.106102 2.513240 2.085582 2.166793 3.383054 26 27 28 29 30 26 C 0.000000 27 H 2.724607 0.000000 28 H 3.371320 1.764713 0.000000 29 H 2.738384 1.762109 1.764396 0.000000 30 H 1.084677 2.551863 3.703169 3.116877 0.000000 31 H 1.084791 3.097945 3.711193 2.568448 1.760363 32 H 1.080760 3.702083 4.156107 3.712431 1.758907 31 32 31 H 0.000000 32 H 1.758681 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290371 -2.061050 0.031149 2 6 0 3.056831 -2.644370 -1.145807 3 8 0 2.811955 -2.478502 1.248905 4 6 0 0.781920 2.597710 0.011473 5 6 0 1.701820 1.496576 0.005485 6 6 0 3.107451 1.331151 0.028835 7 7 0 3.425637 0.078948 0.007282 8 7 0 2.256035 -0.613289 -0.039913 9 6 0 1.204160 0.207905 -0.025073 10 7 0 -0.096121 -0.170996 -0.050605 11 6 0 -0.928750 0.821808 -0.035759 12 7 0 -0.536127 2.123417 -0.012027 13 1 0 1.262960 -2.384447 0.012980 14 1 0 3.057271 -3.725618 -1.070829 15 1 0 2.595673 -2.354537 -2.083306 16 1 0 4.081596 -2.292494 -1.146103 17 1 0 3.680094 -2.106571 1.351465 18 7 0 -2.290658 0.686934 -0.047162 19 1 0 3.864258 2.087753 0.062130 20 1 0 -1.257471 2.812165 -0.003985 21 8 0 1.001679 3.774846 0.033732 22 6 0 -2.754348 -0.509610 0.023768 23 7 0 -4.048322 -0.795118 0.005734 24 1 0 -2.099517 -1.361129 0.105159 25 6 0 -5.067664 0.232261 -0.100872 26 6 0 -4.518189 -2.160742 0.112154 27 1 0 -5.683824 0.049145 -0.974668 28 1 0 -4.597912 1.196260 -0.187818 29 1 0 -5.701719 0.216830 0.779353 30 1 0 -5.105592 -2.427052 -0.759947 31 1 0 -5.138676 -2.279940 0.993946 32 1 0 -3.680927 -2.840223 0.185238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841696 0.2572107 0.1855203 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8578922405 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000678 -0.000371 0.000211 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.268267514 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128164 0.000201229 0.000486801 2 6 -0.000051530 0.000001811 -0.000023267 3 8 -0.000176850 -0.000085429 -0.000112278 4 6 0.000015646 -0.000088747 0.000047963 5 6 0.000093192 -0.000102741 0.000003070 6 6 -0.000095880 0.000035854 -0.000004422 7 7 0.000174791 -0.000021101 0.000048210 8 7 -0.000173472 -0.000173013 -0.000417451 9 6 0.000119254 -0.000005479 0.000120800 10 7 0.000052010 0.000134193 -0.000038041 11 6 -0.000163027 -0.000078964 -0.000056801 12 7 0.000082810 0.000048798 -0.000059436 13 1 0.000043785 0.000000585 -0.000002518 14 1 0.000011457 0.000006967 0.000007439 15 1 0.000033153 -0.000012295 0.000001570 16 1 0.000012955 0.000009211 -0.000024469 17 1 0.000121037 0.000042180 -0.000011199 18 7 0.000070696 0.000049148 -0.000043032 19 1 0.000004510 -0.000022835 -0.000000630 20 1 -0.000000720 0.000000604 0.000000966 21 8 -0.000090061 0.000053245 0.000037924 22 6 0.000019237 -0.000009569 0.000069387 23 7 0.000046595 0.000108478 -0.000013338 24 1 -0.000002043 0.000013842 -0.000006561 25 6 0.000048103 -0.000050297 -0.000012568 26 6 0.000011756 -0.000034769 -0.000076007 27 1 -0.000023572 -0.000011596 0.000006786 28 1 -0.000014838 0.000008614 0.000031961 29 1 -0.000029242 -0.000006626 0.000009412 30 1 -0.000020351 -0.000000155 0.000019079 31 1 0.000008089 -0.000005176 -0.000002646 32 1 0.000000673 -0.000005968 0.000013296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486801 RMS 0.000093250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346324 RMS 0.000045275 Search for a local minimum. Step number 54 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 DE= -3.01D-05 DEPred=-2.62D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.5429D+00 3.5188D-01 Trust test= 1.15D+00 RLast= 1.17D-01 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 1 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00214 0.00267 0.00348 0.00635 Eigenvalues --- 0.00676 0.00889 0.01178 0.01225 0.01381 Eigenvalues --- 0.01548 0.01955 0.02123 0.02217 0.02637 Eigenvalues --- 0.03572 0.04428 0.05383 0.05506 0.05566 Eigenvalues --- 0.06312 0.06448 0.06519 0.07465 0.07474 Eigenvalues --- 0.07605 0.07620 0.08138 0.09214 0.09545 Eigenvalues --- 0.15541 0.15735 0.15857 0.15920 0.15989 Eigenvalues --- 0.16042 0.16137 0.16240 0.16330 0.16521 Eigenvalues --- 0.16735 0.17649 0.18089 0.20357 0.22291 Eigenvalues --- 0.23192 0.24004 0.24477 0.24663 0.25143 Eigenvalues --- 0.25382 0.25715 0.26558 0.27713 0.28134 Eigenvalues --- 0.29574 0.33365 0.33480 0.33649 0.33717 Eigenvalues --- 0.33828 0.33917 0.33993 0.34036 0.34086 Eigenvalues --- 0.34175 0.34296 0.34798 0.36075 0.36387 Eigenvalues --- 0.36992 0.37617 0.37778 0.39547 0.40732 Eigenvalues --- 0.44820 0.45492 0.46937 0.48257 0.48486 Eigenvalues --- 0.49095 0.50067 0.51538 0.53948 0.64734 Eigenvalues --- 0.66152 0.71511 0.72749 0.84987 1.08044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 RFO step: Lambda=-2.95648909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50983 -1.20866 0.60588 0.42436 -0.28357 RFO-DIIS coefs: -0.04785 Iteration 1 RMS(Cart)= 0.00367532 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 -0.00002 0.00010 -0.00012 -0.00002 2.87395 R2 2.62478 0.00014 -0.00009 0.00048 0.00038 2.62516 R3 2.73993 -0.00035 0.00010 -0.00098 -0.00088 2.73905 R4 2.03573 0.00003 -0.00031 0.00044 0.00014 2.03586 R5 2.04817 -0.00000 0.00017 -0.00019 -0.00002 2.04815 R6 2.04891 0.00001 -0.00008 0.00016 0.00008 2.04899 R7 2.04751 -0.00002 -0.00016 0.00010 -0.00006 2.04745 R8 1.79526 -0.00012 0.00004 -0.00038 -0.00034 1.79491 R9 2.71144 0.00004 -0.00011 0.00005 -0.00006 2.71138 R10 2.64747 0.00012 0.00009 0.00012 0.00021 2.64768 R11 2.26329 0.00011 -0.00005 0.00012 0.00007 2.26336 R12 2.67495 0.00002 -0.00010 0.00011 0.00000 2.67496 R13 2.61116 -0.00002 0.00026 -0.00008 0.00018 2.61133 R14 2.44186 0.00001 0.00010 -0.00003 0.00007 2.44193 R15 2.02325 -0.00000 -0.00002 0.00005 0.00003 2.02328 R16 2.56988 -0.00009 -0.00037 0.00009 -0.00027 2.56961 R17 2.52193 0.00002 -0.00006 -0.00009 -0.00015 2.52178 R18 2.55983 0.00011 0.00006 0.00013 0.00020 2.56002 R19 2.44875 -0.00004 -0.00004 -0.00007 -0.00011 2.44864 R20 2.56954 -0.00001 -0.00010 0.00008 -0.00002 2.56952 R21 2.58631 0.00011 0.00026 -0.00007 0.00019 2.58650 R22 1.88478 0.00000 -0.00003 0.00001 -0.00001 1.88477 R23 2.42869 0.00001 -0.00009 0.00008 -0.00001 2.42868 R24 2.50430 0.00003 0.00027 -0.00034 -0.00008 2.50423 R25 2.03575 -0.00001 -0.00004 0.00000 -0.00004 2.03571 R26 2.74234 -0.00005 0.00002 -0.00023 -0.00021 2.74212 R27 2.73653 0.00004 0.00002 0.00000 0.00002 2.73655 R28 2.04990 -0.00002 0.00000 -0.00006 -0.00006 2.04984 R29 2.03312 0.00003 0.00001 0.00007 0.00008 2.03320 R30 2.05021 -0.00001 0.00003 -0.00001 0.00002 2.05023 R31 2.04974 -0.00001 0.00002 -0.00006 -0.00004 2.04970 R32 2.04996 -0.00000 0.00001 0.00003 0.00004 2.05000 R33 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 A1 1.95408 -0.00003 -0.00087 0.00079 -0.00008 1.95400 A2 1.93584 0.00007 0.00077 -0.00037 0.00040 1.93624 A3 1.93099 -0.00002 0.00024 -0.00046 -0.00022 1.93077 A4 1.93046 -0.00003 0.00034 -0.00052 -0.00018 1.93028 A5 1.85741 0.00001 -0.00010 0.00022 0.00011 1.85752 A6 1.85079 -0.00001 -0.00038 0.00033 -0.00005 1.85074 A7 1.90636 -0.00000 0.00041 -0.00055 -0.00013 1.90623 A8 1.93079 0.00003 -0.00030 0.00061 0.00031 1.93110 A9 1.93083 -0.00001 0.00008 -0.00014 -0.00006 1.93077 A10 1.90357 -0.00002 -0.00007 -0.00022 -0.00029 1.90328 A11 1.90035 0.00000 -0.00023 0.00023 -0.00001 1.90034 A12 1.89149 0.00000 0.00010 0.00008 0.00017 1.89166 A13 1.89667 -0.00006 0.00028 -0.00062 -0.00034 1.89634 A14 1.92121 -0.00000 -0.00006 0.00017 0.00011 1.92133 A15 2.26102 0.00001 0.00019 -0.00022 -0.00003 2.26099 A16 2.10096 -0.00001 -0.00013 0.00004 -0.00009 2.10087 A17 2.38365 -0.00003 0.00015 -0.00043 -0.00028 2.38338 A18 2.07706 -0.00002 0.00019 -0.00032 -0.00013 2.07693 A19 1.82246 0.00005 -0.00035 0.00075 0.00040 1.82287 A20 1.93638 -0.00004 0.00041 -0.00087 -0.00046 1.93592 A21 2.23935 0.00004 -0.00019 0.00047 0.00028 2.23963 A22 2.10746 -0.00001 -0.00021 0.00039 0.00018 2.10764 A23 1.85676 -0.00001 -0.00034 0.00058 0.00024 1.85700 A24 2.07854 -0.00005 0.00043 -0.00014 0.00029 2.07882 A25 2.25563 -0.00002 -0.00012 0.00037 0.00025 2.25588 A26 1.94365 0.00007 0.00031 -0.00006 0.00025 1.94390 A27 1.86528 -0.00008 -0.00002 -0.00037 -0.00039 1.86489 A28 2.22308 0.00001 -0.00029 0.00030 0.00001 2.22309 A29 2.19476 0.00007 0.00031 0.00008 0.00039 2.19515 A30 1.98478 0.00001 0.00009 -0.00006 0.00003 1.98482 A31 2.15085 -0.00000 0.00010 -0.00008 0.00002 2.15087 A32 2.16978 -0.00004 -0.00014 -0.00010 -0.00024 2.16954 A33 1.96255 0.00004 0.00004 0.00018 0.00022 1.96277 A34 2.20933 0.00000 -0.00004 -0.00001 -0.00005 2.20928 A35 2.03365 -0.00000 -0.00007 -0.00003 -0.00009 2.03356 A36 2.04018 0.00000 0.00009 0.00004 0.00014 2.04032 A37 2.03791 0.00002 0.00039 -0.00049 -0.00010 2.03781 A38 2.15569 0.00001 -0.00011 0.00004 -0.00008 2.15561 A39 2.11855 -0.00000 0.00032 -0.00021 0.00011 2.11866 A40 2.00894 -0.00001 -0.00021 0.00017 -0.00003 2.00891 A41 2.13452 -0.00006 0.00000 -0.00034 -0.00033 2.13419 A42 2.11646 -0.00003 -0.00006 0.00008 0.00002 2.11648 A43 2.03210 0.00009 0.00001 0.00027 0.00029 2.03239 A44 1.91628 -0.00000 -0.00020 0.00022 0.00002 1.91630 A45 1.91090 -0.00000 0.00018 -0.00028 -0.00010 1.91079 A46 1.91861 0.00000 0.00021 -0.00008 0.00013 1.91874 A47 1.91151 -0.00001 -0.00001 -0.00008 -0.00009 1.91142 A48 1.89566 0.00002 -0.00007 0.00021 0.00014 1.89580 A49 1.91079 -0.00001 -0.00012 0.00002 -0.00010 1.91069 A50 1.92641 -0.00004 0.00010 -0.00045 -0.00034 1.92606 A51 1.92725 0.00003 -0.00007 0.00045 0.00038 1.92763 A52 1.92463 -0.00001 0.00014 -0.00022 -0.00008 1.92456 A53 1.89318 0.00001 -0.00004 0.00008 0.00004 1.89321 A54 1.89605 0.00001 -0.00003 -0.00000 -0.00003 1.89601 A55 1.89554 0.00000 -0.00011 0.00015 0.00004 1.89558 D1 0.98551 -0.00000 -0.00042 0.00013 -0.00029 0.98522 D2 3.08097 -0.00001 -0.00043 -0.00011 -0.00054 3.08043 D3 -1.10600 0.00000 -0.00045 0.00029 -0.00016 -1.10615 D4 -3.13205 -0.00000 -0.00005 -0.00024 -0.00028 -3.13233 D5 -1.03659 -0.00001 -0.00005 -0.00048 -0.00053 -1.03712 D6 1.05963 0.00000 -0.00007 -0.00008 -0.00015 1.05948 D7 -1.08319 0.00001 0.00012 -0.00035 -0.00023 -1.08342 D8 1.01227 0.00000 0.00011 -0.00059 -0.00048 1.01179 D9 3.10849 0.00002 0.00009 -0.00019 -0.00010 3.10839 D10 1.16535 0.00001 -0.00184 -0.00122 -0.00306 1.16230 D11 -1.00327 -0.00005 -0.00245 -0.00093 -0.00339 -1.00666 D12 -3.00599 -0.00003 -0.00211 -0.00118 -0.00330 -3.00929 D13 -1.07974 0.00005 0.00068 0.00023 0.00091 -1.07883 D14 2.18344 -0.00003 -0.00671 -0.00166 -0.00837 2.17508 D15 1.09929 0.00005 0.00035 0.00062 0.00097 1.10025 D16 -1.92071 -0.00003 -0.00704 -0.00128 -0.00831 -1.92902 D17 3.10616 0.00005 0.00019 0.00080 0.00098 3.10714 D18 0.08616 -0.00003 -0.00720 -0.00110 -0.00829 0.07787 D19 -3.13257 0.00001 -0.00042 0.00067 0.00025 -3.13232 D20 0.00359 0.00001 -0.00013 0.00047 0.00034 0.00393 D21 0.00775 0.00000 -0.00023 -0.00009 -0.00033 0.00743 D22 -3.13928 -0.00001 0.00006 -0.00029 -0.00023 -3.13951 D23 0.00129 -0.00000 0.00049 -0.00120 -0.00071 0.00058 D24 3.13478 0.00001 0.00006 -0.00019 -0.00013 3.13465 D25 -3.13917 0.00001 0.00032 -0.00052 -0.00020 -3.13936 D26 -0.00567 0.00002 -0.00010 0.00049 0.00038 -0.00529 D27 -3.14092 0.00001 0.00041 -0.00047 -0.00007 -3.14099 D28 0.00310 -0.00001 0.00062 -0.00099 -0.00037 0.00273 D29 0.00558 0.00002 0.00014 -0.00030 -0.00016 0.00543 D30 -3.13358 -0.00000 0.00036 -0.00081 -0.00045 -3.13404 D31 3.12919 0.00001 0.00017 0.00101 0.00118 3.13036 D32 -0.00066 -0.00000 -0.00028 0.00022 -0.00006 -0.00072 D33 -0.01626 0.00000 0.00038 0.00086 0.00124 -0.01502 D34 3.13707 -0.00001 -0.00008 0.00008 0.00001 3.13708 D35 0.00722 -0.00003 -0.00059 -0.00038 -0.00097 0.00625 D36 -3.13658 -0.00001 -0.00079 0.00009 -0.00070 -3.13728 D37 -3.05889 -0.00003 -0.00527 -0.00064 -0.00588 -3.06478 D38 -0.01835 0.00003 0.00085 0.00097 0.00182 -0.01652 D39 3.04942 0.00005 0.00615 0.00060 0.00677 3.05620 D40 -0.10366 0.00006 0.00659 0.00137 0.00798 -0.09569 D41 0.02189 -0.00002 -0.00076 -0.00117 -0.00193 0.01996 D42 -3.13120 -0.00001 -0.00031 -0.00040 -0.00072 -3.13192 D43 -0.00737 -0.00001 0.00035 -0.00029 0.00005 -0.00731 D44 -3.13511 -0.00002 -0.00019 -0.00121 -0.00140 -3.13651 D45 0.01226 0.00001 0.00002 -0.00040 -0.00039 0.01188 D46 -3.13388 -0.00006 0.00036 -0.00099 -0.00063 -3.13450 D47 -0.01020 -0.00001 -0.00046 0.00126 0.00079 -0.00940 D48 3.13952 -0.00002 -0.00004 0.00025 0.00021 3.13973 D49 3.13546 0.00005 -0.00077 0.00178 0.00101 3.13647 D50 0.00199 0.00004 -0.00035 0.00078 0.00043 0.00242 D51 0.08562 0.00002 -0.00199 0.00088 -0.00111 0.08451 D52 -3.06009 -0.00003 -0.00168 0.00035 -0.00133 -3.06141 D53 -3.12585 0.00001 -0.00051 0.00062 0.00011 -3.12574 D54 0.01771 0.00003 -0.00080 0.00104 0.00024 0.01795 D55 0.00311 0.00004 -0.00164 0.00342 0.00178 0.00489 D56 -3.12249 0.00004 0.00014 0.00304 0.00318 -3.11931 D57 -3.14034 0.00001 -0.00136 0.00302 0.00166 -3.13868 D58 0.01724 0.00001 0.00042 0.00264 0.00306 0.02030 D59 2.12862 -0.00001 0.00450 -0.00044 0.00406 2.13268 D60 0.02950 0.00001 0.00452 -0.00029 0.00423 0.03373 D61 -2.07017 0.00002 0.00443 -0.00009 0.00434 -2.06583 D62 -1.02824 -0.00000 0.00281 -0.00008 0.00273 -1.02551 D63 -3.12736 0.00001 0.00283 0.00006 0.00289 -3.12446 D64 1.05616 0.00002 0.00274 0.00026 0.00300 1.05916 D65 -2.11072 0.00001 -0.00102 -0.00003 -0.00105 -2.11177 D66 2.07930 0.00000 -0.00099 -0.00013 -0.00112 2.07819 D67 -0.01566 -0.00001 -0.00090 -0.00047 -0.00136 -0.01702 D68 1.04597 0.00001 0.00065 -0.00038 0.00028 1.04625 D69 -1.04719 0.00000 0.00069 -0.00048 0.00021 -1.04699 D70 3.14103 -0.00001 0.00078 -0.00081 -0.00004 3.14099 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014538 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-1.303523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.836232 -4.734638 0.622612 2 6 0 7.515175 -5.738927 1.540958 3 8 0 6.171281 -5.356880 -0.426418 4 6 0 4.496425 -0.838532 2.445178 5 6 0 4.778820 -2.221717 2.188834 6 6 0 4.186315 -3.467562 2.505885 7 7 0 4.872542 -4.444166 2.010762 8 7 0 5.930166 -3.882403 1.366673 9 6 0 5.894041 -2.550555 1.442057 10 7 0 6.796600 -1.701599 0.894437 11 6 0 6.538134 -0.451511 1.116878 12 7 0 5.469553 -0.029369 1.844061 13 1 0 7.563315 -4.077401 0.175359 14 1 0 8.191643 -6.354054 0.958975 15 1 0 8.077677 -5.229424 2.315337 16 1 0 6.781057 -6.378352 2.016461 17 1 0 5.444062 -5.854841 -0.072356 18 7 0 7.301762 0.587615 0.658095 19 1 0 3.295495 -3.654762 3.069567 20 1 0 5.361733 0.955636 1.957636 21 8 0 3.595927 -0.345716 3.062234 22 6 0 8.282784 0.287126 -0.115886 23 7 0 9.116799 1.184116 -0.621782 24 1 0 8.480569 -0.732719 -0.400964 25 6 0 8.996206 2.601820 -0.336864 26 6 0 10.190616 0.794161 -1.511673 27 1 0 9.915823 2.966665 0.107920 28 1 0 8.178989 2.762674 0.344233 29 1 0 8.814570 3.149632 -1.255555 30 1 0 11.149221 1.087163 -1.097297 31 1 0 10.073710 1.271742 -2.478663 32 1 0 10.188759 -0.277223 -1.653694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520828 0.000000 3 O 1.389175 2.413001 0.000000 4 C 4.896538 5.826176 5.609516 0.000000 5 C 3.605658 4.503126 4.313669 1.434802 0.000000 6 C 3.489163 4.143850 4.013479 2.647952 1.415526 7 N 2.422274 2.980038 2.908542 3.651133 2.231540 8 N 1.449444 2.447307 2.333966 3.533261 2.181610 9 C 2.515836 3.578208 3.382828 2.427056 1.381857 10 N 3.045454 4.151429 3.936593 2.905251 2.453044 11 C 4.321844 5.393628 5.155482 2.466322 2.716230 12 N 5.049684 6.072520 5.833513 1.401094 2.324300 13 H 1.077333 2.151243 1.984178 5.004814 3.905260 14 H 2.138408 1.083834 2.644907 6.803265 5.498739 15 H 2.156691 1.084281 3.341827 5.667641 4.465956 16 H 2.155842 1.083465 2.717147 6.007740 4.616955 17 H 1.917283 2.627875 0.949827 5.692043 4.330718 18 N 5.342692 6.391410 6.147453 3.619044 4.074401 19 H 4.437402 4.948342 4.836245 3.124619 2.242668 20 H 6.027907 7.044722 6.796098 2.050731 3.238644 21 O 5.976117 6.838239 6.626833 1.197716 2.383578 22 C 5.277879 6.296639 6.034043 4.707724 4.887104 23 N 6.463835 7.427730 7.176272 5.902983 6.190099 24 H 4.445999 5.455746 5.168784 4.897461 4.756797 25 C 7.707769 8.676850 8.445657 6.310611 6.887090 26 C 6.809896 7.691409 7.427526 7.123634 7.216426 27 H 8.310166 9.143524 9.142675 7.022263 7.591990 28 H 7.621691 8.611040 8.399521 5.562727 6.309346 29 H 8.342844 9.408262 8.946239 6.946024 7.549999 30 H 7.446699 8.170812 8.170413 7.779275 7.894894 31 H 7.495050 8.476611 7.961111 7.733277 7.875636 32 H 6.024081 6.869065 6.591604 7.036937 6.914732 6 7 8 9 10 6 C 0.000000 7 N 1.292212 0.000000 8 N 2.123891 1.359777 0.000000 9 C 2.211099 2.225454 1.334469 0.000000 10 N 3.539630 3.531268 2.393663 1.354706 0.000000 11 C 4.069024 4.417524 3.493285 2.219591 1.295764 12 N 3.729059 4.458098 3.909723 2.588083 2.336492 13 H 4.148178 3.277724 2.030870 2.592732 2.597953 14 H 5.173725 3.971191 3.374842 4.469782 4.857536 15 H 4.275882 3.313953 2.706702 3.564719 4.013186 16 H 3.930003 2.717266 2.715879 3.970991 4.809490 17 H 3.732072 2.579927 2.489501 3.662545 4.473642 18 N 5.437352 5.748881 4.729104 3.527660 2.356172 19 H 1.070673 2.057014 3.145339 3.258911 4.561115 20 H 4.609432 5.422176 4.907033 3.583650 3.201583 21 O 3.225524 4.419574 4.564181 3.573180 4.096593 22 C 6.144300 6.207858 5.011763 4.023147 2.680395 23 N 7.465258 7.524730 6.306996 5.347277 4.001199 24 H 5.862572 5.710439 4.421494 3.659424 2.335068 25 C 8.249465 8.494814 7.372095 6.271758 4.987362 26 C 8.387770 8.254061 6.950292 6.194530 4.851549 27 H 8.942973 9.163836 8.023693 6.956606 5.669289 28 H 7.709087 8.102373 7.089403 5.886986 4.705683 29 H 8.908222 9.158284 8.040235 6.949729 5.677068 30 H 9.067000 8.924814 7.616185 6.877370 5.539810 31 H 9.053625 8.937487 7.649887 6.888514 5.563992 32 H 7.969297 7.684647 6.344726 5.761624 4.475328 11 12 13 14 15 11 C 0.000000 12 N 1.359731 0.000000 13 H 3.883881 4.853346 0.000000 14 H 6.131806 6.942248 2.488373 0.000000 15 H 5.160905 5.836522 2.484196 1.765644 0.000000 16 H 5.999642 6.485318 3.048927 1.763128 1.758006 17 H 5.639792 6.132653 2.777029 2.976922 3.609453 18 N 1.368719 2.268078 4.697214 7.004941 6.098068 19 H 4.958682 4.401348 5.173910 5.976039 5.090942 20 H 2.017637 0.997376 5.775373 7.901727 6.764560 21 O 3.528766 2.257098 6.164389 7.851397 6.670423 22 C 2.260330 3.443230 4.433007 6.728217 6.032017 23 N 3.513933 4.566764 5.543673 7.757495 7.130213 24 H 2.481123 3.821133 3.515736 5.790710 5.268867 25 C 4.180707 4.910894 6.850368 9.084834 8.319029 26 C 4.669218 5.850435 5.786268 7.822850 7.442720 27 H 4.910265 5.635577 7.426823 9.516980 8.684891 28 H 3.690578 4.169656 6.869803 9.137440 8.232201 29 H 4.876354 5.559030 7.472828 9.778151 9.137990 30 H 5.341554 6.492832 6.414911 8.267238 7.808950 31 H 5.328959 6.448031 6.477595 8.573931 8.320561 32 H 4.586230 5.879340 4.967871 6.909586 6.688360 16 17 18 19 20 16 H 0.000000 17 H 2.534714 0.000000 18 N 7.116248 6.744617 0.000000 19 H 4.547100 4.396405 6.313726 0.000000 20 H 7.470296 7.107057 2.363886 5.173152 0.000000 21 O 6.901550 6.602403 4.514887 3.322664 2.455958 22 C 7.157561 6.766387 1.285202 7.110460 3.644027 23 N 8.343077 7.958504 2.299621 8.421899 4.561372 24 H 6.372240 5.963598 2.062638 6.889696 4.259187 25 C 9.544030 9.176209 2.813913 9.123963 4.602612 26 C 8.690095 8.295218 3.618844 9.398051 5.948133 27 H 10.039852 9.891821 3.577134 9.820559 5.310877 28 H 9.397282 9.050687 2.366203 8.512311 3.715559 29 H 10.277341 9.687147 3.537595 9.770703 5.201951 30 H 9.192945 9.043824 4.258390 10.076190 6.545603 31 H 9.464229 8.832448 4.241577 10.049751 6.479459 32 H 7.893430 7.491502 3.798298 9.012993 6.153196 21 22 23 24 25 21 O 0.000000 22 C 5.698032 0.000000 23 N 6.811196 1.325181 0.000000 24 H 6.000270 1.077252 2.031701 0.000000 25 C 7.028859 2.432203 1.451070 3.374780 0.000000 26 C 8.106162 2.417670 1.448121 2.547410 2.464634 27 H 7.722754 3.145923 2.085278 4.000545 1.084730 28 H 6.168798 2.520084 2.074733 3.586648 1.075924 29 H 7.622007 3.126593 2.087166 3.989302 1.084935 30 H 8.741115 3.133638 2.089558 3.304323 2.740058 31 H 8.676369 3.124036 2.090781 3.297392 2.741792 32 H 8.106177 2.513182 2.085535 2.166730 3.383063 26 27 28 29 30 26 C 0.000000 27 H 2.723667 0.000000 28 H 3.371361 1.764667 0.000000 29 H 2.739953 1.762186 1.764376 0.000000 30 H 1.084656 2.550754 3.702381 3.119202 0.000000 31 H 1.084814 3.096466 3.712356 2.570583 1.760388 32 H 1.080758 3.701431 4.155944 3.713522 1.758868 31 32 31 H 0.000000 32 H 1.758722 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290246 -2.060951 0.030497 2 6 0 3.052957 -2.640696 -1.150641 3 8 0 2.815501 -2.482644 1.245441 4 6 0 0.782311 2.597571 0.010845 5 6 0 1.702030 1.496320 0.006181 6 6 0 3.107684 1.331106 0.029731 7 7 0 3.425462 0.078737 0.009768 8 7 0 2.255888 -0.613407 -0.035254 9 6 0 1.203986 0.207665 -0.022936 10 7 0 -0.096493 -0.170952 -0.048058 11 6 0 -0.928858 0.822015 -0.034400 12 7 0 -0.535967 2.123549 -0.011747 13 1 0 1.262661 -2.384137 0.014204 14 1 0 3.053429 -3.722153 -1.078895 15 1 0 2.588981 -2.348273 -2.085991 16 1 0 4.077753 -2.289009 -1.152914 17 1 0 3.684965 -2.113472 1.345021 18 7 0 -2.290861 0.687121 -0.046394 19 1 0 3.864620 2.087652 0.061799 20 1 0 -1.257064 2.812552 -0.004383 21 8 0 1.002279 3.774724 0.031984 22 6 0 -2.754448 -0.509492 0.023957 23 7 0 -4.048363 -0.795033 0.005191 24 1 0 -2.099669 -1.361008 0.105545 25 6 0 -5.067202 0.232435 -0.103808 26 6 0 -4.518401 -2.160348 0.114891 27 1 0 -5.685187 0.045978 -0.975569 28 1 0 -4.596909 1.195732 -0.195978 29 1 0 -5.699445 0.221465 0.777799 30 1 0 -5.105596 -2.428403 -0.756791 31 1 0 -5.139088 -2.277721 0.996816 32 1 0 -3.681171 -2.839698 0.189499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841491 0.2572104 0.1855218 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8633067302 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000183 -0.000085 0.000040 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268269514 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032233 0.000087484 0.000140087 2 6 -0.000003276 -0.000027331 -0.000040732 3 8 0.000103185 0.000038074 -0.000027359 4 6 -0.000063140 -0.000000898 -0.000027448 5 6 0.000106472 0.000029573 0.000061696 6 6 0.000094803 0.000070945 -0.000096514 7 7 0.000057951 -0.000128134 0.000007036 8 7 -0.000110632 -0.000034603 -0.000052509 9 6 -0.000125743 0.000034193 0.000028625 10 7 0.000013219 -0.000042933 0.000031852 11 6 -0.000075100 -0.000002657 -0.000024059 12 7 0.000069063 0.000008600 -0.000023248 13 1 -0.000005424 -0.000041201 -0.000018966 14 1 0.000015241 -0.000009014 0.000001384 15 1 -0.000016790 -0.000000512 -0.000010702 16 1 0.000006477 -0.000003105 0.000005215 17 1 -0.000070451 -0.000043466 0.000027178 18 7 -0.000000112 -0.000016011 0.000033424 19 1 0.000022038 -0.000015862 -0.000016197 20 1 0.000012383 0.000010152 0.000002233 21 8 -0.000017181 0.000029434 0.000031774 22 6 -0.000037828 -0.000026863 0.000002434 23 7 0.000065787 0.000079331 -0.000013933 24 1 -0.000032250 0.000002479 -0.000028073 25 6 -0.000021336 0.000034741 -0.000038603 26 6 0.000070025 -0.000035494 0.000018819 27 1 0.000004699 -0.000022719 -0.000009727 28 1 0.000007644 0.000012586 0.000001817 29 1 -0.000018509 0.000019565 0.000018536 30 1 0.000011121 -0.000000027 -0.000013071 31 1 -0.000028592 -0.000000213 0.000025973 32 1 -0.000001511 -0.000006115 0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140087 RMS 0.000045603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114213 RMS 0.000031294 Search for a local minimum. Step number 55 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 DE= -2.00D-06 DEPred=-1.30D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.5429D+00 6.8398D-02 Trust test= 1.53D+00 RLast= 2.28D-02 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 1 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.00213 0.00259 0.00352 0.00577 Eigenvalues --- 0.00686 0.00836 0.00997 0.01209 0.01381 Eigenvalues --- 0.01650 0.01942 0.02129 0.02207 0.02647 Eigenvalues --- 0.03574 0.04511 0.05394 0.05507 0.05570 Eigenvalues --- 0.06304 0.06420 0.06566 0.07465 0.07474 Eigenvalues --- 0.07617 0.07652 0.08133 0.09150 0.09447 Eigenvalues --- 0.15562 0.15733 0.15860 0.15916 0.16010 Eigenvalues --- 0.16053 0.16133 0.16224 0.16328 0.16522 Eigenvalues --- 0.16789 0.17587 0.18293 0.20368 0.22438 Eigenvalues --- 0.23151 0.24013 0.24461 0.24712 0.25143 Eigenvalues --- 0.25312 0.26258 0.26609 0.27824 0.28315 Eigenvalues --- 0.29611 0.33376 0.33482 0.33649 0.33783 Eigenvalues --- 0.33831 0.33935 0.33994 0.34053 0.34088 Eigenvalues --- 0.34171 0.34297 0.34777 0.35991 0.36228 Eigenvalues --- 0.36971 0.37559 0.37827 0.39456 0.40740 Eigenvalues --- 0.44494 0.45312 0.47515 0.48314 0.48574 Eigenvalues --- 0.49372 0.49947 0.51452 0.53223 0.64049 Eigenvalues --- 0.67058 0.71269 0.73637 0.85013 1.07528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 RFO step: Lambda=-1.02022921D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90435 0.38767 -0.68713 0.27600 0.46991 RFO-DIIS coefs: -0.32605 -0.02475 Iteration 1 RMS(Cart)= 0.00125872 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87395 0.00000 -0.00008 0.00013 0.00004 2.87399 R2 2.62516 -0.00001 -0.00000 0.00010 0.00010 2.62526 R3 2.73905 -0.00004 -0.00006 -0.00020 -0.00027 2.73878 R4 2.03586 -0.00002 -0.00025 0.00023 -0.00003 2.03584 R5 2.04815 0.00001 0.00008 -0.00005 0.00002 2.04817 R6 2.04899 -0.00002 -0.00003 0.00001 -0.00002 2.04898 R7 2.04745 -0.00000 -0.00008 0.00006 -0.00001 2.04744 R8 1.79491 0.00009 0.00017 -0.00009 0.00008 1.79499 R9 2.71138 0.00005 0.00001 0.00003 0.00003 2.71142 R10 2.64768 0.00004 0.00003 0.00003 0.00006 2.64775 R11 2.26336 0.00004 -0.00002 -0.00003 -0.00004 2.26331 R12 2.67496 -0.00000 -0.00009 0.00006 -0.00003 2.67492 R13 2.61133 -0.00010 0.00006 -0.00012 -0.00006 2.61127 R14 2.44193 0.00003 0.00005 0.00001 0.00006 2.44199 R15 2.02328 -0.00002 -0.00000 -0.00004 -0.00005 2.02323 R16 2.56961 -0.00009 -0.00021 0.00000 -0.00021 2.56940 R17 2.52178 0.00007 -0.00004 0.00009 0.00005 2.52183 R18 2.56002 0.00000 0.00004 -0.00005 -0.00001 2.56001 R19 2.44864 0.00004 -0.00003 0.00002 -0.00000 2.44863 R20 2.56952 -0.00004 -0.00007 -0.00001 -0.00008 2.56944 R21 2.58650 0.00004 0.00013 -0.00006 0.00007 2.58657 R22 1.88477 0.00001 -0.00001 0.00001 0.00000 1.88477 R23 2.42868 0.00002 -0.00004 0.00003 -0.00002 2.42867 R24 2.50423 0.00011 0.00018 -0.00006 0.00012 2.50435 R25 2.03571 -0.00000 -0.00003 0.00005 0.00002 2.03573 R26 2.74212 0.00004 -0.00000 0.00005 0.00005 2.74217 R27 2.73655 0.00003 0.00005 -0.00001 0.00004 2.73659 R28 2.04984 -0.00001 0.00000 -0.00001 -0.00001 2.04984 R29 2.03320 -0.00000 -0.00000 -0.00001 -0.00001 2.03319 R30 2.05023 -0.00000 -0.00000 0.00000 0.00000 2.05023 R31 2.04970 0.00000 0.00001 -0.00001 -0.00000 2.04970 R32 2.05000 -0.00002 -0.00001 -0.00001 -0.00002 2.04998 R33 2.04234 0.00001 -0.00000 0.00000 -0.00000 2.04234 A1 1.95400 -0.00004 -0.00033 0.00003 -0.00030 1.95370 A2 1.93624 0.00004 0.00010 0.00026 0.00036 1.93660 A3 1.93077 -0.00000 0.00025 -0.00031 -0.00006 1.93071 A4 1.93028 0.00001 0.00033 -0.00025 0.00008 1.93036 A5 1.85752 -0.00001 -0.00017 -0.00004 -0.00021 1.85731 A6 1.85074 0.00000 -0.00017 0.00030 0.00013 1.85087 A7 1.90623 0.00002 0.00006 -0.00001 0.00005 1.90628 A8 1.93110 -0.00002 -0.00005 0.00005 0.00001 1.93110 A9 1.93077 0.00001 0.00008 -0.00006 0.00002 1.93078 A10 1.90328 -0.00000 -0.00004 0.00001 -0.00003 1.90325 A11 1.90034 -0.00001 -0.00007 0.00006 -0.00000 1.90034 A12 1.89166 -0.00000 0.00001 -0.00005 -0.00004 1.89162 A13 1.89634 0.00001 0.00043 -0.00040 0.00004 1.89638 A14 1.92133 -0.00003 -0.00009 -0.00000 -0.00009 1.92123 A15 2.26099 0.00003 0.00013 -0.00003 0.00010 2.26108 A16 2.10087 -0.00000 -0.00004 0.00004 -0.00001 2.10087 A17 2.38338 0.00004 0.00004 0.00006 0.00010 2.38348 A18 2.07693 0.00004 0.00013 -0.00003 0.00010 2.07703 A19 1.82287 -0.00008 -0.00018 -0.00003 -0.00021 1.82266 A20 1.93592 0.00011 0.00015 0.00012 0.00027 1.93619 A21 2.23963 -0.00003 -0.00005 -0.00000 -0.00006 2.23957 A22 2.10764 -0.00008 -0.00010 -0.00012 -0.00021 2.10743 A23 1.85700 -0.00010 -0.00009 -0.00016 -0.00024 1.85675 A24 2.07882 -0.00004 0.00024 -0.00027 -0.00004 2.07879 A25 2.25588 0.00000 -0.00004 0.00017 0.00013 2.25601 A26 1.94390 0.00004 0.00005 0.00010 0.00015 1.94404 A27 1.86489 0.00003 0.00007 -0.00002 0.00004 1.86494 A28 2.22309 -0.00001 -0.00013 0.00008 -0.00005 2.22304 A29 2.19515 -0.00002 0.00006 -0.00006 0.00001 2.19516 A30 1.98482 0.00000 0.00001 -0.00003 -0.00002 1.98480 A31 2.15087 0.00000 0.00007 -0.00001 0.00006 2.15093 A32 2.16954 0.00005 -0.00011 0.00009 -0.00001 2.16953 A33 1.96277 -0.00005 0.00003 -0.00008 -0.00005 1.96272 A34 2.20928 -0.00000 0.00001 -0.00001 -0.00000 2.20928 A35 2.03356 0.00001 -0.00004 0.00000 -0.00003 2.03353 A36 2.04032 -0.00001 0.00002 0.00001 0.00004 2.04036 A37 2.03781 0.00007 0.00017 -0.00004 0.00013 2.03794 A38 2.15561 0.00005 -0.00001 0.00008 0.00007 2.15569 A39 2.11866 -0.00003 0.00013 -0.00009 0.00004 2.11870 A40 2.00891 -0.00002 -0.00012 0.00001 -0.00011 2.00880 A41 2.13419 0.00004 0.00002 0.00004 0.00006 2.13425 A42 2.11648 -0.00006 -0.00011 -0.00003 -0.00013 2.11635 A43 2.03239 0.00002 0.00006 -0.00000 0.00007 2.03246 A44 1.91630 -0.00004 -0.00010 -0.00004 -0.00014 1.91616 A45 1.91079 0.00002 0.00005 0.00004 0.00009 1.91088 A46 1.91874 0.00004 0.00010 0.00005 0.00015 1.91889 A47 1.91142 0.00000 -0.00003 0.00001 -0.00001 1.91141 A48 1.89580 0.00000 0.00002 -0.00003 -0.00000 1.89580 A49 1.91069 -0.00002 -0.00005 -0.00004 -0.00009 1.91060 A50 1.92606 0.00003 0.00008 -0.00000 0.00008 1.92615 A51 1.92763 -0.00005 -0.00008 -0.00006 -0.00014 1.92749 A52 1.92456 -0.00000 0.00004 -0.00005 -0.00001 1.92455 A53 1.89321 0.00001 -0.00000 0.00004 0.00003 1.89325 A54 1.89601 -0.00000 -0.00002 0.00003 0.00001 1.89602 A55 1.89558 0.00002 -0.00002 0.00005 0.00003 1.89561 D1 0.98522 -0.00001 0.00061 -0.00009 0.00053 0.98575 D2 3.08043 -0.00001 0.00057 -0.00005 0.00053 3.08096 D3 -1.10615 -0.00002 0.00061 -0.00012 0.00049 -1.10566 D4 -3.13233 0.00000 0.00087 -0.00019 0.00068 -3.13165 D5 -1.03712 0.00000 0.00083 -0.00015 0.00068 -1.03644 D6 1.05948 -0.00001 0.00086 -0.00022 0.00064 1.06012 D7 -1.08342 0.00003 0.00088 0.00015 0.00103 -1.08240 D8 1.01179 0.00002 0.00084 0.00019 0.00102 1.01281 D9 3.10839 0.00002 0.00087 0.00012 0.00099 3.10938 D10 1.16230 0.00002 -0.00077 0.00070 -0.00007 1.16223 D11 -1.00666 -0.00001 -0.00090 0.00051 -0.00038 -1.00704 D12 -3.00929 -0.00001 -0.00077 0.00031 -0.00046 -3.00975 D13 -1.07883 0.00003 0.00075 0.00001 0.00076 -1.07808 D14 2.17508 0.00001 -0.00229 0.00004 -0.00225 2.17283 D15 1.10025 0.00002 0.00062 0.00006 0.00069 1.10094 D16 -1.92902 -0.00001 -0.00241 0.00009 -0.00232 -1.93134 D17 3.10714 0.00002 0.00050 0.00006 0.00055 3.10770 D18 0.07787 -0.00001 -0.00254 0.00008 -0.00245 0.07542 D19 -3.13232 0.00000 -0.00006 0.00023 0.00017 -3.13215 D20 0.00393 -0.00001 -0.00024 -0.00005 -0.00029 0.00365 D21 0.00743 0.00002 0.00017 0.00023 0.00039 0.00782 D22 -3.13951 0.00000 -0.00001 -0.00005 -0.00007 -3.13957 D23 0.00058 0.00001 0.00032 -0.00023 0.00009 0.00067 D24 3.13465 0.00002 0.00028 -0.00005 0.00023 3.13488 D25 -3.13936 -0.00000 0.00012 -0.00023 -0.00010 -3.13947 D26 -0.00529 -0.00000 0.00008 -0.00005 0.00003 -0.00526 D27 -3.14099 0.00000 0.00013 -0.00035 -0.00022 -3.14121 D28 0.00273 -0.00001 0.00012 -0.00037 -0.00024 0.00249 D29 0.00543 0.00002 0.00029 -0.00010 0.00020 0.00562 D30 -3.13404 0.00001 0.00028 -0.00011 0.00017 -3.13387 D31 3.13036 -0.00000 -0.00000 0.00032 0.00032 3.13069 D32 -0.00072 0.00001 0.00009 0.00031 0.00040 -0.00032 D33 -0.01502 -0.00002 -0.00013 0.00013 -0.00000 -0.01502 D34 3.13708 0.00000 -0.00004 0.00011 0.00008 3.13715 D35 0.00625 -0.00001 -0.00033 0.00003 -0.00030 0.00595 D36 -3.13728 -0.00000 -0.00032 0.00004 -0.00028 -3.13756 D37 -3.06478 -0.00002 -0.00229 0.00007 -0.00220 -3.06697 D38 -0.01652 0.00000 0.00024 0.00006 0.00030 -0.01622 D39 3.05620 0.00003 0.00279 -0.00016 0.00263 3.05883 D40 -0.09569 0.00001 0.00269 -0.00015 0.00256 -0.09313 D41 0.01996 0.00001 -0.00006 -0.00012 -0.00018 0.01978 D42 -3.13192 -0.00001 -0.00015 -0.00010 -0.00025 -3.13218 D43 -0.00731 -0.00001 0.00003 -0.00027 -0.00024 -0.00756 D44 -3.13651 0.00001 0.00014 -0.00029 -0.00015 -3.13666 D45 0.01188 0.00001 0.00004 -0.00003 0.00001 0.01189 D46 -3.13450 -0.00003 0.00002 -0.00014 -0.00012 -3.13462 D47 -0.00940 -0.00001 -0.00024 0.00029 0.00005 -0.00935 D48 3.13973 -0.00001 -0.00020 0.00011 -0.00008 3.13965 D49 3.13647 0.00002 -0.00022 0.00039 0.00017 3.13664 D50 0.00242 0.00002 -0.00018 0.00021 0.00003 0.00245 D51 0.08451 0.00003 -0.00011 0.00115 0.00104 0.08555 D52 -3.06141 -0.00000 -0.00013 0.00105 0.00092 -3.06049 D53 -3.12574 0.00003 0.00004 0.00025 0.00029 -3.12545 D54 0.01795 0.00003 -0.00013 0.00036 0.00023 0.01819 D55 0.00489 -0.00002 -0.00092 -0.00008 -0.00099 0.00390 D56 -3.11931 -0.00002 -0.00033 -0.00021 -0.00054 -3.11985 D57 -3.13868 -0.00002 -0.00076 -0.00018 -0.00094 -3.13962 D58 0.02030 -0.00002 -0.00017 -0.00031 -0.00049 0.01981 D59 2.13268 0.00000 0.00068 0.00044 0.00111 2.13380 D60 0.03373 0.00002 0.00074 0.00042 0.00116 0.03489 D61 -2.06583 0.00001 0.00071 0.00041 0.00112 -2.06471 D62 -1.02551 0.00000 0.00012 0.00056 0.00068 -1.02483 D63 -3.12446 0.00002 0.00019 0.00054 0.00073 -3.12374 D64 1.05916 0.00001 0.00016 0.00053 0.00069 1.05984 D65 -2.11177 -0.00001 -0.00111 -0.00032 -0.00143 -2.11320 D66 2.07819 -0.00001 -0.00110 -0.00033 -0.00144 2.07675 D67 -0.01702 0.00001 -0.00105 -0.00032 -0.00138 -0.01840 D68 1.04625 -0.00001 -0.00056 -0.00045 -0.00101 1.04524 D69 -1.04699 -0.00001 -0.00055 -0.00046 -0.00101 -1.04800 D70 3.14099 0.00001 -0.00050 -0.00045 -0.00095 3.14004 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-4.520724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.836158 -4.734811 0.622708 2 6 0 7.514984 -5.738207 1.542153 3 8 0 6.172582 -5.358412 -0.426456 4 6 0 4.496636 -0.838545 2.445480 5 6 0 4.778677 -2.221711 2.188549 6 6 0 4.185941 -3.467589 2.504960 7 7 0 4.871665 -4.444314 2.009292 8 7 0 5.929037 -3.882474 1.365089 9 6 0 5.893480 -2.550629 1.441242 10 7 0 6.796243 -1.701726 0.893888 11 6 0 6.538226 -0.451664 1.116976 12 7 0 5.469960 -0.029456 1.844504 13 1 0 7.563287 -4.077699 0.175382 14 1 0 8.192755 -6.352882 0.961185 15 1 0 8.076076 -5.227958 2.317052 16 1 0 6.780930 -6.378183 2.016996 17 1 0 5.445457 -5.856773 -0.072648 18 7 0 7.302234 0.587442 0.658671 19 1 0 3.295185 -3.654851 3.068677 20 1 0 5.362547 0.955532 1.958621 21 8 0 3.596503 -0.345674 3.062979 22 6 0 8.282435 0.287251 -0.116452 23 7 0 9.116862 1.184257 -0.621806 24 1 0 8.479272 -0.732356 -0.403067 25 6 0 8.997017 2.601855 -0.335918 26 6 0 10.190046 0.794314 -1.512501 27 1 0 9.917319 2.966038 0.107982 28 1 0 8.180699 2.762640 0.346267 29 1 0 8.814448 3.150397 -1.253990 30 1 0 11.148977 1.087479 -1.099000 31 1 0 10.072179 1.271795 -2.479412 32 1 0 10.188183 -0.277086 -1.654401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520851 0.000000 3 O 1.389228 2.412822 0.000000 4 C 4.896607 5.825214 5.611239 0.000000 5 C 3.605657 4.502327 4.315103 1.434821 0.000000 6 C 3.488894 4.143094 4.014368 2.648008 1.415508 7 N 2.422032 2.979851 2.908750 3.651366 2.231758 8 N 1.449302 2.447514 2.333953 3.533344 2.181639 9 C 2.515808 3.577724 3.383761 2.427118 1.381826 10 N 3.045445 4.150905 3.937463 2.905290 2.452978 11 C 4.321853 5.392807 5.156748 2.466311 2.716128 12 N 5.049718 6.071521 5.835126 1.401127 2.324268 13 H 1.077318 2.151205 1.984061 5.004979 3.905328 14 H 2.138475 1.083846 2.644923 6.802378 5.498084 15 H 2.156708 1.084272 3.341727 5.665318 4.463953 16 H 2.155867 1.083457 2.716704 6.007428 4.616786 17 H 1.917386 2.627657 0.949870 5.694194 4.332584 18 N 5.342742 6.390590 6.148723 3.619047 4.074335 19 H 4.437068 4.947458 4.837094 3.124651 2.242602 20 H 6.027952 7.043619 6.797840 2.050743 3.238618 21 O 5.976188 6.837165 6.628716 1.197692 2.383627 22 C 5.278180 6.296515 6.034989 4.707779 4.887151 23 N 6.464193 7.427600 7.177288 5.903089 6.190199 24 H 4.446536 5.456398 5.169310 4.897640 4.757001 25 C 7.708109 8.676417 8.446980 6.310781 6.887243 26 C 6.810206 7.691600 7.428025 7.123676 7.216446 27 H 8.310329 9.142863 9.143585 7.023001 7.592571 28 H 7.622072 8.610326 8.401257 5.563052 6.309636 29 H 8.343388 9.408204 8.947854 6.945590 7.549706 30 H 7.447398 8.171388 8.171066 7.779880 7.895533 31 H 7.494952 8.476578 7.961227 7.732708 7.874999 32 H 6.024335 6.869338 6.591872 7.036901 6.914665 6 7 8 9 10 6 C 0.000000 7 N 1.292244 0.000000 8 N 2.123634 1.359668 0.000000 9 C 2.210883 2.225495 1.334494 0.000000 10 N 3.539421 3.531276 2.393687 1.354700 0.000000 11 C 4.068852 4.417568 3.493298 2.219572 1.295761 12 N 3.729030 4.458259 3.909774 2.588108 2.336489 13 H 4.147968 3.277570 2.030834 2.592798 2.598048 14 H 5.173269 3.971247 3.374977 4.469255 4.856750 15 H 4.274032 3.313165 2.706720 3.563545 4.012191 16 H 3.929839 2.717573 2.716481 3.971049 4.809455 17 H 3.733450 2.580456 2.489738 3.663765 4.474732 18 N 5.437218 5.748948 4.729148 3.527675 2.356193 19 H 1.070649 2.056900 3.145028 3.258679 4.560900 20 H 4.609435 5.422349 4.907086 3.583676 3.201587 21 O 3.225706 4.419858 4.564264 3.573229 4.096605 22 C 6.144257 6.208047 5.011991 4.023317 2.680594 23 N 7.465275 7.524971 6.307277 5.347498 4.001437 24 H 5.862663 5.710773 4.421913 3.659769 2.335457 25 C 8.249557 8.495118 7.372411 6.272027 4.987649 26 C 8.387675 8.254176 6.950472 6.194653 4.851683 27 H 8.943475 9.164437 8.024265 6.957189 5.669814 28 H 7.709332 8.102810 7.089818 5.887373 4.706078 29 H 8.907891 9.158284 8.040300 6.949677 5.677114 30 H 9.067582 8.925628 7.617081 6.878146 5.540538 31 H 9.052819 8.936874 7.649333 6.887959 5.563519 32 H 7.969097 7.684647 6.344798 5.761639 4.475337 11 12 13 14 15 11 C 0.000000 12 N 1.359687 0.000000 13 H 3.884003 4.853479 0.000000 14 H 6.130751 6.941151 2.488006 0.000000 15 H 5.159278 5.834343 2.484511 1.765628 0.000000 16 H 5.999381 6.484961 3.048910 1.763130 1.757968 17 H 5.641326 6.134631 2.777018 2.977009 3.609187 18 N 1.368755 2.268037 4.697367 7.003758 6.096551 19 H 4.958514 4.401333 5.173650 5.975540 5.088862 20 H 2.017619 0.997378 5.775518 7.900498 6.762193 21 O 3.528725 2.257104 6.164544 7.850453 6.667809 22 C 2.260443 3.443206 4.433411 6.727608 6.031754 23 N 3.514109 4.566802 5.544121 7.756822 7.129980 24 H 2.481325 3.821204 3.516384 5.790819 5.269920 25 C 4.180972 4.911025 6.850799 9.083866 8.318194 26 C 4.669304 5.850410 5.786651 7.822449 7.443259 27 H 4.910908 5.636266 7.426994 9.515479 8.683993 28 H 3.690997 4.169966 6.870272 9.136247 8.230710 29 H 4.876218 5.558572 7.473545 9.777822 9.137524 30 H 5.342146 6.493303 6.415628 8.266956 7.810049 31 H 5.328521 6.447474 6.477620 8.573543 8.320895 32 H 4.586196 5.879225 4.968183 6.909292 6.689138 16 17 18 19 20 16 H 0.000000 17 H 2.534161 0.000000 18 N 7.115949 6.746136 0.000000 19 H 4.546756 4.397733 6.313606 0.000000 20 H 7.469846 7.109179 2.363841 5.173185 0.000000 21 O 6.901147 6.604772 4.514847 3.322872 2.455943 22 C 7.157802 6.767525 1.285194 7.110406 3.643936 23 N 8.343282 7.959704 2.299714 8.421909 4.561338 24 H 6.373102 5.964299 2.062661 6.889756 4.259167 25 C 9.544020 9.177760 2.814135 9.124063 4.602680 26 C 8.690462 8.295858 3.618873 9.397945 5.948061 27 H 10.039708 9.893037 3.577659 9.821127 5.311586 28 H 9.397091 9.052697 2.366597 8.512576 3.715818 29 H 10.277566 9.688899 3.537485 9.770317 5.201338 30 H 9.193767 9.044676 4.258741 10.076768 6.545932 31 H 9.464258 8.832642 4.241285 10.048919 6.478950 32 H 7.893790 7.491883 3.798212 9.012779 6.153051 21 22 23 24 25 21 O 0.000000 22 C 5.698012 0.000000 23 N 6.811219 1.325244 0.000000 24 H 6.000369 1.077261 2.031692 0.000000 25 C 7.028939 2.432320 1.451096 3.374837 0.000000 26 C 8.106134 2.417653 1.448142 2.547217 2.464725 27 H 7.723481 3.146286 2.085202 4.000908 1.084727 28 H 6.169035 2.520319 2.074816 3.586871 1.075920 29 H 7.621396 3.126440 2.087299 3.989007 1.084935 30 H 8.741616 3.134139 2.089633 3.305063 2.739810 31 H 8.675753 3.123474 2.090692 3.296238 2.742188 32 H 8.106086 2.513094 2.085546 2.166446 3.383131 26 27 28 29 30 26 C 0.000000 27 H 2.723368 0.000000 28 H 3.371469 1.764652 0.000000 29 H 2.740479 1.762181 1.764317 0.000000 30 H 1.084655 2.550054 3.702112 3.119243 0.000000 31 H 1.084803 3.096619 3.712786 2.571515 1.760399 32 H 1.080758 3.700975 4.156032 3.714178 1.758872 31 32 31 H 0.000000 32 H 1.758731 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290546 -2.060727 0.029847 2 6 0 3.052859 -2.639106 -1.152246 3 8 0 2.816314 -2.484345 1.243960 4 6 0 0.782113 2.597708 0.010767 5 6 0 1.701885 1.496476 0.006536 6 6 0 3.107501 1.331169 0.030613 7 7 0 3.425539 0.078824 0.011145 8 7 0 2.256030 -0.613229 -0.033672 9 6 0 1.204031 0.207770 -0.022095 10 7 0 -0.096403 -0.170959 -0.047524 11 6 0 -0.928837 0.821955 -0.034427 12 7 0 -0.536130 2.123504 -0.012041 13 1 0 1.263038 -2.384110 0.013601 14 1 0 3.052693 -3.720689 -1.082238 15 1 0 2.589032 -2.344940 -2.087113 16 1 0 4.077858 -2.288032 -1.154048 17 1 0 3.685970 -2.115551 1.343679 18 7 0 -2.290860 0.686947 -0.046955 19 1 0 3.864423 2.087694 0.062689 20 1 0 -1.257293 2.812445 -0.005186 21 8 0 1.001919 3.774875 0.031521 22 6 0 -2.754549 -0.509543 0.024644 23 7 0 -4.048502 -0.795164 0.005243 24 1 0 -2.099898 -1.361012 0.107852 25 6 0 -5.067404 0.232173 -0.104736 26 6 0 -4.518387 -2.160488 0.115766 27 1 0 -5.685495 0.044566 -0.976172 28 1 0 -4.597239 1.195406 -0.198184 29 1 0 -5.699541 0.222351 0.776962 30 1 0 -5.106180 -2.428977 -0.755377 31 1 0 -5.138428 -2.277429 0.998190 32 1 0 -3.681058 -2.839746 0.190101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841235 0.2571939 0.1855109 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8460149125 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000011 -0.000026 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268269987 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019020 0.000002291 -0.000011731 2 6 -0.000005838 0.000006645 -0.000005809 3 8 0.000047903 0.000028593 -0.000002668 4 6 0.000004724 -0.000005432 -0.000032086 5 6 0.000062660 -0.000052433 0.000015302 6 6 -0.000009616 0.000002461 -0.000021372 7 7 -0.000003304 0.000005418 0.000038969 8 7 -0.000007703 -0.000007723 -0.000025075 9 6 -0.000067567 0.000019237 0.000018372 10 7 0.000027159 -0.000030887 0.000018211 11 6 -0.000013523 0.000009874 -0.000061357 12 7 0.000014565 0.000002924 0.000007311 13 1 0.000002373 -0.000016975 -0.000003516 14 1 0.000000080 0.000002548 -0.000002495 15 1 -0.000007206 0.000000808 -0.000002612 16 1 -0.000000413 -0.000005644 0.000007480 17 1 -0.000033240 -0.000012336 0.000011740 18 7 -0.000011597 -0.000005697 0.000007861 19 1 0.000002034 -0.000007166 0.000001751 20 1 0.000015544 0.000009588 -0.000002540 21 8 -0.000042767 0.000028412 0.000034674 22 6 -0.000006260 -0.000012052 0.000013727 23 7 0.000026416 0.000042271 0.000012871 24 1 -0.000029609 0.000001138 -0.000004867 25 6 0.000007532 0.000017495 -0.000018535 26 6 0.000025809 -0.000009413 -0.000008946 27 1 -0.000001200 -0.000011862 -0.000008205 28 1 0.000002820 -0.000002452 0.000009368 29 1 -0.000013445 0.000005059 0.000005612 30 1 -0.000002245 -0.000000257 -0.000000240 31 1 -0.000003597 -0.000000329 0.000005606 32 1 0.000000492 -0.000004107 0.000003199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067567 RMS 0.000020058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061711 RMS 0.000012946 Search for a local minimum. Step number 56 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 DE= -4.73D-07 DEPred=-4.52D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.91D-03 DXMaxT set to 9.17D-01 ITU= 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 1 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00212 0.00260 0.00349 0.00567 Eigenvalues --- 0.00676 0.00872 0.01006 0.01209 0.01391 Eigenvalues --- 0.01697 0.01926 0.02137 0.02200 0.02644 Eigenvalues --- 0.03543 0.04517 0.05375 0.05513 0.05566 Eigenvalues --- 0.06232 0.06359 0.06521 0.07465 0.07475 Eigenvalues --- 0.07616 0.07672 0.08117 0.09082 0.09389 Eigenvalues --- 0.15609 0.15795 0.15861 0.15927 0.16014 Eigenvalues --- 0.16096 0.16128 0.16237 0.16320 0.16530 Eigenvalues --- 0.16862 0.17440 0.18168 0.20558 0.22164 Eigenvalues --- 0.23177 0.24017 0.24531 0.24849 0.25161 Eigenvalues --- 0.25406 0.26529 0.26894 0.27955 0.28171 Eigenvalues --- 0.30299 0.33446 0.33483 0.33670 0.33806 Eigenvalues --- 0.33830 0.33982 0.34017 0.34071 0.34116 Eigenvalues --- 0.34142 0.34458 0.34769 0.35979 0.36239 Eigenvalues --- 0.36989 0.37521 0.37897 0.39441 0.40434 Eigenvalues --- 0.44038 0.45331 0.47178 0.48403 0.48782 Eigenvalues --- 0.49421 0.49975 0.51213 0.53491 0.63716 Eigenvalues --- 0.66053 0.71198 0.72003 0.85076 1.06205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.08120468D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.44940 -0.42050 -0.03762 0.07718 -0.07323 RFO-DIIS coefs: -0.03763 0.04241 0.00000 Iteration 1 RMS(Cart)= 0.00149562 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87399 -0.00001 0.00002 -0.00004 -0.00002 2.87397 R2 2.62526 -0.00002 0.00006 -0.00003 0.00003 2.62529 R3 2.73878 0.00002 -0.00004 -0.00005 -0.00010 2.73869 R4 2.03584 -0.00001 0.00002 -0.00005 -0.00003 2.03581 R5 2.04817 -0.00000 -0.00000 0.00001 0.00000 2.04818 R6 2.04898 -0.00001 -0.00000 -0.00001 -0.00001 2.04896 R7 2.04744 0.00001 -0.00001 0.00001 0.00000 2.04744 R8 1.79499 0.00004 -0.00000 0.00007 0.00006 1.79506 R9 2.71142 0.00004 -0.00002 0.00005 0.00003 2.71145 R10 2.64775 0.00003 0.00003 -0.00002 0.00001 2.64776 R11 2.26331 0.00006 -0.00002 0.00002 -0.00000 2.26331 R12 2.67492 0.00000 -0.00001 0.00000 -0.00001 2.67492 R13 2.61127 -0.00003 0.00002 -0.00007 -0.00005 2.61123 R14 2.44199 -0.00001 0.00001 -0.00001 0.00000 2.44199 R15 2.02323 0.00000 -0.00002 0.00001 -0.00000 2.02323 R16 2.56940 0.00001 -0.00005 0.00004 -0.00001 2.56939 R17 2.52183 0.00000 0.00002 -0.00002 0.00000 2.52183 R18 2.56001 0.00002 -0.00003 0.00001 -0.00001 2.56000 R19 2.44863 0.00002 -0.00002 0.00001 -0.00001 2.44862 R20 2.56944 -0.00000 -0.00004 0.00005 0.00002 2.56945 R21 2.58657 0.00001 0.00004 0.00001 0.00005 2.58663 R22 1.88477 0.00001 -0.00000 0.00000 0.00000 1.88477 R23 2.42867 -0.00001 0.00000 -0.00003 -0.00002 2.42864 R24 2.50435 0.00005 0.00002 0.00003 0.00005 2.50440 R25 2.03573 -0.00001 0.00002 -0.00002 -0.00000 2.03572 R26 2.74217 0.00001 0.00001 -0.00002 -0.00001 2.74216 R27 2.73659 0.00002 -0.00002 0.00005 0.00003 2.73662 R28 2.04984 -0.00001 0.00000 -0.00001 -0.00001 2.04983 R29 2.03319 0.00000 -0.00000 0.00001 0.00000 2.03320 R30 2.05023 0.00000 0.00001 0.00000 0.00001 2.05024 R31 2.04970 -0.00000 0.00000 -0.00001 -0.00001 2.04969 R32 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04999 R33 2.04234 0.00000 0.00000 -0.00001 -0.00000 2.04233 A1 1.95370 0.00001 -0.00010 0.00005 -0.00006 1.95365 A2 1.93660 -0.00001 0.00020 -0.00013 0.00007 1.93667 A3 1.93071 -0.00000 -0.00010 0.00006 -0.00004 1.93066 A4 1.93036 0.00000 0.00004 0.00001 0.00005 1.93041 A5 1.85731 -0.00001 -0.00008 -0.00004 -0.00012 1.85719 A6 1.85087 0.00001 0.00004 0.00006 0.00010 1.85097 A7 1.90628 -0.00000 -0.00008 0.00001 -0.00007 1.90621 A8 1.93110 -0.00001 -0.00002 -0.00000 -0.00002 1.93108 A9 1.93078 0.00001 0.00008 -0.00000 0.00008 1.93086 A10 1.90325 0.00000 -0.00001 0.00003 0.00002 1.90327 A11 1.90034 -0.00000 0.00001 0.00002 0.00003 1.90036 A12 1.89162 -0.00000 0.00002 -0.00005 -0.00003 1.89160 A13 1.89638 0.00000 -0.00001 0.00002 0.00001 1.89639 A14 1.92123 -0.00001 -0.00002 0.00000 -0.00002 1.92122 A15 2.26108 0.00001 0.00002 -0.00000 0.00002 2.26110 A16 2.10087 -0.00000 -0.00000 0.00000 -0.00000 2.10087 A17 2.38348 0.00000 0.00005 -0.00003 0.00002 2.38350 A18 2.07703 -0.00001 0.00003 -0.00004 -0.00001 2.07702 A19 1.82266 0.00000 -0.00008 0.00008 -0.00001 1.82265 A20 1.93619 -0.00000 0.00011 -0.00010 0.00001 1.93620 A21 2.23957 0.00001 -0.00005 0.00007 0.00002 2.23959 A22 2.10743 -0.00001 -0.00006 0.00003 -0.00003 2.10739 A23 1.85675 -0.00000 -0.00009 0.00007 -0.00002 1.85674 A24 2.07879 0.00001 0.00030 -0.00006 0.00023 2.07901 A25 2.25601 -0.00000 -0.00018 0.00010 -0.00009 2.25592 A26 1.94404 -0.00001 0.00006 -0.00005 -0.00000 1.94404 A27 1.86494 0.00001 0.00001 0.00000 0.00001 1.86495 A28 2.22304 0.00002 -0.00004 0.00007 0.00004 2.22308 A29 2.19516 -0.00003 0.00003 -0.00008 -0.00005 2.19511 A30 1.98480 -0.00000 0.00001 -0.00002 -0.00001 1.98479 A31 2.15093 -0.00001 0.00003 -0.00004 -0.00001 2.15092 A32 2.16953 0.00004 -0.00003 0.00003 -0.00000 2.16952 A33 1.96272 -0.00003 0.00001 0.00001 0.00002 1.96274 A34 2.20928 0.00001 -0.00002 0.00003 0.00001 2.20929 A35 2.03353 0.00001 -0.00002 0.00002 0.00000 2.03353 A36 2.04036 -0.00002 0.00003 -0.00005 -0.00001 2.04035 A37 2.03794 0.00001 0.00002 -0.00004 -0.00002 2.03792 A38 2.15569 0.00002 -0.00000 -0.00002 -0.00002 2.15566 A39 2.11870 -0.00003 0.00007 -0.00008 -0.00001 2.11869 A40 2.00880 0.00001 -0.00007 0.00010 0.00003 2.00883 A41 2.13425 0.00001 0.00003 -0.00002 0.00000 2.13425 A42 2.11635 -0.00002 -0.00003 0.00002 -0.00001 2.11634 A43 2.03246 0.00000 0.00000 -0.00000 -0.00000 2.03246 A44 1.91616 -0.00002 -0.00006 -0.00001 -0.00007 1.91609 A45 1.91088 -0.00000 0.00005 -0.00007 -0.00002 1.91086 A46 1.91889 0.00002 0.00007 0.00002 0.00009 1.91898 A47 1.91141 0.00000 0.00001 0.00001 0.00001 1.91142 A48 1.89580 0.00000 -0.00003 0.00004 0.00000 1.89580 A49 1.91060 -0.00000 -0.00003 0.00002 -0.00002 1.91058 A50 1.92615 0.00000 0.00003 -0.00006 -0.00003 1.92612 A51 1.92749 -0.00001 -0.00002 0.00005 0.00003 1.92751 A52 1.92455 -0.00000 0.00000 0.00001 0.00001 1.92456 A53 1.89325 0.00000 -0.00000 -0.00001 -0.00001 1.89323 A54 1.89602 0.00000 -0.00000 -0.00001 -0.00001 1.89601 A55 1.89561 0.00000 -0.00001 0.00002 0.00001 1.89562 D1 0.98575 0.00000 0.00037 -0.00005 0.00032 0.98607 D2 3.08096 -0.00000 0.00030 -0.00002 0.00028 3.08124 D3 -1.10566 -0.00000 0.00036 -0.00008 0.00028 -1.10538 D4 -3.13165 -0.00000 0.00049 -0.00010 0.00039 -3.13126 D5 -1.03644 -0.00000 0.00042 -0.00007 0.00035 -1.03609 D6 1.06012 -0.00000 0.00048 -0.00013 0.00035 1.06047 D7 -1.08240 0.00001 0.00060 -0.00007 0.00053 -1.08186 D8 1.01281 0.00000 0.00053 -0.00004 0.00049 1.01331 D9 3.10938 0.00000 0.00059 -0.00010 0.00049 3.10987 D10 1.16223 0.00000 -0.00045 0.00051 0.00006 1.16229 D11 -1.00704 0.00001 -0.00066 0.00063 -0.00003 -1.00707 D12 -3.00975 0.00000 -0.00068 0.00058 -0.00010 -3.00985 D13 -1.07808 0.00001 0.00189 -0.00002 0.00187 -1.07621 D14 2.17283 0.00000 -0.00007 0.00023 0.00016 2.17298 D15 1.10094 0.00001 0.00192 -0.00005 0.00188 1.10282 D16 -1.93134 0.00000 -0.00003 0.00020 0.00017 -1.93117 D17 3.10770 0.00001 0.00187 -0.00006 0.00182 3.10951 D18 0.07542 0.00000 -0.00008 0.00019 0.00011 0.07552 D19 -3.13215 -0.00000 -0.00002 0.00009 0.00008 -3.13207 D20 0.00365 -0.00001 -0.00007 -0.00012 -0.00019 0.00346 D21 0.00782 0.00001 0.00004 0.00008 0.00012 0.00794 D22 -3.13957 0.00000 -0.00001 -0.00014 -0.00015 -3.13972 D23 0.00067 0.00001 0.00004 0.00000 0.00004 0.00071 D24 3.13488 0.00001 -0.00009 0.00023 0.00014 3.13502 D25 -3.13947 0.00000 -0.00001 0.00002 0.00001 -3.13946 D26 -0.00526 0.00000 -0.00014 0.00025 0.00011 -0.00515 D27 -3.14121 0.00000 -0.00003 -0.00019 -0.00022 -3.14143 D28 0.00249 -0.00001 -0.00003 -0.00020 -0.00023 0.00226 D29 0.00562 0.00001 0.00001 0.00000 0.00002 0.00564 D30 -3.13387 0.00000 0.00001 -0.00000 0.00001 -3.13386 D31 3.13069 -0.00000 0.00017 0.00013 0.00029 3.13098 D32 -0.00032 0.00001 0.00008 0.00021 0.00030 -0.00002 D33 -0.01502 -0.00000 0.00013 -0.00002 0.00011 -0.01492 D34 3.13715 0.00000 0.00005 0.00006 0.00011 3.13726 D35 0.00595 -0.00001 -0.00015 0.00002 -0.00013 0.00582 D36 -3.13756 -0.00000 -0.00015 0.00003 -0.00012 -3.13768 D37 -3.06697 -0.00000 -0.00136 0.00016 -0.00121 -3.06818 D38 -0.01622 0.00001 0.00024 -0.00004 0.00020 -0.01602 D39 3.05883 0.00001 0.00163 -0.00020 0.00142 3.06025 D40 -0.09313 0.00000 0.00171 -0.00028 0.00142 -0.09171 D41 0.01978 -0.00000 -0.00023 0.00004 -0.00019 0.01959 D42 -3.13218 -0.00001 -0.00015 -0.00004 -0.00019 -3.13237 D43 -0.00756 -0.00001 -0.00006 -0.00015 -0.00021 -0.00776 D44 -3.13666 0.00000 -0.00015 -0.00005 -0.00020 -3.13687 D45 0.01189 0.00001 0.00002 0.00001 0.00003 0.01192 D46 -3.13462 -0.00002 0.00013 -0.00011 0.00002 -3.13460 D47 -0.00935 -0.00001 -0.00002 0.00005 0.00004 -0.00931 D48 3.13965 -0.00001 0.00011 -0.00017 -0.00007 3.13958 D49 3.13664 0.00002 -0.00011 0.00016 0.00005 3.13669 D50 0.00245 0.00002 0.00001 -0.00007 -0.00005 0.00240 D51 0.08555 0.00002 0.00013 0.00087 0.00100 0.08655 D52 -3.06049 -0.00001 0.00023 0.00076 0.00099 -3.05950 D53 -3.12545 0.00002 -0.00002 0.00047 0.00045 -3.12500 D54 0.01819 0.00003 -0.00011 0.00052 0.00041 0.01860 D55 0.00390 0.00000 -0.00046 0.00030 -0.00016 0.00374 D56 -3.11985 0.00000 0.00013 0.00050 0.00063 -3.11922 D57 -3.13962 -0.00000 -0.00038 0.00025 -0.00013 -3.13975 D58 0.01981 -0.00000 0.00021 0.00046 0.00066 0.02048 D59 2.13380 0.00000 0.00120 0.00040 0.00159 2.13539 D60 0.03489 0.00001 0.00119 0.00044 0.00163 0.03652 D61 -2.06471 0.00001 0.00116 0.00044 0.00161 -2.06311 D62 -1.02483 0.00000 0.00063 0.00020 0.00084 -1.02399 D63 -3.12374 0.00001 0.00063 0.00025 0.00088 -3.12286 D64 1.05984 0.00001 0.00060 0.00025 0.00085 1.06070 D65 -2.11320 -0.00000 -0.00082 -0.00022 -0.00104 -2.11424 D66 2.07675 -0.00000 -0.00082 -0.00020 -0.00102 2.07573 D67 -0.01840 -0.00000 -0.00080 -0.00026 -0.00106 -0.01946 D68 1.04524 -0.00000 -0.00026 -0.00003 -0.00029 1.04495 D69 -1.04800 -0.00000 -0.00026 -0.00001 -0.00027 -1.04827 D70 3.14004 -0.00000 -0.00024 -0.00007 -0.00031 3.13973 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005490 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-1.024839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.837017 -4.734640 0.623435 2 6 0 7.514236 -5.738547 1.543492 3 8 0 6.175080 -5.357740 -0.427082 4 6 0 4.496468 -0.838581 2.445177 5 6 0 4.778596 -2.221760 2.188323 6 6 0 4.185801 -3.467651 2.504554 7 7 0 4.871531 -4.444354 2.008850 8 7 0 5.928877 -3.882467 1.364661 9 6 0 5.893422 -2.550634 1.441076 10 7 0 6.796341 -1.701754 0.893960 11 6 0 6.538320 -0.451696 1.117038 12 7 0 5.469914 -0.029494 1.844380 13 1 0 7.564988 -4.077566 0.177462 14 1 0 8.193097 -6.352774 0.963318 15 1 0 8.073894 -5.228715 2.319691 16 1 0 6.779426 -6.378891 2.016671 17 1 0 5.447282 -5.856170 -0.074671 18 7 0 7.302474 0.587420 0.658917 19 1 0 3.294999 -3.654971 3.068174 20 1 0 5.362539 0.955492 1.958558 21 8 0 3.596224 -0.345703 3.062508 22 6 0 8.282116 0.287306 -0.116920 23 7 0 9.116906 1.184270 -0.621820 24 1 0 8.478163 -0.732170 -0.404534 25 6 0 8.997982 2.601692 -0.334708 26 6 0 10.188970 0.794553 -1.513987 27 1 0 9.919249 2.965246 0.107693 28 1 0 8.183024 2.762188 0.349173 29 1 0 8.813795 3.151014 -1.251999 30 1 0 11.148435 1.087257 -1.101413 31 1 0 10.070133 1.272606 -2.480500 32 1 0 10.186700 -0.276766 -1.656477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520842 0.000000 3 O 1.389245 2.412782 0.000000 4 C 4.896549 5.824915 5.611632 0.000000 5 C 3.605626 4.501925 4.315656 1.434836 0.000000 6 C 3.488956 4.142353 4.015489 2.648028 1.415505 7 N 2.422142 2.979158 2.909859 3.651391 2.231765 8 N 1.449252 2.447525 2.333964 3.533349 2.181632 9 C 2.515709 3.577754 3.383665 2.427102 1.381801 10 N 3.045199 4.151261 3.936667 2.905298 2.452973 11 C 4.321629 5.393058 5.156114 2.466332 2.716138 12 N 5.049562 6.071497 5.834981 1.401134 2.324273 13 H 1.077303 2.151156 1.983977 5.004935 3.905325 14 H 2.138418 1.083849 2.644938 6.802007 5.497703 15 H 2.156677 1.084265 3.341691 5.664539 4.462962 16 H 2.155918 1.083459 2.716599 6.007542 4.616766 17 H 1.917432 2.627658 0.949903 5.694724 4.333269 18 N 5.342493 6.391023 6.147791 3.619098 4.074375 19 H 4.437152 4.946504 4.838502 3.124693 2.242608 20 H 6.027789 7.043595 6.797676 2.050750 3.238627 21 O 5.976167 6.836738 6.629347 1.197691 2.383650 22 C 5.277915 6.297422 6.033436 4.707770 4.887148 23 N 6.463904 7.428495 7.175665 5.903122 6.190225 24 H 4.446330 5.457818 5.167262 4.897558 4.756951 25 C 7.707761 8.676908 8.445701 6.310854 6.887278 26 C 6.810004 7.693100 7.425860 7.123671 7.216467 27 H 8.309898 9.143393 9.142039 7.024208 7.593443 28 H 7.621639 8.610237 8.400454 5.563225 6.309702 29 H 8.343168 9.408928 8.946630 6.944443 7.548864 30 H 7.447007 8.172792 8.168657 7.780477 7.895999 31 H 7.494963 8.478290 7.959237 7.732086 7.874571 32 H 6.024203 6.871166 6.589447 7.036899 6.914700 6 7 8 9 10 6 C 0.000000 7 N 1.292245 0.000000 8 N 2.123616 1.359661 0.000000 9 C 2.210854 2.225490 1.334495 0.000000 10 N 3.539396 3.531250 2.393651 1.354694 0.000000 11 C 4.068849 4.417559 3.493269 2.219557 1.295756 12 N 3.729035 4.458262 3.909755 2.588080 2.336485 13 H 4.148042 3.277686 2.030853 2.592754 2.597820 14 H 5.172790 3.970894 3.374934 4.469119 4.856719 15 H 4.272328 3.311642 2.706578 3.563501 4.013017 16 H 3.929407 2.717087 2.716741 3.971381 4.810029 17 H 3.734803 2.581816 2.489801 3.663755 4.474078 18 N 5.437244 5.748961 4.729137 3.527687 2.356212 19 H 1.070646 2.056878 3.145000 3.258651 4.560883 20 H 4.609449 5.422357 4.907066 3.583649 3.201580 21 O 3.225752 4.419903 4.564280 3.573217 4.096611 22 C 6.144236 6.208027 5.011969 4.023321 2.680628 23 N 7.465279 7.524962 6.307255 5.347513 4.001468 24 H 5.862596 5.710738 4.421910 3.659778 2.335532 25 C 8.249572 8.495095 7.372353 6.272015 4.987635 26 C 8.387676 8.254192 6.950506 6.194708 4.851772 27 H 8.944246 9.164935 8.024601 6.957739 5.670244 28 H 7.709368 8.102763 7.089699 5.887326 4.706003 29 H 8.907118 9.157740 8.039871 6.949102 5.676673 30 H 9.067991 8.925916 7.617313 6.878493 5.540832 31 H 9.052412 8.936630 7.649186 6.887731 5.563409 32 H 7.969110 7.684688 6.344873 5.761731 4.475473 11 12 13 14 15 11 C 0.000000 12 N 1.359696 0.000000 13 H 3.883784 4.853332 0.000000 14 H 6.130631 6.940884 2.487702 0.000000 15 H 5.159871 5.834255 2.484607 1.765634 0.000000 16 H 5.999926 6.485318 3.048917 1.763150 1.757946 17 H 5.640822 6.134608 2.776992 2.977169 3.609122 18 N 1.368783 2.268079 4.697106 7.003725 6.097596 19 H 4.958531 4.401364 5.173742 5.974941 5.086722 20 H 2.017621 0.997378 5.775357 7.900209 6.762121 21 O 3.528741 2.257108 6.164525 7.850015 6.666716 22 C 2.260443 3.443188 4.433175 6.727964 6.033815 23 N 3.514131 4.566828 5.543845 7.757134 7.132092 24 H 2.481298 3.821117 3.516288 5.791673 5.272927 25 C 4.180991 4.911093 6.850422 9.083786 8.319558 26 C 4.669334 5.850400 5.786521 7.823352 7.446502 27 H 4.911716 5.637476 7.426211 9.515103 8.685578 28 H 3.691032 4.170144 6.869766 9.135634 8.231001 29 H 4.875412 5.557404 7.473636 9.778286 9.139162 30 H 5.342571 6.493877 6.414983 8.267478 7.813338 31 H 5.328152 6.446865 6.478029 8.574939 8.324300 32 H 4.586247 5.879219 4.968178 6.910547 6.692956 16 17 18 19 20 16 H 0.000000 17 H 2.534079 0.000000 18 N 7.116640 6.745349 0.000000 19 H 4.546057 4.399440 6.313656 0.000000 20 H 7.470216 7.109144 2.363872 5.173232 0.000000 21 O 6.901153 6.605569 4.514892 3.322953 2.455948 22 C 7.158804 6.766119 1.285181 7.110394 3.643901 23 N 8.344271 7.958223 2.299714 8.421930 4.561355 24 H 6.374434 5.962418 2.062642 6.889678 4.259051 25 C 9.544729 9.176629 2.814131 9.124114 4.602770 26 C 8.691884 8.293814 3.618878 9.397941 5.948017 27 H 10.040697 9.891872 3.578466 9.822037 5.313043 28 H 9.397338 9.052072 2.366628 8.512678 3.716101 29 H 10.278227 9.687563 3.536624 9.769464 5.199919 30 H 9.195328 9.042595 4.259110 10.077233 6.546555 31 H 9.465660 8.830527 4.240915 10.048444 6.478213 32 H 7.895408 7.489589 3.798240 9.012776 6.153004 21 22 23 24 25 21 O 0.000000 22 C 5.697986 0.000000 23 N 6.811242 1.325271 0.000000 24 H 6.000255 1.077259 2.031735 0.000000 25 C 7.029026 2.432340 1.451089 3.374866 0.000000 26 C 8.106096 2.417682 1.448158 2.547279 2.464732 27 H 7.724892 3.146747 2.085142 4.001249 1.084723 28 H 6.169272 2.520337 2.074797 3.586881 1.075922 29 H 7.620043 3.126005 2.087362 3.988729 1.084943 30 H 8.742282 3.134475 2.089625 3.305496 2.739671 31 H 8.674985 3.123192 2.090726 3.295926 2.742334 32 H 8.106043 2.513136 2.085569 2.166530 3.383141 26 27 28 29 30 26 C 0.000000 27 H 2.722959 0.000000 28 H 3.371464 1.764659 0.000000 29 H 2.740921 1.762186 1.764315 0.000000 30 H 1.084650 2.549447 3.701790 3.119665 0.000000 31 H 1.084805 3.096214 3.713095 2.572162 1.760389 32 H 1.080756 3.700603 4.156030 3.714585 1.758860 31 32 31 H 0.000000 32 H 1.758736 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290278 -2.060767 0.028910 2 6 0 3.054049 -2.638086 -1.152748 3 8 0 2.814354 -2.485836 1.243265 4 6 0 0.782231 2.597739 0.011131 5 6 0 1.701989 1.496475 0.006849 6 6 0 3.107590 1.331107 0.031197 7 7 0 3.425593 0.078752 0.011781 8 7 0 2.256062 -0.613246 -0.033098 9 6 0 1.204103 0.207810 -0.021865 10 7 0 -0.096319 -0.170917 -0.047657 11 6 0 -0.928746 0.821997 -0.034607 12 7 0 -0.536018 2.123544 -0.011972 13 1 0 1.262788 -2.384072 0.011011 14 1 0 3.053209 -3.719751 -1.083986 15 1 0 2.591710 -2.342582 -2.087922 16 1 0 4.079229 -2.287530 -1.152706 17 1 0 3.683977 -2.117312 1.344564 18 7 0 -2.290795 0.686992 -0.047452 19 1 0 3.864553 2.087581 0.063418 20 1 0 -1.257177 2.812490 -0.005238 21 8 0 1.002038 3.774900 0.032093 22 6 0 -2.754494 -0.509428 0.025032 23 7 0 -4.048456 -0.795088 0.004972 24 1 0 -2.099867 -1.360783 0.109562 25 6 0 -5.067292 0.232133 -0.106612 26 6 0 -4.518425 -2.160250 0.117330 27 1 0 -5.685731 0.042798 -0.977421 28 1 0 -4.597044 1.195115 -0.202213 29 1 0 -5.699099 0.224213 0.775351 30 1 0 -5.106323 -2.429809 -0.753406 31 1 0 -5.138396 -2.276022 0.999960 32 1 0 -3.681145 -2.839480 0.192440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5840991 0.2572052 0.1855152 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8471359464 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000053 0.000034 0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268270121 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002450 -0.000033409 -0.000040786 2 6 -0.000001760 0.000007349 0.000001366 3 8 0.000001243 0.000000248 0.000003995 4 6 0.000017989 -0.000008433 -0.000025446 5 6 0.000035465 -0.000036196 0.000008494 6 6 -0.000018001 -0.000003117 -0.000022270 7 7 -0.000007280 0.000000004 0.000021346 8 7 0.000029412 0.000018221 0.000027853 9 6 -0.000050620 0.000003513 0.000006515 10 7 0.000030723 -0.000012233 0.000013437 11 6 -0.000014007 0.000023171 -0.000068538 12 7 0.000020388 0.000004977 0.000007585 13 1 0.000001172 0.000002360 0.000003874 14 1 -0.000002005 0.000001377 0.000002012 15 1 0.000000352 0.000000073 0.000001129 16 1 0.000000997 -0.000000953 0.000001013 17 1 -0.000001129 0.000003557 -0.000003612 18 7 -0.000032998 -0.000024209 0.000026004 19 1 0.000000361 -0.000004542 0.000003689 20 1 0.000012414 0.000009854 -0.000004707 21 8 -0.000041874 0.000024946 0.000032353 22 6 0.000013207 0.000008413 0.000008177 23 7 0.000023029 0.000015901 0.000003385 24 1 -0.000023493 0.000000620 -0.000006760 25 6 0.000006360 0.000016676 -0.000011980 26 6 0.000018925 -0.000004242 -0.000003603 27 1 -0.000002619 -0.000010777 -0.000008961 28 1 0.000003304 0.000000450 0.000009135 29 1 -0.000013382 0.000002932 0.000005813 30 1 -0.000003608 -0.000000655 0.000002396 31 1 -0.000003381 -0.000000086 0.000003178 32 1 -0.000001636 -0.000005791 0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068538 RMS 0.000017377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058416 RMS 0.000010906 Search for a local minimum. Step number 57 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 DE= -1.34D-07 DEPred=-1.02D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.91D-03 DXMaxT set to 9.17D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 1 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00212 0.00234 0.00304 0.00549 Eigenvalues --- 0.00635 0.00889 0.01209 0.01253 0.01395 Eigenvalues --- 0.01714 0.01907 0.02139 0.02196 0.02616 Eigenvalues --- 0.03443 0.04514 0.05346 0.05505 0.05543 Eigenvalues --- 0.06285 0.06350 0.06503 0.07465 0.07478 Eigenvalues --- 0.07619 0.07662 0.08083 0.08963 0.09403 Eigenvalues --- 0.15600 0.15801 0.15862 0.15917 0.16009 Eigenvalues --- 0.16108 0.16142 0.16233 0.16317 0.16519 Eigenvalues --- 0.16729 0.17380 0.17969 0.20527 0.22075 Eigenvalues --- 0.23184 0.24065 0.24548 0.24756 0.25167 Eigenvalues --- 0.25438 0.26512 0.26801 0.27896 0.28173 Eigenvalues --- 0.30503 0.33357 0.33516 0.33681 0.33803 Eigenvalues --- 0.33839 0.33990 0.34011 0.34074 0.34133 Eigenvalues --- 0.34135 0.34491 0.34758 0.36042 0.36377 Eigenvalues --- 0.36933 0.37531 0.37912 0.39552 0.39968 Eigenvalues --- 0.43839 0.45286 0.46934 0.48283 0.48923 Eigenvalues --- 0.49289 0.50264 0.51211 0.53978 0.64154 Eigenvalues --- 0.65606 0.70980 0.71550 0.84960 1.03648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.14964227D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.33685 -0.14260 -0.24437 0.07763 -0.05265 RFO-DIIS coefs: 0.02513 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090763 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 -0.00000 0.00001 0.00000 0.00001 2.87398 R2 2.62529 -0.00000 0.00002 -0.00000 0.00002 2.62531 R3 2.73869 0.00003 0.00001 -0.00006 -0.00006 2.73863 R4 2.03581 0.00000 -0.00002 0.00001 -0.00001 2.03580 R5 2.04818 -0.00000 0.00002 -0.00002 -0.00001 2.04817 R6 2.04896 0.00000 -0.00002 0.00002 0.00000 2.04896 R7 2.04744 0.00000 -0.00001 0.00001 0.00000 2.04744 R8 1.79506 -0.00000 0.00004 -0.00002 0.00002 1.79508 R9 2.71145 0.00003 0.00000 0.00002 0.00003 2.71147 R10 2.64776 0.00002 0.00001 -0.00001 -0.00000 2.64775 R11 2.26331 0.00006 -0.00002 0.00001 -0.00000 2.26331 R12 2.67492 0.00001 -0.00002 0.00002 0.00000 2.67492 R13 2.61123 -0.00001 -0.00000 -0.00004 -0.00004 2.61118 R14 2.44199 -0.00001 0.00001 -0.00001 0.00000 2.44199 R15 2.02323 0.00000 -0.00001 0.00001 -0.00000 2.02322 R16 2.56939 0.00002 -0.00004 0.00003 -0.00001 2.56938 R17 2.52183 0.00001 0.00001 -0.00000 0.00001 2.52184 R18 2.56000 0.00003 -0.00002 0.00003 0.00001 2.56001 R19 2.44862 0.00002 -0.00000 0.00000 -0.00000 2.44862 R20 2.56945 -0.00001 -0.00002 0.00001 -0.00000 2.56945 R21 2.58663 -0.00002 0.00004 -0.00004 -0.00000 2.58662 R22 1.88477 0.00001 -0.00000 0.00001 0.00000 1.88477 R23 2.42864 0.00000 -0.00001 0.00001 0.00000 2.42865 R24 2.50440 0.00003 0.00005 -0.00004 0.00001 2.50441 R25 2.03572 -0.00000 0.00001 -0.00000 0.00000 2.03573 R26 2.74216 0.00001 0.00002 -0.00001 0.00001 2.74217 R27 2.73662 0.00001 0.00001 0.00000 0.00001 2.73663 R28 2.04983 -0.00001 0.00000 -0.00001 -0.00001 2.04982 R29 2.03320 0.00000 -0.00000 0.00000 -0.00000 2.03320 R30 2.05024 -0.00000 0.00001 -0.00000 0.00001 2.05025 R31 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04969 R32 2.04999 -0.00000 -0.00000 0.00000 0.00000 2.04999 R33 2.04233 0.00001 0.00000 -0.00000 -0.00000 2.04233 A1 1.95365 0.00001 -0.00012 0.00010 -0.00002 1.95362 A2 1.93667 -0.00001 0.00013 -0.00011 0.00001 1.93668 A3 1.93066 0.00000 -0.00004 0.00004 0.00000 1.93067 A4 1.93041 0.00000 0.00006 -0.00005 0.00001 1.93042 A5 1.85719 -0.00000 -0.00004 -0.00000 -0.00004 1.85715 A6 1.85097 0.00000 0.00001 0.00003 0.00004 1.85100 A7 1.90621 0.00000 0.00002 -0.00004 -0.00002 1.90618 A8 1.93108 0.00000 -0.00006 0.00007 0.00000 1.93108 A9 1.93086 0.00000 0.00004 -0.00001 0.00003 1.93089 A10 1.90327 -0.00000 0.00001 -0.00001 0.00001 1.90327 A11 1.90036 -0.00000 -0.00000 0.00001 0.00001 1.90037 A12 1.89160 -0.00000 -0.00001 -0.00001 -0.00002 1.89158 A13 1.89639 0.00000 0.00006 -0.00007 -0.00001 1.89638 A14 1.92122 -0.00000 -0.00003 0.00002 -0.00001 1.92121 A15 2.26110 0.00000 0.00003 -0.00003 0.00000 2.26110 A16 2.10087 -0.00000 -0.00001 0.00001 0.00000 2.10087 A17 2.38350 -0.00000 0.00005 -0.00004 0.00001 2.38351 A18 2.07702 -0.00000 0.00003 -0.00003 -0.00000 2.07702 A19 1.82265 0.00001 -0.00009 0.00008 -0.00001 1.82264 A20 1.93620 -0.00000 0.00011 -0.00009 0.00002 1.93622 A21 2.23959 0.00001 -0.00004 0.00005 0.00001 2.23960 A22 2.10739 -0.00000 -0.00007 0.00004 -0.00003 2.10736 A23 1.85674 0.00000 -0.00008 0.00006 -0.00002 1.85672 A24 2.07901 -0.00001 0.00013 -0.00012 0.00000 2.07902 A25 2.25592 0.00001 -0.00006 0.00010 0.00003 2.25596 A26 1.94404 -0.00001 0.00003 -0.00003 0.00000 1.94405 A27 1.86495 0.00000 0.00003 -0.00002 0.00001 1.86496 A28 2.22308 0.00001 -0.00002 0.00004 0.00002 2.22309 A29 2.19511 -0.00001 -0.00001 -0.00002 -0.00003 2.19508 A30 1.98479 -0.00000 0.00000 -0.00001 -0.00001 1.98478 A31 2.15092 -0.00000 0.00001 -0.00002 -0.00000 2.15091 A32 2.16952 0.00003 -0.00000 0.00002 0.00002 2.16954 A33 1.96274 -0.00003 -0.00001 -0.00000 -0.00002 1.96272 A34 2.20929 0.00000 -0.00000 0.00001 0.00000 2.20929 A35 2.03353 0.00001 -0.00000 0.00001 0.00001 2.03354 A36 2.04035 -0.00002 0.00001 -0.00002 -0.00001 2.04033 A37 2.03792 0.00001 0.00004 -0.00005 -0.00000 2.03791 A38 2.15566 0.00003 -0.00001 0.00003 0.00003 2.15569 A39 2.11869 -0.00003 0.00003 -0.00006 -0.00003 2.11866 A40 2.00883 0.00000 -0.00003 0.00003 -0.00000 2.00883 A41 2.13425 0.00001 0.00003 -0.00002 0.00001 2.13426 A42 2.11634 -0.00002 -0.00002 -0.00000 -0.00002 2.11632 A43 2.03246 0.00001 -0.00002 0.00002 0.00000 2.03246 A44 1.91609 -0.00002 -0.00007 -0.00001 -0.00008 1.91601 A45 1.91086 0.00000 0.00004 -0.00003 0.00000 1.91087 A46 1.91898 0.00001 0.00007 0.00001 0.00008 1.91906 A47 1.91142 0.00000 0.00001 0.00000 0.00001 1.91144 A48 1.89580 0.00000 -0.00003 0.00003 0.00000 1.89581 A49 1.91058 -0.00000 -0.00002 0.00000 -0.00002 1.91056 A50 1.92612 -0.00000 0.00003 -0.00004 -0.00001 1.92611 A51 1.92751 -0.00000 -0.00004 0.00003 -0.00000 1.92751 A52 1.92456 -0.00000 0.00002 -0.00004 -0.00001 1.92455 A53 1.89323 0.00000 -0.00001 0.00002 0.00001 1.89324 A54 1.89601 0.00000 -0.00000 0.00001 0.00001 1.89602 A55 1.89562 0.00000 -0.00001 0.00002 0.00001 1.89563 D1 0.98607 0.00000 0.00014 0.00000 0.00015 0.98622 D2 3.08124 0.00000 0.00014 0.00001 0.00014 3.08138 D3 -1.10538 0.00000 0.00011 0.00003 0.00014 -1.10525 D4 -3.13126 0.00000 0.00023 -0.00007 0.00016 -3.13110 D5 -1.03609 0.00000 0.00022 -0.00007 0.00015 -1.03594 D6 1.06047 0.00000 0.00020 -0.00005 0.00015 1.06062 D7 -1.08186 -0.00000 0.00030 -0.00009 0.00021 -1.08165 D8 1.01331 -0.00000 0.00029 -0.00008 0.00021 1.01352 D9 3.10987 -0.00000 0.00027 -0.00006 0.00020 3.11007 D10 1.16229 -0.00000 0.00015 -0.00010 0.00005 1.16234 D11 -1.00707 0.00001 0.00003 0.00001 0.00004 -1.00702 D12 -3.00985 0.00000 0.00001 0.00001 0.00002 -3.00983 D13 -1.07621 -0.00001 0.00088 -0.00043 0.00045 -1.07577 D14 2.17298 0.00000 -0.00036 0.00028 -0.00008 2.17290 D15 1.10282 -0.00000 0.00086 -0.00042 0.00043 1.10325 D16 -1.93117 0.00001 -0.00038 0.00029 -0.00009 -1.93126 D17 3.10951 0.00000 0.00085 -0.00044 0.00041 3.10993 D18 0.07552 0.00001 -0.00039 0.00027 -0.00011 0.07541 D19 -3.13207 0.00000 -0.00002 0.00014 0.00012 -3.13195 D20 0.00346 -0.00000 -0.00012 0.00002 -0.00011 0.00335 D21 0.00794 0.00001 0.00007 0.00007 0.00014 0.00808 D22 -3.13972 0.00000 -0.00003 -0.00005 -0.00008 -3.13980 D23 0.00071 0.00001 0.00011 -0.00010 0.00001 0.00072 D24 3.13502 0.00001 0.00005 0.00001 0.00006 3.13508 D25 -3.13946 0.00000 0.00003 -0.00004 -0.00002 -3.13948 D26 -0.00515 0.00000 -0.00004 0.00007 0.00003 -0.00512 D27 -3.14143 0.00000 -0.00006 -0.00011 -0.00017 3.14158 D28 0.00226 -0.00000 -0.00003 -0.00015 -0.00018 0.00208 D29 0.00564 0.00001 0.00003 -0.00000 0.00003 0.00567 D30 -3.13386 -0.00000 0.00006 -0.00005 0.00002 -3.13384 D31 3.13098 -0.00000 0.00010 0.00006 0.00016 3.13114 D32 -0.00002 0.00000 0.00012 0.00007 0.00019 0.00017 D33 -0.01492 -0.00000 0.00003 -0.00003 0.00000 -0.01492 D34 3.13726 -0.00000 0.00005 -0.00001 0.00004 3.13730 D35 0.00582 -0.00001 -0.00008 0.00003 -0.00005 0.00578 D36 -3.13768 0.00000 -0.00011 0.00007 -0.00004 -3.13772 D37 -3.06818 0.00001 -0.00092 0.00053 -0.00039 -3.06858 D38 -0.01602 0.00000 0.00010 -0.00005 0.00005 -0.01597 D39 3.06025 -0.00000 0.00109 -0.00062 0.00046 3.06072 D40 -0.09171 -0.00001 0.00107 -0.00064 0.00043 -0.09128 D41 0.01959 0.00000 -0.00008 0.00005 -0.00003 0.01956 D42 -3.13237 -0.00000 -0.00010 0.00004 -0.00006 -3.13243 D43 -0.00776 -0.00000 -0.00008 -0.00007 -0.00015 -0.00791 D44 -3.13687 0.00000 -0.00005 -0.00006 -0.00011 -3.13697 D45 0.01192 0.00001 0.00005 -0.00001 0.00003 0.01195 D46 -3.13460 -0.00003 0.00010 -0.00016 -0.00006 -3.13466 D47 -0.00931 -0.00001 -0.00008 0.00011 0.00003 -0.00928 D48 3.13958 -0.00001 -0.00001 -0.00000 -0.00002 3.13957 D49 3.13669 0.00002 -0.00012 0.00024 0.00012 3.13680 D50 0.00240 0.00002 -0.00006 0.00013 0.00007 0.00247 D51 0.08655 0.00002 0.00027 0.00060 0.00087 0.08742 D52 -3.05950 -0.00001 0.00031 0.00047 0.00079 -3.05872 D53 -3.12500 0.00002 0.00011 0.00024 0.00035 -3.12466 D54 0.01860 0.00003 0.00004 0.00030 0.00034 0.01894 D55 0.00374 0.00000 -0.00049 0.00032 -0.00017 0.00357 D56 -3.11922 0.00000 0.00003 0.00034 0.00037 -3.11885 D57 -3.13975 -0.00000 -0.00042 0.00026 -0.00016 -3.13991 D58 0.02048 -0.00000 0.00010 0.00028 0.00037 0.02085 D59 2.13539 0.00001 0.00110 0.00044 0.00154 2.13693 D60 0.03652 0.00001 0.00111 0.00046 0.00157 0.03809 D61 -2.06311 0.00001 0.00107 0.00047 0.00154 -2.06156 D62 -1.02399 0.00001 0.00061 0.00042 0.00103 -1.02296 D63 -3.12286 0.00001 0.00062 0.00044 0.00106 -3.12180 D64 1.06070 0.00001 0.00058 0.00045 0.00103 1.06173 D65 -2.11424 0.00000 -0.00061 0.00005 -0.00055 -2.11479 D66 2.07573 -0.00000 -0.00059 0.00003 -0.00056 2.07517 D67 -0.01946 -0.00000 -0.00057 0.00001 -0.00056 -0.02002 D68 1.04495 0.00000 -0.00012 0.00007 -0.00005 1.04490 D69 -1.04827 -0.00000 -0.00010 0.00005 -0.00005 -1.04832 D70 3.13973 -0.00000 -0.00008 0.00003 -0.00005 3.13968 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004592 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-5.415048D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.837379 -4.734667 0.623805 2 6 0 7.514088 -5.738586 1.544231 3 8 0 6.176013 -5.357792 -0.427069 4 6 0 4.496258 -0.838597 2.444786 5 6 0 4.778508 -2.221793 2.188079 6 6 0 4.185664 -3.467698 2.504176 7 7 0 4.871458 -4.444400 2.008558 8 7 0 5.928867 -3.882485 1.364506 9 6 0 5.893410 -2.550648 1.440978 10 7 0 6.796446 -1.701777 0.894037 11 6 0 6.538349 -0.451717 1.117012 12 7 0 5.469785 -0.029513 1.844120 13 1 0 7.565602 -4.077644 0.178180 14 1 0 8.193362 -6.352705 0.964433 15 1 0 8.073212 -5.228766 2.320823 16 1 0 6.779045 -6.379028 2.016915 17 1 0 5.447990 -5.856181 -0.075037 18 7 0 7.302611 0.587410 0.659103 19 1 0 3.294781 -3.655047 3.067655 20 1 0 5.362379 0.955477 1.958243 21 8 0 3.595885 -0.345719 3.061926 22 6 0 8.281888 0.287396 -0.117238 23 7 0 9.116986 1.184309 -0.621737 24 1 0 8.477346 -0.731972 -0.405638 25 6 0 8.998748 2.601614 -0.333747 26 6 0 10.188315 0.794719 -1.514851 27 1 0 9.920839 2.964743 0.107270 28 1 0 8.184985 2.761899 0.351602 29 1 0 8.813092 3.151474 -1.250423 30 1 0 11.148151 1.086902 -1.102778 31 1 0 10.068959 1.273317 -2.481030 32 1 0 10.185597 -0.276526 -1.657888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520846 0.000000 3 O 1.389254 2.412773 0.000000 4 C 4.896548 5.824791 5.611796 0.000000 5 C 3.605612 4.501752 4.315844 1.434851 0.000000 6 C 3.488926 4.142081 4.015737 2.648050 1.415507 7 N 2.422115 2.978928 2.910056 3.651423 2.231781 8 N 1.449223 2.447516 2.333956 3.533360 2.181627 9 C 2.515708 3.577738 3.383714 2.427093 1.381778 10 N 3.045180 4.151336 3.936585 2.905300 2.452965 11 C 4.321613 5.393104 5.156069 2.466332 2.716137 12 N 5.049550 6.071459 5.835033 1.401132 2.324277 13 H 1.077298 2.151158 1.983952 5.004978 3.905351 14 H 2.138402 1.083846 2.644962 6.801868 5.497542 15 H 2.156685 1.084265 3.341695 5.664235 4.462576 16 H 2.155941 1.083460 2.716547 6.007543 4.616713 17 H 1.917440 2.627664 0.949913 5.694862 4.333437 18 N 5.342489 6.391119 6.147716 3.619085 4.074370 19 H 4.437114 4.946160 4.838794 3.124724 2.242613 20 H 6.027777 7.043560 6.797726 2.050754 3.238638 21 O 5.976168 6.836572 6.629556 1.197690 2.383665 22 C 5.277960 6.297813 6.033146 4.707741 4.887146 23 N 6.463920 7.428807 7.175396 5.903121 6.190234 24 H 4.446438 5.458575 5.166701 4.897483 4.756925 25 C 7.707752 8.676978 8.445631 6.310920 6.887329 26 C 6.810046 7.693735 7.425310 7.123620 7.216443 27 H 8.309960 9.143590 9.141872 7.025343 7.594307 28 H 7.621591 8.609920 8.400695 5.563425 6.309828 29 H 8.343105 9.409074 8.946491 6.943363 7.548057 30 H 7.446778 8.173149 8.167792 7.780773 7.896174 31 H 7.495264 8.479203 7.958982 7.731678 7.874341 32 H 6.024260 6.872018 6.588698 7.036791 6.914632 6 7 8 9 10 6 C 0.000000 7 N 1.292245 0.000000 8 N 2.123595 1.359656 0.000000 9 C 2.210829 2.225495 1.334502 0.000000 10 N 3.539380 3.531249 2.393643 1.354697 0.000000 11 C 4.068845 4.417567 3.493264 2.219553 1.295755 12 N 3.729042 4.458280 3.909754 2.588069 2.336483 13 H 4.148045 3.277683 2.030852 2.592798 2.597844 14 H 5.172593 3.970752 3.374904 4.469062 4.856693 15 H 4.271769 3.311189 2.706516 3.563423 4.013167 16 H 3.929235 2.716936 2.716830 3.971466 4.810181 17 H 3.735058 2.582031 2.489780 3.663775 4.473982 18 N 5.437238 5.748969 4.729136 3.527688 2.356220 19 H 1.070644 2.056860 3.144972 3.258626 4.560870 20 H 4.609466 5.422381 4.907068 3.583639 3.201575 21 O 3.225783 4.419938 4.564291 3.573206 4.096612 22 C 6.144233 6.208054 5.012004 4.023352 2.680676 23 N 7.465283 7.524980 6.307271 5.347537 4.001496 24 H 5.862572 5.710770 4.421978 3.659822 2.335615 25 C 8.249614 8.495130 7.372366 6.272048 4.987660 26 C 8.387646 8.254196 6.950528 6.194725 4.851804 27 H 8.945037 9.165508 8.025024 6.958340 5.670735 28 H 7.709476 8.102821 7.089703 5.887378 4.706026 29 H 8.906377 9.157224 8.039477 6.948553 5.676232 30 H 9.068116 8.925951 7.617298 6.878574 5.540878 31 H 9.052219 8.936594 7.649236 6.887675 5.563416 32 H 7.969037 7.684665 6.344884 5.761725 4.475489 11 12 13 14 15 11 C 0.000000 12 N 1.359695 0.000000 13 H 3.883813 4.853366 0.000000 14 H 6.130580 6.940783 2.487605 0.000000 15 H 5.159958 5.834150 2.484687 1.765636 0.000000 16 H 6.000065 6.485395 3.048933 1.763152 1.757934 17 H 5.640753 6.134631 2.776976 2.977264 3.609098 18 N 1.368781 2.268064 4.697145 7.003703 6.097790 19 H 4.958534 4.401383 5.173738 5.974696 5.086035 20 H 2.017615 0.997380 5.775389 7.900104 6.762022 21 O 3.528742 2.257108 6.164568 7.849850 6.666321 22 C 2.260440 3.443150 4.433273 6.728208 6.034545 23 N 3.514143 4.566826 5.543898 7.757293 7.132718 24 H 2.481272 3.821031 3.516481 5.792269 5.274284 25 C 4.181040 4.911163 6.850435 9.083708 8.319748 26 C 4.669321 5.850348 5.786614 7.823833 7.447713 27 H 4.912536 5.638626 7.426128 9.514922 8.686031 28 H 3.691150 4.170360 6.869720 9.135187 8.230496 29 H 4.874648 5.556310 7.473773 9.778501 9.139456 30 H 5.342760 6.494185 6.414674 8.267521 7.814343 31 H 5.327932 6.446448 6.478501 8.575855 8.325737 32 H 4.586194 5.879112 4.968301 6.911261 6.694550 16 17 18 19 20 16 H 0.000000 17 H 2.534037 0.000000 18 N 7.116813 6.745253 0.000000 19 H 4.545791 4.399752 6.313657 0.000000 20 H 7.470298 7.109166 2.363840 5.173266 0.000000 21 O 6.901113 6.605756 4.514876 3.323002 2.455958 22 C 7.159215 6.765818 1.285184 7.110389 3.643829 23 N 8.344611 7.957946 2.299738 8.421938 4.561330 24 H 6.375126 5.961862 2.062630 6.889637 4.258924 25 C 9.544874 9.176552 2.814187 9.124175 4.602843 26 C 8.692477 8.293263 3.618886 9.397903 5.947931 27 H 10.041099 9.891830 3.579294 9.822939 5.314396 28 H 9.397153 9.052318 2.366758 8.512827 3.716390 29 H 10.278294 9.687274 3.535855 9.768637 5.198592 30 H 9.195743 9.041818 4.259330 10.077401 6.546929 31 H 9.466437 8.830169 4.240706 10.048192 6.477659 32 H 7.896158 7.488851 3.798215 9.012685 6.152858 21 22 23 24 25 21 O 0.000000 22 C 5.697942 0.000000 23 N 6.811235 1.325278 0.000000 24 H 6.000154 1.077260 2.031741 0.000000 25 C 7.029104 2.432359 1.451093 3.374881 0.000000 26 C 8.106023 2.417677 1.448163 2.547265 2.464740 27 H 7.726201 3.147181 2.085084 4.001556 1.084716 28 H 6.169520 2.520391 2.074803 3.586924 1.075921 29 H 7.618790 3.125577 2.087424 3.988426 1.084947 30 H 8.742647 3.134639 2.089622 3.305678 2.739652 31 H 8.674464 3.123007 2.090728 3.295705 2.742362 32 H 8.105907 2.513108 2.085563 2.166491 3.383141 26 27 28 29 30 26 C 0.000000 27 H 2.722466 0.000000 28 H 3.371465 1.764663 0.000000 29 H 2.741433 1.762187 1.764305 0.000000 30 H 1.084647 2.548881 3.701512 3.120378 0.000000 31 H 1.084806 3.095506 3.713360 2.572755 1.760394 32 H 1.080756 3.700229 4.156023 3.714967 1.758861 31 32 31 H 0.000000 32 H 1.758744 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290291 -2.060752 0.028529 2 6 0 3.054451 -2.637630 -1.153099 3 8 0 2.814003 -2.486290 1.242888 4 6 0 0.782205 2.597742 0.011361 5 6 0 1.701982 1.496476 0.006972 6 6 0 3.107581 1.331096 0.031478 7 7 0 3.425601 0.078745 0.012048 8 7 0 2.256070 -0.613238 -0.032939 9 6 0 1.204110 0.207831 -0.021816 10 7 0 -0.096303 -0.170920 -0.047802 11 6 0 -0.928744 0.821981 -0.034699 12 7 0 -0.536033 2.123530 -0.011872 13 1 0 1.262830 -2.384105 0.010215 14 1 0 3.053451 -3.719321 -1.084799 15 1 0 2.592501 -2.341663 -2.088319 16 1 0 4.079673 -2.287195 -1.152539 17 1 0 3.683583 -2.117755 1.344608 18 7 0 -2.290789 0.686987 -0.047780 19 1 0 3.864552 2.087554 0.063812 20 1 0 -1.257210 2.812460 -0.005128 21 8 0 1.001997 3.774903 0.032471 22 6 0 -2.754518 -0.509381 0.025412 23 7 0 -4.048466 -0.795106 0.004857 24 1 0 -2.099909 -1.360645 0.110991 25 6 0 -5.067300 0.231992 -0.107923 26 6 0 -4.518435 -2.160166 0.118508 27 1 0 -5.686194 0.041125 -0.978067 28 1 0 -4.597047 1.194775 -0.205483 29 1 0 -5.698652 0.225702 0.774383 30 1 0 -5.106225 -2.430583 -0.752030 31 1 0 -5.138503 -2.275070 1.001184 32 1 0 -3.681146 -2.839300 0.194379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5840998 0.2572029 0.1855153 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8460743219 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 0.000008 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268270197 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005517 -0.000046578 -0.000055273 2 6 -0.000000308 0.000010990 0.000003400 3 8 -0.000011037 -0.000006388 0.000008972 4 6 0.000024509 -0.000015703 -0.000020312 5 6 0.000012308 -0.000028894 0.000006798 6 6 -0.000026884 -0.000007745 -0.000016274 7 7 -0.000009243 0.000013290 0.000020018 8 7 0.000031854 0.000025493 0.000045307 9 6 -0.000026325 -0.000009353 -0.000005434 10 7 0.000029899 -0.000004596 0.000008737 11 6 -0.000013335 0.000022242 -0.000062716 12 7 0.000015468 0.000007119 0.000010386 13 1 0.000003808 0.000007775 0.000007096 14 1 -0.000000782 -0.000000971 0.000002295 15 1 0.000002188 0.000000426 -0.000000336 16 1 0.000000406 0.000000778 -0.000001977 17 1 0.000007865 0.000007784 -0.000008798 18 7 -0.000024592 -0.000021276 0.000014548 19 1 -0.000001794 -0.000002086 0.000005010 20 1 0.000011298 0.000007749 -0.000004340 21 8 -0.000042571 0.000023664 0.000030614 22 6 0.000011613 0.000009188 0.000013099 23 7 0.000018889 0.000011972 0.000002892 24 1 -0.000019121 0.000000204 -0.000004467 25 6 0.000008258 0.000011222 -0.000007699 26 6 0.000011711 -0.000002642 -0.000004815 27 1 -0.000003298 -0.000008577 -0.000008187 28 1 0.000001807 0.000000088 0.000010448 29 1 -0.000012987 0.000001345 0.000004445 30 1 -0.000004938 -0.000000591 0.000003349 31 1 -0.000000213 -0.000000626 0.000000491 32 1 0.000000030 -0.000005304 0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062716 RMS 0.000016940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057516 RMS 0.000010132 Search for a local minimum. Step number 58 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 DE= -7.60D-08 DEPred=-5.42D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.88D-03 DXMaxT set to 9.17D-01 ITU= 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.00172 0.00214 0.00289 0.00565 Eigenvalues --- 0.00610 0.00892 0.01209 0.01323 0.01435 Eigenvalues --- 0.01805 0.01890 0.02145 0.02212 0.02590 Eigenvalues --- 0.03210 0.04525 0.05297 0.05503 0.05522 Eigenvalues --- 0.06314 0.06374 0.06500 0.07435 0.07478 Eigenvalues --- 0.07602 0.07653 0.07967 0.08464 0.09342 Eigenvalues --- 0.15406 0.15779 0.15867 0.15916 0.15992 Eigenvalues --- 0.16065 0.16177 0.16268 0.16301 0.16503 Eigenvalues --- 0.16557 0.17595 0.17772 0.20427 0.22183 Eigenvalues --- 0.23216 0.24024 0.24478 0.24813 0.25212 Eigenvalues --- 0.25367 0.26137 0.26580 0.28004 0.28209 Eigenvalues --- 0.30683 0.33354 0.33516 0.33713 0.33801 Eigenvalues --- 0.33840 0.33986 0.34007 0.34081 0.34128 Eigenvalues --- 0.34141 0.34364 0.34745 0.36022 0.36332 Eigenvalues --- 0.36940 0.37521 0.37909 0.39300 0.39799 Eigenvalues --- 0.43824 0.45362 0.47032 0.48193 0.49052 Eigenvalues --- 0.49368 0.50501 0.51358 0.53748 0.64438 Eigenvalues --- 0.67836 0.70749 0.73573 0.85070 1.00066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.98239554D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00275984 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87398 -0.00000 0.00002 -0.00002 -0.00000 2.87398 R2 2.62531 0.00000 0.00003 -0.00003 0.00001 2.62532 R3 2.73863 0.00004 -0.00011 0.00004 -0.00007 2.73856 R4 2.03580 0.00000 -0.00002 -0.00000 -0.00002 2.03577 R5 2.04817 -0.00000 -0.00001 0.00001 -0.00001 2.04817 R6 2.04896 0.00000 0.00000 -0.00001 -0.00000 2.04896 R7 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04745 R8 1.79508 -0.00001 0.00004 0.00002 0.00006 1.79513 R9 2.71147 0.00002 0.00006 0.00002 0.00007 2.71155 R10 2.64775 0.00002 -0.00001 -0.00002 -0.00003 2.64773 R11 2.26331 0.00006 -0.00000 0.00001 0.00000 2.26331 R12 2.67492 0.00000 0.00001 0.00000 0.00001 2.67493 R13 2.61118 0.00001 -0.00009 -0.00003 -0.00011 2.61107 R14 2.44199 -0.00001 0.00000 -0.00001 -0.00000 2.44198 R15 2.02322 0.00000 -0.00001 0.00000 -0.00001 2.02322 R16 2.56938 0.00002 -0.00002 0.00002 0.00000 2.56938 R17 2.52184 -0.00000 0.00003 -0.00000 0.00002 2.52187 R18 2.56001 0.00003 0.00001 0.00001 0.00002 2.56002 R19 2.44862 0.00002 -0.00000 0.00000 0.00000 2.44862 R20 2.56945 -0.00000 -0.00000 0.00003 0.00003 2.56948 R21 2.58662 -0.00002 -0.00001 -0.00001 -0.00002 2.58660 R22 1.88477 0.00001 0.00001 0.00000 0.00001 1.88478 R23 2.42865 -0.00000 0.00001 -0.00001 -0.00001 2.42864 R24 2.50441 0.00002 0.00003 0.00003 0.00006 2.50447 R25 2.03573 -0.00000 0.00000 -0.00000 0.00000 2.03573 R26 2.74217 0.00000 0.00001 0.00001 0.00003 2.74220 R27 2.73663 0.00001 0.00002 0.00002 0.00004 2.73668 R28 2.04982 -0.00001 -0.00002 -0.00002 -0.00005 2.04977 R29 2.03320 0.00001 -0.00000 0.00001 0.00000 2.03320 R30 2.05025 -0.00000 0.00002 0.00002 0.00003 2.05029 R31 2.04969 -0.00000 -0.00001 -0.00001 -0.00002 2.04966 R32 2.04999 -0.00000 0.00000 0.00001 0.00001 2.05000 R33 2.04233 0.00000 -0.00000 0.00000 -0.00000 2.04233 A1 1.95362 0.00001 -0.00005 0.00001 -0.00004 1.95359 A2 1.93668 -0.00001 0.00003 -0.00003 -0.00000 1.93668 A3 1.93067 -0.00000 0.00000 0.00000 0.00000 1.93067 A4 1.93042 0.00000 0.00002 -0.00001 0.00002 1.93044 A5 1.85715 0.00000 -0.00008 0.00001 -0.00007 1.85708 A6 1.85100 -0.00000 0.00008 0.00002 0.00010 1.85110 A7 1.90618 0.00000 -0.00005 0.00001 -0.00003 1.90615 A8 1.93108 0.00000 0.00001 -0.00002 -0.00001 1.93107 A9 1.93089 -0.00000 0.00005 -0.00002 0.00004 1.93093 A10 1.90327 -0.00000 0.00001 0.00001 0.00003 1.90330 A11 1.90037 -0.00000 0.00001 0.00001 0.00002 1.90039 A12 1.89158 0.00000 -0.00004 -0.00000 -0.00004 1.89153 A13 1.89638 0.00001 -0.00002 0.00001 -0.00001 1.89637 A14 1.92121 0.00000 -0.00002 0.00000 -0.00002 1.92119 A15 2.26110 -0.00000 0.00001 -0.00002 -0.00001 2.26109 A16 2.10087 -0.00000 0.00001 0.00002 0.00003 2.10090 A17 2.38351 -0.00000 0.00002 -0.00000 0.00002 2.38354 A18 2.07702 -0.00001 -0.00001 -0.00000 -0.00001 2.07701 A19 1.82264 0.00001 -0.00002 0.00000 -0.00002 1.82262 A20 1.93622 -0.00001 0.00004 -0.00000 0.00003 1.93625 A21 2.23960 0.00001 0.00002 0.00000 0.00002 2.23962 A22 2.10736 0.00000 -0.00006 0.00000 -0.00005 2.10731 A23 1.85672 0.00001 -0.00005 0.00000 -0.00004 1.85667 A24 2.07902 0.00000 0.00001 -0.00002 -0.00001 2.07900 A25 2.25596 0.00001 0.00007 0.00001 0.00008 2.25603 A26 1.94405 -0.00001 0.00001 -0.00002 -0.00001 1.94404 A27 1.86496 -0.00000 0.00002 0.00001 0.00003 1.86500 A28 2.22309 0.00000 0.00003 0.00001 0.00005 2.22314 A29 2.19508 -0.00000 -0.00005 -0.00003 -0.00008 2.19500 A30 1.98478 -0.00000 -0.00002 -0.00000 -0.00002 1.98476 A31 2.15091 0.00000 -0.00000 -0.00001 -0.00001 2.15090 A32 2.16954 0.00002 0.00003 0.00001 0.00005 2.16959 A33 1.96272 -0.00002 -0.00003 -0.00000 -0.00004 1.96269 A34 2.20929 0.00000 0.00001 0.00000 0.00001 2.20931 A35 2.03354 0.00001 0.00002 0.00002 0.00003 2.03357 A36 2.04033 -0.00001 -0.00002 -0.00002 -0.00004 2.04029 A37 2.03791 0.00000 -0.00001 -0.00000 -0.00001 2.03790 A38 2.15569 0.00002 0.00005 -0.00002 0.00003 2.15572 A39 2.11866 -0.00002 -0.00005 -0.00003 -0.00008 2.11858 A40 2.00883 0.00000 -0.00000 0.00005 0.00005 2.00888 A41 2.13426 -0.00000 0.00003 -0.00003 0.00000 2.13426 A42 2.11632 -0.00001 -0.00005 0.00001 -0.00004 2.11628 A43 2.03246 0.00001 0.00000 0.00000 0.00000 2.03246 A44 1.91601 -0.00001 -0.00016 -0.00012 -0.00028 1.91573 A45 1.91087 -0.00000 0.00001 -0.00001 -0.00000 1.91087 A46 1.91906 0.00001 0.00015 0.00012 0.00028 1.91934 A47 1.91144 0.00000 0.00003 0.00003 0.00006 1.91149 A48 1.89581 0.00000 0.00001 0.00001 0.00002 1.89583 A49 1.91056 -0.00000 -0.00004 -0.00003 -0.00007 1.91050 A50 1.92611 -0.00001 -0.00001 -0.00002 -0.00004 1.92608 A51 1.92751 0.00000 -0.00001 0.00002 0.00001 1.92752 A52 1.92455 -0.00000 -0.00003 0.00002 -0.00001 1.92453 A53 1.89324 0.00000 0.00002 -0.00001 0.00001 1.89326 A54 1.89602 0.00000 0.00001 -0.00000 0.00001 1.89603 A55 1.89563 0.00000 0.00002 -0.00001 0.00001 1.89564 D1 0.98622 0.00000 0.00030 -0.00008 0.00022 0.98644 D2 3.08138 0.00000 0.00029 -0.00006 0.00023 3.08161 D3 -1.10525 0.00000 0.00028 -0.00009 0.00019 -1.10505 D4 -3.13110 0.00000 0.00031 -0.00010 0.00021 -3.13089 D5 -1.03594 0.00000 0.00030 -0.00009 0.00022 -1.03572 D6 1.06062 0.00000 0.00030 -0.00011 0.00018 1.06080 D7 -1.08165 -0.00001 0.00043 -0.00010 0.00033 -1.08132 D8 1.01352 -0.00000 0.00042 -0.00008 0.00034 1.01385 D9 3.11007 -0.00000 0.00041 -0.00011 0.00030 3.11038 D10 1.16234 -0.00000 0.00011 0.00016 0.00027 1.16261 D11 -1.00702 0.00000 0.00009 0.00020 0.00029 -1.00674 D12 -3.00983 0.00000 0.00003 0.00017 0.00020 -3.00963 D13 -1.07577 -0.00001 0.00089 -0.00006 0.00083 -1.07494 D14 2.17290 0.00000 -0.00016 0.00028 0.00012 2.17303 D15 1.10325 -0.00000 0.00087 -0.00008 0.00079 1.10405 D16 -1.93126 0.00001 -0.00018 0.00027 0.00008 -1.93118 D17 3.10993 -0.00000 0.00083 -0.00006 0.00077 3.11069 D18 0.07541 0.00001 -0.00022 0.00029 0.00006 0.07547 D19 -3.13195 0.00000 0.00023 0.00008 0.00031 -3.13164 D20 0.00335 -0.00000 -0.00021 -0.00006 -0.00027 0.00309 D21 0.00808 0.00000 0.00029 0.00008 0.00037 0.00845 D22 -3.13980 0.00000 -0.00016 -0.00005 -0.00021 -3.14001 D23 0.00072 0.00001 0.00001 0.00005 0.00006 0.00077 D24 3.13508 0.00001 0.00011 0.00004 0.00015 3.13523 D25 -3.13948 0.00000 -0.00004 0.00004 0.00000 -3.13948 D26 -0.00512 0.00000 0.00007 0.00004 0.00010 -0.00501 D27 3.14158 0.00001 -0.00034 -0.00010 -0.00045 3.14113 D28 0.00208 -0.00000 -0.00036 -0.00012 -0.00048 0.00159 D29 0.00567 0.00001 0.00006 0.00002 0.00008 0.00574 D30 -3.13384 -0.00000 0.00004 0.00000 0.00004 -3.13380 D31 3.13114 -0.00000 0.00032 0.00004 0.00036 3.13150 D32 0.00017 -0.00000 0.00039 0.00009 0.00047 0.00064 D33 -0.01492 -0.00000 0.00000 -0.00005 -0.00005 -0.01497 D34 3.13730 -0.00000 0.00007 -0.00001 0.00006 3.13736 D35 0.00578 -0.00001 -0.00009 0.00002 -0.00007 0.00571 D36 -3.13772 0.00000 -0.00007 0.00004 -0.00003 -3.13775 D37 -3.06858 0.00001 -0.00078 0.00023 -0.00056 -3.06913 D38 -0.01597 0.00000 0.00009 -0.00006 0.00003 -0.01594 D39 3.06072 -0.00001 0.00093 -0.00025 0.00068 3.06139 D40 -0.09128 -0.00001 0.00086 -0.00029 0.00057 -0.09071 D41 0.01956 0.00000 -0.00006 0.00007 0.00001 0.01958 D42 -3.13243 -0.00000 -0.00013 0.00003 -0.00010 -3.13253 D43 -0.00791 -0.00000 -0.00030 -0.00008 -0.00038 -0.00829 D44 -3.13697 0.00000 -0.00021 -0.00003 -0.00025 -3.13722 D45 0.01195 0.00001 0.00006 0.00006 0.00012 0.01208 D46 -3.13466 -0.00002 -0.00012 -0.00001 -0.00014 -3.13480 D47 -0.00928 -0.00001 0.00007 -0.00005 0.00001 -0.00926 D48 3.13957 -0.00001 -0.00003 -0.00005 -0.00008 3.13949 D49 3.13680 0.00002 0.00023 0.00001 0.00025 3.13705 D50 0.00247 0.00002 0.00013 0.00002 0.00015 0.00262 D51 0.08742 0.00001 0.00174 0.00060 0.00235 0.08977 D52 -3.05872 -0.00001 0.00157 0.00054 0.00211 -3.05660 D53 -3.12466 0.00001 0.00069 0.00045 0.00114 -3.12351 D54 0.01894 0.00002 0.00068 0.00041 0.00109 0.02003 D55 0.00357 0.00001 -0.00034 -0.00022 -0.00056 0.00301 D56 -3.11885 0.00001 0.00073 0.00084 0.00158 -3.11728 D57 -3.13991 -0.00000 -0.00032 -0.00019 -0.00052 -3.14043 D58 0.02085 -0.00000 0.00075 0.00088 0.00162 0.02247 D59 2.13693 0.00001 0.00308 0.00307 0.00616 2.14309 D60 0.03809 0.00001 0.00314 0.00312 0.00626 0.04436 D61 -2.06156 0.00001 0.00309 0.00309 0.00618 -2.05539 D62 -1.02296 0.00001 0.00206 0.00206 0.00412 -1.01885 D63 -3.12180 0.00001 0.00212 0.00210 0.00422 -3.11758 D64 1.06173 0.00001 0.00207 0.00207 0.00413 1.06586 D65 -2.11479 0.00000 -0.00111 -0.00071 -0.00182 -2.11661 D66 2.07517 0.00000 -0.00112 -0.00070 -0.00182 2.07335 D67 -0.02002 -0.00000 -0.00112 -0.00071 -0.00183 -0.02185 D68 1.04490 0.00000 -0.00010 0.00030 0.00020 1.04510 D69 -1.04832 -0.00000 -0.00011 0.00031 0.00020 -1.04812 D70 3.13968 -0.00000 -0.00011 0.00029 0.00018 3.13986 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015424 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-1.491408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.838405 -4.734776 0.624900 2 6 0 7.513833 -5.738765 1.546189 3 8 0 6.178339 -5.357877 -0.426811 4 6 0 4.495483 -0.838603 2.443380 5 6 0 4.778176 -2.221861 2.187277 6 6 0 4.185191 -3.467787 2.503051 7 7 0 4.871308 -4.444501 2.007910 8 7 0 5.929042 -3.882544 1.364423 9 6 0 5.893447 -2.550694 1.440830 10 7 0 6.796848 -1.701860 0.894407 11 6 0 6.538427 -0.451778 1.116889 12 7 0 5.469291 -0.029547 1.843169 13 1 0 7.567263 -4.077897 0.180130 14 1 0 8.193946 -6.352781 0.967270 15 1 0 8.071821 -5.228999 2.323629 16 1 0 6.778164 -6.379284 2.017798 17 1 0 5.449663 -5.856023 -0.075707 18 7 0 7.302978 0.587360 0.659516 19 1 0 3.293990 -3.655179 3.066004 20 1 0 5.361740 0.955465 1.957012 21 8 0 3.594605 -0.345719 3.059780 22 6 0 8.281397 0.287573 -0.117988 23 7 0 9.117457 1.184351 -0.621210 24 1 0 8.475268 -0.731512 -0.408453 25 6 0 9.000928 2.601337 -0.330893 26 6 0 10.186543 0.795244 -1.517254 27 1 0 9.925819 2.963739 0.104764 28 1 0 8.191497 2.760787 0.359765 29 1 0 8.809519 3.152478 -1.245635 30 1 0 11.147490 1.085928 -1.106743 31 1 0 10.065553 1.275494 -2.482415 32 1 0 10.182569 -0.275770 -1.661982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520846 0.000000 3 O 1.389258 2.412747 0.000000 4 C 4.896561 5.824687 5.611937 0.000000 5 C 3.605594 4.501492 4.316076 1.434889 0.000000 6 C 3.488876 4.141592 4.016114 2.648103 1.415513 7 N 2.422074 2.978464 2.910404 3.651490 2.231810 8 N 1.449184 2.447480 2.333940 3.533386 2.181617 9 C 2.515731 3.577786 3.383715 2.427069 1.381718 10 N 3.045151 4.151565 3.936322 2.905306 2.452947 11 C 4.321586 5.393324 5.155820 2.466340 2.716139 12 N 5.049537 6.071534 5.834951 1.401116 2.324283 13 H 1.077286 2.151152 1.983894 5.005113 3.905447 14 H 2.138376 1.083843 2.644989 6.801741 5.497309 15 H 2.156676 1.084262 3.341677 5.663930 4.462014 16 H 2.155969 1.083462 2.716464 6.007570 4.616584 17 H 1.917459 2.627755 0.949943 5.694802 4.333489 18 N 5.342486 6.391441 6.147419 3.619056 4.074359 19 H 4.437048 4.945528 4.839257 3.124795 2.242625 20 H 6.027760 7.043649 6.797627 2.050764 3.238667 21 O 5.976177 6.836392 6.629760 1.197692 2.383696 22 C 5.278077 6.298841 6.032357 4.707656 4.887133 23 N 6.463972 7.429587 7.174744 5.903109 6.190254 24 H 4.446714 5.460546 5.165218 4.897255 4.756832 25 C 7.707697 8.677107 8.445430 6.311007 6.887384 26 C 6.810284 7.695540 7.423992 7.123499 7.216434 27 H 8.310824 9.144887 9.141962 7.029614 7.597733 28 H 7.621326 8.608671 8.401441 5.563953 6.310098 29 H 8.342240 9.408894 8.945375 6.938910 7.544544 30 H 7.446301 8.174224 8.165622 7.781798 7.896847 31 H 7.496215 8.481790 7.958489 7.730365 7.873620 32 H 6.024616 6.874506 6.586905 7.036599 6.914589 6 7 8 9 10 6 C 0.000000 7 N 1.292243 0.000000 8 N 2.123562 1.359659 0.000000 9 C 2.210772 2.225500 1.334515 0.000000 10 N 3.539348 3.531242 2.393613 1.354707 0.000000 11 C 4.068842 4.417583 3.493247 2.219546 1.295756 12 N 3.729055 4.458311 3.909751 2.588043 2.336489 13 H 4.148085 3.277705 2.030881 2.592947 2.597939 14 H 5.172227 3.970439 3.374847 4.469052 4.856775 15 H 4.270826 3.310347 2.706385 3.563420 4.013595 16 H 3.928842 2.716539 2.716914 3.971615 4.810474 17 H 3.735312 2.582315 2.489658 3.663609 4.473601 18 N 5.437227 5.748983 4.729126 3.527692 2.356240 19 H 1.070641 2.056824 3.144928 3.258566 4.560844 20 H 4.609510 5.422429 4.907068 3.583616 3.201567 21 O 3.225840 4.420001 4.564314 3.573175 4.096622 22 C 6.144224 6.208113 5.012085 4.023429 2.680798 23 N 7.465296 7.525026 6.307309 5.347599 4.001567 24 H 5.862493 5.710834 4.422144 3.659928 2.335833 25 C 8.249656 8.495150 7.372333 6.272070 4.987668 26 C 8.387641 8.254297 6.950689 6.194856 4.851976 27 H 8.948247 9.167991 8.026989 6.960896 5.672901 28 H 7.709689 8.102851 7.089561 5.887407 4.705964 29 H 8.903088 9.154734 8.037480 6.945988 5.674084 30 H 9.068657 8.926206 7.617386 6.878962 5.541159 31 H 9.051644 8.936529 7.649461 6.887528 5.563453 32 H 7.969004 7.684785 6.345112 5.761883 4.475709 11 12 13 14 15 11 C 0.000000 12 N 1.359711 0.000000 13 H 3.883910 4.853485 0.000000 14 H 6.130657 6.940766 2.487452 0.000000 15 H 5.160364 5.834235 2.484794 1.765647 0.000000 16 H 6.000370 6.485585 3.048948 1.763164 1.757907 17 H 5.640351 6.134353 2.776943 2.977525 3.609112 18 N 1.368772 2.268042 4.697263 7.003863 6.098395 19 H 4.958548 4.401417 5.173763 5.974220 5.084850 20 H 2.017606 0.997384 5.775497 7.900091 6.762140 21 O 3.528763 2.257113 6.164701 7.849670 6.665868 22 C 2.260422 3.443057 4.433531 6.729022 6.036388 23 N 3.514157 4.566818 5.544051 7.757867 7.134177 24 H 2.481183 3.820792 3.516987 5.793999 5.277729 25 C 4.181087 4.911268 6.850453 9.083649 8.320089 26 C 4.669317 5.850230 5.786989 7.825443 7.450901 27 H 4.915748 5.642912 7.426514 9.515296 8.688016 28 H 3.691402 4.170954 6.869464 9.133794 8.228472 29 H 4.871349 5.551857 7.473576 9.778846 9.139639 30 H 5.343457 6.495244 6.413981 8.267971 7.817000 31 H 5.327202 6.445109 6.479923 8.578684 8.329553 32 H 4.586161 5.878920 4.968841 6.913585 6.698868 16 17 18 19 20 16 H 0.000000 17 H 2.534064 0.000000 18 N 7.117197 6.744814 0.000000 19 H 4.545213 4.400113 6.313660 0.000000 20 H 7.470508 7.108871 2.363768 5.173344 0.000000 21 O 6.901064 6.605752 4.514857 3.323090 2.456002 22 C 7.160187 6.764930 1.285181 7.110368 3.643639 23 N 8.345372 7.957207 2.299781 8.421958 4.561253 24 H 6.376848 5.960337 2.062583 6.889508 4.258565 25 C 9.545082 9.176248 2.814258 9.124256 4.602944 26 C 8.694107 8.291890 3.618908 9.397862 5.947682 27 H 10.042884 9.892257 3.582488 9.826504 5.319286 28 H 9.396142 9.052994 2.367087 8.513162 3.717245 29 H 10.277689 9.685580 3.532577 9.765014 5.193361 30 H 9.196910 9.039853 4.260107 10.078064 6.548169 31 H 9.468605 8.829339 4.239940 10.047416 6.475863 32 H 7.898332 7.487048 3.798210 9.012590 6.152516 21 22 23 24 25 21 O 0.000000 22 C 5.697832 0.000000 23 N 6.811219 1.325307 0.000000 24 H 5.999862 1.077261 2.031798 0.000000 25 C 7.029234 2.432397 1.451107 3.374939 0.000000 26 C 8.105843 2.417697 1.448186 2.547329 2.464773 27 H 7.731035 3.148905 2.084876 4.002795 1.084691 28 H 6.170241 2.520538 2.074817 3.587037 1.075923 29 H 7.613758 3.123809 2.087645 3.987227 1.084965 30 H 8.743889 3.135202 2.089608 3.306276 2.739732 31 H 8.672799 3.122454 2.090760 3.295209 2.742323 32 H 8.105628 2.513111 2.085575 2.166544 3.383167 26 27 28 29 30 26 C 0.000000 27 H 2.720531 0.000000 28 H 3.371464 1.764678 0.000000 29 H 2.743452 1.762194 1.764280 0.000000 30 H 1.084636 2.546842 3.700498 3.123464 0.000000 31 H 1.084811 3.092441 3.714319 2.574941 1.760396 32 H 1.080755 3.698882 4.156020 3.716382 1.758859 31 32 31 H 0.000000 32 H 1.758756 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290344 -2.060735 0.027591 2 6 0 3.055468 -2.636720 -1.153848 3 8 0 2.813168 -2.487132 1.242037 4 6 0 0.782121 2.597734 0.012069 5 6 0 1.701956 1.496468 0.007270 6 6 0 3.107553 1.331079 0.032172 7 7 0 3.425617 0.078745 0.012551 8 7 0 2.256089 -0.613218 -0.032869 9 6 0 1.204133 0.207877 -0.021868 10 7 0 -0.096259 -0.170948 -0.048372 11 6 0 -0.928747 0.821911 -0.034986 12 7 0 -0.536078 2.123477 -0.011552 13 1 0 1.262956 -2.384227 0.008306 14 1 0 3.054278 -3.718462 -1.086409 15 1 0 2.594358 -2.339927 -2.089218 16 1 0 4.080727 -2.286390 -1.152159 17 1 0 3.682579 -2.118405 1.344787 18 7 0 -2.290778 0.686931 -0.048629 19 1 0 3.864528 2.087512 0.064884 20 1 0 -1.257313 2.812353 -0.004708 21 8 0 1.001888 3.774892 0.033713 22 6 0 -2.754568 -0.509297 0.026383 23 7 0 -4.048486 -0.795181 0.004314 24 1 0 -2.099990 -1.360293 0.114834 25 6 0 -5.067249 0.231649 -0.111679 26 6 0 -4.518563 -2.159879 0.122088 27 1 0 -5.688499 0.035624 -0.978961 28 1 0 -4.596902 1.193636 -0.216392 29 1 0 -5.696261 0.231088 0.772341 30 1 0 -5.106120 -2.432936 -0.747769 31 1 0 -5.138880 -2.272017 1.004951 32 1 0 -3.681321 -2.838808 0.200281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841081 0.2571956 0.1855159 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8436302992 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000018 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268270415 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007722 -0.000064948 -0.000069150 2 6 0.000001989 0.000013806 0.000008958 3 8 -0.000050533 -0.000028622 0.000012501 4 6 0.000031566 -0.000036523 -0.000001196 5 6 -0.000045938 -0.000005255 0.000004390 6 6 -0.000043599 -0.000012996 -0.000002131 7 7 -0.000004352 0.000036408 0.000014612 8 7 0.000029076 0.000032142 0.000072421 9 6 0.000039613 -0.000038264 -0.000034180 10 7 0.000025192 0.000020590 -0.000004984 11 6 -0.000023387 0.000015439 -0.000037195 12 7 0.000017702 0.000014343 0.000006148 13 1 0.000008543 0.000021590 0.000013957 14 1 0.000000596 -0.000003578 0.000004137 15 1 0.000008253 0.000000700 -0.000001490 16 1 0.000001114 0.000003067 -0.000008620 17 1 0.000036646 0.000021229 -0.000022039 18 7 -0.000010386 -0.000014557 -0.000002489 19 1 -0.000006260 0.000002814 0.000006581 20 1 0.000006433 0.000002741 -0.000003713 21 8 -0.000038054 0.000020325 0.000022972 22 6 0.000018394 0.000021431 0.000015090 23 7 0.000006552 -0.000007178 -0.000003410 24 1 -0.000002540 0.000000223 -0.000002172 25 6 0.000010959 -0.000006102 0.000002852 26 6 -0.000007332 0.000002283 -0.000002395 27 1 -0.000004154 -0.000003981 -0.000006335 28 1 -0.000000626 0.000000852 0.000011673 29 1 -0.000011918 -0.000001244 0.000002149 30 1 -0.000007577 0.000000223 0.000006189 31 1 0.000004912 -0.000001999 -0.000005838 32 1 0.000001391 -0.000004959 0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072421 RMS 0.000021435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062118 RMS 0.000012737 Search for a local minimum. Step number 59 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 DE= -2.18D-07 DEPred=-1.49D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.42D-02 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00165 0.00214 0.00282 0.00578 Eigenvalues --- 0.00611 0.00873 0.01195 0.01231 0.01386 Eigenvalues --- 0.01760 0.01955 0.02149 0.02218 0.02650 Eigenvalues --- 0.03207 0.04546 0.05287 0.05510 0.05522 Eigenvalues --- 0.06307 0.06407 0.06544 0.07324 0.07479 Eigenvalues --- 0.07565 0.07660 0.07893 0.08279 0.09340 Eigenvalues --- 0.15335 0.15759 0.15865 0.15926 0.15984 Eigenvalues --- 0.16052 0.16160 0.16273 0.16317 0.16536 Eigenvalues --- 0.16548 0.17655 0.17781 0.20515 0.22332 Eigenvalues --- 0.23240 0.23996 0.24500 0.25009 0.25338 Eigenvalues --- 0.25638 0.25984 0.26606 0.28073 0.28329 Eigenvalues --- 0.30455 0.33489 0.33556 0.33786 0.33814 Eigenvalues --- 0.33846 0.33988 0.34018 0.34094 0.34123 Eigenvalues --- 0.34159 0.34309 0.34778 0.35975 0.36310 Eigenvalues --- 0.36989 0.37510 0.37898 0.39237 0.39934 Eigenvalues --- 0.43893 0.45287 0.47319 0.48275 0.49064 Eigenvalues --- 0.49509 0.50871 0.51664 0.53806 0.64199 Eigenvalues --- 0.68793 0.70812 0.79070 0.85310 0.98822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.40902661D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42751 -1.42751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00308011 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87398 -0.00000 -0.00000 0.00000 0.00000 2.87399 R2 2.62532 0.00002 0.00001 -0.00004 -0.00003 2.62529 R3 2.73856 0.00006 -0.00010 0.00013 0.00002 2.73858 R4 2.03577 0.00001 -0.00003 0.00002 -0.00002 2.03576 R5 2.04817 0.00000 -0.00001 0.00000 -0.00001 2.04816 R6 2.04896 0.00000 -0.00001 0.00000 -0.00000 2.04896 R7 2.04745 -0.00001 0.00001 0.00000 0.00001 2.04745 R8 1.79513 -0.00005 0.00008 -0.00004 0.00004 1.79517 R9 2.71155 0.00000 0.00010 -0.00004 0.00006 2.71160 R10 2.64773 0.00002 -0.00004 -0.00000 -0.00004 2.64768 R11 2.26331 0.00005 0.00000 0.00000 0.00001 2.26332 R12 2.67493 0.00000 0.00002 -0.00001 0.00001 2.67494 R13 2.61107 0.00006 -0.00016 0.00008 -0.00008 2.61099 R14 2.44198 -0.00000 -0.00001 0.00000 -0.00001 2.44198 R15 2.02322 0.00001 -0.00001 0.00001 -0.00000 2.02322 R16 2.56938 0.00003 0.00001 0.00002 0.00002 2.56941 R17 2.52187 -0.00001 0.00003 -0.00003 0.00000 2.52187 R18 2.56002 0.00002 0.00003 -0.00001 0.00002 2.56004 R19 2.44862 0.00000 0.00000 0.00000 0.00000 2.44863 R20 2.56948 -0.00000 0.00004 -0.00001 0.00003 2.56951 R21 2.58660 -0.00002 -0.00003 -0.00002 -0.00004 2.58656 R22 1.88478 0.00000 0.00001 -0.00000 0.00001 1.88479 R23 2.42864 -0.00001 -0.00001 0.00002 0.00001 2.42865 R24 2.50447 -0.00002 0.00008 -0.00006 0.00002 2.50449 R25 2.03573 -0.00000 0.00000 -0.00000 0.00000 2.03573 R26 2.74220 -0.00001 0.00004 -0.00001 0.00003 2.74222 R27 2.73668 -0.00001 0.00006 -0.00004 0.00002 2.73670 R28 2.04977 -0.00001 -0.00007 -0.00000 -0.00007 2.04970 R29 2.03320 0.00001 0.00000 -0.00000 0.00000 2.03320 R30 2.05029 -0.00000 0.00005 0.00000 0.00005 2.05034 R31 2.04966 -0.00000 -0.00003 0.00000 -0.00003 2.04964 R32 2.05000 0.00000 0.00001 0.00001 0.00002 2.05002 R33 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 A1 1.95359 0.00001 -0.00005 0.00008 0.00003 1.95361 A2 1.93668 0.00000 -0.00001 -0.00007 -0.00008 1.93660 A3 1.93067 -0.00001 0.00001 0.00003 0.00003 1.93070 A4 1.93044 0.00000 0.00002 -0.00004 -0.00001 1.93042 A5 1.85708 0.00001 -0.00010 0.00010 0.00000 1.85708 A6 1.85110 -0.00001 0.00014 -0.00010 0.00004 1.85114 A7 1.90615 0.00001 -0.00005 0.00004 -0.00001 1.90614 A8 1.93107 0.00000 -0.00001 0.00000 -0.00001 1.93107 A9 1.93093 -0.00001 0.00005 -0.00005 0.00000 1.93093 A10 1.90330 -0.00001 0.00004 -0.00001 0.00003 1.90333 A11 1.90039 -0.00000 0.00003 -0.00001 0.00002 1.90040 A12 1.89153 0.00001 -0.00006 0.00003 -0.00003 1.89150 A13 1.89637 0.00001 -0.00001 0.00002 0.00000 1.89637 A14 1.92119 0.00000 -0.00002 0.00002 -0.00000 1.92119 A15 2.26109 -0.00000 -0.00001 -0.00001 -0.00002 2.26107 A16 2.10090 -0.00000 0.00004 -0.00001 0.00003 2.10092 A17 2.38354 -0.00001 0.00003 -0.00002 0.00002 2.38355 A18 2.07701 -0.00001 -0.00001 -0.00000 -0.00001 2.07700 A19 1.82262 0.00001 -0.00002 0.00002 -0.00000 1.82262 A20 1.93625 -0.00003 0.00005 -0.00004 0.00001 1.93626 A21 2.23962 0.00001 0.00003 -0.00002 0.00001 2.23963 A22 2.10731 0.00002 -0.00007 0.00006 -0.00002 2.10730 A23 1.85667 0.00004 -0.00006 0.00005 -0.00001 1.85666 A24 2.07900 0.00002 -0.00002 -0.00005 -0.00007 2.07893 A25 2.25603 -0.00001 0.00011 -0.00001 0.00010 2.25614 A26 1.94404 -0.00001 -0.00001 -0.00001 -0.00003 1.94401 A27 1.86500 -0.00001 0.00005 -0.00001 0.00004 1.86503 A28 2.22314 -0.00001 0.00006 -0.00003 0.00004 2.22317 A29 2.19500 0.00002 -0.00012 0.00004 -0.00007 2.19493 A30 1.98476 -0.00000 -0.00003 0.00001 -0.00002 1.98474 A31 2.15090 0.00001 -0.00002 0.00001 -0.00001 2.15089 A32 2.16959 -0.00001 0.00007 -0.00001 0.00005 2.16964 A33 1.96269 -0.00000 -0.00005 0.00001 -0.00005 1.96264 A34 2.20931 0.00000 0.00002 -0.00001 0.00001 2.20932 A35 2.03357 0.00001 0.00005 -0.00000 0.00004 2.03361 A36 2.04029 -0.00001 -0.00006 0.00001 -0.00005 2.04024 A37 2.03790 -0.00001 -0.00002 0.00001 -0.00001 2.03789 A38 2.15572 0.00000 0.00005 -0.00002 0.00003 2.15575 A39 2.11858 -0.00000 -0.00011 0.00004 -0.00007 2.11851 A40 2.00888 -0.00000 0.00007 -0.00003 0.00004 2.00892 A41 2.13426 -0.00002 0.00000 -0.00002 -0.00002 2.13424 A42 2.11628 -0.00000 -0.00005 0.00003 -0.00003 2.11625 A43 2.03246 0.00002 0.00000 -0.00001 -0.00000 2.03246 A44 1.91573 -0.00000 -0.00040 -0.00000 -0.00040 1.91532 A45 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A46 1.91934 0.00000 0.00039 -0.00001 0.00039 1.91972 A47 1.91149 -0.00000 0.00008 0.00001 0.00009 1.91158 A48 1.89583 0.00000 0.00003 -0.00001 0.00002 1.89584 A49 1.91050 -0.00000 -0.00010 0.00000 -0.00009 1.91040 A50 1.92608 -0.00002 -0.00005 0.00000 -0.00005 1.92603 A51 1.92752 0.00001 0.00002 0.00002 0.00004 1.92756 A52 1.92453 -0.00000 -0.00002 -0.00000 -0.00002 1.92451 A53 1.89326 0.00000 0.00002 -0.00001 0.00001 1.89327 A54 1.89603 0.00000 0.00002 0.00001 0.00002 1.89605 A55 1.89564 -0.00000 0.00002 -0.00002 -0.00000 1.89564 D1 0.98644 -0.00000 0.00031 -0.00023 0.00008 0.98652 D2 3.08161 -0.00000 0.00032 -0.00021 0.00011 3.08172 D3 -1.10505 0.00000 0.00027 -0.00021 0.00007 -1.10499 D4 -3.13089 0.00001 0.00030 -0.00028 0.00002 -3.13087 D5 -1.03572 0.00000 0.00031 -0.00026 0.00005 -1.03567 D6 1.06080 0.00001 0.00026 -0.00025 0.00001 1.06081 D7 -1.08132 -0.00001 0.00047 -0.00043 0.00004 -1.08128 D8 1.01385 -0.00001 0.00048 -0.00041 0.00007 1.01392 D9 3.11038 -0.00001 0.00043 -0.00040 0.00003 3.11041 D10 1.16261 -0.00000 0.00038 0.00019 0.00057 1.16318 D11 -1.00674 -0.00001 0.00041 0.00026 0.00067 -1.00607 D12 -3.00963 0.00000 0.00029 0.00034 0.00063 -3.00901 D13 -1.07494 -0.00002 0.00118 -0.00127 -0.00009 -1.07503 D14 2.17303 -0.00000 0.00018 -0.00028 -0.00010 2.17293 D15 1.10405 -0.00001 0.00113 -0.00125 -0.00013 1.10392 D16 -1.93118 0.00001 0.00012 -0.00026 -0.00014 -1.93131 D17 3.11069 -0.00001 0.00110 -0.00121 -0.00011 3.11058 D18 0.07547 0.00001 0.00009 -0.00021 -0.00012 0.07535 D19 -3.13164 0.00000 0.00044 -0.00020 0.00024 -3.13140 D20 0.00309 0.00000 -0.00038 0.00018 -0.00020 0.00288 D21 0.00845 -0.00000 0.00053 -0.00023 0.00029 0.00874 D22 -3.14001 0.00000 -0.00030 0.00015 -0.00015 -3.14016 D23 0.00077 0.00000 0.00008 -0.00000 0.00008 0.00085 D24 3.13523 0.00000 0.00022 -0.00017 0.00005 3.13529 D25 -3.13948 0.00000 0.00001 0.00003 0.00003 -3.13944 D26 -0.00501 0.00000 0.00015 -0.00014 0.00000 -0.00501 D27 3.14113 0.00001 -0.00064 0.00028 -0.00035 3.14078 D28 0.00159 0.00000 -0.00069 0.00031 -0.00038 0.00122 D29 0.00574 0.00001 0.00011 -0.00006 0.00005 0.00579 D30 -3.13380 -0.00000 0.00006 -0.00003 0.00003 -3.13377 D31 3.13150 -0.00001 0.00051 -0.00027 0.00024 3.13174 D32 0.00064 -0.00001 0.00067 -0.00032 0.00035 0.00100 D33 -0.01497 -0.00000 -0.00007 -0.00000 -0.00008 -0.01504 D34 3.13736 -0.00000 0.00009 -0.00005 0.00004 3.13740 D35 0.00571 -0.00001 -0.00010 0.00010 -0.00000 0.00571 D36 -3.13775 0.00000 -0.00005 0.00007 0.00002 -3.13773 D37 -3.06913 0.00002 -0.00080 0.00073 -0.00007 -3.06920 D38 -0.01594 0.00001 0.00005 -0.00010 -0.00005 -0.01599 D39 3.06139 -0.00002 0.00096 -0.00088 0.00009 3.06148 D40 -0.09071 -0.00002 0.00081 -0.00083 -0.00002 -0.09074 D41 0.01958 -0.00000 0.00002 0.00006 0.00008 0.01966 D42 -3.13253 -0.00000 -0.00014 0.00011 -0.00003 -3.13256 D43 -0.00829 0.00000 -0.00054 0.00023 -0.00031 -0.00860 D44 -3.13722 0.00000 -0.00035 0.00017 -0.00018 -3.13740 D45 0.01208 0.00001 0.00018 -0.00002 0.00016 0.01223 D46 -3.13480 -0.00002 -0.00019 0.00010 -0.00009 -3.13489 D47 -0.00926 -0.00001 0.00002 -0.00008 -0.00006 -0.00933 D48 3.13949 -0.00001 -0.00012 0.00008 -0.00003 3.13945 D49 3.13705 0.00001 0.00035 -0.00019 0.00016 3.13721 D50 0.00262 0.00001 0.00021 -0.00003 0.00019 0.00280 D51 0.08977 0.00000 0.00335 -0.00140 0.00195 0.09172 D52 -3.05660 -0.00002 0.00301 -0.00129 0.00173 -3.05488 D53 -3.12351 0.00000 0.00163 -0.00040 0.00123 -3.12228 D54 0.02003 0.00001 0.00156 -0.00046 0.00110 0.02113 D55 0.00301 0.00001 -0.00080 -0.00004 -0.00084 0.00216 D56 -3.11728 0.00001 0.00225 -0.00003 0.00222 -3.11506 D57 -3.14043 0.00000 -0.00074 0.00002 -0.00072 -3.14115 D58 0.02247 0.00000 0.00232 0.00003 0.00234 0.02481 D59 2.14309 0.00000 0.00879 0.00050 0.00929 2.15238 D60 0.04436 0.00001 0.00894 0.00049 0.00943 0.05379 D61 -2.05539 0.00001 0.00882 0.00048 0.00930 -2.04609 D62 -1.01885 0.00001 0.00587 0.00049 0.00637 -1.01248 D63 -3.11758 0.00001 0.00603 0.00048 0.00651 -3.11107 D64 1.06586 0.00001 0.00590 0.00048 0.00638 1.07224 D65 -2.11661 0.00000 -0.00259 0.00042 -0.00217 -2.11878 D66 2.07335 0.00000 -0.00259 0.00041 -0.00218 2.07117 D67 -0.02185 -0.00000 -0.00262 0.00043 -0.00219 -0.02404 D68 1.04510 0.00000 0.00029 0.00043 0.00072 1.04582 D69 -1.04812 0.00000 0.00029 0.00042 0.00071 -1.04742 D70 3.13986 -0.00001 0.00026 0.00044 0.00070 3.14056 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.018939 0.001800 NO RMS Displacement 0.003080 0.001200 NO Predicted change in Energy=-1.704781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.839186 -4.734983 0.625763 2 6 0 7.513973 -5.738657 1.547869 3 8 0 6.179883 -5.358406 -0.426216 4 6 0 4.494569 -0.838595 2.441741 5 6 0 4.777689 -2.221916 2.186283 6 6 0 4.184526 -3.467841 2.501742 7 7 0 4.871046 -4.444575 2.007208 8 7 0 5.929237 -3.882623 1.364442 9 6 0 5.893456 -2.550766 1.440662 10 7 0 6.797264 -1.701982 0.894811 11 6 0 6.538488 -0.451871 1.116726 12 7 0 5.468729 -0.029590 1.842087 13 1 0 7.568316 -4.078202 0.181314 14 1 0 8.194568 -6.352789 0.969649 15 1 0 8.071302 -5.228617 2.325600 16 1 0 6.777983 -6.379082 2.019115 17 1 0 5.450637 -5.856048 -0.075524 18 7 0 7.303321 0.587266 0.659889 19 1 0 3.292929 -3.655229 3.064070 20 1 0 5.360999 0.955450 1.955557 21 8 0 3.593125 -0.345688 3.057304 22 6 0 8.281212 0.287653 -0.118355 23 7 0 9.118321 1.184269 -0.620152 24 1 0 8.473761 -0.731187 -0.410558 25 6 0 9.003012 2.601009 -0.328080 26 6 0 10.185050 0.795717 -1.519259 27 1 0 9.931463 2.963630 0.099659 28 1 0 8.199564 2.759337 0.369787 29 1 0 8.803117 3.152821 -1.240634 30 1 0 11.147128 1.085015 -1.110462 31 1 0 10.062257 1.277551 -2.483414 32 1 0 10.179887 -0.275070 -1.665625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520847 0.000000 3 O 1.389242 2.412757 0.000000 4 C 4.896616 5.824638 5.611965 0.000000 5 C 3.605620 4.501365 4.316117 1.434919 0.000000 6 C 3.488864 4.141461 4.016046 2.648143 1.415516 7 N 2.422045 2.978373 2.910274 3.651527 2.231814 8 N 1.449197 2.447426 2.333926 3.533406 2.181613 9 C 2.515804 3.577739 3.383802 2.427051 1.381676 10 N 3.045200 4.151494 3.936459 2.905311 2.452940 11 C 4.321633 5.393288 5.155904 2.466339 2.716142 12 N 5.049586 6.071493 5.834999 1.401093 2.324286 13 H 1.077277 2.151170 1.983875 5.005248 3.905547 14 H 2.138367 1.083839 2.645032 6.801719 5.497215 15 H 2.156671 1.084261 3.341676 5.663815 4.461787 16 H 2.155977 1.083466 2.716458 6.007462 4.616400 17 H 1.917461 2.628030 0.949964 5.694341 4.333075 18 N 5.342558 6.391415 6.147581 3.619001 4.074335 19 H 4.437020 4.945376 4.839153 3.124846 2.242634 20 H 6.027804 7.043619 6.797660 2.050773 3.238694 21 O 5.976221 6.836341 6.629748 1.197696 2.383716 22 C 5.278260 6.299315 6.032275 4.707568 4.887123 23 N 6.464078 7.429747 7.174860 5.903071 6.190255 24 H 4.447042 5.461812 5.164618 4.897052 4.756765 25 C 7.707707 8.676776 8.445826 6.311009 6.887379 26 C 6.810622 7.696750 7.423566 7.123347 7.216419 27 H 8.313098 9.147205 9.143695 7.035771 7.602978 28 H 7.621089 8.606614 8.403004 5.564629 6.310450 29 H 8.340139 9.407232 8.943468 6.932163 7.538942 30 H 7.446154 8.174902 8.164519 7.782991 7.897726 31 H 7.497049 8.483641 7.958695 7.728802 7.872675 32 H 6.025078 6.876366 6.586081 7.036395 6.914561 6 7 8 9 10 6 C 0.000000 7 N 1.292240 0.000000 8 N 2.123562 1.359672 0.000000 9 C 2.210738 2.225491 1.334516 0.000000 10 N 3.539334 3.531227 2.393579 1.354717 0.000000 11 C 4.068843 4.417579 3.493223 2.219541 1.295757 12 N 3.729061 4.458316 3.909742 2.588023 2.336500 13 H 4.148128 3.277710 2.030917 2.593101 2.598081 14 H 5.172106 3.970342 3.374804 4.469043 4.856755 15 H 4.270643 3.310247 2.706283 3.563287 4.013413 16 H 3.928648 2.716408 2.716850 3.971524 4.810374 17 H 3.734819 2.581851 2.489370 3.663304 4.473390 18 N 5.437206 5.748970 4.729103 3.527687 2.356255 19 H 1.070640 2.056812 3.144926 3.258532 4.560835 20 H 4.609545 5.422452 4.907062 3.583598 3.201559 21 O 3.225871 4.420029 4.564330 3.573153 4.096634 22 C 6.144224 6.208159 5.012153 4.023498 2.680906 23 N 7.465299 7.525041 6.307318 5.347634 4.001607 24 H 5.862449 5.710902 4.422305 3.660036 2.336038 25 C 8.249645 8.495114 7.372260 6.272047 4.987636 26 C 8.387650 8.254409 6.950866 6.194986 4.852146 27 H 8.953274 9.172135 8.030484 6.965081 5.676566 28 H 7.709962 8.102872 7.089384 5.887453 4.705897 29 H 8.897749 9.150415 8.033871 6.941642 5.670334 30 H 9.069418 8.926670 7.617674 6.879549 5.541641 31 H 9.050871 8.936280 7.649526 6.887183 5.563291 32 H 7.969008 7.684938 6.345374 5.762057 4.475941 11 12 13 14 15 11 C 0.000000 12 N 1.359726 0.000000 13 H 3.884047 4.853627 0.000000 14 H 6.130666 6.940763 2.487450 0.000000 15 H 5.160251 5.834128 2.484836 1.765662 0.000000 16 H 6.000291 6.485487 3.048964 1.763174 1.757890 17 H 5.640036 6.133936 2.776916 2.977969 3.609287 18 N 1.368750 2.268001 4.697431 7.003901 6.098269 19 H 4.958559 4.401433 5.173791 5.974068 5.084657 20 H 2.017591 0.997389 5.775625 7.900094 6.762053 21 O 3.528779 2.257114 6.164829 7.849640 6.665767 22 C 2.260400 3.442969 4.433816 6.729542 6.037070 23 N 3.514148 4.566792 5.544228 7.758094 7.134340 24 H 2.481107 3.820584 3.517479 5.795285 5.279717 25 C 4.181079 4.911296 6.850526 9.083401 8.319444 26 C 4.669293 5.850082 5.787429 7.826737 7.452749 27 H 4.920604 5.649019 7.428225 9.516792 8.690680 28 H 3.691741 4.171719 6.869203 9.131851 8.224905 29 H 4.866158 5.545183 7.472240 9.778154 9.137948 30 H 5.344337 6.496468 6.413688 8.268336 7.818514 31 H 5.326242 6.443530 6.481097 8.581025 8.331911 32 H 4.586122 5.878717 4.969437 6.915549 6.701763 16 17 18 19 20 16 H 0.000000 17 H 2.534349 0.000000 18 N 7.117126 6.744595 0.000000 19 H 4.544987 4.399586 6.313644 0.000000 20 H 7.470425 7.108433 2.363669 5.173400 0.000000 21 O 6.900942 6.605227 4.514816 3.323135 2.456050 22 C 7.160575 6.764544 1.285186 7.110353 3.643448 23 N 8.345489 7.957046 2.299813 8.421960 4.561152 24 H 6.377907 5.959507 2.062548 6.889418 4.258231 25 C 9.544743 9.176326 2.814283 9.124267 4.602947 26 C 8.695167 8.291260 3.618908 9.397827 5.947380 27 H 10.045646 9.894200 3.587212 9.831946 5.326001 28 H 9.394248 9.054267 2.367552 8.513571 3.718351 29 H 10.275423 9.682785 3.527527 9.759211 5.185775 30 H 9.197631 9.038775 4.261073 10.078941 6.549546 31 H 9.470125 8.829111 4.238936 10.046427 6.473797 32 H 7.899951 7.486089 3.798193 9.012529 6.152140 21 22 23 24 25 21 O 0.000000 22 C 5.697727 0.000000 23 N 6.811185 1.325319 0.000000 24 H 5.999607 1.077262 2.031835 0.000000 25 C 7.029276 2.432405 1.451122 3.374972 0.000000 26 C 8.105628 2.417697 1.448198 2.547383 2.464793 27 H 7.737815 3.151461 2.084575 4.004608 1.084655 28 H 6.171160 2.520748 2.074833 3.587182 1.075924 29 H 7.606304 3.121071 2.087954 3.985350 1.084993 30 H 8.745293 3.135846 2.089572 3.306863 2.739999 31 H 8.670879 3.121782 2.090805 3.294705 2.742081 32 H 8.105336 2.513099 2.085571 2.166587 3.383178 26 27 28 29 30 26 C 0.000000 27 H 2.717544 0.000000 28 H 3.371417 1.764703 0.000000 29 H 2.746509 1.762198 1.764245 0.000000 30 H 1.084621 2.543900 3.699003 3.128443 0.000000 31 H 1.084822 3.087431 3.715652 2.578095 1.760401 32 H 1.080756 3.696907 4.155984 3.718407 1.758861 31 32 31 H 0.000000 32 H 1.758763 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290469 -2.060749 0.026994 2 6 0 3.055821 -2.636188 -1.154566 3 8 0 2.813210 -2.487452 1.241350 4 6 0 0.781999 2.597702 0.012715 5 6 0 1.701905 1.496457 0.007520 6 6 0 3.107502 1.331093 0.032745 7 7 0 3.425607 0.078776 0.012881 8 7 0 2.256092 -0.613203 -0.033022 9 6 0 1.204139 0.207897 -0.022017 10 7 0 -0.096232 -0.171005 -0.048973 11 6 0 -0.928769 0.821809 -0.035259 12 7 0 -0.536151 2.123397 -0.011275 13 1 0 1.263133 -2.384365 0.007496 14 1 0 3.054739 -3.717952 -1.087539 15 1 0 2.594816 -2.339058 -2.089879 16 1 0 4.081041 -2.285732 -1.152612 17 1 0 3.682359 -2.118187 1.344567 18 7 0 -2.290776 0.686848 -0.049348 19 1 0 3.864460 2.087527 0.065831 20 1 0 -1.257454 2.812205 -0.004248 21 8 0 1.001738 3.774859 0.034873 22 6 0 -2.754623 -0.509273 0.027103 23 7 0 -4.048491 -0.795309 0.003474 24 1 0 -2.100077 -1.360033 0.118041 25 6 0 -5.067175 0.231336 -0.115007 26 6 0 -4.518720 -2.159574 0.125717 27 1 0 -5.692750 0.028872 -0.977642 28 1 0 -4.596746 1.192168 -0.229514 29 1 0 -5.691866 0.238186 0.772080 30 1 0 -5.106257 -2.435376 -0.743268 31 1 0 -5.139085 -2.268786 1.008926 32 1 0 -3.681537 -2.838315 0.206156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841253 0.2571857 0.1855166 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8425433874 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268270672 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002467 -0.000058464 -0.000047290 2 6 0.000000464 0.000011529 0.000007049 3 8 -0.000077036 -0.000042763 0.000009490 4 6 0.000029707 -0.000056241 0.000021139 5 6 -0.000086147 0.000018385 0.000003463 6 6 -0.000049586 -0.000011838 0.000004749 7 7 0.000008690 0.000044260 0.000012927 8 7 0.000005722 0.000023142 0.000074412 9 6 0.000092697 -0.000054948 -0.000054476 10 7 0.000019131 0.000043224 -0.000019314 11 6 -0.000036089 0.000003226 -0.000004753 12 7 0.000020982 0.000022331 -0.000004634 13 1 0.000015558 0.000027017 0.000016636 14 1 0.000003598 -0.000006873 0.000005719 15 1 0.000012699 0.000001699 -0.000004108 16 1 0.000002617 0.000004334 -0.000014781 17 1 0.000057863 0.000028174 -0.000028395 18 7 0.000017080 -0.000000913 -0.000028141 19 1 -0.000007947 0.000004967 0.000005639 20 1 0.000001701 -0.000002338 -0.000001239 21 8 -0.000032160 0.000017670 0.000014260 22 6 0.000012705 0.000022380 0.000025523 23 7 -0.000002759 -0.000008394 -0.000013442 24 1 0.000010917 -0.000000365 -0.000000191 25 6 0.000014557 -0.000022583 0.000012310 26 6 -0.000019240 0.000001246 -0.000004908 27 1 -0.000005733 -0.000000362 -0.000002913 28 1 -0.000004757 0.000002850 0.000013385 29 1 -0.000011085 -0.000003318 0.000001171 30 1 -0.000009414 0.000001308 0.000007640 31 1 0.000008227 -0.000004141 -0.000009987 32 1 0.000004570 -0.000004201 0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092697 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091198 RMS 0.000016841 Search for a local minimum. Step number 60 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 DE= -2.58D-07 DEPred=-1.70D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.06D-02 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 ITU= 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00165 0.00214 0.00276 0.00576 Eigenvalues --- 0.00631 0.00864 0.01070 0.01216 0.01381 Eigenvalues --- 0.01751 0.01974 0.02151 0.02212 0.02693 Eigenvalues --- 0.03273 0.04556 0.05282 0.05511 0.05539 Eigenvalues --- 0.06285 0.06394 0.06593 0.07189 0.07479 Eigenvalues --- 0.07548 0.07664 0.07862 0.08214 0.09329 Eigenvalues --- 0.15369 0.15766 0.15866 0.15932 0.15980 Eigenvalues --- 0.16047 0.16156 0.16269 0.16316 0.16537 Eigenvalues --- 0.16551 0.17570 0.17907 0.20620 0.22355 Eigenvalues --- 0.23275 0.23975 0.24505 0.25034 0.25307 Eigenvalues --- 0.25889 0.26353 0.26729 0.28199 0.28581 Eigenvalues --- 0.30274 0.33508 0.33629 0.33811 0.33849 Eigenvalues --- 0.33890 0.33993 0.34049 0.34120 0.34140 Eigenvalues --- 0.34160 0.34333 0.34960 0.36024 0.36351 Eigenvalues --- 0.37003 0.37523 0.37892 0.39259 0.40030 Eigenvalues --- 0.43860 0.45311 0.47407 0.48344 0.49019 Eigenvalues --- 0.49613 0.51049 0.52140 0.54098 0.64037 Eigenvalues --- 0.68865 0.70861 0.82106 0.86565 0.97945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.92504650D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61586 -1.91844 0.30258 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00368956 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87399 -0.00000 0.00001 -0.00001 -0.00001 2.87398 R2 2.62529 0.00003 -0.00005 0.00001 -0.00004 2.62525 R3 2.73858 0.00006 0.00006 0.00006 0.00012 2.73870 R4 2.03576 0.00002 -0.00002 0.00002 0.00000 2.03576 R5 2.04816 0.00000 -0.00001 0.00001 -0.00000 2.04816 R6 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R7 2.04745 -0.00001 0.00001 -0.00001 0.00000 2.04746 R8 1.79517 -0.00007 0.00005 -0.00004 0.00000 1.79518 R9 2.71160 -0.00002 0.00007 -0.00005 0.00003 2.71163 R10 2.64768 0.00003 -0.00006 0.00003 -0.00003 2.64765 R11 2.26332 0.00004 0.00001 0.00001 0.00002 2.26334 R12 2.67494 -0.00000 0.00001 -0.00000 0.00000 2.67494 R13 2.61099 0.00009 -0.00009 0.00007 -0.00002 2.61097 R14 2.44198 0.00001 -0.00001 0.00000 -0.00001 2.44197 R15 2.02322 0.00001 0.00000 0.00000 0.00001 2.02322 R16 2.56941 0.00002 0.00004 0.00000 0.00004 2.56945 R17 2.52187 -0.00001 -0.00000 -0.00000 -0.00001 2.52186 R18 2.56004 0.00002 0.00002 -0.00000 0.00002 2.56006 R19 2.44863 -0.00001 0.00001 -0.00000 0.00000 2.44863 R20 2.56951 0.00000 0.00004 -0.00001 0.00003 2.56954 R21 2.58656 -0.00001 -0.00006 0.00002 -0.00004 2.58652 R22 1.88479 -0.00000 0.00001 -0.00001 0.00000 1.88480 R23 2.42865 -0.00002 0.00002 -0.00001 0.00000 2.42865 R24 2.50449 -0.00004 0.00002 -0.00000 0.00002 2.50450 R25 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 R26 2.74222 -0.00002 0.00004 -0.00001 0.00003 2.74225 R27 2.73670 -0.00001 0.00002 -0.00000 0.00002 2.73672 R28 2.04970 -0.00001 -0.00010 -0.00000 -0.00010 2.04960 R29 2.03320 0.00001 0.00000 0.00001 0.00002 2.03322 R30 2.05034 -0.00000 0.00008 0.00000 0.00008 2.05041 R31 2.04964 -0.00001 -0.00004 -0.00000 -0.00004 2.04959 R32 2.05002 0.00001 0.00003 0.00001 0.00004 2.05005 R33 2.04233 0.00000 0.00000 0.00000 0.00001 2.04234 A1 1.95361 -0.00000 0.00005 0.00001 0.00007 1.95368 A2 1.93660 0.00002 -0.00013 0.00003 -0.00010 1.93650 A3 1.93070 -0.00001 0.00005 -0.00003 0.00002 1.93072 A4 1.93042 -0.00000 -0.00003 0.00000 -0.00002 1.93040 A5 1.85708 0.00001 0.00002 0.00004 0.00006 1.85714 A6 1.85114 -0.00002 0.00004 -0.00006 -0.00002 1.85112 A7 1.90614 0.00001 -0.00001 0.00002 0.00001 1.90615 A8 1.93107 0.00000 -0.00001 -0.00000 -0.00001 1.93106 A9 1.93093 -0.00001 -0.00000 -0.00002 -0.00002 1.93091 A10 1.90333 -0.00001 0.00004 -0.00002 0.00002 1.90335 A11 1.90040 -0.00000 0.00002 -0.00002 0.00000 1.90041 A12 1.89150 0.00001 -0.00004 0.00004 0.00000 1.89150 A13 1.89637 0.00001 0.00000 0.00002 0.00002 1.89639 A14 1.92119 0.00000 -0.00000 0.00001 0.00001 1.92120 A15 2.26107 -0.00000 -0.00003 0.00000 -0.00003 2.26104 A16 2.10092 -0.00000 0.00004 -0.00001 0.00002 2.10095 A17 2.38355 -0.00001 0.00002 -0.00002 -0.00000 2.38355 A18 2.07700 -0.00000 -0.00002 0.00001 -0.00001 2.07699 A19 1.82262 0.00001 -0.00000 0.00001 0.00001 1.82263 A20 1.93626 -0.00003 -0.00000 -0.00002 -0.00002 1.93624 A21 2.23963 0.00001 0.00001 -0.00001 -0.00000 2.23963 A22 2.10730 0.00002 -0.00001 0.00003 0.00002 2.10731 A23 1.85666 0.00004 -0.00000 0.00003 0.00002 1.85669 A24 2.07893 0.00003 -0.00011 0.00007 -0.00004 2.07889 A25 2.25614 -0.00003 0.00014 -0.00012 0.00002 2.25616 A26 1.94401 -0.00001 -0.00004 0.00001 -0.00004 1.94397 A27 1.86503 -0.00002 0.00005 -0.00003 0.00002 1.86505 A28 2.22317 -0.00001 0.00004 -0.00003 0.00001 2.22318 A29 2.19493 0.00003 -0.00009 0.00006 -0.00003 2.19489 A30 1.98474 -0.00000 -0.00003 0.00002 -0.00001 1.98473 A31 2.15089 0.00002 -0.00001 0.00001 0.00000 2.15090 A32 2.16964 -0.00004 0.00007 -0.00005 0.00002 2.16966 A33 1.96264 0.00002 -0.00006 0.00004 -0.00002 1.96262 A34 2.20932 0.00000 0.00001 -0.00001 -0.00000 2.20931 A35 2.03361 0.00000 0.00006 -0.00001 0.00005 2.03366 A36 2.04024 -0.00000 -0.00007 0.00003 -0.00005 2.04019 A37 2.03789 -0.00001 -0.00001 0.00000 -0.00001 2.03788 A38 2.15575 -0.00001 0.00004 -0.00006 -0.00003 2.15572 A39 2.11851 0.00002 -0.00009 0.00005 -0.00004 2.11848 A40 2.00892 -0.00000 0.00005 0.00001 0.00006 2.00898 A41 2.13424 -0.00004 -0.00004 -0.00007 -0.00011 2.13413 A42 2.11625 0.00000 -0.00004 0.00002 -0.00001 2.11623 A43 2.03246 0.00003 -0.00001 0.00005 0.00004 2.03249 A44 1.91532 0.00000 -0.00057 0.00002 -0.00054 1.91478 A45 1.91087 0.00000 0.00001 0.00001 0.00001 1.91088 A46 1.91972 -0.00000 0.00054 -0.00001 0.00053 1.92026 A47 1.91158 -0.00000 0.00012 -0.00001 0.00011 1.91169 A48 1.89584 0.00000 0.00002 0.00001 0.00003 1.89587 A49 1.91040 -0.00000 -0.00013 -0.00002 -0.00015 1.91026 A50 1.92603 -0.00002 -0.00007 -0.00003 -0.00010 1.92593 A51 1.92756 0.00002 0.00006 0.00005 0.00011 1.92767 A52 1.92451 0.00000 -0.00003 0.00002 -0.00001 1.92450 A53 1.89327 0.00000 0.00002 -0.00001 0.00001 1.89328 A54 1.89605 0.00000 0.00003 -0.00002 0.00001 1.89606 A55 1.89564 -0.00001 -0.00001 -0.00001 -0.00002 1.89561 D1 0.98652 -0.00000 0.00007 -0.00017 -0.00010 0.98642 D2 3.08172 -0.00000 0.00011 -0.00019 -0.00008 3.08164 D3 -1.10499 0.00000 0.00005 -0.00015 -0.00010 -1.10509 D4 -3.13087 0.00001 -0.00003 -0.00013 -0.00016 -3.13103 D5 -1.03567 0.00000 0.00001 -0.00015 -0.00013 -1.03581 D6 1.06081 0.00001 -0.00004 -0.00011 -0.00016 1.06066 D7 -1.08128 -0.00001 -0.00003 -0.00021 -0.00023 -1.08151 D8 1.01392 -0.00001 0.00001 -0.00022 -0.00021 1.01371 D9 3.11041 -0.00001 -0.00004 -0.00019 -0.00023 3.11017 D10 1.16318 0.00000 0.00084 -0.00041 0.00043 1.16361 D11 -1.00607 -0.00002 0.00099 -0.00046 0.00053 -1.00555 D12 -3.00901 -0.00000 0.00095 -0.00042 0.00053 -3.00848 D13 -1.07503 -0.00002 -0.00040 -0.00013 -0.00053 -1.07555 D14 2.17293 -0.00000 -0.00020 0.00046 0.00026 2.17318 D15 1.10392 -0.00001 -0.00044 -0.00009 -0.00053 1.10339 D16 -1.93131 0.00001 -0.00025 0.00050 0.00025 -1.93106 D17 3.11058 -0.00001 -0.00041 -0.00007 -0.00048 3.11010 D18 0.07535 0.00001 -0.00021 0.00051 0.00030 0.07565 D19 -3.13140 -0.00000 0.00030 -0.00017 0.00013 -3.13127 D20 0.00288 0.00001 -0.00025 0.00017 -0.00008 0.00281 D21 0.00874 -0.00001 0.00037 -0.00022 0.00014 0.00889 D22 -3.14016 0.00000 -0.00018 0.00012 -0.00006 -3.14022 D23 0.00085 -0.00000 0.00011 -0.00004 0.00008 0.00093 D24 3.13529 -0.00000 0.00004 -0.00009 -0.00005 3.13524 D25 -3.13944 0.00000 0.00005 0.00001 0.00006 -3.13938 D26 -0.00501 0.00000 -0.00002 -0.00004 -0.00006 -0.00507 D27 3.14078 0.00001 -0.00044 0.00029 -0.00015 3.14063 D28 0.00122 0.00000 -0.00046 0.00027 -0.00019 0.00102 D29 0.00579 0.00001 0.00005 -0.00002 0.00003 0.00582 D30 -3.13377 -0.00000 0.00003 -0.00004 -0.00001 -3.13378 D31 3.13174 -0.00001 0.00028 -0.00023 0.00004 3.13178 D32 0.00100 -0.00001 0.00043 -0.00029 0.00014 0.00113 D33 -0.01504 -0.00000 -0.00011 0.00001 -0.00010 -0.01514 D34 3.13740 -0.00001 0.00004 -0.00005 -0.00001 3.13739 D35 0.00571 -0.00001 0.00002 0.00003 0.00005 0.00576 D36 -3.13773 0.00000 0.00004 0.00004 0.00009 -3.13765 D37 -3.06920 0.00002 0.00006 0.00047 0.00053 -3.06867 D38 -0.01599 0.00001 -0.00009 -0.00003 -0.00012 -0.01610 D39 3.06148 -0.00002 -0.00006 -0.00054 -0.00060 3.06088 D40 -0.09074 -0.00001 -0.00021 -0.00048 -0.00069 -0.09142 D41 0.01966 -0.00000 0.00013 0.00001 0.00014 0.01979 D42 -3.13256 -0.00000 -0.00002 0.00006 0.00005 -3.13251 D43 -0.00860 0.00001 -0.00039 0.00022 -0.00017 -0.00877 D44 -3.13740 0.00000 -0.00022 0.00016 -0.00006 -3.13746 D45 0.01223 0.00000 0.00021 -0.00006 0.00015 0.01238 D46 -3.13489 -0.00001 -0.00011 0.00007 -0.00004 -3.13493 D47 -0.00933 -0.00000 -0.00011 -0.00002 -0.00013 -0.00945 D48 3.13945 -0.00000 -0.00003 0.00003 -0.00000 3.13945 D49 3.13721 0.00001 0.00018 -0.00014 0.00004 3.13725 D50 0.00280 0.00001 0.00026 -0.00009 0.00017 0.00297 D51 0.09172 -0.00001 0.00244 -0.00118 0.00126 0.09297 D52 -3.05488 -0.00002 0.00215 -0.00106 0.00108 -3.05379 D53 -3.12228 -0.00001 0.00165 -0.00033 0.00132 -3.12096 D54 0.02113 -0.00000 0.00145 -0.00035 0.00110 0.02224 D55 0.00216 0.00002 -0.00119 0.00010 -0.00110 0.00107 D56 -3.11506 0.00001 0.00310 0.00012 0.00322 -3.11184 D57 -3.14115 0.00001 -0.00101 0.00012 -0.00089 3.14115 D58 0.02481 0.00000 0.00329 0.00014 0.00343 0.02824 D59 2.15238 0.00000 0.01315 0.00011 0.01326 2.16564 D60 0.05379 0.00000 0.01334 0.00011 0.01345 0.06723 D61 -2.04609 0.00001 0.01316 0.00013 0.01329 -2.03280 D62 -1.01248 0.00001 0.00904 0.00009 0.00913 -1.00335 D63 -3.11107 0.00001 0.00924 0.00009 0.00932 -3.10175 D64 1.07224 0.00001 0.00905 0.00011 0.00916 1.08140 D65 -2.11878 0.00000 -0.00296 -0.00026 -0.00322 -2.12200 D66 2.07117 0.00000 -0.00298 -0.00026 -0.00324 2.06793 D67 -0.02404 -0.00001 -0.00298 -0.00029 -0.00327 -0.02731 D68 1.04582 0.00000 0.00110 -0.00023 0.00086 1.04668 D69 -1.04742 -0.00000 0.00108 -0.00023 0.00085 -1.04657 D70 3.14056 -0.00001 0.00108 -0.00027 0.00081 3.14137 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.023077 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-1.938344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.839846 -4.735166 0.626550 2 6 0 7.514234 -5.738600 1.549199 3 8 0 6.180964 -5.358768 -0.425557 4 6 0 4.493506 -0.838507 2.439873 5 6 0 4.777052 -2.221888 2.185131 6 6 0 4.183708 -3.467785 2.500369 7 7 0 4.870762 -4.444566 2.006680 8 7 0 5.929532 -3.882685 1.364760 9 6 0 5.893483 -2.550814 1.440555 10 7 0 6.797702 -1.702084 0.895274 11 6 0 6.538518 -0.451935 1.116506 12 7 0 5.468076 -0.029568 1.840840 13 1 0 7.569142 -4.078414 0.182326 14 1 0 8.194992 -6.352965 0.971421 15 1 0 8.071302 -5.228350 2.326979 16 1 0 6.778014 -6.378820 2.020370 17 1 0 5.451314 -5.856003 -0.075124 18 7 0 7.303623 0.587161 0.660102 19 1 0 3.291643 -3.655110 3.061978 20 1 0 5.360115 0.955505 1.953825 21 8 0 3.591424 -0.345551 3.054481 22 6 0 8.281474 0.287579 -0.118206 23 7 0 9.119700 1.184023 -0.618459 24 1 0 8.473135 -0.731101 -0.411559 25 6 0 9.004822 2.600616 -0.325430 26 6 0 10.183913 0.796127 -1.520842 27 1 0 9.937676 2.964789 0.091130 28 1 0 8.209470 2.757431 0.381999 29 1 0 8.792921 3.152238 -1.235434 30 1 0 11.147094 1.084774 -1.114250 31 1 0 10.058748 1.278948 -2.484221 32 1 0 10.178093 -0.274514 -1.668268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520842 0.000000 3 O 1.389220 2.412788 0.000000 4 C 4.896673 5.824861 5.611681 0.000000 5 C 3.605671 4.501537 4.315864 1.434934 0.000000 6 C 3.488914 4.141705 4.015705 2.648158 1.415519 7 N 2.422086 2.978549 2.910012 3.651526 2.231799 8 N 1.449258 2.447390 2.333940 3.533420 2.181620 9 C 2.515870 3.577795 3.383730 2.427049 1.381667 10 N 3.045254 4.151445 3.936534 2.905318 2.452948 11 C 4.321680 5.393336 5.155852 2.466336 2.716147 12 N 5.049644 6.071644 5.834821 1.401075 2.324289 13 H 1.077279 2.151180 1.983902 5.005302 3.905596 14 H 2.138371 1.083837 2.645049 6.801955 5.497381 15 H 2.156659 1.084261 3.341683 5.664282 4.462177 16 H 2.155959 1.083469 2.716530 6.007497 4.616392 17 H 1.917457 2.628279 0.949966 5.693670 4.332456 18 N 5.342601 6.391408 6.147609 3.618960 4.074314 19 H 4.437069 4.945676 4.838753 3.124859 2.242639 20 H 6.027852 7.043791 6.797448 2.050788 3.238717 21 O 5.976270 6.836613 6.629383 1.197706 2.383720 22 C 5.278344 6.299502 6.032233 4.707498 4.887101 23 N 6.464099 7.429601 7.175061 5.903025 6.190230 24 H 4.447228 5.462518 5.164257 4.896902 4.756708 25 C 7.707599 8.676324 8.446064 6.310819 6.887198 26 C 6.810967 7.697726 7.423340 7.123203 7.216425 27 H 8.317003 9.151394 9.146664 7.044192 7.610420 28 H 7.620675 8.603967 8.404741 5.565430 6.310816 29 H 8.336223 9.404053 8.939543 6.922348 7.530518 30 H 7.446776 8.176189 8.164311 7.784667 7.899200 31 H 7.497185 8.484633 7.958302 7.726722 7.871150 32 H 6.025570 6.877825 6.585667 7.036294 6.914636 6 7 8 9 10 6 C 0.000000 7 N 1.292236 0.000000 8 N 2.123594 1.359693 0.000000 9 C 2.210740 2.225478 1.334513 0.000000 10 N 3.539349 3.531222 2.393566 1.354728 0.000000 11 C 4.068852 4.417570 3.493213 2.219543 1.295759 12 N 3.729065 4.458307 3.909745 2.588027 2.336516 13 H 4.148174 3.277741 2.030956 2.593171 2.598145 14 H 5.172266 3.970422 3.374804 4.469159 4.856841 15 H 4.271187 3.310644 2.706263 3.563404 4.013277 16 H 3.928732 2.716456 2.716695 3.971424 4.810206 17 H 3.734109 2.581299 2.489166 3.662932 4.473195 18 N 5.437191 5.748945 4.729080 3.527675 2.356248 19 H 1.070643 2.056822 3.144964 3.258536 4.560852 20 H 4.609571 5.422456 4.907068 3.583602 3.201557 21 O 3.225862 4.420013 4.564342 3.573152 4.096654 22 C 6.144215 6.208163 5.012177 4.023520 2.680947 23 N 7.465282 7.525015 6.307287 5.347619 4.001585 24 H 5.862418 5.710936 4.422410 3.660094 2.336171 25 C 8.249471 8.494927 7.372065 6.271871 4.987457 26 C 8.387702 8.254565 6.951096 6.195134 4.852329 27 H 8.960502 9.178317 8.035873 6.971250 5.682059 28 H 7.710225 8.102798 7.089082 5.887428 4.705722 29 H 8.889644 9.143635 8.028085 6.934873 5.664385 30 H 9.070833 8.927830 7.618667 6.880768 5.542741 31 H 9.049514 8.935435 7.649022 6.886246 5.562550 32 H 7.969138 7.685202 6.345741 5.762309 4.476242 11 12 13 14 15 11 C 0.000000 12 N 1.359742 0.000000 13 H 3.884099 4.853689 0.000000 14 H 6.130832 6.940987 2.487557 0.000000 15 H 5.160311 5.834420 2.484765 1.765671 0.000000 16 H 6.000191 6.485458 3.048960 1.763176 1.757892 17 H 5.639676 6.133396 2.776923 2.978254 3.609486 18 N 1.368726 2.267979 4.697484 7.004056 6.098195 19 H 4.958568 4.401432 5.173837 5.974252 5.085318 20 H 2.017579 0.997391 5.775669 7.900340 6.762384 21 O 3.528800 2.257121 6.164882 7.849904 6.666355 22 C 2.260373 3.442912 4.433917 6.729902 6.037265 23 N 3.514110 4.566762 5.544252 7.758156 7.133952 24 H 2.481060 3.820448 3.517727 5.796150 5.280749 25 C 4.180897 4.911126 6.850433 9.083185 8.318620 26 C 4.669279 5.849939 5.787828 7.827943 7.454071 27 H 4.927441 5.657294 7.431351 9.520105 8.695396 28 H 3.692102 4.172627 6.868673 9.129455 8.220386 29 H 4.858396 5.535516 7.469270 9.776329 9.134866 30 H 5.345720 6.498119 6.414153 8.269516 7.820364 31 H 5.324773 6.441477 6.481507 8.582607 8.333217 32 H 4.586169 5.878613 4.970008 6.917240 6.703809 16 17 18 19 20 16 H 0.000000 17 H 2.534673 0.000000 18 N 7.116986 6.744329 0.000000 19 H 4.545143 4.398809 6.313625 0.000000 20 H 7.470421 7.107855 2.363603 5.173427 0.000000 21 O 6.901019 6.604445 4.514801 3.323116 2.456106 22 C 7.160640 6.764263 1.285187 7.110329 3.643319 23 N 8.345269 7.957025 2.299804 8.421941 4.561069 24 H 6.378436 5.958961 2.062530 6.889351 4.258001 25 C 9.544198 9.176300 2.814134 9.124092 4.602747 26 C 8.695987 8.290864 3.618874 9.397826 5.947078 27 H 10.050297 9.897548 3.593755 9.839653 5.334878 28 H 9.391720 9.055807 2.368116 8.513989 3.719732 29 H 10.271376 9.677864 3.520040 9.750477 5.175052 30 H 9.198910 9.038589 4.262419 10.080452 6.551254 31 H 9.470795 8.828348 4.237458 10.044848 6.471323 32 H 7.901211 7.485557 3.798206 9.012594 6.151863 21 22 23 24 25 21 O 0.000000 22 C 5.697663 0.000000 23 N 6.811162 1.325327 0.000000 24 H 5.999432 1.077264 2.031884 0.000000 25 C 7.029123 2.432348 1.451137 3.374974 0.000000 26 C 8.105425 2.417702 1.448208 2.547488 2.464842 27 H 7.746917 3.155041 2.084162 4.007141 1.084602 28 H 6.172278 2.521024 2.074861 3.587354 1.075932 29 H 7.595622 3.117058 2.088375 3.982631 1.085033 30 H 8.747131 3.136783 2.089494 3.307754 2.740318 31 H 8.668477 3.120824 2.090905 3.293993 2.741887 32 H 8.105159 2.513126 2.085575 2.166719 3.383216 26 27 28 29 30 26 C 0.000000 27 H 2.713334 0.000000 28 H 3.371341 1.764737 0.000000 29 H 2.750922 1.762207 1.764193 0.000000 30 H 1.084598 2.539703 3.696779 3.135478 0.000000 31 H 1.084842 3.080446 3.717654 2.582828 1.760404 32 H 1.080759 3.694099 4.155930 3.721380 1.758853 31 32 31 H 0.000000 32 H 1.758768 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290568 -2.060779 0.026627 2 6 0 3.055934 -2.636149 -1.154951 3 8 0 2.813375 -2.487298 1.240994 4 6 0 0.781876 2.597662 0.013331 5 6 0 1.701846 1.496455 0.007747 6 6 0 3.107450 1.331150 0.033159 7 7 0 3.425594 0.078853 0.012896 8 7 0 2.256107 -0.613180 -0.033529 9 6 0 1.204139 0.207894 -0.022305 10 7 0 -0.096218 -0.171067 -0.049601 11 6 0 -0.928800 0.821708 -0.035493 12 7 0 -0.536235 2.123319 -0.010990 13 1 0 1.263243 -2.384436 0.007147 14 1 0 3.055116 -3.717906 -1.087836 15 1 0 2.594773 -2.339187 -2.090240 16 1 0 4.081072 -2.285446 -1.153110 17 1 0 3.682322 -2.117594 1.344366 18 7 0 -2.290779 0.686727 -0.049848 19 1 0 3.864367 2.087611 0.066619 20 1 0 -1.257603 2.812060 -0.003690 21 8 0 1.001593 3.774824 0.036007 22 6 0 -2.754624 -0.509347 0.027352 23 7 0 -4.048443 -0.795506 0.002127 24 1 0 -2.100093 -1.359925 0.120096 25 6 0 -5.066962 0.231158 -0.117785 26 6 0 -4.518913 -2.159249 0.129278 27 1 0 -5.699386 0.020812 -0.973445 28 1 0 -4.596456 1.190314 -0.245360 29 1 0 -5.684743 0.247549 0.774053 30 1 0 -5.107220 -2.437673 -0.738321 31 1 0 -5.138579 -2.265504 1.013363 32 1 0 -3.681823 -2.837931 0.211205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841395 0.2571808 0.1855195 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8430003691 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000012 -0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -863.268270974 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011634 -0.000030844 -0.000001487 2 6 -0.000003056 0.000004500 0.000002163 3 8 -0.000079861 -0.000043155 -0.000000321 4 6 0.000015477 -0.000063341 0.000039581 5 6 -0.000095211 0.000033366 0.000000518 6 6 -0.000039849 -0.000004033 0.000006351 7 7 0.000025089 0.000033705 0.000009036 8 7 -0.000016029 0.000006262 0.000049777 9 6 0.000111935 -0.000053880 -0.000057455 10 7 0.000009229 0.000053137 -0.000027290 11 6 -0.000047576 -0.000012827 0.000028974 12 7 0.000028309 0.000025124 -0.000020661 13 1 0.000015715 0.000023131 0.000014150 14 1 0.000005861 -0.000007802 0.000006282 15 1 0.000013408 0.000001879 -0.000005594 16 1 0.000004331 0.000003588 -0.000016125 17 1 0.000062646 0.000026453 -0.000025072 18 7 0.000038735 0.000013969 -0.000042830 19 1 -0.000006834 0.000004058 0.000002186 20 1 -0.000002574 -0.000005413 0.000001880 21 8 -0.000019946 0.000013947 0.000003981 22 6 0.000008462 0.000022547 0.000027117 23 7 -0.000011079 -0.000006780 -0.000021639 24 1 0.000020676 0.000000782 -0.000000302 25 6 0.000014945 -0.000033130 0.000016731 26 6 -0.000023270 -0.000001399 -0.000005461 27 1 -0.000005841 0.000001356 0.000000826 28 1 -0.000006501 0.000004190 0.000011359 29 1 -0.000009088 -0.000003197 0.000001339 30 1 -0.000009352 0.000002472 0.000007437 31 1 0.000007585 -0.000005598 -0.000010587 32 1 0.000005299 -0.000003065 0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111935 RMS 0.000028053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092247 RMS 0.000017339 Search for a local minimum. Step number 61 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 DE= -3.02D-07 DEPred=-1.94D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.92D-02 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 ITU= 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00023 0.00168 0.00215 0.00274 0.00563 Eigenvalues --- 0.00648 0.00866 0.00977 0.01218 0.01378 Eigenvalues --- 0.01741 0.01966 0.02152 0.02202 0.02694 Eigenvalues --- 0.03305 0.04551 0.05277 0.05510 0.05551 Eigenvalues --- 0.06273 0.06380 0.06598 0.07098 0.07478 Eigenvalues --- 0.07542 0.07664 0.07809 0.08219 0.09325 Eigenvalues --- 0.15418 0.15770 0.15866 0.15933 0.15982 Eigenvalues --- 0.16046 0.16149 0.16278 0.16320 0.16524 Eigenvalues --- 0.16547 0.17494 0.17946 0.20659 0.22253 Eigenvalues --- 0.23310 0.23973 0.24503 0.25025 0.25291 Eigenvalues --- 0.25860 0.26458 0.27010 0.28218 0.28568 Eigenvalues --- 0.30271 0.33509 0.33641 0.33806 0.33848 Eigenvalues --- 0.33887 0.33992 0.34062 0.34101 0.34141 Eigenvalues --- 0.34167 0.34401 0.35150 0.36138 0.36545 Eigenvalues --- 0.37007 0.37597 0.37890 0.39320 0.39988 Eigenvalues --- 0.43797 0.45315 0.47433 0.48447 0.48976 Eigenvalues --- 0.49672 0.51136 0.52226 0.54489 0.63839 Eigenvalues --- 0.68491 0.70889 0.78225 0.85727 0.96766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.82890049D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95458 -1.14477 0.19019 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00273929 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87398 -0.00000 -0.00001 -0.00000 -0.00001 2.87396 R2 2.62525 0.00003 -0.00003 0.00002 -0.00001 2.62523 R3 2.73870 0.00003 0.00011 0.00001 0.00012 2.73882 R4 2.03576 0.00002 0.00001 0.00001 0.00002 2.03578 R5 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R6 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R7 2.04746 -0.00001 0.00000 -0.00001 -0.00000 2.04745 R8 1.79518 -0.00007 -0.00000 -0.00004 -0.00004 1.79513 R9 2.71163 -0.00002 0.00001 -0.00003 -0.00002 2.71161 R10 2.64765 0.00004 -0.00002 0.00003 0.00001 2.64766 R11 2.26334 0.00002 0.00002 0.00000 0.00002 2.26335 R12 2.67494 -0.00000 0.00000 -0.00000 0.00000 2.67494 R13 2.61097 0.00009 -0.00000 0.00006 0.00006 2.61103 R14 2.44197 0.00001 -0.00001 -0.00000 -0.00001 2.44196 R15 2.02322 0.00001 0.00001 0.00000 0.00001 2.02323 R16 2.56945 0.00000 0.00003 -0.00000 0.00003 2.56948 R17 2.52186 -0.00001 -0.00001 0.00000 -0.00001 2.52186 R18 2.56006 0.00002 0.00002 -0.00001 0.00001 2.56007 R19 2.44863 -0.00002 0.00000 -0.00000 0.00000 2.44863 R20 2.56954 -0.00000 0.00002 -0.00003 -0.00001 2.56953 R21 2.58652 0.00001 -0.00003 0.00002 -0.00001 2.58650 R22 1.88480 -0.00000 0.00000 -0.00000 0.00000 1.88480 R23 2.42865 -0.00002 -0.00000 0.00000 0.00000 2.42865 R24 2.50450 -0.00006 0.00001 -0.00003 -0.00002 2.50448 R25 2.03573 0.00000 0.00000 -0.00000 0.00000 2.03574 R26 2.74225 -0.00002 0.00002 -0.00002 0.00000 2.74226 R27 2.73672 -0.00001 0.00001 -0.00002 -0.00001 2.73670 R28 2.04960 -0.00000 -0.00008 -0.00000 -0.00008 2.04952 R29 2.03322 0.00001 0.00001 0.00000 0.00002 2.03323 R30 2.05041 -0.00000 0.00006 -0.00000 0.00006 2.05048 R31 2.04959 -0.00000 -0.00004 -0.00001 -0.00004 2.04955 R32 2.05005 0.00001 0.00003 0.00001 0.00004 2.05009 R33 2.04234 0.00000 0.00000 0.00000 0.00001 2.04235 A1 1.95368 -0.00001 0.00006 0.00001 0.00006 1.95374 A2 1.93650 0.00003 -0.00008 0.00004 -0.00004 1.93646 A3 1.93072 -0.00001 0.00001 -0.00001 -0.00000 1.93072 A4 1.93040 -0.00000 -0.00002 0.00002 0.00000 1.93040 A5 1.85714 0.00001 0.00006 0.00001 0.00007 1.85721 A6 1.85112 -0.00002 -0.00003 -0.00007 -0.00009 1.85103 A7 1.90615 0.00001 0.00001 0.00000 0.00001 1.90617 A8 1.93106 0.00000 -0.00001 0.00000 -0.00001 1.93105 A9 1.93091 -0.00001 -0.00002 0.00001 -0.00001 1.93090 A10 1.90335 -0.00001 0.00001 -0.00002 -0.00001 1.90333 A11 1.90041 -0.00000 -0.00000 -0.00001 -0.00002 1.90039 A12 1.89150 0.00001 0.00001 0.00002 0.00003 1.89153 A13 1.89639 0.00000 0.00002 0.00000 0.00002 1.89641 A14 1.92120 0.00000 0.00001 0.00000 0.00001 1.92121 A15 2.26104 0.00000 -0.00003 0.00002 -0.00001 2.26103 A16 2.10095 -0.00001 0.00002 -0.00002 -0.00000 2.10094 A17 2.38355 -0.00001 -0.00000 -0.00001 -0.00002 2.38353 A18 2.07699 -0.00000 -0.00001 0.00001 0.00000 2.07699 A19 1.82263 0.00001 0.00001 0.00001 0.00002 1.82265 A20 1.93624 -0.00002 -0.00002 -0.00001 -0.00003 1.93621 A21 2.23963 0.00001 -0.00000 -0.00000 -0.00001 2.23963 A22 2.10731 0.00002 0.00002 0.00002 0.00004 2.10735 A23 1.85669 0.00003 0.00002 0.00002 0.00004 1.85673 A24 2.07889 0.00003 -0.00003 0.00006 0.00003 2.07892 A25 2.25616 -0.00003 0.00000 -0.00010 -0.00010 2.25605 A26 1.94397 -0.00000 -0.00003 0.00001 -0.00002 1.94395 A27 1.86505 -0.00002 0.00001 -0.00002 -0.00001 1.86505 A28 2.22318 -0.00002 0.00000 -0.00002 -0.00002 2.22316 A29 2.19489 0.00004 -0.00002 0.00005 0.00003 2.19492 A30 1.98473 0.00000 -0.00001 0.00001 0.00000 1.98473 A31 2.15090 0.00002 0.00000 0.00001 0.00002 2.15091 A32 2.16966 -0.00005 0.00001 -0.00003 -0.00002 2.16964 A33 1.96262 0.00003 -0.00001 0.00002 0.00001 1.96262 A34 2.20931 -0.00000 -0.00000 -0.00001 -0.00001 2.20930 A35 2.03366 -0.00000 0.00004 -0.00002 0.00002 2.03368 A36 2.04019 0.00000 -0.00004 0.00002 -0.00001 2.04018 A37 2.03788 -0.00001 -0.00001 0.00000 -0.00000 2.03788 A38 2.15572 -0.00002 -0.00003 -0.00002 -0.00005 2.15568 A39 2.11848 0.00003 -0.00002 0.00005 0.00003 2.11850 A40 2.00898 -0.00001 0.00005 -0.00003 0.00002 2.00900 A41 2.13413 -0.00004 -0.00011 -0.00004 -0.00015 2.13398 A42 2.11623 0.00000 -0.00001 -0.00001 -0.00002 2.11622 A43 2.03249 0.00004 0.00004 0.00005 0.00008 2.03257 A44 1.91478 0.00001 -0.00044 0.00001 -0.00043 1.91435 A45 1.91088 0.00000 0.00001 0.00000 0.00001 1.91090 A46 1.92026 -0.00000 0.00044 0.00000 0.00044 1.92070 A47 1.91169 -0.00001 0.00009 -0.00001 0.00008 1.91178 A48 1.89587 0.00000 0.00003 0.00001 0.00003 1.89591 A49 1.91026 -0.00000 -0.00012 -0.00002 -0.00014 1.91012 A50 1.92593 -0.00002 -0.00009 -0.00004 -0.00013 1.92580 A51 1.92767 0.00002 0.00010 0.00006 0.00016 1.92783 A52 1.92450 0.00000 -0.00001 -0.00002 -0.00002 1.92448 A53 1.89328 0.00000 0.00001 0.00001 0.00001 1.89329 A54 1.89606 0.00000 0.00001 -0.00001 -0.00001 1.89606 A55 1.89561 -0.00000 -0.00002 0.00001 -0.00001 1.89560 D1 0.98642 -0.00000 -0.00011 -0.00007 -0.00019 0.98623 D2 3.08164 -0.00001 -0.00010 -0.00010 -0.00020 3.08144 D3 -1.10509 0.00000 -0.00011 -0.00006 -0.00017 -1.10526 D4 -3.13103 0.00001 -0.00016 -0.00001 -0.00017 -3.13120 D5 -1.03581 0.00000 -0.00014 -0.00004 -0.00018 -1.03598 D6 1.06066 0.00001 -0.00015 0.00000 -0.00015 1.06050 D7 -1.08151 -0.00001 -0.00023 -0.00008 -0.00031 -1.08182 D8 1.01371 -0.00001 -0.00021 -0.00011 -0.00032 1.01339 D9 3.11017 -0.00000 -0.00023 -0.00007 -0.00029 3.10988 D10 1.16361 0.00001 0.00030 -0.00054 -0.00024 1.16337 D11 -1.00555 -0.00002 0.00038 -0.00060 -0.00023 -1.00577 D12 -3.00848 -0.00000 0.00039 -0.00054 -0.00016 -3.00864 D13 -1.07555 -0.00001 -0.00048 0.00022 -0.00026 -1.07582 D14 2.17318 -0.00000 0.00026 0.00068 0.00094 2.17412 D15 1.10339 -0.00001 -0.00048 0.00027 -0.00021 1.10318 D16 -1.93106 0.00000 0.00027 0.00073 0.00100 -1.93006 D17 3.11010 -0.00000 -0.00044 0.00026 -0.00018 3.10992 D18 0.07565 0.00001 0.00031 0.00072 0.00103 0.07668 D19 -3.13127 -0.00000 0.00008 -0.00016 -0.00008 -3.13135 D20 0.00281 0.00001 -0.00003 0.00014 0.00011 0.00292 D21 0.00889 -0.00001 0.00008 -0.00019 -0.00012 0.00877 D22 -3.14022 0.00000 -0.00003 0.00011 0.00008 -3.14014 D23 0.00093 -0.00000 0.00006 -0.00004 0.00001 0.00094 D24 3.13524 -0.00000 -0.00006 -0.00006 -0.00012 3.13512 D25 -3.13938 0.00000 0.00005 -0.00001 0.00004 -3.13934 D26 -0.00507 0.00000 -0.00006 -0.00003 -0.00009 -0.00516 D27 3.14063 0.00001 -0.00008 0.00025 0.00018 3.14080 D28 0.00102 0.00001 -0.00011 0.00025 0.00014 0.00116 D29 0.00582 0.00001 0.00002 -0.00002 0.00000 0.00582 D30 -3.13378 -0.00000 -0.00001 -0.00002 -0.00004 -3.13382 D31 3.13178 -0.00001 -0.00000 -0.00021 -0.00021 3.13158 D32 0.00113 -0.00001 0.00006 -0.00024 -0.00018 0.00096 D33 -0.01514 -0.00000 -0.00008 0.00001 -0.00007 -0.01521 D34 3.13739 -0.00001 -0.00002 -0.00002 -0.00004 3.13735 D35 0.00576 -0.00001 0.00005 0.00002 0.00007 0.00583 D36 -3.13765 -0.00000 0.00008 0.00002 0.00010 -3.13755 D37 -3.06867 0.00002 0.00052 0.00037 0.00089 -3.06778 D38 -0.01610 0.00001 -0.00010 -0.00002 -0.00012 -0.01622 D39 3.06088 -0.00001 -0.00059 -0.00042 -0.00101 3.05987 D40 -0.09142 -0.00001 -0.00065 -0.00039 -0.00105 -0.09247 D41 0.01979 -0.00000 0.00011 0.00000 0.00012 0.01991 D42 -3.13251 -0.00000 0.00005 0.00003 0.00008 -3.13243 D43 -0.00877 0.00001 -0.00010 0.00019 0.00009 -0.00868 D44 -3.13746 0.00000 -0.00002 0.00015 0.00013 -3.13733 D45 0.01238 -0.00000 0.00012 -0.00006 0.00005 0.01244 D46 -3.13493 -0.00000 -0.00002 0.00004 0.00003 -3.13490 D47 -0.00945 0.00000 -0.00011 0.00001 -0.00010 -0.00956 D48 3.13945 -0.00000 0.00001 0.00002 0.00003 3.13948 D49 3.13725 0.00000 0.00001 -0.00009 -0.00008 3.13717 D50 0.00297 0.00000 0.00012 -0.00007 0.00005 0.00302 D51 0.09297 -0.00001 0.00083 -0.00088 -0.00005 0.09292 D52 -3.05379 -0.00001 0.00071 -0.00078 -0.00007 -3.05387 D53 -3.12096 -0.00002 0.00103 -0.00028 0.00075 -3.12021 D54 0.02224 -0.00001 0.00084 -0.00030 0.00054 0.02278 D55 0.00107 0.00002 -0.00089 0.00008 -0.00081 0.00026 D56 -3.11184 0.00001 0.00266 0.00005 0.00271 -3.10913 D57 3.14115 0.00001 -0.00071 0.00010 -0.00062 3.14053 D58 0.02824 0.00000 0.00283 0.00007 0.00290 0.03114 D59 2.16564 -0.00000 0.01089 -0.00003 0.01086 2.17650 D60 0.06723 0.00000 0.01104 -0.00003 0.01102 0.07825 D61 -2.03280 0.00000 0.01092 -0.00001 0.01091 -2.02189 D62 -1.00335 0.00000 0.00751 -0.00000 0.00750 -0.99584 D63 -3.10175 0.00000 0.00766 -0.00000 0.00766 -3.09409 D64 1.08140 0.00001 0.00753 0.00002 0.00755 1.08895 D65 -2.12200 0.00000 -0.00266 -0.00044 -0.00310 -2.12510 D66 2.06793 0.00000 -0.00267 -0.00046 -0.00313 2.06480 D67 -0.02731 -0.00001 -0.00271 -0.00049 -0.00320 -0.03052 D68 1.04668 -0.00000 0.00069 -0.00046 0.00023 1.04691 D69 -1.04657 -0.00000 0.00067 -0.00048 0.00019 -1.04638 D70 3.14137 -0.00001 0.00064 -0.00052 0.00012 3.14149 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.017326 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-1.404169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.840199 -4.735165 0.627021 2 6 0 7.514233 -5.738925 1.549564 3 8 0 6.181389 -5.358328 -0.425383 4 6 0 4.492816 -0.838361 2.438692 5 6 0 4.776611 -2.221766 2.184413 6 6 0 4.183217 -3.467633 2.499683 7 7 0 4.870719 -4.444461 2.006721 8 7 0 5.929887 -3.882674 1.365342 9 6 0 5.893572 -2.550784 1.440617 10 7 0 6.797984 -1.702077 0.895608 11 6 0 6.538508 -0.451902 1.116352 12 7 0 5.467646 -0.029462 1.840016 13 1 0 7.569689 -4.078353 0.183184 14 1 0 8.194860 -6.353407 0.971754 15 1 0 8.071399 -5.228942 2.327449 16 1 0 6.777793 -6.379009 2.020570 17 1 0 5.451708 -5.855674 -0.075235 18 7 0 7.303728 0.587147 0.660054 19 1 0 3.290837 -3.654878 3.060827 20 1 0 5.359495 0.955633 1.952627 21 8 0 3.590331 -0.345345 3.052677 22 6 0 8.282061 0.287445 -0.117601 23 7 0 9.120906 1.183781 -0.616977 24 1 0 8.473750 -0.731237 -0.410930 25 6 0 9.005444 2.600403 -0.324310 26 6 0 10.183624 0.796268 -1.521274 27 1 0 9.941418 2.966731 0.083145 28 1 0 8.216433 2.756090 0.390444 29 1 0 8.783753 3.151018 -1.232629 30 1 0 11.147322 1.085676 -1.116507 31 1 0 10.056440 1.278628 -2.484643 32 1 0 10.178226 -0.274437 -1.668269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520836 0.000000 3 O 1.389214 2.412829 0.000000 4 C 4.896676 5.825378 5.611087 0.000000 5 C 3.605696 4.502001 4.315374 1.434923 0.000000 6 C 3.488990 4.142120 4.015399 2.648139 1.415519 7 N 2.422175 2.978724 2.910007 3.651488 2.231772 8 N 1.449320 2.447398 2.333989 3.533425 2.181637 9 C 2.515862 3.578080 3.383356 2.427068 1.381698 10 N 3.045249 4.151724 3.936162 2.905325 2.452967 11 C 4.321667 5.393730 5.155337 2.466331 2.716147 12 N 5.049643 6.072137 5.834233 1.401080 2.324293 13 H 1.077288 2.151178 1.983952 5.005198 3.905524 14 H 2.138376 1.083838 2.645040 6.802408 5.497765 15 H 2.156647 1.084260 3.341700 5.665318 4.463093 16 H 2.155944 1.083466 2.716648 6.007888 4.616735 17 H 1.917449 2.628233 0.949943 5.693218 4.332096 18 N 5.342561 6.391771 6.147072 3.618957 4.074308 19 H 4.437162 4.946135 4.838460 3.124832 2.242641 20 H 6.027843 7.044321 6.796804 2.050806 3.238725 21 O 5.976283 6.837182 6.628761 1.197715 2.383715 22 C 5.278261 6.299693 6.031774 4.707488 4.887084 23 N 6.463983 7.429613 7.174723 5.902998 6.190189 24 H 4.447164 5.462705 5.163825 4.896903 4.756713 25 C 7.707391 8.676376 8.445526 6.310554 6.886947 26 C 6.811051 7.698340 7.422797 7.123106 7.216401 27 H 8.320611 9.155875 9.148936 7.050858 7.616499 28 H 7.620294 8.602436 8.405400 5.566033 6.311081 29 H 8.332322 9.401243 8.934927 6.914180 7.523309 30 H 7.448046 8.178169 8.164761 7.786129 7.900709 31 H 7.496157 8.484321 7.956492 7.724946 7.869526 32 H 6.025685 6.878367 6.585242 7.036265 6.914672 6 7 8 9 10 6 C 0.000000 7 N 1.292232 0.000000 8 N 2.123639 1.359709 0.000000 9 C 2.210780 2.225470 1.334510 0.000000 10 N 3.539386 3.531232 2.393585 1.354732 0.000000 11 C 4.068861 4.417557 3.493224 2.219549 1.295760 12 N 3.729066 4.458288 3.909760 2.588049 2.336525 13 H 4.148172 3.277767 2.030945 2.593062 2.598031 14 H 5.172575 3.970534 3.374838 4.469418 4.857152 15 H 4.271982 3.310986 2.706319 3.563977 4.013793 16 H 3.929056 2.716541 2.716607 3.971586 4.810368 17 H 3.733900 2.581397 2.489306 3.662697 4.472959 18 N 5.437193 5.748924 4.729078 3.527666 2.356228 19 H 1.070648 2.056845 3.145019 3.258579 4.560887 20 H 4.609575 5.422439 4.907083 3.583623 3.201557 21 O 3.225833 4.419974 4.564352 3.573180 4.096670 22 C 6.144209 6.208135 5.012159 4.023489 2.680909 23 N 7.465252 7.524958 6.307231 5.347556 4.001507 24 H 5.862440 5.710946 4.422436 3.660095 2.336185 25 C 8.249234 8.494691 7.371856 6.271638 4.987225 26 C 8.387719 8.254633 6.951211 6.195168 4.852381 27 H 8.966469 9.183567 8.040570 6.976443 5.686743 28 H 7.710411 8.102721 7.088858 5.887398 4.705575 29 H 8.882658 9.137644 8.022894 6.928920 5.659081 30 H 9.072387 8.929318 7.620086 6.882195 5.544088 31 H 9.047942 8.934082 7.647867 6.884877 5.561316 32 H 7.969219 7.685329 6.345908 5.762394 4.476344 11 12 13 14 15 11 C 0.000000 12 N 1.359739 0.000000 13 H 3.883978 4.853575 0.000000 14 H 6.131245 6.941459 2.487679 0.000000 15 H 5.161068 5.835385 2.484640 1.765665 0.000000 16 H 6.000456 6.485818 3.048951 1.763165 1.757910 17 H 5.639306 6.132959 2.776957 2.978053 3.609496 18 N 1.368719 2.267976 4.697344 7.004467 6.098887 19 H 4.958569 4.401423 5.173851 5.974590 5.086187 20 H 2.017568 0.997391 5.775543 7.900852 6.763422 21 O 3.528803 2.257131 6.164789 7.850396 6.667491 22 C 2.260365 3.442909 4.433750 6.730171 6.037646 23 N 3.514067 4.566736 5.544059 7.758275 7.134012 24 H 2.481085 3.820459 3.517596 5.796411 5.281094 25 C 4.180651 4.910856 6.850163 9.083366 8.318829 26 C 4.669248 5.849833 5.787899 7.828680 7.455020 27 H 4.932987 5.663780 7.434267 9.523920 8.700743 28 H 3.692368 4.173294 6.868103 9.128051 8.217892 29 H 4.851790 5.527492 7.466076 9.774466 9.132653 30 H 5.347052 6.499483 6.415283 8.271506 7.822822 31 H 5.323321 6.439783 6.480624 8.582547 8.333372 32 H 4.586192 5.878574 4.970123 6.917899 6.704596 16 17 18 19 20 16 H 0.000000 17 H 2.534714 0.000000 18 N 7.117229 6.743929 0.000000 19 H 4.545535 4.398608 6.313619 0.000000 20 H 7.470820 7.107364 2.363592 5.173419 0.000000 21 O 6.901467 6.603959 4.514809 3.323066 2.456134 22 C 7.160741 6.763919 1.285187 7.110319 3.643311 23 N 8.345216 7.956785 2.299765 8.421911 4.561045 24 H 6.378541 5.958631 2.062546 6.889366 4.257995 25 C 9.544147 9.175855 2.813896 9.123839 4.602462 26 C 8.696491 8.290380 3.618802 9.397812 5.946899 27 H 10.055098 9.900374 3.598979 9.845940 5.341676 28 H 9.390262 9.056657 2.368550 8.514279 3.720774 29 H 10.267843 9.672776 3.513710 9.743004 5.166345 30 H 9.200846 9.039171 4.263557 10.082030 6.552514 31 H 9.470263 8.826499 4.236118 10.043163 6.469543 32 H 7.901663 7.485181 3.798178 9.012650 6.151758 21 22 23 24 25 21 O 0.000000 22 C 5.697667 0.000000 23 N 6.811156 1.325314 0.000000 24 H 5.999439 1.077265 2.031886 0.000000 25 C 7.028863 2.432239 1.451139 3.374912 0.000000 26 C 8.105296 2.417673 1.448202 2.547510 2.464901 27 H 7.753984 3.157901 2.083824 4.009131 1.084557 28 H 6.173103 2.521235 2.074879 3.587459 1.075941 29 H 7.586833 3.113685 2.088713 3.980352 1.085066 30 H 8.748601 3.137627 2.089381 3.308625 2.740368 31 H 8.666589 3.119897 2.091028 3.293137 2.742029 32 H 8.105104 2.513110 2.085555 2.166750 3.383246 26 27 28 29 30 26 C 0.000000 27 H 2.709932 0.000000 28 H 3.371262 1.764759 0.000000 29 H 2.754597 1.762218 1.764140 0.000000 30 H 1.084576 2.536087 3.694766 3.140952 0.000000 31 H 1.084863 3.075136 3.719496 2.587106 1.760412 32 H 1.080762 3.691707 4.155842 3.723988 1.758834 31 32 31 H 0.000000 32 H 1.758781 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290565 -2.060783 0.026543 2 6 0 3.056222 -2.636587 -1.154626 3 8 0 2.813000 -2.486810 1.241235 4 6 0 0.781817 2.597645 0.013673 5 6 0 1.701811 1.496472 0.007874 6 6 0 3.107424 1.331229 0.033215 7 7 0 3.425590 0.078949 0.012517 8 7 0 2.256134 -0.613147 -0.034222 9 6 0 1.204135 0.207877 -0.022614 10 7 0 -0.096223 -0.171093 -0.049984 11 6 0 -0.928817 0.821668 -0.035585 12 7 0 -0.536290 2.123282 -0.010795 13 1 0 1.263205 -2.384345 0.006852 14 1 0 3.055551 -3.718315 -1.087026 15 1 0 2.595177 -2.340124 -2.090130 16 1 0 4.081311 -2.285748 -1.152743 17 1 0 3.681982 -2.117257 1.344640 18 7 0 -2.290785 0.686643 -0.049915 19 1 0 3.864303 2.087726 0.066895 20 1 0 -1.257687 2.811990 -0.003258 21 8 0 1.001510 3.774815 0.036648 22 6 0 -2.754579 -0.509473 0.026943 23 7 0 -4.048357 -0.795679 0.000867 24 1 0 -2.100050 -1.360033 0.119895 25 6 0 -5.066723 0.231181 -0.118687 26 6 0 -4.518976 -2.159084 0.130990 27 1 0 -5.705220 0.015298 -0.968381 28 1 0 -4.596235 1.188965 -0.256317 29 1 0 -5.678298 0.254639 0.777301 30 1 0 -5.108785 -2.438603 -0.735209 31 1 0 -5.137188 -2.263933 1.016286 32 1 0 -3.681910 -2.837853 0.212487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841414 0.2571865 0.1855241 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8459178366 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000005 -0.000001 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268271181 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024813 -0.000000556 0.000036980 2 6 -0.000004359 -0.000000853 -0.000004054 3 8 -0.000052132 -0.000027536 -0.000008304 4 6 0.000000830 -0.000050253 0.000040243 5 6 -0.000066799 0.000032326 -0.000003157 6 6 -0.000019039 0.000004297 0.000002209 7 7 0.000030411 0.000009890 0.000003275 8 7 -0.000022784 -0.000008090 0.000017406 9 6 0.000082260 -0.000034124 -0.000038886 10 7 0.000001562 0.000043240 -0.000023854 11 6 -0.000042151 -0.000020572 0.000039870 12 7 0.000025523 0.000020873 -0.000025491 13 1 0.000011284 0.000011280 0.000006461 14 1 0.000006241 -0.000006345 0.000004855 15 1 0.000009510 0.000001241 -0.000004605 16 1 0.000003913 0.000002632 -0.000012009 17 1 0.000042654 0.000014768 -0.000013804 18 7 0.000046352 0.000020804 -0.000042884 19 1 -0.000003126 0.000001372 -0.000001388 20 1 -0.000003873 -0.000005475 0.000003655 21 8 -0.000008439 0.000009106 -0.000002090 22 6 -0.000003996 0.000009928 0.000025854 23 7 -0.000010836 0.000006638 -0.000022757 24 1 0.000017701 0.000000714 -0.000000193 25 6 0.000011709 -0.000029560 0.000013531 26 6 -0.000014463 -0.000006075 -0.000005491 27 1 -0.000004414 0.000001523 0.000002832 28 1 -0.000006652 0.000004321 0.000008167 29 1 -0.000006058 -0.000001857 0.000001855 30 1 -0.000006033 0.000002589 0.000004122 31 1 0.000004404 -0.000005067 -0.000006802 32 1 0.000005613 -0.000001179 0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082260 RMS 0.000021927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059220 RMS 0.000012774 Search for a local minimum. Step number 62 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.07D-07 DEPred=-1.40D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.42D-02 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00022 0.00164 0.00217 0.00279 0.00541 Eigenvalues --- 0.00650 0.00866 0.00917 0.01221 0.01373 Eigenvalues --- 0.01725 0.01910 0.02138 0.02197 0.02644 Eigenvalues --- 0.03252 0.04536 0.05278 0.05509 0.05538 Eigenvalues --- 0.06322 0.06357 0.06549 0.07064 0.07478 Eigenvalues --- 0.07533 0.07663 0.07724 0.08256 0.09318 Eigenvalues --- 0.15432 0.15775 0.15862 0.15929 0.15974 Eigenvalues --- 0.16046 0.16149 0.16284 0.16316 0.16500 Eigenvalues --- 0.16541 0.17441 0.17901 0.20613 0.22154 Eigenvalues --- 0.23362 0.23977 0.24499 0.25014 0.25254 Eigenvalues --- 0.25805 0.26336 0.26735 0.28058 0.28385 Eigenvalues --- 0.30590 0.33510 0.33555 0.33757 0.33814 Eigenvalues --- 0.33867 0.33991 0.34061 0.34075 0.34131 Eigenvalues --- 0.34184 0.34434 0.35107 0.36177 0.36618 Eigenvalues --- 0.37009 0.37654 0.37911 0.39370 0.39751 Eigenvalues --- 0.43879 0.45368 0.47321 0.48465 0.48950 Eigenvalues --- 0.49646 0.51136 0.51427 0.54238 0.63681 Eigenvalues --- 0.66328 0.70953 0.71676 0.85097 0.96400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.56649511D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12814 -2.00000 0.87186 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147484 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87396 -0.00000 -0.00001 -0.00001 -0.00002 2.87394 R2 2.62523 0.00003 0.00002 0.00002 0.00005 2.62528 R3 2.73882 -0.00000 0.00003 -0.00002 0.00001 2.73882 R4 2.03578 0.00001 0.00001 0.00001 0.00002 2.03580 R5 2.04816 0.00000 0.00000 0.00000 0.00001 2.04817 R6 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R7 2.04745 -0.00001 -0.00001 -0.00001 -0.00002 2.04744 R8 1.79513 -0.00005 -0.00005 -0.00001 -0.00007 1.79507 R9 2.71161 -0.00002 -0.00004 -0.00001 -0.00006 2.71155 R10 2.64766 0.00003 0.00004 0.00003 0.00007 2.64773 R11 2.26335 0.00001 0.00000 0.00000 0.00001 2.26336 R12 2.67494 -0.00000 -0.00000 0.00000 0.00000 2.67495 R13 2.61103 0.00006 0.00008 0.00002 0.00010 2.61113 R14 2.44196 0.00001 -0.00000 0.00000 0.00000 2.44197 R15 2.02323 0.00000 0.00001 -0.00000 0.00000 2.02324 R16 2.56948 -0.00001 -0.00000 -0.00001 -0.00001 2.56947 R17 2.52186 -0.00000 -0.00000 0.00002 0.00001 2.52187 R18 2.56007 0.00001 -0.00001 0.00001 0.00000 2.56007 R19 2.44863 -0.00002 -0.00000 -0.00000 -0.00000 2.44863 R20 2.56953 -0.00000 -0.00003 -0.00000 -0.00004 2.56950 R21 2.58650 0.00003 0.00002 0.00002 0.00005 2.58655 R22 1.88480 -0.00000 -0.00000 -0.00000 -0.00001 1.88479 R23 2.42865 -0.00002 -0.00000 -0.00003 -0.00003 2.42862 R24 2.50448 -0.00004 -0.00004 0.00003 -0.00001 2.50447 R25 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R26 2.74226 -0.00002 -0.00002 -0.00000 -0.00002 2.74223 R27 2.73670 -0.00000 -0.00003 0.00003 -0.00000 2.73670 R28 2.04952 -0.00000 -0.00001 -0.00003 -0.00004 2.04948 R29 2.03323 0.00001 0.00001 0.00002 0.00003 2.03326 R30 2.05048 -0.00000 0.00000 0.00002 0.00002 2.05050 R31 2.04955 -0.00000 -0.00001 -0.00002 -0.00003 2.04953 R32 2.05009 0.00000 0.00001 0.00001 0.00003 2.05012 R33 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A1 1.95374 -0.00001 0.00002 -0.00001 0.00001 1.95375 A2 1.93646 0.00003 0.00004 0.00004 0.00008 1.93653 A3 1.93072 -0.00001 -0.00002 -0.00003 -0.00005 1.93067 A4 1.93040 -0.00000 0.00002 0.00002 0.00005 1.93045 A5 1.85721 0.00001 0.00002 -0.00002 0.00000 1.85721 A6 1.85103 -0.00002 -0.00009 -0.00001 -0.00009 1.85094 A7 1.90617 0.00001 0.00000 0.00001 0.00002 1.90618 A8 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A9 1.93090 -0.00001 0.00001 -0.00000 0.00000 1.93090 A10 1.90333 -0.00001 -0.00003 -0.00002 -0.00005 1.90329 A11 1.90039 -0.00000 -0.00002 -0.00001 -0.00003 1.90036 A12 1.89153 0.00001 0.00003 0.00001 0.00005 1.89158 A13 1.89641 -0.00000 0.00000 0.00001 0.00002 1.89643 A14 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92121 A15 2.26103 0.00001 0.00002 0.00001 0.00003 2.26106 A16 2.10094 -0.00001 -0.00002 -0.00001 -0.00003 2.10091 A17 2.38353 -0.00000 -0.00002 -0.00001 -0.00003 2.38350 A18 2.07699 0.00000 0.00001 0.00001 0.00002 2.07701 A19 1.82265 0.00000 0.00001 0.00000 0.00001 1.82266 A20 1.93621 -0.00001 -0.00002 0.00000 -0.00002 1.93619 A21 2.23963 0.00000 -0.00001 -0.00000 -0.00001 2.23962 A22 2.10735 0.00001 0.00003 -0.00000 0.00002 2.10738 A23 1.85673 0.00001 0.00003 0.00000 0.00003 1.85676 A24 2.07892 0.00001 0.00008 0.00001 0.00008 2.07900 A25 2.25605 -0.00002 -0.00013 -0.00005 -0.00018 2.25587 A26 1.94395 0.00001 0.00000 0.00001 0.00002 1.94396 A27 1.86505 -0.00002 -0.00003 -0.00001 -0.00004 1.86500 A28 2.22316 -0.00001 -0.00003 -0.00002 -0.00005 2.22311 A29 2.19492 0.00003 0.00006 0.00003 0.00009 2.19501 A30 1.98473 0.00000 0.00001 0.00001 0.00002 1.98475 A31 2.15091 0.00001 0.00002 0.00001 0.00003 2.15094 A32 2.16964 -0.00004 -0.00004 -0.00003 -0.00008 2.16956 A33 1.96262 0.00003 0.00003 0.00003 0.00005 1.96268 A34 2.20930 -0.00000 -0.00001 -0.00001 -0.00002 2.20928 A35 2.03368 -0.00000 -0.00002 -0.00000 -0.00002 2.03367 A36 2.04018 0.00001 0.00003 0.00001 0.00004 2.04021 A37 2.03788 -0.00001 0.00000 0.00000 0.00001 2.03789 A38 2.15568 -0.00002 -0.00003 -0.00006 -0.00009 2.15559 A39 2.11850 0.00003 0.00006 0.00002 0.00008 2.11859 A40 2.00900 -0.00000 -0.00003 0.00004 0.00000 2.00901 A41 2.13398 -0.00004 -0.00007 -0.00010 -0.00017 2.13381 A42 2.11622 0.00000 -0.00001 -0.00000 -0.00001 2.11621 A43 2.03257 0.00003 0.00006 0.00007 0.00014 2.03271 A44 1.91435 0.00001 -0.00001 -0.00014 -0.00015 1.91420 A45 1.91090 0.00000 0.00000 0.00000 0.00001 1.91091 A46 1.92070 -0.00000 0.00003 0.00016 0.00020 1.92089 A47 1.91178 -0.00000 -0.00001 0.00002 0.00001 1.91179 A48 1.89591 0.00000 0.00001 0.00002 0.00003 1.89594 A49 1.91012 -0.00000 -0.00003 -0.00007 -0.00010 1.91002 A50 1.92580 -0.00001 -0.00006 -0.00007 -0.00013 1.92567 A51 1.92783 0.00002 0.00008 0.00008 0.00016 1.92799 A52 1.92448 0.00000 -0.00002 0.00002 -0.00000 1.92448 A53 1.89329 0.00000 0.00001 -0.00000 0.00000 1.89329 A54 1.89606 0.00000 -0.00002 -0.00002 -0.00004 1.89601 A55 1.89560 -0.00000 0.00000 0.00000 0.00001 1.89561 D1 0.98623 -0.00000 -0.00012 -0.00004 -0.00016 0.98607 D2 3.08144 -0.00001 -0.00015 -0.00006 -0.00021 3.08123 D3 -1.10526 -0.00000 -0.00010 -0.00004 -0.00014 -1.10540 D4 -3.13120 0.00000 -0.00005 0.00001 -0.00004 -3.13123 D5 -1.03598 0.00000 -0.00008 -0.00000 -0.00008 -1.03607 D6 1.06050 0.00001 -0.00003 0.00001 -0.00002 1.06049 D7 -1.08182 -0.00000 -0.00015 0.00001 -0.00014 -1.08196 D8 1.01339 -0.00000 -0.00018 -0.00001 -0.00018 1.01321 D9 3.10988 0.00000 -0.00013 0.00001 -0.00012 3.10976 D10 1.16337 0.00001 -0.00064 -0.00038 -0.00102 1.16235 D11 -1.00577 -0.00002 -0.00072 -0.00044 -0.00116 -1.00694 D12 -3.00864 -0.00001 -0.00064 -0.00044 -0.00108 -3.00971 D13 -1.07582 -0.00000 0.00016 0.00015 0.00031 -1.07551 D14 2.17412 -0.00000 0.00084 0.00054 0.00138 2.17551 D15 1.10318 -0.00000 0.00022 0.00018 0.00041 1.10359 D16 -1.93006 0.00000 0.00091 0.00058 0.00148 -1.92858 D17 3.10992 -0.00000 0.00022 0.00017 0.00038 3.11031 D18 0.07668 0.00000 0.00090 0.00056 0.00146 0.07814 D19 -3.13135 -0.00000 -0.00020 -0.00008 -0.00028 -3.13163 D20 0.00292 0.00001 0.00019 0.00009 0.00028 0.00320 D21 0.00877 -0.00001 -0.00025 -0.00011 -0.00036 0.00841 D22 -3.14014 -0.00000 0.00014 0.00007 0.00021 -3.13994 D23 0.00094 -0.00000 -0.00005 -0.00005 -0.00010 0.00085 D24 3.13512 -0.00000 -0.00009 -0.00001 -0.00010 3.13502 D25 -3.13934 0.00000 -0.00001 -0.00002 -0.00003 -3.13936 D26 -0.00516 0.00000 -0.00005 0.00002 -0.00003 -0.00519 D27 3.14080 0.00001 0.00033 0.00018 0.00051 3.14131 D28 0.00116 0.00000 0.00032 0.00014 0.00046 0.00163 D29 0.00582 0.00000 -0.00002 0.00002 -0.00000 0.00582 D30 -3.13382 -0.00000 -0.00003 -0.00001 -0.00005 -3.13387 D31 3.13158 -0.00001 -0.00027 -0.00015 -0.00043 3.13115 D32 0.00096 -0.00001 -0.00032 -0.00013 -0.00045 0.00051 D33 -0.01521 -0.00000 0.00000 -0.00003 -0.00003 -0.01524 D34 3.13735 -0.00000 -0.00004 -0.00001 -0.00005 3.13731 D35 0.00583 -0.00001 0.00003 -0.00000 0.00003 0.00586 D36 -3.13755 -0.00000 0.00004 0.00003 0.00007 -3.13747 D37 -3.06778 0.00001 0.00055 0.00031 0.00086 -3.06692 D38 -0.01622 0.00001 -0.00003 -0.00002 -0.00005 -0.01627 D39 3.05987 -0.00001 -0.00062 -0.00034 -0.00096 3.05891 D40 -0.09247 -0.00000 -0.00058 -0.00036 -0.00094 -0.09341 D41 0.01991 -0.00000 0.00001 0.00003 0.00005 0.01996 D42 -3.13243 -0.00000 0.00005 0.00001 0.00007 -3.13236 D43 -0.00868 0.00001 0.00024 0.00009 0.00033 -0.00835 D44 -3.13733 0.00000 0.00019 0.00012 0.00031 -3.13702 D45 0.01244 -0.00000 -0.00007 -0.00003 -0.00010 0.01233 D46 -3.13490 0.00000 0.00006 -0.00002 0.00005 -3.13485 D47 -0.00956 0.00000 -0.00001 0.00001 0.00001 -0.00955 D48 3.13948 0.00000 0.00003 -0.00002 0.00001 3.13949 D49 3.13717 -0.00000 -0.00013 0.00000 -0.00012 3.13704 D50 0.00302 -0.00000 -0.00009 -0.00004 -0.00012 0.00290 D51 0.09292 -0.00001 -0.00115 -0.00014 -0.00129 0.09163 D52 -3.05387 -0.00001 -0.00103 -0.00013 -0.00116 -3.05503 D53 -3.12021 -0.00002 -0.00031 0.00024 -0.00007 -3.12028 D54 0.02278 -0.00001 -0.00035 0.00019 -0.00016 0.02262 D55 0.00026 0.00001 0.00004 -0.00020 -0.00015 0.00011 D56 -3.10913 0.00001 0.00024 0.00101 0.00125 -3.10788 D57 3.14053 0.00001 0.00008 -0.00015 -0.00007 3.14046 D58 0.03114 0.00000 0.00028 0.00106 0.00134 0.03248 D59 2.17650 -0.00000 0.00069 0.00381 0.00450 2.18100 D60 0.07825 -0.00000 0.00070 0.00387 0.00458 0.08283 D61 -2.02189 0.00000 0.00072 0.00385 0.00457 -2.01732 D62 -0.99584 0.00000 0.00050 0.00266 0.00316 -0.99268 D63 -3.09409 0.00000 0.00051 0.00272 0.00324 -3.09085 D64 1.08895 0.00001 0.00053 0.00270 0.00323 1.09218 D65 -2.12510 0.00000 -0.00069 -0.00159 -0.00228 -2.12737 D66 2.06480 0.00000 -0.00071 -0.00160 -0.00231 2.06250 D67 -0.03052 -0.00001 -0.00076 -0.00166 -0.00242 -0.03293 D68 1.04691 -0.00000 -0.00050 -0.00045 -0.00095 1.04596 D69 -1.04638 -0.00000 -0.00052 -0.00046 -0.00098 -1.04735 D70 3.14149 -0.00001 -0.00057 -0.00052 -0.00109 3.14040 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009109 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-5.956079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.840143 -4.734974 0.627106 2 6 0 7.513854 -5.739594 1.548932 3 8 0 6.181158 -5.357183 -0.425786 4 6 0 4.492750 -0.838193 2.438610 5 6 0 4.776522 -2.221573 2.184351 6 6 0 4.183252 -3.467424 2.499923 7 7 0 4.870961 -4.444297 2.007340 8 7 0 5.930163 -3.882585 1.365961 9 6 0 5.893675 -2.550666 1.440774 10 7 0 6.797978 -1.701939 0.895616 11 6 0 6.538447 -0.451760 1.116262 12 7 0 5.467582 -0.029282 1.839862 13 1 0 7.569888 -4.078090 0.183765 14 1 0 8.194197 -6.353978 0.970675 15 1 0 8.071326 -5.230340 2.327076 16 1 0 6.777212 -6.379704 2.019567 17 1 0 5.451888 -5.855287 -0.075953 18 7 0 7.303620 0.587242 0.659701 19 1 0 3.290839 -3.654611 3.061041 20 1 0 5.359374 0.955812 1.952395 21 8 0 3.590264 -0.345124 3.052559 22 6 0 8.282734 0.287297 -0.116852 23 7 0 9.121508 1.183659 -0.616295 24 1 0 8.475278 -0.731546 -0.409065 25 6 0 9.004714 2.600435 -0.324968 26 6 0 10.184252 0.796151 -1.520561 27 1 0 9.941522 2.968643 0.078808 28 1 0 8.217943 2.755704 0.392363 29 1 0 8.778932 3.149749 -1.233082 30 1 0 11.147685 1.087759 -1.116784 31 1 0 10.055890 1.276534 -2.484777 32 1 0 10.180450 -0.274835 -1.665565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520825 0.000000 3 O 1.389239 2.412846 0.000000 4 C 4.896601 5.826005 5.610415 0.000000 5 C 3.605652 4.502579 4.314842 1.434892 0.000000 6 C 3.489011 4.142470 4.015295 2.648094 1.415521 7 N 2.422233 2.978727 2.910339 3.651441 2.231760 8 N 1.449323 2.447455 2.334051 3.533420 2.181653 9 C 2.515762 3.578539 3.382784 2.427103 1.381752 10 N 3.045190 4.152344 3.935401 2.905334 2.452987 11 C 4.321599 5.394424 5.154487 2.466335 2.716143 12 N 5.049578 6.072852 5.833427 1.401118 2.324301 13 H 1.077301 2.151142 1.983986 5.005001 3.905367 14 H 2.138382 1.083843 2.645001 6.802899 5.498207 15 H 2.156639 1.084261 3.341717 5.666533 4.464166 16 H 2.155932 1.083458 2.716722 6.008553 4.617355 17 H 1.917458 2.627801 0.949908 5.693348 4.332317 18 N 5.342459 6.392479 6.146087 3.619029 4.074337 19 H 4.437204 4.946462 4.838456 3.124776 2.242641 20 H 6.027779 7.045072 6.795953 2.050828 3.238719 21 O 5.976229 6.837818 6.628148 1.197719 2.383706 22 C 5.278045 6.299954 6.030938 4.707557 4.887074 23 N 6.463814 7.429952 7.173880 5.903027 6.190163 24 H 4.446882 5.462475 5.163311 4.897056 4.756762 25 C 7.707143 8.676995 8.444307 6.310257 6.886658 26 C 6.810939 7.698621 7.422049 7.123153 7.216410 27 H 8.322553 9.159051 9.149553 7.053352 7.618981 28 H 7.619955 8.602528 8.404570 5.565994 6.310935 29 H 8.329950 9.400023 8.931296 6.910597 7.519923 30 H 7.449852 8.180679 8.165853 7.787058 7.901955 31 H 7.494203 8.482853 7.953564 7.724010 7.868242 32 H 6.025516 6.878031 6.584956 7.036445 6.914773 6 7 8 9 10 6 C 0.000000 7 N 1.292232 0.000000 8 N 2.123659 1.359703 0.000000 9 C 2.210835 2.225484 1.334518 0.000000 10 N 3.539426 3.531268 2.393648 1.354732 0.000000 11 C 4.068869 4.417565 3.493268 2.219560 1.295758 12 N 3.729075 4.458291 3.909797 2.588089 2.336522 13 H 4.148109 3.277764 2.030889 2.592834 2.597821 14 H 5.172860 3.970573 3.374890 4.469740 4.857626 15 H 4.272572 3.310956 2.706430 3.564876 4.014985 16 H 3.929472 2.716568 2.716670 3.972049 4.810945 17 H 3.734497 2.582340 2.489862 3.662807 4.472830 18 N 5.437226 5.748943 4.729117 3.527675 2.356200 19 H 1.070651 2.056861 3.145044 3.258637 4.560923 20 H 4.609563 5.422430 4.907117 3.583661 3.201563 21 O 3.225801 4.419942 4.564359 3.573229 4.096679 22 C 6.144201 6.208089 5.012110 4.023411 2.680793 23 N 7.465237 7.524924 6.307206 5.347487 4.001417 24 H 5.862485 5.710922 4.422372 3.660024 2.336062 25 C 8.248965 8.494458 7.371680 6.271383 4.986976 26 C 8.387751 8.254661 6.951248 6.195138 4.852341 27 H 8.968970 9.185940 8.042828 6.978738 5.688881 28 H 7.710245 8.102497 7.088634 5.887186 4.705332 29 H 8.879334 9.134665 8.020239 6.925962 5.656360 30 H 9.073786 8.930904 7.621738 6.883594 5.545459 31 H 9.046560 8.932552 7.646327 6.883418 5.559887 32 H 7.969335 7.685396 6.345940 5.762394 4.476314 11 12 13 14 15 11 C 0.000000 12 N 1.359719 0.000000 13 H 3.883773 4.853370 0.000000 14 H 6.131793 6.942024 2.487700 0.000000 15 H 5.162423 5.836768 2.484531 1.765640 0.000000 16 H 6.001124 6.486547 3.048923 1.763146 1.757934 17 H 5.639157 6.132938 2.777014 2.977311 3.609233 18 N 1.368745 2.268020 4.697099 7.005025 6.100309 19 H 4.958566 4.401420 5.173810 5.974876 5.086716 20 H 2.017571 0.997388 5.775345 7.901458 6.764876 21 O 3.528796 2.257147 6.164611 7.850909 6.668701 22 C 2.260379 3.442969 4.433411 6.730311 6.038360 23 N 3.514051 4.566739 5.543792 7.758501 7.134822 24 H 2.481173 3.820613 3.517177 5.796070 5.280983 25 C 4.180372 4.910520 6.849835 9.083894 8.320191 26 C 4.669262 5.849851 5.787733 7.828851 7.455692 27 H 4.935219 5.666127 7.435866 9.526795 8.704921 28 H 3.692230 4.173235 6.867623 9.128051 8.218364 29 H 4.848717 5.523971 7.463974 9.773396 9.132432 30 H 5.348055 6.500239 6.417013 8.274057 7.825760 31 H 5.322301 6.438961 6.478682 8.580836 8.332576 32 H 4.586290 5.878728 4.969890 6.917437 6.704223 16 17 18 19 20 16 H 0.000000 17 H 2.534305 0.000000 18 N 7.117913 6.743611 0.000000 19 H 4.545943 4.399300 6.313649 0.000000 20 H 7.471585 7.107308 2.363683 5.173387 0.000000 21 O 6.902164 6.604175 4.514874 3.323015 2.456124 22 C 7.160991 6.763631 1.285172 7.110321 3.643451 23 N 8.345535 7.956434 2.299695 8.421897 4.561111 24 H 6.378352 5.958571 2.062582 6.889438 4.258231 25 C 9.544711 9.175174 2.813581 9.123542 4.602138 26 C 8.696742 8.289981 3.618733 9.397845 5.946963 27 H 10.058379 9.901641 3.600976 9.848491 5.343959 28 H 9.390378 9.056465 2.368477 8.514126 3.720851 29 H 10.266308 9.669480 3.510785 9.739506 5.162752 30 H 9.203301 9.040538 4.264183 10.083369 6.553001 31 H 9.468728 8.823952 4.235310 10.041822 6.469051 32 H 7.901370 7.485159 3.798183 9.012793 6.151984 21 22 23 24 25 21 O 0.000000 22 C 5.697754 0.000000 23 N 6.811191 1.325311 0.000000 24 H 5.999627 1.077266 2.031888 0.000000 25 C 7.028533 2.432113 1.451126 3.374829 0.000000 26 C 8.105345 2.417664 1.448201 2.547523 2.464994 27 H 7.756463 3.159030 2.083689 4.009899 1.084536 28 H 6.173103 2.521216 2.074885 3.587398 1.075955 29 H 7.583082 3.112204 2.088850 3.979404 1.085078 30 H 8.749354 3.138239 2.089278 3.309456 2.739979 31 H 8.665806 3.119253 2.091153 3.292309 2.742711 32 H 8.105319 2.513131 2.085553 2.166792 3.383302 26 27 28 29 30 26 C 0.000000 27 H 2.708619 0.000000 28 H 3.371276 1.764761 0.000000 29 H 2.756264 1.762233 1.764100 0.000000 30 H 1.084562 2.534165 3.693637 3.142661 0.000000 31 H 1.084877 3.073805 3.720743 2.589652 1.760415 32 H 1.080764 3.690538 4.155800 3.725462 1.758798 31 32 31 H 0.000000 32 H 1.758797 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290493 -2.060714 0.026675 2 6 0 3.056766 -2.637245 -1.153726 3 8 0 2.812096 -2.486243 1.241929 4 6 0 0.781833 2.597663 0.013643 5 6 0 1.701798 1.496505 0.007904 6 6 0 3.107423 1.331303 0.032915 7 7 0 3.425604 0.079032 0.011869 8 7 0 2.256176 -0.613104 -0.034823 9 6 0 1.204122 0.207856 -0.022776 10 7 0 -0.096254 -0.171071 -0.049912 11 6 0 -0.928829 0.821703 -0.035457 12 7 0 -0.536317 2.123301 -0.010710 13 1 0 1.263087 -2.384142 0.006474 14 1 0 3.055996 -3.718939 -1.085517 15 1 0 2.596237 -2.341331 -2.089659 16 1 0 4.081875 -2.286491 -1.151467 17 1 0 3.681416 -2.117562 1.345290 18 7 0 -2.290816 0.686588 -0.049513 19 1 0 3.864281 2.087825 0.066572 20 1 0 -1.257692 2.812028 -0.003113 21 8 0 1.001503 3.774842 0.036563 22 6 0 -2.754496 -0.509637 0.026078 23 7 0 -4.048288 -0.795783 0.000141 24 1 0 -2.099944 -1.360328 0.117671 25 6 0 -5.066500 0.231419 -0.117607 26 6 0 -4.518945 -2.159168 0.130329 27 1 0 -5.708055 0.014237 -0.964636 28 1 0 -4.595985 1.188699 -0.258717 29 1 0 -5.674927 0.257029 0.780478 30 1 0 -5.110743 -2.437778 -0.734788 31 1 0 -5.135197 -2.264693 1.016927 32 1 0 -3.681859 -2.838211 0.209305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841306 0.2571992 0.1855279 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8483303189 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000032 0.000007 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268271311 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016798 0.000007853 0.000026079 2 6 -0.000001109 -0.000001615 -0.000002730 3 8 -0.000009279 -0.000004117 -0.000005945 4 6 -0.000005448 -0.000014305 0.000015713 5 6 -0.000015486 0.000010125 -0.000005639 6 6 0.000001442 0.000004908 0.000000332 7 7 0.000013668 -0.000004505 -0.000000825 8 7 -0.000005679 -0.000005109 -0.000005603 9 6 0.000017614 -0.000006500 -0.000007088 10 7 -0.000001758 0.000011824 -0.000006998 11 6 -0.000017983 -0.000012700 0.000019905 12 7 0.000013713 0.000005399 -0.000013395 13 1 0.000000895 0.000000227 -0.000000445 14 1 0.000002284 -0.000001575 0.000001523 15 1 0.000001789 -0.000000345 -0.000001369 16 1 0.000001349 0.000000534 -0.000002285 17 1 0.000009512 0.000002596 -0.000001129 18 7 0.000014228 0.000007137 -0.000011589 19 1 -0.000000191 -0.000000629 -0.000002098 20 1 -0.000001770 -0.000001644 0.000002039 21 8 -0.000000098 0.000003080 -0.000001752 22 6 0.000001663 0.000007287 0.000003409 23 7 -0.000006530 -0.000000068 -0.000006330 24 1 0.000006967 0.000001910 -0.000001371 25 6 0.000003167 -0.000010015 0.000002677 26 6 -0.000003957 -0.000001718 0.000001425 27 1 0.000000159 -0.000000057 0.000000620 28 1 0.000000170 0.000000521 -0.000000224 29 1 -0.000001323 0.000001692 0.000000476 30 1 -0.000001407 0.000001542 0.000000801 31 1 -0.000000307 -0.000001397 -0.000001118 32 1 0.000000506 -0.000000335 0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026079 RMS 0.000007308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016207 RMS 0.000003844 Search for a local minimum. Step number 63 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -1.30D-07 DEPred=-5.96D-08 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.16D-02 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 1 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00023 0.00155 0.00214 0.00284 0.00521 Eigenvalues --- 0.00620 0.00806 0.00921 0.01207 0.01357 Eigenvalues --- 0.01712 0.01789 0.02120 0.02201 0.02582 Eigenvalues --- 0.03189 0.04533 0.05284 0.05508 0.05521 Eigenvalues --- 0.06316 0.06414 0.06498 0.07089 0.07478 Eigenvalues --- 0.07512 0.07656 0.07673 0.08253 0.09306 Eigenvalues --- 0.15345 0.15771 0.15849 0.15927 0.15954 Eigenvalues --- 0.16047 0.16160 0.16243 0.16329 0.16504 Eigenvalues --- 0.16543 0.17564 0.17781 0.20552 0.22293 Eigenvalues --- 0.23362 0.23981 0.24498 0.24845 0.25021 Eigenvalues --- 0.25506 0.25978 0.26595 0.28173 0.28317 Eigenvalues --- 0.30801 0.33032 0.33511 0.33720 0.33814 Eigenvalues --- 0.33867 0.33993 0.34050 0.34074 0.34137 Eigenvalues --- 0.34195 0.34421 0.34703 0.36041 0.36306 Eigenvalues --- 0.37031 0.37462 0.37908 0.39289 0.39774 Eigenvalues --- 0.44004 0.45380 0.47078 0.48144 0.49036 Eigenvalues --- 0.49347 0.50461 0.51299 0.53253 0.63762 Eigenvalues --- 0.65839 0.70712 0.71396 0.84945 0.96369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.33158788D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45602 -0.62220 0.16618 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049848 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87394 0.00000 -0.00001 0.00001 -0.00000 2.87394 R2 2.62528 0.00001 0.00002 0.00000 0.00003 2.62531 R3 2.73882 -0.00002 -0.00002 -0.00003 -0.00005 2.73877 R4 2.03580 0.00000 0.00001 -0.00001 0.00000 2.03581 R5 2.04817 0.00000 0.00000 -0.00000 0.00000 2.04817 R6 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R7 2.04744 -0.00000 -0.00001 0.00000 -0.00001 2.04743 R8 1.79507 -0.00001 -0.00002 -0.00000 -0.00002 1.79504 R9 2.71155 -0.00000 -0.00002 0.00000 -0.00002 2.71153 R10 2.64773 0.00001 0.00003 0.00001 0.00004 2.64777 R11 2.26336 0.00000 0.00000 -0.00000 -0.00000 2.26336 R12 2.67495 -0.00000 0.00000 -0.00000 -0.00000 2.67494 R13 2.61113 0.00001 0.00004 -0.00000 0.00004 2.61117 R14 2.44197 0.00000 0.00000 0.00000 0.00000 2.44197 R15 2.02324 -0.00000 0.00000 -0.00000 -0.00000 2.02324 R16 2.56947 -0.00001 -0.00001 -0.00001 -0.00002 2.56945 R17 2.52187 0.00000 0.00001 -0.00001 0.00000 2.52187 R18 2.56007 0.00000 -0.00000 -0.00000 -0.00001 2.56007 R19 2.44863 -0.00001 -0.00000 -0.00000 -0.00000 2.44862 R20 2.56950 -0.00001 -0.00002 -0.00002 -0.00004 2.56946 R21 2.58655 0.00002 0.00002 0.00001 0.00003 2.58659 R22 1.88479 -0.00000 -0.00000 0.00000 -0.00000 1.88479 R23 2.42862 -0.00000 -0.00001 0.00001 -0.00000 2.42862 R24 2.50447 -0.00001 0.00000 -0.00003 -0.00003 2.50445 R25 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R26 2.74223 -0.00001 -0.00001 -0.00001 -0.00002 2.74221 R27 2.73670 -0.00001 0.00000 -0.00002 -0.00002 2.73668 R28 2.04948 0.00000 -0.00000 0.00000 -0.00000 2.04948 R29 2.03326 -0.00000 0.00001 -0.00001 -0.00000 2.03326 R30 2.05050 0.00000 0.00000 0.00000 0.00001 2.05051 R31 2.04953 -0.00000 -0.00001 -0.00000 -0.00001 2.04952 R32 2.05012 0.00000 0.00001 0.00000 0.00001 2.05013 R33 2.04235 -0.00000 0.00000 -0.00000 0.00000 2.04235 A1 1.95375 -0.00000 -0.00001 -0.00000 -0.00001 1.95374 A2 1.93653 0.00001 0.00004 0.00001 0.00005 1.93659 A3 1.93067 -0.00000 -0.00002 0.00001 -0.00002 1.93065 A4 1.93045 -0.00000 0.00002 -0.00000 0.00002 1.93047 A5 1.85721 0.00000 -0.00001 -0.00002 -0.00003 1.85718 A6 1.85094 -0.00000 -0.00003 0.00000 -0.00002 1.85091 A7 1.90618 0.00000 0.00000 0.00000 0.00001 1.90619 A8 1.93105 -0.00000 0.00000 0.00000 0.00001 1.93106 A9 1.93090 -0.00000 0.00000 0.00000 0.00001 1.93091 A10 1.90329 -0.00000 -0.00002 -0.00000 -0.00002 1.90326 A11 1.90036 -0.00000 -0.00001 0.00000 -0.00001 1.90036 A12 1.89158 0.00000 0.00002 -0.00001 0.00001 1.89159 A13 1.89643 -0.00000 0.00000 -0.00002 -0.00001 1.89642 A14 1.92121 -0.00000 0.00000 -0.00001 -0.00001 1.92120 A15 2.26106 0.00001 0.00001 0.00001 0.00003 2.26109 A16 2.10091 -0.00000 -0.00001 -0.00000 -0.00002 2.10089 A17 2.38350 0.00000 -0.00001 0.00000 -0.00001 2.38349 A18 2.07701 0.00000 0.00001 -0.00000 0.00001 2.07702 A19 1.82266 -0.00000 0.00000 -0.00000 -0.00000 1.82266 A20 1.93619 0.00000 -0.00000 0.00000 0.00000 1.93619 A21 2.23962 -0.00000 -0.00000 0.00001 0.00000 2.23962 A22 2.10738 -0.00000 0.00000 -0.00001 -0.00000 2.10737 A23 1.85676 -0.00000 0.00001 -0.00000 0.00000 1.85676 A24 2.07900 -0.00000 0.00003 -0.00002 0.00002 2.07902 A25 2.25587 -0.00000 -0.00007 0.00003 -0.00004 2.25583 A26 1.94396 0.00001 0.00001 0.00000 0.00002 1.94398 A27 1.86500 -0.00000 -0.00002 0.00000 -0.00002 1.86499 A28 2.22311 -0.00000 -0.00002 0.00001 -0.00001 2.22310 A29 2.19501 0.00001 0.00004 -0.00001 0.00003 2.19504 A30 1.98475 0.00000 0.00001 -0.00001 0.00000 1.98475 A31 2.15094 0.00000 0.00001 0.00001 0.00002 2.15095 A32 2.16956 -0.00001 -0.00003 0.00001 -0.00002 2.16953 A33 1.96268 0.00001 0.00002 -0.00001 0.00001 1.96269 A34 2.20928 -0.00000 -0.00001 0.00001 -0.00000 2.20928 A35 2.03367 -0.00000 -0.00001 -0.00001 -0.00002 2.03365 A36 2.04021 0.00000 0.00002 -0.00000 0.00002 2.04023 A37 2.03789 0.00000 0.00000 0.00001 0.00001 2.03790 A38 2.15559 0.00000 -0.00003 0.00005 0.00002 2.15561 A39 2.11859 0.00001 0.00003 0.00000 0.00004 2.11862 A40 2.00901 -0.00001 -0.00000 -0.00005 -0.00005 2.00895 A41 2.13381 -0.00000 -0.00005 0.00005 0.00000 2.13381 A42 2.11621 -0.00001 -0.00000 -0.00003 -0.00003 2.11618 A43 2.03271 0.00001 0.00005 -0.00002 0.00003 2.03274 A44 1.91420 -0.00000 0.00000 -0.00001 -0.00001 1.91419 A45 1.91091 0.00000 0.00000 -0.00001 -0.00000 1.91090 A46 1.92089 0.00000 0.00002 0.00002 0.00004 1.92093 A47 1.91179 -0.00000 -0.00001 0.00001 -0.00000 1.91179 A48 1.89594 -0.00000 0.00001 -0.00001 0.00000 1.89594 A49 1.91002 -0.00000 -0.00002 0.00000 -0.00002 1.91000 A50 1.92567 -0.00000 -0.00004 -0.00001 -0.00004 1.92563 A51 1.92799 0.00000 0.00005 0.00000 0.00005 1.92804 A52 1.92448 -0.00000 0.00000 -0.00002 -0.00002 1.92445 A53 1.89329 0.00000 -0.00000 0.00001 0.00001 1.89330 A54 1.89601 0.00000 -0.00002 0.00001 -0.00001 1.89600 A55 1.89561 0.00000 0.00000 0.00001 0.00002 1.89563 D1 0.98607 -0.00000 -0.00004 0.00001 -0.00004 0.98603 D2 3.08123 -0.00000 -0.00006 0.00000 -0.00006 3.08117 D3 -1.10540 -0.00000 -0.00004 -0.00000 -0.00004 -1.10544 D4 -3.13123 0.00000 0.00001 0.00001 0.00002 -3.13121 D5 -1.03607 0.00000 -0.00001 0.00001 0.00000 -1.03607 D6 1.06049 0.00000 0.00002 0.00001 0.00002 1.06051 D7 -1.08196 0.00000 -0.00001 0.00002 0.00001 -1.08195 D8 1.01321 0.00000 -0.00003 0.00002 -0.00001 1.01320 D9 3.10976 0.00000 -0.00001 0.00002 0.00001 3.10977 D10 1.16235 0.00000 -0.00043 0.00002 -0.00041 1.16194 D11 -1.00694 -0.00001 -0.00049 0.00001 -0.00048 -1.00742 D12 -3.00971 -0.00000 -0.00046 0.00001 -0.00045 -3.01016 D13 -1.07551 0.00000 0.00018 0.00003 0.00022 -1.07529 D14 2.17551 -0.00000 0.00047 -0.00017 0.00031 2.17582 D15 1.10359 0.00000 0.00022 0.00004 0.00026 1.10384 D16 -1.92858 0.00000 0.00051 -0.00016 0.00035 -1.92823 D17 3.11031 -0.00000 0.00020 0.00002 0.00022 3.11053 D18 0.07814 -0.00000 0.00050 -0.00018 0.00032 0.07846 D19 -3.13163 -0.00000 -0.00011 -0.00005 -0.00016 -3.13179 D20 0.00320 0.00000 0.00011 -0.00000 0.00011 0.00331 D21 0.00841 -0.00000 -0.00015 -0.00003 -0.00018 0.00823 D22 -3.13994 0.00000 0.00008 0.00001 0.00009 -3.13984 D23 0.00085 -0.00000 -0.00005 -0.00000 -0.00005 0.00080 D24 3.13502 -0.00000 -0.00003 0.00001 -0.00001 3.13501 D25 -3.13936 0.00000 -0.00002 -0.00001 -0.00003 -3.13940 D26 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D27 3.14131 0.00000 0.00020 0.00003 0.00023 3.14154 D28 0.00163 0.00000 0.00019 0.00005 0.00023 0.00186 D29 0.00582 0.00000 -0.00000 -0.00001 -0.00001 0.00581 D30 -3.13387 0.00000 -0.00002 0.00001 -0.00001 -3.13388 D31 3.13115 -0.00000 -0.00016 -0.00001 -0.00017 3.13098 D32 0.00051 -0.00000 -0.00017 -0.00000 -0.00017 0.00033 D33 -0.01524 -0.00000 -0.00000 0.00003 0.00003 -0.01521 D34 3.13731 -0.00000 -0.00001 0.00003 0.00002 3.13732 D35 0.00586 -0.00000 0.00000 -0.00001 -0.00001 0.00585 D36 -3.13747 -0.00000 0.00002 -0.00002 -0.00001 -3.13748 D37 -3.06692 0.00000 0.00024 -0.00014 0.00010 -3.06682 D38 -0.01627 0.00000 -0.00000 0.00003 0.00002 -0.01625 D39 3.05891 -0.00000 -0.00027 0.00015 -0.00012 3.05879 D40 -0.09341 -0.00000 -0.00025 0.00015 -0.00011 -0.09352 D41 0.01996 -0.00000 0.00000 -0.00003 -0.00003 0.01993 D42 -3.13236 -0.00000 0.00002 -0.00004 -0.00002 -3.13239 D43 -0.00835 0.00000 0.00014 0.00001 0.00014 -0.00821 D44 -3.13702 0.00000 0.00012 0.00001 0.00013 -3.13689 D45 0.01233 -0.00000 -0.00006 -0.00001 -0.00006 0.01227 D46 -3.13485 0.00000 0.00002 -0.00000 0.00001 -3.13484 D47 -0.00955 0.00000 0.00002 0.00001 0.00003 -0.00952 D48 3.13949 0.00000 -0.00000 -0.00001 -0.00001 3.13948 D49 3.13704 -0.00000 -0.00004 0.00000 -0.00004 3.13700 D50 0.00290 -0.00000 -0.00006 -0.00001 -0.00008 0.00282 D51 0.09163 -0.00000 -0.00058 -0.00002 -0.00060 0.09103 D52 -3.05503 -0.00000 -0.00052 -0.00002 -0.00053 -3.05556 D53 -3.12028 -0.00000 -0.00016 -0.00001 -0.00016 -3.12044 D54 0.02262 -0.00000 -0.00016 -0.00002 -0.00018 0.02244 D55 0.00011 0.00000 0.00006 -0.00004 0.00002 0.00013 D56 -3.10788 0.00000 0.00012 -0.00004 0.00008 -3.10780 D57 3.14046 0.00000 0.00007 -0.00003 0.00004 3.14050 D58 0.03248 -0.00000 0.00013 -0.00003 0.00010 0.03258 D59 2.18100 -0.00000 0.00025 -0.00001 0.00024 2.18124 D60 0.08283 -0.00000 0.00026 -0.00001 0.00025 0.08308 D61 -2.01732 -0.00000 0.00027 -0.00002 0.00025 -2.01706 D62 -0.99268 0.00000 0.00019 -0.00002 0.00018 -0.99250 D63 -3.09085 0.00000 0.00020 -0.00001 0.00019 -3.09066 D64 1.09218 0.00000 0.00022 -0.00002 0.00019 1.09238 D65 -2.12737 0.00000 -0.00052 -0.00014 -0.00067 -2.12804 D66 2.06250 -0.00000 -0.00053 -0.00015 -0.00068 2.06182 D67 -0.03293 -0.00000 -0.00057 -0.00015 -0.00072 -0.03365 D68 1.04596 -0.00000 -0.00047 -0.00014 -0.00061 1.04535 D69 -1.04735 -0.00000 -0.00048 -0.00014 -0.00062 -1.04797 D70 3.14040 -0.00000 -0.00052 -0.00014 -0.00066 3.13974 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.135835D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.840033 -4.734891 0.627019 2 6 0 7.513688 -5.739762 1.548611 3 8 0 6.181006 -5.356834 -0.426021 4 6 0 4.492843 -0.838172 2.438821 5 6 0 4.776534 -2.221532 2.184417 6 6 0 4.183345 -3.467389 2.500109 7 7 0 4.871055 -4.444261 2.007517 8 7 0 5.930163 -3.882547 1.366010 9 6 0 5.893658 -2.550624 1.440761 10 7 0 6.797880 -1.701879 0.895503 11 6 0 6.538399 -0.451712 1.116262 12 7 0 5.467638 -0.029246 1.839987 13 1 0 7.569836 -4.077988 0.183797 14 1 0 8.193967 -6.354082 0.970208 15 1 0 8.071240 -5.230725 2.326839 16 1 0 6.777014 -6.379915 2.019132 17 1 0 5.451941 -5.855261 -0.076256 18 7 0 7.303532 0.587301 0.659601 19 1 0 3.290990 -3.654588 3.061313 20 1 0 5.359466 0.955842 1.952609 21 8 0 3.590461 -0.345092 3.052914 22 6 0 8.282917 0.287307 -0.116591 23 7 0 9.121565 1.183668 -0.616207 24 1 0 8.475854 -0.731593 -0.408341 25 6 0 9.004347 2.600523 -0.325492 26 6 0 10.184544 0.796031 -1.520122 27 1 0 9.941050 2.969175 0.078117 28 1 0 8.217542 2.755859 0.391784 29 1 0 8.778376 3.149409 -1.233822 30 1 0 11.147770 1.088613 -1.116563 31 1 0 10.055920 1.275454 -2.484786 32 1 0 10.181427 -0.275091 -1.664129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520824 0.000000 3 O 1.389253 2.412850 0.000000 4 C 4.896565 5.826110 5.610305 0.000000 5 C 3.605619 4.502688 4.314748 1.434882 0.000000 6 C 3.488985 4.142488 4.015331 2.648080 1.415519 7 N 2.422213 2.978662 2.910476 3.651431 2.231760 8 N 1.449297 2.447477 2.334057 3.533416 2.181655 9 C 2.515715 3.578649 3.382641 2.427118 1.381771 10 N 3.045164 4.152521 3.935182 2.905342 2.452993 11 C 4.321570 5.394589 5.154279 2.466337 2.716135 12 N 5.049540 6.072990 5.833257 1.401139 2.324301 13 H 1.077302 2.151131 1.983979 5.004940 3.905310 14 H 2.138386 1.083845 2.644990 6.802970 5.498284 15 H 2.156643 1.084260 3.341725 5.666744 4.464372 16 H 2.155934 1.083455 2.716743 6.008702 4.617509 17 H 1.917453 2.627610 0.949896 5.693564 4.332529 18 N 5.342436 6.392670 6.145842 3.619057 4.074350 19 H 4.437178 4.946453 4.838527 3.124763 2.242641 20 H 6.027745 7.045211 6.795785 2.050835 3.238711 21 O 5.976204 6.837916 6.628082 1.197719 2.383712 22 C 5.278006 6.300013 6.030763 4.707600 4.887088 23 N 6.463771 7.430046 7.173647 5.903058 6.190167 24 H 4.446828 5.462342 5.163283 4.897149 4.756814 25 C 7.707129 8.677251 8.443986 6.310287 6.886673 26 C 6.810806 7.698519 7.421801 7.123154 7.216362 27 H 8.322874 9.159695 9.149564 7.053494 7.619197 28 H 7.619987 8.602861 8.404289 5.566040 6.310982 29 H 8.329592 9.399933 8.930568 6.910493 7.519715 30 H 7.450496 8.181468 8.166357 7.787254 7.902290 31 H 7.493297 8.482009 7.952403 7.723804 7.867800 32 H 6.025288 6.877584 6.584860 7.036423 6.914681 6 7 8 9 10 6 C 0.000000 7 N 1.292234 0.000000 8 N 2.123654 1.359693 0.000000 9 C 2.210847 2.225487 1.334518 0.000000 10 N 3.539432 3.531273 2.393663 1.354729 0.000000 11 C 4.068860 4.417559 3.493273 2.219555 1.295755 12 N 3.729075 4.458289 3.909797 2.588093 2.336513 13 H 4.148065 3.277733 2.030850 2.592753 2.597756 14 H 5.172879 3.970538 3.374901 4.469802 4.857740 15 H 4.272599 3.310843 2.706472 3.565100 4.015336 16 H 3.929537 2.716537 2.716722 3.972191 4.811133 17 H 3.734826 2.582724 2.490066 3.662934 4.472858 18 N 5.437237 5.748951 4.729132 3.527680 2.356200 19 H 1.070651 2.056861 3.145036 3.258651 4.560930 20 H 4.609554 5.422423 4.907117 3.583665 3.201560 21 O 3.225810 4.419951 4.564366 3.573251 4.096684 22 C 6.144212 6.208089 5.012109 4.023401 2.680770 23 N 7.465237 7.524915 6.307199 5.347470 4.001394 24 H 5.862533 5.710942 4.422372 3.660026 2.336036 25 C 8.248978 8.494470 7.371702 6.271392 4.986982 26 C 8.387693 8.254579 6.951159 6.195049 4.852247 27 H 8.969201 9.186211 8.043132 6.978994 5.689146 28 H 7.710291 8.102549 7.088698 5.887236 4.705380 29 H 8.879109 9.134400 8.019966 6.925704 5.656093 30 H 9.074177 8.931391 7.622272 6.884014 5.545882 31 H 9.046041 8.931895 7.645617 6.882820 5.559288 32 H 7.969230 7.685247 6.345764 5.762235 4.476140 11 12 13 14 15 11 C 0.000000 12 N 1.359700 0.000000 13 H 3.883713 4.853299 0.000000 14 H 6.131901 6.942113 2.487687 0.000000 15 H 5.162758 5.837050 2.484519 1.765627 0.000000 16 H 6.001309 6.486722 3.048916 1.763140 1.757936 17 H 5.639223 6.133082 2.777014 2.977015 3.609105 18 N 1.368764 2.268027 4.697044 7.005151 6.100696 19 H 4.958559 4.401425 5.173770 5.974879 5.086694 20 H 2.017565 0.997388 5.775281 7.901550 6.765159 21 O 3.528786 2.257154 6.164557 7.850980 6.668881 22 C 2.260401 3.442992 4.433341 6.730311 6.038529 23 N 3.514065 4.566752 5.543725 7.758532 7.135064 24 H 2.481225 3.820685 3.517080 5.795881 5.280825 25 C 4.180393 4.910529 6.849796 9.084080 8.320697 26 C 4.669235 5.849839 5.787582 7.828682 7.455666 27 H 4.935407 5.666227 7.436150 9.527394 8.705820 28 H 3.692275 4.173256 6.867622 9.128315 8.218963 29 H 4.848552 5.523869 7.463610 9.773209 9.132634 30 H 5.348309 6.500361 6.417657 8.274858 7.826627 31 H 5.321991 6.438806 6.477753 8.579840 8.331929 32 H 4.586220 5.878696 4.969634 6.916925 6.703657 16 17 18 19 20 16 H 0.000000 17 H 2.534114 0.000000 18 N 7.118121 6.743625 0.000000 19 H 4.545978 4.399661 6.313663 0.000000 20 H 7.471760 7.107459 2.363701 5.173382 0.000000 21 O 6.902313 6.604452 4.514886 3.323028 2.456110 22 C 7.161069 6.763667 1.285171 7.110341 3.643500 23 N 8.345640 7.956394 2.299692 8.421904 4.561152 24 H 6.378262 5.958717 2.062601 6.889501 4.258333 25 C 9.544975 9.175075 2.813582 9.123558 4.602160 26 C 8.696654 8.289872 3.618701 9.397801 5.946998 27 H 10.059033 9.901849 3.601104 9.848705 5.343982 28 H 9.390726 9.056434 2.368498 8.514172 3.720865 29 H 10.266216 9.668983 3.510643 9.739300 5.162754 30 H 9.204076 9.041134 4.264299 10.083730 6.553008 31 H 9.467902 8.822966 4.235134 10.041355 6.469104 32 H 7.900969 7.485164 3.798121 9.012709 6.152016 21 22 23 24 25 21 O 0.000000 22 C 5.697791 0.000000 23 N 6.811215 1.325296 0.000000 24 H 5.999728 1.077265 2.031840 0.000000 25 C 7.028544 2.432092 1.451115 3.374784 0.000000 26 C 8.105353 2.417620 1.448189 2.547413 2.464995 27 H 7.756530 3.159072 2.083669 4.009878 1.084536 28 H 6.173118 2.521203 2.074870 3.587373 1.075954 29 H 7.583014 3.112124 2.088867 3.979336 1.085081 30 H 8.749455 3.138379 2.089234 3.309662 2.739695 31 H 8.665705 3.119026 2.091179 3.291879 2.743021 32 H 8.105320 2.513067 2.085528 2.166651 3.383286 26 27 28 29 30 26 C 0.000000 27 H 2.708544 0.000000 28 H 3.371262 1.764758 0.000000 29 H 2.756386 1.762236 1.764089 0.000000 30 H 1.084559 2.533761 3.693380 3.142397 0.000000 31 H 1.084880 3.074143 3.721006 2.590124 1.760420 32 H 1.080764 3.690320 4.155752 3.725711 1.758789 31 32 31 H 0.000000 32 H 1.758811 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290464 -2.060679 0.026740 2 6 0 3.056900 -2.637378 -1.153472 3 8 0 2.811825 -2.486156 1.242131 4 6 0 0.781868 2.597681 0.013554 5 6 0 1.701806 1.496514 0.007933 6 6 0 3.107431 1.331303 0.032790 7 7 0 3.425603 0.079029 0.011695 8 7 0 2.256177 -0.613098 -0.034868 9 6 0 1.204114 0.207850 -0.022724 10 7 0 -0.096268 -0.171053 -0.049749 11 6 0 -0.928819 0.821738 -0.035371 12 7 0 -0.536306 2.123318 -0.010729 13 1 0 1.263048 -2.384070 0.006395 14 1 0 3.056059 -3.719067 -1.085153 15 1 0 2.596535 -2.341557 -2.089515 16 1 0 4.082026 -2.286688 -1.151087 17 1 0 3.681290 -2.117837 1.345437 18 7 0 -2.290825 0.686615 -0.049327 19 1 0 3.864301 2.087817 0.066376 20 1 0 -1.257662 2.812063 -0.003194 21 8 0 1.001524 3.774864 0.036350 22 6 0 -2.754497 -0.509644 0.025758 23 7 0 -4.048279 -0.795784 0.000022 24 1 0 -2.099959 -1.360413 0.116706 25 6 0 -5.066525 0.231461 -0.116933 26 6 0 -4.518850 -2.159232 0.129721 27 1 0 -5.708444 0.014562 -0.963758 28 1 0 -4.596058 1.188778 -0.257934 29 1 0 -5.674572 0.256810 0.781420 30 1 0 -5.111411 -2.437212 -0.735072 31 1 0 -5.134318 -2.265384 1.016792 32 1 0 -3.681695 -2.838335 0.207452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841257 0.2572030 0.1855284 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1323.8494843722 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 6.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -863.268271324 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003640 0.000004193 0.000005257 2 6 0.000000160 -0.000000892 -0.000001483 3 8 0.000004313 0.000002011 -0.000001202 4 6 -0.000000460 -0.000000872 0.000002785 5 6 0.000000998 0.000001686 -0.000004101 6 6 0.000003477 0.000000671 -0.000000138 7 7 0.000000490 -0.000004351 -0.000000133 8 7 0.000000572 -0.000002009 -0.000001636 9 6 -0.000004217 0.000002432 0.000002064 10 7 -0.000000340 0.000000648 -0.000001060 11 6 0.000000783 -0.000001836 0.000002248 12 7 -0.000001223 0.000001414 -0.000000488 13 1 0.000000219 -0.000001631 -0.000001242 14 1 0.000000288 0.000000164 -0.000000026 15 1 -0.000000458 0.000000227 0.000000206 16 1 -0.000000048 -0.000000192 0.000000500 17 1 -0.000003570 -0.000002216 0.000001234 18 7 0.000005961 0.000002558 -0.000003967 19 1 0.000000423 -0.000000292 -0.000000930 20 1 -0.000000279 -0.000000405 0.000000470 21 8 0.000000717 -0.000000019 -0.000000713 22 6 -0.000007606 -0.000006899 0.000004616 23 7 0.000000744 0.000008563 -0.000002486 24 1 -0.000001299 -0.000000700 0.000000869 25 6 0.000000911 -0.000001547 0.000000189 26 6 0.000002316 -0.000002046 -0.000000896 27 1 0.000000021 0.000000141 0.000000055 28 1 -0.000001418 0.000000710 0.000001051 29 1 -0.000000023 -0.000000025 0.000000306 30 1 0.000000496 0.000000312 -0.000000851 31 1 0.000000108 -0.000000342 0.000000109 32 1 0.000001586 0.000000544 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008563 RMS 0.000002310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008448 RMS 0.000001431 Search for a local minimum. Step number 64 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -1.36D-08 DEPred=-1.14D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.26D-03 DXMaxT set to 9.17D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 0 -1 1 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 -1 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00022 0.00155 0.00210 0.00274 0.00533 Eigenvalues --- 0.00600 0.00766 0.00906 0.01196 0.01353 Eigenvalues --- 0.01672 0.01742 0.02117 0.02201 0.02583 Eigenvalues --- 0.03199 0.04546 0.05293 0.05507 0.05526 Eigenvalues --- 0.06280 0.06418 0.06530 0.07075 0.07479 Eigenvalues --- 0.07519 0.07655 0.07676 0.08202 0.09307 Eigenvalues --- 0.15320 0.15765 0.15844 0.15931 0.15982 Eigenvalues --- 0.16050 0.16160 0.16310 0.16438 0.16522 Eigenvalues --- 0.16584 0.17601 0.17773 0.20535 0.22327 Eigenvalues --- 0.23285 0.23974 0.24503 0.24890 0.25033 Eigenvalues --- 0.25492 0.25973 0.26743 0.28326 0.28595 Eigenvalues --- 0.30724 0.32858 0.33515 0.33722 0.33817 Eigenvalues --- 0.33871 0.34000 0.34072 0.34076 0.34197 Eigenvalues --- 0.34215 0.34364 0.34591 0.35950 0.36301 Eigenvalues --- 0.37395 0.37476 0.37904 0.39327 0.39833 Eigenvalues --- 0.43958 0.45326 0.47517 0.48009 0.48980 Eigenvalues --- 0.49445 0.50709 0.51353 0.52686 0.64204 Eigenvalues --- 0.66375 0.70795 0.71745 0.84970 0.96381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.74132159D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42955 -0.55550 0.12596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014886 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87394 -0.00000 0.00000 -0.00000 0.00000 2.87394 R2 2.62531 -0.00000 0.00000 0.00000 0.00001 2.62531 R3 2.73877 -0.00000 -0.00002 0.00001 -0.00002 2.73876 R4 2.03581 -0.00000 -0.00000 0.00000 0.00000 2.03581 R5 2.04817 0.00000 0.00000 -0.00000 0.00000 2.04817 R6 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R7 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R8 1.79504 0.00000 -0.00000 0.00001 0.00001 1.79505 R9 2.71153 0.00000 -0.00000 -0.00000 -0.00000 2.71153 R10 2.64777 0.00000 0.00001 -0.00000 0.00001 2.64778 R11 2.26336 -0.00000 -0.00000 -0.00000 -0.00000 2.26336 R12 2.67494 0.00000 -0.00000 0.00000 0.00000 2.67495 R13 2.61117 -0.00000 0.00000 -0.00001 -0.00000 2.61116 R14 2.44197 0.00000 0.00000 -0.00000 0.00000 2.44197 R15 2.02324 -0.00000 -0.00000 -0.00000 -0.00000 2.02323 R16 2.56945 -0.00000 -0.00001 0.00000 -0.00000 2.56944 R17 2.52187 0.00000 -0.00000 0.00001 0.00001 2.52188 R18 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R19 2.44862 -0.00000 -0.00000 0.00000 -0.00000 2.44862 R20 2.56946 0.00000 -0.00001 0.00002 0.00001 2.56947 R21 2.58659 0.00000 0.00001 -0.00000 0.00001 2.58660 R22 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 R23 2.42862 -0.00000 0.00000 -0.00001 -0.00001 2.42861 R24 2.50445 0.00001 -0.00001 0.00004 0.00003 2.50447 R25 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R26 2.74221 -0.00000 -0.00001 0.00000 -0.00000 2.74221 R27 2.73668 0.00001 -0.00001 0.00003 0.00002 2.73670 R28 2.04948 0.00000 0.00000 -0.00000 0.00000 2.04948 R29 2.03326 0.00000 -0.00000 0.00001 0.00001 2.03326 R30 2.05051 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R31 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R32 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R33 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A1 1.95374 -0.00000 -0.00000 -0.00001 -0.00001 1.95373 A2 1.93659 0.00000 0.00001 -0.00000 0.00001 1.93660 A3 1.93065 -0.00000 -0.00000 -0.00001 -0.00001 1.93064 A4 1.93047 0.00000 0.00000 0.00000 0.00001 1.93048 A5 1.85718 -0.00000 -0.00001 0.00000 -0.00001 1.85717 A6 1.85091 0.00000 0.00000 0.00001 0.00001 1.85092 A7 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A8 1.93106 -0.00000 0.00000 -0.00001 -0.00000 1.93105 A9 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A10 1.90326 0.00000 -0.00000 0.00000 -0.00000 1.90326 A11 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A12 1.89159 -0.00000 -0.00000 -0.00000 -0.00000 1.89159 A13 1.89642 0.00000 -0.00001 0.00001 0.00001 1.89642 A14 1.92120 -0.00000 -0.00001 0.00001 0.00000 1.92120 A15 2.26109 0.00000 0.00001 -0.00001 0.00000 2.26109 A16 2.10089 -0.00000 -0.00000 -0.00000 -0.00000 2.10089 A17 2.38349 0.00000 0.00000 -0.00000 0.00000 2.38349 A18 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A19 1.82266 -0.00000 -0.00000 -0.00000 -0.00000 1.82265 A20 1.93619 0.00000 0.00000 0.00001 0.00001 1.93620 A21 2.23962 -0.00000 0.00000 -0.00000 -0.00000 2.23962 A22 2.10737 -0.00000 -0.00000 -0.00000 -0.00001 2.10737 A23 1.85676 -0.00000 -0.00000 -0.00001 -0.00001 1.85676 A24 2.07902 -0.00000 -0.00000 -0.00000 -0.00001 2.07901 A25 2.25583 0.00000 0.00001 -0.00000 0.00000 2.25583 A26 1.94398 0.00000 0.00000 0.00000 0.00001 1.94398 A27 1.86499 0.00000 -0.00000 0.00000 -0.00000 1.86498 A28 2.22310 0.00000 0.00000 -0.00000 -0.00000 2.22310 A29 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A30 1.98475 0.00000 -0.00000 0.00001 0.00000 1.98475 A31 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A32 2.16953 -0.00000 -0.00000 -0.00001 -0.00001 2.16952 A33 1.96269 0.00000 -0.00000 0.00001 0.00001 1.96270 A34 2.20928 -0.00000 0.00000 -0.00001 -0.00000 2.20928 A35 2.03365 -0.00000 -0.00001 0.00000 -0.00000 2.03364 A36 2.04023 0.00000 0.00000 0.00000 0.00001 2.04024 A37 2.03790 -0.00000 0.00000 -0.00001 -0.00000 2.03789 A38 2.15561 -0.00000 0.00002 -0.00004 -0.00002 2.15558 A39 2.11862 0.00000 0.00000 -0.00000 0.00000 2.11862 A40 2.00895 0.00000 -0.00002 0.00005 0.00002 2.00898 A41 2.13381 -0.00000 0.00002 -0.00003 -0.00001 2.13380 A42 2.11618 0.00000 -0.00001 0.00003 0.00001 2.11619 A43 2.03274 0.00000 -0.00001 0.00001 0.00000 2.03274 A44 1.91419 0.00000 0.00001 0.00001 0.00002 1.91421 A45 1.91090 0.00000 -0.00000 0.00001 0.00000 1.91090 A46 1.92093 0.00000 -0.00001 -0.00001 -0.00002 1.92091 A47 1.91179 -0.00000 -0.00000 -0.00000 -0.00000 1.91178 A48 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A49 1.91000 -0.00000 0.00000 -0.00000 0.00000 1.91000 A50 1.92563 0.00000 -0.00000 0.00000 -0.00000 1.92562 A51 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A52 1.92445 0.00000 -0.00001 0.00003 0.00002 1.92447 A53 1.89330 -0.00000 0.00000 -0.00001 -0.00001 1.89329 A54 1.89600 -0.00000 0.00000 -0.00001 -0.00001 1.89600 A55 1.89563 -0.00000 0.00001 -0.00001 -0.00000 1.89562 D1 0.98603 -0.00000 0.00000 0.00004 0.00005 0.98608 D2 3.08117 -0.00000 0.00000 0.00004 0.00005 3.08122 D3 -1.10544 -0.00000 0.00000 0.00004 0.00004 -1.10539 D4 -3.13121 0.00000 0.00001 0.00004 0.00006 -3.13116 D5 -1.03607 -0.00000 0.00001 0.00004 0.00005 -1.03601 D6 1.06051 -0.00000 0.00001 0.00004 0.00005 1.06056 D7 -1.08195 0.00000 0.00002 0.00005 0.00007 -1.08187 D8 1.01320 0.00000 0.00002 0.00005 0.00007 1.01327 D9 3.10977 0.00000 0.00002 0.00005 0.00007 3.10984 D10 1.16194 0.00000 -0.00005 0.00005 0.00001 1.16195 D11 -1.00742 0.00000 -0.00006 0.00006 -0.00000 -1.00742 D12 -3.01016 -0.00000 -0.00006 0.00004 -0.00002 -3.01018 D13 -1.07529 0.00000 0.00005 -0.00004 0.00002 -1.07528 D14 2.17582 -0.00000 -0.00004 -0.00000 -0.00004 2.17577 D15 1.10384 0.00000 0.00006 -0.00005 0.00001 1.10386 D16 -1.92823 -0.00000 -0.00004 -0.00001 -0.00004 -1.92827 D17 3.11053 0.00000 0.00005 -0.00004 0.00001 3.11054 D18 0.07846 -0.00000 -0.00005 0.00000 -0.00005 0.07841 D19 -3.13179 -0.00000 -0.00003 -0.00001 -0.00004 -3.13184 D20 0.00331 0.00000 0.00001 0.00002 0.00003 0.00334 D21 0.00823 -0.00000 -0.00003 -0.00002 -0.00005 0.00818 D22 -3.13984 0.00000 0.00001 0.00001 0.00002 -3.13982 D23 0.00080 -0.00000 -0.00001 -0.00001 -0.00002 0.00078 D24 3.13501 -0.00000 0.00001 -0.00001 0.00000 3.13501 D25 -3.13940 -0.00000 -0.00001 -0.00001 -0.00002 -3.13941 D26 -0.00519 0.00000 0.00001 -0.00000 0.00000 -0.00518 D27 3.14154 0.00000 0.00004 0.00003 0.00006 -3.14158 D28 0.00186 0.00000 0.00004 0.00003 0.00007 0.00193 D29 0.00581 0.00000 -0.00000 0.00000 -0.00000 0.00581 D30 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13387 D31 3.13098 -0.00000 -0.00002 -0.00003 -0.00005 3.13094 D32 0.00033 -0.00000 -0.00002 -0.00002 -0.00004 0.00030 D33 -0.01521 -0.00000 0.00001 -0.00001 0.00001 -0.01521 D34 3.13732 0.00000 0.00001 0.00000 0.00002 3.13734 D35 0.00585 0.00000 -0.00001 0.00001 -0.00000 0.00585 D36 -3.13748 0.00000 -0.00001 0.00001 -0.00001 -3.13749 D37 -3.06682 -0.00000 -0.00006 0.00002 -0.00004 -3.06686 D38 -0.01625 -0.00000 0.00002 -0.00001 0.00000 -0.01624 D39 3.05879 0.00000 0.00007 -0.00002 0.00005 3.05884 D40 -0.09352 0.00000 0.00007 -0.00003 0.00004 -0.09348 D41 0.01993 0.00000 -0.00002 0.00001 -0.00001 0.01992 D42 -3.13239 -0.00000 -0.00002 0.00000 -0.00002 -3.13240 D43 -0.00821 0.00000 0.00002 0.00001 0.00003 -0.00818 D44 -3.13689 0.00000 0.00002 0.00002 0.00004 -3.13685 D45 0.01227 -0.00000 -0.00001 -0.00000 -0.00002 0.01225 D46 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D47 -0.00952 0.00000 0.00001 0.00001 0.00002 -0.00950 D48 3.13948 0.00000 -0.00001 0.00000 -0.00000 3.13948 D49 3.13700 -0.00000 -0.00000 0.00001 0.00000 3.13701 D50 0.00282 -0.00000 -0.00002 -0.00000 -0.00002 0.00280 D51 0.09103 -0.00000 -0.00010 0.00001 -0.00009 0.09094 D52 -3.05556 0.00000 -0.00008 0.00001 -0.00007 -3.05563 D53 -3.12044 -0.00000 -0.00006 0.00000 -0.00006 -3.12050 D54 0.02244 -0.00000 -0.00006 0.00001 -0.00005 0.02239 D55 0.00013 -0.00000 0.00003 0.00002 0.00005 0.00018 D56 -3.10780 -0.00000 -0.00012 -0.00000 -0.00013 -3.10793 D57 3.14050 0.00000 0.00003 0.00002 0.00004 3.14055 D58 0.03258 -0.00000 -0.00012 -0.00001 -0.00014 0.03244 D59 2.18124 -0.00000 -0.00046 -0.00001 -0.00048 2.18076 D60 0.08308 -0.00000 -0.00047 -0.00002 -0.00049 0.08259 D61 -2.01706 -0.00000 -0.00047 -0.00001 -0.00048 -2.01754 D62 -0.99250 0.00000 -0.00032 0.00001 -0.00031 -0.99281 D63 -3.09066 0.00000 -0.00033 0.00001 -0.00032 -3.09098 D64 1.09238 0.00000 -0.00032 0.00001 -0.00031 1.09207 D65 -2.12804 -0.00000 0.00000 -0.00002 -0.00002 -2.12806 D66 2.06182 0.00000 -0.00000 -0.00000 -0.00001 2.06181 D67 -0.03365 -0.00000 -0.00000 -0.00001 -0.00002 -0.03367 D68 1.04535 -0.00000 -0.00014 -0.00004 -0.00018 1.04517 D69 -1.04797 -0.00000 -0.00014 -0.00003 -0.00017 -1.04815 D70 3.13974 -0.00000 -0.00015 -0.00004 -0.00018 3.13956 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-8.846189D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4493 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0838 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0843 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0835 -DE/DX = 0.0 ! ! R8 R(3,17) 0.9499 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4349 -DE/DX = 0.0 ! ! R10 R(4,12) 1.4011 -DE/DX = 0.0 ! ! R11 R(4,21) 1.1977 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4155 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3818 -DE/DX = 0.0 ! ! R14 R(6,7) 1.2922 -DE/DX = 0.0 ! ! R15 R(6,19) 1.0707 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3597 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3345 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3547 -DE/DX = 0.0 ! ! R19 R(10,11) 1.2958 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3597 -DE/DX = 0.0 ! ! R21 R(11,18) 1.3688 -DE/DX = 0.0 ! ! R22 R(12,20) 0.9974 -DE/DX = 0.0 ! ! R23 R(18,22) 1.2852 -DE/DX = 0.0 ! ! R24 R(22,23) 1.3253 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0773 -DE/DX = 0.0 ! ! R26 R(23,25) 1.4511 -DE/DX = 0.0 ! ! R27 R(23,26) 1.4482 -DE/DX = 0.0 ! ! R28 R(25,27) 1.0845 -DE/DX = 0.0 ! ! R29 R(25,28) 1.076 -DE/DX = 0.0 ! ! R30 R(25,29) 1.0851 -DE/DX = 0.0 ! ! R31 R(26,30) 1.0846 -DE/DX = 0.0 ! ! R32 R(26,31) 1.0849 -DE/DX = 0.0 ! ! R33 R(26,32) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9411 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.9582 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.6181 -DE/DX = 0.0 ! ! A4 A(3,1,8) 110.6078 -DE/DX = 0.0 ! ! A5 A(3,1,13) 106.4088 -DE/DX = 0.0 ! ! A6 A(8,1,13) 106.0494 -DE/DX = 0.0 ! ! A7 A(1,2,14) 109.2166 -DE/DX = 0.0 ! ! A8 A(1,2,15) 110.6414 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.6331 -DE/DX = 0.0 ! ! A10 A(14,2,15) 109.049 -DE/DX = 0.0 ! ! A11 A(14,2,16) 108.8825 -DE/DX = 0.0 ! ! A12 A(15,2,16) 108.3802 -DE/DX = 0.0 ! ! A13 A(1,3,17) 108.6567 -DE/DX = 0.0 ! ! A14 A(5,4,12) 110.0767 -DE/DX = 0.0 ! ! A15 A(5,4,21) 129.5509 -DE/DX = 0.0 ! ! A16 A(12,4,21) 120.3723 -DE/DX = 0.0 ! ! A17 A(4,5,6) 136.5641 -DE/DX = 0.0 ! ! A18 A(4,5,9) 119.0046 -DE/DX = 0.0 ! ! A19 A(6,5,9) 104.4306 -DE/DX = 0.0 ! ! A20 A(5,6,7) 110.9354 -DE/DX = 0.0 ! ! A21 A(5,6,19) 128.3209 -DE/DX = 0.0 ! ! A22 A(7,6,19) 120.7436 -DE/DX = 0.0 ! ! A23 A(6,7,8) 106.3847 -DE/DX = 0.0 ! ! A24 A(1,8,7) 119.1191 -DE/DX = 0.0 ! ! A25 A(1,8,9) 129.2495 -DE/DX = 0.0 ! ! A26 A(7,8,9) 111.3818 -DE/DX = 0.0 ! ! A27 A(5,9,8) 106.8558 -DE/DX = 0.0 ! ! A28 A(5,9,10) 127.3743 -DE/DX = 0.0 ! ! A29 A(8,9,10) 125.7666 -DE/DX = 0.0 ! ! A30 A(9,10,11) 113.7177 -DE/DX = 0.0 ! ! A31 A(10,11,12) 123.2406 -DE/DX = 0.0 ! ! A32 A(10,11,18) 124.3051 -DE/DX = 0.0 ! ! A33 A(12,11,18) 112.4536 -DE/DX = 0.0 ! ! A34 A(4,12,11) 126.5826 -DE/DX = 0.0 ! ! A35 A(4,12,20) 116.5194 -DE/DX = 0.0 ! ! A36 A(11,12,20) 116.8968 -DE/DX = 0.0 ! ! A37 A(11,18,22) 116.7628 -DE/DX = 0.0 ! ! A38 A(18,22,23) 123.5072 -DE/DX = 0.0 ! ! A39 A(18,22,24) 121.3882 -DE/DX = 0.0 ! ! A40 A(23,22,24) 115.1046 -DE/DX = 0.0 ! ! A41 A(22,23,25) 122.2584 -DE/DX = 0.0 ! ! A42 A(22,23,26) 121.248 -DE/DX = 0.0 ! ! A43 A(25,23,26) 116.4673 -DE/DX = 0.0 ! ! A44 A(23,25,27) 109.6748 -DE/DX = 0.0 ! ! A45 A(23,25,28) 109.4866 -DE/DX = 0.0 ! ! A46 A(23,25,29) 110.0611 -DE/DX = 0.0 ! ! A47 A(27,25,28) 109.5373 -DE/DX = 0.0 ! ! A48 A(27,25,29) 108.6296 -DE/DX = 0.0 ! ! A49 A(28,25,29) 109.4349 -DE/DX = 0.0 ! ! A50 A(23,26,30) 110.3303 -DE/DX = 0.0 ! ! A51 A(23,26,31) 110.4686 -DE/DX = 0.0 ! ! A52 A(23,26,32) 110.2631 -DE/DX = 0.0 ! ! A53 A(30,26,31) 108.4783 -DE/DX = 0.0 ! ! A54 A(30,26,32) 108.6331 -DE/DX = 0.0 ! ! A55 A(31,26,32) 108.6114 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 56.4953 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) 176.5382 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -63.3368 -DE/DX = 0.0 ! ! D4 D(8,1,2,14) -179.4053 -DE/DX = 0.0 ! ! D5 D(8,1,2,15) -59.3624 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 60.7626 -DE/DX = 0.0 ! ! D7 D(13,1,2,14) -61.991 -DE/DX = 0.0 ! ! D8 D(13,1,2,15) 58.0519 -DE/DX = 0.0 ! ! D9 D(13,1,2,16) 178.1769 -DE/DX = 0.0 ! ! D10 D(2,1,3,17) 66.5742 -DE/DX = 0.0 ! ! D11 D(8,1,3,17) -57.7209 -DE/DX = 0.0 ! ! D12 D(13,1,3,17) -172.4697 -DE/DX = 0.0 ! ! D13 D(2,1,8,7) -61.6099 -DE/DX = 0.0 ! ! D14 D(2,1,8,9) 124.6651 -DE/DX = 0.0 ! ! D15 D(3,1,8,7) 63.2456 -DE/DX = 0.0 ! ! D16 D(3,1,8,9) -110.4794 -DE/DX = 0.0 ! ! D17 D(13,1,8,7) 178.2202 -DE/DX = 0.0 ! ! D18 D(13,1,8,9) 4.4951 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -179.4386 -DE/DX = 0.0 ! ! D20 D(12,4,5,9) 0.1898 -DE/DX = 0.0 ! ! D21 D(21,4,5,6) 0.4717 -DE/DX = 0.0 ! ! D22 D(21,4,5,9) -179.8999 -DE/DX = 0.0 ! ! D23 D(5,4,12,11) 0.0457 -DE/DX = 0.0 ! ! D24 D(5,4,12,20) 179.6226 -DE/DX = 0.0 ! ! D25 D(21,4,12,11) -179.8741 -DE/DX = 0.0 ! ! D26 D(21,4,12,20) -0.2973 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -180.0028 -DE/DX = 0.0 ! ! D28 D(4,5,6,19) 0.1066 -DE/DX = 0.0 ! ! D29 D(9,5,6,7) 0.3328 -DE/DX = 0.0 ! ! D30 D(9,5,6,19) -179.5578 -DE/DX = 0.0 ! ! D31 D(4,5,9,8) 179.3921 -DE/DX = 0.0 ! ! D32 D(4,5,9,10) 0.0191 -DE/DX = 0.0 ! ! D33 D(6,5,9,8) -0.8717 -DE/DX = 0.0 ! ! D34 D(6,5,9,10) 179.7554 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 0.3353 -DE/DX = 0.0 ! ! D36 D(19,6,7,8) -179.7646 -DE/DX = 0.0 ! ! D37 D(6,7,8,1) -175.7156 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -0.9309 -DE/DX = 0.0 ! ! D39 D(1,8,9,5) 175.256 -DE/DX = 0.0 ! ! D40 D(1,8,9,10) -5.3582 -DE/DX = 0.0 ! ! D41 D(7,8,9,5) 1.1416 -DE/DX = 0.0 ! ! D42 D(7,8,9,10) -179.4725 -DE/DX = 0.0 ! ! D43 D(5,9,10,11) -0.4701 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) -179.7305 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) 0.703 -DE/DX = 0.0 ! ! D46 D(9,10,11,18) -179.6131 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) -0.5455 -DE/DX = 0.0 ! ! D48 D(10,11,12,20) 179.879 -DE/DX = 0.0 ! ! D49 D(18,11,12,4) 179.737 -DE/DX = 0.0 ! ! D50 D(18,11,12,20) 0.1616 -DE/DX = 0.0 ! ! D51 D(10,11,18,22) 5.2156 -DE/DX = 0.0 ! ! D52 D(12,11,18,22) -175.0705 -DE/DX = 0.0 ! ! D53 D(11,18,22,23) -178.7882 -DE/DX = 0.0 ! ! D54 D(11,18,22,24) 1.2856 -DE/DX = 0.0 ! ! D55 D(18,22,23,25) 0.0072 -DE/DX = 0.0 ! ! D56 D(18,22,23,26) -178.0639 -DE/DX = 0.0 ! ! D57 D(24,22,23,25) 179.9377 -DE/DX = 0.0 ! ! D58 D(24,22,23,26) 1.8666 -DE/DX = 0.0 ! ! D59 D(22,23,25,27) 124.9758 -DE/DX = 0.0 ! ! D60 D(22,23,25,28) 4.7601 -DE/DX = 0.0 ! ! D61 D(22,23,25,29) -115.5693 -DE/DX = 0.0 ! ! D62 D(26,23,25,27) -56.8663 -DE/DX = 0.0 ! ! D63 D(26,23,25,28) -177.082 -DE/DX = 0.0 ! ! D64 D(26,23,25,29) 62.5886 -DE/DX = 0.0 ! ! D65 D(22,23,26,30) -121.9277 -DE/DX = 0.0 ! ! D66 D(22,23,26,31) 118.1334 -DE/DX = 0.0 ! ! D67 D(22,23,26,32) -1.928 -DE/DX = 0.0 ! ! D68 D(25,23,26,30) 59.8944 -DE/DX = 0.0 ! ! D69 D(25,23,26,31) -60.0445 -DE/DX = 0.0 ! ! D70 D(25,23,26,32) 179.8941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.840033 -4.734891 0.627019 2 6 0 7.513688 -5.739762 1.548611 3 8 0 6.181006 -5.356834 -0.426021 4 6 0 4.492843 -0.838172 2.438821 5 6 0 4.776534 -2.221532 2.184417 6 6 0 4.183345 -3.467389 2.500109 7 7 0 4.871055 -4.444261 2.007517 8 7 0 5.930163 -3.882547 1.366010 9 6 0 5.893658 -2.550624 1.440761 10 7 0 6.797880 -1.701879 0.895503 11 6 0 6.538399 -0.451712 1.116262 12 7 0 5.467638 -0.029246 1.839987 13 1 0 7.569836 -4.077988 0.183797 14 1 0 8.193967 -6.354082 0.970208 15 1 0 8.071240 -5.230725 2.326839 16 1 0 6.777014 -6.379915 2.019132 17 1 0 5.451941 -5.855261 -0.076256 18 7 0 7.303532 0.587301 0.659601 19 1 0 3.290990 -3.654588 3.061313 20 1 0 5.359466 0.955842 1.952609 21 8 0 3.590461 -0.345092 3.052914 22 6 0 8.282917 0.287307 -0.116591 23 7 0 9.121565 1.183668 -0.616207 24 1 0 8.475854 -0.731593 -0.408341 25 6 0 9.004347 2.600523 -0.325492 26 6 0 10.184544 0.796031 -1.520122 27 1 0 9.941050 2.969175 0.078117 28 1 0 8.217542 2.755859 0.391784 29 1 0 8.778376 3.149409 -1.233822 30 1 0 11.147770 1.088613 -1.116563 31 1 0 10.055920 1.275454 -2.484786 32 1 0 10.181427 -0.275091 -1.664129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520824 0.000000 3 O 1.389253 2.412850 0.000000 4 C 4.896565 5.826110 5.610305 0.000000 5 C 3.605619 4.502688 4.314748 1.434882 0.000000 6 C 3.488985 4.142488 4.015331 2.648080 1.415519 7 N 2.422213 2.978662 2.910476 3.651431 2.231760 8 N 1.449297 2.447477 2.334057 3.533416 2.181655 9 C 2.515715 3.578649 3.382641 2.427118 1.381771 10 N 3.045164 4.152521 3.935182 2.905342 2.452993 11 C 4.321570 5.394589 5.154279 2.466337 2.716135 12 N 5.049540 6.072990 5.833257 1.401139 2.324301 13 H 1.077302 2.151131 1.983979 5.004940 3.905310 14 H 2.138386 1.083845 2.644990 6.802970 5.498284 15 H 2.156643 1.084260 3.341725 5.666744 4.464372 16 H 2.155934 1.083455 2.716743 6.008702 4.617509 17 H 1.917453 2.627610 0.949896 5.693564 4.332529 18 N 5.342436 6.392670 6.145842 3.619057 4.074350 19 H 4.437178 4.946453 4.838527 3.124763 2.242641 20 H 6.027745 7.045211 6.795785 2.050835 3.238711 21 O 5.976204 6.837916 6.628082 1.197719 2.383712 22 C 5.278006 6.300013 6.030763 4.707600 4.887088 23 N 6.463771 7.430046 7.173647 5.903058 6.190167 24 H 4.446828 5.462342 5.163283 4.897149 4.756814 25 C 7.707129 8.677251 8.443986 6.310287 6.886673 26 C 6.810806 7.698519 7.421801 7.123154 7.216362 27 H 8.322874 9.159695 9.149564 7.053494 7.619197 28 H 7.619987 8.602861 8.404289 5.566040 6.310982 29 H 8.329592 9.399933 8.930568 6.910493 7.519715 30 H 7.450496 8.181468 8.166357 7.787254 7.902290 31 H 7.493297 8.482009 7.952403 7.723804 7.867800 32 H 6.025288 6.877584 6.584860 7.036423 6.914681 6 7 8 9 10 6 C 0.000000 7 N 1.292234 0.000000 8 N 2.123654 1.359693 0.000000 9 C 2.210847 2.225487 1.334518 0.000000 10 N 3.539432 3.531273 2.393663 1.354729 0.000000 11 C 4.068860 4.417559 3.493273 2.219555 1.295755 12 N 3.729075 4.458289 3.909797 2.588093 2.336513 13 H 4.148065 3.277733 2.030850 2.592753 2.597756 14 H 5.172879 3.970538 3.374901 4.469802 4.857740 15 H 4.272599 3.310843 2.706472 3.565100 4.015336 16 H 3.929537 2.716537 2.716722 3.972191 4.811133 17 H 3.734826 2.582724 2.490066 3.662934 4.472858 18 N 5.437237 5.748951 4.729132 3.527680 2.356200 19 H 1.070651 2.056861 3.145036 3.258651 4.560930 20 H 4.609554 5.422423 4.907117 3.583665 3.201560 21 O 3.225810 4.419951 4.564366 3.573251 4.096684 22 C 6.144212 6.208089 5.012109 4.023401 2.680770 23 N 7.465237 7.524915 6.307199 5.347470 4.001394 24 H 5.862533 5.710942 4.422372 3.660026 2.336036 25 C 8.248978 8.494470 7.371702 6.271392 4.986982 26 C 8.387693 8.254579 6.951159 6.195049 4.852247 27 H 8.969201 9.186211 8.043132 6.978994 5.689146 28 H 7.710291 8.102549 7.088698 5.887236 4.705380 29 H 8.879109 9.134400 8.019966 6.925704 5.656093 30 H 9.074177 8.931391 7.622272 6.884014 5.545882 31 H 9.046041 8.931895 7.645617 6.882820 5.559288 32 H 7.969230 7.685247 6.345764 5.762235 4.476140 11 12 13 14 15 11 C 0.000000 12 N 1.359700 0.000000 13 H 3.883713 4.853299 0.000000 14 H 6.131901 6.942113 2.487687 0.000000 15 H 5.162758 5.837050 2.484519 1.765627 0.000000 16 H 6.001309 6.486722 3.048916 1.763140 1.757936 17 H 5.639223 6.133082 2.777014 2.977015 3.609105 18 N 1.368764 2.268027 4.697044 7.005151 6.100696 19 H 4.958559 4.401425 5.173770 5.974879 5.086694 20 H 2.017565 0.997388 5.775281 7.901550 6.765159 21 O 3.528786 2.257154 6.164557 7.850980 6.668881 22 C 2.260401 3.442992 4.433341 6.730311 6.038529 23 N 3.514065 4.566752 5.543725 7.758532 7.135064 24 H 2.481225 3.820685 3.517080 5.795881 5.280825 25 C 4.180393 4.910529 6.849796 9.084080 8.320697 26 C 4.669235 5.849839 5.787582 7.828682 7.455666 27 H 4.935407 5.666227 7.436150 9.527394 8.705820 28 H 3.692275 4.173256 6.867622 9.128315 8.218963 29 H 4.848552 5.523869 7.463610 9.773209 9.132634 30 H 5.348309 6.500361 6.417657 8.274858 7.826627 31 H 5.321991 6.438806 6.477753 8.579840 8.331929 32 H 4.586220 5.878696 4.969634 6.916925 6.703657 16 17 18 19 20 16 H 0.000000 17 H 2.534114 0.000000 18 N 7.118121 6.743625 0.000000 19 H 4.545978 4.399661 6.313663 0.000000 20 H 7.471760 7.107459 2.363701 5.173382 0.000000 21 O 6.902313 6.604452 4.514886 3.323028 2.456110 22 C 7.161069 6.763667 1.285171 7.110341 3.643500 23 N 8.345640 7.956394 2.299692 8.421904 4.561152 24 H 6.378262 5.958717 2.062601 6.889501 4.258333 25 C 9.544975 9.175075 2.813582 9.123558 4.602160 26 C 8.696654 8.289872 3.618701 9.397801 5.946998 27 H 10.059033 9.901849 3.601104 9.848705 5.343982 28 H 9.390726 9.056434 2.368498 8.514172 3.720865 29 H 10.266216 9.668983 3.510643 9.739300 5.162754 30 H 9.204076 9.041134 4.264299 10.083730 6.553008 31 H 9.467902 8.822966 4.235134 10.041355 6.469104 32 H 7.900969 7.485164 3.798121 9.012709 6.152016 21 22 23 24 25 21 O 0.000000 22 C 5.697791 0.000000 23 N 6.811215 1.325296 0.000000 24 H 5.999728 1.077265 2.031840 0.000000 25 C 7.028544 2.432092 1.451115 3.374784 0.000000 26 C 8.105353 2.417620 1.448189 2.547413 2.464995 27 H 7.756530 3.159072 2.083669 4.009878 1.084536 28 H 6.173118 2.521203 2.074870 3.587373 1.075954 29 H 7.583014 3.112124 2.088867 3.979336 1.085081 30 H 8.749455 3.138379 2.089234 3.309662 2.739695 31 H 8.665705 3.119026 2.091179 3.291879 2.743021 32 H 8.105320 2.513067 2.085528 2.166651 3.383286 26 27 28 29 30 26 C 0.000000 27 H 2.708544 0.000000 28 H 3.371262 1.764758 0.000000 29 H 2.756386 1.762236 1.764089 0.000000 30 H 1.084559 2.533761 3.693380 3.142397 0.000000 31 H 1.084880 3.074143 3.721006 2.590124 1.760420 32 H 1.080764 3.690320 4.155752 3.725711 1.758789 31 32 31 H 0.000000 32 H 1.758811 0.000000 Stoichiometry C10H14N6O2 Framework group C1[X(C10H14N6O2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290464 -2.060679 0.026740 2 6 0 3.056900 -2.637378 -1.153472 3 8 0 2.811825 -2.486156 1.242131 4 6 0 0.781868 2.597681 0.013554 5 6 0 1.701806 1.496514 0.007933 6 6 0 3.107431 1.331303 0.032790 7 7 0 3.425603 0.079029 0.011695 8 7 0 2.256177 -0.613098 -0.034868 9 6 0 1.204114 0.207850 -0.022724 10 7 0 -0.096268 -0.171053 -0.049749 11 6 0 -0.928819 0.821738 -0.035371 12 7 0 -0.536306 2.123318 -0.010729 13 1 0 1.263048 -2.384070 0.006395 14 1 0 3.056059 -3.719067 -1.085153 15 1 0 2.596535 -2.341557 -2.089515 16 1 0 4.082026 -2.286688 -1.151087 17 1 0 3.681290 -2.117837 1.345437 18 7 0 -2.290825 0.686615 -0.049327 19 1 0 3.864301 2.087817 0.066376 20 1 0 -1.257662 2.812063 -0.003194 21 8 0 1.001524 3.774864 0.036350 22 6 0 -2.754497 -0.509644 0.025758 23 7 0 -4.048279 -0.795784 0.000022 24 1 0 -2.099959 -1.360413 0.116706 25 6 0 -5.066525 0.231461 -0.116933 26 6 0 -4.518850 -2.159232 0.129721 27 1 0 -5.708444 0.014562 -0.963758 28 1 0 -4.596058 1.188778 -0.257934 29 1 0 -5.674572 0.256810 0.781420 30 1 0 -5.111411 -2.437212 -0.735072 31 1 0 -5.134318 -2.265384 1.016792 32 1 0 -3.681695 -2.838335 0.207452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841257 0.2572030 0.1855284 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56097 -20.51851 -15.63226 -15.62810 -15.60964 Alpha occ. eigenvalues -- -15.58237 -15.55585 -15.55307 -11.37314 -11.35352 Alpha occ. eigenvalues -- -11.35178 -11.32181 -11.31291 -11.29353 -11.27856 Alpha occ. eigenvalues -- -11.25987 -11.21469 -11.20968 -1.40965 -1.39308 Alpha occ. eigenvalues -- -1.36262 -1.34741 -1.31466 -1.21605 -1.20890 Alpha occ. eigenvalues -- -1.12708 -1.06388 -1.01133 -1.00634 -0.99123 Alpha occ. eigenvalues -- -0.90468 -0.88566 -0.87026 -0.79997 -0.78417 Alpha occ. eigenvalues -- -0.76997 -0.74454 -0.73733 -0.70330 -0.68433 Alpha occ. eigenvalues -- -0.67690 -0.66345 -0.64664 -0.62939 -0.62551 Alpha occ. eigenvalues -- -0.61428 -0.60889 -0.59960 -0.59102 -0.59011 Alpha occ. eigenvalues -- -0.58639 -0.56846 -0.54962 -0.54096 -0.53600 Alpha occ. eigenvalues -- -0.51408 -0.49323 -0.46840 -0.45749 -0.45072 Alpha occ. eigenvalues -- -0.43622 -0.42346 -0.42157 -0.37968 -0.35881 Alpha occ. eigenvalues -- -0.30453 Alpha virt. eigenvalues -- 0.11022 0.16875 0.19383 0.20571 0.24101 Alpha virt. eigenvalues -- 0.24912 0.25254 0.25747 0.27320 0.27818 Alpha virt. eigenvalues -- 0.28667 0.29455 0.30107 0.30727 0.31247 Alpha virt. eigenvalues -- 0.31601 0.32115 0.33516 0.35509 0.37092 Alpha virt. eigenvalues -- 0.39392 0.39550 0.40765 0.41288 0.42814 Alpha virt. eigenvalues -- 0.43384 0.46054 0.46906 0.47286 0.49992 Alpha virt. eigenvalues -- 0.51806 0.56204 0.57739 0.59956 0.61239 Alpha virt. eigenvalues -- 0.62977 0.65594 0.65966 0.67324 0.70239 Alpha virt. eigenvalues -- 0.71390 0.72744 0.73881 0.74647 0.75661 Alpha virt. eigenvalues -- 0.76681 0.77160 0.78249 0.79014 0.80385 Alpha virt. eigenvalues -- 0.81986 0.83855 0.84523 0.86090 0.86655 Alpha virt. eigenvalues -- 0.88250 0.88644 0.91279 0.92230 0.92491 Alpha virt. eigenvalues -- 0.93698 0.97068 0.98282 0.98577 0.99578 Alpha virt. eigenvalues -- 1.00565 1.02042 1.02707 1.04818 1.05529 Alpha virt. eigenvalues -- 1.06478 1.07364 1.07485 1.08105 1.09590 Alpha virt. eigenvalues -- 1.09939 1.11414 1.11673 1.13473 1.14623 Alpha virt. eigenvalues -- 1.15338 1.15693 1.16489 1.17639 1.17933 Alpha virt. eigenvalues -- 1.18227 1.18793 1.19845 1.20604 1.21350 Alpha virt. eigenvalues -- 1.21545 1.22356 1.22902 1.24489 1.24803 Alpha virt. eigenvalues -- 1.26991 1.27606 1.29687 1.31522 1.34284 Alpha virt. eigenvalues -- 1.35837 1.37080 1.39683 1.41427 1.43418 Alpha virt. eigenvalues -- 1.45350 1.48544 1.49526 1.51736 1.52741 Alpha virt. eigenvalues -- 1.55270 1.55609 1.57259 1.58782 1.61123 Alpha virt. eigenvalues -- 1.61622 1.62849 1.66244 1.67545 1.68449 Alpha virt. eigenvalues -- 1.68985 1.70217 1.73305 1.73489 1.75848 Alpha virt. eigenvalues -- 1.77873 1.80129 1.82724 1.84244 1.84819 Alpha virt. eigenvalues -- 1.86632 1.88213 1.92491 1.94417 1.96797 Alpha virt. eigenvalues -- 2.02566 2.05053 2.06701 2.06978 2.09568 Alpha virt. eigenvalues -- 2.10406 2.12301 2.14604 2.16509 2.16657 Alpha virt. eigenvalues -- 2.17359 2.18012 2.19154 2.22950 2.26064 Alpha virt. eigenvalues -- 2.26397 2.28603 2.29467 2.30501 2.31472 Alpha virt. eigenvalues -- 2.33742 2.34485 2.36304 2.38043 2.40684 Alpha virt. eigenvalues -- 2.43506 2.46811 2.48879 2.50633 2.51377 Alpha virt. eigenvalues -- 2.52209 2.52383 2.54045 2.55283 2.55974 Alpha virt. eigenvalues -- 2.56561 2.58956 2.59431 2.61890 2.64317 Alpha virt. eigenvalues -- 2.64412 2.66988 2.69238 2.70937 2.73419 Alpha virt. eigenvalues -- 2.74724 2.76361 2.78026 2.78980 2.80584 Alpha virt. eigenvalues -- 2.82755 2.85406 2.86214 2.89465 2.91370 Alpha virt. eigenvalues -- 2.93099 2.96153 2.97118 3.00375 3.03971 Alpha virt. eigenvalues -- 3.04895 3.08567 3.10156 3.12566 3.12795 Alpha virt. eigenvalues -- 3.15634 3.20479 3.22283 3.24335 3.26373 Alpha virt. eigenvalues -- 3.31728 3.34885 3.41258 3.44028 3.55448 Alpha virt. eigenvalues -- 3.60225 3.63699 3.78885 3.91600 4.20026 Alpha virt. eigenvalues -- 4.32300 4.39823 4.46199 4.50930 4.52472 Alpha virt. eigenvalues -- 4.57880 4.64905 4.66523 4.71158 4.73197 Alpha virt. eigenvalues -- 4.76880 4.79781 4.88382 4.91442 5.00604 Alpha virt. eigenvalues -- 5.10251 5.28825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.577765 0.373876 0.251722 0.000036 0.005591 0.002040 2 C 0.373876 5.169744 -0.063775 -0.000002 -0.000465 0.000328 3 O 0.251722 -0.063775 8.387538 -0.000002 -0.000377 0.000646 4 C 0.000036 -0.000002 -0.000002 3.994308 0.333503 -0.029495 5 C 0.005591 -0.000465 -0.000377 0.333503 5.519401 0.466928 6 C 0.002040 0.000328 0.000646 -0.029495 0.466928 4.710587 7 N -0.041105 -0.007281 0.000134 0.006190 -0.030730 0.543313 8 N 0.198116 -0.073164 -0.072676 0.004608 -0.041966 -0.162187 9 C -0.035989 0.003943 0.004249 -0.044630 0.477808 -0.046629 10 N -0.002159 0.000098 -0.000019 -0.008057 -0.078111 0.005575 11 C 0.000034 -0.000000 -0.000000 -0.023739 -0.012006 0.001116 12 N 0.000008 0.000000 -0.000000 0.250340 -0.134101 0.001720 13 H 0.434302 -0.050493 -0.037934 0.000000 0.000711 -0.000350 14 H -0.038651 0.388262 0.001636 -0.000000 -0.000000 0.000005 15 H -0.033294 0.375123 0.003347 0.000001 0.000049 -0.000089 16 H -0.024669 0.382580 -0.000520 -0.000000 0.000015 -0.000065 17 H -0.018177 -0.003880 0.258924 -0.000001 -0.000059 0.000049 18 N 0.000003 -0.000000 0.000000 0.000456 -0.000071 0.000009 19 H -0.000053 0.000003 0.000004 0.000416 -0.032568 0.395091 20 H -0.000000 -0.000000 -0.000000 -0.008794 0.006187 -0.000019 21 O 0.000000 -0.000000 -0.000000 0.672424 -0.091095 0.000069 22 C -0.000011 0.000000 0.000000 -0.000011 0.000056 -0.000000 23 N 0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 24 H 0.000009 -0.000001 -0.000000 0.000018 0.000051 -0.000002 25 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.041105 0.198116 -0.035989 -0.002159 0.000034 0.000008 2 C -0.007281 -0.073164 0.003943 0.000098 -0.000000 0.000000 3 O 0.000134 -0.072676 0.004249 -0.000019 -0.000000 -0.000000 4 C 0.006190 0.004608 -0.044630 -0.008057 -0.023739 0.250340 5 C -0.030730 -0.041966 0.477808 -0.078111 -0.012006 -0.134101 6 C 0.543313 -0.162187 -0.046629 0.005575 0.001116 0.001720 7 N 6.739779 0.260471 -0.133980 0.001718 -0.000248 -0.000064 8 N 0.260471 7.341603 0.239413 -0.058480 -0.001194 0.000122 9 C -0.133980 0.239413 4.405616 0.415631 -0.057112 -0.013781 10 N 0.001718 -0.058480 0.415631 7.140026 0.530806 -0.096835 11 C -0.000248 -0.001194 -0.057112 0.530806 3.926053 0.309506 12 N -0.000064 0.000122 -0.013781 -0.096835 0.309506 7.503556 13 H 0.002809 -0.046098 -0.003376 0.004192 -0.000061 0.000014 14 H 0.000100 0.004910 -0.000017 0.000005 0.000000 0.000000 15 H 0.000443 0.001558 -0.000397 0.000071 0.000000 0.000000 16 H 0.005090 -0.006044 -0.000056 -0.000012 -0.000000 0.000000 17 H 0.010131 -0.007867 -0.000084 -0.000019 0.000001 0.000000 18 N 0.000000 -0.000102 0.000050 -0.100372 0.448971 -0.098641 19 H -0.036098 0.004261 0.001969 -0.000053 0.000000 -0.000028 20 H 0.000001 0.000020 -0.000078 0.003504 -0.014383 0.299423 21 O 0.000087 -0.000060 0.002602 0.000050 0.001913 -0.098199 22 C 0.000000 -0.000003 0.000831 -0.016310 -0.050931 0.004191 23 N 0.000000 -0.000000 -0.000016 -0.000112 0.000279 -0.000010 24 H -0.000000 -0.000023 0.000339 0.024152 -0.008107 0.000008 25 C -0.000000 0.000000 0.000001 -0.000008 0.000466 -0.000011 26 C -0.000000 0.000000 0.000000 0.000011 -0.000034 0.000001 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 -0.000000 28 H -0.000000 0.000000 0.000000 0.000022 0.000314 -0.000088 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000009 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000000 31 H -0.000000 0.000000 -0.000000 -0.000001 0.000002 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000030 0.000007 -0.000000 13 14 15 16 17 18 1 C 0.434302 -0.038651 -0.033294 -0.024669 -0.018177 0.000003 2 C -0.050493 0.388262 0.375123 0.382580 -0.003880 -0.000000 3 O -0.037934 0.001636 0.003347 -0.000520 0.258924 0.000000 4 C 0.000000 -0.000000 0.000001 -0.000000 -0.000001 0.000456 5 C 0.000711 -0.000000 0.000049 0.000015 -0.000059 -0.000071 6 C -0.000350 0.000005 -0.000089 -0.000065 0.000049 0.000009 7 N 0.002809 0.000100 0.000443 0.005090 0.010131 0.000000 8 N -0.046098 0.004910 0.001558 -0.006044 -0.007867 -0.000102 9 C -0.003376 -0.000017 -0.000397 -0.000056 -0.000084 0.000050 10 N 0.004192 0.000005 0.000071 -0.000012 -0.000019 -0.100372 11 C -0.000061 0.000000 0.000000 -0.000000 0.000001 0.448971 12 N 0.000014 0.000000 0.000000 0.000000 0.000000 -0.098641 13 H 0.483513 -0.002370 -0.000090 0.003431 0.004908 -0.000031 14 H -0.002370 0.517638 -0.023319 -0.024177 -0.000187 0.000000 15 H -0.000090 -0.023319 0.529341 -0.022377 -0.000041 -0.000000 16 H 0.003431 -0.024177 -0.022377 0.496072 0.002664 0.000000 17 H 0.004908 -0.000187 -0.000041 0.002664 0.297584 0.000000 18 N -0.000031 0.000000 -0.000000 0.000000 0.000000 7.063516 19 H 0.000003 -0.000000 -0.000000 -0.000002 -0.000004 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.004907 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000055 22 C -0.000042 -0.000000 -0.000000 -0.000000 -0.000000 0.548219 23 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.082742 24 H 0.000271 0.000000 0.000000 0.000000 0.000000 -0.044890 25 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.006348 26 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.001993 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000466 28 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.008700 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000578 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000015 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000007 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000230 19 20 21 22 23 24 1 C -0.000053 -0.000000 0.000000 -0.000011 0.000000 0.000009 2 C 0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 3 O 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 C 0.000416 -0.008794 0.672424 -0.000011 0.000001 0.000018 5 C -0.032568 0.006187 -0.091095 0.000056 0.000000 0.000051 6 C 0.395091 -0.000019 0.000069 -0.000000 -0.000000 -0.000002 7 N -0.036098 0.000001 0.000087 0.000000 0.000000 -0.000000 8 N 0.004261 0.000020 -0.000060 -0.000003 -0.000000 -0.000023 9 C 0.001969 -0.000078 0.002602 0.000831 -0.000016 0.000339 10 N -0.000053 0.003504 0.000050 -0.016310 -0.000112 0.024152 11 C 0.000000 -0.014383 0.001913 -0.050931 0.000279 -0.008107 12 N -0.000028 0.299423 -0.098199 0.004191 -0.000010 0.000008 13 H 0.000003 -0.000000 0.000000 -0.000042 -0.000000 0.000271 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 N 0.000000 0.004907 -0.000055 0.548219 -0.082742 -0.044890 19 H 0.433821 0.000001 0.000279 0.000000 0.000000 0.000000 20 H 0.000001 0.285111 0.005357 -0.000259 -0.000045 0.000044 21 O 0.000279 0.005357 8.115202 0.000001 -0.000000 0.000000 22 C 0.000000 -0.000259 0.000001 4.395261 0.344128 0.394639 23 N 0.000000 -0.000045 -0.000000 0.344128 7.221885 -0.064285 24 H 0.000000 0.000044 0.000000 0.394639 -0.064285 0.444725 25 C -0.000000 -0.000008 -0.000000 -0.032742 0.210837 0.002572 26 C 0.000000 0.000000 0.000000 -0.041124 0.239591 -0.001520 27 H 0.000000 -0.000000 -0.000000 0.001775 -0.047036 -0.000045 28 H -0.000000 0.000078 -0.000000 -0.005632 -0.028116 0.000248 29 H -0.000000 0.000000 0.000000 0.000669 -0.047846 -0.000064 30 H -0.000000 -0.000000 -0.000000 0.001442 -0.049170 0.000001 31 H -0.000000 -0.000000 -0.000000 0.000732 -0.049394 -0.000019 32 H -0.000000 0.000000 -0.000000 -0.000197 -0.036357 0.002199 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 N -0.000008 0.000011 0.000000 0.000022 0.000000 -0.000000 11 C 0.000466 -0.000034 -0.000002 0.000314 -0.000009 0.000002 12 N -0.000011 0.000001 -0.000000 -0.000088 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 N -0.006348 0.001993 0.000466 0.008700 0.000578 -0.000015 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000008 0.000000 -0.000000 0.000078 0.000000 -0.000000 21 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.032742 -0.041124 0.001775 -0.005632 0.000669 0.001442 23 N 0.210837 0.239591 -0.047036 -0.028116 -0.047846 -0.049170 24 H 0.002572 -0.001520 -0.000045 0.000248 -0.000064 0.000001 25 C 4.968950 -0.046692 0.400476 0.397556 0.401144 -0.001340 26 C -0.046692 4.938186 -0.002483 0.002955 -0.001706 0.400392 27 H 0.400476 -0.002483 0.524244 -0.021167 -0.037920 0.003955 28 H 0.397556 0.002955 -0.021167 0.426210 -0.021712 -0.000011 29 H 0.401144 -0.001706 -0.037920 -0.021712 0.523988 -0.000945 30 H -0.001340 0.400392 0.003955 -0.000011 -0.000945 0.522323 31 H -0.000767 0.400043 -0.001061 -0.000051 0.003859 -0.039763 32 H 0.003332 0.399683 -0.000018 -0.000092 -0.000060 -0.023924 31 32 1 C -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 -0.000000 6 C -0.000000 0.000000 7 N -0.000000 -0.000000 8 N 0.000000 0.000000 9 C -0.000000 -0.000000 10 N -0.000001 -0.000030 11 C 0.000002 0.000007 12 N -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 0.000000 18 N 0.000007 0.000230 19 H -0.000000 -0.000000 20 H -0.000000 0.000000 21 O -0.000000 -0.000000 22 C 0.000732 -0.000197 23 N -0.049394 -0.036357 24 H -0.000019 0.002199 25 C -0.000767 0.003332 26 C 0.400043 0.399683 27 H -0.001061 -0.000018 28 H -0.000051 -0.000092 29 H 0.003859 -0.000060 30 H -0.039763 -0.023924 31 H 0.523457 -0.024320 32 H -0.024320 0.486860 Mulliken charges: 1 1 C 0.350607 2 C -0.494896 3 O -0.732896 4 C 0.852430 5 C -0.388751 6 C 0.111359 7 N -0.320761 8 N -0.585218 9 C 0.783695 10 N -0.765282 11 C 0.948357 12 N -0.927131 13 H 0.206692 14 H 0.176166 15 H 0.169673 16 H 0.188070 17 H 0.456059 18 N -0.744837 19 H 0.232958 20 H 0.418954 21 O -0.608575 22 C 0.455318 23 N -0.611593 24 H 0.249678 25 C -0.297419 26 C -0.289295 27 H 0.178817 28 H 0.240785 29 H 0.180023 30 H 0.187052 31 H 0.187275 32 H 0.192686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.557299 2 C 0.039012 3 O -0.276837 4 C 0.852430 5 C -0.388751 6 C 0.344317 7 N -0.320761 8 N -0.585218 9 C 0.783695 10 N -0.765282 11 C 0.948357 12 N -0.508177 18 N -0.744837 21 O -0.608575 22 C 0.704997 23 N -0.611593 25 C 0.302207 26 C 0.277718 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147253975 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 35.86 SMaxX= 18.50 Shift= 10.787395 7.028018 3.948611 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 3.59D+01 RnKept= 1.94D+01 NSMCal= 5050 NSMKep= 3847 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 38. PRISM was handed 2146908063 working-precision words and 3847 shell-pairs IPart= 0 NShTot= 3847 NBatch= 59 AvBLen= 65.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 39. Electronic moments (au): -132.00000000 -2.77821204 -1.90417134 -0.35669224 -3863.94042336 -1662.40727502 -195.92576406 2.40586126 -1.15794734 2.53409748 10434.79683427 -1286.00611591 25.18777583 -2532.42409376 5147.42745889 87.15275938 -462.72006458 523.87341205 -3.91702407 -182.93064086 -225752.96254408 -50524.63995024 -1385.70446503 -11978.02492452 321.13795617 297.70679508 -700.61690903 175.61166870 -130.81962312 -37887.97265943 -6906.38872925 -3599.16437255 78.33849336 821.73430848 2538.49106832 Electronic spatial extent (au): = 5722.2735 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 132.00000000 0.00000000 -0.00000000 -0.00000000 3806.10391521 1574.80498634 116.09975437 -0.00000000 0.00000000 -0.00000000 -10607.93918777 1166.67787673 -21.15740183 2469.08221718 -5194.50486115 -76.02604549 458.49567591 -518.90964403 -11.70387827 194.75571778 214160.48332192 43951.91073722 736.49498463 12260.43789299 -151.12064925 -492.28330331 755.35653357 -137.98814579 117.72406886 34992.57218255 4553.87525650 2509.95314860 -94.02314653 -884.55299805 -2527.63398902 Total moments (au): -0.00000000 -2.77821204 -1.90417134 -0.35669224 -57.83650815 -87.60228867 -79.82600969 2.40586126 -1.15794734 2.53409748 -173.14235350 -119.32823918 4.03037399 -63.34187658 -47.07740226 11.12671389 -4.22438867 4.96376802 -15.62090233 11.82507692 -11592.47922216 -6572.72921301 -649.20948040 282.41296847 170.01730693 -194.57650823 54.73962453 37.62352291 -13.09555426 -2895.40047688 -2352.51347276 -1089.21122395 -15.68465317 -62.81868957 10.85707930 Traceless Quadrup. (au): 17.25176069 -12.51401984 -4.73774085 2.40586126 -1.15794734 2.53409748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0615 Y= -4.8399 Z= -0.9066 Tot= 8.6088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7921 YY= -117.8281 ZZ= -107.3687 XY= 3.2360 XZ= -1.5575 YZ= 3.4084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2042 YY= -16.8318 ZZ= -6.3724 XY= 3.2360 XZ= -1.5575 YZ= 3.4084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123.2361 YYY= -84.9332 ZZZ= 2.8687 XYY= -45.0843 XXY= -33.5079 XXZ= 7.9196 XZZ= -3.0068 YZZ= 3.5330 YYZ= -11.1184 XYZ= 8.4166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4366.2836 YYYY= -2475.6050 ZZZZ= -244.5234 XXXY= 106.3703 XXXZ= 64.0367 YYYX= -73.2868 YYYZ= 20.6176 ZZZX= 14.1708 ZZZY= -4.9324 XXYY= -1090.5467 XXZZ= -886.0694 YYZZ= -410.2492 XXYZ= -5.9076 YYXZ= -23.6605 ZZXY= 4.0893 N-N= 1.323849484372D+03 E-N=-4.668917711690D+03 KE= 8.620464788820D+02 Entering OneElI... OneElI was handed 2147297396 working-precision words. Calculate electrostatic properties NBasis = 298 MinDer = 0 MaxDer = 0 NGrid = 32 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 18.50 Shift= 10.787395 7.028018 3.948611 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.78D+01 NSMCal= 5050 NSMKep= 3390 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 90. PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs PRISM was handed 178820701 working-precision words and 3390 shell-pairs IPart= 11 NShTot= 8512 NBatch= 266 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 10 NShTot= 8544 NBatch= 267 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 9 NShTot= 8608 NBatch= 269 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 9120 NBatch= 285 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 8 NShTot= 8704 NBatch= 272 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 3 NShTot= 9344 NBatch= 292 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 1 NShTot= 9568 NBatch= 299 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 4 NShTot= 9184 NBatch= 287 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 6 NShTot= 8928 NBatch= 279 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 9408 NBatch= 294 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 0 NShTot= 9760 NBatch= 305 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 7 NShTot= 8800 NBatch= 275 AvBLen= 32.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1081. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.277223 -0.219229 -0.057994 2 Atom 0.009089 0.012093 -0.021182 3 Atom -0.763125 1.144833 -0.381708 4 Atom 0.090206 0.399755 -0.489961 5 Atom -0.007880 -0.020763 0.028643 6 Atom 0.189693 0.148418 -0.338111 7 Atom 0.261158 -0.078352 -0.182806 8 Atom -0.542838 -0.307562 0.850400 9 Atom 0.095210 0.266559 -0.361769 10 Atom -0.562109 0.561844 0.000265 11 Atom 0.304586 0.167454 -0.472041 12 Atom -0.324619 -0.440799 0.765418 13 Atom -0.259019 0.102520 0.156498 14 Atom 0.158804 -0.313599 0.154795 15 Atom 0.070637 0.125217 -0.195854 16 Atom -0.265431 0.114009 0.151422 17 Atom -0.383358 0.159641 0.223718 18 Atom -0.259154 0.301309 -0.042155 19 Atom -0.086660 -0.086393 0.173053 20 Atom -0.136503 -0.109467 0.245969 21 Atom 1.502245 -0.826119 -0.676126 22 Atom 0.189407 0.377440 -0.566847 23 Atom -0.455747 -0.446474 0.902220 24 Atom -0.007840 -0.145496 0.153337 25 Atom -0.080795 -0.035402 0.116196 26 Atom 0.106544 -0.247762 0.141217 27 Atom -0.007611 0.129836 -0.122225 28 Atom 0.068742 -0.226624 0.157881 29 Atom 0.009242 0.151302 -0.160544 30 Atom 0.022829 0.113456 -0.136285 31 Atom 0.011769 0.137961 -0.149730 32 Atom -0.131245 -0.037292 0.168537 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.068164 -0.183284 0.125866 2 Atom 0.023324 0.024253 -0.024030 3 Atom -0.620557 -1.202422 0.687245 4 Atom -0.114590 0.005582 0.013238 5 Atom 0.001079 -0.000544 -0.002762 6 Atom 0.045114 0.011716 0.008825 7 Atom -0.881740 -0.018102 -0.021773 8 Atom -0.108178 -0.022316 -0.010863 9 Atom 0.104307 0.018855 0.001544 10 Atom 0.356096 0.002546 0.017801 11 Atom -0.084002 -0.005144 0.010368 12 Atom -0.018711 -0.009957 -0.022398 13 Atom -0.135791 -0.014590 -0.000112 14 Atom -0.000796 0.005080 0.027991 15 Atom 0.059516 -0.171420 0.108574 16 Atom -0.142183 0.000147 -0.004468 17 Atom -0.274935 -0.087479 -0.008527 18 Atom -0.633513 0.029278 -0.029044 19 Atom -0.246187 -0.011308 -0.011236 20 Atom 0.303484 0.002809 -0.004354 21 Atom -0.464250 0.019248 -0.008210 22 Atom -0.032911 0.027179 -0.085037 23 Atom -0.013466 -0.042471 0.132784 24 Atom 0.209801 -0.023898 0.031763 25 Atom 0.260499 -0.032505 0.017648 26 Atom -0.122679 0.011731 0.036661 27 Atom -0.045785 -0.217903 -0.077005 28 Atom -0.170230 0.026343 0.058033 29 Atom 0.015611 0.215685 -0.002458 30 Atom -0.067721 -0.204924 -0.089708 31 Atom -0.027834 0.218038 0.035009 32 Atom 0.219693 -0.025639 0.023195 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8078 3.880 1.384 1.294 0.6361 0.7703 0.0453 7 N(14) Bbb -0.1815 0.872 0.311 0.291 -0.0288 -0.0349 0.9990 Bcc 0.9893 -4.751 -1.695 -1.585 0.7711 -0.6368 -0.0001 Baa -0.5854 2.812 1.003 0.938 0.9315 0.3633 0.0172 8 N(14) Bbb -0.2654 1.275 0.455 0.425 -0.3634 0.9316 0.0018 Bcc 0.8508 -4.086 -1.458 -1.363 -0.0154 -0.0079 0.9998 Baa -0.6654 3.196 1.140 1.066 0.9604 -0.2787 0.0038 10 N(14) Bbb -0.0002 0.001 0.000 0.000 -0.0111 -0.0246 0.9996 Bcc 0.6656 -3.197 -1.141 -1.066 0.2785 0.9601 0.0268 Baa -0.4442 2.133 0.761 0.712 0.1561 0.9875 0.0196 12 N(14) Bbb -0.3217 1.545 0.551 0.515 0.9877 -0.1563 0.0058 Bcc 0.7659 -3.678 -1.313 -1.227 -0.0088 -0.0184 0.9998 Baa -0.6718 3.226 1.151 1.076 0.8382 0.5453 -0.0138 18 N(14) Bbb -0.0442 0.212 0.076 0.071 -0.0174 0.0520 0.9985 Bcc 0.7159 -3.438 -1.227 -1.147 -0.5452 0.8367 -0.0531 Baa -0.4676 2.246 0.801 0.749 0.6620 0.7477 -0.0520 23 N(14) Bbb -0.4489 2.156 0.769 0.719 0.7488 -0.6569 0.0881 Bcc 0.9166 -4.402 -1.571 -1.468 -0.0317 0.0972 0.9948 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 5 19:17:21 2024, MaxMem= 2147483648 cpu: 3.5 elap: 0.4 FitSet: NAtFit= 32 NAtPot= 32 NAtFrz= 0 MDM= 36 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 6 1.50 5 6 1.50 6 6 1.50 7 7 1.50 8 7 1.50 9 6 1.50 10 7 1.50 11 6 1.50 12 7 1.50 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 7 1.50 19 1 1.20 20 1 1.20 21 8 1.40 22 6 1.50 23 7 1.50 24 1 1.20 25 6 1.50 26 6 1.50 27 1 1.20 28 1 1.20 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.290464 -2.060679 0.026740 Atomic Center 2 is at 3.056900 -2.637378 -1.153472 Atomic Center 3 is at 2.811825 -2.486156 1.242131 Atomic Center 4 is at 0.781868 2.597681 0.013554 Atomic Center 5 is at 1.701806 1.496514 0.007933 Atomic Center 6 is at 3.107431 1.331303 0.032790 Atomic Center 7 is at 3.425603 0.079029 0.011695 Atomic Center 8 is at 2.256177 -0.613098 -0.034868 Atomic Center 9 is at 1.204114 0.207850 -0.022724 Atomic Center 10 is at -0.096268 -0.171053 -0.049749 Atomic Center 11 is at -0.928819 0.821738 -0.035371 Atomic Center 12 is at -0.536306 2.123318 -0.010729 Atomic Center 13 is at 1.263048 -2.384070 0.006395 Atomic Center 14 is at 3.056059 -3.719067 -1.085153 Atomic Center 15 is at 2.596535 -2.341557 -2.089515 Atomic Center 16 is at 4.082026 -2.286688 -1.151087 Atomic Center 17 is at 3.681290 -2.117837 1.345437 Atomic Center 18 is at -2.290825 0.686615 -0.049327 Atomic Center 19 is at 3.864301 2.087817 0.066376 Atomic Center 20 is at -1.257662 2.812063 -0.003194 Atomic Center 21 is at 1.001524 3.774864 0.036350 Atomic Center 22 is at -2.754497 -0.509644 0.025758 Atomic Center 23 is at -4.048279 -0.795784 0.000022 Atomic Center 24 is at -2.099959 -1.360413 0.116706 Atomic Center 25 is at -5.066525 0.231461 -0.116933 Atomic Center 26 is at -4.518850 -2.159232 0.129721 Atomic Center 27 is at -5.708444 0.014562 -0.963758 Atomic Center 28 is at -4.596058 1.188778 -0.257934 Atomic Center 29 is at -5.674572 0.256810 0.781420 Atomic Center 30 is at -5.111411 -2.437212 -0.735072 Atomic Center 31 is at -5.134318 -2.265384 1.016792 Atomic Center 32 is at -3.681695 -2.838335 0.207452 ESP Fit Center 33 is at 0.865690 -1.642327 1.511664 ESP Fit Center 34 is at 1.774208 -4.054578 0.436430 ESP Fit Center 35 is at 0.865690 -1.642327 -1.458184 ESP Fit Center 36 is at 4.029318 -3.759609 0.331452 ESP Fit Center 37 is at 4.306097 -3.440189 0.331452 ESP Fit Center 38 is at 4.363864 -3.795247 0.013225 ESP Fit Center 39 is at 4.602982 -3.448825 0.013225 ESP Fit Center 40 is at 4.601437 -3.811505 -0.349837 ESP Fit Center 41 is at 4.747384 -3.813990 -0.743783 ESP Fit Center 42 is at 1.310813 -3.804075 -1.153472 ESP Fit Center 43 is at 1.091707 -3.253961 -1.563162 ESP Fit Center 44 is at 1.256052 -3.636930 -1.563162 ESP Fit Center 45 is at 4.747384 -3.813990 -1.563162 ESP Fit Center 46 is at 3.575944 -0.767949 -1.957108 ESP Fit Center 47 is at 3.161937 -0.700076 -1.957108 ESP Fit Center 48 is at 1.394471 -3.637628 -1.957108 ESP Fit Center 49 is at 4.601437 -3.811505 -1.957108 ESP Fit Center 50 is at 3.676070 -1.004759 -2.320170 ESP Fit Center 51 is at 1.749935 -3.795247 -2.320170 ESP Fit Center 52 is at 4.363864 -3.795247 -2.320170 ESP Fit Center 53 is at 4.602982 -3.448825 -2.320170 ESP Fit Center 54 is at 2.440040 -3.988113 -2.638397 ESP Fit Center 55 is at 3.673759 -3.988113 -2.638397 ESP Fit Center 56 is at 4.029318 -3.759609 -2.638397 ESP Fit Center 57 is at 4.306097 -3.440189 -2.638397 ESP Fit Center 58 is at 4.481674 -3.055730 -2.638397 ESP Fit Center 59 is at 4.223597 -2.637378 -2.899559 ESP Fit Center 60 is at 4.144813 -2.215918 -2.899559 ESP Fit Center 61 is at 3.164549 -3.799099 -2.899559 ESP Fit Center 62 is at 3.576941 -3.681763 -2.899559 ESP Fit Center 63 is at 3.919099 -3.423377 -2.899559 ESP Fit Center 64 is at 4.144813 -3.058838 -2.899559 ESP Fit Center 65 is at 3.752868 -3.039196 -3.093620 ESP Fit Center 66 is at 2.811825 -2.486156 3.202131 ESP Fit Center 67 is at 3.219332 -2.486156 3.159300 ESP Fit Center 68 is at 3.015578 -2.133245 3.159300 ESP Fit Center 69 is at 2.608071 -2.133245 3.159300 ESP Fit Center 70 is at 2.404318 -2.486156 3.159300 ESP Fit Center 71 is at 2.608071 -2.839068 3.159300 ESP Fit Center 72 is at 3.015578 -2.839068 3.159300 ESP Fit Center 73 is at 3.609028 -2.486156 3.032680 ESP Fit Center 74 is at 3.502223 -2.087555 3.032680 ESP Fit Center 75 is at 3.210427 -1.795758 3.032680 ESP Fit Center 76 is at 2.811825 -1.688953 3.032680 ESP Fit Center 77 is at 2.413223 -1.795758 3.032680 ESP Fit Center 78 is at 2.121426 -2.087555 3.032680 ESP Fit Center 79 is at 2.014621 -2.486156 3.032680 ESP Fit Center 80 is at 2.121426 -2.884758 3.032680 ESP Fit Center 81 is at 2.413223 -3.176555 3.032680 ESP Fit Center 82 is at 2.811825 -3.283360 3.032680 ESP Fit Center 83 is at 3.210427 -3.176555 3.032680 ESP Fit Center 84 is at 3.502223 -2.884758 3.032680 ESP Fit Center 85 is at 2.918123 -1.339012 2.827804 ESP Fit Center 86 is at 2.496549 -1.378076 2.827804 ESP Fit Center 87 is at 2.117554 -1.566793 2.827804 ESP Fit Center 88 is at 1.832324 -1.879675 2.827804 ESP Fit Center 89 is at 1.679382 -2.274466 2.827804 ESP Fit Center 90 is at 1.679382 -2.697847 2.827804 ESP Fit Center 91 is at 1.832324 -3.092637 2.827804 ESP Fit Center 92 is at 2.117554 -3.405519 2.827804 ESP Fit Center 93 is at 2.496549 -3.594236 2.827804 ESP Fit Center 94 is at 2.918123 -3.633301 2.827804 ESP Fit Center 95 is at 3.325342 -3.517437 2.827804 ESP Fit Center 96 is at 3.663207 -3.262294 2.827804 ESP Fit Center 97 is at 3.886088 -2.902328 2.827804 ESP Fit Center 98 is at 3.019115 -1.044418 2.553627 ESP Fit Center 99 is at 2.604534 -1.044418 2.553627 ESP Fit Center 100 is at 2.206746 -1.161219 2.553627 ESP Fit Center 101 is at 1.857978 -1.385359 2.553627 ESP Fit Center 102 is at 1.586485 -1.698679 2.553627 ESP Fit Center 103 is at 1.414262 -2.075795 2.553627 ESP Fit Center 104 is at 1.355261 -2.486156 2.553627 ESP Fit Center 105 is at 1.414262 -2.896518 2.553627 ESP Fit Center 106 is at 1.586485 -3.273634 2.553627 ESP Fit Center 107 is at 1.857978 -3.586954 2.553627 ESP Fit Center 108 is at 2.206746 -3.811094 2.553627 ESP Fit Center 109 is at 2.604534 -3.927895 2.553627 ESP Fit Center 110 is at 3.019115 -3.927895 2.553627 ESP Fit Center 111 is at 3.416903 -3.811094 2.553627 ESP Fit Center 112 is at 3.765671 -3.586954 2.553627 ESP Fit Center 113 is at 4.037164 -3.273634 2.553627 ESP Fit Center 114 is at 2.918406 -0.792096 2.222131 ESP Fit Center 115 is at 2.493762 -0.818812 2.222131 ESP Fit Center 116 is at 2.089103 -0.950294 2.222131 ESP Fit Center 117 is at 1.729855 -1.178280 2.222131 ESP Fit Center 118 is at 1.438591 -1.488444 2.222131 ESP Fit Center 119 is at 1.233613 -1.861298 2.222131 ESP Fit Center 120 is at 1.127799 -2.273415 2.222131 ESP Fit Center 121 is at 1.127799 -2.698898 2.222131 ESP Fit Center 122 is at 1.233613 -3.111015 2.222131 ESP Fit Center 123 is at 1.438591 -3.483869 2.222131 ESP Fit Center 124 is at 1.729855 -3.794033 2.222131 ESP Fit Center 125 is at 2.089103 -4.022019 2.222131 ESP Fit Center 126 is at 2.493762 -4.153500 2.222131 ESP Fit Center 127 is at 2.918406 -4.180217 2.222131 ESP Fit Center 128 is at 3.336353 -4.100489 2.222131 ESP Fit Center 129 is at 3.721342 -3.919327 2.222131 ESP Fit Center 130 is at 4.049183 -3.648113 2.222131 ESP Fit Center 131 is at 1.354435 -1.323927 1.847804 ESP Fit Center 132 is at 1.132355 -1.677366 1.847804 ESP Fit Center 133 is at 0.994490 -2.071362 1.847804 ESP Fit Center 134 is at 0.947754 -2.486156 1.847804 ESP Fit Center 135 is at 0.994490 -2.900951 1.847804 ESP Fit Center 136 is at 1.132355 -3.294946 1.847804 ESP Fit Center 137 is at 1.354435 -3.648386 1.847804 ESP Fit Center 138 is at 1.649596 -3.943546 1.847804 ESP Fit Center 139 is at 2.003035 -4.165626 1.847804 ESP Fit Center 140 is at 2.397030 -4.303491 1.847804 ESP Fit Center 141 is at 2.811825 -4.350227 1.847804 ESP Fit Center 142 is at 3.226619 -4.303491 1.847804 ESP Fit Center 143 is at 3.620615 -4.165626 1.847804 ESP Fit Center 144 is at 3.974054 -3.943546 1.847804 ESP Fit Center 145 is at 4.269214 -3.648386 1.847804 ESP Fit Center 146 is at 1.141585 -3.491106 1.447007 ESP Fit Center 147 is at 1.396669 -3.826664 1.447007 ESP Fit Center 148 is at 1.717923 -4.099540 1.447007 ESP Fit Center 149 is at 2.090328 -4.296976 1.447007 ESP Fit Center 150 is at 2.496469 -4.409741 1.447007 ESP Fit Center 151 is at 2.917356 -4.432561 1.447007 ESP Fit Center 152 is at 3.333308 -4.364369 1.447007 ESP Fit Center 153 is at 3.724876 -4.208354 1.447007 ESP Fit Center 154 is at 4.073751 -3.971811 1.447007 ESP Fit Center 155 is at 4.363619 -3.665800 1.447007 ESP Fit Center 156 is at 1.396669 -3.826664 1.037255 ESP Fit Center 157 is at 1.717923 -4.099540 1.037255 ESP Fit Center 158 is at 2.090328 -4.296976 1.037255 ESP Fit Center 159 is at 2.496469 -4.409741 1.037255 ESP Fit Center 160 is at 2.917356 -4.432561 1.037255 ESP Fit Center 161 is at 3.333308 -4.364369 1.037255 ESP Fit Center 162 is at 3.724876 -4.208354 1.037255 ESP Fit Center 163 is at 4.073751 -3.971811 1.037255 ESP Fit Center 164 is at 4.363619 -3.665800 1.037255 ESP Fit Center 165 is at 2.003035 -4.165626 0.636458 ESP Fit Center 166 is at 2.397030 -4.303491 0.636458 ESP Fit Center 167 is at 2.811825 -4.350227 0.636458 ESP Fit Center 168 is at 3.226619 -4.303491 0.636458 ESP Fit Center 169 is at 3.620615 -4.165626 0.636458 ESP Fit Center 170 is at 3.974054 -3.943546 0.636458 ESP Fit Center 171 is at 4.269214 -3.648386 0.636458 ESP Fit Center 172 is at 0.781868 2.597681 2.113554 ESP Fit Center 173 is at 1.191557 2.597681 2.073203 ESP Fit Center 174 is at 0.986713 2.952482 2.073203 ESP Fit Center 175 is at 0.577023 2.952482 2.073203 ESP Fit Center 176 is at 0.372178 2.597681 2.073203 ESP Fit Center 177 is at 0.577023 2.242879 2.073203 ESP Fit Center 178 is at 0.986713 2.242879 2.073203 ESP Fit Center 179 is at 1.585503 2.597681 1.953701 ESP Fit Center 180 is at 1.477836 2.999498 1.953701 ESP Fit Center 181 is at 1.183685 3.293649 1.953701 ESP Fit Center 182 is at 0.781868 3.401316 1.953701 ESP Fit Center 183 is at 0.380050 3.293649 1.953701 ESP Fit Center 184 is at 0.085899 2.999498 1.953701 ESP Fit Center 185 is at 0.380050 1.901712 1.953701 ESP Fit Center 186 is at 0.781868 1.794045 1.953701 ESP Fit Center 187 is at 1.869781 3.019140 1.759640 ESP Fit Center 188 is at 0.078775 3.528725 1.759640 ESP Fit Center 189 is at -0.210078 3.211868 1.759640 ESP Fit Center 190 is at 0.462586 1.475521 1.759640 ESP Fit Center 191 is at 2.206642 3.016032 1.498478 ESP Fit Center 192 is at 2.206642 3.016032 -1.471370 ESP Fit Center 193 is at 1.869781 3.019140 -1.732532 ESP Fit Center 194 is at 0.078775 3.528725 -1.732532 ESP Fit Center 195 is at 1.585503 2.597681 -1.926593 ESP Fit Center 196 is at 1.477836 2.999498 -1.926593 ESP Fit Center 197 is at 1.183685 3.293649 -1.926593 ESP Fit Center 198 is at 0.781868 3.401316 -1.926593 ESP Fit Center 199 is at 0.380050 3.293649 -1.926593 ESP Fit Center 200 is at 0.085899 2.999498 -1.926593 ESP Fit Center 201 is at 0.380050 1.901712 -1.926593 ESP Fit Center 202 is at 0.781868 1.794045 -1.926593 ESP Fit Center 203 is at 1.191557 2.597681 -2.046095 ESP Fit Center 204 is at 0.986713 2.952482 -2.046095 ESP Fit Center 205 is at 0.577023 2.952482 -2.046095 ESP Fit Center 206 is at 0.372178 2.597681 -2.046095 ESP Fit Center 207 is at 0.577023 2.242879 -2.046095 ESP Fit Center 208 is at 0.986713 2.242879 -2.046095 ESP Fit Center 209 is at 0.781868 2.597681 -2.086446 ESP Fit Center 210 is at 1.701806 1.496514 2.107933 ESP Fit Center 211 is at 2.111496 1.496514 2.067582 ESP Fit Center 212 is at 1.906651 1.851316 2.067582 ESP Fit Center 213 is at 1.496962 1.851316 2.067582 ESP Fit Center 214 is at 1.292117 1.496514 2.067582 ESP Fit Center 215 is at 1.496962 1.141712 2.067582 ESP Fit Center 216 is at 1.906651 1.141712 2.067582 ESP Fit Center 217 is at 2.397775 1.898331 1.948080 ESP Fit Center 218 is at 2.103624 2.192482 1.948080 ESP Fit Center 219 is at 1.701806 2.300149 1.948080 ESP Fit Center 220 is at 0.898171 1.496514 1.948080 ESP Fit Center 221 is at 1.005838 1.094696 1.948080 ESP Fit Center 222 is at 2.103624 0.800545 1.948080 ESP Fit Center 223 is at 2.221848 2.540899 1.754019 ESP Fit Center 224 is at 0.554974 1.282134 1.754019 ESP Fit Center 225 is at 2.318666 2.847248 1.492857 ESP Fit Center 226 is at 2.318666 2.847248 -1.476991 ESP Fit Center 227 is at 2.221848 2.540899 -1.738153 ESP Fit Center 228 is at 0.554974 1.282134 -1.738153 ESP Fit Center 229 is at 2.397775 1.898331 -1.932214 ESP Fit Center 230 is at 2.103624 2.192482 -1.932214 ESP Fit Center 231 is at 1.701806 2.300149 -1.932214 ESP Fit Center 232 is at 0.898171 1.496514 -1.932214 ESP Fit Center 233 is at 1.005838 1.094696 -1.932214 ESP Fit Center 234 is at 2.103624 0.800545 -1.932214 ESP Fit Center 235 is at 2.397775 1.094696 -1.932214 ESP Fit Center 236 is at 2.111496 1.496514 -2.051716 ESP Fit Center 237 is at 1.906651 1.851316 -2.051716 ESP Fit Center 238 is at 1.496962 1.851316 -2.051716 ESP Fit Center 239 is at 1.292117 1.496514 -2.051716 ESP Fit Center 240 is at 1.496962 1.141712 -2.051716 ESP Fit Center 241 is at 1.906651 1.141712 -2.051716 ESP Fit Center 242 is at 1.701806 1.496514 -2.092067 ESP Fit Center 243 is at 3.107431 1.331303 2.132790 ESP Fit Center 244 is at 3.517121 1.331303 2.092439 ESP Fit Center 245 is at 3.312276 1.686105 2.092439 ESP Fit Center 246 is at 2.902587 1.686105 2.092439 ESP Fit Center 247 is at 2.697742 1.331303 2.092439 ESP Fit Center 248 is at 2.902587 0.976502 2.092439 ESP Fit Center 249 is at 3.312276 0.976502 2.092439 ESP Fit Center 250 is at 3.911067 1.331303 1.972937 ESP Fit Center 251 is at 3.803400 1.733121 1.972937 ESP Fit Center 252 is at 3.509249 2.027272 1.972937 ESP Fit Center 253 is at 3.107431 2.134938 1.972937 ESP Fit Center 254 is at 2.705614 2.027272 1.972937 ESP Fit Center 255 is at 2.411463 1.733121 1.972937 ESP Fit Center 256 is at 2.411463 0.929486 1.972937 ESP Fit Center 257 is at 2.705614 0.635335 1.972937 ESP Fit Center 258 is at 3.803400 0.929486 1.972937 ESP Fit Center 259 is at 4.274129 1.331303 1.778877 ESP Fit Center 260 is at 4.195344 1.752763 1.778877 ESP Fit Center 261 is at 3.969631 2.117302 1.778877 ESP Fit Center 262 is at 3.627473 2.375688 1.778877 ESP Fit Center 263 is at 3.215081 2.493024 1.778877 ESP Fit Center 264 is at 2.788150 2.453463 1.778877 ESP Fit Center 265 is at 4.592356 1.331303 1.517715 ESP Fit Center 266 is at 3.318758 2.801113 1.517715 ESP Fit Center 267 is at 2.896105 2.801113 1.517715 ESP Fit Center 268 is at 4.853518 1.331303 1.199488 ESP Fit Center 269 is at 2.896964 3.064658 1.199488 ESP Fit Center 270 is at 2.793551 3.245892 0.836426 ESP Fit Center 271 is at 2.793551 3.245892 -0.770845 ESP Fit Center 272 is at 4.853518 1.331303 -1.133907 ESP Fit Center 273 is at 2.896964 3.064658 -1.133907 ESP Fit Center 274 is at 4.592356 1.331303 -1.452134 ESP Fit Center 275 is at 4.532206 1.749655 -1.452134 ESP Fit Center 276 is at 3.318758 2.801113 -1.452134 ESP Fit Center 277 is at 2.896105 2.801113 -1.452134 ESP Fit Center 278 is at 4.274129 1.331303 -1.713296 ESP Fit Center 279 is at 4.195344 1.752763 -1.713296 ESP Fit Center 280 is at 3.969631 2.117302 -1.713296 ESP Fit Center 281 is at 3.627473 2.375688 -1.713296 ESP Fit Center 282 is at 3.215081 2.493024 -1.713296 ESP Fit Center 283 is at 2.788150 2.453463 -1.713296 ESP Fit Center 284 is at 3.911067 1.331303 -1.907357 ESP Fit Center 285 is at 3.803400 1.733121 -1.907357 ESP Fit Center 286 is at 3.509249 2.027272 -1.907357 ESP Fit Center 287 is at 3.107431 2.134938 -1.907357 ESP Fit Center 288 is at 2.705614 2.027272 -1.907357 ESP Fit Center 289 is at 2.411463 0.929486 -1.907357 ESP Fit Center 290 is at 2.705614 0.635335 -1.907357 ESP Fit Center 291 is at 3.803400 0.929486 -1.907357 ESP Fit Center 292 is at 3.517121 1.331303 -2.026859 ESP Fit Center 293 is at 3.312276 1.686105 -2.026859 ESP Fit Center 294 is at 2.902587 1.686105 -2.026859 ESP Fit Center 295 is at 2.697742 1.331303 -2.026859 ESP Fit Center 296 is at 2.902587 0.976502 -2.026859 ESP Fit Center 297 is at 3.312276 0.976502 -2.026859 ESP Fit Center 298 is at 3.107431 1.331303 -2.067210 ESP Fit Center 299 is at 3.425603 0.079029 2.111695 ESP Fit Center 300 is at 3.835293 0.079029 2.071345 ESP Fit Center 301 is at 3.630448 0.433831 2.071345 ESP Fit Center 302 is at 3.220758 0.433831 2.071345 ESP Fit Center 303 is at 3.015913 0.079029 2.071345 ESP Fit Center 304 is at 3.220758 -0.275773 2.071345 ESP Fit Center 305 is at 3.630448 -0.275773 2.071345 ESP Fit Center 306 is at 4.229238 0.079029 1.951842 ESP Fit Center 307 is at 4.121572 0.480847 1.951842 ESP Fit Center 308 is at 3.827421 0.774998 1.951842 ESP Fit Center 309 is at 2.729635 0.480847 1.951842 ESP Fit Center 310 is at 2.621968 0.079029 1.951842 ESP Fit Center 311 is at 3.023786 -0.616939 1.951842 ESP Fit Center 312 is at 4.121572 -0.322788 1.951842 ESP Fit Center 313 is at 4.592301 0.079029 1.757782 ESP Fit Center 314 is at 4.513516 0.500489 1.757782 ESP Fit Center 315 is at 4.287803 0.865028 1.757782 ESP Fit Center 316 is at 4.513516 -0.342431 1.757782 ESP Fit Center 317 is at 4.910527 0.079029 1.496620 ESP Fit Center 318 is at 4.850378 0.497381 1.496620 ESP Fit Center 319 is at 4.674801 0.881840 1.496620 ESP Fit Center 320 is at 4.674801 -0.723782 1.496620 ESP Fit Center 321 is at 4.850378 -0.339322 1.496620 ESP Fit Center 322 is at 5.171689 0.079029 1.178393 ESP Fit Center 323 is at 5.120951 0.496895 1.178393 ESP Fit Center 324 is at 4.971686 0.890476 1.178393 ESP Fit Center 325 is at 4.971686 -0.732418 1.178393 ESP Fit Center 326 is at 5.120951 -0.338837 1.178393 ESP Fit Center 327 is at 5.365750 0.079029 0.815331 ESP Fit Center 328 is at 5.320391 0.496103 0.815331 ESP Fit Center 329 is at 5.186433 0.893676 0.815331 ESP Fit Center 330 is at 4.970141 -1.095098 0.815331 ESP Fit Center 331 is at 5.186433 -0.735617 0.815331 ESP Fit Center 332 is at 5.320391 -0.338045 0.815331 ESP Fit Center 333 is at 5.485252 0.079029 0.421385 ESP Fit Center 334 is at 5.443091 0.493633 0.421385 ESP Fit Center 335 is at 5.318334 0.891264 0.421385 ESP Fit Center 336 is at 5.116088 -1.097583 0.421385 ESP Fit Center 337 is at 5.318334 -0.733206 0.421385 ESP Fit Center 338 is at 5.443091 -0.335575 0.421385 ESP Fit Center 339 is at 5.525603 0.079029 0.011695 ESP Fit Center 340 is at 5.485252 0.488719 0.011695 ESP Fit Center 341 is at 5.365750 0.882664 0.011695 ESP Fit Center 342 is at 5.171689 -1.087668 0.011695 ESP Fit Center 343 is at 5.365750 -0.724606 0.011695 ESP Fit Center 344 is at 5.485252 -0.330661 0.011695 ESP Fit Center 345 is at 5.485252 0.079029 -0.397994 ESP Fit Center 346 is at 5.443091 0.493633 -0.397994 ESP Fit Center 347 is at 5.318334 0.891264 -0.397994 ESP Fit Center 348 is at 5.116088 -1.097583 -0.397994 ESP Fit Center 349 is at 5.318334 -0.733206 -0.397994 ESP Fit Center 350 is at 5.443091 -0.335575 -0.397994 ESP Fit Center 351 is 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Center 370 is at 4.513516 -0.342431 -1.734391 ESP Fit Center 371 is at 4.229238 0.079029 -1.928452 ESP Fit Center 372 is at 4.121572 0.480847 -1.928452 ESP Fit Center 373 is at 3.827421 0.774998 -1.928452 ESP Fit Center 374 is at 2.729635 0.480847 -1.928452 ESP Fit Center 375 is at 3.827421 -0.616939 -1.928452 ESP Fit Center 376 is at 4.121572 -0.322788 -1.928452 ESP Fit Center 377 is at 3.835293 0.079029 -2.047954 ESP Fit Center 378 is at 3.630448 0.433831 -2.047954 ESP Fit Center 379 is at 3.220758 0.433831 -2.047954 ESP Fit Center 380 is at 3.015913 0.079029 -2.047954 ESP Fit Center 381 is at 3.220758 -0.275773 -2.047954 ESP Fit Center 382 is at 3.630448 -0.275773 -2.047954 ESP Fit Center 383 is at 3.425603 0.079029 -2.088305 ESP Fit Center 384 is at 2.256177 -0.613098 2.065132 ESP Fit Center 385 is at 2.665867 -0.613098 2.024781 ESP Fit Center 386 is at 2.461022 -0.258296 2.024781 ESP Fit Center 387 is at 2.051332 -0.258296 2.024781 ESP Fit Center 388 is at 1.846487 -0.613098 2.024781 ESP Fit Center 389 is at 2.256177 0.190538 1.905279 ESP Fit Center 390 is at 1.452542 -0.613098 1.905279 ESP Fit Center 391 is at 1.560209 -1.014915 1.905279 ESP Fit Center 392 is at 1.264231 -1.227285 1.711218 ESP Fit Center 393 is at 1.006979 -1.415908 -1.519793 ESP Fit Center 394 is at 2.363826 0.548623 -1.780954 ESP Fit Center 395 is at 1.264231 -1.227285 -1.780954 ESP Fit Center 396 is at 3.059812 -0.613098 -1.975015 ESP Fit Center 397 is at 2.657995 0.082871 -1.975015 ESP Fit Center 398 is at 2.256177 0.190538 -1.975015 ESP Fit Center 399 is at 1.452542 -0.613098 -1.975015 ESP Fit Center 400 is at 1.560209 -1.014915 -1.975015 ESP Fit Center 401 is at 2.665867 -0.613098 -2.094517 ESP Fit Center 402 is at 2.461022 -0.258296 -2.094517 ESP Fit Center 403 is at 2.051332 -0.258296 -2.094517 ESP Fit Center 404 is at 1.846487 -0.613098 -2.094517 ESP Fit Center 405 is at 2.256177 -0.613098 -2.134868 ESP Fit Center 406 is at 1.204114 0.207850 2.077276 ESP Fit Center 407 is at 1.613804 0.207850 2.036925 ESP Fit Center 408 is at 1.408959 0.562651 2.036925 ESP Fit Center 409 is at 0.999270 0.562651 2.036925 ESP Fit Center 410 is at 0.794425 0.207850 2.036925 ESP Fit Center 411 is at 0.999270 -0.146952 2.036925 ESP Fit Center 412 is at 1.408959 -0.146952 2.036925 ESP Fit Center 413 is at 2.007750 0.207850 1.917423 ESP Fit Center 414 is at 1.900083 0.609667 1.917423 ESP Fit Center 415 is at 0.802297 0.903818 1.917423 ESP Fit Center 416 is at 0.508146 0.609667 1.917423 ESP Fit Center 417 is at 0.802297 -0.488119 1.917423 ESP Fit Center 418 is at 1.204114 -0.595785 1.917423 ESP Fit Center 419 is at 0.501022 1.138895 1.723362 ESP Fit Center 420 is at 0.884832 -0.914310 1.723362 ESP Fit Center 421 is at 0.501022 1.138895 -1.768810 ESP Fit Center 422 is at 0.884832 -0.914310 -1.768810 ESP Fit Center 423 is at 2.007750 0.207850 -1.962871 ESP Fit Center 424 is at 1.900083 0.609667 -1.962871 ESP Fit Center 425 is at 0.802297 0.903818 -1.962871 ESP Fit Center 426 is at 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Center 445 is at -0.899903 -0.171053 1.890398 ESP Fit Center 446 is at -0.792236 -0.572871 1.890398 ESP Fit Center 447 is at -0.498085 -0.867021 1.890398 ESP Fit Center 448 is at -0.096268 -0.974688 1.890398 ESP Fit Center 449 is at 0.305550 -0.867021 1.890398 ESP Fit Center 450 is at 0.599701 -0.572871 1.890398 ESP Fit Center 451 is at -1.243100 -0.385433 1.696338 ESP Fit Center 452 is at -1.088214 -0.785240 1.696338 ESP Fit Center 453 is at -0.799360 -1.102098 1.696338 ESP Fit Center 454 is at -0.415550 -1.293212 1.696338 ESP Fit Center 455 is at 0.011382 -1.332773 1.696338 ESP Fit Center 456 is at 0.423774 -1.215438 1.696338 ESP Fit Center 457 is at 0.765932 -0.957052 1.696338 ESP Fit Center 458 is at -0.713128 -1.521788 1.435176 ESP Fit Center 459 is at -0.307595 -1.640863 1.435176 ESP Fit Center 460 is at 0.115059 -1.640863 1.435176 ESP Fit Center 461 is at 0.520592 -1.521788 1.435176 ESP Fit Center 462 is at 0.876151 -1.293284 1.435176 ESP Fit Center 463 is at -0.715438 -1.803672 1.116949 ESP Fit Center 464 is at -0.306735 -1.904408 1.116949 ESP Fit Center 465 is at -0.410149 -2.085641 0.753887 ESP Fit Center 466 is at -0.612524 -2.164952 0.359941 ESP Fit Center 467 is at -0.505957 -2.230702 -0.049749 ESP Fit Center 468 is at -0.612524 -2.164952 -0.459438 ESP Fit Center 469 is at -0.814390 -1.973404 -0.853384 ESP Fit Center 470 is at -0.410149 -2.085641 -0.853384 ESP Fit Center 471 is at -1.088158 -1.608054 -1.216446 ESP Fit Center 472 is at -0.715438 -1.803672 -1.216446 ESP Fit Center 473 is at -0.306735 -1.904408 -1.216446 ESP Fit Center 474 is at 0.114200 -1.904408 -1.216446 ESP Fit Center 475 is at -1.345466 -0.973864 -1.534673 ESP Fit Center 476 is at -1.068686 -1.293284 -1.534673 ESP Fit Center 477 is at -0.713128 -1.521788 -1.534673 ESP Fit Center 478 is at -0.307595 -1.640863 -1.534673 ESP Fit Center 479 is at 0.115059 -1.640863 -1.534673 ESP Fit Center 480 is at 0.520592 -1.521788 -1.534673 ESP Fit Center 481 is at 0.876151 -1.293284 -1.534673 ESP Fit Center 482 is at -1.243100 -0.385433 -1.795835 ESP Fit Center 483 is at -1.088214 -0.785240 -1.795835 ESP Fit Center 484 is at -0.799360 -1.102098 -1.795835 ESP Fit Center 485 is at -0.415550 -1.293212 -1.795835 ESP Fit Center 486 is at 0.011382 -1.332773 -1.795835 ESP Fit Center 487 is at 0.423774 -1.215438 -1.795835 ESP Fit Center 488 is at 0.765932 -0.957052 -1.795835 ESP Fit Center 489 is at 0.305550 0.524916 -1.989896 ESP Fit Center 490 is at -0.096268 0.632582 -1.989896 ESP Fit Center 491 is at -0.899903 -0.171053 -1.989896 ESP Fit Center 492 is at -0.792236 -0.572871 -1.989896 ESP Fit Center 493 is at -0.498085 -0.867021 -1.989896 ESP Fit Center 494 is at -0.096268 -0.974688 -1.989896 ESP Fit Center 495 is at 0.305550 -0.867021 -1.989896 ESP Fit Center 496 is at 0.599701 -0.572871 -1.989896 ESP Fit Center 497 is at 0.313422 -0.171053 -2.109398 ESP Fit Center 498 is at 0.108577 0.183749 -2.109398 ESP Fit Center 499 is at -0.301113 0.183749 -2.109398 ESP Fit Center 500 is at 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Center 519 is at -0.125184 0.821738 -1.975518 ESP Fit Center 520 is at -0.232851 1.223555 -1.975518 ESP Fit Center 521 is at -1.330637 1.517706 -1.975518 ESP Fit Center 522 is at -1.624788 1.223555 -1.975518 ESP Fit Center 523 is at -1.330637 0.125769 -1.975518 ESP Fit Center 524 is at -0.928819 0.018102 -1.975518 ESP Fit Center 525 is at -0.519130 0.821738 -2.095020 ESP Fit Center 526 is at -0.723974 1.176539 -2.095020 ESP Fit Center 527 is at -1.133664 1.176539 -2.095020 ESP Fit Center 528 is at -1.338509 0.821738 -2.095020 ESP Fit Center 529 is at -1.133664 0.466936 -2.095020 ESP Fit Center 530 is at -0.723974 0.466936 -2.095020 ESP Fit Center 531 is at -0.928819 0.821738 -2.135371 ESP Fit Center 532 is at -0.536306 2.123318 2.089271 ESP Fit Center 533 is at -0.126616 2.123318 2.048921 ESP Fit Center 534 is at -0.331461 2.478119 2.048921 ESP Fit Center 535 is at -0.741151 2.478119 2.048921 ESP Fit Center 536 is at -0.945995 2.123318 2.048921 ESP Fit Center 537 is at -0.741151 1.768516 2.048921 ESP Fit Center 538 is at -0.331461 1.768516 2.048921 ESP Fit Center 539 is at -0.134488 2.819286 1.929418 ESP Fit Center 540 is at -0.536306 2.926953 1.929418 ESP Fit Center 541 is at -0.938123 2.819286 1.929418 ESP Fit Center 542 is at -1.232274 2.525135 1.929418 ESP Fit Center 543 is at -1.339941 2.123318 1.929418 ESP Fit Center 544 is at -1.232274 1.721500 1.929418 ESP Fit Center 545 is at -0.134488 1.427349 1.929418 ESP Fit Center 546 is at 0.159663 1.721500 1.929418 ESP Fit Center 547 is at -0.428656 3.285038 1.735358 ESP Fit Center 548 is at -0.855588 3.245477 1.735358 ESP Fit Center 549 is at -1.239398 3.054362 1.735358 ESP Fit Center 550 is at -1.528252 2.737505 1.735358 ESP Fit Center 551 is at -1.683138 2.337698 1.735358 ESP Fit Center 552 is at -1.683138 1.908938 1.735358 ESP Fit Center 553 is at 0.325894 1.337319 1.735358 ESP Fit Center 554 is at -0.747632 3.593128 1.474196 ESP Fit Center 555 is at -2.021230 2.123318 1.474196 ESP Fit Center 556 is at 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ESP Fit Center 575 is at -0.741151 2.478119 -2.070378 ESP Fit Center 576 is at -0.945995 2.123318 -2.070378 ESP Fit Center 577 is at -0.741151 1.768516 -2.070378 ESP Fit Center 578 is at -0.331461 1.768516 -2.070378 ESP Fit Center 579 is at -0.536306 2.123318 -2.110729 ESP Fit Center 580 is at 0.828232 -2.384070 1.629151 ESP Fit Center 581 is at 0.535586 -1.964070 1.461318 ESP Fit Center 582 is at 0.423048 -2.384070 1.461318 ESP Fit Center 583 is at 0.535586 -2.804070 1.461318 ESP Fit Center 584 is at 0.843048 -3.111531 1.461318 ESP Fit Center 585 is at 0.095335 -2.165787 1.194335 ESP Fit Center 586 is at 0.095335 -2.602353 1.194335 ESP Fit Center 587 is at 0.253041 -3.009440 1.194335 ESP Fit Center 588 is at 0.547154 -3.332066 1.194335 ESP Fit Center 589 is at 0.937953 -3.526661 1.194335 ESP Fit Center 590 is at -0.175625 -2.167225 0.846395 ESP Fit Center 591 is at -0.175625 -2.600915 0.846395 ESP Fit Center 592 is at -0.047792 -3.015337 0.846395 ESP Fit Center 593 is at 0.196514 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is at 2.732309 -5.137512 -0.245153 ESP Fit Center 650 is at 3.164786 -5.169921 -0.245153 ESP Fit Center 651 is at 3.587602 -5.073416 -0.245153 ESP Fit Center 652 is at 3.963189 -4.856571 -0.245153 ESP Fit Center 653 is at 4.258173 -4.538654 -0.245153 ESP Fit Center 654 is at 4.446344 -4.147913 -0.245153 ESP Fit Center 655 is at 1.488598 -4.139067 -0.650337 ESP Fit Center 656 is at 1.650712 -4.530445 -0.650337 ESP Fit Center 657 is at 1.908598 -4.866528 -0.650337 ESP Fit Center 658 is at 2.244682 -5.124414 -0.650337 ESP Fit Center 659 is at 2.636059 -5.286528 -0.650337 ESP Fit Center 660 is at 3.056059 -5.341822 -0.650337 ESP Fit Center 661 is at 3.476059 -5.286528 -0.650337 ESP Fit Center 662 is at 3.867437 -5.124414 -0.650337 ESP Fit Center 663 is at 4.203521 -4.866528 -0.650337 ESP Fit Center 664 is at 4.461407 -4.530445 -0.650337 ESP Fit Center 665 is at 4.623521 -4.139067 -0.650337 ESP Fit Center 666 is at 1.389307 -3.929627 -1.085153 ESP Fit Center 667 is at 1.494035 -4.337516 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is at 4.203521 -4.866528 -1.519969 ESP Fit Center 687 is at 4.461407 -4.530445 -1.519969 ESP Fit Center 688 is at 4.623521 -4.139067 -1.519969 ESP Fit Center 689 is at 1.745219 -4.350334 -1.925153 ESP Fit Center 690 is at 1.989526 -4.708666 -1.925153 ESP Fit Center 691 is at 2.328598 -4.979067 -1.925153 ESP Fit Center 692 is at 2.732309 -5.137512 -1.925153 ESP Fit Center 693 is at 3.164786 -5.169921 -1.925153 ESP Fit Center 694 is at 3.587602 -5.073416 -1.925153 ESP Fit Center 695 is at 3.963189 -4.856571 -1.925153 ESP Fit Center 696 is at 4.258173 -4.538654 -1.925153 ESP Fit Center 697 is at 4.446344 -4.147913 -1.925153 ESP Fit Center 698 is at 2.046053 -4.344436 -2.273093 ESP Fit Center 699 is at 2.340166 -4.667063 -2.273093 ESP Fit Center 700 is at 2.730964 -4.861658 -2.273093 ESP Fit Center 701 is at 3.165669 -4.901939 -2.273093 ESP Fit Center 702 is at 3.585570 -4.782467 -2.273093 ESP Fit Center 703 is at 3.933957 -4.519377 -2.273093 ESP Fit Center 704 is at 4.163780 -4.148200 -2.273093 ESP Fit Center 705 is at 2.328598 -4.139067 -2.540076 ESP Fit Center 706 is at 2.636059 -4.446528 -2.540076 ESP Fit Center 707 is at 3.056059 -4.559067 -2.540076 ESP Fit Center 708 is at 3.476059 -4.446528 -2.540076 ESP Fit Center 709 is at 3.783521 -4.139067 -2.540076 ESP Fit Center 710 is at 2.838651 -4.095629 -2.707909 ESP Fit Center 711 is at 3.273467 -4.095629 -2.707909 ESP Fit Center 712 is at 1.029074 -1.921557 -1.654699 ESP Fit Center 713 is at 0.973780 -2.341557 -1.654699 ESP Fit Center 714 is at 3.115684 -0.743783 -2.089515 ESP Fit Center 715 is at 2.702023 -0.664873 -2.089515 ESP Fit Center 716 is at 1.525663 -1.047095 -2.089515 ESP Fit Center 717 is at 1.237387 -1.354078 -2.089515 ESP Fit Center 718 is at 1.034511 -1.723108 -2.089515 ESP Fit Center 719 is at 0.929783 -2.130998 -2.089515 ESP Fit Center 720 is at 0.929783 -2.552117 -2.089515 ESP Fit Center 721 is at 1.034511 -2.960007 -2.089515 ESP Fit Center 722 is at 1.237387 -3.329037 -2.089515 ESP Fit Center 723 is at 3.743997 -1.194096 -2.524331 ESP Fit Center 724 is at 3.407913 -0.936210 -2.524331 ESP Fit Center 725 is at 3.016535 -0.774096 -2.524331 ESP Fit Center 726 is at 2.596535 -0.718802 -2.524331 ESP Fit Center 727 is at 2.176535 -0.774096 -2.524331 ESP Fit Center 728 is at 1.785158 -0.936210 -2.524331 ESP Fit Center 729 is at 1.449074 -1.194096 -2.524331 ESP Fit Center 730 is at 1.191188 -1.530180 -2.524331 ESP Fit Center 731 is at 1.029074 -1.921557 -2.524331 ESP Fit Center 732 is at 0.973780 -2.341557 -2.524331 ESP Fit Center 733 is at 1.029074 -2.761557 -2.524331 ESP Fit Center 734 is at 1.191188 -3.152935 -2.524331 ESP Fit Center 735 is at 1.449074 -3.489019 -2.524331 ESP Fit Center 736 is at 1.785158 -3.746905 -2.524331 ESP Fit Center 737 is at 3.986820 -1.912712 -2.929515 ESP Fit Center 738 is at 3.798649 -1.521970 -2.929515 ESP Fit Center 739 is at 3.503665 -1.204053 -2.929515 ESP Fit Center 740 is at 3.128078 -0.987208 -2.929515 ESP Fit Center 741 is at 2.705262 -0.890703 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is at 1.586529 -1.716188 -3.277454 ESP Fit Center 761 is at 1.428823 -2.123274 -3.277454 ESP Fit Center 762 is at 1.428823 -2.559841 -3.277454 ESP Fit Center 763 is at 1.586529 -2.966927 -3.277454 ESP Fit Center 764 is at 1.880642 -3.289554 -3.277454 ESP Fit Center 765 is at 2.271440 -3.484148 -3.277454 ESP Fit Center 766 is at 2.706144 -3.524429 -3.277454 ESP Fit Center 767 is at 3.126045 -3.404957 -3.277454 ESP Fit Center 768 is at 3.474433 -3.141867 -3.277454 ESP Fit Center 769 is at 3.704256 -2.770691 -3.277454 ESP Fit Center 770 is at 3.436535 -2.341557 -3.544438 ESP Fit Center 771 is at 3.323997 -1.921557 -3.544438 ESP Fit Center 772 is at 3.016535 -1.614096 -3.544438 ESP Fit Center 773 is at 2.596535 -1.501557 -3.544438 ESP Fit Center 774 is at 2.176535 -1.614096 -3.544438 ESP Fit Center 775 is at 1.869074 -1.921557 -3.544438 ESP Fit Center 776 is at 1.756535 -2.341557 -3.544438 ESP Fit Center 777 is at 1.869074 -2.761557 -3.544438 ESP Fit Center 778 is at 2.176535 -3.069019 -3.544438 ESP Fit Center 779 is at 2.596535 -3.181557 -3.544438 ESP Fit Center 780 is at 3.016535 -3.069019 -3.544438 ESP Fit Center 781 is at 3.323997 -2.761557 -3.544438 ESP Fit Center 782 is at 3.031351 -2.341557 -3.712270 ESP Fit Center 783 is at 2.813943 -1.964996 -3.712270 ESP Fit Center 784 is at 2.379127 -1.964996 -3.712270 ESP Fit Center 785 is at 2.161719 -2.341557 -3.712270 ESP Fit Center 786 is at 2.379127 -2.718119 -3.712270 ESP Fit Center 787 is at 2.813943 -2.718119 -3.712270 ESP Fit Center 788 is at 2.596535 -2.341557 -3.769515 ESP Fit Center 789 is at 5.269966 -2.286688 0.036852 ESP Fit Center 790 is at 5.189747 -1.857555 0.036852 ESP Fit Center 791 is at 4.959924 -1.486379 0.036852 ESP Fit Center 792 is at 4.959924 -3.086998 0.036852 ESP Fit Center 793 is at 5.189747 -2.715822 0.036852 ESP Fit Center 794 is at 5.536949 -2.286688 -0.311087 ESP Fit Center 795 is at 5.472311 -1.857842 -0.311087 ESP Fit Center 796 is at 5.284140 -1.467101 -0.311087 ESP Fit Center 797 is 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is at 5.472311 -2.715534 -1.991087 ESP Fit Center 835 is at 5.269966 -2.286688 -2.339027 ESP Fit Center 836 is at 5.189747 -1.857555 -2.339027 ESP Fit Center 837 is at 4.959924 -1.486379 -2.339027 ESP Fit Center 838 is at 4.611536 -1.223289 -2.339027 ESP Fit Center 839 is at 4.191636 -1.103816 -2.339027 ESP Fit Center 840 is at 4.959924 -3.086998 -2.339027 ESP Fit Center 841 is at 5.189747 -2.715822 -2.339027 ESP Fit Center 842 is at 4.922026 -2.286688 -2.606010 ESP Fit Center 843 is at 4.809488 -1.866688 -2.606010 ESP Fit Center 844 is at 4.502026 -1.559227 -2.606010 ESP Fit Center 845 is at 4.082026 -1.446688 -2.606010 ESP Fit Center 846 is at 4.809488 -2.706688 -2.606010 ESP Fit Center 847 is at 4.516842 -2.286688 -2.773843 ESP Fit Center 848 is at 4.299434 -1.910127 -2.773843 ESP Fit Center 849 is at 3.681290 -2.117837 3.025437 ESP Fit Center 850 is at 4.116106 -2.117837 2.968192 ESP Fit Center 851 is at 3.898698 -1.741275 2.968192 ESP Fit Center 852 is at 3.463882 -1.741275 2.968192 ESP Fit Center 853 is at 3.898698 -2.494399 2.968192 ESP Fit Center 854 is at 4.521290 -2.117837 2.800360 ESP Fit Center 855 is at 4.408752 -1.697837 2.800360 ESP Fit Center 856 is at 4.101290 -1.390375 2.800360 ESP Fit Center 857 is at 3.681290 -1.277837 2.800360 ESP Fit Center 858 is at 4.101290 -2.845298 2.800360 ESP Fit Center 859 is at 4.408752 -2.537837 2.800360 ESP Fit Center 860 is at 4.869230 -2.117837 2.533376 ESP Fit Center 861 is at 4.789011 -1.688704 2.533376 ESP Fit Center 862 is at 4.559188 -1.317527 2.533376 ESP Fit Center 863 is at 4.210800 -1.054437 2.533376 ESP Fit Center 864 is at 3.790899 -0.934965 2.533376 ESP Fit Center 865 is at 3.356195 -0.975246 2.533376 ESP Fit Center 866 is at 4.210800 -3.181237 2.533376 ESP Fit Center 867 is at 4.559188 -2.918146 2.533376 ESP Fit Center 868 is at 4.789011 -2.546970 2.533376 ESP Fit Center 869 is at 5.136213 -2.117837 2.185437 ESP Fit Center 870 is at 5.071575 -1.688991 2.185437 ESP Fit Center 871 is at 4.883404 -1.298250 2.185437 ESP Fit Center 872 is at 4.588420 -0.980332 2.185437 ESP Fit Center 873 is at 4.212833 -0.763488 2.185437 ESP Fit Center 874 is at 3.790017 -0.666982 2.185437 ESP Fit Center 875 is at 3.357539 -0.699392 2.185437 ESP Fit Center 876 is at 4.588420 -3.255341 2.185437 ESP Fit Center 877 is at 4.883404 -2.937424 2.185437 ESP Fit Center 878 is at 5.071575 -2.546683 2.185437 ESP Fit Center 879 is at 5.304046 -2.117837 1.780253 ESP Fit Center 880 is at 5.248752 -1.697837 1.780253 ESP Fit Center 881 is at 5.086638 -1.306459 1.780253 ESP Fit Center 882 is at 4.828752 -0.970375 1.780253 ESP Fit Center 883 is at 4.492668 -0.712489 1.780253 ESP Fit Center 884 is at 4.492668 -3.523184 1.780253 ESP Fit Center 885 is at 4.828752 -3.265298 1.780253 ESP Fit Center 886 is at 5.086638 -2.929215 1.780253 ESP Fit Center 887 is at 5.248752 -2.537837 1.780253 ESP Fit Center 888 is at 5.361290 -2.117837 1.345437 ESP Fit Center 889 is at 5.308510 -1.700038 1.345437 ESP Fit Center 890 is at 5.153485 -1.308491 1.345437 ESP Fit Center 891 is at 4.905958 -0.967798 1.345437 ESP Fit Center 892 is at 4.581479 -3.536308 1.345437 ESP Fit Center 893 is at 4.905958 -3.267876 1.345437 ESP Fit Center 894 is at 5.153485 -2.927183 1.345437 ESP Fit Center 895 is at 5.308510 -2.535636 1.345437 ESP Fit Center 896 is at 5.304046 -2.117837 0.910621 ESP Fit Center 897 is at 5.248752 -1.697837 0.910621 ESP Fit Center 898 is at 5.086638 -1.306459 0.910621 ESP Fit Center 899 is at 4.492668 -3.523184 0.910621 ESP Fit Center 900 is at 4.828752 -3.265298 0.910621 ESP Fit Center 901 is at 5.086638 -2.929215 0.910621 ESP Fit Center 902 is at 5.248752 -2.537837 0.910621 ESP Fit Center 903 is at 5.136213 -2.117837 0.505437 ESP Fit Center 904 is at 5.071575 -1.688991 0.505437 ESP Fit Center 905 is at 4.588420 -3.255341 0.505437 ESP Fit Center 906 is at 4.883404 -2.937424 0.505437 ESP Fit Center 907 is at 5.071575 -2.546683 0.505437 ESP Fit Center 908 is at -2.290825 0.686615 2.050673 ESP Fit Center 909 is at -1.881136 0.686615 2.010322 ESP Fit Center 910 is at -2.085981 1.041416 2.010322 ESP Fit Center 911 is at -2.495670 1.041416 2.010322 ESP Fit Center 912 is at -2.700515 0.686615 2.010322 ESP Fit Center 913 is at -2.495670 0.331813 2.010322 ESP Fit Center 914 is at -2.085981 0.331813 2.010322 ESP Fit Center 915 is at -1.889008 1.382583 1.890820 ESP Fit Center 916 is at -2.290825 1.490250 1.890820 ESP Fit Center 917 is at -2.692643 1.382583 1.890820 ESP Fit Center 918 is at -2.986794 1.088432 1.890820 ESP Fit Center 919 is at -3.094461 0.686615 1.890820 ESP Fit Center 920 is at -1.889008 -0.009354 1.890820 ESP Fit Center 921 is at -1.594857 0.284797 1.890820 ESP Fit Center 922 is at -1.770784 1.730999 1.696759 ESP Fit Center 923 is at -2.183176 1.848335 1.696759 ESP Fit Center 924 is at -2.610107 1.808774 1.696759 ESP Fit Center 925 is at -2.993918 1.617659 1.696759 ESP Fit Center 926 is at -3.282772 1.300802 1.696759 ESP Fit Center 927 is at -3.437658 0.900995 1.696759 ESP Fit Center 928 is at -2.079499 2.156425 1.435597 ESP Fit Center 929 is at -2.502152 2.156425 1.435597 ESP Fit Center 930 is at -2.907685 2.037349 1.435597 ESP Fit Center 931 is at -3.263244 1.808846 1.435597 ESP Fit Center 932 is at -3.540023 1.489425 1.435597 ESP Fit Center 933 is at -3.715600 1.104966 1.435597 ESP Fit Center 934 is at -2.501293 2.419970 1.117370 ESP Fit Center 935 is at -2.909996 2.319234 1.117370 ESP Fit Center 936 is at -3.282715 2.123615 1.117370 ESP Fit Center 937 is at -3.597790 1.844484 1.117370 ESP Fit Center 938 is at -3.008948 2.488966 0.754308 ESP Fit Center 939 is at -3.379611 2.292453 0.754308 ESP Fit Center 940 is at -3.197883 2.535777 0.360362 ESP Fit Center 941 is at -3.094461 2.626762 -0.049327 ESP Fit Center 942 is at -3.457523 2.432701 -0.049327 ESP Fit Center 943 is at -3.197883 2.535777 -0.459017 ESP Fit Center 944 is at -3.008948 2.488966 -0.852962 ESP Fit Center 945 is at -3.379611 2.292453 -0.852962 ESP Fit Center 946 is at -2.501293 2.419970 -1.216025 ESP Fit Center 947 is at -2.909996 2.319234 -1.216025 ESP Fit Center 948 is at -3.282715 2.123615 -1.216025 ESP Fit Center 949 is at -2.079499 2.156425 -1.534251 ESP Fit Center 950 is at -2.502152 2.156425 -1.534251 ESP Fit Center 951 is at -2.907685 2.037349 -1.534251 ESP Fit Center 952 is at -3.263244 1.808846 -1.534251 ESP Fit Center 953 is at -3.540023 1.489425 -1.534251 ESP Fit Center 954 is at -1.770784 1.730999 -1.795413 ESP Fit Center 955 is at -2.183176 1.848335 -1.795413 ESP Fit Center 956 is at -2.610107 1.808774 -1.795413 ESP Fit Center 957 is at -2.993918 1.617659 -1.795413 ESP Fit Center 958 is at -3.282772 1.300802 -1.795413 ESP Fit Center 959 is at -3.437658 0.900995 -1.795413 ESP Fit Center 960 is at -3.437658 0.472235 -1.795413 ESP Fit Center 961 is at -1.889008 1.382583 -1.989474 ESP Fit Center 962 is at -2.290825 1.490250 -1.989474 ESP Fit Center 963 is at -2.692643 1.382583 -1.989474 ESP Fit Center 964 is at -2.986794 1.088432 -1.989474 ESP Fit Center 965 is at -3.094461 0.686615 -1.989474 ESP Fit Center 966 is at -2.986794 0.284797 -1.989474 ESP Fit Center 967 is at -2.290825 -0.117020 -1.989474 ESP Fit Center 968 is at -1.889008 -0.009354 -1.989474 ESP Fit Center 969 is at -1.594857 0.284797 -1.989474 ESP Fit Center 970 is at -1.881136 0.686615 -2.108976 ESP Fit Center 971 is at -2.085981 1.041416 -2.108976 ESP Fit Center 972 is at -2.495670 1.041416 -2.108976 ESP Fit Center 973 is at -2.700515 0.686615 -2.108976 ESP Fit Center 974 is at -2.495670 0.331813 -2.108976 ESP Fit Center 975 is at -2.085981 0.331813 -2.108976 ESP Fit Center 976 is at -2.290825 0.686615 -2.149327 ESP Fit Center 977 is at 4.299117 2.087817 1.689131 ESP Fit Center 978 is at 4.081709 2.464379 1.689131 ESP Fit Center 979 is at 4.704301 2.087817 1.521298 ESP Fit Center 980 is at 4.591762 2.507817 1.521298 ESP Fit Center 981 is at 4.284301 2.815279 1.521298 ESP Fit Center 982 is at 3.864301 2.927817 1.521298 ESP Fit Center 983 is at 3.444301 2.815279 1.521298 ESP Fit Center 984 is at 4.591762 1.667817 1.521298 ESP Fit Center 985 is at 5.052240 2.087817 1.254315 ESP Fit Center 986 is at 4.972021 2.516950 1.254315 ESP Fit Center 987 is at 4.742199 2.888127 1.254315 ESP Fit Center 988 is at 4.393811 3.151217 1.254315 ESP Fit Center 989 is at 3.973910 3.270689 1.254315 ESP Fit Center 990 is at 3.539206 3.230408 1.254315 ESP Fit Center 991 is at 4.972021 1.658684 1.254315 ESP Fit Center 992 is at 5.319223 2.087817 0.906376 ESP Fit Center 993 is at 5.254585 2.516663 0.906376 ESP Fit Center 994 is at 5.066414 2.907404 0.906376 ESP Fit Center 995 is at 4.771430 3.225322 0.906376 ESP Fit Center 996 is at 4.395844 3.442167 0.906376 ESP Fit Center 997 is at 3.973027 3.538672 0.906376 ESP Fit Center 998 is at 3.540550 3.506262 0.906376 ESP Fit Center 999 is at 3.136839 3.347817 0.906376 ESP Fit Center 1000 is at 5.066414 1.268230 0.906376 ESP Fit Center 1001 is at 5.254585 1.658971 0.906376 ESP Fit Center 1002 is at 5.487056 2.087817 0.501192 ESP Fit Center 1003 is at 5.431762 2.507817 0.501192 ESP Fit Center 1004 is at 5.269648 2.899195 0.501192 ESP Fit Center 1005 is at 5.011762 3.235279 0.501192 ESP Fit Center 1006 is at 4.675678 3.493165 0.501192 ESP Fit Center 1007 is at 4.284301 3.655279 0.501192 ESP Fit Center 1008 is at 3.864301 3.710573 0.501192 ESP Fit Center 1009 is at 3.444301 3.655279 0.501192 ESP Fit Center 1010 is at 3.052923 3.493165 0.501192 ESP Fit Center 1011 is at 5.269648 1.276440 0.501192 ESP Fit Center 1012 is at 5.431762 1.667817 0.501192 ESP Fit Center 1013 is at 5.544301 2.087817 0.066376 ESP Fit Center 1014 is at 5.491520 2.505616 0.066376 ESP Fit Center 1015 is at 5.336496 2.897163 0.066376 ESP Fit Center 1016 is at 5.088968 3.237856 0.066376 ESP Fit Center 1017 is at 4.764490 3.506288 0.066376 ESP Fit Center 1018 is at 4.383449 3.685592 0.066376 ESP Fit Center 1019 is at 3.969789 3.764502 0.066376 ESP Fit Center 1020 is at 3.549500 3.738060 0.066376 ESP Fit Center 1021 is at 3.148992 3.607927 0.066376 ESP Fit Center 1022 is at 5.336496 1.278471 0.066376 ESP Fit Center 1023 is at 5.491520 1.670018 0.066376 ESP Fit Center 1024 is at 5.487056 2.087817 -0.368440 ESP Fit Center 1025 is at 5.431762 2.507817 -0.368440 ESP Fit Center 1026 is at 5.269648 2.899195 -0.368440 ESP Fit Center 1027 is at 5.011762 3.235279 -0.368440 ESP Fit Center 1028 is at 4.675678 3.493165 -0.368440 ESP Fit Center 1029 is at 4.284301 3.655279 -0.368440 ESP Fit Center 1030 is at 3.864301 3.710573 -0.368440 ESP Fit Center 1031 is at 3.444301 3.655279 -0.368440 ESP Fit Center 1032 is at 3.052923 3.493165 -0.368440 ESP Fit Center 1033 is at 5.269648 1.276440 -0.368440 ESP Fit Center 1034 is at 5.431762 1.667817 -0.368440 ESP Fit Center 1035 is at 5.319223 2.087817 -0.773624 ESP Fit Center 1036 is at 5.254585 2.516663 -0.773624 ESP Fit Center 1037 is at 5.066414 2.907404 -0.773624 ESP Fit Center 1038 is at 4.771430 3.225322 -0.773624 ESP Fit Center 1039 is at 4.395844 3.442167 -0.773624 ESP Fit Center 1040 is at 3.973027 3.538672 -0.773624 ESP Fit Center 1041 is at 3.540550 3.506262 -0.773624 ESP Fit Center 1042 is at 3.136839 3.347817 -0.773624 ESP Fit Center 1043 is at 5.066414 1.268230 -0.773624 ESP Fit Center 1044 is at 5.254585 1.658971 -0.773624 ESP Fit Center 1045 is at 5.052240 2.087817 -1.121564 ESP Fit Center 1046 is at 4.972021 2.516950 -1.121564 ESP Fit Center 1047 is at 4.742199 2.888127 -1.121564 ESP Fit Center 1048 is at 4.393811 3.151217 -1.121564 ESP Fit Center 1049 is at 3.973910 3.270689 -1.121564 ESP Fit Center 1050 is at 3.539206 3.230408 -1.121564 ESP Fit Center 1051 is at 4.972021 1.658684 -1.121564 ESP Fit Center 1052 is at 4.704301 2.087817 -1.388547 ESP Fit Center 1053 is at 4.591762 2.507817 -1.388547 ESP Fit Center 1054 is at 4.284301 2.815279 -1.388547 ESP Fit Center 1055 is at 3.864301 2.927817 -1.388547 ESP Fit Center 1056 is at 4.299117 2.087817 -1.556380 ESP Fit Center 1057 is at 4.081709 2.464379 -1.556380 ESP Fit Center 1058 is at -1.475070 3.188625 1.619562 ESP Fit Center 1059 is at -1.692478 2.812063 1.619562 ESP Fit Center 1060 is at -1.257662 3.652063 1.451729 ESP Fit Center 1061 is at -1.677662 3.539524 1.451729 ESP Fit Center 1062 is at -1.985124 3.232063 1.451729 ESP Fit Center 1063 is at -2.097662 2.812063 1.451729 ESP Fit Center 1064 is at -0.728152 3.875463 1.184746 ESP Fit Center 1065 is at -1.148053 3.994935 1.184746 ESP Fit Center 1066 is at -1.582757 3.954654 1.184746 ESP Fit Center 1067 is at -1.973556 3.760059 1.184746 ESP Fit Center 1068 is at -2.267669 3.437433 1.184746 ESP Fit Center 1069 is at -2.425375 3.030346 1.184746 ESP Fit Center 1070 is at -2.425375 2.593780 1.184746 ESP Fit Center 1071 is at -1.148936 4.262917 0.836806 ESP Fit Center 1072 is at -1.581413 4.230508 0.836806 ESP Fit Center 1073 is at -1.985124 4.072063 0.836806 ESP Fit Center 1074 is at -2.324196 3.801662 0.836806 ESP Fit Center 1075 is at -2.568502 3.443330 0.836806 ESP Fit Center 1076 is at -2.696335 3.028908 0.836806 ESP Fit Center 1077 is at -2.696335 2.595218 0.836806 ESP Fit Center 1078 is at -0.837662 4.379524 0.431622 ESP Fit Center 1079 is at -1.257662 4.434818 0.431622 ESP Fit Center 1080 is at -1.677662 4.379524 0.431622 ESP Fit Center 1081 is at -2.069040 4.217410 0.431622 ESP Fit Center 1082 is at -2.405124 3.959524 0.431622 ESP Fit Center 1083 is at -2.663010 3.623441 0.431622 ESP Fit Center 1084 is at -2.825124 3.232063 0.431622 ESP Fit Center 1085 is at -2.880418 2.812063 0.431622 ESP Fit Center 1086 is at -1.152174 4.488748 -0.003194 ESP Fit Center 1087 is at -1.572463 4.462306 -0.003194 ESP Fit Center 1088 is at -1.972972 4.332172 -0.003194 ESP Fit Center 1089 is at -2.328535 4.106525 -0.003194 ESP Fit Center 1090 is at -2.616811 3.799542 -0.003194 ESP Fit Center 1091 is at -2.819687 3.430512 -0.003194 ESP Fit Center 1092 is at -2.924415 3.022623 -0.003194 ESP Fit Center 1093 is at -0.837662 4.379524 -0.438010 ESP Fit Center 1094 is at -1.257662 4.434818 -0.438010 ESP Fit Center 1095 is at -1.677662 4.379524 -0.438010 ESP Fit Center 1096 is at -2.069040 4.217410 -0.438010 ESP Fit Center 1097 is at -2.405124 3.959524 -0.438010 ESP Fit Center 1098 is at -2.663010 3.623441 -0.438010 ESP Fit Center 1099 is at -2.825124 3.232063 -0.438010 ESP Fit Center 1100 is at -2.880418 2.812063 -0.438010 ESP Fit Center 1101 is at -0.726119 4.166412 -0.843194 ESP Fit Center 1102 is at -1.148936 4.262917 -0.843194 ESP Fit Center 1103 is at -1.581413 4.230508 -0.843194 ESP Fit Center 1104 is at -1.985124 4.072063 -0.843194 ESP Fit Center 1105 is at -2.324196 3.801662 -0.843194 ESP Fit Center 1106 is at -2.568502 3.443330 -0.843194 ESP Fit Center 1107 is at -2.696335 3.028908 -0.843194 ESP Fit Center 1108 is at -2.696335 2.595218 -0.843194 ESP Fit Center 1109 is at -0.728152 3.875463 -1.191133 ESP Fit Center 1110 is at -1.148053 3.994935 -1.191133 ESP Fit Center 1111 is at -1.582757 3.954654 -1.191133 ESP Fit Center 1112 is at -1.973556 3.760059 -1.191133 ESP Fit Center 1113 is at -2.267669 3.437433 -1.191133 ESP Fit Center 1114 is at -2.425375 3.030346 -1.191133 ESP Fit Center 1115 is at -2.425375 2.593780 -1.191133 ESP Fit Center 1116 is at -1.257662 3.652063 -1.458116 ESP Fit Center 1117 is at -1.677662 3.539524 -1.458116 ESP Fit Center 1118 is at -1.985124 3.232063 -1.458116 ESP Fit Center 1119 is at -2.097662 2.812063 -1.458116 ESP Fit Center 1120 is at -1.475070 3.188625 -1.625949 ESP Fit Center 1121 is at -1.692478 2.812063 -1.625949 ESP Fit Center 1122 is at 1.001524 3.774864 1.996350 ESP Fit Center 1123 is at 1.409031 3.774864 1.953520 ESP Fit Center 1124 is at 1.205278 4.127776 1.953520 ESP Fit Center 1125 is at 0.797771 4.127776 1.953520 ESP Fit Center 1126 is at 0.594017 3.774864 1.953520 ESP Fit Center 1127 is at 0.797771 3.421953 1.953520 ESP Fit Center 1128 is at 1.205278 3.421953 1.953520 ESP Fit Center 1129 is at 1.798728 3.774864 1.826899 ESP Fit Center 1130 is at 1.691923 4.173466 1.826899 ESP Fit Center 1131 is at 1.400126 4.465263 1.826899 ESP Fit Center 1132 is at 1.001524 4.572068 1.826899 ESP Fit Center 1133 is at 0.602922 4.465263 1.826899 ESP Fit Center 1134 is at 0.311126 4.173466 1.826899 ESP Fit Center 1135 is at 0.204321 3.774864 1.826899 ESP Fit Center 1136 is at 1.691923 3.376262 1.826899 ESP Fit Center 1137 is at 2.153583 3.774864 1.622024 ESP Fit Center 1138 is at 2.075787 4.191036 1.622024 ESP Fit Center 1139 is at 1.852906 4.551001 1.622024 ESP Fit Center 1140 is at 1.515041 4.806145 1.622024 ESP Fit Center 1141 is at 1.107823 4.922009 1.622024 ESP Fit Center 1142 is at 0.686248 4.882944 1.622024 ESP Fit Center 1143 is at 0.307254 4.694227 1.622024 ESP Fit Center 1144 is at 0.022024 4.381345 1.622024 ESP Fit Center 1145 is at -0.130919 3.986555 1.622024 ESP Fit Center 1146 is at 2.075787 3.358693 1.622024 ESP Fit Center 1147 is at 2.458088 3.774864 1.347846 ESP Fit Center 1148 is at 2.399087 4.185226 1.347846 ESP Fit Center 1149 is at 2.226864 4.562342 1.347846 ESP Fit Center 1150 is at 1.955371 4.875662 1.347846 ESP Fit Center 1151 is at 1.606603 5.099801 1.347846 ESP Fit Center 1152 is at 1.208815 5.216602 1.347846 ESP Fit Center 1153 is at 0.794234 5.216602 1.347846 ESP Fit Center 1154 is at 0.396446 5.099801 1.347846 ESP Fit Center 1155 is at 0.047678 4.875662 1.347846 ESP Fit Center 1156 is at -0.223815 4.562342 1.347846 ESP Fit Center 1157 is at -0.396038 4.185226 1.347846 ESP Fit Center 1158 is at -0.455040 3.774864 1.347846 ESP Fit Center 1159 is at 2.399087 3.364503 1.347846 ESP Fit Center 1160 is at 2.698934 3.774864 1.016350 ESP Fit Center 1161 is at 2.645607 4.196993 1.016350 ESP Fit Center 1162 is at 2.488976 4.592598 1.016350 ESP Fit Center 1163 is at 2.238883 4.936821 1.016350 ESP Fit Center 1164 is at 1.911042 5.208035 1.016350 ESP Fit Center 1165 is at 1.526053 5.389197 1.016350 ESP Fit Center 1166 is at 1.108106 5.468925 1.016350 ESP Fit Center 1167 is at 0.683461 5.442208 1.016350 ESP Fit Center 1168 is at 0.278802 5.310727 1.016350 ESP Fit Center 1169 is at -0.080445 5.082741 1.016350 ESP Fit Center 1170 is at -0.371709 4.772577 1.016350 ESP Fit Center 1171 is at -0.576687 4.399723 1.016350 ESP Fit Center 1172 is at 2.645607 3.352736 1.016350 ESP Fit Center 1173 is at 2.865595 3.774864 0.642024 ESP Fit Center 1174 is at 2.818859 4.189659 0.642024 ESP Fit Center 1175 is at 2.680994 4.583654 0.642024 ESP Fit Center 1176 is at 2.458914 4.937093 0.642024 ESP Fit Center 1177 is at 2.163753 5.232253 0.642024 ESP Fit Center 1178 is at 1.810314 5.454334 0.642024 ESP Fit Center 1179 is at 1.416319 5.592199 0.642024 ESP Fit Center 1180 is at 1.001524 5.638935 0.642024 ESP Fit Center 1181 is at 0.586730 5.592199 0.642024 ESP Fit Center 1182 is at 0.192734 5.454334 0.642024 ESP Fit Center 1183 is at -0.160705 5.232253 0.642024 ESP Fit Center 1184 is at -0.455865 4.937093 0.642024 ESP Fit Center 1185 is at -0.677945 4.583654 0.642024 ESP Fit Center 1186 is at 2.818859 3.360070 0.642024 ESP Fit Center 1187 is at 2.950787 3.774864 0.241226 ESP Fit Center 1188 is at 2.905215 4.193898 0.241226 ESP Fit Center 1189 is at 2.770627 4.593339 0.241226 ESP Fit Center 1190 is at 2.553319 4.954508 0.241226 ESP Fit Center 1191 is at 2.263450 5.260519 0.241226 ESP Fit Center 1192 is at 1.914576 5.497062 0.241226 ESP Fit Center 1193 is at 1.523007 5.653077 0.241226 ESP Fit Center 1194 is at 1.107055 5.721268 0.241226 ESP Fit Center 1195 is at 0.686169 5.698449 0.241226 ESP Fit Center 1196 is at 0.280028 5.585684 0.241226 ESP Fit Center 1197 is at -0.092377 5.388248 0.241226 ESP Fit Center 1198 is at -0.413632 5.115371 0.241226 ESP Fit Center 1199 is at -0.668716 4.779814 0.241226 ESP Fit Center 1200 is at 2.950787 3.774864 -0.168526 ESP Fit Center 1201 is at 2.905215 4.193898 -0.168526 ESP Fit Center 1202 is at 2.770627 4.593339 -0.168526 ESP Fit Center 1203 is at 2.553319 4.954508 -0.168526 ESP Fit Center 1204 is at 2.263450 5.260519 -0.168526 ESP Fit Center 1205 is at 1.914576 5.497062 -0.168526 ESP Fit Center 1206 is at 1.523007 5.653077 -0.168526 ESP Fit Center 1207 is at 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ESP Fit Center 1552 is at -4.919809 2.607222 0.582066 ESP Fit Center 1553 is at -5.323520 2.448778 0.582066 ESP Fit Center 1554 is at -5.662592 2.178377 0.582066 ESP Fit Center 1555 is at -3.784681 2.594125 0.176882 ESP Fit Center 1556 is at -4.176058 2.756239 0.176882 ESP Fit Center 1557 is at -4.596058 2.811533 0.176882 ESP Fit Center 1558 is at -5.016058 2.756239 0.176882 ESP Fit Center 1559 is at -5.407436 2.594125 0.176882 ESP Fit Center 1560 is at -5.743520 2.336239 0.176882 ESP Fit Center 1561 is at -3.695869 2.607249 -0.257934 ESP Fit Center 1562 is at -4.076910 2.786553 -0.257934 ESP Fit Center 1563 is at -4.490570 2.865463 -0.257934 ESP Fit Center 1564 is at -4.910859 2.839020 -0.257934 ESP Fit Center 1565 is at -5.311368 2.708887 -0.257934 ESP Fit Center 1566 is at -5.666931 2.483240 -0.257934 ESP Fit Center 1567 is at -5.955207 2.176257 -0.257934 ESP Fit Center 1568 is at -3.448597 2.336239 -0.692750 ESP Fit Center 1569 is at -3.784681 2.594125 -0.692750 ESP Fit Center 1570 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Fit Center 1625 is at -6.842285 0.038527 1.969359 ESP Fit Center 1626 is at -6.684579 -0.368559 1.969359 ESP Fit Center 1627 is at -6.390466 -0.691186 1.969359 ESP Fit Center 1628 is at -5.999667 -0.885780 1.969359 ESP Fit Center 1629 is at -5.564963 -0.926062 1.969359 ESP Fit Center 1630 is at -5.145062 -0.806589 1.969359 ESP Fit Center 1631 is at -4.796674 -0.543499 1.969359 ESP Fit Center 1632 is at -4.566852 -0.172323 1.969359 ESP Fit Center 1633 is at -4.767443 1.394315 1.621420 ESP Fit Center 1634 is at -5.143029 1.611160 1.621420 ESP Fit Center 1635 is at -5.565846 1.707665 1.621420 ESP Fit Center 1636 is at -5.998323 1.675255 1.621420 ESP Fit Center 1637 is at -6.402033 1.516810 1.621420 ESP Fit Center 1638 is at -6.741106 1.246409 1.621420 ESP Fit Center 1639 is at -6.985412 0.888078 1.621420 ESP Fit Center 1640 is at -7.113245 0.473655 1.621420 ESP Fit Center 1641 is at -7.113245 0.039965 1.621420 ESP Fit Center 1642 is at -6.985412 -0.374457 1.621420 ESP Fit Center 1643 is 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ESP Fit Center 1680 is at -5.922788 -3.842560 -0.300256 ESP Fit Center 1681 is at -5.531411 -4.004674 -0.300256 ESP Fit Center 1682 is at -6.673435 -1.818763 -0.735072 ESP Fit Center 1683 is at -6.778163 -2.226653 -0.735072 ESP Fit Center 1684 is at -6.778163 -2.647772 -0.735072 ESP Fit Center 1685 is at -6.673435 -3.055662 -0.735072 ESP Fit Center 1686 is at -6.470559 -3.424692 -0.735072 ESP Fit Center 1687 is at -6.182283 -3.731675 -0.735072 ESP Fit Center 1688 is at -5.826720 -3.957322 -0.735072 ESP Fit Center 1689 is at -5.426211 -4.087455 -0.735072 ESP Fit Center 1690 is at -5.005922 -4.113897 -0.735072 ESP Fit Center 1691 is at -6.516758 -1.625835 -1.169888 ESP Fit Center 1692 is at -6.678872 -2.017212 -1.169888 ESP Fit Center 1693 is at -6.734166 -2.437212 -1.169888 ESP Fit Center 1694 is at -6.678872 -2.857212 -1.169888 ESP Fit Center 1695 is at -6.516758 -3.248590 -1.169888 ESP Fit Center 1696 is at -6.258872 -3.584674 -1.169888 ESP Fit Center 1697 is at -5.922788 -3.842560 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ESP Fit Center 1824 is at -4.101695 -3.565796 1.662375 ESP Fit Center 1825 is at -3.681695 -3.678335 1.662375 ESP Fit Center 1826 is at -3.261695 -3.565796 1.662375 ESP Fit Center 1827 is at -2.954234 -3.258335 1.662375 ESP Fit Center 1828 is at -2.493756 -2.838335 1.395392 ESP Fit Center 1829 is at -2.573975 -2.409201 1.395392 ESP Fit Center 1830 is at -4.006790 -3.980925 1.395392 ESP Fit Center 1831 is at -3.572086 -4.021206 1.395392 ESP Fit Center 1832 is at -3.152185 -3.901734 1.395392 ESP Fit Center 1833 is at -2.803797 -3.638644 1.395392 ESP Fit Center 1834 is at -2.573975 -3.267468 1.395392 ESP Fit Center 1835 is at -2.226772 -2.838335 1.047452 ESP Fit Center 1836 is at -4.409156 -4.098335 1.047452 ESP Fit Center 1837 is at -4.005446 -4.256779 1.047452 ESP Fit Center 1838 is at -3.572969 -4.289189 1.047452 ESP Fit Center 1839 is at -3.150152 -4.192684 1.047452 ESP Fit Center 1840 is at -2.774566 -3.975839 1.047452 ESP Fit Center 1841 is at -2.479581 -3.657922 1.047452 ESP Fit Center 1842 is at -2.291410 -3.267181 1.047452 ESP Fit Center 1843 is at -4.493073 -4.243682 0.642268 ESP Fit Center 1844 is at -4.101695 -4.405796 0.642268 ESP Fit Center 1845 is at -3.681695 -4.461090 0.642268 ESP Fit Center 1846 is at -3.261695 -4.405796 0.642268 ESP Fit Center 1847 is at -2.870317 -4.243682 0.642268 ESP Fit Center 1848 is at -2.534234 -3.985796 0.642268 ESP Fit Center 1849 is at -2.276348 -3.649712 0.642268 ESP Fit Center 1850 is at -2.114234 -3.258335 0.642268 ESP Fit Center 1851 is at -4.397004 -4.358444 0.207452 ESP Fit Center 1852 is at -3.996496 -4.488577 0.207452 ESP Fit Center 1853 is at -3.576207 -4.515019 0.207452 ESP Fit Center 1854 is at -3.162546 -4.436109 0.207452 ESP Fit Center 1855 is at -2.781506 -4.256805 0.207452 ESP Fit Center 1856 is at -2.457028 -3.988374 0.207452 ESP Fit Center 1857 is at -2.209500 -3.647681 0.207452 ESP Fit Center 1858 is at -2.054475 -3.256134 0.207452 ESP Fit Center 1859 is at -4.493073 -4.243682 -0.227363 ESP Fit Center 1860 is at -4.101695 -4.405796 -0.227363 ESP Fit Center 1861 is at -3.681695 -4.461090 -0.227363 ESP Fit Center 1862 is at -3.261695 -4.405796 -0.227363 ESP Fit Center 1863 is at -2.870317 -4.243682 -0.227363 ESP Fit Center 1864 is at -2.534234 -3.985796 -0.227363 ESP Fit Center 1865 is at -2.276348 -3.649712 -0.227363 ESP Fit Center 1866 is at -2.114234 -3.258335 -0.227363 ESP Fit Center 1867 is at -4.005446 -4.256779 -0.632548 ESP Fit Center 1868 is at -3.572969 -4.289189 -0.632548 ESP Fit Center 1869 is at -3.150152 -4.192684 -0.632548 ESP Fit Center 1870 is at -2.774566 -3.975839 -0.632548 ESP Fit Center 1871 is at -2.479581 -3.657922 -0.632548 ESP Fit Center 1872 is at -2.291410 -3.267181 -0.632548 ESP Fit Center 1873 is at -2.493756 -2.838335 -0.980487 ESP Fit Center 1874 is at -4.006790 -3.980925 -0.980487 ESP Fit Center 1875 is at -3.572086 -4.021206 -0.980487 ESP Fit Center 1876 is at -3.152185 -3.901734 -0.980487 ESP Fit Center 1877 is at -2.803797 -3.638644 -0.980487 ESP Fit Center 1878 is at -2.573975 -3.267468 -0.980487 ESP Fit Center 1879 is at -2.841695 -2.838335 -1.247470 ESP Fit Center 1880 is at -2.954234 -2.418335 -1.247470 ESP Fit Center 1881 is at -3.681695 -3.678335 -1.247470 ESP Fit Center 1882 is at -3.261695 -3.565796 -1.247470 ESP Fit Center 1883 is at -2.954234 -3.258335 -1.247470 ESP Fit Center 1884 is at -3.246879 -2.838335 -1.415303 ESP Fit Center 1885 is at -3.464287 -3.214896 -1.415303 ESP Fit Center 1886 is at 0.875491 -1.446069 1.865247 ESP Fit Center 1887 is at 1.764527 -4.364958 0.443496 ESP Fit Center 1888 is at 1.469616 -4.315941 0.026740 ESP Fit Center 1889 is at 4.465277 -3.819147 0.389218 ESP Fit Center 1890 is at 4.699849 -3.462498 0.389218 ESP Fit Center 1891 is at 4.762824 -3.824737 0.046528 ESP Fit Center 1892 is at 4.954147 -3.856665 -0.332624 ESP Fit Center 1893 is at 0.927425 -3.662879 -1.570228 ESP Fit Center 1894 is at 1.144757 -4.026631 -1.570228 ESP Fit Center 1895 is at 0.892991 -3.272759 -1.974321 ESP Fit Center 1896 is at 1.052342 -3.670799 -1.974321 ESP Fit Center 1897 is at 1.284144 -4.031489 -1.974321 ESP Fit Center 1898 is at 4.954147 -3.856665 -1.974321 ESP Fit Center 1899 is at 3.778760 -0.688297 -2.353472 ESP Fit Center 1900 is at 3.371636 -0.582885 -2.353472 ESP Fit Center 1901 is at 1.479850 -3.991230 -2.353472 ESP Fit Center 1902 is at 4.488890 -4.143832 -2.353472 ESP Fit Center 1903 is at 4.762824 -3.824737 -2.353472 ESP Fit Center 1904 is at 3.785095 -0.949232 -2.696163 ESP Fit Center 1905 is at 2.137646 -4.229571 -2.696163 ESP Fit Center 1906 is at 4.154780 -4.112087 -2.696163 ESP Fit Center 1907 is at 4.465277 -3.819147 -2.696163 ESP Fit Center 1908 is at 4.699849 -3.462498 -2.696163 ESP Fit Center 1909 is at 4.599590 -2.637378 -2.991979 ESP Fit Center 1910 is at 4.109868 -1.509924 -2.991979 ESP Fit Center 1911 is at 2.540284 -4.090995 -2.991979 ESP Fit Center 1912 is at 2.951623 -4.176472 -2.991979 ESP Fit Center 1913 is at 3.370769 -4.147801 -2.991979 ESP Fit Center 1914 is at 3.766637 -4.007110 -2.991979 ESP Fit Center 1915 is at 4.109868 -3.764832 -2.991979 ESP Fit Center 1916 is at 4.375004 -3.438935 -2.991979 ESP Fit Center 1917 is at 4.542383 -3.053591 -2.991979 ESP Fit Center 1918 is at 4.256900 -2.637378 -3.231933 ESP Fit Center 1919 is at 4.184531 -2.226954 -3.231933 ESP Fit Center 1920 is at 3.265277 -3.819147 -3.231933 ESP Fit Center 1921 is at 3.656900 -3.676608 -3.231933 ESP Fit Center 1922 is at 3.976153 -3.408723 -3.231933 ESP Fit Center 1923 is at 4.184531 -3.047802 -3.231933 ESP Fit Center 1924 is at 2.811825 -2.486156 3.482131 ESP Fit Center 1925 is at 3.223424 -2.486156 3.443991 ESP Fit Center 1926 is at 3.017624 -2.129701 3.443991 ESP Fit Center 1927 is at 2.606025 -2.129701 3.443991 ESP Fit Center 1928 is at 2.400226 -2.486156 3.443991 ESP Fit Center 1929 is at 2.606025 -2.842612 3.443991 ESP Fit Center 1930 is at 3.017624 -2.842612 3.443991 ESP Fit Center 1931 is at 3.621006 -2.486156 3.330869 ESP Fit Center 1932 is at 3.512596 -2.081566 3.330869 ESP Fit Center 1933 is at 3.216415 -1.785385 3.330869 ESP Fit Center 1934 is at 2.811825 -1.676975 3.330869 ESP Fit Center 1935 is at 2.407234 -1.785385 3.330869 ESP Fit Center 1936 is at 2.111053 -2.081566 3.330869 ESP Fit Center 1937 is at 2.002643 -2.486156 3.330869 ESP Fit Center 1938 is at 2.111053 -2.890747 3.330869 ESP Fit Center 1939 is at 2.407234 -3.186928 3.330869 ESP Fit Center 1940 is at 2.811825 -3.295338 3.330869 ESP Fit Center 1941 is at 3.216415 -3.186928 3.330869 ESP Fit Center 1942 is at 3.512596 -2.890747 3.330869 ESP Fit Center 1943 is at 3.337443 -1.430573 3.146617 ESP Fit Center 1944 is at 2.920628 -1.311979 3.146617 ESP Fit Center 1945 is at 2.489119 -1.351964 3.146617 ESP Fit Center 1946 is at 2.101193 -1.545128 3.146617 ESP Fit Center 1947 is at 1.809242 -1.865383 3.146617 ESP Fit Center 1948 is at 1.652695 -2.269478 3.146617 ESP Fit Center 1949 is at 1.652695 -2.702835 3.146617 ESP Fit Center 1950 is at 1.809242 -3.106929 3.146617 ESP Fit Center 1951 is at 2.101193 -3.427185 3.146617 ESP Fit Center 1952 is at 2.489119 -3.620349 3.146617 ESP Fit Center 1953 is at 2.920628 -3.660334 3.146617 ESP Fit Center 1954 is at 3.337443 -3.541740 3.146617 ESP Fit Center 1955 is at 3.683270 -3.280584 3.146617 ESP Fit Center 1956 is at 3.911403 -2.912136 3.146617 ESP Fit Center 1957 is at 3.026589 -0.992438 2.897511 ESP Fit Center 1958 is at 2.597060 -0.992438 2.897511 ESP Fit Center 1959 is at 2.184931 -1.113451 2.897511 ESP Fit Center 1960 is at 1.823589 -1.345671 2.897511 ESP Fit Center 1961 is at 1.542307 -1.670287 2.897511 ESP Fit Center 1962 is at 1.363875 -2.061000 2.897511 ESP Fit Center 1963 is at 1.302746 -2.486156 2.897511 ESP Fit Center 1964 is at 1.363875 -2.911313 2.897511 ESP Fit Center 1965 is at 1.542307 -3.302026 2.897511 ESP Fit Center 1966 is at 1.823589 -3.626642 2.897511 ESP Fit Center 1967 is at 2.184931 -3.858862 2.897511 ESP Fit Center 1968 is at 2.597060 -3.979874 2.897511 ESP Fit Center 1969 is at 3.026589 -3.979874 2.897511 ESP Fit Center 1970 is at 3.438718 -3.858862 2.897511 ESP Fit Center 1971 is at 3.800061 -3.626642 2.897511 ESP Fit Center 1972 is at 4.081342 -3.302026 2.897511 ESP Fit Center 1973 is at 3.122231 -0.725755 2.592033 ESP Fit Center 1974 is at 2.707887 -0.701622 2.592033 ESP Fit Center 1975 is at 2.299147 -0.773694 2.592033 ESP Fit Center 1976 is at 1.918045 -0.938085 2.592033 ESP Fit Center 1977 is at 1.585127 -1.185933 2.592033 ESP Fit Center 1978 is at 1.318341 -1.503877 2.592033 ESP Fit Center 1979 is at 1.132069 -1.874775 2.592033 ESP Fit Center 1980 is at 1.036353 -2.278634 2.592033 ESP Fit Center 1981 is at 1.036353 -2.693679 2.592033 ESP Fit Center 1982 is at 1.132069 -3.097538 2.592033 ESP Fit Center 1983 is at 1.318341 -3.468436 2.592033 ESP Fit Center 1984 is at 1.585127 -3.786379 2.592033 ESP Fit Center 1985 is at 1.918045 -4.034228 2.592033 ESP Fit Center 1986 is at 2.299147 -4.198619 2.592033 ESP Fit Center 1987 is at 2.707887 -4.270691 2.592033 ESP Fit Center 1988 is at 3.122231 -4.246558 2.592033 ESP Fit Center 1989 is at 3.519840 -4.127522 2.592033 ESP Fit Center 1990 is at 3.879281 -3.919999 2.592033 ESP Fit Center 1991 is at 4.181174 -3.635177 2.592033 ESP Fit Center 1992 is at 1.470107 -0.996028 2.240585 ESP Fit Center 1993 is at 1.189611 -1.307550 2.240585 ESP Fit Center 1994 is at 0.980015 -1.670582 2.240585 ESP Fit Center 1995 is at 0.850477 -2.069259 2.240585 ESP Fit Center 1996 is at 0.806659 -2.486156 2.240585 ESP Fit Center 1997 is at 0.850477 -2.903054 2.240585 ESP Fit Center 1998 is at 0.980015 -3.301731 2.240585 ESP Fit Center 1999 is at 1.189611 -3.664763 2.240585 ESP Fit Center 2000 is at 1.470107 -3.976285 2.240585 ESP Fit Center 2001 is at 1.809242 -4.222681 2.240585 ESP Fit Center 2002 is at 2.192194 -4.393182 2.240585 ESP Fit Center 2003 is at 2.602228 -4.480338 2.240585 ESP Fit Center 2004 is at 3.021422 -4.480338 2.240585 ESP Fit Center 2005 is at 3.431455 -4.393182 2.240585 ESP Fit Center 2006 is at 3.814408 -4.222681 2.240585 ESP Fit Center 2007 is at 4.153542 -3.976285 2.240585 ESP Fit Center 2008 is at 4.434038 -3.664763 2.240585 ESP Fit Center 2009 is at 0.698733 -2.065836 1.855136 ESP Fit Center 2010 is at 0.657335 -2.486156 1.855136 ESP Fit Center 2011 is at 0.698733 -2.906476 1.855136 ESP Fit Center 2012 is at 0.821336 -3.310644 1.855136 ESP Fit Center 2013 is at 1.020432 -3.683127 1.855136 ESP Fit Center 2014 is at 1.288371 -4.009611 1.855136 ESP Fit Center 2015 is at 1.614854 -4.277549 1.855136 ESP Fit Center 2016 is at 1.987337 -4.476645 1.855136 ESP Fit Center 2017 is at 2.391505 -4.599248 1.855136 ESP Fit Center 2018 is at 2.811825 -4.640646 1.855136 ESP Fit Center 2019 is at 3.232145 -4.599248 1.855136 ESP Fit Center 2020 is at 3.636312 -4.476645 1.855136 ESP Fit Center 2021 is at 4.008795 -4.277549 1.855136 ESP Fit Center 2022 is at 4.335279 -4.009611 1.855136 ESP Fit Center 2023 is at 1.058577 -3.864926 1.448812 ESP Fit Center 2024 is at 1.351194 -4.171814 1.448812 ESP Fit Center 2025 is at 1.696602 -4.417778 1.448812 ESP Fit Center 2026 is at 2.082318 -4.593928 1.448812 ESP Fit Center 2027 is at 2.494399 -4.693898 1.448812 ESP Fit Center 2028 is at 2.917953 -4.714075 1.448812 ESP Fit Center 2029 is at 3.337672 -4.653728 1.448812 ESP Fit Center 2030 is at 3.738385 -4.515040 1.448812 ESP Fit Center 2031 is at 4.105609 -4.303023 1.448812 ESP Fit Center 2032 is at 4.426073 -4.025339 1.448812 ESP Fit Center 2033 is at 1.351194 -4.171814 1.035450 ESP Fit Center 2034 is at 1.696602 -4.417778 1.035450 ESP Fit Center 2035 is at 2.082318 -4.593928 1.035450 ESP Fit Center 2036 is at 2.494399 -4.693898 1.035450 ESP Fit Center 2037 is at 2.917953 -4.714075 1.035450 ESP Fit Center 2038 is at 3.337672 -4.653728 1.035450 ESP Fit Center 2039 is at 3.738385 -4.515040 1.035450 ESP Fit Center 2040 is at 4.105609 -4.303023 1.035450 ESP Fit Center 2041 is at 4.426073 -4.025339 1.035450 ESP Fit Center 2042 is at 1.987337 -4.476645 0.629126 ESP Fit Center 2043 is at 2.391505 -4.599248 0.629126 ESP Fit Center 2044 is at 2.811825 -4.640646 0.629126 ESP Fit Center 2045 is at 3.232145 -4.599248 0.629126 ESP Fit Center 2046 is at 3.636312 -4.476645 0.629126 ESP Fit Center 2047 is at 4.008795 -4.277549 0.629126 ESP Fit Center 2048 is at 4.335279 -4.009611 0.629126 ESP Fit Center 2049 is at 4.603217 -3.683127 0.629126 ESP Fit Center 2050 is at 0.781868 2.597681 2.413554 ESP Fit Center 2051 is at 1.198623 2.597681 2.377093 ESP Fit Center 2052 is at 0.990246 2.958602 2.377093 ESP Fit Center 2053 is at 0.573490 2.958602 2.377093 ESP Fit Center 2054 is at 0.365112 2.597681 2.377093 ESP Fit Center 2055 is at 0.573490 2.236760 2.377093 ESP Fit Center 2056 is at 0.990246 2.236760 2.377093 ESP Fit Center 2057 is at 1.602716 2.597681 2.268816 ESP Fit Center 2058 is at 1.492743 3.008105 2.268816 ESP Fit Center 2059 is at 1.192292 3.308556 2.268816 ESP Fit Center 2060 is at 0.781868 3.418529 2.268816 ESP Fit Center 2061 is at 0.371444 3.308556 2.268816 ESP Fit Center 2062 is at 0.070992 3.008105 2.268816 ESP Fit Center 2063 is at 0.371444 1.886805 2.268816 ESP Fit Center 2064 is at 0.781868 1.776832 2.268816 ESP Fit Center 2065 is at 1.909499 3.008105 2.092015 ESP Fit Center 2066 is at -0.137386 3.369026 2.092015 ESP Fit Center 2067 is at 2.267351 3.013893 1.852061 ESP Fit Center 2068 is at 2.267351 3.013893 -1.824953 ESP Fit Center 2069 is at 1.909499 3.008105 -2.064907 ESP Fit Center 2070 is at 1.701121 3.369026 -2.064907 ESP Fit Center 2071 is at 0.181868 3.636911 -2.064907 ESP Fit Center 2072 is at -0.137386 3.369026 -2.064907 ESP Fit Center 2073 is at 1.602716 2.597681 -2.241708 ESP Fit Center 2074 is at 1.492743 3.008105 -2.241708 ESP Fit Center 2075 is at 1.192292 3.308556 -2.241708 ESP Fit Center 2076 is at 0.781868 3.418529 -2.241708 ESP Fit Center 2077 is at 0.371444 3.308556 -2.241708 ESP Fit Center 2078 is at 0.070992 3.008105 -2.241708 ESP Fit Center 2079 is at 0.371444 1.886805 -2.241708 ESP Fit Center 2080 is at 0.781868 1.776832 -2.241708 ESP Fit Center 2081 is at 1.198623 2.597681 -2.349984 ESP Fit Center 2082 is at 0.990246 2.958602 -2.349984 ESP Fit Center 2083 is at 0.573490 2.958602 -2.349984 ESP Fit Center 2084 is at 0.365112 2.597681 -2.349984 ESP Fit Center 2085 is at 0.573490 2.236760 -2.349984 ESP Fit Center 2086 is at 0.990246 2.236760 -2.349984 ESP Fit Center 2087 is at 0.781868 2.597681 -2.386446 ESP Fit Center 2088 is at 1.701806 1.496514 2.407933 ESP Fit Center 2089 is at 2.118562 1.496514 2.371471 ESP Fit Center 2090 is at 1.910184 1.857435 2.371471 ESP Fit Center 2091 is at 1.493429 1.857435 2.371471 ESP Fit Center 2092 is at 1.285051 1.496514 2.371471 ESP Fit Center 2093 is at 1.493429 1.135593 2.371471 ESP Fit Center 2094 is at 1.910184 1.135593 2.371471 ESP Fit Center 2095 is at 2.412682 1.906938 2.263195 ESP Fit Center 2096 is at 2.112231 2.207389 2.263195 ESP Fit Center 2097 is at 1.701806 2.317362 2.263195 ESP Fit Center 2098 is at 0.880958 1.496514 2.263195 ESP Fit Center 2099 is at 0.990931 1.086090 2.263195 ESP Fit Center 2100 is at 2.112231 0.785638 2.263195 ESP Fit Center 2101 is at 2.301806 2.535744 2.086394 ESP Fit Center 2102 is at 2.411544 2.866246 1.846439 ESP Fit Center 2103 is at 2.411544 2.866246 -1.830574 ESP Fit Center 2104 is at 2.301806 2.535744 -2.070528 ESP Fit Center 2105 is at 2.412682 1.906938 -2.247329 ESP Fit Center 2106 is at 2.112231 2.207389 -2.247329 ESP Fit Center 2107 is at 1.701806 2.317362 -2.247329 ESP Fit Center 2108 is at 0.880958 1.496514 -2.247329 ESP Fit Center 2109 is at 0.990931 1.086090 -2.247329 ESP Fit Center 2110 is at 2.112231 0.785638 -2.247329 ESP Fit Center 2111 is at 2.118562 1.496514 -2.355606 ESP Fit Center 2112 is at 1.910184 1.857435 -2.355606 ESP Fit Center 2113 is at 1.493429 1.857435 -2.355606 ESP Fit Center 2114 is at 1.285051 1.496514 -2.355606 ESP Fit Center 2115 is at 1.493429 1.135593 -2.355606 ESP Fit Center 2116 is at 1.910184 1.135593 -2.355606 ESP Fit Center 2117 is at 1.701806 1.496514 -2.392067 ESP Fit Center 2118 is at 3.107431 1.331303 2.432790 ESP Fit Center 2119 is at 3.524187 1.331303 2.396329 ESP Fit Center 2120 is at 3.315809 1.692224 2.396329 ESP Fit Center 2121 is at 2.899054 1.692224 2.396329 ESP Fit Center 2122 is at 2.690676 1.331303 2.396329 ESP Fit Center 2123 is at 2.899054 0.970382 2.396329 ESP Fit Center 2124 is at 3.315809 0.970382 2.396329 ESP Fit Center 2125 is at 3.928280 1.331303 2.288053 ESP Fit Center 2126 is at 3.818307 1.741727 2.288053 ESP Fit Center 2127 is at 3.517856 2.042179 2.288053 ESP Fit Center 2128 is at 3.107431 2.152152 2.288053 ESP Fit Center 2129 is at 2.697007 2.042179 2.288053 ESP Fit Center 2130 is at 2.396556 0.920879 2.288053 ESP Fit Center 2131 is at 2.697007 0.620428 2.288053 ESP Fit Center 2132 is at 3.818307 0.920879 2.288053 ESP Fit Center 2133 is at 4.307431 1.331303 2.111251 ESP Fit Center 2134 is at 4.235063 1.741727 2.111251 ESP Fit Center 2135 is at 4.026685 2.102648 2.111251 ESP Fit Center 2136 is at 3.707431 2.370534 2.111251 ESP Fit Center 2137 is at 3.315809 2.513073 2.111251 ESP Fit Center 2138 is at 2.899054 2.513073 2.111251 ESP Fit Center 2139 is at 2.507431 2.370534 2.111251 ESP Fit Center 2140 is at 4.235063 0.920879 2.111251 ESP Fit Center 2141 is at 4.650122 1.331303 1.871297 ESP Fit Center 2142 is at 4.592915 1.747516 1.871297 ESP Fit Center 2143 is at 3.421301 2.841727 1.871297 ESP Fit Center 2144 is at 3.002155 2.870397 1.871297 ESP Fit Center 2145 is at 2.590816 2.784920 1.871297 ESP Fit Center 2146 is at 4.945938 1.331303 1.575481 ESP Fit Center 2147 is at 3.000532 3.166699 1.575481 ESP Fit Center 2148 is at 2.580142 3.092573 1.575481 ESP Fit Center 2149 is at 3.002159 3.407097 1.232790 ESP Fit Center 2150 is at 5.185892 1.331303 -1.167210 ESP Fit Center 2151 is at 3.002159 3.407097 -1.167210 ESP Fit Center 2152 is at 4.945938 1.331303 -1.509900 ESP Fit Center 2153 is at 3.426685 3.141879 -1.509900 ESP Fit Center 2154 is at 3.000532 3.166699 -1.509900 ESP Fit Center 2155 is at 4.650122 1.331303 -1.805716 ESP Fit Center 2156 is at 4.592915 1.747516 -1.805716 ESP Fit Center 2157 is at 4.425536 2.132860 -1.805716 ESP Fit Center 2158 is at 4.160400 2.458757 -1.805716 ESP Fit Center 2159 is at 3.817169 2.701035 -1.805716 ESP Fit Center 2160 is at 3.421301 2.841727 -1.805716 ESP Fit Center 2161 is at 3.002155 2.870397 -1.805716 ESP Fit Center 2162 is at 4.307431 1.331303 -2.045671 ESP Fit Center 2163 is at 4.235063 1.741727 -2.045671 ESP Fit Center 2164 is at 4.026685 2.102648 -2.045671 ESP Fit Center 2165 is at 3.707431 2.370534 -2.045671 ESP Fit Center 2166 is at 3.315809 2.513073 -2.045671 ESP Fit Center 2167 is at 2.899054 2.513073 -2.045671 ESP Fit Center 2168 is at 3.928280 1.331303 -2.222472 ESP Fit Center 2169 is at 3.818307 1.741727 -2.222472 ESP Fit Center 2170 is at 3.517856 2.042179 -2.222472 ESP Fit Center 2171 is at 3.107431 2.152152 -2.222472 ESP Fit Center 2172 is at 2.697007 2.042179 -2.222472 ESP Fit Center 2173 is at 2.396556 0.920879 -2.222472 ESP Fit Center 2174 is at 2.697007 0.620428 -2.222472 ESP Fit Center 2175 is at 3.818307 0.920879 -2.222472 ESP Fit Center 2176 is at 3.524187 1.331303 -2.330748 ESP Fit Center 2177 is at 3.315809 1.692224 -2.330748 ESP Fit Center 2178 is at 2.899054 1.692224 -2.330748 ESP Fit Center 2179 is at 2.690676 1.331303 -2.330748 ESP Fit Center 2180 is at 2.899054 0.970382 -2.330748 ESP Fit Center 2181 is at 3.315809 0.970382 -2.330748 ESP Fit Center 2182 is at 3.107431 1.331303 -2.367210 ESP Fit Center 2183 is at 3.425603 0.079029 2.411695 ESP Fit Center 2184 is at 3.842359 0.079029 2.375234 ESP Fit Center 2185 is at 3.633981 0.439950 2.375234 ESP Fit Center 2186 is at 3.217225 0.439950 2.375234 ESP Fit Center 2187 is at 3.008848 0.079029 2.375234 ESP Fit Center 2188 is at 3.217225 -0.281892 2.375234 ESP Fit Center 2189 is at 3.633981 -0.281892 2.375234 ESP Fit Center 2190 is at 4.246452 0.079029 2.266958 ESP Fit Center 2191 is at 4.136479 0.489453 2.266958 ESP Fit Center 2192 is at 3.836027 0.789905 2.266958 ESP Fit Center 2193 is at 2.714728 0.489453 2.266958 ESP Fit Center 2194 is at 2.604755 0.079029 2.266958 ESP Fit Center 2195 is at 4.136479 -0.331395 2.266958 ESP Fit Center 2196 is at 4.625603 0.079029 2.090156 ESP Fit Center 2197 is at 4.553234 0.489453 2.090156 ESP Fit Center 2198 is at 4.344857 0.850374 2.090156 ESP Fit Center 2199 is at 4.553234 -0.331395 2.090156 ESP Fit Center 2200 is at 4.968293 0.079029 1.850202 ESP Fit Center 2201 is at 4.911086 0.495242 1.850202 ESP Fit Center 2202 is at 4.743708 0.880586 1.850202 ESP Fit Center 2203 is at 4.911086 -0.337184 1.850202 ESP Fit Center 2204 is at 5.264110 0.079029 1.554386 ESP Fit Center 2205 is at 5.214553 0.503018 1.554386 ESP Fit Center 2206 is at 5.068553 0.904149 1.554386 ESP Fit Center 2207 is at 5.068553 -0.746091 1.554386 ESP Fit Center 2208 is at 5.214553 -0.344960 1.554386 ESP Fit Center 2209 is at 5.504064 0.079029 1.211695 ESP Fit Center 2210 is at 5.461518 0.497420 1.211695 ESP Fit Center 2211 is at 5.335621 0.898682 1.211695 ESP Fit Center 2212 is at 5.335621 -0.740624 1.211695 ESP Fit Center 2213 is at 5.461518 -0.339362 1.211695 ESP Fit Center 2214 is at 5.680865 0.079029 0.832544 ESP Fit Center 2215 is at 5.640110 0.505840 0.832544 ESP Fit Center 2216 is at 5.519316 0.917225 0.832544 ESP Fit Center 2217 is at 5.322851 -1.140258 0.832544 ESP Fit Center 2218 is at 5.519316 -0.759167 0.832544 ESP Fit Center 2219 is at 5.640110 -0.347782 0.832544 ESP Fit Center 2220 is at 5.789142 0.079029 0.428451 ESP Fit Center 2221 is at 5.751159 0.501055 0.428451 ESP Fit Center 2222 is at 5.638430 0.909517 0.428451 ESP Fit Center 2223 is at 5.454580 -1.133228 0.428451 ESP Fit Center 2224 is at 5.638430 -0.751459 0.428451 ESP Fit Center 2225 is at 5.751159 -0.342997 0.428451 ESP Fit Center 2226 is at 5.825603 0.079029 0.011695 ESP Fit Center 2227 is at 5.789142 0.495785 0.011695 ESP Fit Center 2228 is at 5.680865 0.899877 0.011695 ESP Fit Center 2229 is at 5.504064 -1.120971 0.011695 ESP Fit Center 2230 is at 5.680865 -0.741819 0.011695 ESP Fit Center 2231 is at 5.789142 -0.337727 0.011695 ESP Fit Center 2232 is at 5.789142 0.079029 -0.405060 ESP Fit Center 2233 is at 5.751159 0.501055 -0.405060 ESP Fit Center 2234 is at 5.638430 0.909517 -0.405060 ESP Fit Center 2235 is at 5.454580 -1.133228 -0.405060 ESP Fit Center 2236 is at 5.638430 -0.751459 -0.405060 ESP Fit Center 2237 is at 5.751159 -0.342997 -0.405060 ESP Fit Center 2238 is at 5.680865 0.079029 -0.809153 ESP Fit Center 2239 is at 5.640110 0.505840 -0.809153 ESP Fit Center 2240 is at 5.519316 0.917225 -0.809153 ESP Fit Center 2241 is at 5.519316 -0.759167 -0.809153 ESP Fit Center 2242 is at 5.640110 -0.347782 -0.809153 ESP Fit Center 2243 is at 5.504064 0.079029 -1.188305 ESP Fit Center 2244 is at 5.461518 0.497420 -1.188305 ESP Fit Center 2245 is at 5.335621 0.898682 -1.188305 ESP Fit Center 2246 is at 5.335621 -0.740624 -1.188305 ESP Fit Center 2247 is at 5.461518 -0.339362 -1.188305 ESP Fit Center 2248 is at 5.264110 0.079029 -1.530995 ESP Fit Center 2249 is at 5.214553 0.503018 -1.530995 ESP Fit Center 2250 is at 5.068553 0.904149 -1.530995 ESP Fit Center 2251 is at 5.214553 -0.344960 -1.530995 ESP Fit Center 2252 is at 4.968293 0.079029 -1.826811 ESP Fit Center 2253 is at 4.911086 0.495242 -1.826811 ESP Fit Center 2254 is at 4.743708 0.880586 -1.826811 ESP Fit Center 2255 is at 4.911086 -0.337184 -1.826811 ESP Fit Center 2256 is at 4.625603 0.079029 -2.066765 ESP Fit Center 2257 is at 4.553234 0.489453 -2.066765 ESP Fit Center 2258 is at 4.344857 0.850374 -2.066765 ESP Fit Center 2259 is at 4.553234 -0.331395 -2.066765 ESP Fit Center 2260 is at 4.246452 0.079029 -2.243567 ESP Fit Center 2261 is at 4.136479 0.489453 -2.243567 ESP Fit Center 2262 is at 3.836027 0.789905 -2.243567 ESP Fit Center 2263 is at 2.714728 0.489453 -2.243567 ESP Fit Center 2264 is at 3.836027 -0.631846 -2.243567 ESP Fit Center 2265 is at 4.136479 -0.331395 -2.243567 ESP Fit Center 2266 is at 3.842359 0.079029 -2.351843 ESP Fit Center 2267 is at 3.633981 0.439950 -2.351843 ESP Fit Center 2268 is at 3.217225 0.439950 -2.351843 ESP Fit Center 2269 is at 3.008848 0.079029 -2.351843 ESP Fit Center 2270 is at 3.217225 -0.281892 -2.351843 ESP Fit Center 2271 is at 3.633981 -0.281892 -2.351843 ESP Fit Center 2272 is at 3.425603 0.079029 -2.388305 ESP Fit Center 2273 is at 2.256177 -0.613098 2.365132 ESP Fit Center 2274 is at 2.464555 -0.252177 2.328670 ESP Fit Center 2275 is at 2.047799 -0.252177 2.328670 ESP Fit Center 2276 is at 1.839422 -0.613098 2.328670 ESP Fit Center 2277 is at 2.256177 0.207751 2.220394 ESP Fit Center 2278 is at 1.128546 -1.023522 2.043593 ESP Fit Center 2279 is at 1.128546 -1.023522 -2.113329 ESP Fit Center 2280 is at 2.666601 0.097778 -2.290131 ESP Fit Center 2281 is at 2.256177 0.207751 -2.290131 ESP Fit Center 2282 is at 1.435329 -0.613098 -2.290131 ESP Fit Center 2283 is at 2.464555 -0.252177 -2.398407 ESP Fit Center 2284 is at 2.047799 -0.252177 -2.398407 ESP Fit Center 2285 is at 1.204114 0.207850 2.377276 ESP Fit Center 2286 is at 1.620870 0.207850 2.340815 ESP Fit Center 2287 is at 1.412492 0.568771 2.340815 ESP Fit Center 2288 is at 0.995737 0.568771 2.340815 ESP Fit Center 2289 is at 0.787359 0.207850 2.340815 ESP Fit Center 2290 is at 0.995737 -0.153071 2.340815 ESP Fit Center 2291 is at 1.412492 -0.153071 2.340815 ESP Fit Center 2292 is at 2.024963 0.207850 2.232538 ESP Fit Center 2293 is at 1.914990 0.618274 2.232538 ESP Fit Center 2294 is at 0.793690 0.918725 2.232538 ESP Fit Center 2295 is at 0.493239 0.618274 2.232538 ESP Fit Center 2296 is at 0.793690 -0.503026 2.232538 ESP Fit Center 2297 is at 1.204114 -0.612999 2.232538 ESP Fit Center 2298 is at 0.284861 0.979195 2.055737 ESP Fit Center 2299 is at 0.995737 -0.973919 2.055737 ESP Fit Center 2300 is at 0.995737 -0.973919 -2.101185 ESP Fit Center 2301 is at 1.914990 0.618274 -2.277986 ESP Fit Center 2302 is at 0.793690 0.918725 -2.277986 ESP Fit Center 2303 is at 0.493239 0.618274 -2.277986 ESP Fit Center 2304 is at 0.793690 -0.503026 -2.277986 ESP Fit Center 2305 is at 1.204114 -0.612999 -2.277986 ESP Fit Center 2306 is at 1.620870 0.207850 -2.386263 ESP Fit Center 2307 is at 1.412492 0.568771 -2.386263 ESP Fit Center 2308 is at 0.995737 0.568771 -2.386263 ESP Fit Center 2309 is at 0.787359 0.207850 -2.386263 ESP Fit Center 2310 is at 0.995737 -0.153071 -2.386263 ESP Fit Center 2311 is at 1.412492 -0.153071 -2.386263 ESP Fit Center 2312 is at 1.204114 0.207850 -2.422724 ESP Fit Center 2313 is at -0.096268 -0.171053 2.350251 ESP Fit Center 2314 is at 0.320488 -0.171053 2.313790 ESP Fit Center 2315 is at 0.112110 0.189868 2.313790 ESP Fit Center 2316 is at -0.304646 0.189868 2.313790 ESP Fit Center 2317 is at -0.513023 -0.171053 2.313790 ESP Fit Center 2318 is at -0.304646 -0.531974 2.313790 ESP Fit Center 2319 is at 0.112110 -0.531974 2.313790 ESP Fit Center 2320 is at 0.314156 0.539823 2.205514 ESP Fit Center 2321 is at -0.917116 -0.171053 2.205514 ESP Fit Center 2322 is at -0.807143 -0.581477 2.205514 ESP Fit Center 2323 is at -0.506692 -0.881928 2.205514 ESP Fit Center 2324 is at -0.096268 -0.991901 2.205514 ESP Fit Center 2325 is at 0.314156 -0.881928 2.205514 ESP Fit Center 2326 is at 0.614608 -0.581477 2.205514 ESP Fit Center 2327 is at -1.223899 -0.581477 2.028712 ESP Fit Center 2328 is at -1.015521 -0.942398 2.028712 ESP Fit Center 2329 is at -0.696268 -1.210283 2.028712 ESP Fit Center 2330 is at -0.304646 -1.352822 2.028712 ESP Fit Center 2331 is at 0.112110 -1.352822 2.028712 ESP Fit Center 2332 is at 0.503732 -1.210283 2.028712 ESP Fit Center 2333 is at -0.985907 -1.431384 1.788758 ESP Fit Center 2334 is at -0.612883 -1.624670 1.788758 ESP Fit Center 2335 is at -0.201545 -1.710147 1.788758 ESP Fit Center 2336 is at 0.217602 -1.681476 1.788758 ESP Fit Center 2337 is at 0.613470 -1.540785 1.788758 ESP Fit Center 2338 is at -0.623557 -1.932323 1.492942 ESP Fit Center 2339 is at -0.203167 -2.006449 1.492942 ESP Fit Center 2340 is at -0.617239 -2.183163 1.150251 ESP Fit Center 2341 is at -0.622205 -2.475333 -0.466504 ESP Fit Center 2342 is at -0.617239 -2.183163 -1.249749 ESP Fit Center 2343 is at -0.201540 -2.246846 -1.249749 ESP Fit Center 2344 is at -1.015521 -1.763246 -1.592439 ESP Fit Center 2345 is at -0.623557 -1.932323 -1.592439 ESP Fit Center 2346 is at -0.203167 -2.006449 -1.592439 ESP Fit Center 2347 is at 0.222986 -1.981629 -1.592439 ESP Fit Center 2348 is at -1.292950 -1.144626 -1.888255 ESP Fit Center 2349 is at -0.985907 -1.431384 -1.888255 ESP Fit Center 2350 is at -0.612883 -1.624670 -1.888255 ESP Fit Center 2351 is at -0.201545 -1.710147 -1.888255 ESP Fit Center 2352 is at 0.217602 -1.681476 -1.888255 ESP Fit Center 2353 is at 0.613470 -1.540785 -1.888255 ESP Fit Center 2354 is at -1.223899 -0.581477 -2.128210 ESP Fit Center 2355 is at -1.015521 -0.942398 -2.128210 ESP Fit Center 2356 is at -0.696268 -1.210283 -2.128210 ESP Fit Center 2357 is at -0.304646 -1.352822 -2.128210 ESP Fit Center 2358 is at 0.112110 -1.352822 -2.128210 ESP Fit Center 2359 is at 0.503732 -1.210283 -2.128210 ESP Fit Center 2360 is at 0.822986 -0.942398 -2.128210 ESP Fit Center 2361 is at 0.314156 0.539823 -2.305011 ESP Fit Center 2362 is at -0.096268 0.649795 -2.305011 ESP Fit Center 2363 is at -0.917116 -0.171053 -2.305011 ESP Fit Center 2364 is at -0.807143 -0.581477 -2.305011 ESP Fit Center 2365 is at -0.506692 -0.881928 -2.305011 ESP Fit Center 2366 is at -0.096268 -0.991901 -2.305011 ESP Fit Center 2367 is at 0.314156 -0.881928 -2.305011 ESP Fit Center 2368 is at 0.614608 -0.581477 -2.305011 ESP Fit Center 2369 is at 0.320488 -0.171053 -2.413287 ESP Fit Center 2370 is at 0.112110 0.189868 -2.413287 ESP Fit Center 2371 is at -0.304646 0.189868 -2.413287 ESP Fit Center 2372 is at -0.513023 -0.171053 -2.413287 ESP Fit Center 2373 is at -0.304646 -0.531974 -2.413287 ESP Fit Center 2374 is at 0.112110 -0.531974 -2.413287 ESP Fit Center 2375 is at -0.096268 -0.171053 -2.449749 ESP Fit Center 2376 is at -0.928819 0.821738 2.364629 ESP Fit Center 2377 is at -0.512064 0.821738 2.328167 ESP Fit Center 2378 is at -0.720442 1.182659 2.328167 ESP Fit Center 2379 is at -1.137197 1.182659 2.328167 ESP Fit Center 2380 is at -1.345575 0.821738 2.328167 ESP Fit Center 2381 is at -1.137197 0.460817 2.328167 ESP Fit Center 2382 is at -0.720442 0.460817 2.328167 ESP Fit Center 2383 is at -0.107971 0.821738 2.219891 ESP Fit Center 2384 is at -0.217944 1.232162 2.219891 ESP Fit Center 2385 is at -1.339244 1.532613 2.219891 ESP Fit Center 2386 is at -1.639695 1.232162 2.219891 ESP Fit Center 2387 is at -1.339244 0.110862 2.219891 ESP Fit Center 2388 is at -0.928819 0.000889 2.219891 ESP Fit Center 2389 is at -0.107971 0.821738 -2.290633 ESP Fit Center 2390 is at -0.217944 1.232162 -2.290633 ESP Fit Center 2391 is at -1.339244 1.532613 -2.290633 ESP Fit Center 2392 is at -1.339244 0.110862 -2.290633 ESP Fit Center 2393 is at -0.512064 0.821738 -2.398910 ESP Fit Center 2394 is at -0.720442 1.182659 -2.398910 ESP Fit Center 2395 is at -1.137197 1.182659 -2.398910 ESP Fit Center 2396 is at -1.345575 0.821738 -2.398910 ESP Fit Center 2397 is at -1.137197 0.460817 -2.398910 ESP Fit Center 2398 is at -0.720442 0.460817 -2.398910 ESP Fit Center 2399 is at -0.928819 0.821738 -2.435371 ESP Fit Center 2400 is at -0.536306 2.123318 2.389271 ESP Fit Center 2401 is at -0.119550 2.123318 2.352810 ESP Fit Center 2402 is at -0.327928 2.484239 2.352810 ESP Fit Center 2403 is at -0.744684 2.484239 2.352810 ESP Fit Center 2404 is at -0.953061 2.123318 2.352810 ESP Fit Center 2405 is at -0.744684 1.762397 2.352810 ESP Fit Center 2406 is at -0.327928 1.762397 2.352810 ESP Fit Center 2407 is at -0.125882 2.834193 2.244534 ESP Fit Center 2408 is at -0.536306 2.944166 2.244534 ESP Fit Center 2409 is at -0.946730 2.834193 2.244534 ESP Fit Center 2410 is at -1.247181 2.533742 2.244534 ESP Fit Center 2411 is at -1.357154 2.123318 2.244534 ESP Fit Center 2412 is at -1.247181 1.712894 2.244534 ESP Fit Center 2413 is at -0.125882 1.412442 2.244534 ESP Fit Center 2414 is at 0.174570 1.712894 2.244534 ESP Fit Center 2415 is at -0.327928 3.305087 2.067732 ESP Fit Center 2416 is at -0.744684 3.305087 2.067732 ESP Fit Center 2417 is at -1.136306 3.162548 2.067732 ESP Fit Center 2418 is at -1.455559 2.894663 2.067732 ESP Fit Center 2419 is at -1.663937 2.533742 2.067732 ESP Fit Center 2420 is at -1.736306 2.123318 2.067732 ESP Fit Center 2421 is at 0.382948 1.351973 2.067732 ESP Fit Center 2422 is at -0.641583 3.662412 1.827778 ESP Fit Center 2423 is at -1.052921 3.576934 1.827778 ESP Fit Center 2424 is at -1.425945 3.383649 1.827778 ESP Fit Center 2425 is at -1.951279 2.737927 1.827778 ESP Fit Center 2426 is at -2.064627 2.333381 1.827778 ESP Fit Center 2427 is at -0.643205 3.958714 -1.553419 ESP Fit Center 2428 is at -0.641583 3.662412 -1.849235 ESP Fit Center 2429 is at -1.052921 3.576934 -1.849235 ESP Fit Center 2430 is at -1.425945 3.383649 -1.849235 ESP Fit Center 2431 is at -1.732988 3.096891 -1.849235 ESP Fit Center 2432 is at -1.951279 2.737927 -1.849235 ESP Fit Center 2433 is at -2.064627 2.333381 -1.849235 ESP Fit Center 2434 is at -0.327928 3.305087 -2.089190 ESP Fit Center 2435 is at -0.744684 3.305087 -2.089190 ESP Fit Center 2436 is at -1.136306 3.162548 -2.089190 ESP Fit Center 2437 is at -1.455559 2.894663 -2.089190 ESP Fit Center 2438 is at -1.663937 2.533742 -2.089190 ESP Fit Center 2439 is at -1.736306 2.123318 -2.089190 ESP Fit Center 2440 is at 0.382948 1.351973 -2.089190 ESP Fit Center 2441 is at -0.125882 2.834193 -2.265991 ESP Fit Center 2442 is at -0.536306 2.944166 -2.265991 ESP Fit Center 2443 is at -0.946730 2.834193 -2.265991 ESP Fit Center 2444 is at -1.247181 2.533742 -2.265991 ESP Fit Center 2445 is at -1.357154 2.123318 -2.265991 ESP Fit Center 2446 is at -1.247181 1.712894 -2.265991 ESP Fit Center 2447 is at -0.125882 1.412442 -2.265991 ESP Fit Center 2448 is at 0.174570 1.712894 -2.265991 ESP Fit Center 2449 is at -0.119550 2.123318 -2.374267 ESP Fit Center 2450 is at -0.327928 2.484239 -2.374267 ESP Fit Center 2451 is at -0.744684 2.484239 -2.374267 ESP Fit Center 2452 is at -0.953061 2.123318 -2.374267 ESP Fit Center 2453 is at -0.744684 1.762397 -2.374267 ESP Fit Center 2454 is at -0.327928 1.762397 -2.374267 ESP Fit Center 2455 is at -0.536306 2.123318 -2.410729 ESP Fit Center 2456 is at 0.541599 -1.967542 1.736256 ESP Fit Center 2457 is at 0.429991 -2.384070 1.736256 ESP Fit Center 2458 is at 0.541599 -2.800598 1.736256 ESP Fit Center 2459 is at 0.065947 -2.384070 1.507512 ESP Fit Center 2460 is at 0.138141 -2.793502 1.507512 ESP Fit Center 2461 is at 0.346016 -3.153551 1.507512 ESP Fit Center 2462 is at 0.664497 -3.420789 1.507512 ESP Fit Center 2463 is at -0.238069 -2.384070 1.203496 ESP Fit Center 2464 is at -0.177263 -2.806983 1.203496 ESP Fit Center 2465 is at 0.000228 -3.195635 1.203496 ESP Fit Center 2466 is at 0.280025 -3.518538 1.203496 ESP Fit Center 2467 is at 0.639461 -3.749534 1.203496 ESP Fit Center 2468 is at 1.049417 -3.869907 1.203496 ESP Fit Center 2469 is at -0.466813 -2.384070 0.839452 ESP Fit Center 2470 is at -0.416546 -2.798053 0.839452 ESP Fit Center 2471 is at -0.268667 -3.187976 0.839452 ESP Fit Center 2472 is at -0.031771 -3.531180 0.839452 ESP Fit Center 2473 is at 0.280375 -3.807717 0.839452 ESP Fit Center 2474 is at 0.649631 -4.001517 0.839452 ESP Fit Center 2475 is at 1.054536 -4.101318 0.839452 ESP Fit Center 2476 is at -0.561882 -2.800598 0.433636 ESP Fit Center 2477 is at -0.423441 -3.196240 0.433636 ESP Fit Center 2478 is at -0.200433 -3.551157 0.433636 ESP Fit Center 2479 is at 0.095961 -3.847550 0.433636 ESP Fit Center 2480 is at 0.450877 -4.070559 0.433636 ESP Fit Center 2481 is at 0.846519 -4.209000 0.433636 ESP Fit Center 2482 is at 1.263048 -4.255932 0.433636 ESP Fit Center 2483 is at -0.556446 -2.997129 0.006395 ESP Fit Center 2484 is at -0.382118 -3.373933 0.006395 ESP Fit Center 2485 is at -0.130864 -3.704453 0.006395 ESP Fit Center 2486 is at 0.185569 -3.973233 0.006395 ESP Fit Center 2487 is at 0.552382 -4.167705 0.006395 ESP Fit Center 2488 is at 0.952426 -4.278777 0.006395 ESP Fit Center 2489 is at 1.366994 -4.301254 0.006395 ESP Fit Center 2490 is at -0.561882 -2.800598 -0.420845 ESP Fit Center 2491 is at -0.423441 -3.196240 -0.420845 ESP Fit Center 2492 is at -0.200433 -3.551157 -0.420845 ESP Fit Center 2493 is at 0.095961 -3.847550 -0.420845 ESP Fit Center 2494 is at 0.450877 -4.070559 -0.420845 ESP Fit Center 2495 is at 0.846519 -4.209000 -0.420845 ESP Fit Center 2496 is at 1.263048 -4.255932 -0.420845 ESP Fit Center 2497 is at -0.416546 -2.798053 -0.826661 ESP Fit Center 2498 is at -0.268667 -3.187976 -0.826661 ESP Fit Center 2499 is at -0.031771 -3.531180 -0.826661 ESP Fit Center 2500 is at 0.280375 -3.807717 -0.826661 ESP Fit Center 2501 is at 0.649631 -4.001517 -0.826661 ESP Fit Center 2502 is at 1.054536 -4.101318 -0.826661 ESP Fit Center 2503 is at -0.238069 -2.384070 -1.190705 ESP Fit Center 2504 is at -0.177263 -2.806983 -1.190705 ESP Fit Center 2505 is at 0.000228 -3.195635 -1.190705 ESP Fit Center 2506 is at 0.280025 -3.518538 -1.190705 ESP Fit Center 2507 is at 0.639461 -3.749534 -1.190705 ESP Fit Center 2508 is at 0.065947 -2.384070 -1.494721 ESP Fit Center 2509 is at 0.138141 -2.793502 -1.494721 ESP Fit Center 2510 is at 0.346016 -3.153551 -1.494721 ESP Fit Center 2511 is at 0.664497 -3.420789 -1.494721 ESP Fit Center 2512 is at 0.541599 -1.967542 -1.723465 ESP Fit Center 2513 is at 0.429991 -2.384070 -1.723465 ESP Fit Center 2514 is at 0.541599 -2.800598 -1.723465 ESP Fit Center 2515 is at 2.139027 -4.488548 0.415963 ESP Fit Center 2516 is at 2.457509 -4.755786 0.415963 ESP Fit Center 2517 is at 2.848185 -4.897981 0.415963 ESP Fit Center 2518 is at 3.263934 -4.897981 0.415963 ESP Fit Center 2519 is at 3.654610 -4.755786 0.415963 ESP Fit Center 2520 is at 3.973092 -4.488548 0.415963 ESP Fit Center 2521 is at 4.180966 -4.128499 0.415963 ESP Fit Center 2522 is at 1.793240 -4.530632 0.111947 ESP Fit Center 2523 is at 2.073037 -4.853535 0.111947 ESP Fit Center 2524 is at 2.432473 -5.084530 0.111947 ESP Fit Center 2525 is at 2.842428 -5.204904 0.111947 ESP Fit Center 2526 is at 3.269691 -5.204904 0.111947 ESP Fit Center 2527 is at 3.679646 -5.084530 0.111947 ESP Fit Center 2528 is at 4.039082 -4.853535 0.111947 ESP Fit Center 2529 is at 4.318879 -4.530632 0.111947 ESP Fit Center 2530 is at 4.496370 -4.141980 0.111947 ESP Fit Center 2531 is at 1.524344 -4.522973 -0.252097 ESP Fit Center 2532 is at 1.761240 -4.866176 -0.252097 ESP Fit Center 2533 is at 2.073387 -5.142714 -0.252097 ESP Fit Center 2534 is at 2.442643 -5.336514 -0.252097 ESP Fit Center 2535 is at 2.847548 -5.436315 -0.252097 ESP Fit Center 2536 is at 3.264571 -5.436315 -0.252097 ESP Fit Center 2537 is at 3.669476 -5.336514 -0.252097 ESP Fit Center 2538 is at 4.038732 -5.142714 -0.252097 ESP Fit Center 2539 is at 4.350878 -4.866176 -0.252097 ESP Fit Center 2540 is at 4.587775 -4.522973 -0.252097 ESP Fit Center 2541 is at 4.735653 -4.133050 -0.252097 ESP Fit Center 2542 is at 1.369570 -4.531237 -0.657913 ESP Fit Center 2543 is at 1.592579 -4.886154 -0.657913 ESP Fit Center 2544 is at 1.888973 -5.182547 -0.657913 ESP Fit Center 2545 is at 2.243889 -5.405556 -0.657913 ESP Fit Center 2546 is at 2.639531 -5.543997 -0.657913 ESP Fit Center 2547 is at 3.056059 -5.590929 -0.657913 ESP Fit Center 2548 is at 3.472588 -5.543997 -0.657913 ESP Fit Center 2549 is at 3.868230 -5.405556 -0.657913 ESP Fit Center 2550 is at 4.223146 -5.182547 -0.657913 ESP Fit Center 2551 is at 4.519540 -4.886154 -0.657913 ESP Fit Center 2552 is at 4.742548 -4.531237 -0.657913 ESP Fit Center 2553 is at 4.880990 -4.135595 -0.657913 ESP Fit Center 2554 is at 1.236565 -4.332126 -1.085153 ESP Fit Center 2555 is at 1.410894 -4.708930 -1.085153 ESP Fit Center 2556 is at 1.662148 -5.039450 -1.085153 ESP Fit Center 2557 is at 1.978580 -5.308230 -1.085153 ESP Fit Center 2558 is at 2.345394 -5.502702 -1.085153 ESP Fit Center 2559 is at 2.745438 -5.613774 -1.085153 ESP Fit Center 2560 is at 3.160006 -5.636251 -1.085153 ESP Fit Center 2561 is at 3.569714 -5.569083 -1.085153 ESP Fit Center 2562 is at 3.955404 -5.415410 -1.085153 ESP Fit Center 2563 is at 4.299041 -5.182418 -1.085153 ESP Fit Center 2564 is at 4.584558 -4.881001 -1.085153 ESP Fit Center 2565 is at 4.798604 -4.525254 -1.085153 ESP Fit Center 2566 is at 1.369570 -4.531237 -1.512394 ESP Fit Center 2567 is at 1.592579 -4.886154 -1.512394 ESP Fit Center 2568 is at 1.888973 -5.182547 -1.512394 ESP Fit Center 2569 is at 2.243889 -5.405556 -1.512394 ESP Fit Center 2570 is at 2.639531 -5.543997 -1.512394 ESP Fit Center 2571 is at 3.056059 -5.590929 -1.512394 ESP Fit Center 2572 is at 3.472588 -5.543997 -1.512394 ESP Fit Center 2573 is at 3.868230 -5.405556 -1.512394 ESP Fit Center 2574 is at 4.223146 -5.182547 -1.512394 ESP Fit Center 2575 is at 4.519540 -4.886154 -1.512394 ESP Fit Center 2576 is at 4.742548 -4.531237 -1.512394 ESP Fit Center 2577 is at 1.524344 -4.522973 -1.918210 ESP Fit Center 2578 is at 1.761240 -4.866176 -1.918210 ESP Fit Center 2579 is at 2.073387 -5.142714 -1.918210 ESP Fit Center 2580 is at 2.442643 -5.336514 -1.918210 ESP Fit Center 2581 is at 2.847548 -5.436315 -1.918210 ESP Fit Center 2582 is at 3.264571 -5.436315 -1.918210 ESP Fit Center 2583 is at 3.669476 -5.336514 -1.918210 ESP Fit Center 2584 is at 4.038732 -5.142714 -1.918210 ESP Fit Center 2585 is at 4.350878 -4.866176 -1.918210 ESP Fit Center 2586 is at 4.587775 -4.522973 -1.918210 ESP Fit Center 2587 is at 1.793240 -4.530632 -2.282254 ESP Fit Center 2588 is at 2.073037 -4.853535 -2.282254 ESP Fit Center 2589 is at 2.432473 -5.084530 -2.282254 ESP Fit Center 2590 is at 2.842428 -5.204904 -2.282254 ESP Fit Center 2591 is at 3.269691 -5.204904 -2.282254 ESP Fit Center 2592 is at 3.679646 -5.084530 -2.282254 ESP Fit Center 2593 is at 4.039082 -4.853535 -2.282254 ESP Fit Center 2594 is at 4.318879 -4.530632 -2.282254 ESP Fit Center 2595 is at 2.139027 -4.488548 -2.586270 ESP Fit Center 2596 is at 2.457509 -4.755786 -2.586270 ESP Fit Center 2597 is at 2.848185 -4.897981 -2.586270 ESP Fit Center 2598 is at 3.263934 -4.897981 -2.586270 ESP Fit Center 2599 is at 3.654610 -4.755786 -2.586270 ESP Fit Center 2600 is at 3.973092 -4.488548 -2.586270 ESP Fit Center 2601 is at 2.639531 -4.440515 -2.815014 ESP Fit Center 2602 is at 3.056059 -4.552124 -2.815014 ESP Fit Center 2603 is at 3.472588 -4.440515 -2.815014 ESP Fit Center 2604 is at 0.951369 -1.351694 -2.089515 ESP Fit Center 2605 is at 0.777041 -1.728499 -2.089515 ESP Fit Center 2606 is at 0.687790 -2.133969 -2.089515 ESP Fit Center 2607 is at 0.687790 -2.549146 -2.089515 ESP Fit Center 2608 is at 0.777041 -2.954616 -2.089515 ESP Fit Center 2609 is at 0.951369 -3.331421 -2.089515 ESP Fit Center 2610 is at 3.408706 -0.655068 -2.516755 ESP Fit Center 2611 is at 3.013064 -0.516627 -2.516755 ESP Fit Center 2612 is at 2.596535 -0.469696 -2.516755 ESP Fit Center 2613 is at 2.180007 -0.516627 -2.516755 ESP Fit Center 2614 is at 1.784365 -0.655068 -2.516755 ESP Fit Center 2615 is at 1.429449 -0.878077 -2.516755 ESP Fit Center 2616 is at 1.133055 -1.174471 -2.516755 ESP Fit Center 2617 is at 0.910046 -1.529387 -2.516755 ESP Fit Center 2618 is at 0.771605 -1.925029 -2.516755 ESP Fit Center 2619 is at 0.724674 -2.341557 -2.516755 ESP Fit Center 2620 is at 0.771605 -2.758086 -2.516755 ESP Fit Center 2621 is at 0.910046 -3.153728 -2.516755 ESP Fit Center 2622 is at 1.133055 -3.508644 -2.516755 ESP Fit Center 2623 is at 1.429449 -3.805038 -2.516755 ESP Fit Center 2624 is at 3.891354 -1.194448 -2.922572 ESP Fit Center 2625 is at 3.579208 -0.917910 -2.922572 ESP Fit Center 2626 is at 3.209952 -0.724110 -2.922572 ESP Fit Center 2627 is at 2.805047 -0.624310 -2.922572 ESP Fit Center 2628 is at 2.388024 -0.624310 -2.922572 ESP Fit Center 2629 is at 1.983118 -0.724110 -2.922572 ESP Fit Center 2630 is at 1.613863 -0.917910 -2.922572 ESP Fit Center 2631 is at 1.301716 -1.194448 -2.922572 ESP Fit Center 2632 is at 1.064820 -1.537651 -2.922572 ESP Fit Center 2633 is at 0.916942 -1.927575 -2.922572 ESP Fit Center 2634 is at 0.866675 -2.341557 -2.922572 ESP Fit Center 2635 is at 0.916942 -2.755540 -2.922572 ESP Fit Center 2636 is at 1.064820 -3.145464 -2.922572 ESP Fit Center 2637 is at 1.301716 -3.488667 -2.922572 ESP Fit Center 2638 is at 1.613863 -3.765205 -2.922572 ESP Fit Center 2639 is at 1.983118 -3.959005 -2.922572 ESP Fit Center 2640 is at 4.036846 -1.918644 -3.286615 ESP Fit Center 2641 is at 3.859355 -1.529993 -3.286615 ESP Fit Center 2642 is at 3.579557 -1.207089 -3.286615 ESP Fit Center 2643 is at 3.220122 -0.976094 -3.286615 ESP Fit Center 2644 is at 2.810166 -0.855720 -3.286615 ESP Fit Center 2645 is at 2.382904 -0.855720 -3.286615 ESP Fit Center 2646 is at 1.972949 -0.976094 -3.286615 ESP Fit Center 2647 is at 1.613513 -1.207089 -3.286615 ESP Fit Center 2648 is at 1.333716 -1.529993 -3.286615 ESP Fit Center 2649 is at 1.156225 -1.918644 -3.286615 ESP Fit Center 2650 is at 1.095419 -2.341557 -3.286615 ESP Fit Center 2651 is at 1.156225 -2.764471 -3.286615 ESP Fit Center 2652 is at 1.333716 -3.153122 -3.286615 ESP Fit Center 2653 is at 1.613513 -3.476026 -3.286615 ESP Fit Center 2654 is at 1.972949 -3.707021 -3.286615 ESP Fit Center 2655 is at 2.382904 -3.827395 -3.286615 ESP Fit Center 2656 is at 2.810166 -3.827395 -3.286615 ESP Fit Center 2657 is at 3.793636 -2.341557 -3.590631 ESP Fit Center 2658 is at 3.721442 -1.932125 -3.590631 ESP Fit Center 2659 is at 3.513567 -1.572076 -3.590631 ESP Fit Center 2660 is at 3.195085 -1.304838 -3.590631 ESP Fit Center 2661 is at 2.804410 -1.162644 -3.590631 ESP Fit Center 2662 is at 2.388661 -1.162644 -3.590631 ESP Fit Center 2663 is at 1.997985 -1.304838 -3.590631 ESP Fit Center 2664 is at 1.679503 -1.572076 -3.590631 ESP Fit Center 2665 is at 1.471629 -1.932125 -3.590631 ESP Fit Center 2666 is at 1.399435 -2.341557 -3.590631 ESP Fit Center 2667 is at 1.471629 -2.750990 -3.590631 ESP Fit Center 2668 is at 1.679503 -3.111039 -3.590631 ESP Fit Center 2669 is at 1.997985 -3.378277 -3.590631 ESP Fit Center 2670 is at 2.388661 -3.520471 -3.590631 ESP Fit Center 2671 is at 2.804410 -3.520471 -3.590631 ESP Fit Center 2672 is at 3.195085 -3.378277 -3.590631 ESP Fit Center 2673 is at 3.513567 -3.111039 -3.590631 ESP Fit Center 2674 is at 3.721442 -2.750990 -3.590631 ESP Fit Center 2675 is at 3.429592 -2.341557 -3.819375 ESP Fit Center 2676 is at 3.317984 -1.925029 -3.819375 ESP Fit Center 2677 is at 3.013064 -1.620109 -3.819375 ESP Fit Center 2678 is at 2.596535 -1.508501 -3.819375 ESP Fit Center 2679 is at 2.180007 -1.620109 -3.819375 ESP Fit Center 2680 is at 1.875087 -1.925029 -3.819375 ESP Fit Center 2681 is at 1.763478 -2.341557 -3.819375 ESP Fit Center 2682 is at 1.875087 -2.758086 -3.819375 ESP Fit Center 2683 is at 2.180007 -3.063006 -3.819375 ESP Fit Center 2684 is at 2.596535 -3.174614 -3.819375 ESP Fit Center 2685 is at 3.013064 -3.063006 -3.819375 ESP Fit Center 2686 is at 3.317984 -2.758086 -3.819375 ESP Fit Center 2687 is at 3.023775 -2.341557 -3.961377 ESP Fit Center 2688 is at 2.810155 -1.971557 -3.961377 ESP Fit Center 2689 is at 2.382915 -1.971557 -3.961377 ESP Fit Center 2690 is at 2.169295 -2.341557 -3.961377 ESP Fit Center 2691 is at 2.382915 -2.711558 -3.961377 ESP Fit Center 2692 is at 2.810155 -2.711558 -3.961377 ESP Fit Center 2693 is at 2.596535 -2.341557 -4.009515 ESP Fit Center 2694 is at 5.583143 -2.286688 0.046013 ESP Fit Center 2695 is at 5.522337 -1.863775 0.046013 ESP Fit Center 2696 is at 5.344846 -1.475124 0.046013 ESP Fit Center 2697 is at 5.065049 -3.421156 0.046013 ESP Fit Center 2698 is at 5.344846 -3.098253 0.046013 ESP Fit Center 2699 is at 5.522337 -2.709602 0.046013 ESP Fit Center 2700 is at 5.811887 -2.286688 -0.318031 ESP Fit Center 2701 is at 5.761620 -1.872706 -0.318031 ESP Fit Center 2702 is at 5.613741 -1.482782 -0.318031 ESP Fit Center 2703 is at 5.064699 -3.710335 -0.318031 ESP Fit Center 2704 is at 5.376845 -3.433798 -0.318031 ESP Fit Center 2705 is at 5.613741 -3.090594 -0.318031 ESP Fit Center 2706 is at 5.761620 -2.700671 -0.318031 ESP Fit Center 2707 is at 5.953888 -2.286688 -0.723847 ESP Fit Center 2708 is at 5.906956 -1.870160 -0.723847 ESP Fit Center 2709 is at 5.768515 -1.474518 -0.723847 ESP Fit Center 2710 is at 5.545507 -1.119602 -0.723847 ESP Fit Center 2711 is at 5.249113 -3.750169 -0.723847 ESP Fit Center 2712 is at 5.545507 -3.453775 -0.723847 ESP Fit Center 2713 is at 5.768515 -3.098859 -0.723847 ESP Fit Center 2714 is at 5.906956 -2.703217 -0.723847 ESP Fit Center 2715 is at 6.002026 -2.286688 -1.151087 ESP Fit Center 2716 is at 5.957138 -1.873945 -1.151087 ESP Fit Center 2717 is at 5.824571 -1.480501 -1.151087 ESP Fit Center 2718 is at 5.610525 -1.124754 -1.151087 ESP Fit Center 2719 is at 5.325008 -0.823337 -1.151087 ESP Fit Center 2720 is at 5.325008 -3.750039 -1.151087 ESP Fit Center 2721 is at 5.610525 -3.448623 -1.151087 ESP Fit Center 2722 is at 5.824571 -3.092875 -1.151087 ESP Fit Center 2723 is at 5.957138 -2.699432 -1.151087 ESP Fit Center 2724 is at 5.953888 -2.286688 -1.578328 ESP Fit Center 2725 is at 5.906956 -1.870160 -1.578328 ESP Fit Center 2726 is at 5.768515 -1.474518 -1.578328 ESP Fit Center 2727 is at 5.545507 -1.119602 -1.578328 ESP Fit Center 2728 is at 5.249113 -0.823208 -1.578328 ESP Fit Center 2729 is at 5.249113 -3.750169 -1.578328 ESP Fit Center 2730 is at 5.545507 -3.453775 -1.578328 ESP Fit Center 2731 is at 5.768515 -3.098859 -1.578328 ESP Fit Center 2732 is at 5.906956 -2.703217 -1.578328 ESP Fit Center 2733 is at 5.811887 -2.286688 -1.984144 ESP Fit Center 2734 is at 5.761620 -1.872706 -1.984144 ESP Fit Center 2735 is at 5.613741 -1.482782 -1.984144 ESP Fit Center 2736 is at 5.376845 -1.139579 -1.984144 ESP Fit Center 2737 is at 5.064699 -0.863041 -1.984144 ESP Fit Center 2738 is at 4.695443 -0.669241 -1.984144 ESP Fit Center 2739 is at 5.064699 -3.710335 -1.984144 ESP Fit Center 2740 is at 5.376845 -3.433798 -1.984144 ESP Fit Center 2741 is at 5.613741 -3.090594 -1.984144 ESP Fit Center 2742 is at 5.761620 -2.700671 -1.984144 ESP Fit Center 2743 is at 5.583143 -2.286688 -2.348188 ESP Fit Center 2744 is at 5.522337 -1.863775 -2.348188 ESP Fit Center 2745 is at 5.344846 -1.475124 -2.348188 ESP Fit Center 2746 is at 5.065049 -1.152220 -2.348188 ESP Fit Center 2747 is at 4.705613 -0.921225 -2.348188 ESP Fit Center 2748 is at 4.295657 -0.800851 -2.348188 ESP Fit Center 2749 is at 5.065049 -3.421156 -2.348188 ESP Fit Center 2750 is at 5.344846 -3.098253 -2.348188 ESP Fit Center 2751 is at 5.522337 -2.709602 -2.348188 ESP Fit Center 2752 is at 5.279127 -2.286688 -2.652204 ESP Fit Center 2753 is at 5.206933 -1.877256 -2.652204 ESP Fit Center 2754 is at 4.999058 -1.517207 -2.652204 ESP Fit Center 2755 is at 4.680577 -1.249969 -2.652204 ESP Fit Center 2756 is at 4.289901 -1.107775 -2.652204 ESP Fit Center 2757 is at 4.999058 -3.056170 -2.652204 ESP Fit Center 2758 is at 5.206933 -2.696121 -2.652204 ESP Fit Center 2759 is at 4.915083 -2.286688 -2.880948 ESP Fit Center 2760 is at 4.803475 -1.870160 -2.880948 ESP Fit Center 2761 is at 4.498555 -1.565240 -2.880948 ESP Fit Center 2762 is at 4.803475 -2.703217 -2.880948 ESP Fit Center 2763 is at 4.108530 -2.117837 3.217299 ESP Fit Center 2764 is at 3.894910 -1.747836 3.217299 ESP Fit Center 2765 is at 3.894910 -2.487838 3.217299 ESP Fit Center 2766 is at 4.514347 -2.117837 3.075297 ESP Fit Center 2767 is at 4.402739 -1.701308 3.075297 ESP Fit Center 2768 is at 4.097819 -1.396389 3.075297 ESP Fit Center 2769 is at 3.681290 -1.284780 3.075297 ESP Fit Center 2770 is at 4.097819 -2.839285 3.075297 ESP Fit Center 2771 is at 4.402739 -2.534365 3.075297 ESP Fit Center 2772 is at 4.878391 -2.117837 2.846553 ESP Fit Center 2773 is at 4.806197 -1.708404 2.846553 ESP Fit Center 2774 is at 4.598322 -1.348356 2.846553 ESP Fit Center 2775 is at 4.279840 -1.081117 2.846553 ESP Fit Center 2776 is at 3.889165 -0.938923 2.846553 ESP Fit Center 2777 is at 3.473416 -0.938923 2.846553 ESP Fit Center 2778 is at 4.279840 -3.154556 2.846553 ESP Fit Center 2779 is at 4.598322 -2.887318 2.846553 ESP Fit Center 2780 is at 4.806197 -2.527269 2.846553 ESP Fit Center 2781 is at 5.182407 -2.117837 2.542537 ESP Fit Center 2782 is at 5.121601 -1.694923 2.542537 ESP Fit Center 2783 is at 4.944110 -1.306272 2.542537 ESP Fit Center 2784 is at 4.664312 -0.983369 2.542537 ESP Fit Center 2785 is at 4.304877 -0.752373 2.542537 ESP Fit Center 2786 is at 3.894921 -0.632000 2.542537 ESP Fit Center 2787 is at 3.467659 -0.632000 2.542537 ESP Fit Center 2788 is at 4.664312 -3.252305 2.542537 ESP Fit Center 2789 is at 4.944110 -2.929402 2.542537 ESP Fit Center 2790 is at 5.121601 -2.540750 2.542537 ESP Fit Center 2791 is at 5.411150 -2.117837 2.178494 ESP Fit Center 2792 is at 5.360884 -1.703854 2.178494 ESP Fit Center 2793 is at 5.213005 -1.313931 2.178494 ESP Fit Center 2794 is at 4.976109 -0.970727 2.178494 ESP Fit Center 2795 is at 4.663963 -0.694190 2.178494 ESP Fit Center 2796 is at 4.294707 -0.500389 2.178494 ESP Fit Center 2797 is at 4.663963 -3.541484 2.178494 ESP Fit Center 2798 is at 4.976109 -3.264946 2.178494 ESP Fit Center 2799 is at 5.213005 -2.921743 2.178494 ESP Fit Center 2800 is at 5.360884 -2.531819 2.178494 ESP Fit Center 2801 is at 5.553152 -2.117837 1.772677 ESP Fit Center 2802 is at 5.506220 -1.701308 1.772677 ESP Fit Center 2803 is at 5.367779 -1.305667 1.772677 ESP Fit Center 2804 is at 5.144771 -0.950750 1.772677 ESP Fit Center 2805 is at 4.848377 -3.581317 1.772677 ESP Fit Center 2806 is at 5.144771 -3.284923 1.772677 ESP Fit Center 2807 is at 5.367779 -2.930007 1.772677 ESP Fit Center 2808 is at 5.506220 -2.534365 1.772677 ESP Fit Center 2809 is at 5.601290 -2.117837 1.345437 ESP Fit Center 2810 is at 5.556402 -1.705094 1.345437 ESP Fit Center 2811 is at 5.423835 -1.311650 1.345437 ESP Fit Center 2812 is at 5.209789 -0.955902 1.345437 ESP Fit Center 2813 is at 4.924272 -3.581188 1.345437 ESP Fit Center 2814 is at 5.209789 -3.279771 1.345437 ESP Fit Center 2815 is at 5.423835 -2.924024 1.345437 ESP Fit Center 2816 is at 5.556402 -2.530580 1.345437 ESP Fit Center 2817 is at 5.553152 -2.117837 0.918197 ESP Fit Center 2818 is at 5.506220 -1.701308 0.918197 ESP Fit Center 2819 is at 5.367779 -1.305667 0.918197 ESP Fit Center 2820 is at 4.848377 -3.581317 0.918197 ESP Fit Center 2821 is at 5.144771 -3.284923 0.918197 ESP Fit Center 2822 is at 5.367779 -2.930007 0.918197 ESP Fit Center 2823 is at 5.506220 -2.534365 0.918197 ESP Fit Center 2824 is at 5.411150 -2.117837 0.512380 ESP Fit Center 2825 is at 5.360884 -1.703854 0.512380 ESP Fit Center 2826 is at 4.663963 -3.541484 0.512380 ESP Fit Center 2827 is at 4.976109 -3.264946 0.512380 ESP Fit Center 2828 is at 5.213005 -2.921743 0.512380 ESP Fit Center 2829 is at 5.360884 -2.531819 0.512380 ESP Fit Center 2830 is at -2.290825 0.686615 2.350673 ESP Fit Center 2831 is at -1.874070 0.686615 2.314211 ESP Fit Center 2832 is at -2.082448 1.047536 2.314211 ESP Fit Center 2833 is at -2.499203 1.047536 2.314211 ESP Fit Center 2834 is at -2.707581 0.686615 2.314211 ESP Fit Center 2835 is at -2.499203 0.325694 2.314211 ESP Fit Center 2836 is at -2.082448 0.325694 2.314211 ESP Fit Center 2837 is at -1.880401 1.397490 2.205935 ESP Fit Center 2838 is at -2.290825 1.507463 2.205935 ESP Fit Center 2839 is at -2.701250 1.397490 2.205935 ESP Fit Center 2840 is at -3.001701 1.097039 2.205935 ESP Fit Center 2841 is at -3.111674 0.686615 2.205935 ESP Fit Center 2842 is at -2.082448 1.868384 2.029134 ESP Fit Center 2843 is at -2.499203 1.868384 2.029134 ESP Fit Center 2844 is at -2.890825 1.725845 2.029134 ESP Fit Center 2845 is at -3.210079 1.457960 2.029134 ESP Fit Center 2846 is at -3.418457 1.097039 2.029134 ESP Fit Center 2847 is at -3.490825 0.686615 2.029134 ESP Fit Center 2848 is at -2.396102 2.225709 1.789179 ESP Fit Center 2849 is at -2.807441 2.140231 1.789179 ESP Fit Center 2850 is at -3.180465 1.946946 1.789179 ESP Fit Center 2851 is at -3.487508 1.660188 1.789179 ESP Fit Center 2852 is at -3.705798 1.301224 1.789179 ESP Fit Center 2853 is at -2.818115 2.447885 1.493363 ESP Fit Center 2854 is at -3.210079 2.278808 1.493363 ESP Fit Center 2855 is at -3.552485 2.023896 1.493363 ESP Fit Center 2856 is at -3.826875 1.696891 1.493363 ESP Fit Center 2857 is at -2.811797 2.698725 1.150673 ESP Fit Center 2858 is at -3.206168 2.552666 1.150673 ESP Fit Center 2859 is at -3.563064 2.330211 1.150673 ESP Fit Center 2860 is at -3.028449 2.817839 0.771521 ESP Fit Center 2861 is at -3.418457 2.639729 0.771521 ESP Fit Center 2862 is at -3.219755 2.859954 0.367428 ESP Fit Center 2863 is at -3.490825 2.765076 -0.049327 ESP Fit Center 2864 is at -3.219755 2.859954 -0.466083 ESP Fit Center 2865 is at -3.028449 2.817839 -0.870176 ESP Fit Center 2866 is at -3.418457 2.639729 -0.870176 ESP Fit Center 2867 is at -2.811797 2.698725 -1.249327 ESP Fit Center 2868 is at -3.206168 2.552666 -1.249327 ESP Fit Center 2869 is at -2.397725 2.522011 -1.592017 ESP Fit Center 2870 is at -2.818115 2.447885 -1.592017 ESP Fit Center 2871 is at -3.210079 2.278808 -1.592017 ESP Fit Center 2872 is at -2.396102 2.225709 -1.887834 ESP Fit Center 2873 is at -2.807441 2.140231 -1.887834 ESP Fit Center 2874 is at -3.180465 1.946946 -1.887834 ESP Fit Center 2875 is at -3.487508 1.660188 -1.887834 ESP Fit Center 2876 is at -1.690825 1.725845 -2.127788 ESP Fit Center 2877 is at -2.082448 1.868384 -2.127788 ESP Fit Center 2878 is at -2.499203 1.868384 -2.127788 ESP Fit Center 2879 is at -2.890825 1.725845 -2.127788 ESP Fit Center 2880 is at -3.210079 1.457960 -2.127788 ESP Fit Center 2881 is at -3.418457 1.097039 -2.127788 ESP Fit Center 2882 is at -3.490825 0.686615 -2.127788 ESP Fit Center 2883 is at -1.690825 -0.352616 -2.127788 ESP Fit Center 2884 is at -1.880401 1.397490 -2.304590 ESP Fit Center 2885 is at -2.290825 1.507463 -2.304590 ESP Fit Center 2886 is at -2.701250 1.397490 -2.304590 ESP Fit Center 2887 is at -3.001701 1.097039 -2.304590 ESP Fit Center 2888 is at -3.111674 0.686615 -2.304590 ESP Fit Center 2889 is at -3.001701 0.276191 -2.304590 ESP Fit Center 2890 is at -2.290825 -0.134234 -2.304590 ESP Fit Center 2891 is at -1.880401 -0.024261 -2.304590 ESP Fit Center 2892 is at -1.579950 0.276191 -2.304590 ESP Fit Center 2893 is at -1.874070 0.686615 -2.412866 ESP Fit Center 2894 is at -2.082448 1.047536 -2.412866 ESP Fit Center 2895 is at -2.499203 1.047536 -2.412866 ESP Fit Center 2896 is at -2.707581 0.686615 -2.412866 ESP Fit Center 2897 is at -2.499203 0.325694 -2.412866 ESP Fit Center 2898 is at -2.082448 0.325694 -2.412866 ESP Fit Center 2899 is at -2.290825 0.686615 -2.449327 ESP Fit Center 2900 is at 4.077921 2.457818 1.938237 ESP Fit Center 2901 is at 4.697358 2.087817 1.796236 ESP Fit Center 2902 is at 4.585749 2.504346 1.796236 ESP Fit Center 2903 is at 4.280829 2.809266 1.796236 ESP Fit Center 2904 is at 3.864301 2.920874 1.796236 ESP Fit Center 2905 is at 5.061401 2.087817 1.567492 ESP Fit Center 2906 is at 4.989207 2.497250 1.567492 ESP Fit Center 2907 is at 4.781333 2.857299 1.567492 ESP Fit Center 2908 is at 4.462851 3.124537 1.567492 ESP Fit Center 2909 is at 4.072175 3.266731 1.567492 ESP Fit Center 2910 is at 3.656426 3.266731 1.567492 ESP Fit Center 2911 is at 4.989207 1.678385 1.567492 ESP Fit Center 2912 is at 5.365417 2.087817 1.263476 ESP Fit Center 2913 is at 5.304611 2.510731 1.263476 ESP Fit Center 2914 is at 5.127120 2.899382 1.263476 ESP Fit Center 2915 is at 4.847323 3.222285 1.263476 ESP Fit Center 2916 is at 4.487887 3.453281 1.263476 ESP Fit Center 2917 is at 4.077932 3.573655 1.263476 ESP Fit Center 2918 is at 3.650670 3.573655 1.263476 ESP Fit Center 2919 is at 3.240714 3.453281 1.263476 ESP Fit Center 2920 is at 5.304611 1.664904 1.263476 ESP Fit Center 2921 is at 5.594161 2.087817 0.899433 ESP Fit Center 2922 is at 5.543894 2.501800 0.899433 ESP Fit Center 2923 is at 5.396016 2.891723 0.899433 ESP Fit Center 2924 is at 5.159120 3.234927 0.899433 ESP Fit Center 2925 is at 4.846973 3.511464 0.899433 ESP Fit Center 2926 is at 4.477718 3.705265 0.899433 ESP Fit Center 2927 is at 4.072812 3.805065 0.899433 ESP Fit Center 2928 is at 3.655789 3.805065 0.899433 ESP Fit Center 2929 is at 3.250884 3.705265 0.899433 ESP Fit Center 2930 is at 5.396016 1.283911 0.899433 ESP Fit Center 2931 is at 5.543894 1.673835 0.899433 ESP Fit Center 2932 is at 5.736162 2.087817 0.493616 ESP Fit Center 2933 is at 5.689231 2.504346 0.493616 ESP Fit Center 2934 is at 5.550790 2.899988 0.493616 ESP Fit Center 2935 is at 5.327781 3.254904 0.493616 ESP Fit Center 2936 is at 5.031387 3.551298 0.493616 ESP Fit Center 2937 is at 4.676471 3.774306 0.493616 ESP Fit Center 2938 is at 4.280829 3.912747 0.493616 ESP Fit Center 2939 is at 3.864301 3.959679 0.493616 ESP Fit Center 2940 is at 3.447772 3.912747 0.493616 ESP Fit Center 2941 is at 5.550790 1.275647 0.493616 ESP Fit Center 2942 is at 5.689231 1.671289 0.493616 ESP Fit Center 2943 is at 5.784301 2.087817 0.066376 ESP Fit Center 2944 is at 5.739412 2.500561 0.066376 ESP Fit Center 2945 is at 5.606846 2.894004 0.066376 ESP Fit Center 2946 is at 5.392799 3.249752 0.066376 ESP Fit Center 2947 is at 5.107282 3.551168 0.066376 ESP Fit Center 2948 is at 4.763645 3.784160 0.066376 ESP Fit Center 2949 is at 4.377955 3.937833 0.066376 ESP Fit Center 2950 is at 3.968247 4.005001 0.066376 ESP Fit Center 2951 is at 3.553679 3.982524 0.066376 ESP Fit Center 2952 is at 5.606846 1.281630 0.066376 ESP Fit Center 2953 is at 5.739412 1.675074 0.066376 ESP Fit Center 2954 is at 5.736162 2.087817 -0.360864 ESP Fit Center 2955 is at 5.689231 2.504346 -0.360864 ESP Fit Center 2956 is at 5.550790 2.899988 -0.360864 ESP Fit Center 2957 is at 5.327781 3.254904 -0.360864 ESP Fit Center 2958 is at 5.031387 3.551298 -0.360864 ESP Fit Center 2959 is at 4.676471 3.774306 -0.360864 ESP Fit Center 2960 is at 4.280829 3.912747 -0.360864 ESP Fit Center 2961 is at 3.864301 3.959679 -0.360864 ESP Fit Center 2962 is at 3.447772 3.912747 -0.360864 ESP Fit Center 2963 is at 5.550790 1.275647 -0.360864 ESP Fit Center 2964 is at 5.689231 1.671289 -0.360864 ESP Fit Center 2965 is at 5.594161 2.087817 -0.766681 ESP Fit Center 2966 is at 5.543894 2.501800 -0.766681 ESP Fit Center 2967 is at 5.396016 2.891723 -0.766681 ESP Fit Center 2968 is at 5.159120 3.234927 -0.766681 ESP Fit Center 2969 is at 4.846973 3.511464 -0.766681 ESP Fit Center 2970 is at 4.477718 3.705265 -0.766681 ESP Fit Center 2971 is at 4.072812 3.805065 -0.766681 ESP Fit Center 2972 is at 3.655789 3.805065 -0.766681 ESP Fit Center 2973 is at 3.250884 3.705265 -0.766681 ESP Fit Center 2974 is at 5.396016 1.283911 -0.766681 ESP Fit Center 2975 is at 5.543894 1.673835 -0.766681 ESP Fit Center 2976 is at 5.365417 2.087817 -1.130725 ESP Fit Center 2977 is at 5.304611 2.510731 -1.130725 ESP Fit Center 2978 is at 5.127120 2.899382 -1.130725 ESP Fit Center 2979 is at 4.847323 3.222285 -1.130725 ESP Fit Center 2980 is at 4.487887 3.453281 -1.130725 ESP Fit Center 2981 is at 4.077932 3.573655 -1.130725 ESP Fit Center 2982 is at 3.650670 3.573655 -1.130725 ESP Fit Center 2983 is at 3.240714 3.453281 -1.130725 ESP Fit Center 2984 is at 5.304611 1.664904 -1.130725 ESP Fit Center 2985 is at 5.061401 2.087817 -1.434741 ESP Fit Center 2986 is at 4.989207 2.497250 -1.434741 ESP Fit Center 2987 is at 4.781333 2.857299 -1.434741 ESP Fit Center 2988 is at 4.462851 3.124537 -1.434741 ESP Fit Center 2989 is at 4.072175 3.266731 -1.434741 ESP Fit Center 2990 is at 3.656426 3.266731 -1.434741 ESP Fit Center 2991 is at 4.989207 1.678385 -1.434741 ESP Fit Center 2992 is at 4.697358 2.087817 -1.663484 ESP Fit Center 2993 is at 4.585749 2.504346 -1.663484 ESP Fit Center 2994 is at 4.280829 2.809266 -1.663484 ESP Fit Center 2995 is at 3.864301 2.920874 -1.663484 ESP Fit Center 2996 is at -1.257662 3.645120 1.726667 ESP Fit Center 2997 is at -1.674191 3.533511 1.726667 ESP Fit Center 2998 is at -1.979111 3.228591 1.726667 ESP Fit Center 2999 is at -2.090719 2.812063 1.726667 ESP Fit Center 3000 is at -1.049788 3.990977 1.497923 ESP Fit Center 3001 is at -1.465537 3.990977 1.497923 ESP Fit Center 3002 is at -1.856213 3.848782 1.497923 ESP Fit Center 3003 is at -2.174694 3.581544 1.497923 ESP Fit Center 3004 is at -2.382569 3.221495 1.497923 ESP Fit Center 3005 is at -2.454763 2.812063 1.497923 ESP Fit Center 3006 is at -1.044031 4.297900 1.193907 ESP Fit Center 3007 is at -1.471294 4.297900 1.193907 ESP Fit Center 3008 is at -1.881249 4.177527 1.193907 ESP Fit Center 3009 is at -2.240685 3.946531 1.193907 ESP Fit Center 3010 is at -2.520482 3.623628 1.193907 ESP Fit Center 3011 is at -2.697973 3.234976 1.193907 ESP Fit Center 3012 is at -2.758779 2.812063 1.193907 ESP Fit Center 3013 is at -1.049151 4.529311 0.829863 ESP Fit Center 3014 is at -1.466174 4.529311 0.829863 ESP Fit Center 3015 is at -1.871079 4.429510 0.829863 ESP Fit Center 3016 is at -2.240335 4.235710 0.829863 ESP Fit Center 3017 is at -2.552481 3.959173 0.829863 ESP Fit Center 3018 is at -2.789378 3.615969 0.829863 ESP Fit Center 3019 is at -2.937256 3.226046 0.829863 ESP Fit Center 3020 is at -2.987523 2.812063 0.829863 ESP Fit Center 3021 is at -1.257662 4.683925 0.424047 ESP Fit Center 3022 is at -1.674191 4.636993 0.424047 ESP Fit Center 3023 is at -2.069833 4.498552 0.424047 ESP Fit Center 3024 is at -2.424749 4.275543 0.424047 ESP Fit Center 3025 is at -2.721143 3.979150 0.424047 ESP Fit Center 3026 is at -2.944151 3.624233 0.424047 ESP Fit Center 3027 is at -3.082592 3.228591 0.424047 ESP Fit Center 3028 is at -1.153716 4.729247 -0.003194 ESP Fit Center 3029 is at -1.568284 4.706770 -0.003194 ESP Fit Center 3030 is at -1.968328 4.595698 -0.003194 ESP Fit Center 3031 is at -2.335142 4.401226 -0.003194 ESP Fit Center 3032 is at -2.651574 4.132446 -0.003194 ESP Fit Center 3033 is at -2.902828 3.801926 -0.003194 ESP Fit Center 3034 is at -3.077156 3.425122 -0.003194 ESP Fit Center 3035 is at -3.166407 3.019652 -0.003194 ESP Fit Center 3036 is at -1.257662 4.683925 -0.430434 ESP Fit Center 3037 is at -1.674191 4.636993 -0.430434 ESP Fit Center 3038 is at -2.069833 4.498552 -0.430434 ESP Fit Center 3039 is at -2.424749 4.275543 -0.430434 ESP Fit Center 3040 is at -2.721143 3.979150 -0.430434 ESP Fit Center 3041 is at -2.944151 3.624233 -0.430434 ESP Fit Center 3042 is at -3.082592 3.228591 -0.430434 ESP Fit Center 3043 is at -1.049151 4.529311 -0.836250 ESP Fit Center 3044 is at -1.466174 4.529311 -0.836250 ESP Fit Center 3045 is at -1.871079 4.429510 -0.836250 ESP Fit Center 3046 is at -2.240335 4.235710 -0.836250 ESP Fit Center 3047 is at -2.552481 3.959173 -0.836250 ESP Fit Center 3048 is at -2.789378 3.615969 -0.836250 ESP Fit Center 3049 is at -2.937256 3.226046 -0.836250 ESP Fit Center 3050 is at -1.044031 4.297900 -1.200294 ESP Fit Center 3051 is at -1.471294 4.297900 -1.200294 ESP Fit Center 3052 is at -1.881249 4.177527 -1.200294 ESP Fit Center 3053 is at -2.240685 3.946531 -1.200294 ESP Fit Center 3054 is at -2.520482 3.623628 -1.200294 ESP Fit Center 3055 is at -2.697973 3.234976 -1.200294 ESP Fit Center 3056 is at -2.758779 2.812063 -1.200294 ESP Fit Center 3057 is at -1.049788 3.990977 -1.504310 ESP Fit Center 3058 is at -1.465537 3.990977 -1.504310 ESP Fit Center 3059 is at -1.856213 3.848782 -1.504310 ESP Fit Center 3060 is at -2.174694 3.581544 -1.504310 ESP Fit Center 3061 is at -2.382569 3.221495 -1.504310 ESP Fit Center 3062 is at -2.454763 2.812063 -1.504310 ESP Fit Center 3063 is at -1.257662 3.645120 -1.733054 ESP Fit Center 3064 is at -1.674191 3.533511 -1.733054 ESP Fit Center 3065 is at -1.979111 3.228591 -1.733054 ESP Fit Center 3066 is at -2.090719 2.812063 -1.733054 ESP Fit Center 3067 is at 1.001524 3.774864 2.276350 ESP Fit Center 3068 is at 1.413123 3.774864 2.238210 ESP Fit Center 3069 is at 1.207324 4.131319 2.238210 ESP Fit Center 3070 is at 0.795725 4.131319 2.238210 ESP Fit Center 3071 is at 0.589925 3.774864 2.238210 ESP Fit Center 3072 is at 1.207324 3.418409 2.238210 ESP Fit Center 3073 is at 1.810706 3.774864 2.125088 ESP Fit Center 3074 is at 1.702296 4.179455 2.125088 ESP Fit Center 3075 is at 1.406115 4.475636 2.125088 ESP Fit Center 3076 is at 1.001524 4.584046 2.125088 ESP Fit Center 3077 is at 0.596934 4.475636 2.125088 ESP Fit Center 3078 is at 0.300753 4.179455 2.125088 ESP Fit Center 3079 is at 0.192343 3.774864 2.125088 ESP Fit Center 3080 is at 1.702296 3.370274 2.125088 ESP Fit Center 3081 is at 2.180732 3.774864 1.940837 ESP Fit Center 3082 is at 2.101103 4.200843 1.940837 ESP Fit Center 3083 is at 1.872970 4.569292 1.940837 ESP Fit Center 3084 is at 1.527143 4.830448 1.940837 ESP Fit Center 3085 is at 1.110328 4.949042 1.940837 ESP Fit Center 3086 is at 0.678819 4.909057 1.940837 ESP Fit Center 3087 is at 0.290893 4.715893 1.940837 ESP Fit Center 3088 is at -0.001059 4.395637 1.940837 ESP Fit Center 3089 is at -0.157605 3.991543 1.940837 ESP Fit Center 3090 is at 2.101103 3.348885 1.940837 ESP Fit Center 3091 is at 2.510603 3.774864 1.691730 ESP Fit Center 3092 is at 2.449474 4.200021 1.691730 ESP Fit Center 3093 is at 2.271042 4.590734 1.691730 ESP Fit Center 3094 is at 1.989760 4.915350 1.691730 ESP Fit Center 3095 is at 1.628418 5.147570 1.691730 ESP Fit Center 3096 is at 1.216289 5.268582 1.691730 ESP Fit Center 3097 is at 0.786760 5.268582 1.691730 ESP Fit Center 3098 is at 0.374631 5.147570 1.691730 ESP Fit Center 3099 is at 0.013288 4.915350 1.691730 ESP Fit Center 3100 is at -0.267993 4.590734 1.691730 ESP Fit Center 3101 is at -0.446426 4.200021 1.691730 ESP Fit Center 3102 is at 2.449474 3.349708 1.691730 ESP Fit Center 3103 is at 2.789083 3.774864 1.386252 ESP Fit Center 3104 is at 2.740899 4.187104 1.386252 ESP Fit Center 3105 is at 2.598945 4.577119 1.386252 ESP Fit Center 3106 is at 2.370874 4.923885 1.386252 ESP Fit Center 3107 is at 2.068980 5.208706 1.386252 ESP Fit Center 3108 is at 1.709540 5.416229 1.386252 ESP Fit Center 3109 is at 1.311931 5.535266 1.386252 ESP Fit Center 3110 is at 0.897587 5.559399 1.386252 ESP Fit Center 3111 is at 0.488847 5.487327 1.386252 ESP Fit Center 3112 is at 0.107745 5.322935 1.386252 ESP Fit Center 3113 is at -0.225173 5.075087 1.386252 ESP Fit Center 3114 is at -0.491959 4.757144 1.386252 ESP Fit Center 3115 is at -0.678231 4.386245 1.386252 ESP Fit Center 3116 is at 2.740899 3.362625 1.386252 ESP Fit Center 3117 is at 3.006690 3.774864 1.034804 ESP Fit Center 3118 is at 2.962872 4.191762 1.034804 ESP Fit Center 3119 is at 2.833334 4.590439 1.034804 ESP Fit Center 3120 is at 2.623738 4.953471 1.034804 ESP Fit Center 3121 is at 2.343242 5.264993 1.034804 ESP Fit Center 3122 is at 2.004107 5.511389 1.034804 ESP Fit Center 3123 is at 1.621155 5.681890 1.034804 ESP Fit Center 3124 is at 1.211121 5.769046 1.034804 ESP Fit Center 3125 is at 0.791927 5.769046 1.034804 ESP Fit Center 3126 is at 0.381894 5.681890 1.034804 ESP Fit Center 3127 is at -0.001059 5.511389 1.034804 ESP Fit Center 3128 is at -0.340193 5.264993 1.034804 ESP Fit Center 3129 is at -0.620689 4.953471 1.034804 ESP Fit Center 3130 is at -0.830286 4.590439 1.034804 ESP Fit Center 3131 is at 3.156014 3.774864 0.649355 ESP Fit Center 3132 is at 3.114616 4.195184 0.649355 ESP Fit Center 3133 is at 2.992013 4.599352 0.649355 ESP Fit Center 3134 is at 2.792917 4.971834 0.649355 ESP Fit Center 3135 is at 2.524978 5.298318 0.649355 ESP Fit Center 3136 is at 2.198495 5.566257 0.649355 ESP Fit Center 3137 is at 1.826012 5.765353 0.649355 ESP Fit Center 3138 is at 1.421844 5.887956 0.649355 ESP Fit Center 3139 is at 1.001524 5.929354 0.649355 ESP Fit Center 3140 is at 0.581204 5.887956 0.649355 ESP Fit Center 3141 is at 0.177037 5.765353 0.649355 ESP Fit Center 3142 is at -0.195446 5.566257 0.649355 ESP Fit Center 3143 is at -0.521930 5.298318 0.649355 ESP Fit Center 3144 is at -0.789868 4.971834 0.649355 ESP Fit Center 3145 is at -0.988964 4.599352 0.649355 ESP Fit Center 3146 is at 3.191662 4.196979 0.243031 ESP Fit Center 3147 is at 3.072198 4.603837 0.243031 ESP Fit Center 3148 is at 2.877894 4.980734 0.243031 ESP Fit Center 3149 is at 2.615773 5.314047 0.243031 ESP Fit Center 3150 is at 2.295309 5.591731 0.243031 ESP Fit Center 3151 is at 1.928084 5.803748 0.243031 ESP Fit Center 3152 is at 1.527372 5.942436 0.243031 ESP Fit Center 3153 is at 1.107653 6.002782 0.243031 ESP Fit Center 3154 is at 0.684099 5.982606 0.243031 ESP Fit Center 3155 is at 0.272017 5.882636 0.243031 ESP Fit Center 3156 is at -0.113698 5.706486 0.243031 ESP Fit Center 3157 is at -0.459106 5.460522 0.243031 ESP Fit Center 3158 is at -0.751724 5.153634 0.243031 ESP Fit Center 3159 is at -0.980974 4.796913 0.243031 ESP Fit Center 3160 is at 3.191662 4.196979 -0.170331 ESP Fit Center 3161 is at 3.072198 4.603837 -0.170331 ESP Fit Center 3162 is at 2.877894 4.980734 -0.170331 ESP Fit Center 3163 is at 2.615773 5.314047 -0.170331 ESP Fit Center 3164 is at 2.295309 5.591731 -0.170331 ESP Fit Center 3165 is at 1.928084 5.803748 -0.170331 ESP Fit Center 3166 is at 1.527372 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Fit Center 3185 is at -0.195446 5.566257 -0.576655 ESP Fit Center 3186 is at -0.521930 5.298318 -0.576655 ESP Fit Center 3187 is at -0.789868 4.971834 -0.576655 ESP Fit Center 3188 is at 3.006690 3.774864 -0.962104 ESP Fit Center 3189 is at 2.962872 4.191762 -0.962104 ESP Fit Center 3190 is at 2.833334 4.590439 -0.962104 ESP Fit Center 3191 is at 2.623738 4.953471 -0.962104 ESP Fit Center 3192 is at 2.343242 5.264993 -0.962104 ESP Fit Center 3193 is at 2.004107 5.511389 -0.962104 ESP Fit Center 3194 is at 1.621155 5.681890 -0.962104 ESP Fit Center 3195 is at 1.211121 5.769046 -0.962104 ESP Fit Center 3196 is at 0.791927 5.769046 -0.962104 ESP Fit Center 3197 is at 0.381894 5.681890 -0.962104 ESP Fit Center 3198 is at -0.001059 5.511389 -0.962104 ESP Fit Center 3199 is at -0.340193 5.264993 -0.962104 ESP Fit Center 3200 is at -0.620689 4.953471 -0.962104 ESP Fit Center 3201 is at -0.830286 4.590439 -0.962104 ESP Fit Center 3202 is at 2.789083 3.774864 -1.313551 ESP Fit Center 3203 is at 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3240 is at 1.406115 4.475636 -2.052388 ESP Fit Center 3241 is at 1.001524 4.584046 -2.052388 ESP Fit Center 3242 is at 0.596934 4.475636 -2.052388 ESP Fit Center 3243 is at 0.300753 4.179455 -2.052388 ESP Fit Center 3244 is at 0.192343 3.774864 -2.052388 ESP Fit Center 3245 is at 1.413123 3.774864 -2.165509 ESP Fit Center 3246 is at 1.207324 4.131319 -2.165509 ESP Fit Center 3247 is at 0.795725 4.131319 -2.165509 ESP Fit Center 3248 is at 0.589925 3.774864 -2.165509 ESP Fit Center 3249 is at 1.001524 3.774864 -2.203650 ESP Fit Center 3250 is at -2.754497 -0.509644 2.425758 ESP Fit Center 3251 is at -2.337742 -0.509644 2.389296 ESP Fit Center 3252 is at -2.546119 -0.148723 2.389296 ESP Fit Center 3253 is at -2.962875 -0.148723 2.389296 ESP Fit Center 3254 is at -3.171253 -0.509644 2.389296 ESP Fit Center 3255 is at -2.962875 -0.870565 2.389296 ESP Fit Center 3256 is at -2.546119 -0.870565 2.389296 ESP Fit Center 3257 is at -1.933649 -0.509644 2.281020 ESP Fit Center 3258 is at -2.043622 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0.299823 ESP Fit Center 3385 is at -6.266525 2.309922 -0.116933 ESP Fit Center 3386 is at -6.609216 2.069967 -0.116933 ESP Fit Center 3387 is at -6.905032 1.774151 -0.116933 ESP Fit Center 3388 is at -7.144986 1.431461 -0.116933 ESP Fit Center 3389 is at -7.321788 1.052309 -0.116933 ESP Fit Center 3390 is at -7.430064 0.648216 -0.116933 ESP Fit Center 3391 is at -7.466525 0.231461 -0.116933 ESP Fit Center 3392 is at -7.430064 -0.185295 -0.116933 ESP Fit Center 3393 is at -7.144986 -0.968539 -0.116933 ESP Fit Center 3394 is at -6.905032 -1.311229 -0.116933 ESP Fit Center 3395 is at -6.368592 2.204007 -0.533688 ESP Fit Center 3396 is at -6.699879 1.939814 -0.533688 ESP Fit Center 3397 is at -6.978668 1.620714 -0.533688 ESP Fit Center 3398 is at -7.196000 1.256962 -0.533688 ESP Fit Center 3399 is at -6.194156 2.184575 -0.937781 ESP Fit Center 3400 is at -6.543408 1.935874 -0.937781 ESP Fit Center 3401 is at -6.839281 1.625571 -0.937781 ESP Fit Center 3402 is at -5.981867 2.097513 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ESP Fit Center 3421 is at -3.599597 -2.930577 2.208182 ESP Fit Center 3422 is at -3.391219 -2.569656 2.208182 ESP Fit Center 3423 is at -2.976160 -2.159232 1.968227 ESP Fit Center 3424 is at -4.204980 -3.669655 1.968227 ESP Fit Center 3425 is at -4.199597 -3.969808 1.672411 ESP Fit Center 3426 is at -5.039822 -4.171342 1.329721 ESP Fit Center 3427 is at -4.624122 -4.235025 1.329721 ESP Fit Center 3428 is at -5.256474 -4.290457 0.950569 ESP Fit Center 3429 is at -4.839807 -4.391539 0.950569 ESP Fit Center 3430 is at -6.152203 -3.867586 0.546476 ESP Fit Center 3431 is at -5.820916 -4.131778 0.546476 ESP Fit Center 3432 is at -5.447780 -4.332571 0.546476 ESP Fit Center 3433 is at -5.044787 -4.463512 0.546476 ESP Fit Center 3434 is at -4.624890 -4.520391 0.546476 ESP Fit Center 3435 is at -6.882389 -1.742476 0.129721 ESP Fit Center 3436 is at -6.918850 -2.159232 0.129721 ESP Fit Center 3437 is at -6.882389 -2.575988 0.129721 ESP Fit Center 3438 is at -6.774112 -2.980080 0.129721 ESP Fit Center 3439 is at -6.597311 -3.359232 0.129721 ESP Fit Center 3440 is at -6.357357 -3.701922 0.129721 ESP Fit Center 3441 is at -6.061540 -3.997739 0.129721 ESP Fit Center 3442 is at -5.718850 -4.237693 0.129721 ESP Fit Center 3443 is at -5.339698 -4.414494 0.129721 ESP Fit Center 3444 is at -4.935606 -4.522771 0.129721 ESP Fit Center 3445 is at -6.797213 -1.530444 -0.287035 ESP Fit Center 3446 is at -5.447780 -4.332571 -0.287035 ESP Fit Center 3447 is at -5.044787 -4.463512 -0.287035 ESP Fit Center 3448 is at -4.624890 -4.520391 -0.287035 ESP Fit Center 3449 is at -4.839807 -4.391539 -0.691128 ESP Fit Center 3450 is at -4.411540 -4.411940 -0.691128 ESP Fit Center 3451 is at -4.204113 -4.213725 -1.070279 ESP Fit Center 3452 is at -2.976160 -2.159232 -1.708786 ESP Fit Center 3453 is at -3.809112 -3.528964 -1.708786 ESP Fit Center 3454 is at -3.465882 -3.286685 -1.708786 ESP Fit Center 3455 is at -3.200746 -2.960789 -1.708786 ESP Fit Center 3456 is at -3.033367 -2.575445 -1.708786 ESP Fit Center 3457 is at -3.318850 -2.159232 -1.948740 ESP Fit Center 3458 is at -3.599597 -2.930577 -1.948740 ESP Fit Center 3459 is at -3.391219 -2.569656 -1.948740 ESP Fit Center 3460 is at -3.698002 -2.159232 -2.125542 ESP Fit Center 3461 is at -7.388037 -0.399420 -0.130701 ESP Fit Center 3462 is at -7.240159 -0.789344 -0.130701 ESP Fit Center 3463 is at -7.394933 0.826733 -0.536518 ESP Fit Center 3464 is at -7.533374 0.431091 -0.536518 ESP Fit Center 3465 is at -7.580305 0.014562 -0.536518 ESP Fit Center 3466 is at -7.533374 -0.401966 -0.536518 ESP Fit Center 3467 is at -7.394933 -0.797608 -0.536518 ESP Fit Center 3468 is at -7.171924 -1.152524 -0.536518 ESP Fit Center 3469 is at -6.875530 -1.448918 -0.536518 ESP Fit Center 3470 is at -7.102355 1.334945 -0.963758 ESP Fit Center 3471 is at -7.353609 1.004426 -0.963758 ESP Fit Center 3472 is at -7.527938 0.627621 -0.963758 ESP Fit Center 3473 is at -7.617189 0.222151 -0.963758 ESP Fit Center 3474 is at -7.617189 -0.193026 -0.963758 ESP Fit Center 3475 is at -7.527938 -0.598497 -0.963758 ESP Fit Center 3476 is at -7.353609 -0.975301 -0.963758 ESP Fit Center 3477 is at -7.102355 -1.305821 -0.963758 ESP Fit Center 3478 is at -6.520614 1.701051 -1.390998 ESP Fit Center 3479 is at -6.875530 1.478043 -1.390998 ESP Fit Center 3480 is at -7.171924 1.181649 -1.390998 ESP Fit Center 3481 is at -7.394933 0.826733 -1.390998 ESP Fit Center 3482 is at -7.533374 0.431091 -1.390998 ESP Fit Center 3483 is at -7.580305 0.014562 -1.390998 ESP Fit Center 3484 is at -7.533374 -0.401966 -1.390998 ESP Fit Center 3485 is at -7.394933 -0.797608 -1.390998 ESP Fit Center 3486 is at -7.171924 -1.152524 -1.390998 ESP Fit Center 3487 is at -6.875530 -1.448918 -1.390998 ESP Fit Center 3488 is at -5.916955 1.731810 -1.796815 ESP Fit Center 3489 is at -6.321861 1.632010 -1.796815 ESP Fit Center 3490 is at -6.691116 1.438209 -1.796815 ESP Fit Center 3491 is at -7.003263 1.161672 -1.796815 ESP Fit Center 3492 is at -7.240159 0.818468 -1.796815 ESP Fit Center 3493 is at -7.388037 0.428545 -1.796815 ESP Fit Center 3494 is at -7.438304 0.014562 -1.796815 ESP Fit Center 3495 is at -7.388037 -0.399420 -1.796815 ESP Fit Center 3496 is at -7.240159 -0.789344 -1.796815 ESP Fit Center 3497 is at -7.003263 -1.132547 -1.796815 ESP Fit Center 3498 is at -6.691116 -1.409085 -1.796815 ESP Fit Center 3499 is at -5.494813 1.500400 -2.160858 ESP Fit Center 3500 is at -5.922075 1.500400 -2.160858 ESP Fit Center 3501 is at -6.332030 1.380026 -2.160858 ESP Fit Center 3502 is at -6.691466 1.149030 -2.160858 ESP Fit Center 3503 is at -6.971263 0.826127 -2.160858 ESP Fit Center 3504 is at -7.148754 0.437476 -2.160858 ESP Fit Center 3505 is at -7.209560 0.014562 -2.160858 ESP Fit Center 3506 is at -7.148754 -0.408351 -2.160858 ESP Fit Center 3507 is at -6.971263 -0.797003 -2.160858 ESP Fit Center 3508 is at -6.691466 -1.119906 -2.160858 ESP Fit Center 3509 is at -6.332030 -1.350901 -2.160858 ESP Fit Center 3510 is at -4.511343 0.014562 -2.464874 ESP Fit Center 3511 is at -4.583537 0.423995 -2.464874 ESP Fit Center 3512 is at -4.791412 0.784044 -2.464874 ESP Fit Center 3513 is at -5.109893 1.051282 -2.464874 ESP Fit Center 3514 is at -5.500569 1.193476 -2.464874 ESP Fit Center 3515 is at -5.916318 1.193476 -2.464874 ESP Fit Center 3516 is at -6.306994 1.051282 -2.464874 ESP Fit Center 3517 is at -6.625476 0.784044 -2.464874 ESP Fit Center 3518 is at -6.833350 0.423995 -2.464874 ESP Fit Center 3519 is at -6.905544 0.014562 -2.464874 ESP Fit Center 3520 is at -6.833350 -0.394870 -2.464874 ESP Fit Center 3521 is at -6.625476 -0.754919 -2.464874 ESP Fit Center 3522 is at -6.306994 -1.022157 -2.464874 ESP Fit Center 3523 is at -5.916318 -1.164351 -2.464874 ESP Fit Center 3524 is at -5.500569 -1.164351 -2.464874 ESP Fit Center 3525 is at -5.109893 -1.022157 -2.464874 ESP Fit Center 3526 is at -4.791412 -0.754919 -2.464874 ESP Fit Center 3527 is at -4.583537 -0.394870 -2.464874 ESP Fit Center 3528 is at -4.875387 0.014562 -2.693618 ESP Fit Center 3529 is at -4.986995 0.431091 -2.693618 ESP Fit Center 3530 is at -5.291915 0.736011 -2.693618 ESP Fit Center 3531 is at -5.708444 0.847619 -2.693618 ESP Fit Center 3532 is at -6.124972 0.736011 -2.693618 ESP Fit Center 3533 is at -6.429892 0.431091 -2.693618 ESP Fit Center 3534 is at -6.541500 0.014562 -2.693618 ESP Fit Center 3535 is at -6.429892 -0.401966 -2.693618 ESP Fit Center 3536 is at -6.124972 -0.706886 -2.693618 ESP Fit Center 3537 is at -5.708444 -0.818495 -2.693618 ESP Fit Center 3538 is at -5.291915 -0.706886 -2.693618 ESP Fit Center 3539 is at -4.986995 -0.401966 -2.693618 ESP Fit Center 3540 is at -5.281203 0.014562 -2.835620 ESP Fit Center 3541 is at -5.494824 0.384563 -2.835620 ESP Fit Center 3542 is at -5.922064 0.384563 -2.835620 ESP Fit Center 3543 is at -6.135684 0.014562 -2.835620 ESP Fit Center 3544 is at -5.922064 -0.355439 -2.835620 ESP Fit Center 3545 is at -5.494824 -0.355439 -2.835620 ESP Fit Center 3546 is at -5.708444 0.014562 -2.883758 ESP Fit Center 3547 is at -4.179530 1.910226 1.471926 ESP Fit Center 3548 is at -4.596058 2.021835 1.471926 ESP Fit Center 3549 is at -3.997508 2.225497 1.243183 ESP Fit Center 3550 is at -4.388184 2.367692 1.243183 ESP Fit Center 3551 is at -4.803933 2.367692 1.243183 ESP Fit Center 3552 is at -5.194609 2.225497 1.243183 ESP Fit Center 3553 is at -3.972472 2.554241 0.939167 ESP Fit Center 3554 is at -4.382427 2.674615 0.939167 ESP Fit Center 3555 is at -4.809690 2.674615 0.939167 ESP Fit Center 3556 is at -5.219645 2.554241 0.939167 ESP Fit Center 3557 is at -3.613386 2.612425 0.575123 ESP Fit Center 3558 is at -3.982642 2.806225 0.575123 ESP Fit Center 3559 is at -4.387547 2.906025 0.575123 ESP Fit Center 3560 is at -4.804570 2.906025 0.575123 ESP Fit Center 3561 is at -5.209475 2.806225 0.575123 ESP Fit Center 3562 is at -5.578731 2.612425 0.575123 ESP Fit Center 3563 is at -3.783888 2.875267 0.169306 ESP Fit Center 3564 is at -4.179530 3.013708 0.169306 ESP Fit Center 3565 is at -4.596058 3.060639 0.169306 ESP Fit Center 3566 is at -5.012587 3.013708 0.169306 ESP Fit Center 3567 is at -5.408229 2.875267 0.169306 ESP Fit Center 3568 is at -5.763145 2.652258 0.169306 ESP Fit Center 3569 is at -3.696714 2.885121 -0.257934 ESP Fit Center 3570 is at -4.082404 3.038794 -0.257934 ESP Fit Center 3571 is at -4.492112 3.105962 -0.257934 ESP Fit Center 3572 is at -4.906680 3.083485 -0.257934 ESP Fit Center 3573 is at -5.306724 2.972413 -0.257934 ESP Fit Center 3574 is at -5.673538 2.777941 -0.257934 ESP Fit Center 3575 is at -5.989970 2.509161 -0.257934 ESP Fit Center 3576 is at -3.783888 2.875267 -0.685174 ESP Fit Center 3577 is at -4.179530 3.013708 -0.685174 ESP Fit Center 3578 is at -4.596058 3.060639 -0.685174 ESP Fit Center 3579 is at -5.012587 3.013708 -0.685174 ESP Fit Center 3580 is at -5.408229 2.875267 -0.685174 ESP Fit Center 3581 is at -5.763145 2.652258 -0.685174 ESP Fit Center 3582 is at -6.059539 2.355864 -0.685174 ESP Fit Center 3583 is at -3.613386 2.612425 -1.090991 ESP Fit Center 3584 is at -3.982642 2.806225 -1.090991 ESP Fit Center 3585 is at -4.387547 2.906025 -1.090991 ESP Fit Center 3586 is at -4.804570 2.906025 -1.090991 ESP Fit Center 3587 is at -5.209475 2.806225 -1.090991 ESP Fit Center 3588 is at -5.578731 2.612425 -1.090991 ESP Fit Center 3589 is at -5.890877 2.335887 -1.090991 ESP Fit Center 3590 is at -3.613036 2.323246 -1.455034 ESP Fit Center 3591 is at -3.972472 2.554241 -1.455034 ESP Fit Center 3592 is at -4.382427 2.674615 -1.455034 ESP Fit Center 3593 is at -4.809690 2.674615 -1.455034 ESP Fit Center 3594 is at -5.219645 2.554241 -1.455034 ESP Fit Center 3595 is at -5.579081 2.323246 -1.455034 ESP Fit Center 3596 is at -3.679026 1.958259 -1.759050 ESP Fit Center 3597 is at -3.997508 2.225497 -1.759050 ESP Fit Center 3598 is at -4.388184 2.367692 -1.759050 ESP Fit Center 3599 is at -4.803933 2.367692 -1.759050 ESP Fit Center 3600 is at -5.194609 2.225497 -1.759050 ESP Fit Center 3601 is at -5.513091 1.958259 -1.759050 ESP Fit Center 3602 is at -3.763002 1.188778 -1.987794 ESP Fit Center 3603 is at -3.874610 1.605306 -1.987794 ESP Fit Center 3604 is at -4.179530 1.910226 -1.987794 ESP Fit Center 3605 is at -4.596058 2.021835 -1.987794 ESP Fit Center 3606 is at -5.012587 1.910226 -1.987794 ESP Fit Center 3607 is at -4.168818 1.188778 -2.129795 ESP Fit Center 3608 is at -4.382438 1.558779 -2.129795 ESP Fit Center 3609 is at -4.809679 1.558779 -2.129795 ESP Fit Center 3610 is at -5.674572 0.256810 2.701420 ESP Fit Center 3611 is at -5.247332 0.256810 2.653281 ESP Fit Center 3612 is at -5.460952 0.626811 2.653281 ESP Fit Center 3613 is at -5.888192 0.626811 2.653281 ESP Fit Center 3614 is at -6.101812 0.256810 2.653281 ESP Fit Center 3615 is at -5.888192 -0.113191 2.653281 ESP Fit Center 3616 is at -5.460952 -0.113191 2.653281 ESP Fit Center 3617 is at -4.841515 0.256810 2.511280 ESP Fit Center 3618 is at -4.953124 0.673339 2.511280 ESP Fit Center 3619 is at -5.258044 0.978259 2.511280 ESP Fit Center 3620 is at -5.674572 1.089867 2.511280 ESP Fit Center 3621 is at -6.091101 0.978259 2.511280 ESP Fit Center 3622 is at -6.396020 0.673339 2.511280 ESP Fit Center 3623 is at -6.507629 0.256810 2.511280 ESP Fit Center 3624 is at -6.396020 -0.159718 2.511280 ESP Fit Center 3625 is at -6.091101 -0.464638 2.511280 ESP Fit Center 3626 is at -5.674572 -0.576246 2.511280 ESP Fit Center 3627 is at -5.258044 -0.464638 2.511280 ESP Fit Center 3628 is at -4.953124 -0.159718 2.511280 ESP Fit Center 3629 is at -4.477472 0.256810 2.282536 ESP Fit Center 3630 is at -4.549666 0.666243 2.282536 ESP Fit Center 3631 is at -4.757540 1.026292 2.282536 ESP Fit Center 3632 is at -5.076022 1.293530 2.282536 ESP Fit Center 3633 is at -5.466698 1.435724 2.282536 ESP Fit Center 3634 is at -5.882446 1.435724 2.282536 ESP Fit Center 3635 is at -6.273122 1.293530 2.282536 ESP Fit Center 3636 is at -6.591604 1.026292 2.282536 ESP Fit Center 3637 is at -6.799479 0.666243 2.282536 ESP Fit Center 3638 is at -6.871673 0.256810 2.282536 ESP Fit Center 3639 is at -6.799479 -0.152622 2.282536 ESP Fit Center 3640 is at -6.591604 -0.512671 2.282536 ESP Fit Center 3641 is at -6.273122 -0.779909 2.282536 ESP Fit Center 3642 is at -5.882446 -0.922103 2.282536 ESP Fit Center 3643 is at -5.076022 -0.779909 2.282536 ESP Fit Center 3644 is at -4.757540 -0.512671 2.282536 ESP Fit Center 3645 is at -4.549666 -0.152622 2.282536 ESP Fit Center 3646 is at -4.691550 1.391278 1.978520 ESP Fit Center 3647 is at -5.050986 1.622274 1.978520 ESP Fit Center 3648 is at -5.460941 1.742648 1.978520 ESP Fit Center 3649 is at -5.888203 1.742648 1.978520 ESP Fit Center 3650 is at -6.298158 1.622274 1.978520 ESP Fit Center 3651 is at -6.657594 1.391278 1.978520 ESP Fit Center 3652 is at -6.937392 1.068375 1.978520 ESP Fit Center 3653 is at -7.114883 0.679724 1.978520 ESP Fit Center 3654 is at -7.175689 0.256810 1.978520 ESP Fit Center 3655 is at -7.114883 -0.166103 1.978520 ESP Fit Center 3656 is at -6.937392 -0.554755 1.978520 ESP Fit Center 3657 is at -6.657594 -0.877658 1.978520 ESP Fit Center 3658 is at -5.466061 1.974058 1.614477 ESP Fit Center 3659 is at -5.883084 1.974058 1.614477 ESP Fit Center 3660 is at -6.287989 1.874258 1.614477 ESP Fit Center 3661 is at -6.657245 1.680457 1.614477 ESP Fit Center 3662 is at -6.969391 1.403920 1.614477 ESP Fit Center 3663 is at -7.206287 1.060716 1.614477 ESP Fit Center 3664 is at -7.354166 0.670793 1.614477 ESP Fit Center 3665 is at -7.404432 0.256810 1.614477 ESP Fit Center 3666 is at -7.354166 -0.157172 1.614477 ESP Fit Center 3667 is at -7.206287 -0.547096 1.614477 ESP Fit Center 3668 is at -6.969391 -0.890299 1.614477 ESP Fit Center 3669 is at -6.657245 -1.166837 1.614477 ESP Fit Center 3670 is at -6.091101 2.081740 1.208660 ESP Fit Center 3671 is at -6.486742 1.943299 1.208660 ESP Fit Center 3672 is at -6.841659 1.720291 1.208660 ESP Fit Center 3673 is at -7.138052 1.423897 1.208660 ESP Fit Center 3674 is at -7.361061 1.068981 1.208660 ESP Fit Center 3675 is at -7.499502 0.673339 1.208660 ESP Fit Center 3676 is at -7.546434 0.256810 1.208660 ESP Fit Center 3677 is at -7.499502 -0.159718 1.208660 ESP Fit Center 3678 is at -7.361061 -0.555360 1.208660 ESP Fit Center 3679 is at -7.138052 -0.910276 1.208660 ESP Fit Center 3680 is at -6.841659 -1.206670 1.208660 ESP Fit Center 3681 is at -6.385237 2.040446 0.781420 ESP Fit Center 3682 is at -6.752051 1.845973 0.781420 ESP Fit Center 3683 is at -7.068483 1.577193 0.781420 ESP Fit Center 3684 is at -7.319738 1.246674 0.781420 ESP Fit Center 3685 is at -7.494066 0.869869 0.781420 ESP Fit Center 3686 is at -7.583317 0.464399 0.781420 ESP Fit Center 3687 is at -7.583317 0.049222 0.781420 ESP Fit Center 3688 is at -7.494066 -0.356249 0.781420 ESP Fit Center 3689 is at -7.319738 -0.733053 0.781420 ESP Fit Center 3690 is at -7.068483 -1.063573 0.781420 ESP Fit Center 3691 is at -7.138052 1.423897 0.354180 ESP Fit Center 3692 is at -7.361061 1.068981 0.354180 ESP Fit Center 3693 is at -7.499502 0.673339 0.354180 ESP Fit Center 3694 is at -7.546434 0.256810 0.354180 ESP Fit Center 3695 is at -7.499502 -0.159718 0.354180 ESP Fit Center 3696 is at -7.361061 -0.555360 0.354180 ESP Fit Center 3697 is at -7.138052 -0.910276 0.354180 ESP Fit Center 3698 is at -6.936341 -2.020684 -0.307832 ESP Fit Center 3699 is at -6.983272 -2.437212 -0.307832 ESP Fit Center 3700 is at -6.936341 -2.853741 -0.307832 ESP Fit Center 3701 is at -6.797900 -3.249383 -0.307832 ESP Fit Center 3702 is at -6.574891 -3.604299 -0.307832 ESP Fit Center 3703 is at -6.278497 -3.900693 -0.307832 ESP Fit Center 3704 is at -5.923581 -4.123701 -0.307832 ESP Fit Center 3705 is at -6.930905 -1.824153 -0.735072 ESP Fit Center 3706 is at -7.020155 -2.229624 -0.735072 ESP Fit Center 3707 is at -7.020155 -2.644801 -0.735072 ESP Fit Center 3708 is at -6.930905 -3.050271 -0.735072 ESP Fit Center 3709 is at -6.756576 -3.427076 -0.735072 ESP Fit Center 3710 is at -6.505322 -3.757595 -0.735072 ESP Fit Center 3711 is at -6.188890 -4.026375 -0.735072 ESP Fit Center 3712 is at -5.822076 -4.220848 -0.735072 ESP Fit Center 3713 is at -5.422032 -4.331919 -0.735072 ESP Fit Center 3714 is at -5.007464 -4.354397 -0.735072 ESP Fit Center 3715 is at -6.797900 -1.625042 -1.162312 ESP Fit Center 3716 is at -6.936341 -2.020684 -1.162312 ESP Fit Center 3717 is at -6.983272 -2.437212 -1.162312 ESP Fit Center 3718 is at -6.936341 -2.853741 -1.162312 ESP Fit Center 3719 is at -6.797900 -3.249383 -1.162312 ESP Fit Center 3720 is at -6.574891 -3.604299 -1.162312 ESP Fit Center 3721 is at -6.278497 -3.900693 -1.162312 ESP Fit Center 3722 is at -5.923581 -4.123701 -1.162312 ESP Fit Center 3723 is at -5.527939 -4.262143 -1.162312 ESP Fit Center 3724 is at -5.111411 -4.309074 -1.162312 ESP Fit Center 3725 is at -4.694882 -4.262143 -1.162312 ESP Fit Center 3726 is at -6.643126 -1.633306 -1.568129 ESP Fit Center 3727 is at -6.791004 -2.023230 -1.568129 ESP Fit Center 3728 is at -6.841271 -2.437212 -1.568129 ESP Fit Center 3729 is at 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3747 is at -4.487824 -3.802676 -1.932173 ESP Fit Center 3748 is at -4.128388 -3.571681 -1.932173 ESP Fit Center 3749 is at -3.848591 -3.248777 -1.932173 ESP Fit Center 3750 is at -3.914310 -2.437212 -2.236189 ESP Fit Center 3751 is at -3.986504 -2.027780 -2.236189 ESP Fit Center 3752 is at -4.194378 -1.667731 -2.236189 ESP Fit Center 3753 is at -4.903536 -1.258299 -2.236189 ESP Fit Center 3754 is at -6.028443 -1.667731 -2.236189 ESP Fit Center 3755 is at -6.236317 -2.027780 -2.236189 ESP Fit Center 3756 is at -6.308511 -2.437212 -2.236189 ESP Fit Center 3757 is at -6.236317 -2.846645 -2.236189 ESP Fit Center 3758 is at -6.028443 -3.206694 -2.236189 ESP Fit Center 3759 is at -5.709961 -3.473932 -2.236189 ESP Fit Center 3760 is at -5.319285 -3.616126 -2.236189 ESP Fit Center 3761 is at -4.903536 -3.616126 -2.236189 ESP Fit Center 3762 is at -4.512860 -3.473932 -2.236189 ESP Fit Center 3763 is at -4.194378 -3.206694 -2.236189 ESP Fit Center 3764 is at -3.986504 -2.846645 -2.236189 ESP Fit Center 3765 is at -4.278354 -2.437212 -2.464932 ESP Fit Center 3766 is at -4.389962 -2.020684 -2.464932 ESP Fit Center 3767 is at -4.694882 -1.715764 -2.464932 ESP Fit Center 3768 is at -5.111411 -1.604156 -2.464932 ESP Fit Center 3769 is at -5.527939 -1.715764 -2.464932 ESP Fit Center 3770 is at -5.832859 -2.020684 -2.464932 ESP Fit Center 3771 is at -5.944467 -2.437212 -2.464932 ESP Fit Center 3772 is at -5.832859 -2.853741 -2.464932 ESP Fit Center 3773 is at -5.527939 -3.158661 -2.464932 ESP Fit Center 3774 is at -5.111411 -3.270269 -2.464932 ESP Fit Center 3775 is at -4.694882 -3.158661 -2.464932 ESP Fit Center 3776 is at -4.389962 -2.853741 -2.464932 ESP Fit Center 3777 is at -4.684170 -2.437212 -2.606934 ESP Fit Center 3778 is at -4.897790 -2.067212 -2.606934 ESP Fit Center 3779 is at -5.325031 -2.067212 -2.606934 ESP Fit Center 3780 is at -5.538651 -2.437212 -2.606934 ESP Fit Center 3781 is at -5.325031 -2.807213 -2.606934 ESP Fit Center 3782 is at -4.897790 -2.807213 -2.606934 ESP Fit Center 3783 is at -5.111411 -2.437212 -2.655072 ESP Fit Center 3784 is at -5.134318 -2.265384 2.936792 ESP Fit Center 3785 is at -4.707078 -2.265384 2.888654 ESP Fit Center 3786 is at -4.920698 -1.895383 2.888654 ESP Fit Center 3787 is at -5.347939 -1.895383 2.888654 ESP Fit Center 3788 is at -5.561559 -2.265384 2.888654 ESP Fit Center 3789 is at -5.347939 -2.635385 2.888654 ESP Fit Center 3790 is at -4.920698 -2.635385 2.888654 ESP Fit Center 3791 is at -4.301262 -2.265384 2.746652 ESP Fit Center 3792 is at -4.412870 -1.848856 2.746652 ESP Fit Center 3793 is at -4.717790 -1.543936 2.746652 ESP Fit Center 3794 is at -5.134318 -1.432328 2.746652 ESP Fit Center 3795 is at -5.550847 -1.543936 2.746652 ESP Fit Center 3796 is at -5.855767 -1.848856 2.746652 ESP Fit Center 3797 is at -5.967375 -2.265384 2.746652 ESP Fit Center 3798 is at -5.855767 -2.681913 2.746652 ESP Fit Center 3799 is at -5.550847 -2.986833 2.746652 ESP Fit Center 3800 is at -5.134318 -3.098441 2.746652 ESP Fit Center 3801 is at -4.717790 -2.986833 2.746652 ESP Fit Center 3802 is at -4.412870 -2.681913 2.746652 ESP Fit Center 3803 is at -3.937218 -2.265384 2.517909 ESP Fit Center 3804 is at -4.009412 -1.855952 2.517909 ESP Fit Center 3805 is at -4.217286 -1.495903 2.517909 ESP Fit Center 3806 is at -4.535768 -1.228665 2.517909 ESP Fit Center 3807 is at -4.926444 -1.086471 2.517909 ESP Fit Center 3808 is at -5.342193 -1.086471 2.517909 ESP Fit Center 3809 is at -5.732869 -1.228665 2.517909 ESP Fit Center 3810 is at -6.051351 -1.495903 2.517909 ESP Fit Center 3811 is at -6.259225 -1.855952 2.517909 ESP Fit Center 3812 is at -6.331419 -2.265384 2.517909 ESP Fit Center 3813 is at -6.259225 -2.674817 2.517909 ESP Fit Center 3814 is at -6.051351 -3.034866 2.517909 ESP Fit Center 3815 is at -5.732869 -3.302104 2.517909 ESP Fit Center 3816 is at -5.342193 -3.444298 2.517909 ESP Fit Center 3817 is at -4.926444 -3.444298 2.517909 ESP Fit Center 3818 is at -4.535768 -3.302104 2.517909 ESP Fit Center 3819 is at -4.217286 -3.034866 2.517909 ESP Fit Center 3820 is at -4.009412 -2.674817 2.517909 ESP Fit Center 3821 is at -6.117341 -1.130916 2.213893 ESP Fit Center 3822 is at -6.397138 -1.453820 2.213893 ESP Fit Center 3823 is at -6.574629 -1.842471 2.213893 ESP Fit Center 3824 is at -6.635435 -2.265384 2.213893 ESP Fit Center 3825 is at -6.574629 -2.688298 2.213893 ESP Fit Center 3826 is at -6.397138 -3.076949 2.213893 ESP Fit Center 3827 is at -6.117341 -3.399852 2.213893 ESP Fit Center 3828 is at -5.757905 -3.630848 2.213893 ESP Fit Center 3829 is at -5.347950 -3.751222 2.213893 ESP Fit Center 3830 is at -4.920687 -3.751222 2.213893 ESP Fit Center 3831 is at -4.510732 -3.630848 2.213893 ESP Fit Center 3832 is at -4.151296 -3.399852 2.213893 ESP Fit Center 3833 is at -6.666034 -1.461478 1.849849 ESP Fit Center 3834 is at -6.813912 -1.851402 1.849849 ESP Fit Center 3835 is at -6.864179 -2.265384 1.849849 ESP Fit Center 3836 is at -6.813912 -2.679367 1.849849 ESP Fit Center 3837 is at 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-2.057796 1.016792 ESP Fit Center 3856 is at -7.043063 -2.472973 1.016792 ESP Fit Center 3857 is at -6.953813 -2.878443 1.016792 ESP Fit Center 3858 is at -6.779484 -3.255248 1.016792 ESP Fit Center 3859 is at -6.528230 -3.585767 1.016792 ESP Fit Center 3860 is at -6.211798 -3.854547 1.016792 ESP Fit Center 3861 is at -5.844984 -4.049020 1.016792 ESP Fit Center 3862 is at -6.820807 -1.453214 0.589552 ESP Fit Center 3863 is at -6.959249 -1.848856 0.589552 ESP Fit Center 3864 is at -7.006180 -2.265384 0.589552 ESP Fit Center 3865 is at -6.959249 -2.681913 0.589552 ESP Fit Center 3866 is at -6.820807 -3.077555 0.589552 ESP Fit Center 3867 is at -6.597799 -3.432471 0.589552 ESP Fit Center 3868 is at -6.301405 -3.728865 0.589552 ESP Fit Center 3869 is at -3.254455 -2.838335 2.079314 ESP Fit Center 3870 is at -3.468075 -3.208335 2.079314 ESP Fit Center 3871 is at -2.848638 -2.838335 1.937313 ESP Fit Center 3872 is at -2.960247 -2.421806 1.937313 ESP Fit Center 3873 is at -3.681695 -3.671391 1.937313 ESP Fit Center 3874 is at -3.265167 -3.559783 1.937313 ESP Fit Center 3875 is at -2.960247 -3.254863 1.937313 ESP Fit Center 3876 is at -2.484595 -2.838335 1.708569 ESP Fit Center 3877 is at -2.556789 -2.428902 1.708569 ESP Fit Center 3878 is at -3.889569 -4.017248 1.708569 ESP Fit Center 3879 is at -3.473821 -4.017248 1.708569 ESP Fit Center 3880 is at -3.083145 -3.875054 1.708569 ESP Fit Center 3881 is at -2.764663 -3.607816 1.708569 ESP Fit Center 3882 is at -2.556789 -3.247767 1.708569 ESP Fit Center 3883 is at -2.180579 -2.838335 1.404553 ESP Fit Center 3884 is at -4.305281 -4.203798 1.404553 ESP Fit Center 3885 is at -3.895326 -4.324172 1.404553 ESP Fit Center 3886 is at -3.468064 -4.324172 1.404553 ESP Fit Center 3887 is at -3.058109 -4.203798 1.404553 ESP Fit Center 3888 is at -2.698673 -3.972803 1.404553 ESP Fit Center 3889 is at -2.418875 -3.649899 1.404553 ESP Fit Center 3890 is at -2.241384 -3.261248 1.404553 ESP Fit Center 3891 is at -4.295112 -4.455782 1.040509 ESP Fit Center 3892 is at -3.890207 -4.555582 1.040509 ESP Fit Center 3893 is at -3.473183 -4.555582 1.040509 ESP Fit Center 3894 is at -3.068278 -4.455782 1.040509 ESP Fit Center 3895 is at -2.699022 -4.261982 1.040509 ESP Fit Center 3896 is at -2.386876 -3.985444 1.040509 ESP Fit Center 3897 is at -2.149980 -3.642241 1.040509 ESP Fit Center 3898 is at -2.002101 -3.252317 1.040509 ESP Fit Center 3899 is at -4.493865 -4.524824 0.634693 ESP Fit Center 3900 is at -4.098223 -4.663265 0.634693 ESP Fit Center 3901 is at -3.681695 -4.710196 0.634693 ESP Fit Center 3902 is at -3.265167 -4.663265 0.634693 ESP Fit Center 3903 is at -2.869525 -4.524824 0.634693 ESP Fit Center 3904 is at -2.514608 -4.301815 0.634693 ESP Fit Center 3905 is at -2.218215 -4.005421 0.634693 ESP Fit Center 3906 is at -1.995206 -3.650505 0.634693 ESP Fit Center 3907 is at -1.856765 -3.254863 0.634693 ESP Fit Center 3908 is at -4.392360 -4.621970 0.207452 ESP Fit Center 3909 is at -3.992316 -4.733041 0.207452 ESP Fit Center 3910 is at -3.577748 -4.755519 0.207452 ESP Fit Center 3911 is at -3.168041 -4.688351 0.207452 ESP Fit Center 3912 is at -2.782351 -4.534678 0.207452 ESP Fit Center 3913 is at -2.438713 -4.301686 0.207452 ESP Fit Center 3914 is at -2.153196 -4.000269 0.207452 ESP Fit Center 3915 is at -1.939150 -3.644522 0.207452 ESP Fit Center 3916 is at -4.098223 -4.663265 -0.219788 ESP Fit Center 3917 is at -3.681695 -4.710196 -0.219788 ESP Fit Center 3918 is at -3.265167 -4.663265 -0.219788 ESP Fit Center 3919 is at -2.869525 -4.524824 -0.219788 ESP Fit Center 3920 is at -2.514608 -4.301815 -0.219788 ESP Fit Center 3921 is at -2.218215 -4.005421 -0.219788 ESP Fit Center 3922 is at -1.995206 -3.650505 -0.219788 ESP Fit Center 3923 is at -1.856765 -3.254863 -0.219788 ESP Fit Center 3924 is at -4.295112 -4.455782 -0.625604 ESP Fit Center 3925 is at -3.890207 -4.555582 -0.625604 ESP Fit Center 3926 is at -3.473183 -4.555582 -0.625604 ESP Fit Center 3927 is at -3.068278 -4.455782 -0.625604 ESP Fit Center 3928 is at -2.699022 -4.261982 -0.625604 ESP Fit Center 3929 is at -2.386876 -3.985444 -0.625604 ESP Fit Center 3930 is at -2.149980 -3.642241 -0.625604 ESP Fit Center 3931 is at -2.002101 -3.252317 -0.625604 ESP Fit Center 3932 is at -3.895326 -4.324172 -0.989648 ESP Fit Center 3933 is at -3.468064 -4.324172 -0.989648 ESP Fit Center 3934 is at -3.058109 -4.203798 -0.989648 ESP Fit Center 3935 is at -2.698673 -3.972803 -0.989648 ESP Fit Center 3936 is at -2.418875 -3.649899 -0.989648 ESP Fit Center 3937 is at -2.241384 -3.261248 -0.989648 ESP Fit Center 3938 is at -2.484595 -2.838335 -1.293664 ESP Fit Center 3939 is at -3.889569 -4.017248 -1.293664 ESP Fit Center 3940 is at -3.473821 -4.017248 -1.293664 ESP Fit Center 3941 is at -3.083145 -3.875054 -1.293664 ESP Fit Center 3942 is at -2.764663 -3.607816 -1.293664 ESP Fit Center 3943 is at -2.556789 -3.247767 -1.293664 ESP Fit Center 3944 is at -2.848638 -2.838335 -1.522408 ESP Fit Center 3945 is at -3.265167 -3.559783 -1.522408 ESP Fit Center 3946 is at -2.960247 -3.254863 -1.522408 ESP Fit Center 3947 is at 1.466390 -4.596917 0.449113 ESP Fit Center 3948 is at 1.873291 -4.694605 0.449113 ESP Fit Center 3949 is at 4.637785 -4.144749 0.433548 ESP Fit Center 3950 is at 4.894488 -3.818325 0.433548 ESP Fit Center 3951 is at 4.899786 -4.183743 0.072302 ESP Fit Center 3952 is at 5.140312 -3.840237 0.072302 ESP Fit Center 3953 is at 5.083296 -4.214586 -0.319127 ESP Fit Center 3954 is at 5.315258 -3.859541 -0.319127 ESP Fit Center 3955 is at 5.214352 -4.204859 -0.731099 ESP Fit Center 3956 is at 0.973879 -4.355233 -1.153472 ESP Fit Center 3957 is at 5.265309 -4.190738 -1.153472 ESP Fit Center 3958 is at 0.680800 -3.848061 -1.575846 ESP Fit Center 3959 is at 0.899447 -4.204859 -1.575846 ESP Fit Center 3960 is at 5.214352 -4.204859 -1.575846 ESP Fit Center 3961 is at 0.524069 -3.060033 -1.987818 ESP Fit Center 3962 is at 0.628180 -3.471158 -1.987818 ESP Fit Center 3963 is at 0.798541 -3.859541 -1.987818 ESP Fit Center 3964 is at 1.030503 -4.214586 -1.987818 ESP Fit Center 3965 is at 5.083296 -4.214586 -1.987818 ESP Fit Center 3966 is at 5.315258 -3.859541 -1.987818 ESP Fit Center 3967 is at 0.973487 -3.840237 -2.379247 ESP Fit Center 3968 is at 1.214013 -4.183743 -2.379247 ESP Fit Center 3969 is at 4.899786 -4.183743 -2.379247 ESP Fit Center 3970 is at 5.140312 -3.840237 -2.379247 ESP Fit Center 3971 is at 3.964310 -0.650427 -2.740493 ESP Fit Center 3972 is at 3.571879 -0.514605 -2.740493 ESP Fit Center 3973 is at 1.339888 -3.987651 -2.740493 ESP Fit Center 3974 is at 1.626457 -4.288196 -2.740493 ESP Fit Center 3975 is at 4.323944 -4.416694 -2.740493 ESP Fit Center 3976 is at 4.637785 -4.144749 -2.740493 ESP Fit Center 3977 is at 4.894488 -3.818325 -2.740493 ESP Fit Center 3978 is at 5.084776 -3.449217 -2.740493 ESP Fit Center 3979 is at 4.247259 -1.144714 -3.062661 ESP Fit Center 3980 is at 1.866540 -4.130042 -3.062661 ESP Fit Center 3981 is at 2.228534 -4.357497 -3.062661 ESP Fit Center 3982 is at 2.632065 -4.498699 -3.062661 ESP Fit Center 3983 is at 3.481734 -4.498699 -3.062661 ESP Fit Center 3984 is at 3.885265 -4.357497 -3.062661 ESP Fit Center 3985 is at 4.247259 -4.130042 -3.062661 ESP Fit Center 3986 is at 4.549563 -3.827737 -3.062661 ESP Fit Center 3987 is at 4.777019 -3.465744 -3.062661 ESP Fit Center 3988 is at 4.918220 -3.062212 -3.062661 ESP Fit Center 3989 is at 4.643920 -2.637378 -3.337818 ESP Fit Center 3990 is at 4.589843 -2.226627 -3.337818 ESP Fit Center 3991 is at 4.431299 -1.843868 -3.337818 ESP Fit Center 3992 is at 4.179092 -1.515185 -3.337818 ESP Fit Center 3993 is at 2.646148 -4.170322 -3.337818 ESP Fit Center 3994 is at 3.056900 -4.224398 -3.337818 ESP Fit Center 3995 is at 3.467651 -4.170322 -3.337818 ESP Fit Center 3996 is at 3.850410 -4.011778 -3.337818 ESP Fit Center 3997 is at 4.179092 -3.759571 -3.337818 ESP Fit Center 3998 is at 4.431299 -3.430888 -3.337818 ESP Fit Center 3999 is at 4.589843 -3.048129 -3.337818 ESP Fit Center 4000 is at 4.282674 -2.637378 -3.559190 ESP Fit Center 4001 is at 4.208751 -2.218138 -3.559190 ESP Fit Center 4002 is at 3.269753 -3.844530 -3.559190 ESP Fit Center 4003 is at 3.669787 -3.698930 -3.559190 ESP Fit Center 4004 is at 3.995897 -3.425291 -3.559190 ESP Fit Center 4005 is at 4.208751 -3.056618 -3.559190 ESP Fit Center 4006 is at 2.811825 -2.486156 3.762131 ESP Fit Center 4007 is at 3.226603 -2.486156 3.727762 ESP Fit Center 4008 is at 3.019214 -2.126948 3.727762 ESP Fit Center 4009 is at 2.604435 -2.126948 3.727762 ESP Fit Center 4010 is at 2.397046 -2.486156 3.727762 ESP Fit Center 4011 is at 2.604435 -2.845365 3.727762 ESP Fit Center 4012 is at 3.019214 -2.845365 3.727762 ESP Fit Center 4013 is at 3.630067 -2.486156 3.625590 ESP Fit Center 4014 is at 3.520444 -2.077035 3.625590 ESP Fit Center 4015 is at 3.220946 -1.777538 3.625590 ESP Fit Center 4016 is at 2.811825 -1.667914 3.625590 ESP Fit Center 4017 is at 2.402703 -1.777538 3.625590 ESP Fit Center 4018 is at 2.103206 -2.077035 3.625590 ESP Fit Center 4019 is at 1.993582 -2.486156 3.625590 ESP Fit Center 4020 is at 2.103206 -2.895278 3.625590 ESP Fit Center 4021 is at 2.402703 -3.194775 3.625590 ESP Fit Center 4022 is at 2.811825 -3.304399 3.625590 ESP Fit Center 4023 is at 3.220946 -3.194775 3.625590 ESP Fit Center 4024 is at 3.520444 -2.895278 3.625590 ESP Fit Center 4025 is at 4.011212 -2.486156 3.458405 ESP Fit Center 4026 is at 3.411518 -1.447456 3.458405 ESP Fit Center 4027 is at 3.020096 -1.304990 3.458405 ESP Fit Center 4028 is at 2.603553 -1.304990 3.458405 ESP Fit Center 4029 is at 2.212131 -1.447456 3.458405 ESP Fit Center 4030 is at 1.893041 -1.715205 3.458405 ESP Fit Center 4031 is at 1.684769 -2.075942 3.458405 ESP Fit Center 4032 is at 1.612437 -2.486156 3.458405 ESP Fit Center 4033 is at 1.684769 -2.896371 3.458405 ESP Fit Center 4034 is at 1.893041 -3.257108 3.458405 ESP Fit Center 4035 is at 2.212131 -3.524856 3.458405 ESP Fit Center 4036 is at 2.603553 -3.667322 3.458405 ESP Fit Center 4037 is at 3.020096 -3.667322 3.458405 ESP Fit Center 4038 is at 3.411518 -3.524856 3.458405 ESP Fit Center 4039 is at 3.730609 -3.257108 3.458405 ESP Fit Center 4040 is at 3.938880 -2.896371 3.458405 ESP Fit Center 4041 is at 3.126737 -0.970714 3.230765 ESP Fit Center 4042 is at 2.706198 -0.941949 3.230765 ESP Fit Center 4043 is at 2.293493 -1.027710 3.230765 ESP Fit Center 4044 is at 1.919230 -1.221637 3.230765 ESP Fit Center 4045 is at 1.611166 -1.509348 3.230765 ESP Fit Center 4046 is at 1.392150 -1.869505 3.230765 ESP Fit Center 4047 is at 1.278425 -2.275396 3.230765 ESP Fit Center 4048 is at 1.278425 -2.696917 3.230765 ESP Fit Center 4049 is at 1.392150 -3.102808 3.230765 ESP Fit Center 4050 is at 1.611166 -3.462964 3.230765 ESP Fit Center 4051 is at 1.919230 -3.750676 3.230765 ESP Fit Center 4052 is at 2.293493 -3.944603 3.230765 ESP Fit Center 4053 is at 2.706198 -4.030364 3.230765 ESP Fit Center 4054 is at 3.126737 -4.001599 3.230765 ESP Fit Center 4055 is at 3.523921 -3.860439 3.230765 ESP Fit Center 4056 is at 3.868291 -3.617356 3.230765 ESP Fit Center 4057 is at 4.134309 -3.290377 3.230765 ESP Fit Center 4058 is at 3.133773 -0.660299 2.948881 ESP Fit Center 4059 is at 2.704023 -0.635269 2.948881 ESP Fit Center 4060 is at 2.280084 -0.710021 2.948881 ESP Fit Center 4061 is at 1.884812 -0.880524 2.948881 ESP Fit Center 4062 is at 1.539516 -1.137588 2.948881 ESP Fit Center 4063 is at 1.262810 -1.467353 2.948881 ESP Fit Center 4064 is at 1.069612 -1.852043 2.948881 ESP Fit Center 4065 is at 0.970337 -2.270917 2.948881 ESP Fit Center 4066 is at 0.970337 -2.701396 2.948881 ESP Fit Center 4067 is at 1.069612 -3.120270 2.948881 ESP Fit Center 4068 is at 1.262810 -3.504959 2.948881 ESP Fit Center 4069 is at 1.539516 -3.834725 2.948881 ESP Fit Center 4070 is at 1.884812 -4.091789 2.948881 ESP Fit Center 4071 is at 2.280084 -4.262292 2.948881 ESP Fit Center 4072 is at 2.704023 -4.337044 2.948881 ESP Fit Center 4073 is at 3.133773 -4.312014 2.948881 ESP Fit Center 4074 is at 3.546166 -4.188551 2.948881 ESP Fit Center 4075 is at 3.918971 -3.973312 2.948881 ESP Fit Center 4076 is at 4.232090 -3.677900 2.948881 ESP Fit Center 4077 is at 2.704972 -0.379205 2.620440 ESP Fit Center 4078 is at 1.520489 -0.817889 2.620440 ESP Fit Center 4079 is at 1.211103 -1.111982 2.620440 ESP Fit Center 4080 is at 0.967251 -1.462335 2.620440 ESP Fit Center 4081 is at 0.798916 -1.854602 2.620440 ESP Fit Center 4082 is at 0.712989 -2.272726 2.620440 ESP Fit Center 4083 is at 0.712989 -2.699587 2.620440 ESP Fit Center 4084 is at 0.798916 -3.117711 2.620440 ESP Fit Center 4085 is at 0.967251 -3.509978 2.620440 ESP Fit Center 4086 is at 1.211103 -3.860331 2.620440 ESP Fit Center 4087 is at 1.520489 -4.154424 2.620440 ESP Fit Center 4088 is at 1.882743 -4.380218 2.620440 ESP Fit Center 4089 is at 2.283033 -4.528470 2.620440 ESP Fit Center 4090 is at 2.704972 -4.593108 2.620440 ESP Fit Center 4091 is at 3.131286 -4.571488 2.620440 ESP Fit Center 4092 is at 3.544520 -4.464494 2.620440 ESP Fit Center 4093 is at 3.927759 -4.276507 2.620440 ESP Fit Center 4094 is at 4.265310 -4.015222 2.620440 ESP Fit Center 4095 is at 4.543356 -3.691338 2.620440 ESP Fit Center 4096 is at 0.849737 -1.271283 2.254404 ESP Fit Center 4097 is at 0.659913 -1.652501 2.254404 ESP Fit Center 4098 is at 0.543370 -2.062109 2.254404 ESP Fit Center 4099 is at 0.504076 -2.486156 2.254404 ESP Fit Center 4100 is at 0.543370 -2.910204 2.254404 ESP Fit Center 4101 is at 0.659913 -3.319811 2.254404 ESP Fit Center 4102 is at 0.849737 -3.701030 2.254404 ESP Fit Center 4103 is at 1.106378 -4.040877 2.254404 ESP Fit Center 4104 is at 1.421095 -4.327780 2.254404 ESP Fit Center 4105 is at 1.783172 -4.551968 2.254404 ESP Fit Center 4106 is at 2.180279 -4.705808 2.254404 ESP Fit Center 4107 is at 2.598892 -4.784061 2.254404 ESP Fit Center 4108 is at 3.024757 -4.784061 2.254404 ESP Fit Center 4109 is at 3.443370 -4.705808 2.254404 ESP Fit Center 4110 is at 3.840477 -4.551968 2.254404 ESP Fit Center 4111 is at 4.202554 -4.327780 2.254404 ESP Fit Center 4112 is at 4.517272 -4.040877 2.254404 ESP Fit Center 4113 is at 0.516260 -3.321674 1.860754 ESP Fit Center 4114 is at 0.696221 -3.707601 1.860754 ESP Fit Center 4115 is at 0.940463 -4.056415 1.860754 ESP Fit Center 4116 is at 1.241566 -4.357518 1.860754 ESP Fit Center 4117 is at 1.590380 -4.601760 1.860754 ESP Fit Center 4118 is at 1.976307 -4.781721 1.860754 ESP Fit Center 4119 is at 2.387621 -4.891932 1.860754 ESP Fit Center 4120 is at 2.811825 -4.929045 1.860754 ESP Fit Center 4121 is at 3.236028 -4.891932 1.860754 ESP Fit Center 4122 is at 3.647342 -4.781721 1.860754 ESP Fit Center 4123 is at 4.033269 -4.601760 1.860754 ESP Fit Center 4124 is at 4.382083 -4.357518 1.860754 ESP Fit Center 4125 is at 4.683186 -4.056415 1.860754 ESP Fit Center 4126 is at 0.998709 -4.223887 1.450231 ESP Fit Center 4127 is at 1.318467 -4.505309 1.450231 ESP Fit Center 4128 is at 1.681186 -4.728644 1.450231 ESP Fit Center 4129 is at 2.076432 -4.887467 1.450231 ESP Fit Center 4130 is at 2.492833 -4.977208 1.450231 ESP Fit Center 4131 is at 2.918411 -4.995287 1.450231 ESP Fit Center 4132 is at 3.340923 -4.941182 1.450231 ESP Fit Center 4133 is at 3.748214 -4.816450 1.450231 ESP Fit Center 4134 is at 4.128566 -4.624681 1.450231 ESP Fit Center 4135 is at 4.471038 -4.371390 1.450231 ESP Fit Center 4136 is at 4.765778 -4.063864 1.450231 ESP Fit Center 4137 is at 1.318467 -4.505309 1.034031 ESP Fit Center 4138 is at 1.681186 -4.728644 1.034031 ESP Fit Center 4139 is at 2.076432 -4.887467 1.034031 ESP Fit Center 4140 is at 2.492833 -4.977208 1.034031 ESP Fit Center 4141 is at 2.918411 -4.995287 1.034031 ESP Fit Center 4142 is at 3.340923 -4.941182 1.034031 ESP Fit Center 4143 is at 3.748214 -4.816450 1.034031 ESP Fit Center 4144 is at 4.128566 -4.624681 1.034031 ESP Fit Center 4145 is at 4.471038 -4.371390 1.034031 ESP Fit Center 4146 is at 4.765778 -4.063864 1.034031 ESP Fit Center 4147 is at 1.590380 -4.601760 0.623508 ESP Fit Center 4148 is at 1.976307 -4.781721 0.623508 ESP Fit Center 4149 is at 2.387621 -4.891932 0.623508 ESP Fit Center 4150 is at 4.382083 -4.357518 0.623508 ESP Fit Center 4151 is at 4.683186 -4.056415 0.623508 ESP Fit Center 4152 is at 0.781868 2.597681 2.713554 ESP Fit Center 4153 is at 1.204241 2.597681 2.680313 ESP Fit Center 4154 is at 0.993054 2.963466 2.680313 ESP Fit Center 4155 is at 0.570681 2.963466 2.680313 ESP Fit Center 4156 is at 0.359495 2.597681 2.680313 ESP Fit Center 4157 is at 0.570681 2.231895 2.680313 ESP Fit Center 4158 is at 0.993054 2.231895 2.680313 ESP Fit Center 4159 is at 1.616214 2.597681 2.581407 ESP Fit Center 4160 is at 1.504432 3.014854 2.581407 ESP Fit Center 4161 is at 1.199041 3.320245 2.581407 ESP Fit Center 4162 is at 0.781868 3.432026 2.581407 ESP Fit Center 4163 is at 0.364695 3.320245 2.581407 ESP Fit Center 4164 is at 0.059303 3.014854 2.581407 ESP Fit Center 4165 is at 0.364695 1.875116 2.581407 ESP Fit Center 4166 is at 0.781868 1.763335 2.581407 ESP Fit Center 4167 is at 1.933719 3.016920 2.419272 ESP Fit Center 4168 is at 0.168981 3.659232 2.419272 ESP Fit Center 4169 is at -0.157130 3.385593 2.419272 ESP Fit Center 4170 is at 2.314812 3.008432 2.197900 ESP Fit Center 4171 is at -0.340325 3.719873 2.197900 ESP Fit Center 4172 is at 2.314812 3.008432 -2.170792 ESP Fit Center 4173 is at 2.156268 3.391191 -2.170792 ESP Fit Center 4174 is at 1.933719 3.016920 -2.392163 ESP Fit Center 4175 is at 1.720865 3.385593 -2.392163 ESP Fit Center 4176 is at 0.168981 3.659232 -2.392163 ESP Fit Center 4177 is at -0.157130 3.385593 -2.392163 ESP Fit Center 4178 is at 1.616214 2.597681 -2.554298 ESP Fit Center 4179 is at 1.504432 3.014854 -2.554298 ESP Fit Center 4180 is at 1.199041 3.320245 -2.554298 ESP Fit Center 4181 is at 0.781868 3.432026 -2.554298 ESP Fit Center 4182 is at 0.364695 3.320245 -2.554298 ESP Fit Center 4183 is at 0.059303 3.014854 -2.554298 ESP Fit Center 4184 is at 0.364695 1.875116 -2.554298 ESP Fit Center 4185 is at 0.781868 1.763335 -2.554298 ESP Fit Center 4186 is at 1.204241 2.597681 -2.653204 ESP Fit Center 4187 is at 0.993054 2.963466 -2.653204 ESP Fit Center 4188 is at 0.570681 2.963466 -2.653204 ESP Fit Center 4189 is at 0.359495 2.597681 -2.653204 ESP Fit Center 4190 is at 0.570681 2.231895 -2.653204 ESP Fit Center 4191 is at 0.993054 2.231895 -2.653204 ESP Fit Center 4192 is at 0.781868 2.597681 -2.686446 ESP Fit Center 4193 is at 1.701806 1.496514 2.707933 ESP Fit Center 4194 is at 2.124179 1.496514 2.674691 ESP Fit Center 4195 is at 1.912993 1.862300 2.674691 ESP Fit Center 4196 is at 1.490620 1.862300 2.674691 ESP Fit Center 4197 is at 1.279433 1.496514 2.674691 ESP Fit Center 4198 is at 1.490620 1.130728 2.674691 ESP Fit Center 4199 is at 1.912993 1.130728 2.674691 ESP Fit Center 4200 is at 2.118979 2.219079 2.575785 ESP Fit Center 4201 is at 1.701806 2.330860 2.575785 ESP Fit Center 4202 is at 0.867461 1.496514 2.575785 ESP Fit Center 4203 is at 0.979242 1.079341 2.575785 ESP Fit Center 4204 is at 2.118979 0.773949 2.575785 ESP Fit Center 4205 is at 2.314694 2.558066 2.413650 ESP Fit Center 4206 is at 2.495316 2.870914 2.192279 ESP Fit Center 4207 is at 2.495316 2.870914 -2.176413 ESP Fit Center 4208 is at 2.314694 2.558066 -2.397785 ESP Fit Center 4209 is at 2.424371 1.913687 -2.559920 ESP Fit Center 4210 is at 2.118979 2.219079 -2.559920 ESP Fit Center 4211 is at 1.701806 2.330860 -2.559920 ESP Fit Center 4212 is at 0.867461 1.496514 -2.559920 ESP Fit Center 4213 is at 2.118979 0.773949 -2.559920 ESP Fit Center 4214 is at 2.124179 1.496514 -2.658826 ESP Fit Center 4215 is at 1.912993 1.862300 -2.658826 ESP Fit Center 4216 is at 1.490620 1.862300 -2.658826 ESP Fit Center 4217 is at 1.279433 1.496514 -2.658826 ESP Fit Center 4218 is at 1.490620 1.130728 -2.658826 ESP Fit Center 4219 is at 1.912993 1.130728 -2.658826 ESP Fit Center 4220 is at 1.701806 1.496514 -2.692067 ESP Fit Center 4221 is at 3.107431 1.331303 2.732790 ESP Fit Center 4222 is at 3.529805 1.331303 2.699549 ESP Fit Center 4223 is at 3.318618 1.697089 2.699549 ESP Fit Center 4224 is at 2.896245 1.697089 2.699549 ESP Fit Center 4225 is at 2.685058 1.331303 2.699549 ESP Fit Center 4226 is at 2.896245 0.965517 2.699549 ESP Fit Center 4227 is at 3.318618 0.965517 2.699549 ESP Fit Center 4228 is at 3.941777 1.331303 2.600643 ESP Fit Center 4229 is at 3.829996 1.748476 2.600643 ESP Fit Center 4230 is at 3.524604 2.053868 2.600643 ESP Fit Center 4231 is at 3.107431 2.165649 2.600643 ESP Fit Center 4232 is at 2.690259 2.053868 2.600643 ESP Fit Center 4233 is at 2.384867 0.914130 2.600643 ESP Fit Center 4234 is at 2.690259 0.608739 2.600643 ESP Fit Center 4235 is at 3.829996 0.914130 2.600643 ESP Fit Center 4236 is at 4.333206 1.331303 2.438508 ESP Fit Center 4237 is at 4.259283 1.750543 2.438508 ESP Fit Center 4238 is at 4.046429 2.119216 2.438508 ESP Fit Center 4239 is at 3.720319 2.392855 2.438508 ESP Fit Center 4240 is at 3.320285 2.538455 2.438508 ESP Fit Center 4241 is at 2.894578 2.538455 2.438508 ESP Fit Center 4242 is at 2.494544 2.392855 2.438508 ESP Fit Center 4243 is at 4.694452 1.331303 2.217136 ESP Fit Center 4244 is at 4.640375 1.742054 2.217136 ESP Fit Center 4245 is at 4.481831 2.124813 2.217136 ESP Fit Center 4246 is at 4.229624 2.453496 2.217136 ESP Fit Center 4247 is at 3.900942 2.705703 2.217136 ESP Fit Center 4248 is at 3.518183 2.864247 2.217136 ESP Fit Center 4249 is at 3.107431 2.918323 2.217136 ESP Fit Center 4250 is at 2.696680 2.864247 2.217136 ESP Fit Center 4251 is at 5.016620 1.331303 1.941979 ESP Fit Center 4252 is at 4.968752 1.756138 1.941979 ESP Fit Center 4253 is at 3.532266 3.192624 1.941979 ESP Fit Center 4254 is at 3.107431 3.240492 1.941979 ESP Fit Center 4255 is at 2.682597 3.192624 1.941979 ESP Fit Center 4256 is at 5.291777 1.331303 1.619810 ESP Fit Center 4257 is at 3.211367 3.513175 1.619810 ESP Fit Center 4258 is at 5.513149 1.331303 1.258565 ESP Fit Center 4259 is at 5.513149 1.331303 -1.192984 ESP Fit Center 4260 is at 5.291777 1.331303 -1.554230 ESP Fit Center 4261 is at 5.252303 1.744693 -1.554230 ESP Fit Center 4262 is at 3.211367 3.513175 -1.554230 ESP Fit Center 4263 is at 5.016620 1.331303 -1.876398 ESP Fit Center 4264 is at 4.968752 1.756138 -1.876398 ESP Fit Center 4265 is at 4.827551 2.159669 -1.876398 ESP Fit Center 4266 is at 3.935797 3.051422 -1.876398 ESP Fit Center 4267 is at 3.532266 3.192624 -1.876398 ESP Fit Center 4268 is at 3.107431 3.240492 -1.876398 ESP Fit Center 4269 is at 2.682597 3.192624 -1.876398 ESP Fit Center 4270 is at 4.694452 1.331303 -2.151556 ESP Fit Center 4271 is at 4.640375 1.742054 -2.151556 ESP Fit Center 4272 is at 4.481831 2.124813 -2.151556 ESP Fit Center 4273 is at 4.229624 2.453496 -2.151556 ESP Fit Center 4274 is at 3.900942 2.705703 -2.151556 ESP Fit Center 4275 is at 3.518183 2.864247 -2.151556 ESP Fit Center 4276 is at 3.107431 2.918323 -2.151556 ESP Fit Center 4277 is at 2.696680 2.864247 -2.151556 ESP Fit Center 4278 is at 4.333206 1.331303 -2.372927 ESP Fit Center 4279 is at 4.259283 1.750543 -2.372927 ESP Fit Center 4280 is at 4.046429 2.119216 -2.372927 ESP Fit Center 4281 is at 3.720319 2.392855 -2.372927 ESP Fit Center 4282 is at 3.320285 2.538455 -2.372927 ESP Fit Center 4283 is at 2.894578 2.538455 -2.372927 ESP Fit Center 4284 is at 3.941777 1.331303 -2.535062 ESP Fit Center 4285 is at 3.829996 1.748476 -2.535062 ESP Fit Center 4286 is at 3.524604 2.053868 -2.535062 ESP Fit Center 4287 is at 3.107431 2.165649 -2.535062 ESP Fit Center 4288 is at 2.690259 2.053868 -2.535062 ESP Fit Center 4289 is at 2.690259 0.608739 -2.535062 ESP Fit Center 4290 is at 3.829996 0.914130 -2.535062 ESP Fit Center 4291 is at 3.529805 1.331303 -2.633968 ESP Fit Center 4292 is at 3.318618 1.697089 -2.633968 ESP Fit Center 4293 is at 2.896245 1.697089 -2.633968 ESP Fit Center 4294 is at 2.685058 1.331303 -2.633968 ESP Fit Center 4295 is at 2.896245 0.965517 -2.633968 ESP Fit Center 4296 is at 3.318618 0.965517 -2.633968 ESP Fit Center 4297 is at 3.107431 1.331303 -2.667210 ESP Fit Center 4298 is at 3.425603 0.079029 2.711695 ESP Fit Center 4299 is at 3.847976 0.079029 2.678454 ESP Fit Center 4300 is at 3.636790 0.444815 2.678454 ESP Fit Center 4301 is at 3.214417 0.444815 2.678454 ESP Fit Center 4302 is at 3.003230 0.079029 2.678454 ESP Fit Center 4303 is at 3.214417 -0.286757 2.678454 ESP Fit Center 4304 is at 3.636790 -0.286757 2.678454 ESP Fit Center 4305 is at 4.259949 0.079029 2.579548 ESP Fit Center 4306 is at 4.148168 0.496202 2.579548 ESP Fit Center 4307 is at 3.842776 0.801594 2.579548 ESP Fit Center 4308 is at 2.703038 0.496202 2.579548 ESP Fit Center 4309 is at 2.591257 0.079029 2.579548 ESP Fit Center 4310 is at 4.148168 -0.338144 2.579548 ESP Fit Center 4311 is at 4.651378 0.079029 2.417413 ESP Fit Center 4312 is at 4.577454 0.498269 2.417413 ESP Fit Center 4313 is at 4.364601 0.866942 2.417413 ESP Fit Center 4314 is at 4.577454 -0.340210 2.417413 ESP Fit Center 4315 is at 5.012623 0.079029 2.196041 ESP Fit Center 4316 is at 4.958547 0.489780 2.196041 ESP Fit Center 4317 is at 4.800003 0.872539 2.196041 ESP Fit Center 4318 is at 4.958547 -0.331722 2.196041 ESP Fit Center 4319 is at 5.334791 0.079029 1.920884 ESP Fit Center 4320 is at 5.286924 0.503863 1.920884 ESP Fit Center 4321 is at 5.145722 0.907395 1.920884 ESP Fit Center 4322 is at 5.286924 -0.345805 1.920884 ESP Fit Center 4323 is at 5.609949 0.079029 1.598716 ESP Fit Center 4324 is at 5.570475 0.492419 1.598716 ESP Fit Center 4325 is at 5.453480 0.890868 1.598716 ESP Fit Center 4326 is at 5.453480 -0.732810 1.598716 ESP Fit Center 4327 is at 5.570475 -0.334361 1.598716 ESP Fit Center 4328 is at 5.831321 0.079029 1.237470 ESP Fit Center 4329 is at 5.794773 0.496778 1.237470 ESP Fit Center 4330 is at 5.686238 0.901833 1.237470 ESP Fit Center 4331 is at 5.686238 -0.743775 1.237470 ESP Fit Center 4332 is at 5.794773 -0.338719 1.237470 ESP Fit Center 4333 is at 5.993456 0.079029 0.846041 ESP Fit Center 4334 is at 5.958434 0.501684 0.846041 ESP Fit Center 4335 is at 5.854322 0.912809 0.846041 ESP Fit Center 4336 is at 5.683962 -1.143134 0.846041 ESP Fit Center 4337 is at 5.854322 -0.754751 0.846041 ESP Fit Center 4338 is at 5.958434 -0.343626 0.846041 ESP Fit Center 4339 is at 6.092362 0.079029 0.434069 ESP Fit Center 4340 is at 6.059529 0.496202 0.434069 ESP Fit Center 4341 is at 5.961841 0.903103 0.434069 ESP Fit Center 4342 is at 5.583056 -1.488452 0.434069 ESP Fit Center 4343 is at 5.801702 -1.131654 0.434069 ESP Fit Center 4344 is at 5.961841 -0.745045 0.434069 ESP Fit Center 4345 is at 6.059529 -0.338144 0.434069 ESP Fit Center 4346 is at 6.125603 0.079029 0.011695 ESP Fit Center 4347 is at 6.093960 0.491182 0.011695 ESP Fit Center 4348 is at 5.999773 0.893675 0.011695 ESP Fit Center 4349 is at 5.845250 -1.119014 0.011695 ESP Fit Center 4350 is at 5.999773 -0.735617 0.011695 ESP Fit Center 4351 is at 6.093960 -0.333124 0.011695 ESP Fit Center 4352 is at 6.092362 0.079029 -0.410678 ESP Fit Center 4353 is at 6.059529 0.496202 -0.410678 ESP Fit Center 4354 is at 5.961841 0.903103 -0.410678 ESP Fit Center 4355 is at 5.801702 -1.131654 -0.410678 ESP Fit Center 4356 is at 5.961841 -0.745045 -0.410678 ESP Fit Center 4357 is at 6.059529 -0.338144 -0.410678 ESP Fit Center 4358 is at 5.993456 0.079029 -0.822650 ESP Fit Center 4359 is at 5.958434 0.501684 -0.822650 ESP Fit Center 4360 is at 5.854322 0.912809 -0.822650 ESP Fit Center 4361 is at 5.683962 1.301192 -0.822650 ESP Fit Center 4362 is at 5.854322 -0.754751 -0.822650 ESP Fit Center 4363 is at 5.958434 -0.343626 -0.822650 ESP Fit Center 4364 is at 5.831321 0.079029 -1.214079 ESP Fit Center 4365 is at 5.794773 0.496778 -1.214079 ESP Fit Center 4366 is at 5.686238 0.901833 -1.214079 ESP Fit Center 4367 is at 5.509016 1.281888 -1.214079 ESP Fit Center 4368 is at 5.686238 -0.743775 -1.214079 ESP Fit Center 4369 is at 5.794773 -0.338719 -1.214079 ESP Fit Center 4370 is at 5.609949 0.079029 -1.575325 ESP Fit Center 4371 is at 5.570475 0.492419 -1.575325 ESP Fit Center 4372 is at 5.453480 0.890868 -1.575325 ESP Fit Center 4373 is at 5.570475 -0.334361 -1.575325 ESP Fit Center 4374 is at 5.334791 0.079029 -1.897493 ESP Fit Center 4375 is at 5.286924 0.503863 -1.897493 ESP Fit Center 4376 is at 5.145722 0.907395 -1.897493 ESP Fit Center 4377 is at 5.286924 -0.345805 -1.897493 ESP Fit Center 4378 is at 5.012623 0.079029 -2.172650 ESP Fit Center 4379 is at 4.958547 0.489780 -2.172650 ESP Fit Center 4380 is at 4.800003 0.872539 -2.172650 ESP Fit Center 4381 is at 4.958547 -0.331722 -2.172650 ESP Fit Center 4382 is at 4.651378 0.079029 -2.394022 ESP Fit Center 4383 is at 4.577454 0.498269 -2.394022 ESP Fit Center 4384 is at 4.364601 0.866942 -2.394022 ESP Fit Center 4385 is at 4.577454 -0.340210 -2.394022 ESP Fit Center 4386 is at 4.259949 0.079029 -2.556157 ESP Fit Center 4387 is at 4.148168 0.496202 -2.556157 ESP Fit Center 4388 is at 3.842776 0.801594 -2.556157 ESP Fit Center 4389 is at 2.703038 0.496202 -2.556157 ESP Fit Center 4390 is at 4.148168 -0.338144 -2.556157 ESP Fit Center 4391 is at 3.847976 0.079029 -2.655063 ESP Fit Center 4392 is at 3.636790 0.444815 -2.655063 ESP Fit Center 4393 is at 3.214417 0.444815 -2.655063 ESP Fit Center 4394 is at 3.003230 0.079029 -2.655063 ESP Fit Center 4395 is at 3.214417 -0.286757 -2.655063 ESP Fit Center 4396 is at 3.636790 -0.286757 -2.655063 ESP Fit Center 4397 is at 3.425603 0.079029 -2.688305 ESP Fit Center 4398 is at 2.467364 -0.247312 2.631890 ESP Fit Center 4399 is at 2.044991 -0.247312 2.631890 ESP Fit Center 4400 is at 1.833804 -0.613098 2.631890 ESP Fit Center 4401 is at 2.256177 0.221248 2.532984 ESP Fit Center 4402 is at 2.673350 0.109467 -2.602721 ESP Fit Center 4403 is at 2.256177 0.221248 -2.602721 ESP Fit Center 4404 is at 2.467364 -0.247312 -2.701627 ESP Fit Center 4405 is at 2.044991 -0.247312 -2.701627 ESP Fit Center 4406 is at 1.204114 0.207850 2.677276 ESP Fit Center 4407 is at 1.626487 0.207850 2.644035 ESP Fit Center 4408 is at 1.415301 0.573636 2.644035 ESP Fit Center 4409 is at 0.992928 0.573636 2.644035 ESP Fit Center 4410 is at 0.781741 0.207850 2.644035 ESP Fit Center 4411 is at 0.992928 -0.157936 2.644035 ESP Fit Center 4412 is at 1.415301 -0.157936 2.644035 ESP Fit Center 4413 is at 2.038460 0.207850 2.545129 ESP Fit Center 4414 is at 0.786941 0.930415 2.545129 ESP Fit Center 4415 is at 0.481550 0.625023 2.545129 ESP Fit Center 4416 is at 0.786941 -0.514715 2.545129 ESP Fit Center 4417 is at 1.204114 -0.626496 2.545129 ESP Fit Center 4418 is at 0.265117 0.995762 2.382994 ESP Fit Center 4419 is at 0.991261 -0.999302 2.382994 ESP Fit Center 4420 is at 1.926679 0.625023 -2.590577 ESP Fit Center 4421 is at 0.786941 0.930415 -2.590577 ESP Fit Center 4422 is at 0.481550 0.625023 -2.590577 ESP Fit Center 4423 is at 0.786941 -0.514715 -2.590577 ESP Fit Center 4424 is at 1.204114 -0.626496 -2.590577 ESP Fit Center 4425 is at 1.626487 0.207850 -2.689482 ESP Fit Center 4426 is at 1.415301 0.573636 -2.689482 ESP Fit Center 4427 is at 0.992928 0.573636 -2.689482 ESP Fit Center 4428 is at 0.781741 0.207850 -2.689482 ESP Fit Center 4429 is at 0.992928 -0.157936 -2.689482 ESP Fit Center 4430 is at 1.415301 -0.157936 -2.689482 ESP Fit Center 4431 is at 1.204114 0.207850 -2.722724 ESP Fit Center 4432 is at -0.096268 -0.171053 2.650251 ESP Fit Center 4433 is at 0.326105 -0.171053 2.617010 ESP Fit Center 4434 is at 0.114919 0.194733 2.617010 ESP Fit Center 4435 is at -0.307454 0.194733 2.617010 ESP Fit Center 4436 is at -0.518641 -0.171053 2.617010 ESP Fit Center 4437 is at -0.307454 -0.536839 2.617010 ESP Fit Center 4438 is at 0.114919 -0.536839 2.617010 ESP Fit Center 4439 is at 0.320905 0.551512 2.518104 ESP Fit Center 4440 is at -0.930614 -0.171053 2.518104 ESP Fit Center 4441 is at -0.818832 -0.588226 2.518104 ESP Fit Center 4442 is at -0.513441 -0.893618 2.518104 ESP Fit Center 4443 is at -0.096268 -1.005399 2.518104 ESP Fit Center 4444 is at 0.320905 -0.893618 2.518104 ESP Fit Center 4445 is at 0.626297 -0.588226 2.518104 ESP Fit Center 4446 is at -1.248119 -0.590292 2.355969 ESP Fit Center 4447 is at -1.035265 -0.958965 2.355969 ESP Fit Center 4448 is at -0.709155 -1.232605 2.355969 ESP Fit Center 4449 is at -0.309121 -1.378205 2.355969 ESP Fit Center 4450 is at 0.116586 -1.378205 2.355969 ESP Fit Center 4451 is at 0.516619 -1.232605 2.355969 ESP Fit Center 4452 is at -1.218460 -1.293246 2.134597 ESP Fit Center 4453 is at -0.889778 -1.545453 2.134597 ESP Fit Center 4454 is at -0.507019 -1.703997 2.134597 ESP Fit Center 4455 is at -0.096268 -1.758073 2.134597 ESP Fit Center 4456 is at 0.314483 -1.703997 2.134597 ESP Fit Center 4457 is at -0.924634 -1.891172 1.859440 ESP Fit Center 4458 is at -0.521102 -2.032374 1.859440 ESP Fit Center 4459 is at -0.096268 -2.080241 1.859440 ESP Fit Center 4460 is at -0.407133 -2.333165 1.537272 ESP Fit Center 4461 is at -0.514016 -2.540222 -1.275523 ESP Fit Center 4462 is at -0.810697 -2.235262 -1.636769 ESP Fit Center 4463 is at -0.407133 -2.333165 -1.636769 ESP Fit Center 4464 is at -1.286627 -1.663716 -1.958937 ESP Fit Center 4465 is at -0.924634 -1.891172 -1.958937 ESP Fit Center 4466 is at -0.521102 -2.032374 -1.958937 ESP Fit Center 4467 is at -0.096268 -2.080241 -1.958937 ESP Fit Center 4468 is at 0.328567 -2.032374 -1.958937 ESP Fit Center 4469 is at -1.218460 -1.293246 -2.234094 ESP Fit Center 4470 is at -0.889778 -1.545453 -2.234094 ESP Fit Center 4471 is at -0.507019 -1.703997 -2.234094 ESP Fit Center 4472 is at -0.096268 -1.758073 -2.234094 ESP Fit Center 4473 is at 0.314483 -1.703997 -2.234094 ESP Fit Center 4474 is at -1.248119 -0.590292 -2.455466 ESP Fit Center 4475 is at -1.035265 -0.958965 -2.455466 ESP Fit Center 4476 is at -0.709155 -1.232605 -2.455466 ESP Fit Center 4477 is at -0.309121 -1.378205 -2.455466 ESP Fit Center 4478 is at 0.116586 -1.378205 -2.455466 ESP Fit Center 4479 is at 0.516619 -1.232605 -2.455466 ESP Fit Center 4480 is at 0.842730 -0.958965 -2.455466 ESP Fit Center 4481 is at 0.320905 0.551512 -2.617601 ESP Fit Center 4482 is at -0.096268 0.663293 -2.617601 ESP Fit Center 4483 is at -0.930614 -0.171053 -2.617601 ESP Fit Center 4484 is at -0.818832 -0.588226 -2.617601 ESP Fit Center 4485 is at -0.513441 -0.893618 -2.617601 ESP Fit Center 4486 is at -0.096268 -1.005399 -2.617601 ESP Fit Center 4487 is at 0.320905 -0.893618 -2.617601 ESP Fit Center 4488 is at 0.626297 -0.588226 -2.617601 ESP Fit Center 4489 is at 0.326105 -0.171053 -2.716507 ESP Fit Center 4490 is at 0.114919 0.194733 -2.716507 ESP Fit Center 4491 is at -0.307454 0.194733 -2.716507 ESP Fit Center 4492 is at -0.518641 -0.171053 -2.716507 ESP Fit Center 4493 is at -0.307454 -0.536839 -2.716507 ESP Fit Center 4494 is at 0.114919 -0.536839 -2.716507 ESP Fit Center 4495 is at -0.096268 -0.171053 -2.749749 ESP Fit Center 4496 is at -0.928819 0.821738 2.664629 ESP Fit Center 4497 is at -0.506446 0.821738 2.631387 ESP Fit Center 4498 is at -0.717633 1.187523 2.631387 ESP Fit Center 4499 is at -1.140006 1.187523 2.631387 ESP Fit Center 4500 is at -1.351192 0.821738 2.631387 ESP Fit Center 4501 is at -1.140006 0.455952 2.631387 ESP Fit Center 4502 is at -0.717633 0.455952 2.631387 ESP Fit Center 4503 is at -0.094473 0.821738 2.532481 ESP Fit Center 4504 is at -0.206255 1.238911 2.532481 ESP Fit Center 4505 is at -1.345992 1.544302 2.532481 ESP Fit Center 4506 is at -1.651384 1.238911 2.532481 ESP Fit Center 4507 is at -1.345992 0.099173 2.532481 ESP Fit Center 4508 is at -0.928819 -0.012608 2.532481 ESP Fit Center 4509 is at -0.094473 0.821738 -2.603224 ESP Fit Center 4510 is at -0.206255 1.238911 -2.603224 ESP Fit Center 4511 is at -1.345992 1.544302 -2.603224 ESP Fit Center 4512 is at -1.345992 0.099173 -2.603224 ESP Fit Center 4513 is at -0.506446 0.821738 -2.702130 ESP Fit Center 4514 is at -0.717633 1.187523 -2.702130 ESP Fit Center 4515 is at -1.140006 1.187523 -2.702130 ESP Fit Center 4516 is at -1.351192 0.821738 -2.702130 ESP Fit Center 4517 is at -1.140006 0.455952 -2.702130 ESP Fit Center 4518 is at -0.717633 0.455952 -2.702130 ESP Fit Center 4519 is at -0.928819 0.821738 -2.735371 ESP Fit Center 4520 is at -0.536306 2.123318 2.689271 ESP Fit Center 4521 is at -0.113933 2.123318 2.656030 ESP Fit Center 4522 is at -0.325119 2.489104 2.656030 ESP Fit Center 4523 is at -0.747492 2.489104 2.656030 ESP Fit Center 4524 is at -0.958679 2.123318 2.656030 ESP Fit Center 4525 is at -0.747492 1.757532 2.656030 ESP Fit Center 4526 is at -0.325119 1.757532 2.656030 ESP Fit Center 4527 is at -0.119133 2.845882 2.557124 ESP Fit Center 4528 is at -0.536306 2.957664 2.557124 ESP Fit Center 4529 is at -0.953479 2.845882 2.557124 ESP Fit Center 4530 is at -1.258870 2.540491 2.557124 ESP Fit Center 4531 is at -1.370652 2.123318 2.557124 ESP Fit Center 4532 is at -1.258870 1.706145 2.557124 ESP Fit Center 4533 is at -0.119133 1.400753 2.557124 ESP Fit Center 4534 is at 0.186259 1.706145 2.557124 ESP Fit Center 4535 is at -0.323452 3.330470 2.394989 ESP Fit Center 4536 is at -0.749159 3.330470 2.394989 ESP Fit Center 4537 is at -1.149193 3.184869 2.394989 ESP Fit Center 4538 is at -1.475303 2.911230 2.394989 ESP Fit Center 4539 is at -1.688157 2.542557 2.394989 ESP Fit Center 4540 is at -1.762080 2.123318 2.394989 ESP Fit Center 4541 is at 0.402692 1.335405 2.394989 ESP Fit Center 4542 is at -0.536306 3.710338 2.173617 ESP Fit Center 4543 is at -0.947057 3.656262 2.173617 ESP Fit Center 4544 is at -1.329816 3.497718 2.173617 ESP Fit Center 4545 is at -1.658498 3.245510 2.173617 ESP Fit Center 4546 is at -1.910706 2.916828 2.173617 ESP Fit Center 4547 is at -2.069250 2.534069 2.173617 ESP Fit Center 4548 is at -0.961140 3.984639 1.898460 ESP Fit Center 4549 is at -1.364671 3.843437 1.898460 ESP Fit Center 4550 is at -0.961140 3.984639 -1.919917 ESP Fit Center 4551 is at -1.364671 3.843437 -1.919917 ESP Fit Center 4552 is at -2.256425 2.951684 -1.919917 ESP Fit Center 4553 is at -0.536306 3.710338 -2.195074 ESP Fit Center 4554 is at -0.947057 3.656262 -2.195074 ESP Fit Center 4555 is at -1.329816 3.497718 -2.195074 ESP Fit Center 4556 is at -1.658498 3.245510 -2.195074 ESP Fit Center 4557 is at -1.910706 2.916828 -2.195074 ESP Fit Center 4558 is at -2.069250 2.534069 -2.195074 ESP Fit Center 4559 is at -0.323452 3.330470 -2.416446 ESP Fit Center 4560 is at -0.749159 3.330470 -2.416446 ESP Fit Center 4561 is at -1.149193 3.184869 -2.416446 ESP Fit Center 4562 is at -1.475303 2.911230 -2.416446 ESP Fit Center 4563 is at -1.688157 2.542557 -2.416446 ESP Fit Center 4564 is at -1.762080 2.123318 -2.416446 ESP Fit Center 4565 is at 0.402692 1.335405 -2.416446 ESP Fit Center 4566 is at -0.119133 2.845882 -2.578581 ESP Fit Center 4567 is at -0.536306 2.957664 -2.578581 ESP Fit Center 4568 is at -0.953479 2.845882 -2.578581 ESP Fit Center 4569 is at -1.258870 2.540491 -2.578581 ESP Fit Center 4570 is at -1.370652 2.123318 -2.578581 ESP Fit Center 4571 is at -1.258870 1.706145 -2.578581 ESP Fit Center 4572 is at -0.119133 1.400753 -2.578581 ESP Fit Center 4573 is at 0.186259 1.706145 -2.578581 ESP Fit Center 4574 is at -0.113933 2.123318 -2.677487 ESP Fit Center 4575 is at -0.325119 2.489104 -2.677487 ESP Fit Center 4576 is at -0.747492 2.489104 -2.677487 ESP Fit Center 4577 is at -0.958679 2.123318 -2.677487 ESP Fit Center 4578 is at -0.747492 1.757532 -2.677487 ESP Fit Center 4579 is at -0.325119 1.757532 -2.677487 ESP Fit Center 4580 is at -0.536306 2.123318 -2.710729 ESP Fit Center 4581 is at 0.063016 -2.384070 1.802370 ESP Fit Center 4582 is at 0.135387 -2.794505 1.802370 ESP Fit Center 4583 is at 0.343770 -3.155436 1.802370 ESP Fit Center 4584 is at -0.250077 -2.592044 1.533746 ESP Fit Center 4585 is at -0.137856 -2.992568 1.533746 ESP Fit Center 4586 is at 0.078265 -3.347963 1.533746 ESP Fit Center 4587 is at 0.382255 -3.631870 1.533746 ESP Fit Center 4588 is at -0.520783 -2.592570 1.206427 ESP Fit Center 4589 is at -0.424616 -2.998329 1.206427 ESP Fit Center 4590 is at -0.237467 -3.370974 1.206427 ESP Fit Center 4591 is at 0.030575 -3.690414 1.206427 ESP Fit Center 4592 is at 0.365060 -3.939429 1.206427 ESP Fit Center 4593 is at 0.747956 -4.104595 1.206427 ESP Fit Center 4594 is at -0.560005 -3.195745 0.832992 ESP Fit Center 4595 is at -0.351410 -3.557042 0.832992 ESP Fit Center 4596 is at -0.072256 -3.867075 0.832992 ESP Fit Center 4597 is at 0.265258 -4.112293 0.832992 ESP Fit Center 4598 is at 0.646380 -4.281979 0.832992 ESP Fit Center 4599 is at 1.054453 -4.368718 0.832992 ESP Fit Center 4600 is at -0.694188 -3.194783 0.427791 ESP Fit Center 4601 is at -0.498418 -3.561043 0.427791 ESP Fit Center 4602 is at -0.234955 -3.882073 0.427791 ESP Fit Center 4603 is at 0.086074 -4.145535 0.427791 ESP Fit Center 4604 is at 0.452334 -4.341305 0.427791 ESP Fit Center 4605 is at 0.849750 -4.461860 0.427791 ESP Fit Center 4606 is at -0.656837 -3.373839 0.006395 ESP Fit Center 4607 is at -0.434827 -3.719293 0.006395 ESP Fit Center 4608 is at -0.151452 -4.016489 0.006395 ESP Fit Center 4609 is at 0.183048 -4.254685 0.006395 ESP Fit Center 4610 is at 0.556581 -4.425272 0.006395 ESP Fit Center 4611 is at 0.955648 -4.522084 0.006395 ESP Fit Center 4612 is at -0.694188 -3.194783 -0.415000 ESP Fit Center 4613 is at -0.498418 -3.561043 -0.415000 ESP Fit Center 4614 is at -0.234955 -3.882073 -0.415000 ESP Fit Center 4615 is at 0.086074 -4.145535 -0.415000 ESP Fit Center 4616 is at 0.452334 -4.341305 -0.415000 ESP Fit Center 4617 is at 0.849750 -4.461860 -0.415000 ESP Fit Center 4618 is at -0.688924 -2.798974 -0.820201 ESP Fit Center 4619 is at -0.560005 -3.195745 -0.820201 ESP Fit Center 4620 is at -0.351410 -3.557042 -0.820201 ESP Fit Center 4621 is at -0.072256 -3.867075 -0.820201 ESP Fit Center 4622 is at 0.265258 -4.112293 -0.820201 ESP Fit Center 4623 is at 0.646380 -4.281979 -0.820201 ESP Fit Center 4624 is at -0.520783 -2.592570 -1.193636 ESP Fit Center 4625 is at -0.424616 -2.998329 -1.193636 ESP Fit Center 4626 is at -0.237467 -3.370974 -1.193636 ESP Fit Center 4627 is at 0.030575 -3.690414 -1.193636 ESP Fit Center 4628 is at 0.365060 -3.939429 -1.193636 ESP Fit Center 4629 is at 0.747956 -4.104595 -1.193636 ESP Fit Center 4630 is at -0.250077 -2.592044 -1.520955 ESP Fit Center 4631 is at -0.137856 -2.992568 -1.520955 ESP Fit Center 4632 is at 0.078265 -3.347963 -1.520955 ESP Fit Center 4633 is at 0.382255 -3.631870 -1.520955 ESP Fit Center 4634 is at 0.063016 -2.384070 -1.789579 ESP Fit Center 4635 is at 0.135387 -2.794505 -1.789579 ESP Fit Center 4636 is at 0.343770 -3.155436 -1.789579 ESP Fit Center 4637 is at 0.436451 -2.384070 -1.989184 ESP Fit Center 4638 is at 2.175266 -4.966866 0.442197 ESP Fit Center 4639 is at 2.544581 -5.158230 0.442197 ESP Fit Center 4640 is at 2.951829 -5.242857 0.442197 ESP Fit Center 4641 is at 3.366808 -5.214472 0.442197 ESP Fit Center 4642 is at 3.758740 -5.075179 0.442197 ESP Fit Center 4643 is at 4.098557 -4.835310 0.442197 ESP Fit Center 4644 is at 4.361057 -4.512654 0.442197 ESP Fit Center 4645 is at 1.555545 -4.705971 0.114878 ESP Fit Center 4646 is at 1.823587 -5.025411 0.114878 ESP Fit Center 4647 is at 2.158072 -5.274426 0.114878 ESP Fit Center 4648 is at 2.540968 -5.439592 0.114878 ESP Fit Center 4649 is at 2.951633 -5.512003 0.114878 ESP Fit Center 4650 is at 3.367927 -5.487756 0.114878 ESP Fit Center 4651 is at 3.767409 -5.368160 0.114878 ESP Fit Center 4652 is at 4.128541 -5.159660 0.114878 ESP Fit Center 4653 is at 4.431856 -4.873497 0.114878 ESP Fit Center 4654 is at 4.661001 -4.525099 0.114878 ESP Fit Center 4655 is at 1.233007 -4.530742 -0.258557 ESP Fit Center 4656 is at 1.441601 -4.892039 -0.258557 ESP Fit Center 4657 is at 1.720756 -5.202072 -0.258557 ESP Fit Center 4658 is at 2.058270 -5.447290 -0.258557 ESP Fit Center 4659 is at 2.439391 -5.616976 -0.258557 ESP Fit Center 4660 is at 2.847465 -5.703715 -0.258557 ESP Fit Center 4661 is at 3.264654 -5.703715 -0.258557 ESP Fit Center 4662 is at 3.672727 -5.616976 -0.258557 ESP Fit Center 4663 is at 4.053849 -5.447290 -0.258557 ESP Fit Center 4664 is at 4.391363 -5.202072 -0.258557 ESP Fit Center 4665 is at 4.670517 -4.892039 -0.258557 ESP Fit Center 4666 is at 4.879112 -4.530742 -0.258557 ESP Fit Center 4667 is at 1.098824 -4.529780 -0.663758 ESP Fit Center 4668 is at 1.294594 -4.896040 -0.663758 ESP Fit Center 4669 is at 1.558056 -5.217070 -0.663758 ESP Fit Center 4670 is at 1.879086 -5.480532 -0.663758 ESP Fit Center 4671 is at 2.245346 -5.676302 -0.663758 ESP Fit Center 4672 is at 2.642761 -5.796857 -0.663758 ESP Fit Center 4673 is at 3.056059 -5.837563 -0.663758 ESP Fit Center 4674 is at 3.469358 -5.796857 -0.663758 ESP Fit Center 4675 is at 3.866773 -5.676302 -0.663758 ESP Fit Center 4676 is at 4.233033 -5.480532 -0.663758 ESP Fit Center 4677 is at 4.554062 -5.217070 -0.663758 ESP Fit Center 4678 is at 4.817525 -4.896040 -0.663758 ESP Fit Center 4679 is at 5.013295 -4.529780 -0.663758 ESP Fit Center 4680 is at 1.136175 -4.708836 -1.085153 ESP Fit Center 4681 is at 1.358185 -5.054290 -1.085153 ESP Fit Center 4682 is at 1.641560 -5.351486 -1.085153 ESP Fit Center 4683 is at 1.976059 -5.589682 -1.085153 ESP Fit Center 4684 is at 2.349593 -5.760269 -1.085153 ESP Fit Center 4685 is at 2.748659 -5.857081 -1.085153 ESP Fit Center 4686 is at 3.158836 -5.876620 -1.085153 ESP Fit Center 4687 is at 3.565299 -5.818180 -1.085153 ESP Fit Center 4688 is at 3.953356 -5.683872 -1.085153 ESP Fit Center 4689 is at 4.308982 -5.478551 -1.085153 ESP Fit Center 4690 is at 4.619325 -5.209638 -1.085153 ESP Fit Center 4691 is at 4.873167 -4.886851 -1.085153 ESP Fit Center 4692 is at 5.061334 -4.521858 -1.085153 ESP Fit Center 4693 is at 1.098824 -4.529780 -1.506548 ESP Fit Center 4694 is at 1.294594 -4.896040 -1.506548 ESP Fit Center 4695 is at 1.558056 -5.217070 -1.506548 ESP Fit Center 4696 is at 1.879086 -5.480532 -1.506548 ESP Fit Center 4697 is at 2.245346 -5.676302 -1.506548 ESP Fit Center 4698 is at 2.642761 -5.796857 -1.506548 ESP Fit Center 4699 is at 3.056059 -5.837563 -1.506548 ESP Fit Center 4700 is at 3.469358 -5.796857 -1.506548 ESP Fit Center 4701 is at 3.866773 -5.676302 -1.506548 ESP Fit Center 4702 is at 4.233033 -5.480532 -1.506548 ESP Fit Center 4703 is at 4.554062 -5.217070 -1.506548 ESP Fit Center 4704 is at 4.817525 -4.896040 -1.506548 ESP Fit Center 4705 is at 5.013295 -4.529780 -1.506548 ESP Fit Center 4706 is at 1.233007 -4.530742 -1.911750 ESP Fit Center 4707 is at 1.441601 -4.892039 -1.911750 ESP Fit Center 4708 is at 1.720756 -5.202072 -1.911750 ESP Fit Center 4709 is at 2.058270 -5.447290 -1.911750 ESP Fit Center 4710 is at 2.439391 -5.616976 -1.911750 ESP Fit Center 4711 is at 2.847465 -5.703715 -1.911750 ESP Fit Center 4712 is at 3.264654 -5.703715 -1.911750 ESP Fit Center 4713 is at 3.672727 -5.616976 -1.911750 ESP Fit Center 4714 is at 4.053849 -5.447290 -1.911750 ESP Fit Center 4715 is at 4.391363 -5.202072 -1.911750 ESP Fit Center 4716 is at 4.670517 -4.892039 -1.911750 ESP Fit Center 4717 is at 4.879112 -4.530742 -1.911750 ESP Fit Center 4718 is at 1.555545 -4.705971 -2.285185 ESP Fit Center 4719 is at 1.823587 -5.025411 -2.285185 ESP Fit Center 4720 is at 2.158072 -5.274426 -2.285185 ESP Fit Center 4721 is at 2.540968 -5.439592 -2.285185 ESP Fit Center 4722 is at 2.951633 -5.512003 -2.285185 ESP Fit Center 4723 is at 3.367927 -5.487756 -2.285185 ESP Fit Center 4724 is at 3.767409 -5.368160 -2.285185 ESP Fit Center 4725 is at 4.128541 -5.159660 -2.285185 ESP Fit Center 4726 is at 4.431856 -4.873497 -2.285185 ESP Fit Center 4727 is at 4.661001 -4.525099 -2.285185 ESP Fit Center 4728 is at 1.871276 -4.682960 -2.612504 ESP Fit Center 4729 is at 2.175266 -4.966866 -2.612504 ESP Fit Center 4730 is at 2.544581 -5.158230 -2.612504 ESP Fit Center 4731 is at 2.951829 -5.242857 -2.612504 ESP Fit Center 4732 is at 3.366808 -5.214472 -2.612504 ESP Fit Center 4733 is at 3.758740 -5.075179 -2.612504 ESP Fit Center 4734 is at 4.098557 -4.835310 -2.612504 ESP Fit Center 4735 is at 4.361057 -4.512654 -2.612504 ESP Fit Center 4736 is at 2.456044 -4.758325 -2.881128 ESP Fit Center 4737 is at 2.847676 -4.900867 -2.881128 ESP Fit Center 4738 is at 3.264443 -4.900867 -2.881128 ESP Fit Center 4739 is at 3.656075 -4.758325 -2.881128 ESP Fit Center 4740 is at 3.056059 -4.545663 -3.080733 ESP Fit Center 4741 is at 0.446316 -2.136236 -2.089515 ESP Fit Center 4742 is at 0.446316 -2.546879 -2.089515 ESP Fit Center 4743 is at 0.524030 -2.950100 -2.089515 ESP Fit Center 4744 is at 1.098532 -0.843554 -2.510910 ESP Fit Center 4745 is at 0.835070 -1.164584 -2.510910 ESP Fit Center 4746 is at 0.639300 -1.530844 -2.510910 ESP Fit Center 4747 is at 0.518745 -1.928259 -2.510910 ESP Fit Center 4748 is at 0.478039 -2.341557 -2.510910 ESP Fit Center 4749 is at 0.518745 -2.754856 -2.510910 ESP Fit Center 4750 is at 0.639300 -3.152271 -2.510910 ESP Fit Center 4751 is at 0.835070 -3.518531 -2.510910 ESP Fit Center 4752 is at 3.594325 -0.613335 -2.916111 ESP Fit Center 4753 is at 3.213203 -0.443648 -2.916111 ESP Fit Center 4754 is at 2.805130 -0.356910 -2.916111 ESP Fit Center 4755 is at 2.387940 -0.356910 -2.916111 ESP Fit Center 4756 is at 1.979867 -0.443648 -2.916111 ESP Fit Center 4757 is at 1.598745 -0.613335 -2.916111 ESP Fit Center 4758 is at 1.261232 -0.858553 -2.916111 ESP Fit Center 4759 is at 0.982077 -1.168585 -2.916111 ESP Fit Center 4760 is at 0.773482 -1.529882 -2.916111 ESP Fit Center 4761 is at 0.644564 -1.926653 -2.916111 ESP Fit Center 4762 is at 0.600955 -2.341557 -2.916111 ESP Fit Center 4763 is at 0.644564 -2.756462 -2.916111 ESP Fit Center 4764 is at 0.773482 -3.153233 -2.916111 ESP Fit Center 4765 is at 0.982077 -3.514530 -2.916111 ESP Fit Center 4766 is at 1.261232 -3.824562 -2.916111 ESP Fit Center 4767 is at 3.972331 -1.187127 -3.289547 ESP Fit Center 4768 is at 3.669017 -0.900965 -3.289547 ESP Fit Center 4769 is at 3.307884 -0.692465 -3.289547 ESP Fit Center 4770 is at 2.908403 -0.572868 -3.289547 ESP Fit Center 4771 is at 2.492109 -0.548622 -3.289547 ESP Fit Center 4772 is at 2.081444 -0.621033 -3.289547 ESP Fit Center 4773 is at 1.698548 -0.786198 -3.289547 ESP Fit Center 4774 is at 1.364063 -1.035213 -3.289547 ESP Fit Center 4775 is at 1.096021 -1.354653 -3.289547 ESP Fit Center 4776 is at 0.908871 -1.727298 -3.289547 ESP Fit Center 4777 is at 0.812705 -2.133058 -3.289547 ESP Fit Center 4778 is at 0.812705 -2.550057 -3.289547 ESP Fit Center 4779 is at 0.908871 -2.955817 -3.289547 ESP Fit Center 4780 is at 1.096021 -3.328462 -3.289547 ESP Fit Center 4781 is at 1.364063 -3.647902 -3.289547 ESP Fit Center 4782 is at 1.698548 -3.896917 -3.289547 ESP Fit Center 4783 is at 2.081444 -4.062082 -3.289547 ESP Fit Center 4784 is at 4.123886 -2.341557 -3.616866 ESP Fit Center 4785 is at 4.067248 -1.929483 -3.616866 ESP Fit Center 4786 is at 3.901533 -1.547971 -3.616866 ESP Fit Center 4787 is at 3.639033 -1.225315 -3.616866 ESP Fit Center 4788 is at 3.299216 -0.985445 -3.616866 ESP Fit Center 4789 is at 2.907284 -0.846153 -3.616866 ESP Fit Center 4790 is at 2.492305 -0.817767 -3.616866 ESP Fit Center 4791 is at 2.085057 -0.902395 -3.616866 ESP Fit Center 4792 is at 1.715742 -1.093758 -3.616866 ESP Fit Center 4793 is at 1.411752 -1.377665 -3.616866 ESP Fit Center 4794 is at 1.195632 -1.733059 -3.616866 ESP Fit Center 4795 is at 1.083410 -2.133583 -3.616866 ESP Fit Center 4796 is at 1.083410 -2.549532 -3.616866 ESP Fit Center 4797 is at 1.195632 -2.950056 -3.616866 ESP Fit Center 4798 is at 1.411752 -3.305450 -3.616866 ESP Fit Center 4799 is at 1.715742 -3.589357 -3.616866 ESP Fit Center 4800 is at 2.085057 -3.780720 -3.616866 ESP Fit Center 4801 is at 2.492305 -3.865348 -3.616866 ESP Fit Center 4802 is at 2.907284 -3.836962 -3.616866 ESP Fit Center 4803 is at 3.796567 -2.341557 -3.885489 ESP Fit Center 4804 is at 3.724196 -1.931122 -3.885489 ESP Fit Center 4805 is at 3.515813 -1.570192 -3.885489 ESP Fit Center 4806 is at 3.196551 -1.302300 -3.885489 ESP Fit Center 4807 is at 2.804919 -1.159757 -3.885489 ESP Fit Center 4808 is at 2.388152 -1.159757 -3.885489 ESP Fit Center 4809 is at 1.996519 -1.302300 -3.885489 ESP Fit Center 4810 is at 1.677258 -1.570192 -3.885489 ESP Fit Center 4811 is at 1.468874 -1.931122 -3.885489 ESP Fit Center 4812 is at 1.396504 -2.341557 -3.885489 ESP Fit Center 4813 is at 1.468874 -2.751993 -3.885489 ESP Fit Center 4814 is at 1.677258 -3.112923 -3.885489 ESP Fit Center 4815 is at 1.996519 -3.380815 -3.885489 ESP Fit Center 4816 is at 2.388152 -3.523358 -3.885489 ESP Fit Center 4817 is at 2.804919 -3.523358 -3.885489 ESP Fit Center 4818 is at 3.196551 -3.380815 -3.885489 ESP Fit Center 4819 is at 3.515813 -3.112923 -3.885489 ESP Fit Center 4820 is at 3.724196 -2.751993 -3.885489 ESP Fit Center 4821 is at 3.423131 -2.341557 -4.085095 ESP Fit Center 4822 is at 3.312389 -1.928259 -4.085095 ESP Fit Center 4823 is at 3.009833 -1.625704 -4.085095 ESP Fit Center 4824 is at 2.596535 -1.514961 -4.085095 ESP Fit Center 4825 is at 2.183237 -1.625704 -4.085095 ESP Fit Center 4826 is at 1.880682 -1.928259 -4.085095 ESP Fit Center 4827 is at 1.769939 -2.341557 -4.085095 ESP Fit Center 4828 is at 1.880682 -2.754856 -4.085095 ESP Fit Center 4829 is at 2.183237 -3.057411 -4.085095 ESP Fit Center 4830 is at 2.596535 -3.168154 -4.085095 ESP Fit Center 4831 is at 3.009833 -3.057411 -4.085095 ESP Fit Center 4832 is at 3.312389 -2.754856 -4.085095 ESP Fit Center 4833 is at 3.017930 -2.341557 -4.208011 ESP Fit Center 4834 is at 2.807233 -1.976619 -4.208011 ESP Fit Center 4835 is at 2.385838 -1.976619 -4.208011 ESP Fit Center 4836 is at 2.175140 -2.341557 -4.208011 ESP Fit Center 4837 is at 2.385838 -2.706496 -4.208011 ESP Fit Center 4838 is at 2.807233 -2.706496 -4.208011 ESP Fit Center 4839 is at 2.596535 -2.341557 -4.249515 ESP Fit Center 4840 is at 5.609377 -2.286688 0.376263 ESP Fit Center 4841 is at 5.387024 -3.080275 0.376263 ESP Fit Center 4842 is at 5.552739 -2.698763 0.376263 ESP Fit Center 4843 is at 5.878001 -2.286688 0.048944 ESP Fit Center 4844 is at 5.829590 -1.872508 0.048944 ESP Fit Center 4845 is at 5.686968 -1.480657 0.048944 ESP Fit Center 4846 is at 5.457823 -3.441118 0.048944 ESP Fit Center 4847 is at 5.686968 -3.092720 0.048944 ESP Fit Center 4848 is at 5.829590 -2.700869 0.048944 ESP Fit Center 4849 is at 6.077606 -2.286688 -0.324491 ESP Fit Center 4850 is at 6.033998 -1.871784 -0.324491 ESP Fit Center 4851 is at 5.905079 -1.475013 -0.324491 ESP Fit Center 4852 is at 5.417330 -3.769693 -0.324491 ESP Fit Center 4853 is at 5.696484 -3.459661 -0.324491 ESP Fit Center 4854 is at 5.905079 -3.098364 -0.324491 ESP Fit Center 4855 is at 6.033998 -2.701593 -0.324491 ESP Fit Center 4856 is at 6.200523 -2.286688 -0.729692 ESP Fit Center 4857 is at 6.159816 -1.873390 -0.729692 ESP Fit Center 4858 is at 6.039262 -1.475975 -0.729692 ESP Fit Center 4859 is at 5.843492 -1.109715 -0.729692 ESP Fit Center 4860 is at 5.580029 -3.784691 -0.729692 ESP Fit Center 4861 is at 5.843492 -3.463662 -0.729692 ESP Fit Center 4862 is at 6.039262 -3.097402 -0.729692 ESP Fit Center 4863 is at 6.159816 -2.699986 -0.729692 ESP Fit Center 4864 is at 6.242026 -2.286688 -1.151087 ESP Fit Center 4865 is at 6.202992 -1.877906 -1.151087 ESP Fit Center 4866 is at 6.087301 -1.483897 -1.151087 ESP Fit Center 4867 is at 5.899134 -1.118904 -1.151087 ESP Fit Center 4868 is at 5.645292 -3.777259 -1.151087 ESP Fit Center 4869 is at 5.899134 -3.454472 -1.151087 ESP Fit Center 4870 is at 6.087301 -3.089479 -1.151087 ESP Fit Center 4871 is at 6.202992 -2.695471 -1.151087 ESP Fit Center 4872 is at 6.200523 -2.286688 -1.572483 ESP Fit Center 4873 is at 6.159816 -1.873390 -1.572483 ESP Fit Center 4874 is at 6.039262 -1.475975 -1.572483 ESP Fit Center 4875 is at 5.843492 -1.109715 -1.572483 ESP Fit Center 4876 is at 5.580029 -0.788685 -1.572483 ESP Fit Center 4877 is at 5.580029 -3.784691 -1.572483 ESP Fit Center 4878 is at 5.843492 -3.463662 -1.572483 ESP Fit Center 4879 is at 6.039262 -3.097402 -1.572483 ESP Fit Center 4880 is at 6.159816 -2.699986 -1.572483 ESP Fit Center 4881 is at 6.077606 -2.286688 -1.977684 ESP Fit Center 4882 is at 6.033998 -1.871784 -1.977684 ESP Fit Center 4883 is at 5.905079 -1.475013 -1.977684 ESP Fit Center 4884 is at 5.696484 -1.113716 -1.977684 ESP Fit Center 4885 is at 5.417330 -0.803684 -1.977684 ESP Fit Center 4886 is at 5.417330 -3.769693 -1.977684 ESP Fit Center 4887 is at 5.696484 -3.459661 -1.977684 ESP Fit Center 4888 is at 5.905079 -3.098364 -1.977684 ESP Fit Center 4889 is at 6.033998 -2.701593 -1.977684 ESP Fit Center 4890 is at 5.878001 -2.286688 -2.351119 ESP Fit Center 4891 is at 5.829590 -1.872508 -2.351119 ESP Fit Center 4892 is at 5.686968 -1.480657 -2.351119 ESP Fit Center 4893 is at 5.457823 -1.132258 -2.351119 ESP Fit Center 4894 is at 5.154508 -0.846096 -2.351119 ESP Fit Center 4895 is at 4.793375 -0.637596 -2.351119 ESP Fit Center 4896 is at 5.457823 -3.441118 -2.351119 ESP Fit Center 4897 is at 5.686968 -3.092720 -2.351119 ESP Fit Center 4898 is at 5.829590 -2.700869 -2.351119 ESP Fit Center 4899 is at 5.609377 -2.286688 -2.678438 ESP Fit Center 4900 is at 5.552739 -1.874614 -2.678438 ESP Fit Center 4901 is at 5.387024 -1.493101 -2.678438 ESP Fit Center 4902 is at 5.124524 -1.170446 -2.678438 ESP Fit Center 4903 is at 4.784707 -0.930576 -2.678438 ESP Fit Center 4904 is at 4.392775 -0.791284 -2.678438 ESP Fit Center 4905 is at 5.387024 -3.080275 -2.678438 ESP Fit Center 4906 is at 5.552739 -2.698763 -2.678438 ESP Fit Center 4907 is at 5.282058 -2.286688 -2.947062 ESP Fit Center 4908 is at 5.209687 -1.876253 -2.947062 ESP Fit Center 4909 is at 5.001304 -1.515323 -2.947062 ESP Fit Center 4910 is at 4.682042 -1.247430 -2.947062 ESP Fit Center 4911 is at 5.209687 -2.697123 -2.947062 ESP Fit Center 4912 is at 4.908623 -2.286688 -3.146667 ESP Fit Center 4913 is at 4.797880 -1.873390 -3.146667 ESP Fit Center 4914 is at 4.102685 -2.117837 3.463933 ESP Fit Center 4915 is at 3.891988 -1.752898 3.463933 ESP Fit Center 4916 is at 4.507886 -2.117837 3.341017 ESP Fit Center 4917 is at 4.397144 -1.704539 3.341017 ESP Fit Center 4918 is at 4.094588 -1.401984 3.341017 ESP Fit Center 4919 is at 3.681290 -1.291241 3.341017 ESP Fit Center 4920 is at 4.397144 -2.531135 3.341017 ESP Fit Center 4921 is at 4.881322 -2.117837 3.141411 ESP Fit Center 4922 is at 4.808951 -1.707402 3.141411 ESP Fit Center 4923 is at 4.600568 -1.346471 3.141411 ESP Fit Center 4924 is at 4.281306 -1.078579 3.141411 ESP Fit Center 4925 is at 3.889674 -0.936036 3.141411 ESP Fit Center 4926 is at 3.472907 -0.936036 3.141411 ESP Fit Center 4927 is at 4.600568 -2.889202 3.141411 ESP Fit Center 4928 is at 4.808951 -2.528272 3.141411 ESP Fit Center 4929 is at 5.208641 -2.117837 2.872788 ESP Fit Center 4930 is at 5.152003 -1.705763 2.872788 ESP Fit Center 4931 is at 4.986288 -1.324250 2.872788 ESP Fit Center 4932 is at 4.723788 -1.001594 2.872788 ESP Fit Center 4933 is at 4.383971 -0.761725 2.872788 ESP Fit Center 4934 is at 3.992039 -0.622432 2.872788 ESP Fit Center 4935 is at 3.577060 -0.594047 2.872788 ESP Fit Center 4936 is at 4.723788 -3.234080 2.872788 ESP Fit Center 4937 is at 4.986288 -2.911424 2.872788 ESP Fit Center 4938 is at 5.152003 -2.529911 2.872788 ESP Fit Center 4939 is at 5.477265 -2.117837 2.545469 ESP Fit Center 4940 is at 5.428854 -1.703657 2.545469 ESP Fit Center 4941 is at 5.286232 -1.311805 2.545469 ESP Fit Center 4942 is at 5.057086 -0.963407 2.545469 ESP Fit Center 4943 is at 4.753772 -0.677244 2.545469 ESP Fit Center 4944 is at 4.392639 -0.468744 2.545469 ESP Fit Center 4945 is at 4.753772 -3.558430 2.545469 ESP Fit Center 4946 is at 5.057086 -3.272267 2.545469 ESP Fit Center 4947 is at 5.286232 -2.923869 2.545469 ESP Fit Center 4948 is at 5.428854 -2.532017 2.545469 ESP Fit Center 4949 is at 5.676870 -2.117837 2.172033 ESP Fit Center 4950 is at 5.633262 -1.702932 2.172033 ESP Fit Center 4951 is at 5.504343 -1.306161 2.172033 ESP Fit Center 4952 is at 5.295748 -0.944864 2.172033 ESP Fit Center 4953 is at 5.016594 -0.634832 2.172033 ESP Fit Center 4954 is at 5.016594 -3.600842 2.172033 ESP Fit Center 4955 is at 5.295748 -3.290809 2.172033 ESP Fit Center 4956 is at 5.504343 -2.929512 2.172033 ESP Fit Center 4957 is at 5.633262 -2.532741 2.172033 ESP Fit Center 4958 is at 5.799786 -2.117837 1.766832 ESP Fit Center 4959 is at 5.759080 -1.704539 1.766832 ESP Fit Center 4960 is at 5.638526 -1.307123 1.766832 ESP Fit Center 4961 is at 5.442755 -0.940863 1.766832 ESP Fit Center 4962 is at 4.858264 -3.879302 1.766832 ESP Fit Center 4963 is at 5.179293 -3.615840 1.766832 ESP Fit Center 4964 is at 5.442755 -3.294810 1.766832 ESP Fit Center 4965 is at 5.638526 -2.928550 1.766832 ESP Fit Center 4966 is at 5.759080 -2.531135 1.766832 ESP Fit Center 4967 is at 5.841290 -2.117837 1.345437 ESP Fit Center 4968 is at 5.802256 -1.709054 1.345437 ESP Fit Center 4969 is at 5.686565 -1.315046 1.345437 ESP Fit Center 4970 is at 4.934213 -3.877321 1.345437 ESP Fit Center 4971 is at 5.244556 -3.608408 1.345437 ESP Fit Center 4972 is at 5.498398 -3.285621 1.345437 ESP Fit Center 4973 is at 5.686565 -2.920628 1.345437 ESP Fit Center 4974 is at 5.802256 -2.526620 1.345437 ESP Fit Center 4975 is at 5.799786 -2.117837 0.924042 ESP Fit Center 4976 is at 5.759080 -1.704539 0.924042 ESP Fit Center 4977 is at 5.638526 -1.307123 0.924042 ESP Fit Center 4978 is at 5.179293 -3.615840 0.924042 ESP Fit Center 4979 is at 5.442755 -3.294810 0.924042 ESP Fit Center 4980 is at 5.638526 -2.928550 0.924042 ESP Fit Center 4981 is at 5.759080 -2.531135 0.924042 ESP Fit Center 4982 is at 5.676870 -2.117837 0.518841 ESP Fit Center 4983 is at 5.633262 -1.702932 0.518841 ESP Fit Center 4984 is at 5.016594 -3.600842 0.518841 ESP Fit Center 4985 is at 5.295748 -3.290809 0.518841 ESP Fit Center 4986 is at 5.504343 -2.929512 0.518841 ESP Fit Center 4987 is at 5.633262 -2.532741 0.518841 ESP Fit Center 4988 is at -2.290825 0.686615 2.650673 ESP Fit Center 4989 is at -1.868452 0.686615 2.617431 ESP Fit Center 4990 is at -2.079639 1.052401 2.617431 ESP Fit Center 4991 is at -2.502012 1.052401 2.617431 ESP Fit Center 4992 is at -2.713199 0.686615 2.617431 ESP Fit Center 4993 is at -2.502012 0.320829 2.617431 ESP Fit Center 4994 is at -2.079639 0.320829 2.617431 ESP Fit Center 4995 is at -1.873653 1.409179 2.518525 ESP Fit Center 4996 is at -2.290825 1.520961 2.518525 ESP Fit Center 4997 is at -2.707998 1.409179 2.518525 ESP Fit Center 4998 is at -3.013390 1.103788 2.518525 ESP Fit Center 4999 is at -3.125171 0.686615 2.518525 ESP Fit Center 5000 is at -2.077972 1.893767 2.356390 ESP Fit Center 5001 is at -2.503679 1.893767 2.356390 ESP Fit Center 5002 is at -2.903713 1.748166 2.356390 ESP Fit Center 5003 is at -3.229823 1.474527 2.356390 ESP Fit Center 5004 is at -3.442677 1.105854 2.356390 ESP Fit Center 5005 is at -3.516600 0.686615 2.356390 ESP Fit Center 5006 is at -2.290825 2.273635 2.135019 ESP Fit Center 5007 is at -2.701576 2.219559 2.135019 ESP Fit Center 5008 is at -3.084336 2.061015 2.135019 ESP Fit Center 5009 is at -3.413018 1.808807 2.135019 ESP Fit Center 5010 is at -3.665225 1.480125 2.135019 ESP Fit Center 5011 is at -3.823769 1.097366 2.135019 ESP Fit Center 5012 is at -2.715660 2.547936 1.859861 ESP Fit Center 5013 is at -3.119191 2.406734 1.859861 ESP Fit Center 5014 is at -3.481185 2.179278 1.859861 ESP Fit Center 5015 is at -3.783489 1.876974 1.859861 ESP Fit Center 5016 is at -3.005255 2.750823 1.537693 ESP Fit Center 5017 is at -3.382998 2.578314 1.537693 ESP Fit Center 5018 is at -3.721268 2.337433 1.537693 ESP Fit Center 5019 is at -3.113629 2.947250 1.176447 ESP Fit Center 5020 is at -3.493684 2.770027 1.176447 ESP Fit Center 5021 is at -3.322320 3.038186 0.785019 ESP Fit Center 5022 is at -3.501508 3.062714 0.373046 ESP Fit Center 5023 is at -3.395311 3.150374 -0.049327 ESP Fit Center 5024 is at -3.501508 3.062714 -0.471700 ESP Fit Center 5025 is at -3.322320 3.038186 -0.883673 ESP Fit Center 5026 is at -3.113629 2.947250 -1.275102 ESP Fit Center 5027 is at -3.493684 2.770027 -1.275102 ESP Fit Center 5028 is at -3.005255 2.750823 -1.636347 ESP Fit Center 5029 is at -3.382998 2.578314 -1.636347 ESP Fit Center 5030 is at -2.715660 2.547936 -1.958516 ESP Fit Center 5031 is at -3.119191 2.406734 -1.958516 ESP Fit Center 5032 is at -3.481185 2.179278 -1.958516 ESP Fit Center 5033 is at -2.290825 2.273635 -2.233673 ESP Fit Center 5034 is at -2.701576 2.219559 -2.233673 ESP Fit Center 5035 is at -3.084336 2.061015 -2.233673 ESP Fit Center 5036 is at -3.413018 1.808807 -2.233673 ESP Fit Center 5037 is at -3.665225 1.480125 -2.233673 ESP Fit Center 5038 is at -2.077972 1.893767 -2.455045 ESP Fit Center 5039 is at -2.503679 1.893767 -2.455045 ESP Fit Center 5040 is at -2.903713 1.748166 -2.455045 ESP Fit Center 5041 is at -3.229823 1.474527 -2.455045 ESP Fit Center 5042 is at -3.442677 1.105854 -2.455045 ESP Fit Center 5043 is at -3.516600 0.686615 -2.455045 ESP Fit Center 5044 is at -1.677938 -0.374937 -2.455045 ESP Fit Center 5045 is at -1.873653 1.409179 -2.617180 ESP Fit Center 5046 is at -2.290825 1.520961 -2.617180 ESP Fit Center 5047 is at -2.707998 1.409179 -2.617180 ESP Fit Center 5048 is at -3.013390 1.103788 -2.617180 ESP Fit Center 5049 is at -3.125171 0.686615 -2.617180 ESP Fit Center 5050 is at -3.013390 0.269442 -2.617180 ESP Fit Center 5051 is at -2.290825 -0.147731 -2.617180 ESP Fit Center 5052 is at -1.873653 -0.035950 -2.617180 ESP Fit Center 5053 is at -1.568261 0.269442 -2.617180 ESP Fit Center 5054 is at -1.868452 0.686615 -2.716086 ESP Fit Center 5055 is at -2.079639 1.052401 -2.716086 ESP Fit Center 5056 is at -2.502012 1.052401 -2.716086 ESP Fit Center 5057 is at -2.713199 0.686615 -2.716086 ESP Fit Center 5058 is at -2.502012 0.320829 -2.716086 ESP Fit Center 5059 is at -2.079639 0.320829 -2.716086 ESP Fit Center 5060 is at -2.290825 0.686615 -2.749327 ESP Fit Center 5061 is at 4.580154 2.501115 2.061956 ESP Fit Center 5062 is at 4.277599 2.803671 2.061956 ESP Fit Center 5063 is at 5.064332 2.087817 1.862350 ESP Fit Center 5064 is at 4.991962 2.498252 1.862350 ESP Fit Center 5065 is at 4.783578 2.859183 1.862350 ESP Fit Center 5066 is at 4.464317 3.127075 1.862350 ESP Fit Center 5067 is at 4.072684 3.269618 1.862350 ESP Fit Center 5068 is at 3.655917 3.269618 1.862350 ESP Fit Center 5069 is at 5.391651 2.087817 1.593726 ESP Fit Center 5070 is at 5.335013 2.499892 1.593726 ESP Fit Center 5071 is at 5.169299 2.881404 1.593726 ESP Fit Center 5072 is at 4.906799 3.204060 1.593726 ESP Fit Center 5073 is at 4.566981 3.443929 1.593726 ESP Fit Center 5074 is at 4.175049 3.583222 1.593726 ESP Fit Center 5075 is at 3.760071 3.611607 1.593726 ESP Fit Center 5076 is at 3.352822 3.526980 1.593726 ESP Fit Center 5077 is at 5.335013 1.675743 1.593726 ESP Fit Center 5078 is at 5.660275 2.087817 1.266408 ESP Fit Center 5079 is at 5.611864 2.501997 1.266408 ESP Fit Center 5080 is at 5.469242 2.893849 1.266408 ESP Fit Center 5081 is at 5.240097 3.242247 1.266408 ESP Fit Center 5082 is at 4.936782 3.528410 1.266408 ESP Fit Center 5083 is at 4.575650 3.736910 1.266408 ESP Fit Center 5084 is at 4.176168 3.856507 1.266408 ESP Fit Center 5085 is at 3.759874 3.880753 1.266408 ESP Fit Center 5086 is at 3.349210 3.808342 1.266408 ESP Fit Center 5087 is at 5.611864 1.673637 1.266408 ESP Fit Center 5088 is at 5.859881 2.087817 0.892972 ESP Fit Center 5089 is at 5.816272 2.502722 0.892972 ESP Fit Center 5090 is at 5.687354 2.899493 0.892972 ESP Fit Center 5091 is at 5.478759 3.260790 0.892972 ESP Fit Center 5092 is at 5.199604 3.570822 0.892972 ESP Fit Center 5093 is at 4.862091 3.816040 0.892972 ESP Fit Center 5094 is at 4.480969 3.985726 0.892972 ESP Fit Center 5095 is at 4.072896 4.072465 0.892972 ESP Fit Center 5096 is at 3.655706 4.072465 0.892972 ESP Fit Center 5097 is at 5.687354 1.276142 0.892972 ESP Fit Center 5098 is at 5.816272 1.672913 0.892972 ESP Fit Center 5099 is at 5.982797 2.087817 0.487771 ESP Fit Center 5100 is at 5.942091 2.501115 0.487771 ESP Fit Center 5101 is at 5.821536 2.898531 0.487771 ESP Fit Center 5102 is at 5.625766 3.264791 0.487771 ESP Fit Center 5103 is at 5.362304 3.585820 0.487771 ESP Fit Center 5104 is at 5.041274 3.849282 0.487771 ESP Fit Center 5105 is at 4.675014 4.045053 0.487771 ESP Fit Center 5106 is at 4.277599 4.165607 0.487771 ESP Fit Center 5107 is at 3.864301 4.206313 0.487771 ESP Fit Center 5108 is at 3.451003 4.165607 0.487771 ESP Fit Center 5109 is at 5.821536 1.277104 0.487771 ESP Fit Center 5110 is at 5.942091 1.674519 0.487771 ESP Fit Center 5111 is at 6.024301 2.087817 0.066376 ESP Fit Center 5112 is at 5.985267 2.496600 0.066376 ESP Fit Center 5113 is at 5.869576 2.890608 0.066376 ESP Fit Center 5114 is at 5.681408 3.255601 0.066376 ESP Fit Center 5115 is at 5.427566 3.578388 0.066376 ESP Fit Center 5116 is at 5.117224 3.847301 0.066376 ESP Fit Center 5117 is at 4.761597 4.052622 0.066376 ESP Fit Center 5118 is at 4.373540 4.186930 0.066376 ESP Fit Center 5119 is at 3.967078 4.245371 0.066376 ESP Fit Center 5120 is at 3.556901 4.225832 0.066376 ESP Fit Center 5121 is at 5.869576 1.285026 0.066376 ESP Fit Center 5122 is at 5.985267 1.679035 0.066376 ESP Fit Center 5123 is at 5.982797 2.087817 -0.355019 ESP Fit Center 5124 is at 5.942091 2.501115 -0.355019 ESP Fit Center 5125 is at 5.821536 2.898531 -0.355019 ESP Fit Center 5126 is at 5.625766 3.264791 -0.355019 ESP Fit Center 5127 is at 5.362304 3.585820 -0.355019 ESP Fit Center 5128 is at 5.041274 3.849282 -0.355019 ESP Fit Center 5129 is at 4.675014 4.045053 -0.355019 ESP Fit Center 5130 is at 4.277599 4.165607 -0.355019 ESP Fit Center 5131 is at 3.864301 4.206313 -0.355019 ESP Fit Center 5132 is at 5.821536 1.277104 -0.355019 ESP Fit Center 5133 is at 5.942091 1.674519 -0.355019 ESP Fit Center 5134 is at 5.859881 2.087817 -0.760220 ESP Fit Center 5135 is at 5.816272 2.502722 -0.760220 ESP Fit Center 5136 is at 5.687354 2.899493 -0.760220 ESP Fit Center 5137 is at 5.478759 3.260790 -0.760220 ESP Fit Center 5138 is at 5.199604 3.570822 -0.760220 ESP Fit Center 5139 is at 4.862091 3.816040 -0.760220 ESP Fit Center 5140 is at 4.480969 3.985726 -0.760220 ESP Fit Center 5141 is at 4.072896 4.072465 -0.760220 ESP Fit Center 5142 is at 3.655706 4.072465 -0.760220 ESP Fit Center 5143 is at 5.816272 1.672913 -0.760220 ESP Fit Center 5144 is at 5.660275 2.087817 -1.133656 ESP Fit Center 5145 is at 5.611864 2.501997 -1.133656 ESP Fit Center 5146 is at 5.469242 2.893849 -1.133656 ESP Fit Center 5147 is at 5.240097 3.242247 -1.133656 ESP Fit Center 5148 is at 4.936782 3.528410 -1.133656 ESP Fit Center 5149 is at 4.575650 3.736910 -1.133656 ESP Fit Center 5150 is at 4.176168 3.856507 -1.133656 ESP Fit Center 5151 is at 3.759874 3.880753 -1.133656 ESP Fit Center 5152 is at 3.349210 3.808342 -1.133656 ESP Fit Center 5153 is at 5.611864 1.673637 -1.133656 ESP Fit Center 5154 is at 5.391651 2.087817 -1.460975 ESP Fit Center 5155 is at 5.335013 2.499892 -1.460975 ESP Fit Center 5156 is at 5.169299 2.881404 -1.460975 ESP Fit Center 5157 is at 4.906799 3.204060 -1.460975 ESP Fit Center 5158 is at 4.566981 3.443929 -1.460975 ESP Fit Center 5159 is at 4.175049 3.583222 -1.460975 ESP Fit Center 5160 is at 3.760071 3.611607 -1.460975 ESP Fit Center 5161 is at 5.335013 1.675743 -1.460975 ESP Fit Center 5162 is at 5.064332 2.087817 -1.729599 ESP Fit Center 5163 is at 4.991962 2.498252 -1.729599 ESP Fit Center 5164 is at 4.783578 2.859183 -1.729599 ESP Fit Center 5165 is at 4.464317 3.127075 -1.729599 ESP Fit Center 5166 is at 4.072684 3.269618 -1.729599 ESP Fit Center 5167 is at 4.580154 2.501115 -1.929204 ESP Fit Center 5168 is at 4.277599 2.803671 -1.929204 ESP Fit Center 5169 is at -1.973516 3.225361 1.992386 ESP Fit Center 5170 is at -1.466046 3.993864 1.792781 ESP Fit Center 5171 is at -1.857678 3.851321 1.792781 ESP Fit Center 5172 is at -2.176940 3.583429 1.792781 ESP Fit Center 5173 is at -2.385323 3.222498 1.792781 ESP Fit Center 5174 is at -2.457694 2.812063 1.792781 ESP Fit Center 5175 is at -1.361892 4.335853 1.524157 ESP Fit Center 5176 is at -1.769141 4.251226 1.524157 ESP Fit Center 5177 is at -2.138455 4.059863 1.524157 ESP Fit Center 5178 is at -2.442446 3.775956 1.524157 ESP Fit Center 5179 is at -2.658566 3.420561 1.524157 ESP Fit Center 5180 is at -2.770787 3.020037 1.524157 ESP Fit Center 5181 is at -1.362089 4.604999 1.196838 ESP Fit Center 5182 is at -1.772754 4.532588 1.196838 ESP Fit Center 5183 is at -2.155650 4.367422 1.196838 ESP Fit Center 5184 is at -2.490135 4.118407 1.196838 ESP Fit Center 5185 is at -2.758177 3.798967 1.196838 ESP Fit Center 5186 is at -2.945326 3.426322 1.196838 ESP Fit Center 5187 is at -3.041493 3.020563 1.196838 ESP Fit Center 5188 is at -1.466257 4.796711 0.823403 ESP Fit Center 5189 is at -1.874330 4.709972 0.823403 ESP Fit Center 5190 is at -2.255452 4.540286 0.823403 ESP Fit Center 5191 is at -2.592966 4.295068 0.823403 ESP Fit Center 5192 is at -2.872120 3.985035 0.823403 ESP Fit Center 5193 is at -3.080715 3.623738 0.823403 ESP Fit Center 5194 is at -3.209634 3.226967 0.823403 ESP Fit Center 5195 is at -1.257662 4.930559 0.418201 ESP Fit Center 5196 is at -1.670960 4.889853 0.418201 ESP Fit Center 5197 is at -2.068376 4.769298 0.418201 ESP Fit Center 5198 is at -2.434636 4.573528 0.418201 ESP Fit Center 5199 is at -2.755665 4.310066 0.418201 ESP Fit Center 5200 is at -3.019128 3.989036 0.418201 ESP Fit Center 5201 is at -3.214898 3.622776 0.418201 ESP Fit Center 5202 is at -3.335452 3.225361 0.418201 ESP Fit Center 5203 is at -1.565062 4.950077 -0.003194 ESP Fit Center 5204 is at -1.964129 4.853265 -0.003194 ESP Fit Center 5205 is at -2.337662 4.682678 -0.003194 ESP Fit Center 5206 is at -2.672162 4.444482 -0.003194 ESP Fit Center 5207 is at -2.955537 4.147286 -0.003194 ESP Fit Center 5208 is at -3.177547 3.801832 -0.003194 ESP Fit Center 5209 is at -3.330167 3.420605 -0.003194 ESP Fit Center 5210 is at -1.257662 4.930559 -0.424589 ESP Fit Center 5211 is at -1.670960 4.889853 -0.424589 ESP Fit Center 5212 is at -2.068376 4.769298 -0.424589 ESP Fit Center 5213 is at -2.434636 4.573528 -0.424589 ESP Fit Center 5214 is at -2.755665 4.310066 -0.424589 ESP Fit Center 5215 is at -3.019128 3.989036 -0.424589 ESP Fit Center 5216 is at -3.214898 3.622776 -0.424589 ESP Fit Center 5217 is at -3.335452 3.225361 -0.424589 ESP Fit Center 5218 is at -1.466257 4.796711 -0.829790 ESP Fit Center 5219 is at -1.874330 4.709972 -0.829790 ESP Fit Center 5220 is at -2.255452 4.540286 -0.829790 ESP Fit Center 5221 is at -2.592966 4.295068 -0.829790 ESP Fit Center 5222 is at -2.872120 3.985035 -0.829790 ESP Fit Center 5223 is at -3.080715 3.623738 -0.829790 ESP Fit Center 5224 is at -3.209634 3.226967 -0.829790 ESP Fit Center 5225 is at -1.362089 4.604999 -1.203225 ESP Fit Center 5226 is at -1.772754 4.532588 -1.203225 ESP Fit Center 5227 is at -2.155650 4.367422 -1.203225 ESP Fit Center 5228 is at -2.490135 4.118407 -1.203225 ESP Fit Center 5229 is at -2.758177 3.798967 -1.203225 ESP Fit Center 5230 is at -2.945326 3.426322 -1.203225 ESP Fit Center 5231 is at -3.041493 3.020563 -1.203225 ESP Fit Center 5232 is at -1.361892 4.335853 -1.530544 ESP Fit Center 5233 is at -1.769141 4.251226 -1.530544 ESP Fit Center 5234 is at -2.138455 4.059863 -1.530544 ESP Fit Center 5235 is at -2.442446 3.775956 -1.530544 ESP Fit Center 5236 is at -2.658566 3.420561 -1.530544 ESP Fit Center 5237 is at -2.770787 3.020037 -1.530544 ESP Fit Center 5238 is at -1.466046 3.993864 -1.799168 ESP Fit Center 5239 is at -1.857678 3.851321 -1.799168 ESP Fit Center 5240 is at -2.176940 3.583429 -1.799168 ESP Fit Center 5241 is at -2.385323 3.222498 -1.799168 ESP Fit Center 5242 is at -2.457694 2.812063 -1.799168 ESP Fit Center 5243 is at 1.001524 3.774864 2.556350 ESP Fit Center 5244 is at 1.416303 3.774864 2.521981 ESP Fit Center 5245 is at 1.208914 4.134073 2.521981 ESP Fit Center 5246 is at 0.794135 4.134073 2.521981 ESP Fit Center 5247 is at 0.586746 3.774864 2.521981 ESP Fit Center 5248 is at 1.819767 3.774864 2.419810 ESP Fit Center 5249 is at 1.710143 4.183986 2.419810 ESP Fit Center 5250 is at 1.410646 4.483483 2.419810 ESP Fit Center 5251 is at 1.001524 4.593107 2.419810 ESP Fit Center 5252 is at 0.592403 4.483483 2.419810 ESP Fit Center 5253 is at 0.292905 4.183986 2.419810 ESP Fit Center 5254 is at 0.183282 3.774864 2.419810 ESP Fit Center 5255 is at 2.200912 3.774864 2.252624 ESP Fit Center 5256 is at 2.128580 4.185079 2.252624 ESP Fit Center 5257 is at 1.920308 4.545816 2.252624 ESP Fit Center 5258 is at 1.601218 4.813564 2.252624 ESP Fit Center 5259 is at 1.209796 4.956030 2.252624 ESP Fit Center 5260 is at 0.793253 4.956030 2.252624 ESP Fit Center 5261 is at 0.401831 4.813564 2.252624 ESP Fit Center 5262 is at 0.082740 4.545816 2.252624 ESP Fit Center 5263 is at -0.125531 4.185079 2.252624 ESP Fit Center 5264 is at -0.197863 3.774864 2.252624 ESP Fit Center 5265 is at 2.128580 3.364650 2.252624 ESP Fit Center 5266 is at 2.549340 3.774864 2.024984 ESP Fit Center 5267 is at 2.491943 4.192460 2.024984 ESP Fit Center 5268 is at 2.324008 4.579085 2.024984 ESP Fit Center 5269 is at 2.057991 4.906064 2.024984 ESP Fit Center 5270 is at 1.713620 5.149147 2.024984 ESP Fit Center 5271 is at 1.316437 5.290306 2.024984 ESP Fit Center 5272 is at 0.895898 5.319072 2.024984 ESP Fit Center 5273 is at 0.483192 5.233311 2.024984 ESP Fit Center 5274 is at 0.108929 5.039383 2.024984 ESP Fit Center 5275 is at -0.199134 4.751672 2.024984 ESP Fit Center 5276 is at -0.418150 4.391516 2.024984 ESP Fit Center 5277 is at -0.531875 3.985625 2.024984 ESP Fit Center 5278 is at 2.491943 3.357269 2.024984 ESP Fit Center 5279 is at 2.855549 3.774864 1.743100 ESP Fit Center 5280 is at 2.805573 4.202432 1.743100 ESP Fit Center 5281 is at 2.658341 4.606949 1.743100 ESP Fit Center 5282 is at 2.421789 4.966608 1.743100 ESP Fit Center 5283 is at 2.108671 5.262020 1.743100 ESP Fit Center 5284 is at 1.735866 5.477259 1.743100 ESP Fit Center 5285 is at 1.323472 5.600722 1.743100 ESP Fit Center 5286 is at 0.893722 5.625752 1.743100 ESP Fit Center 5287 is at 0.469784 5.551000 1.743100 ESP Fit Center 5288 is at 0.074512 5.380496 1.743100 ESP Fit Center 5289 is at -0.270784 5.123433 1.743100 ESP Fit Center 5290 is at -0.547490 4.793667 1.743100 ESP Fit Center 5291 is at -0.740689 4.408978 1.743100 ESP Fit Center 5292 is at 3.111184 3.774864 1.414660 ESP Fit Center 5293 is at 3.067999 4.199536 1.414660 ESP Fit Center 5294 is at 2.940212 4.606821 1.414660 ESP Fit Center 5295 is at 2.733056 4.980046 1.414660 ESP Fit Center 5296 is at 2.455010 5.303930 1.414660 ESP Fit Center 5297 is at 2.117458 5.565215 1.414660 ESP Fit Center 5298 is at 1.734220 5.753202 1.414660 ESP Fit Center 5299 is at 1.320985 5.860196 1.414660 ESP Fit Center 5300 is at 0.894672 5.881816 1.414660 ESP Fit Center 5301 is at 0.472733 5.817177 1.414660 ESP Fit Center 5302 is at 0.072443 5.668926 1.414660 ESP Fit Center 5303 is at -0.289811 5.443132 1.414660 ESP Fit Center 5304 is at -0.599197 5.149038 1.414660 ESP Fit Center 5305 is at -0.843049 4.798686 1.414660 ESP Fit Center 5306 is at 3.269979 4.198912 1.048623 ESP Fit Center 5307 is at 3.153436 4.608519 1.048623 ESP Fit Center 5308 is at 2.963612 4.989737 1.048623 ESP Fit Center 5309 is at 2.706971 5.329585 1.048623 ESP Fit Center 5310 is at 2.392254 5.616488 1.048623 ESP Fit Center 5311 is at 2.030176 5.840676 1.048623 ESP Fit Center 5312 is at 1.633070 5.994516 1.048623 ESP Fit Center 5313 is at 1.214457 6.072769 1.048623 ESP Fit Center 5314 is at 0.788592 6.072769 1.048623 ESP Fit Center 5315 is at 0.369979 5.994516 1.048623 ESP Fit Center 5316 is at -0.027128 5.840676 1.048623 ESP Fit Center 5317 is at -0.389205 5.616488 1.048623 ESP Fit Center 5318 is at -0.703923 5.329585 1.048623 ESP Fit Center 5319 is at -0.960563 4.989737 1.048623 ESP Fit Center 5320 is at 3.407300 4.199067 0.654974 ESP Fit Center 5321 is at 3.297089 4.610381 0.654974 ESP Fit Center 5322 is at 3.117128 4.996309 0.654974 ESP Fit Center 5323 is at 2.872886 5.345123 0.654974 ESP Fit Center 5324 is at 2.571783 5.646226 0.654974 ESP Fit Center 5325 is at 2.222969 5.890468 0.654974 ESP Fit Center 5326 is at 1.837041 6.070429 0.654974 ESP Fit Center 5327 is at 1.425728 6.180640 0.654974 ESP Fit Center 5328 is at 1.001524 6.217753 0.654974 ESP Fit Center 5329 is at 0.577321 6.180640 0.654974 ESP Fit Center 5330 is at 0.166007 6.070429 0.654974 ESP Fit Center 5331 is at -0.219920 5.890468 0.654974 ESP Fit Center 5332 is at -0.568734 5.646226 0.654974 ESP Fit Center 5333 is at -0.869837 5.345123 0.654974 ESP Fit Center 5334 is at -1.114079 4.996309 0.654974 ESP Fit Center 5335 is at 3.369460 4.611509 0.244450 ESP Fit Center 5336 is at 3.194006 4.999658 0.244450 ESP Fit Center 5337 is at 2.955478 5.352572 0.244450 ESP Fit Center 5338 is at 2.660738 5.660097 0.244450 ESP Fit Center 5339 is at 2.318266 5.913389 0.244450 ESP Fit Center 5340 is at 1.937913 6.105158 0.244450 ESP Fit Center 5341 is at 1.530623 6.229890 0.244450 ESP Fit Center 5342 is at 1.108111 6.283994 0.244450 ESP Fit Center 5343 is at 0.682533 6.265916 0.244450 ESP Fit Center 5344 is at 0.266131 6.176175 0.244450 ESP Fit Center 5345 is at -0.129114 6.017352 0.244450 ESP Fit Center 5346 is at -0.491833 5.794017 0.244450 ESP Fit Center 5347 is at -0.811591 5.512595 0.244450 ESP Fit Center 5348 is at -1.079189 5.181181 0.244450 ESP Fit Center 5349 is at 3.369460 4.611509 -0.171750 ESP Fit Center 5350 is at 3.194006 4.999658 -0.171750 ESP Fit Center 5351 is at 2.955478 5.352572 -0.171750 ESP Fit Center 5352 is at 2.660738 5.660097 -0.171750 ESP Fit Center 5353 is at 2.318266 5.913389 -0.171750 ESP Fit Center 5354 is at 1.937913 6.105158 -0.171750 ESP Fit Center 5355 is at 1.530623 6.229890 -0.171750 ESP Fit Center 5356 is at 1.108111 6.283994 -0.171750 ESP Fit Center 5357 is at 0.682533 6.265916 -0.171750 ESP Fit Center 5358 is at 0.266131 6.176175 -0.171750 ESP Fit Center 5359 is at -0.129114 6.017352 -0.171750 ESP Fit Center 5360 is at -0.491833 5.794017 -0.171750 ESP Fit Center 5361 is at -0.811591 5.512595 -0.171750 ESP Fit Center 5362 is at -1.079189 5.181181 -0.171750 ESP Fit Center 5363 is at 3.407300 4.199067 -0.582273 ESP Fit Center 5364 is at 3.297089 4.610381 -0.582273 ESP Fit Center 5365 is at 3.117128 4.996309 -0.582273 ESP Fit Center 5366 is at 2.872886 5.345123 -0.582273 ESP Fit Center 5367 is at 2.571783 5.646226 -0.582273 ESP Fit Center 5368 is at 2.222969 5.890468 -0.582273 ESP Fit Center 5369 is at 1.837041 6.070429 -0.582273 ESP Fit Center 5370 is at 1.425728 6.180640 -0.582273 ESP Fit Center 5371 is at 1.001524 6.217753 -0.582273 ESP Fit Center 5372 is at 0.577321 6.180640 -0.582273 ESP Fit Center 5373 is at 0.166007 6.070429 -0.582273 ESP Fit Center 5374 is at -0.219920 5.890468 -0.582273 ESP Fit Center 5375 is at -0.568734 5.646226 -0.582273 ESP Fit Center 5376 is at -0.869837 5.345123 -0.582273 ESP Fit Center 5377 is at -1.114079 4.996309 -0.582273 ESP Fit Center 5378 is at 3.269979 4.198912 -0.975922 ESP Fit Center 5379 is at 3.153436 4.608519 -0.975922 ESP Fit Center 5380 is at 2.963612 4.989737 -0.975922 ESP Fit Center 5381 is at 2.706971 5.329585 -0.975922 ESP Fit Center 5382 is at 2.392254 5.616488 -0.975922 ESP Fit Center 5383 is at 2.030176 5.840676 -0.975922 ESP Fit Center 5384 is at 1.633070 5.994516 -0.975922 ESP Fit Center 5385 is at 1.214457 6.072769 -0.975922 ESP Fit Center 5386 is at 0.788592 6.072769 -0.975922 ESP Fit Center 5387 is at 0.369979 5.994516 -0.975922 ESP Fit Center 5388 is at -0.027128 5.840676 -0.975922 ESP Fit Center 5389 is at -0.389205 5.616488 -0.975922 ESP Fit Center 5390 is at -0.703923 5.329585 -0.975922 ESP Fit Center 5391 is at -0.960563 4.989737 -0.975922 ESP Fit Center 5392 is at 3.111184 3.774864 -1.341959 ESP Fit Center 5393 is at 3.067999 4.199536 -1.341959 ESP Fit Center 5394 is at 2.940212 4.606821 -1.341959 ESP Fit Center 5395 is at 2.733056 4.980046 -1.341959 ESP Fit Center 5396 is at 2.455010 5.303930 -1.341959 ESP Fit Center 5397 is at 2.117458 5.565215 -1.341959 ESP Fit Center 5398 is at 1.734220 5.753202 -1.341959 ESP Fit Center 5399 is at 1.320985 5.860196 -1.341959 ESP Fit Center 5400 is at 0.894672 5.881816 -1.341959 ESP Fit Center 5401 is at 0.472733 5.817177 -1.341959 ESP Fit Center 5402 is at 0.072443 5.668926 -1.341959 ESP Fit Center 5403 is at -0.289811 5.443132 -1.341959 ESP Fit Center 5404 is at -0.599197 5.149038 -1.341959 ESP Fit Center 5405 is at -0.843049 4.798686 -1.341959 ESP Fit Center 5406 is at 2.855549 3.774864 -1.670399 ESP Fit Center 5407 is at 2.805573 4.202432 -1.670399 ESP Fit Center 5408 is at 2.658341 4.606949 -1.670399 ESP Fit Center 5409 is at 2.421789 4.966608 -1.670399 ESP Fit Center 5410 is at 2.108671 5.262020 -1.670399 ESP Fit Center 5411 is at 1.735866 5.477259 -1.670399 ESP Fit Center 5412 is at 1.323472 5.600722 -1.670399 ESP Fit Center 5413 is at 0.893722 5.625752 -1.670399 ESP Fit Center 5414 is at 0.469784 5.551000 -1.670399 ESP Fit Center 5415 is at 0.074512 5.380496 -1.670399 ESP Fit Center 5416 is at -0.270784 5.123433 -1.670399 ESP Fit Center 5417 is at -0.547490 4.793667 -1.670399 ESP Fit Center 5418 is at -0.740689 4.408978 -1.670399 ESP Fit Center 5419 is at 2.549340 3.774864 -1.952284 ESP Fit Center 5420 is at 2.491943 4.192460 -1.952284 ESP Fit Center 5421 is at 2.324008 4.579085 -1.952284 ESP Fit Center 5422 is at 2.057991 4.906064 -1.952284 ESP Fit Center 5423 is at 1.713620 5.149147 -1.952284 ESP Fit Center 5424 is at 1.316437 5.290306 -1.952284 ESP Fit Center 5425 is at 0.895898 5.319072 -1.952284 ESP Fit Center 5426 is at 0.483192 5.233311 -1.952284 ESP Fit Center 5427 is at 0.108929 5.039383 -1.952284 ESP Fit Center 5428 is at -0.199134 4.751672 -1.952284 ESP Fit Center 5429 is at -0.418150 4.391516 -1.952284 ESP Fit Center 5430 is at 2.491943 3.357269 -1.952284 ESP Fit Center 5431 is at 2.200912 3.774864 -2.179924 ESP Fit Center 5432 is at 2.128580 4.185079 -2.179924 ESP Fit Center 5433 is at 1.920308 4.545816 -2.179924 ESP Fit Center 5434 is at 1.601218 4.813564 -2.179924 ESP Fit Center 5435 is at 1.209796 4.956030 -2.179924 ESP Fit Center 5436 is at 0.793253 4.956030 -2.179924 ESP Fit Center 5437 is at 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2.692516 ESP Fit Center 5456 is at -3.176870 -0.509644 2.692516 ESP Fit Center 5457 is at -2.965684 -0.875430 2.692516 ESP Fit Center 5458 is at -2.543311 -0.875430 2.692516 ESP Fit Center 5459 is at -1.920151 -0.509644 2.593610 ESP Fit Center 5460 is at -2.031932 -0.092471 2.593610 ESP Fit Center 5461 is at -2.754497 0.324702 2.593610 ESP Fit Center 5462 is at -3.171670 0.212920 2.593610 ESP Fit Center 5463 is at -3.477062 -0.092471 2.593610 ESP Fit Center 5464 is at -3.171670 -1.232209 2.593610 ESP Fit Center 5465 is at -2.754497 -1.343990 2.593610 ESP Fit Center 5466 is at -2.337324 -1.232209 2.593610 ESP Fit Center 5467 is at -2.031932 -0.926817 2.593610 ESP Fit Center 5468 is at -1.528723 -0.509644 2.431475 ESP Fit Center 5469 is at -3.367384 0.551907 2.431475 ESP Fit Center 5470 is at -2.967351 -1.716796 2.431475 ESP Fit Center 5471 is at -2.541644 -1.716796 2.431475 ESP Fit Center 5472 is at -2.141610 -1.571196 2.431475 ESP Fit Center 5473 is at -1.815500 -1.297557 2.431475 ESP Fit Center 5474 is at -1.602646 -0.928884 2.431475 ESP Fit Center 5475 is at -2.754497 -2.096664 2.210104 ESP Fit Center 5476 is at -2.343746 -2.042588 2.210104 ESP Fit Center 5477 is at -1.960987 -1.884044 2.210104 ESP Fit Center 5478 is at -1.632304 -1.631837 2.210104 ESP Fit Center 5479 is at -1.380097 -1.303154 2.210104 ESP Fit Center 5480 is at -2.329663 -2.370965 -1.883431 ESP Fit Center 5481 is at -1.926131 -2.229764 -1.883431 ESP Fit Center 5482 is at -1.564138 -2.002308 -1.883431 ESP Fit Center 5483 is at -2.754497 -2.096664 -2.158588 ESP Fit Center 5484 is at -2.343746 -2.042588 -2.158588 ESP Fit Center 5485 is at -1.960987 -1.884044 -2.158588 ESP Fit Center 5486 is at -1.632304 -1.631837 -2.158588 ESP Fit Center 5487 is at -1.380097 -1.303154 -2.158588 ESP Fit Center 5488 is at -1.528723 -0.509644 -2.379960 ESP Fit Center 5489 is at -2.967351 -1.716796 -2.379960 ESP Fit Center 5490 is at -2.541644 -1.716796 -2.379960 ESP Fit Center 5491 is at -2.141610 -1.571196 -2.379960 ESP Fit Center 5492 is at -1.815500 -1.297557 -2.379960 ESP Fit Center 5493 is at -1.602646 -0.928884 -2.379960 ESP Fit Center 5494 is at -1.920151 -0.509644 -2.542095 ESP Fit Center 5495 is at -3.171670 -1.232209 -2.542095 ESP Fit Center 5496 is at -2.754497 -1.343990 -2.542095 ESP Fit Center 5497 is at -2.337324 -1.232209 -2.542095 ESP Fit Center 5498 is at -2.031932 -0.926817 -2.542095 ESP Fit Center 5499 is at -2.332124 -0.509644 -2.641001 ESP Fit Center 5500 is at -2.543311 -0.143858 -2.641001 ESP Fit Center 5501 is at -2.965684 -0.143858 -2.641001 ESP Fit Center 5502 is at -3.176870 -0.509644 -2.641001 ESP Fit Center 5503 is at -2.965684 -0.875430 -2.641001 ESP Fit Center 5504 is at -2.543311 -0.875430 -2.641001 ESP Fit Center 5505 is at -2.754497 -0.509644 -2.674242 ESP Fit Center 5506 is at -4.048279 -0.795784 2.700022 ESP Fit Center 5507 is at -3.625906 -0.795784 2.666780 ESP Fit Center 5508 is at -3.837092 -0.429998 2.666780 ESP Fit Center 5509 is at -4.259465 -0.429998 2.666780 ESP Fit Center 5510 is at -4.470652 -0.795784 2.666780 ESP Fit Center 5511 is at -4.259465 -1.161569 2.666780 ESP Fit Center 5512 is at -3.837092 -1.161569 2.666780 ESP Fit Center 5513 is at -3.631106 -0.073219 2.567874 ESP Fit Center 5514 is at -4.048279 0.038562 2.567874 ESP Fit Center 5515 is at -4.465452 -0.073219 2.567874 ESP Fit Center 5516 is at -3.835425 0.411369 2.405739 ESP Fit Center 5517 is at -3.435392 -1.857335 -2.405696 ESP Fit Center 5518 is at -3.631106 -0.073219 -2.567831 ESP Fit Center 5519 is at -4.770844 -1.212956 -2.567831 ESP Fit Center 5520 is at -4.048279 -1.630129 -2.567831 ESP Fit Center 5521 is at -3.631106 -1.518348 -2.567831 ESP Fit Center 5522 is at -3.325714 -1.212956 -2.567831 ESP Fit Center 5523 is at -3.625906 -0.795784 -2.666737 ESP Fit Center 5524 is at -3.837092 -0.429998 -2.666737 ESP Fit Center 5525 is at -4.259465 -0.429998 -2.666737 ESP Fit Center 5526 is at -4.470652 -0.795784 -2.666737 ESP Fit Center 5527 is at -4.259465 -1.161569 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0.943302 ESP Fit Center 5546 is at -0.764655 -2.843418 0.943302 ESP Fit Center 5547 is at -1.289245 -3.317649 0.538101 ESP Fit Center 5548 is at -0.922985 -3.121879 0.538101 ESP Fit Center 5549 is at -1.590719 -3.459526 0.116706 ESP Fit Center 5550 is at -1.202662 -3.325219 0.116706 ESP Fit Center 5551 is at -0.847036 -3.119898 0.116706 ESP Fit Center 5552 is at -1.289245 -3.317649 -0.304689 ESP Fit Center 5553 is at -0.922985 -3.121879 -0.304689 ESP Fit Center 5554 is at -1.483291 -3.258323 -0.709890 ESP Fit Center 5555 is at -1.102169 -3.088636 -0.709890 ESP Fit Center 5556 is at -0.764655 -2.843418 -0.709890 ESP Fit Center 5557 is at -1.788091 -3.129103 -1.083325 ESP Fit Center 5558 is at -1.388610 -3.009506 -1.083325 ESP Fit Center 5559 is at -1.027477 -2.801006 -1.083325 ESP Fit Center 5560 is at -2.204189 -2.884203 -1.410644 ESP Fit Center 5561 is at -1.789210 -2.855818 -1.410644 ESP Fit Center 5562 is at -1.397278 -2.716526 -1.410644 ESP Fit Center 5563 is at -1.057461 -2.476656 -1.410644 ESP Fit Center 5564 is at -1.891575 -2.542214 -1.679268 ESP Fit Center 5565 is at -1.499943 -2.399671 -1.679268 ESP Fit Center 5566 is at -1.180681 -2.131779 -1.679268 ESP Fit Center 5567 is at -4.343961 0.648634 2.450920 ESP Fit Center 5568 is at -3.914674 0.650700 2.288785 ESP Fit Center 5569 is at -4.127528 1.019373 2.288785 ESP Fit Center 5570 is at -4.453638 1.293013 2.288785 ESP Fit Center 5571 is at -3.944333 1.353654 2.067413 ESP Fit Center 5572 is at -4.273015 1.605861 2.067413 ESP Fit Center 5573 is at -4.655774 1.764405 2.067413 ESP Fit Center 5574 is at -4.238160 1.951580 1.792256 ESP Fit Center 5575 is at -4.641691 2.092782 1.792256 ESP Fit Center 5576 is at -5.066525 2.140649 1.792256 ESP Fit Center 5577 is at -5.377390 2.393573 1.470088 ESP Fit Center 5578 is at -5.889329 2.492096 1.108842 ESP Fit Center 5579 is at -6.269384 2.314873 1.108842 ESP Fit Center 5580 is at -6.098020 2.583032 0.717413 ESP Fit Center 5581 is at -6.471008 2.381181 0.717413 ESP Fit Center 5582 is at -6.805685 2.120691 0.717413 ESP Fit Center 5583 is at -6.277208 2.607560 0.305440 ESP Fit Center 5584 is at -6.634007 2.388914 0.305440 ESP Fit Center 5585 is at -6.952208 2.117144 0.305440 ESP Fit Center 5586 is at -7.223978 1.798942 0.305440 ESP Fit Center 5587 is at -7.442625 1.442144 0.305440 ESP Fit Center 5588 is at -7.602763 -0.592613 0.305440 ESP Fit Center 5589 is at -7.442625 -0.979222 0.305440 ESP Fit Center 5590 is at -7.223978 -1.336021 0.305440 ESP Fit Center 5591 is at -6.171011 2.695221 -0.116933 ESP Fit Center 5592 is at -6.534158 2.497747 -0.116933 ESP Fit Center 5593 is at -6.862905 2.247155 -0.116933 ESP Fit Center 5594 is at -7.149546 1.949315 -0.116933 ESP Fit Center 5595 is at -7.387363 1.611211 -0.116933 ESP Fit Center 5596 is at -7.570782 1.240767 -0.116933 ESP Fit Center 5597 is at -7.695503 0.846665 -0.116933 ESP Fit Center 5598 is at -7.758603 0.438144 -0.116933 ESP Fit Center 5599 is at -7.758603 0.024778 -0.116933 ESP Fit Center 5600 is at -7.695503 -0.383744 -0.116933 ESP Fit Center 5601 is at -7.570782 -0.777845 -0.116933 ESP Fit Center 5602 is at -7.387363 -1.148290 -0.116933 ESP Fit Center 5603 is at -7.149546 -1.486394 -0.116933 ESP Fit Center 5604 is at -6.277208 2.607560 -0.539306 ESP Fit Center 5605 is at -6.634007 2.388914 -0.539306 ESP Fit Center 5606 is at -6.952208 2.117144 -0.539306 ESP Fit Center 5607 is at -7.223978 1.798942 -0.539306 ESP Fit Center 5608 is at -7.442625 1.442144 -0.539306 ESP Fit Center 5609 is at -7.602763 1.055535 -0.539306 ESP Fit Center 5610 is at -6.098020 2.583032 -0.951279 ESP Fit Center 5611 is at -6.471008 2.381181 -0.951279 ESP Fit Center 5612 is at -6.805685 2.120691 -0.951279 ESP Fit Center 5613 is at -7.092922 1.808669 -0.951279 ESP Fit Center 5614 is at -7.324884 1.453624 -0.951279 ESP Fit Center 5615 is at -6.269384 2.314873 -1.342707 ESP Fit Center 5616 is at -6.612891 2.074347 -1.342707 ESP Fit Center 5617 is at -6.909412 1.777826 -1.342707 ESP Fit Center 5618 is at -5.780955 2.295669 -1.703953 ESP Fit Center 5619 is at -6.158698 2.123160 -1.703953 ESP Fit Center 5620 is at -5.491360 2.092782 -2.026121 ESP Fit Center 5621 is at -5.894891 1.951580 -2.026121 ESP Fit Center 5622 is at -5.066525 1.818481 -2.301279 ESP Fit Center 5623 is at -5.477276 1.764405 -2.301279 ESP Fit Center 5624 is at -3.840751 0.231461 -2.522650 ESP Fit Center 5625 is at -3.914674 0.650700 -2.522650 ESP Fit Center 5626 is at -4.127528 1.019373 -2.522650 ESP Fit Center 5627 is at -4.453638 1.293013 -2.522650 ESP Fit Center 5628 is at -4.853672 1.438613 -2.522650 ESP Fit Center 5629 is at -4.232179 0.231461 -2.684785 ESP Fit Center 5630 is at -4.343961 0.648634 -2.684785 ESP Fit Center 5631 is at -4.649352 0.954026 -2.684785 ESP Fit Center 5632 is at -4.343961 -0.185712 -2.684785 ESP Fit Center 5633 is at -3.684504 -2.159232 2.697573 ESP Fit Center 5634 is at -3.796285 -1.742059 2.697573 ESP Fit Center 5635 is at -3.796285 -2.576405 2.697573 ESP Fit Center 5636 is at -3.293076 -2.159232 2.535438 ESP Fit Center 5637 is at -3.366999 -1.739992 2.535438 ESP Fit Center 5638 is at -3.905963 -3.220784 2.535438 ESP Fit Center 5639 is at -3.579852 -2.947145 2.535438 ESP Fit Center 5640 is at -3.366999 -2.578471 2.535438 ESP Fit Center 5641 is at -2.931830 -2.159232 2.314067 ESP Fit Center 5642 is at -4.108099 -3.692176 2.314067 ESP Fit Center 5643 is at -3.725340 -3.533632 2.314067 ESP Fit Center 5644 is at -3.396657 -3.281425 2.314067 ESP Fit Center 5645 is at -3.144450 -2.952742 2.314067 ESP Fit Center 5646 is at -2.985906 -2.569983 2.314067 ESP Fit Center 5647 is at -4.518850 -4.068420 2.038909 ESP Fit Center 5648 is at -4.094016 -4.020553 2.038909 ESP Fit Center 5649 is at -4.829715 -4.321344 1.716741 ESP Fit Center 5650 is at -4.414915 -4.341104 1.716741 ESP Fit Center 5651 is at -5.341654 -4.419867 1.355495 ESP Fit Center 5652 is at -4.936598 -4.528401 1.355495 ESP Fit Center 5653 is at -4.518850 -4.564950 1.355495 ESP Fit Center 5654 is at -5.923332 -4.308952 0.964067 ESP Fit Center 5655 is at -5.550345 -4.510803 0.964067 ESP Fit Center 5656 is at -5.149221 -4.648509 0.964067 ESP Fit Center 5657 is at -4.730902 -4.718314 0.964067 ESP Fit Center 5658 is at -6.676303 -3.726713 0.552094 ESP Fit Center 5659 is at -6.404533 -4.044915 0.552094 ESP Fit Center 5660 is at -6.086331 -4.316685 0.552094 ESP Fit Center 5661 is at -5.729533 -4.535331 0.552094 ESP Fit Center 5662 is at -5.342924 -4.695470 0.552094 ESP Fit Center 5663 is at -4.936023 -4.793158 0.552094 ESP Fit Center 5664 is at -4.518850 -4.825990 0.552094 ESP Fit Center 5665 is at -7.147828 -1.544027 0.129721 ESP Fit Center 5666 is at -7.210928 -1.952549 0.129721 ESP Fit Center 5667 is at -7.210928 -2.365915 0.129721 ESP Fit Center 5668 is at -7.147828 -2.774436 0.129721 ESP Fit Center 5669 is at -7.023107 -3.168538 0.129721 ESP Fit Center 5670 is at -6.839688 -3.538982 0.129721 ESP Fit Center 5671 is at -6.601871 -3.877087 0.129721 ESP Fit Center 5672 is at -6.315229 -4.174926 0.129721 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Center 5817 is at -5.773032 2.950243 0.163461 ESP Fit Center 5818 is at -3.698762 3.153583 -0.257934 ESP Fit Center 5819 is at -4.086819 3.287891 -0.257934 ESP Fit Center 5820 is at -4.493282 3.346331 -0.257934 ESP Fit Center 5821 is at -4.903459 3.326792 -0.257934 ESP Fit Center 5822 is at -5.302525 3.229980 -0.257934 ESP Fit Center 5823 is at -5.676058 3.059393 -0.257934 ESP Fit Center 5824 is at -6.010558 2.821197 -0.257934 ESP Fit Center 5825 is at -3.785345 3.146013 -0.679329 ESP Fit Center 5826 is at -4.182760 3.266568 -0.679329 ESP Fit Center 5827 is at -4.596058 3.307274 -0.679329 ESP Fit Center 5828 is at -5.009357 3.266568 -0.679329 ESP Fit Center 5829 is at -5.406772 3.146013 -0.679329 ESP Fit Center 5830 is at -5.773032 2.950243 -0.679329 ESP Fit Center 5831 is at -6.094062 2.686781 -0.679329 ESP Fit Center 5832 is at -3.598269 2.917001 -1.084530 ESP Fit Center 5833 is at -3.979390 3.086687 -1.084530 ESP Fit Center 5834 is at -4.387464 3.173426 -1.084530 ESP Fit Center 5835 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Center 5890 is at -6.593850 -0.514555 2.577394 ESP Fit Center 5891 is at -6.274588 -0.782448 2.577394 ESP Fit Center 5892 is at -5.882955 -0.924990 2.577394 ESP Fit Center 5893 is at -4.546911 -0.153625 2.577394 ESP Fit Center 5894 is at -4.632074 1.373053 2.308771 ESP Fit Center 5895 is at -4.971891 1.612922 2.308771 ESP Fit Center 5896 is at -5.363823 1.752215 2.308771 ESP Fit Center 5897 is at -5.778802 1.780600 2.308771 ESP Fit Center 5898 is at -6.186051 1.695973 2.308771 ESP Fit Center 5899 is at -6.555365 1.504610 2.308771 ESP Fit Center 5900 is at -6.859355 1.220703 2.308771 ESP Fit Center 5901 is at -7.075475 0.865308 2.308771 ESP Fit Center 5902 is at -7.187697 0.464785 2.308771 ESP Fit Center 5903 is at -7.187697 0.048836 2.308771 ESP Fit Center 5904 is at -7.075475 -0.351688 2.308771 ESP Fit Center 5905 is at -6.859355 -0.707082 2.308771 ESP Fit Center 5906 is at -6.555365 -0.990989 2.308771 ESP Fit Center 5907 is at -5.362704 2.025500 1.981452 ESP Fit Center 5908 is at 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Center 5945 is at -7.747077 0.865353 0.781420 ESP Fit Center 5946 is at -7.824791 0.462131 0.781420 ESP Fit Center 5947 is at -7.824791 0.051489 0.781420 ESP Fit Center 5948 is at -7.747077 -0.351732 0.781420 ESP Fit Center 5949 is at -7.594457 -0.732959 0.781420 ESP Fit Center 5950 is at -7.372447 -1.078413 0.781420 ESP Fit Center 5951 is at -7.089071 -1.375609 0.781420 ESP Fit Center 5952 is at -7.631807 1.067524 0.360025 ESP Fit Center 5953 is at -7.752362 0.670108 0.360025 ESP Fit Center 5954 is at -7.793068 0.256810 0.360025 ESP Fit Center 5955 is at -7.752362 -0.156488 0.360025 ESP Fit Center 5956 is at -7.631807 -0.553903 0.360025 ESP Fit Center 5957 is at -7.189200 -2.023914 -0.313677 ESP Fit Center 5958 is at -7.229907 -2.437212 -0.313677 ESP Fit Center 5959 is at -7.189200 -2.850510 -0.313677 ESP Fit Center 5960 is at -7.068646 -3.247926 -0.313677 ESP Fit Center 5961 is at -6.872876 -3.614186 -0.313677 ESP Fit Center 5962 is at -6.609414 -3.935215 -0.313677 ESP Fit Center 5963 is at -6.288384 -4.198678 -0.313677 ESP Fit Center 5964 is at -7.183915 -1.828670 -0.735072 ESP Fit Center 5965 is at -7.261630 -2.231891 -0.735072 ESP Fit Center 5966 is at -7.261630 -2.642533 -0.735072 ESP Fit Center 5967 is at -7.183915 -3.045755 -0.735072 ESP Fit Center 5968 is at -7.031295 -3.426982 -0.735072 ESP Fit Center 5969 is at -6.809285 -3.772436 -0.735072 ESP Fit Center 5970 is at -6.525910 -4.069631 -0.735072 ESP Fit Center 5971 is at -6.191411 -4.307827 -0.735072 ESP Fit Center 5972 is at -5.817877 -4.478414 -0.735072 ESP Fit Center 5973 is at -5.418811 -4.575227 -0.735072 ESP Fit Center 5974 is at -7.189200 -2.023914 -1.156467 ESP Fit Center 5975 is at -7.229907 -2.437212 -1.156467 ESP Fit Center 5976 is at -7.189200 -2.850510 -1.156467 ESP Fit Center 5977 is at -7.068646 -3.247926 -1.156467 ESP Fit Center 5978 is at -6.872876 -3.614186 -1.156467 ESP Fit Center 5979 is at -6.609414 -3.935215 -1.156467 ESP Fit Center 5980 is at -6.288384 -4.198678 -1.156467 ESP Fit 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2.812766 ESP Fit Center 6089 is at -6.015112 -1.017585 2.544143 ESP Fit Center 6090 is at -6.319102 -1.301492 2.544143 ESP Fit Center 6091 is at -6.535222 -1.656886 2.544143 ESP Fit Center 6092 is at -6.647443 -2.057410 2.544143 ESP Fit Center 6093 is at -6.647443 -2.473359 2.544143 ESP Fit Center 6094 is at -6.535222 -2.873882 2.544143 ESP Fit Center 6095 is at -6.319102 -3.229277 2.544143 ESP Fit Center 6096 is at -6.015112 -3.513184 2.544143 ESP Fit Center 6097 is at -5.645797 -3.704547 2.544143 ESP Fit Center 6098 is at -5.238549 -3.789174 2.544143 ESP Fit Center 6099 is at -4.823570 -3.760789 2.544143 ESP Fit Center 6100 is at -4.431638 -3.621496 2.544143 ESP Fit Center 6101 is at -4.091820 -3.381627 2.544143 ESP Fit Center 6102 is at -6.634833 -1.278480 2.216824 ESP Fit Center 6103 is at -6.821982 -1.651125 2.216824 ESP Fit Center 6104 is at -6.918149 -2.056884 2.216824 ESP Fit Center 6105 is at -6.918149 -2.473884 2.216824 ESP Fit Center 6106 is at -6.821982 -2.879644 2.216824 ESP Fit Center 6107 is at -6.634833 -3.252288 2.216824 ESP Fit Center 6108 is at -6.366791 -3.571729 2.216824 ESP Fit Center 6109 is at -6.032306 -3.820744 2.216824 ESP Fit Center 6110 is at -5.649410 -3.985909 2.216824 ESP Fit Center 6111 is at -5.238745 -4.058320 2.216824 ESP Fit Center 6112 is at -4.822451 -4.034074 2.216824 ESP Fit Center 6113 is at -4.422969 -3.914477 2.216824 ESP Fit Center 6114 is at -6.957371 -1.453709 1.843388 ESP Fit Center 6115 is at -7.086290 -1.850480 1.843388 ESP Fit Center 6116 is at -7.129898 -2.265384 1.843388 ESP Fit Center 6117 is at -7.086290 -2.680289 1.843388 ESP Fit Center 6118 is at -6.957371 -3.077060 1.843388 ESP Fit Center 6119 is at -6.748776 -3.438357 1.843388 ESP Fit Center 6120 is at -6.469622 -3.748389 1.843388 ESP Fit Center 6121 is at -6.132108 -3.993607 1.843388 ESP Fit Center 6122 is at -5.750987 -4.163293 1.843388 ESP Fit Center 6123 is at -5.342913 -4.250032 1.843388 ESP Fit Center 6124 is at -4.925724 -4.250032 1.843388 ESP Fit Center 6125 is at -7.091554 -1.454671 1.438187 ESP Fit Center 6126 is at -7.212108 -1.852086 1.438187 ESP Fit Center 6127 is at -7.252815 -2.265384 1.438187 ESP Fit Center 6128 is at -7.212108 -2.678682 1.438187 ESP Fit Center 6129 is at -7.091554 -3.076098 1.438187 ESP Fit Center 6130 is at -6.895784 -3.442358 1.438187 ESP Fit Center 6131 is at -6.632322 -3.763387 1.438187 ESP Fit Center 6132 is at -6.311292 -4.026850 1.438187 ESP Fit Center 6133 is at -5.945032 -4.222620 1.438187 ESP Fit Center 6134 is at -5.547617 -4.343174 1.438187 ESP Fit Center 6135 is at -7.206823 -1.656842 1.016792 ESP Fit Center 6136 is at -7.284538 -2.060063 1.016792 ESP Fit Center 6137 is at -7.284538 -2.470705 1.016792 ESP Fit Center 6138 is at -7.206823 -2.873927 1.016792 ESP Fit Center 6139 is at -7.054203 -3.255154 1.016792 ESP Fit Center 6140 is at -6.832193 -3.600608 1.016792 ESP Fit Center 6141 is at -6.548818 -3.897803 1.016792 ESP Fit Center 6142 is at -6.214318 -4.135999 1.016792 ESP Fit Center 6143 is at -7.091554 -1.454671 0.595397 ESP Fit Center 6144 is at -7.212108 -1.852086 0.595397 ESP Fit Center 6145 is at -7.252815 -2.265384 0.595397 ESP Fit Center 6146 is at -7.212108 -2.678682 0.595397 ESP Fit Center 6147 is at -7.091554 -3.076098 0.595397 ESP Fit Center 6148 is at -6.895784 -3.442358 0.595397 ESP Fit Center 6149 is at -2.855099 -2.838335 2.203032 ESP Fit Center 6150 is at -3.268397 -3.554188 2.203032 ESP Fit Center 6151 is at -2.965842 -3.251633 2.203032 ESP Fit Center 6152 is at -2.481663 -2.838335 2.003427 ESP Fit Center 6153 is at -2.554034 -2.427900 2.003427 ESP Fit Center 6154 is at -3.890078 -4.020135 2.003427 ESP Fit Center 6155 is at -3.473312 -4.020135 2.003427 ESP Fit Center 6156 is at -3.081679 -3.877592 2.003427 ESP Fit Center 6157 is at -2.762417 -3.609700 2.003427 ESP Fit Center 6158 is at -2.554034 -3.248770 2.003427 ESP Fit Center 6159 is at -2.154344 -2.838335 1.734803 ESP Fit Center 6160 is at -3.785925 -4.362125 1.734803 ESP Fit Center 6161 is at 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0.207452 ESP Fit Center 6198 is at -1.676420 -3.641125 0.207452 ESP Fit Center 6199 is at -4.094993 -4.916124 -0.213943 ESP Fit Center 6200 is at -3.681695 -4.956831 -0.213943 ESP Fit Center 6201 is at -3.268397 -4.916124 -0.213943 ESP Fit Center 6202 is at -2.870982 -4.795570 -0.213943 ESP Fit Center 6203 is at -2.504722 -4.599800 -0.213943 ESP Fit Center 6204 is at -2.183692 -4.336338 -0.213943 ESP Fit Center 6205 is at -1.920230 -4.015308 -0.213943 ESP Fit Center 6206 is at -1.724460 -3.649048 -0.213943 ESP Fit Center 6207 is at -3.890290 -4.822982 -0.619144 ESP Fit Center 6208 is at -3.473100 -4.822982 -0.619144 ESP Fit Center 6209 is at -3.065027 -4.736244 -0.619144 ESP Fit Center 6210 is at -2.683905 -4.566557 -0.619144 ESP Fit Center 6211 is at -2.346391 -4.321339 -0.619144 ESP Fit Center 6212 is at -2.067237 -4.011307 -0.619144 ESP Fit Center 6213 is at -1.858642 -3.650010 -0.619144 ESP Fit Center 6214 is at -3.786122 -4.631270 -0.992579 ESP Fit Center 6215 is at -3.369827 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1.169264 -4.835746 0.231467 ESP Fit Center 6234 is at 4.676154 -4.477208 0.576568 ESP Fit Center 6235 is at 4.963795 -4.177088 0.576568 ESP Fit Center 6236 is at 5.196578 -3.832674 0.576568 ESP Fit Center 6237 is at 4.940388 -4.520867 0.226723 ESP Fit Center 6238 is at 5.211842 -4.203036 0.226723 ESP Fit Center 6239 is at 5.430234 -3.846652 0.226723 ESP Fit Center 6240 is at 5.162209 -4.523743 -0.148834 ESP Fit Center 6241 is at 5.414430 -4.197106 -0.148834 ESP Fit Center 6242 is at 5.616405 -3.837225 -0.148834 ESP Fit Center 6243 is at 5.306965 -4.525407 -0.543104 ESP Fit Center 6244 is at 5.547831 -4.193885 -0.543104 ESP Fit Center 6245 is at 5.349675 -4.561245 -0.948745 ESP Fit Center 6246 is at 5.595113 -4.223430 -0.948745 ESP Fit Center 6247 is at 0.635507 -4.396623 -1.358200 ESP Fit Center 6248 is at 5.349675 -4.561245 -1.358200 ESP Fit Center 6249 is at 5.595113 -4.223430 -1.358200 ESP Fit Center 6250 is at 0.463460 -4.016334 -1.763841 ESP Fit Center 6251 is at 0.680613 -4.363852 -1.763841 ESP Fit Center 6252 is at 0.944017 -4.677765 -1.763841 ESP Fit Center 6253 is at 5.306965 -4.525407 -1.763841 ESP Fit Center 6254 is at 5.547831 -4.193885 -1.763841 ESP Fit Center 6255 is at 0.237658 -2.843720 -2.158111 ESP Fit Center 6256 is at 0.297745 -3.252006 -2.158111 ESP Fit Center 6257 is at 0.416639 -3.647192 -2.158111 ESP Fit Center 6258 is at 0.591805 -4.020856 -2.158111 ESP Fit Center 6259 is at 0.819511 -4.365033 -2.158111 ESP Fit Center 6260 is at 1.094903 -4.672389 -2.158111 ESP Fit Center 6261 is at 5.162209 -4.523743 -2.158111 ESP Fit Center 6262 is at 5.414430 -4.197106 -2.158111 ESP Fit Center 6263 is at 5.616405 -3.837225 -2.158111 ESP Fit Center 6264 is at 0.683565 -3.846652 -2.533668 ESP Fit Center 6265 is at 0.901957 -4.203036 -2.533668 ESP Fit Center 6266 is at 1.173411 -4.520867 -2.533668 ESP Fit Center 6267 is at 4.940388 -4.520867 -2.533668 ESP Fit Center 6268 is at 5.211842 -4.203036 -2.533668 ESP Fit Center 6269 is at 5.430234 -3.846652 -2.533668 ESP Fit Center 6270 is at 4.341929 -0.550357 -2.883513 ESP Fit Center 6271 is at 1.026297 -4.009826 -2.883513 ESP Fit Center 6272 is at 1.287450 -4.333258 -2.883513 ESP Fit Center 6273 is at 1.599507 -4.607902 -2.883513 ESP Fit Center 6274 is at 4.341929 -4.724399 -2.883513 ESP Fit Center 6275 is at 4.676154 -4.477208 -2.883513 ESP Fit Center 6276 is at 4.963795 -4.177088 -2.883513 ESP Fit Center 6277 is at 5.196578 -3.832674 -2.883513 ESP Fit Center 6278 is at 5.367807 -3.453874 -2.883513 ESP Fit Center 6279 is at 4.643692 -1.124374 -3.201132 ESP Fit Center 6280 is at 4.328679 -0.851414 -3.201132 ESP Fit Center 6281 is at 3.967700 -0.643003 -3.201132 ESP Fit Center 6282 is at 1.621112 -4.294365 -3.201132 ESP Fit Center 6283 is at 1.960646 -4.536146 -3.201132 ESP Fit Center 6284 is at 2.339800 -4.709300 -3.201132 ESP Fit Center 6285 is at 3.573803 -4.768083 -3.201132 ESP Fit Center 6286 is at 3.967700 -4.631753 -3.201132 ESP Fit Center 6287 is at 4.328679 -4.423342 -3.201132 ESP Fit Center 6288 is at 4.643692 -4.150382 -3.201132 ESP Fit Center 6289 is at 4.901355 -3.822737 -3.201132 ESP Fit Center 6290 is at 5.092354 -3.452251 -3.201132 ESP Fit Center 6291 is at 5.209786 -3.052313 -3.201132 ESP Fit Center 6292 is at 4.950163 -2.637378 -3.480606 ESP Fit Center 6293 is at 4.905900 -2.230382 -3.480606 ESP Fit Center 6294 is at 4.775179 -1.842417 -3.480606 ESP Fit Center 6295 is at 4.564114 -1.491624 -3.480606 ESP Fit Center 6296 is at 4.282573 -1.194404 -3.480606 ESP Fit Center 6297 is at 1.994424 -4.204412 -3.480606 ESP Fit Center 6298 is at 2.356130 -4.396176 -3.480606 ESP Fit Center 6299 is at 2.750604 -4.505701 -3.480606 ESP Fit Center 6300 is at 3.159399 -4.527865 -3.480606 ESP Fit Center 6301 is at 3.563401 -4.461632 -3.480606 ESP Fit Center 6302 is at 3.943720 -4.310099 -3.480606 ESP Fit Center 6303 is at 4.282573 -4.080352 -3.480606 ESP Fit Center 6304 is at 4.564114 -3.783132 -3.480606 ESP Fit Center 6305 is at 4.775179 -3.432339 -3.480606 ESP Fit Center 6306 is at 4.905900 -3.044374 -3.480606 ESP Fit Center 6307 is at 4.615651 -2.637378 -3.716731 ESP Fit Center 6308 is at 4.557849 -2.216832 -3.716731 ESP Fit Center 6309 is at 4.388727 -1.827476 -3.716731 ESP Fit Center 6310 is at 2.534905 -4.106129 -3.716731 ESP Fit Center 6311 is at 2.950527 -4.192496 -3.716731 ESP Fit Center 6312 is at 3.374037 -4.163527 -3.716731 ESP Fit Center 6313 is at 3.774027 -4.021371 -3.716731 ESP Fit Center 6314 is at 4.120830 -3.776570 -3.716731 ESP Fit Center 6315 is at 4.388727 -3.447280 -3.716731 ESP Fit Center 6316 is at 4.557849 -3.057924 -3.716731 ESP Fit Center 6317 is at 4.252103 -2.637378 -3.905106 ESP Fit Center 6318 is at 4.180023 -2.228594 -3.905106 ESP Fit Center 6319 is at 3.264444 -3.814423 -3.905106 ESP Fit Center 6320 is at 3.654501 -3.672454 -3.905106 ESP Fit Center 6321 is at 3.972478 -3.405640 -3.905106 ESP Fit Center 6322 is at 4.180023 -3.046162 -3.905106 ESP Fit Center 6323 is at 2.811825 -2.486156 4.042131 ESP Fit Center 6324 is at 3.229143 -2.486156 4.010857 ESP Fit Center 6325 is at 3.020484 -2.124748 4.010857 ESP Fit Center 6326 is at 2.603165 -2.124748 4.010857 ESP Fit Center 6327 is at 2.394506 -2.486156 4.010857 ESP Fit Center 6328 is at 2.603165 -2.847565 4.010857 ESP Fit Center 6329 is at 3.020484 -2.847565 4.010857 ESP Fit Center 6330 is at 3.637139 -2.486156 3.917735 ESP Fit Center 6331 is at 3.526568 -2.073499 3.917735 ESP Fit Center 6332 is at 3.224482 -1.771413 3.917735 ESP Fit Center 6333 is at 2.811825 -1.660842 3.917735 ESP Fit Center 6334 is at 2.399167 -1.771413 3.917735 ESP Fit Center 6335 is at 2.097081 -2.073499 3.917735 ESP Fit Center 6336 is at 1.986510 -2.486156 3.917735 ESP Fit Center 6337 is at 2.097081 -2.898814 3.917735 ESP Fit Center 6338 is at 2.399167 -3.200900 3.917735 ESP Fit Center 6339 is at 2.811825 -3.311471 3.917735 ESP Fit Center 6340 is at 3.224482 -3.200900 3.917735 ESP Fit Center 6341 is at 3.526568 -2.898814 3.917735 ESP Fit Center 6342 is at 4.026699 -2.486156 3.764844 ESP Fit Center 6343 is at 3.953433 -2.070645 3.764844 ESP Fit Center 6344 is at 3.742472 -1.705250 3.764844 ESP Fit Center 6345 is at 3.419262 -1.434044 3.764844 ESP Fit Center 6346 is at 3.022785 -1.289739 3.764844 ESP Fit Center 6347 is at 2.600864 -1.289739 3.764844 ESP Fit Center 6348 is at 2.204387 -1.434044 3.764844 ESP Fit Center 6349 is at 1.881177 -1.705250 3.764844 ESP Fit Center 6350 is at 1.670216 -2.070645 3.764844 ESP Fit Center 6351 is at 1.596950 -2.486156 3.764844 ESP Fit Center 6352 is at 1.670216 -2.901668 3.764844 ESP Fit Center 6353 is at 1.881177 -3.267063 3.764844 ESP Fit Center 6354 is at 2.204387 -3.538269 3.764844 ESP Fit Center 6355 is at 2.600864 -3.682574 3.764844 ESP Fit Center 6356 is at 3.022785 -3.682574 3.764844 ESP Fit Center 6357 is at 3.419262 -3.538269 3.764844 ESP Fit Center 6358 is at 3.742472 -3.267063 3.764844 ESP Fit Center 6359 is at 3.953433 -2.901668 3.764844 ESP Fit Center 6360 is at 3.600473 -1.120178 3.555600 ESP Fit Center 6361 is at 3.220059 -0.962605 3.555600 ESP Fit Center 6362 is at 2.811825 -0.908860 3.555600 ESP Fit Center 6363 is at 2.403590 -0.962605 3.555600 ESP Fit Center 6364 is at 2.023177 -1.120178 3.555600 ESP Fit Center 6365 is at 1.696508 -1.370840 3.555600 ESP Fit Center 6366 is at 1.445846 -1.697508 3.555600 ESP Fit Center 6367 is at 1.288274 -2.077922 3.555600 ESP Fit Center 6368 is at 1.234528 -2.486156 3.555600 ESP Fit Center 6369 is at 1.288274 -2.894391 3.555600 ESP Fit Center 6370 is at 1.445846 -3.274805 3.555600 ESP Fit Center 6371 is at 1.696508 -3.601473 3.555600 ESP Fit Center 6372 is at 2.023177 -3.852135 3.555600 ESP Fit Center 6373 is at 2.403590 -4.009708 3.555600 ESP Fit Center 6374 is at 2.811825 -4.063453 3.555600 ESP Fit Center 6375 is at 3.220059 -4.009708 3.555600 ESP Fit Center 6376 is at 3.600473 -3.852135 3.555600 ESP Fit Center 6377 is at 3.927141 -3.601473 3.555600 ESP Fit Center 6378 is at 4.177803 -3.274805 3.555600 ESP Fit Center 6379 is at 4.335376 -2.894391 3.555600 ESP Fit Center 6380 is at 3.321328 -0.651091 3.294676 ESP Fit Center 6381 is at 2.914931 -0.584466 3.294676 ESP Fit Center 6382 is at 2.503713 -0.606761 3.294676 ESP Fit Center 6383 is at 2.106903 -0.716935 3.294676 ESP Fit Center 6384 is at 1.743053 -0.909836 3.294676 ESP Fit Center 6385 is at 1.429178 -1.176444 3.294676 ESP Fit Center 6386 is at 1.179954 -1.504293 3.294676 ESP Fit Center 6387 is at 1.007035 -1.878052 3.294676 ESP Fit Center 6388 is at 0.918505 -2.280246 3.294676 ESP Fit Center 6389 is at 0.918505 -2.692067 3.294676 ESP Fit Center 6390 is at 1.007035 -3.094261 3.294676 ESP Fit Center 6391 is at 1.179954 -3.468020 3.294676 ESP Fit Center 6392 is at 1.429178 -3.795869 3.294676 ESP Fit Center 6393 is at 1.743053 -4.062477 3.294676 ESP Fit Center 6394 is at 2.106903 -4.255377 3.294676 ESP Fit Center 6395 is at 2.503713 -4.365551 3.294676 ESP Fit Center 6396 is at 2.914931 -4.387847 3.294676 ESP Fit Center 6397 is at 3.321328 -4.321222 3.294676 ESP Fit Center 6398 is at 3.703901 -4.168791 3.294676 ESP Fit Center 6399 is at 4.044761 -3.937682 3.294676 ESP Fit Center 6400 is at 4.327971 -3.638701 3.294676 ESP Fit Center 6401 is at 4.540287 -3.285828 3.294676 ESP Fit Center 6402 is at 3.327931 -0.358736 2.987902 ESP Fit Center 6403 is at 2.915988 -0.299508 2.987902 ESP Fit Center 6404 is at 2.500279 -0.319310 2.987902 ESP Fit Center 6405 is at 2.095831 -0.417429 2.987902 ESP Fit Center 6406 is at 1.717261 -0.590316 2.987902 ESP Fit Center 6407 is at 1.378251 -0.831724 2.987902 ESP Fit Center 6408 is at 1.091054 -1.132927 2.987902 ESP Fit Center 6409 is at 0.866050 -1.483040 2.987902 ESP Fit Center 6410 is at 0.711372 -1.869408 2.987902 ESP Fit Center 6411 is at 0.632609 -2.278067 2.987902 ESP Fit Center 6412 is at 0.632609 -2.694246 2.987902 ESP Fit Center 6413 is at 0.711372 -3.102905 2.987902 ESP Fit Center 6414 is at 0.866050 -3.489273 2.987902 ESP Fit Center 6415 is at 1.091054 -3.839386 2.987902 ESP Fit Center 6416 is at 1.378251 -4.140589 2.987902 ESP Fit Center 6417 is at 1.717261 -4.381997 2.987902 ESP Fit Center 6418 is at 2.095831 -4.554884 2.987902 ESP Fit Center 6419 is at 2.500279 -4.653002 2.987902 ESP Fit Center 6420 is at 2.915988 -4.672805 2.987902 ESP Fit Center 6421 is at 3.327931 -4.613577 2.987902 ESP Fit Center 6422 is at 3.721221 -4.477457 2.987902 ESP Fit Center 6423 is at 4.081644 -4.269368 2.987902 ESP Fit Center 6424 is at 4.396171 -3.996828 2.987902 ESP Fit Center 6425 is at 4.653436 -3.669688 2.987902 ESP Fit Center 6426 is at 0.602213 -1.487349 2.642131 ESP Fit Center 6427 is at 0.465197 -1.875142 2.642131 ESP Fit Center 6428 is at 0.395689 -2.280513 2.642131 ESP Fit Center 6429 is at 0.395689 -2.691800 2.642131 ESP Fit Center 6430 is at 0.465197 -3.097171 2.642131 ESP Fit Center 6431 is at 0.602213 -3.484964 2.642131 ESP Fit Center 6432 is at 0.802795 -3.844023 2.642131 ESP Fit Center 6433 is at 1.061174 -4.164019 2.642131 ESP Fit Center 6434 is at 1.369916 -4.435746 2.642131 ESP Fit Center 6435 is at 1.720139 -4.651387 2.642131 ESP Fit Center 6436 is at 2.101767 -4.804738 2.642131 ESP Fit Center 6437 is at 2.503823 -4.891387 2.642131 ESP Fit Center 6438 is at 2.914739 -4.908843 2.642131 ESP Fit Center 6439 is at 3.322695 -4.856602 2.642131 ESP Fit Center 6440 is at 3.715954 -4.736168 2.642131 ESP Fit Center 6441 is at 4.083202 -4.551005 2.642131 ESP Fit Center 6442 is at 4.413876 -4.306440 2.642131 ESP Fit Center 6443 is at 4.698461 -4.009509 2.642131 ESP Fit Center 6444 is at 0.237468 -2.078418 2.265086 ESP Fit Center 6445 is at 0.205378 -2.486156 2.265086 ESP Fit Center 6446 is at 0.237468 -2.893895 2.265086 ESP Fit Center 6447 is at 0.332947 -3.291593 2.265086 ESP Fit Center 6448 is at 0.489464 -3.669458 2.265086 ESP Fit Center 6449 is at 0.703165 -4.018187 2.265086 ESP Fit Center 6450 is at 0.968789 -4.329192 2.265086 ESP Fit Center 6451 is at 1.279794 -4.594816 2.265086 ESP Fit Center 6452 is at 1.628523 -4.808517 2.265086 ESP Fit Center 6453 is at 2.006388 -4.965034 2.265086 ESP Fit Center 6454 is at 2.404087 -5.060513 2.265086 ESP Fit Center 6455 is at 2.811825 -5.092603 2.265086 ESP Fit Center 6456 is at 3.219563 -5.060513 2.265086 ESP Fit Center 6457 is at 3.617261 -4.965034 2.265086 ESP Fit Center 6458 is at 3.995127 -4.808517 2.265086 ESP Fit Center 6459 is at 4.343855 -4.594816 2.265086 ESP Fit Center 6460 is at 4.654861 -4.329192 2.265086 ESP Fit Center 6461 is at 4.920484 -4.018187 2.265086 ESP Fit Center 6462 is at 0.465373 -3.881134 1.865190 ESP Fit Center 6463 is at 0.705815 -4.222970 1.865190 ESP Fit Center 6464 is at 0.995620 -4.524096 1.865190 ESP Fit Center 6465 is at 1.327995 -4.777455 1.865190 ESP Fit Center 6466 is at 1.695150 -4.977107 1.865190 ESP Fit Center 6467 is at 2.088479 -5.118374 1.865190 ESP Fit Center 6468 is at 2.498762 -5.197944 1.865190 ESP Fit Center 6469 is at 2.916383 -5.213951 1.865190 ESP Fit Center 6470 is at 3.331554 -5.166022 1.865190 ESP Fit Center 6471 is at 3.734542 -5.055279 1.865190 ESP Fit Center 6472 is at 4.115903 -4.884318 1.865190 ESP Fit Center 6473 is at 4.466698 -4.657145 1.865190 ESP Fit Center 6474 is at 4.778703 -4.379087 1.865190 ESP Fit Center 6475 is at 5.044607 -4.056660 1.865190 ESP Fit Center 6476 is at 0.765019 -4.385315 1.451375 ESP Fit Center 6477 is at 1.070935 -4.669163 1.451375 ESP Fit Center 6478 is at 1.415739 -4.904247 1.451375 ESP Fit Center 6479 is at 1.791730 -5.085315 1.451375 ESP Fit Center 6480 is at 2.190508 -5.208322 1.451375 ESP Fit Center 6481 is at 2.603165 -5.270520 1.451375 ESP Fit Center 6482 is at 3.020484 -5.270520 1.451375 ESP Fit Center 6483 is at 3.433141 -5.208322 1.451375 ESP Fit Center 6484 is at 3.831919 -5.085315 1.451375 ESP Fit Center 6485 is at 4.207910 -4.904247 1.451375 ESP Fit Center 6486 is at 4.552715 -4.669163 1.451375 ESP Fit Center 6487 is at 4.858631 -4.385315 1.451375 ESP Fit Center 6488 is at 5.118824 -4.059042 1.451375 ESP Fit Center 6489 is at 1.070935 -4.669163 1.032887 ESP Fit Center 6490 is at 1.415739 -4.904247 1.032887 ESP Fit Center 6491 is at 1.791730 -5.085315 1.032887 ESP Fit Center 6492 is at 2.190508 -5.208322 1.032887 ESP Fit Center 6493 is at 2.603165 -5.270520 1.032887 ESP Fit Center 6494 is at 3.020484 -5.270520 1.032887 ESP Fit Center 6495 is at 3.433141 -5.208322 1.032887 ESP Fit Center 6496 is at 3.831919 -5.085315 1.032887 ESP Fit Center 6497 is at 4.207910 -4.904247 1.032887 ESP Fit Center 6498 is at 4.552715 -4.669163 1.032887 ESP Fit Center 6499 is at 4.858631 -4.385315 1.032887 ESP Fit Center 6500 is at 5.118824 -4.059042 1.032887 ESP Fit Center 6501 is at 1.695150 -4.977107 0.619072 ESP Fit Center 6502 is at 2.088479 -5.118374 0.619072 ESP Fit Center 6503 is at 4.466698 -4.657145 0.619072 ESP Fit Center 6504 is at 4.778703 -4.379087 0.619072 ESP Fit Center 6505 is at 5.044607 -4.056660 0.619072 ESP Fit Center 6506 is at 0.781868 2.597681 3.013554 ESP Fit Center 6507 is at 1.190368 2.597681 2.985612 ESP Fit Center 6508 is at 0.986118 2.951452 2.985612 ESP Fit Center 6509 is at 0.577618 2.951452 2.985612 ESP Fit Center 6510 is at 0.373368 2.597681 2.985612 ESP Fit Center 6511 is at 0.577618 2.243909 2.985612 ESP Fit Center 6512 is at 0.986118 2.243909 2.985612 ESP Fit Center 6513 is at 1.591258 2.597681 2.902306 ESP Fit Center 6514 is at 1.482820 3.002376 2.902306 ESP Fit Center 6515 is at 1.186563 3.298633 2.902306 ESP Fit Center 6516 is at 0.781868 3.407071 2.902306 ESP Fit Center 6517 is at 0.377173 3.298633 2.902306 ESP Fit Center 6518 is at 0.080915 3.002376 2.902306 ESP Fit Center 6519 is at 0.377173 1.896728 2.902306 ESP Fit Center 6520 is at 0.781868 1.788290 2.902306 ESP Fit Center 6521 is at 1.904991 3.006464 2.765188 ESP Fit Center 6522 is at 1.697447 3.365942 2.765188 ESP Fit Center 6523 is at 0.184266 3.632757 2.765188 ESP Fit Center 6524 is at -0.133711 3.365942 2.765188 ESP Fit Center 6525 is at 2.282817 3.018227 2.576812 ESP Fit Center 6526 is at 2.500147 3.392641 -2.313580 ESP Fit Center 6527 is at 2.282817 3.018227 -2.549704 ESP Fit Center 6528 is at 2.113696 3.407583 -2.549704 ESP Fit Center 6529 is at -0.117034 3.871134 -2.549704 ESP Fit Center 6530 is at 1.904991 3.006464 -2.738080 ESP Fit Center 6531 is at 1.697447 3.365942 -2.738080 ESP Fit Center 6532 is at 1.379469 3.632757 -2.738080 ESP Fit Center 6533 is at 0.574323 3.774726 -2.738080 ESP Fit Center 6534 is at 0.184266 3.632757 -2.738080 ESP Fit Center 6535 is at -0.133711 3.365942 -2.738080 ESP Fit Center 6536 is at 1.591258 2.597681 -2.875198 ESP Fit Center 6537 is at 1.482820 3.002376 -2.875198 ESP Fit Center 6538 is at 1.186563 3.298633 -2.875198 ESP Fit Center 6539 is at 0.781868 3.407071 -2.875198 ESP Fit Center 6540 is at 0.377173 3.298633 -2.875198 ESP Fit Center 6541 is at 0.080915 3.002376 -2.875198 ESP Fit Center 6542 is at 0.377173 1.896728 -2.875198 ESP Fit Center 6543 is at 0.781868 1.788290 -2.875198 ESP Fit Center 6544 is at 1.190368 2.597681 -2.958504 ESP Fit Center 6545 is at 0.986118 2.951452 -2.958504 ESP Fit Center 6546 is at 0.577618 2.951452 -2.958504 ESP Fit Center 6547 is at 0.373368 2.597681 -2.958504 ESP Fit Center 6548 is at 0.577618 2.243909 -2.958504 ESP Fit Center 6549 is at 0.986118 2.243909 -2.958504 ESP Fit Center 6550 is at 0.781868 2.597681 -2.986446 ESP Fit Center 6551 is at 1.701806 1.496514 3.007933 ESP Fit Center 6552 is at 2.110306 1.496514 2.979991 ESP Fit Center 6553 is at 1.906056 1.850285 2.979991 ESP Fit Center 6554 is at 1.497556 1.850285 2.979991 ESP Fit Center 6555 is at 1.293306 1.496514 2.979991 ESP Fit Center 6556 is at 1.497556 1.142743 2.979991 ESP Fit Center 6557 is at 1.906056 1.142743 2.979991 ESP Fit Center 6558 is at 2.402759 1.901209 2.896685 ESP Fit Center 6559 is at 2.106502 2.197466 2.896685 ESP Fit Center 6560 is at 1.701806 2.305904 2.896685 ESP Fit Center 6561 is at 0.892416 1.496514 2.896685 ESP Fit Center 6562 is at 1.000854 1.091819 2.896685 ESP Fit Center 6563 is at 1.701806 0.687124 2.896685 ESP Fit Center 6564 is at 2.106502 0.795561 2.896685 ESP Fit Center 6565 is at 2.299408 2.531590 2.759567 ESP Fit Center 6566 is at 2.418934 2.880507 2.571191 ESP Fit Center 6567 is at 2.588627 3.169235 -2.319201 ESP Fit Center 6568 is at 2.418934 2.880507 -2.555325 ESP Fit Center 6569 is at 2.299408 2.531590 -2.743701 ESP Fit Center 6570 is at 2.402759 1.901209 -2.880819 ESP Fit Center 6571 is at 2.106502 2.197466 -2.880819 ESP Fit Center 6572 is at 1.701806 2.305904 -2.880819 ESP Fit Center 6573 is at 0.892416 1.496514 -2.880819 ESP Fit Center 6574 is at 2.106502 0.795561 -2.880819 ESP Fit Center 6575 is at 2.402759 1.091819 -2.880819 ESP Fit Center 6576 is at 2.110306 1.496514 -2.964125 ESP Fit Center 6577 is at 1.906056 1.850285 -2.964125 ESP Fit Center 6578 is at 1.497556 1.850285 -2.964125 ESP Fit Center 6579 is at 1.293306 1.496514 -2.964125 ESP Fit Center 6580 is at 1.497556 1.142743 -2.964125 ESP Fit Center 6581 is at 1.906056 1.142743 -2.964125 ESP Fit Center 6582 is at 1.701806 1.496514 -2.992067 ESP Fit Center 6583 is at 3.107431 1.331303 3.032790 ESP Fit Center 6584 is at 3.515931 1.331303 3.004848 ESP Fit Center 6585 is at 3.311681 1.685075 3.004848 ESP Fit Center 6586 is at 2.903182 1.685075 3.004848 ESP Fit Center 6587 is at 2.698932 1.331303 3.004848 ESP Fit Center 6588 is at 2.903182 0.977532 3.004848 ESP Fit Center 6589 is at 3.311681 0.977532 3.004848 ESP Fit Center 6590 is at 3.916822 1.331303 2.921542 ESP Fit Center 6591 is at 3.808384 1.735998 2.921542 ESP Fit Center 6592 is at 3.512127 2.032256 2.921542 ESP Fit Center 6593 is at 3.107431 2.140694 2.921542 ESP Fit Center 6594 is at 2.702736 2.032256 2.921542 ESP Fit Center 6595 is at 2.406479 1.735998 2.921542 ESP Fit Center 6596 is at 2.406479 0.926608 2.921542 ESP Fit Center 6597 is at 2.702736 0.630351 2.921542 ESP Fit Center 6598 is at 3.808384 0.926608 2.921542 ESP Fit Center 6599 is at 4.302635 1.331303 2.784424 ESP Fit Center 6600 is at 4.230555 1.740087 2.784424 ESP Fit Center 6601 is at 4.023010 2.099565 2.784424 ESP Fit Center 6602 is at 3.705033 2.366380 2.784424 ESP Fit Center 6603 is at 3.314976 2.508349 2.784424 ESP Fit Center 6604 is at 2.899887 2.508349 2.784424 ESP Fit Center 6605 is at 2.509830 2.366380 2.784424 ESP Fit Center 6606 is at 4.230555 0.922520 2.784424 ESP Fit Center 6607 is at 4.666183 1.331303 2.596049 ESP Fit Center 6608 is at 4.608381 1.751849 2.596049 ESP Fit Center 6609 is at 4.439259 2.141206 2.596049 ESP Fit Center 6610 is at 4.171362 2.470495 2.596049 ESP Fit Center 6611 is at 3.824559 2.715296 2.596049 ESP Fit Center 6612 is at 3.424569 2.857452 2.596049 ESP Fit Center 6613 is at 3.001059 2.886421 2.596049 ESP Fit Center 6614 is at 2.585437 2.800054 2.596049 ESP Fit Center 6615 is at 5.000695 1.331303 2.359924 ESP Fit Center 6616 is at 4.956432 1.738299 2.359924 ESP Fit Center 6617 is at 4.825711 2.126264 2.359924 ESP Fit Center 6618 is at 4.614646 2.477058 2.359924 ESP Fit Center 6619 is at 4.333105 2.774277 2.359924 ESP Fit Center 6620 is at 3.994252 3.004025 2.359924 ESP Fit Center 6621 is at 3.613933 3.155558 2.359924 ESP Fit Center 6622 is at 3.209931 3.221790 2.359924 ESP Fit Center 6623 is at 2.801135 3.199626 2.359924 ESP Fit Center 6624 is at 5.299939 1.331303 2.080450 ESP Fit Center 6625 is at 5.260318 1.746238 2.080450 ESP Fit Center 6626 is at 3.624335 3.462008 2.080450 ESP Fit Center 6627 is at 3.211755 3.521328 2.080450 ESP Fit Center 6628 is at 5.558341 1.331303 1.762831 ESP Fit Center 6629 is at 3.211451 3.780005 1.762831 ESP Fit Center 6630 is at 5.771087 1.331303 1.412985 ESP Fit Center 6631 is at 5.558341 1.331303 -1.697251 ESP Fit Center 6632 is at 5.523087 1.745509 -1.697251 ESP Fit Center 6633 is at 3.623787 3.727203 -1.697251 ESP Fit Center 6634 is at 3.211451 3.780005 -1.697251 ESP Fit Center 6635 is at 5.299939 1.331303 -2.014869 ESP Fit Center 6636 is at 5.260318 1.746238 -2.014869 ESP Fit Center 6637 is at 5.142886 2.146176 -2.014869 ESP Fit Center 6638 is at 4.018232 3.325679 -2.014869 ESP Fit Center 6639 is at 3.624335 3.462008 -2.014869 ESP Fit Center 6640 is at 3.211755 3.521328 -2.014869 ESP Fit Center 6641 is at 5.000695 1.331303 -2.294344 ESP Fit Center 6642 is at 4.956432 1.738299 -2.294344 ESP Fit Center 6643 is at 4.825711 2.126264 -2.294344 ESP Fit Center 6644 is at 4.614646 2.477058 -2.294344 ESP Fit Center 6645 is at 4.333105 2.774277 -2.294344 ESP Fit Center 6646 is at 3.994252 3.004025 -2.294344 ESP Fit Center 6647 is at 3.613933 3.155558 -2.294344 ESP Fit Center 6648 is at 3.209931 3.221790 -2.294344 ESP Fit Center 6649 is at 2.801135 3.199626 -2.294344 ESP Fit Center 6650 is at 4.666183 1.331303 -2.530468 ESP Fit Center 6651 is at 4.608381 1.751849 -2.530468 ESP Fit Center 6652 is at 4.439259 2.141206 -2.530468 ESP Fit Center 6653 is at 4.171362 2.470495 -2.530468 ESP Fit Center 6654 is at 3.824559 2.715296 -2.530468 ESP Fit Center 6655 is at 3.424569 2.857452 -2.530468 ESP Fit Center 6656 is at 3.001059 2.886421 -2.530468 ESP Fit Center 6657 is at 4.302635 1.331303 -2.718844 ESP Fit Center 6658 is at 4.230555 1.740087 -2.718844 ESP Fit Center 6659 is at 4.023010 2.099565 -2.718844 ESP Fit Center 6660 is at 3.705033 2.366380 -2.718844 ESP Fit Center 6661 is at 3.314976 2.508349 -2.718844 ESP Fit Center 6662 is at 2.899887 2.508349 -2.718844 ESP Fit Center 6663 is at 3.916822 1.331303 -2.855962 ESP Fit Center 6664 is at 3.808384 1.735998 -2.855962 ESP Fit Center 6665 is at 3.512127 2.032256 -2.855962 ESP Fit Center 6666 is at 3.107431 2.140694 -2.855962 ESP Fit Center 6667 is at 2.702736 2.032256 -2.855962 ESP Fit Center 6668 is at 2.406479 0.926608 -2.855962 ESP Fit Center 6669 is at 2.702736 0.630351 -2.855962 ESP Fit Center 6670 is at 3.808384 0.926608 -2.855962 ESP Fit Center 6671 is at 3.515931 1.331303 -2.939268 ESP Fit Center 6672 is at 3.311681 1.685075 -2.939268 ESP Fit Center 6673 is at 2.903182 1.685075 -2.939268 ESP Fit Center 6674 is at 2.698932 1.331303 -2.939268 ESP Fit Center 6675 is at 2.903182 0.977532 -2.939268 ESP Fit Center 6676 is at 3.311681 0.977532 -2.939268 ESP Fit Center 6677 is at 3.107431 1.331303 -2.967210 ESP Fit Center 6678 is at 3.425603 0.079029 3.011695 ESP Fit Center 6679 is at 3.834103 0.079029 2.983753 ESP Fit Center 6680 is at 3.629853 0.432800 2.983753 ESP Fit Center 6681 is at 3.221353 0.432800 2.983753 ESP Fit Center 6682 is at 3.017103 0.079029 2.983753 ESP Fit Center 6683 is at 3.221353 -0.274742 2.983753 ESP Fit Center 6684 is at 3.629853 -0.274742 2.983753 ESP Fit Center 6685 is at 4.234993 0.079029 2.900447 ESP Fit Center 6686 is at 4.126556 0.483724 2.900447 ESP Fit Center 6687 is at 3.830298 0.779982 2.900447 ESP Fit Center 6688 is at 2.724651 0.483724 2.900447 ESP Fit Center 6689 is at 2.616213 0.079029 2.900447 ESP Fit Center 6690 is at 4.126556 -0.325666 2.900447 ESP Fit Center 6691 is at 4.620806 0.079029 2.763329 ESP Fit Center 6692 is at 4.548727 0.487813 2.763329 ESP Fit Center 6693 is at 4.341182 0.847291 2.763329 ESP Fit Center 6694 is at 4.548727 -0.329754 2.763329 ESP Fit Center 6695 is at 4.984355 0.079029 2.574954 ESP Fit Center 6696 is at 4.926552 0.499575 2.574954 ESP Fit Center 6697 is at 4.757431 0.888932 2.574954 ESP Fit Center 6698 is at 4.926552 -0.341517 2.574954 ESP Fit Center 6699 is at 5.318867 0.079029 2.338829 ESP Fit Center 6700 is at 5.274604 0.486025 2.338829 ESP Fit Center 6701 is at 5.143883 0.873990 2.338829 ESP Fit Center 6702 is at 5.274604 -0.327967 2.338829 ESP Fit Center 6703 is at 5.618111 0.079029 2.059355 ESP Fit Center 6704 is at 5.578490 0.493964 2.059355 ESP Fit Center 6705 is at 5.461057 0.893902 2.059355 ESP Fit Center 6706 is at 5.578490 -0.335906 2.059355 ESP Fit Center 6707 is at 5.876513 0.079029 1.741736 ESP Fit Center 6708 is at 5.841259 0.493235 1.741736 ESP Fit Center 6709 is at 5.736511 0.895525 1.741736 ESP Fit Center 6710 is at 5.736511 -0.737466 1.741736 ESP Fit Center 6711 is at 5.841259 -0.335177 1.741736 ESP Fit Center 6712 is at 6.089259 0.079029 1.391891 ESP Fit Center 6713 is at 6.056465 0.495717 1.391891 ESP Fit Center 6714 is at 5.958890 0.902144 1.391891 ESP Fit Center 6715 is at 5.798938 1.288303 1.391891 ESP Fit Center 6716 is at 5.958890 -0.744086 1.391891 ESP Fit Center 6717 is at 6.056465 -0.337658 1.391891 ESP Fit Center 6718 is at 6.252386 0.079029 1.016334 ESP Fit Center 6719 is at 6.222262 0.490612 1.016334 ESP Fit Center 6720 is at 6.132532 0.893423 1.016334 ESP Fit Center 6721 is at 5.985109 1.278876 1.016334 ESP Fit Center 6722 is at 5.985109 -1.120818 1.016334 ESP Fit Center 6723 is at 6.132532 -0.735364 1.016334 ESP Fit Center 6724 is at 6.222262 -0.332554 1.016334 ESP Fit Center 6725 is at 6.362855 0.079029 0.622064 ESP Fit Center 6726 is at 6.334270 0.487816 0.622064 ESP Fit Center 6727 is at 6.249071 0.888646 0.622064 ESP Fit Center 6728 is at 6.108917 1.273717 0.622064 ESP Fit Center 6729 is at 5.916534 -1.477477 0.622064 ESP Fit Center 6730 is at 6.108917 -1.115659 0.622064 ESP Fit Center 6731 is at 6.249071 -0.730587 0.622064 ESP Fit Center 6732 is at 6.334270 -0.329757 0.622064 ESP Fit Center 6733 is at 6.418609 0.079029 0.216423 ESP Fit Center 6734 is at 6.389482 0.495575 0.216423 ESP Fit Center 6735 is at 6.302665 0.904013 0.216423 ESP Fit Center 6736 is at 6.159850 1.296394 0.216423 ESP Fit Center 6737 is at 5.963816 -1.507023 0.216423 ESP Fit Center 6738 is at 6.159850 -1.138336 0.216423 ESP Fit Center 6739 is at 6.302665 -0.745955 0.216423 ESP Fit Center 6740 is at 6.389482 -0.337517 0.216423 ESP Fit Center 6741 is at 6.418609 0.079029 -0.193032 ESP Fit Center 6742 is at 6.389482 0.495575 -0.193032 ESP Fit Center 6743 is at 6.302665 0.904013 -0.193032 ESP Fit Center 6744 is at 6.159850 1.296394 -0.193032 ESP Fit Center 6745 is at 6.159850 -1.138336 -0.193032 ESP Fit Center 6746 is at 6.302665 -0.745955 -0.193032 ESP Fit Center 6747 is at 6.389482 -0.337517 -0.193032 ESP Fit Center 6748 is at 6.362855 0.079029 -0.598673 ESP Fit Center 6749 is at 6.334270 0.487816 -0.598673 ESP Fit Center 6750 is at 6.249071 0.888646 -0.598673 ESP Fit Center 6751 is at 6.108917 1.273717 -0.598673 ESP Fit Center 6752 is at 6.108917 -1.115659 -0.598673 ESP Fit Center 6753 is at 6.249071 -0.730587 -0.598673 ESP Fit Center 6754 is at 6.334270 -0.329757 -0.598673 ESP Fit Center 6755 is at 6.252386 0.079029 -0.992943 ESP Fit Center 6756 is at 6.222262 0.490612 -0.992943 ESP Fit Center 6757 is at 6.132532 0.893423 -0.992943 ESP Fit Center 6758 is at 5.985109 1.278876 -0.992943 ESP Fit Center 6759 is at 6.132532 -0.735364 -0.992943 ESP Fit Center 6760 is at 6.222262 -0.332554 -0.992943 ESP Fit Center 6761 is at 6.089259 0.079029 -1.368500 ESP Fit Center 6762 is at 6.056465 0.495717 -1.368500 ESP Fit Center 6763 is at 5.958890 0.902144 -1.368500 ESP Fit Center 6764 is at 5.798938 1.288303 -1.368500 ESP Fit Center 6765 is at 5.958890 -0.744086 -1.368500 ESP Fit Center 6766 is at 6.056465 -0.337658 -1.368500 ESP Fit Center 6767 is at 5.876513 0.079029 -1.718345 ESP Fit Center 6768 is at 5.841259 0.493235 -1.718345 ESP Fit Center 6769 is at 5.736511 0.895525 -1.718345 ESP Fit Center 6770 is at 5.565282 1.274325 -1.718345 ESP Fit Center 6771 is at 5.841259 -0.335177 -1.718345 ESP Fit Center 6772 is at 5.618111 0.079029 -2.035964 ESP Fit Center 6773 is at 5.578490 0.493964 -2.035964 ESP Fit Center 6774 is at 5.461057 0.893902 -2.035964 ESP Fit Center 6775 is at 5.578490 -0.335906 -2.035964 ESP Fit Center 6776 is at 5.318867 0.079029 -2.315438 ESP Fit Center 6777 is at 5.274604 0.486025 -2.315438 ESP Fit Center 6778 is at 5.143883 0.873990 -2.315438 ESP Fit Center 6779 is at 5.274604 -0.327967 -2.315438 ESP Fit Center 6780 is at 4.984355 0.079029 -2.551563 ESP Fit Center 6781 is at 4.926552 0.499575 -2.551563 ESP Fit Center 6782 is at 4.757431 0.888932 -2.551563 ESP Fit Center 6783 is at 4.926552 -0.341517 -2.551563 ESP Fit Center 6784 is at 4.620806 0.079029 -2.739938 ESP Fit Center 6785 is at 4.548727 0.487813 -2.739938 ESP Fit Center 6786 is at 4.341182 0.847291 -2.739938 ESP Fit Center 6787 is at 4.548727 -0.329754 -2.739938 ESP Fit Center 6788 is at 4.234993 0.079029 -2.877056 ESP Fit Center 6789 is at 4.126556 0.483724 -2.877056 ESP Fit Center 6790 is at 3.830298 0.779982 -2.877056 ESP Fit Center 6791 is at 2.724651 0.483724 -2.877056 ESP Fit Center 6792 is at 4.126556 -0.325666 -2.877056 ESP Fit Center 6793 is at 3.834103 0.079029 -2.960362 ESP Fit Center 6794 is at 3.629853 0.432800 -2.960362 ESP Fit Center 6795 is at 3.221353 0.432800 -2.960362 ESP Fit Center 6796 is at 3.017103 0.079029 -2.960362 ESP Fit Center 6797 is at 3.629853 -0.274742 -2.960362 ESP Fit Center 6798 is at 3.425603 0.079029 -2.988305 ESP Fit Center 6799 is at 2.460427 -0.259326 2.937190 ESP Fit Center 6800 is at 2.051927 -0.259326 2.937190 ESP Fit Center 6801 is at 2.256177 0.196293 2.853884 ESP Fit Center 6802 is at 1.446787 -0.613098 2.853884 ESP Fit Center 6803 is at 2.660872 0.087855 -2.923620 ESP Fit Center 6804 is at 2.256177 0.196293 -2.923620 ESP Fit Center 6805 is at 1.204114 0.207850 2.977276 ESP Fit Center 6806 is at 1.612614 0.207850 2.949334 ESP Fit Center 6807 is at 1.408364 0.561621 2.949334 ESP Fit Center 6808 is at 0.999864 0.561621 2.949334 ESP Fit Center 6809 is at 0.795614 0.207850 2.949334 ESP Fit Center 6810 is at 0.999864 -0.145922 2.949334 ESP Fit Center 6811 is at 1.408364 -0.145922 2.949334 ESP Fit Center 6812 is at 2.013505 0.207850 2.866028 ESP Fit Center 6813 is at 0.799419 0.908802 2.866028 ESP Fit Center 6814 is at 0.503162 0.612545 2.866028 ESP Fit Center 6815 is at 0.799419 -0.493103 2.866028 ESP Fit Center 6816 is at 1.204114 -0.601541 2.866028 ESP Fit Center 6817 is at 0.288536 0.976112 2.728910 ESP Fit Center 6818 is at 0.606513 1.242926 -2.774358 ESP Fit Center 6819 is at 2.013505 0.207850 -2.911476 ESP Fit Center 6820 is at 1.905067 0.612545 -2.911476 ESP Fit Center 6821 is at 1.204114 1.017240 -2.911476 ESP Fit Center 6822 is at 0.799419 0.908802 -2.911476 ESP Fit Center 6823 is at 0.503162 0.612545 -2.911476 ESP Fit Center 6824 is at 0.799419 -0.493103 -2.911476 ESP Fit Center 6825 is at 1.612614 0.207850 -2.994782 ESP Fit Center 6826 is at 1.408364 0.561621 -2.994782 ESP Fit Center 6827 is at 0.999864 0.561621 -2.994782 ESP Fit Center 6828 is at 0.795614 0.207850 -2.994782 ESP Fit Center 6829 is at 0.999864 -0.145922 -2.994782 ESP Fit Center 6830 is at 1.408364 -0.145922 -2.994782 ESP Fit Center 6831 is at 1.204114 0.207850 -3.022724 ESP Fit Center 6832 is at -0.096268 -0.171053 2.950251 ESP Fit Center 6833 is at 0.312232 -0.171053 2.922309 ESP Fit Center 6834 is at 0.107982 0.182718 2.922309 ESP Fit Center 6835 is at -0.300518 0.182718 2.922309 ESP Fit Center 6836 is at -0.504768 -0.171053 2.922309 ESP Fit Center 6837 is at -0.300518 -0.524824 2.922309 ESP Fit Center 6838 is at 0.107982 -0.524824 2.922309 ESP Fit Center 6839 is at 0.308427 0.529900 2.839003 ESP Fit Center 6840 is at -0.905658 -0.171053 2.839003 ESP Fit Center 6841 is at -0.797220 -0.575748 2.839003 ESP Fit Center 6842 is at -0.500963 -0.872005 2.839003 ESP Fit Center 6843 is at -0.096268 -0.980443 2.839003 ESP Fit Center 6844 is at 0.308427 -0.872005 2.839003 ESP Fit Center 6845 is at 0.604685 -0.575748 2.839003 ESP Fit Center 6846 is at -1.219391 -0.579837 2.701885 ESP Fit Center 6847 is at -1.011847 -0.939315 2.701885 ESP Fit Center 6848 is at -0.693869 -1.206129 2.701885 ESP Fit Center 6849 is at -0.303813 -1.348098 2.701885 ESP Fit Center 6850 is at 0.111277 -1.348098 2.701885 ESP Fit Center 6851 is at 0.501334 -1.206129 2.701885 ESP Fit Center 6852 is at -0.995169 -1.444506 2.513510 ESP Fit Center 6853 is at -0.618262 -1.639804 2.513510 ESP Fit Center 6854 is at -0.202641 -1.726171 2.513510 ESP Fit Center 6855 is at 0.220870 -1.697202 2.513510 ESP Fit Center 6856 is at -0.797037 -1.929851 2.277385 ESP Fit Center 6857 is at -0.402564 -2.039376 2.277385 ESP Fit Center 6858 is at 0.006231 -2.061540 2.277385 ESP Fit Center 6859 is at -0.813367 -2.242975 1.997911 ESP Fit Center 6860 is at -0.408294 -2.341244 1.997911 ESP Fit Center 6861 is at -0.813950 -2.514531 -1.779790 ESP Fit Center 6862 is at -0.407577 -2.602111 -1.779790 ESP Fit Center 6863 is at -1.192522 -2.069820 -2.097408 ESP Fit Center 6864 is at -0.813367 -2.242975 -2.097408 ESP Fit Center 6865 is at -0.408294 -2.341244 -2.097408 ESP Fit Center 6866 is at 0.008056 -2.361077 -2.097408 ESP Fit Center 6867 is at -1.158743 -1.738087 -2.376882 ESP Fit Center 6868 is at -0.797037 -1.929851 -2.376882 ESP Fit Center 6869 is at -0.402564 -2.039376 -2.376882 ESP Fit Center 6870 is at 0.006231 -2.061540 -2.376882 ESP Fit Center 6871 is at -1.305409 -1.154762 -2.613007 ESP Fit Center 6872 is at -0.995169 -1.444506 -2.613007 ESP Fit Center 6873 is at -0.618262 -1.639804 -2.613007 ESP Fit Center 6874 is at -0.202641 -1.726171 -2.613007 ESP Fit Center 6875 is at 0.220870 -1.697202 -2.613007 ESP Fit Center 6876 is at -1.219391 -0.579837 -2.801382 ESP Fit Center 6877 is at -1.011847 -0.939315 -2.801382 ESP Fit Center 6878 is at -0.693869 -1.206129 -2.801382 ESP Fit Center 6879 is at -0.303813 -1.348098 -2.801382 ESP Fit Center 6880 is at 0.111277 -1.348098 -2.801382 ESP Fit Center 6881 is at 0.501334 -1.206129 -2.801382 ESP Fit Center 6882 is at 0.308427 0.529900 -2.938500 ESP Fit Center 6883 is at -0.096268 0.638337 -2.938500 ESP Fit Center 6884 is at -0.905658 -0.171053 -2.938500 ESP Fit Center 6885 is at -0.797220 -0.575748 -2.938500 ESP Fit Center 6886 is at -0.500963 -0.872005 -2.938500 ESP Fit Center 6887 is at -0.096268 -0.980443 -2.938500 ESP Fit Center 6888 is at 0.308427 -0.872005 -2.938500 ESP Fit Center 6889 is at 0.604685 -0.575748 -2.938500 ESP Fit Center 6890 is at 0.312232 -0.171053 -3.021806 ESP Fit Center 6891 is at 0.107982 0.182718 -3.021806 ESP Fit Center 6892 is at -0.300518 0.182718 -3.021806 ESP Fit Center 6893 is at -0.504768 -0.171053 -3.021806 ESP Fit Center 6894 is at -0.300518 -0.524824 -3.021806 ESP Fit Center 6895 is at 0.107982 -0.524824 -3.021806 ESP Fit Center 6896 is at -0.096268 -0.171053 -3.049749 ESP Fit Center 6897 is at -0.928819 0.821738 2.964629 ESP Fit Center 6898 is at -0.520319 0.821738 2.936687 ESP Fit Center 6899 is at -0.724569 1.175509 2.936687 ESP Fit Center 6900 is at -1.133069 1.175509 2.936687 ESP Fit Center 6901 is at -1.337319 0.821738 2.936687 ESP Fit Center 6902 is at -1.133069 0.467966 2.936687 ESP Fit Center 6903 is at -0.724569 0.467966 2.936687 ESP Fit Center 6904 is at -0.119429 0.821738 2.853381 ESP Fit Center 6905 is at -0.227867 1.226433 2.853381 ESP Fit Center 6906 is at -1.333514 1.522690 2.853381 ESP Fit Center 6907 is at -1.629772 1.226433 2.853381 ESP Fit Center 6908 is at -1.333514 0.120785 2.853381 ESP Fit Center 6909 is at -0.928819 0.012347 2.853381 ESP Fit Center 6910 is at 0.194304 1.230521 -2.787005 ESP Fit Center 6911 is at -0.119429 0.821738 -2.924123 ESP Fit Center 6912 is at -0.227867 1.226433 -2.924123 ESP Fit Center 6913 is at -1.333514 1.522690 -2.924123 ESP Fit Center 6914 is at -1.333514 0.120785 -2.924123 ESP Fit Center 6915 is at -0.520319 0.821738 -3.007429 ESP Fit Center 6916 is at -0.724569 1.175509 -3.007429 ESP Fit Center 6917 is at -1.133069 1.175509 -3.007429 ESP Fit Center 6918 is at -1.337319 0.821738 -3.007429 ESP Fit Center 6919 is at -1.133069 0.467966 -3.007429 ESP Fit Center 6920 is at -0.724569 0.467966 -3.007429 ESP Fit Center 6921 is at -0.928819 0.821738 -3.035371 ESP Fit Center 6922 is at -0.536306 2.123318 2.989271 ESP Fit Center 6923 is at -0.127806 2.123318 2.961329 ESP Fit Center 6924 is at -0.332056 2.477089 2.961329 ESP Fit Center 6925 is at -0.740556 2.477089 2.961329 ESP Fit Center 6926 is at -0.944806 2.123318 2.961329 ESP Fit Center 6927 is at -0.740556 1.769546 2.961329 ESP Fit Center 6928 is at -0.332056 1.769546 2.961329 ESP Fit Center 6929 is at -0.131611 2.824270 2.878023 ESP Fit Center 6930 is at -0.536306 2.932708 2.878023 ESP Fit Center 6931 is at -0.941001 2.824270 2.878023 ESP Fit Center 6932 is at -1.237258 2.528013 2.878023 ESP Fit Center 6933 is at -1.345696 2.123318 2.878023 ESP Fit Center 6934 is at -1.237258 1.718623 2.878023 ESP Fit Center 6935 is at -0.131611 1.422365 2.878023 ESP Fit Center 6936 is at 0.164647 1.718623 2.878023 ESP Fit Center 6937 is at -0.328761 3.300363 2.740905 ESP Fit Center 6938 is at -0.743851 3.300363 2.740905 ESP Fit Center 6939 is at -1.133907 3.158394 2.740905 ESP Fit Center 6940 is at -1.451885 2.891580 2.740905 ESP Fit Center 6941 is at -1.659429 2.532101 2.740905 ESP Fit Center 6942 is at -1.731509 2.123318 2.740905 ESP Fit Center 6943 is at -1.659429 1.714534 2.740905 ESP Fit Center 6944 is at 0.379273 1.355056 2.740905 ESP Fit Center 6945 is at -0.642679 3.678436 2.552530 ESP Fit Center 6946 is at -1.058300 3.592069 2.552530 ESP Fit Center 6947 is at -1.435207 3.396771 2.552530 ESP Fit Center 6948 is at -1.745447 3.107027 2.552530 ESP Fit Center 6949 is at -1.966011 2.744326 2.552530 ESP Fit Center 6950 is at -2.080539 2.335568 2.552530 ESP Fit Center 6951 is at -0.842602 3.991641 2.316405 ESP Fit Center 6952 is at -1.237075 3.882116 2.316405 ESP Fit Center 6953 is at -1.598781 3.690351 2.316405 ESP Fit Center 6954 is at -1.910807 3.425314 2.316405 ESP Fit Center 6955 is at -2.158562 3.099397 2.316405 ESP Fit Center 6956 is at -2.330463 2.727840 2.316405 ESP Fit Center 6957 is at -1.253405 4.195239 2.036931 ESP Fit Center 6958 is at -1.632560 4.022085 2.036931 ESP Fit Center 6959 is at -2.485084 3.127983 2.036931 ESP Fit Center 6960 is at -0.848332 4.293509 -2.058388 ESP Fit Center 6961 is at -1.253405 4.195239 -2.058388 ESP Fit Center 6962 is at -1.632560 4.022085 -2.058388 ESP Fit Center 6963 is at -2.485084 3.127983 -2.058388 ESP Fit Center 6964 is at -0.842602 3.991641 -2.337862 ESP Fit Center 6965 is at -1.237075 3.882116 -2.337862 ESP Fit Center 6966 is at -1.598781 3.690351 -2.337862 ESP Fit Center 6967 is at -1.910807 3.425314 -2.337862 ESP Fit Center 6968 is at -2.158562 3.099397 -2.337862 ESP Fit Center 6969 is at -2.330463 2.727840 -2.337862 ESP Fit Center 6970 is at -0.642679 3.678436 -2.573987 ESP Fit Center 6971 is at -1.058300 3.592069 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ESP Fit Center 6990 is at 0.164647 1.718623 -2.899480 ESP Fit Center 6991 is at -0.127806 2.123318 -2.982786 ESP Fit Center 6992 is at -0.332056 2.477089 -2.982786 ESP Fit Center 6993 is at -0.740556 2.477089 -2.982786 ESP Fit Center 6994 is at -0.944806 2.123318 -2.982786 ESP Fit Center 6995 is at -0.740556 1.769546 -2.982786 ESP Fit Center 6996 is at -0.332056 1.769546 -2.982786 ESP Fit Center 6997 is at -0.536306 2.123318 -3.010729 ESP Fit Center 6998 is at 0.063048 -2.384070 2.084856 ESP Fit Center 6999 is at 0.135417 -2.794494 2.084856 ESP Fit Center 7000 is at -0.265274 -2.594133 1.844902 ESP Fit Center 7001 is at -0.151925 -2.998680 1.844902 ESP Fit Center 7002 is at 0.066365 -3.357643 1.844902 ESP Fit Center 7003 is at -0.464583 -3.012876 1.549086 ESP Fit Center 7004 is at -0.273002 -3.394346 1.549086 ESP Fit Center 7005 is at 0.001388 -3.721351 1.549086 ESP Fit Center 7006 is at 0.343794 -3.976264 1.549086 ESP Fit Center 7007 is at -0.720094 -3.006285 1.206395 ESP Fit Center 7008 is at -0.554248 -3.392751 1.206395 ESP Fit Center 7009 is at -0.314001 -3.737922 1.206395 ESP Fit Center 7010 is at -0.009191 -4.027667 1.206395 ESP Fit Center 7011 is at 0.347706 -4.250122 1.206395 ESP Fit Center 7012 is at 0.742076 -4.396181 1.206395 ESP Fit Center 7013 is at -0.741509 -3.417491 0.827244 ESP Fit Center 7014 is at -0.509708 -3.778181 0.827244 ESP Fit Center 7015 is at -0.213835 -4.088484 0.827244 ESP Fit Center 7016 is at 0.135417 -4.337184 0.827244 ESP Fit Center 7017 is at 0.525424 -4.515295 0.827244 ESP Fit Center 7018 is at -0.866427 -3.409571 0.423151 ESP Fit Center 7019 is at -0.649095 -3.773323 0.423151 ESP Fit Center 7020 is at -0.370306 -4.092424 0.423151 ESP Fit Center 7021 is at -0.039019 -4.356616 0.423151 ESP Fit Center 7022 is at 0.334118 -4.557409 0.423151 ESP Fit Center 7023 is at 0.737111 -4.688350 0.423151 ESP Fit Center 7024 is at -0.815413 -3.584070 0.006395 ESP Fit Center 7025 is at -0.575459 -3.926760 0.006395 ESP Fit Center 7026 is at 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-5.529643 0.457537 ESP Fit Center 7063 is at 3.784255 -5.407213 0.457537 ESP Fit Center 7064 is at 4.153939 -5.193776 0.457537 ESP Fit Center 7065 is at 4.464437 -4.900836 0.457537 ESP Fit Center 7066 is at 1.479010 -5.072919 0.114847 ESP Fit Center 7067 is at 1.783821 -5.362663 0.114847 ESP Fit Center 7068 is at 2.140717 -5.585119 0.114847 ESP Fit Center 7069 is at 2.535088 -5.731177 0.114847 ESP Fit Center 7070 is at 2.950787 -5.794860 0.114847 ESP Fit Center 7071 is at 3.370796 -5.773560 0.114847 ESP Fit Center 7072 is at 3.777920 -5.668148 0.114847 ESP Fit Center 7073 is at 4.155490 -5.482941 0.114847 ESP Fit Center 7074 is at 4.488050 -5.225520 0.114847 ESP Fit Center 7075 is at 4.761984 -4.906426 0.114847 ESP Fit Center 7076 is at 1.283304 -5.113178 -0.264305 ESP Fit Center 7077 is at 1.579177 -5.423480 -0.264305 ESP Fit Center 7078 is at 1.928428 -5.672181 -0.264305 ESP Fit Center 7079 is at 2.318435 -5.850292 -0.264305 ESP Fit Center 7080 is at 2.735102 -5.951374 -0.264305 ESP Fit Center 7081 is at 3.163369 -5.971775 -0.264305 ESP Fit Center 7082 is at 3.587758 -5.910757 -0.264305 ESP Fit Center 7083 is at 3.992929 -5.770526 -0.264305 ESP Fit Center 7084 is at 4.364240 -5.556149 -0.264305 ESP Fit Center 7085 is at 4.688270 -5.275376 -0.264305 ESP Fit Center 7086 is at 4.953307 -4.938354 -0.264305 ESP Fit Center 7087 is at 0.926585 -4.744568 -0.668398 ESP Fit Center 7088 is at 1.143917 -5.108320 -0.668398 ESP Fit Center 7089 is at 1.422706 -5.427421 -0.668398 ESP Fit Center 7090 is at 1.753993 -5.691613 -0.668398 ESP Fit Center 7091 is at 2.127130 -5.892406 -0.668398 ESP Fit Center 7092 is at 2.530123 -6.023347 -0.668398 ESP Fit Center 7093 is at 2.950020 -6.080226 -0.668398 ESP Fit Center 7094 is at 3.373325 -6.061215 -0.668398 ESP Fit Center 7095 is at 3.786433 -5.966926 -0.668398 ESP Fit Center 7096 is at 4.176066 -5.800388 -0.668398 ESP Fit Center 7097 is at 4.529702 -5.566956 -0.668398 ESP Fit Center 7098 is at 4.835973 -5.274131 -0.668398 ESP Fit Center 7099 is at 5.085036 -4.931324 -0.668398 ESP Fit Center 7100 is at 0.977598 -4.919067 -1.085153 ESP Fit Center 7101 is at 1.217553 -5.261757 -1.085153 ESP Fit Center 7102 is at 1.513369 -5.557574 -1.085153 ESP Fit Center 7103 is at 1.856059 -5.797528 -1.085153 ESP Fit Center 7104 is at 2.235211 -5.974329 -1.085153 ESP Fit Center 7105 is at 2.639304 -6.082606 -1.085153 ESP Fit Center 7106 is at 3.056059 -6.119067 -1.085153 ESP Fit Center 7107 is at 3.472815 -6.082606 -1.085153 ESP Fit Center 7108 is at 3.876908 -5.974329 -1.085153 ESP Fit Center 7109 is at 4.256059 -5.797528 -1.085153 ESP Fit Center 7110 is at 4.598750 -5.557574 -1.085153 ESP Fit Center 7111 is at 4.894566 -5.261757 -1.085153 ESP Fit Center 7112 is at 5.134520 -4.919067 -1.085153 ESP Fit Center 7113 is at 0.926585 -4.744568 -1.501909 ESP Fit Center 7114 is at 1.143917 -5.108320 -1.501909 ESP Fit Center 7115 is at 1.422706 -5.427421 -1.501909 ESP Fit Center 7116 is at 1.753993 -5.691613 -1.501909 ESP Fit Center 7117 is at 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-5.556149 -1.906002 ESP Fit Center 7136 is at 4.688270 -5.275376 -1.906002 ESP Fit Center 7137 is at 4.953307 -4.938354 -1.906002 ESP Fit Center 7138 is at 1.479010 -5.072919 -2.285153 ESP Fit Center 7139 is at 1.783821 -5.362663 -2.285153 ESP Fit Center 7140 is at 2.140717 -5.585119 -2.285153 ESP Fit Center 7141 is at 2.535088 -5.731177 -2.285153 ESP Fit Center 7142 is at 2.950787 -5.794860 -2.285153 ESP Fit Center 7143 is at 3.370796 -5.773560 -2.285153 ESP Fit Center 7144 is at 3.777920 -5.668148 -2.285153 ESP Fit Center 7145 is at 4.155490 -5.482941 -2.285153 ESP Fit Center 7146 is at 4.488050 -5.225520 -2.285153 ESP Fit Center 7147 is at 4.761984 -4.906426 -2.285153 ESP Fit Center 7148 is at 1.794400 -5.056348 -2.627844 ESP Fit Center 7149 is at 2.136806 -5.311260 -2.627844 ESP Fit Center 7150 is at 2.528770 -5.480337 -2.627844 ESP Fit Center 7151 is at 2.949160 -5.554463 -2.627844 ESP Fit Center 7152 is at 3.375313 -5.529643 -2.627844 ESP Fit Center 7153 is at 3.784255 -5.407213 -2.627844 ESP Fit Center 7154 is at 4.153939 -5.193776 -2.627844 ESP Fit Center 7155 is at 4.464437 -4.900836 -2.627844 ESP Fit Center 7156 is at 2.166420 -4.979398 -2.923660 ESP Fit Center 7157 is at 2.539444 -5.172684 -2.923660 ESP Fit Center 7158 is at 2.950783 -5.258161 -2.923660 ESP Fit Center 7159 is at 3.369929 -5.229490 -2.923660 ESP Fit Center 7160 is at 3.765797 -5.088799 -2.923660 ESP Fit Center 7161 is at 4.109028 -4.846520 -2.923660 ESP Fit Center 7162 is at 2.847682 -4.900836 -3.163614 ESP Fit Center 7163 is at 3.264437 -4.900836 -3.163614 ESP Fit Center 7164 is at 0.242512 -2.129692 -2.506271 ESP Fit Center 7165 is at 0.242512 -2.553423 -2.506271 ESP Fit Center 7166 is at 0.318172 -2.970346 -2.506271 ESP Fit Center 7167 is at 0.467061 -3.367058 -2.506271 ESP Fit Center 7168 is at 1.119653 -0.637144 -2.910363 ESP Fit Center 7169 is at 0.823779 -0.947447 -2.910363 ESP Fit Center 7170 is at 0.591978 -1.308136 -2.910363 ESP Fit Center 7171 is at 0.432627 -1.706177 -2.910363 ESP Fit Center 7172 is at 0.351485 -2.127181 -2.910363 ESP Fit Center 7173 is at 0.351485 -2.555934 -2.910363 ESP Fit Center 7174 is at 0.432627 -2.976938 -2.910363 ESP Fit Center 7175 is at 0.591978 -3.374978 -2.910363 ESP Fit Center 7176 is at 0.823779 -3.735668 -2.910363 ESP Fit Center 7177 is at 3.695966 -0.577684 -3.289515 ESP Fit Center 7178 is at 3.318396 -0.392476 -3.289515 ESP Fit Center 7179 is at 2.911272 -0.287065 -3.289515 ESP Fit Center 7180 is at 2.491263 -0.265764 -3.289515 ESP Fit Center 7181 is at 2.075564 -0.329447 -3.289515 ESP Fit Center 7182 is at 1.681193 -0.475506 -3.289515 ESP Fit Center 7183 is at 1.324297 -0.697961 -3.289515 ESP Fit Center 7184 is at 1.019486 -0.987705 -3.289515 ESP Fit Center 7185 is at 0.779240 -1.332876 -3.289515 ESP Fit Center 7186 is at 0.613394 -1.719343 -3.289515 ESP Fit Center 7187 is at 0.528738 -2.131283 -3.289515 ESP Fit Center 7188 is at 0.528738 -2.551832 -3.289515 ESP Fit Center 7189 is at 0.613394 -2.963772 -3.289515 ESP Fit Center 7190 is at 0.779240 -3.350239 -3.289515 ESP Fit Center 7191 is at 1.019486 -3.695410 -3.289515 ESP Fit Center 7192 is at 1.324297 -3.985154 -3.289515 ESP Fit Center 7193 is at 4.004913 -1.159788 -3.632205 ESP Fit Center 7194 is at 3.694415 -0.866849 -3.632205 ESP Fit Center 7195 is at 3.324731 -0.653411 -3.632205 ESP Fit Center 7196 is at 2.915789 -0.530982 -3.632205 ESP Fit Center 7197 is at 2.489636 -0.506161 -3.632205 ESP Fit Center 7198 is at 2.069246 -0.580287 -3.632205 ESP Fit Center 7199 is at 1.677282 -0.749364 -3.632205 ESP Fit Center 7200 is at 1.334875 -1.004276 -3.632205 ESP Fit Center 7201 is at 1.060485 -1.331282 -3.632205 ESP Fit Center 7202 is at 0.868904 -1.712751 -3.632205 ESP Fit Center 7203 is at 0.770460 -2.128120 -3.632205 ESP Fit Center 7204 is at 0.770460 -2.554995 -3.632205 ESP Fit Center 7205 is at 0.868904 -2.970364 -3.632205 ESP Fit Center 7206 is at 1.060485 -3.351833 -3.632205 ESP Fit Center 7207 is at 1.334875 -3.678839 -3.632205 ESP Fit Center 7208 is at 1.677282 -3.933751 -3.632205 ESP Fit Center 7209 is at 2.069246 -4.102828 -3.632205 ESP Fit Center 7210 is at 4.082018 -1.925345 -3.928022 ESP Fit Center 7211 is at 3.914640 -1.540000 -3.928022 ESP Fit Center 7212 is at 3.649503 -1.214104 -3.928022 ESP Fit Center 7213 is at 3.306273 -0.971826 -3.928022 ESP Fit Center 7214 is at 2.910405 -0.831134 -3.928022 ESP Fit Center 7215 is at 2.491258 -0.802464 -3.928022 ESP Fit Center 7216 is at 2.079920 -0.887941 -3.928022 ESP Fit Center 7217 is at 1.706896 -1.081226 -3.928022 ESP Fit Center 7218 is at 1.399853 -1.367984 -3.928022 ESP Fit Center 7219 is at 1.181562 -1.726948 -3.928022 ESP Fit Center 7220 is at 1.068214 -2.131495 -3.928022 ESP Fit Center 7221 is at 1.068214 -2.551620 -3.928022 ESP Fit Center 7222 is at 1.181562 -2.956167 -3.928022 ESP Fit Center 7223 is at 1.399853 -3.315131 -3.928022 ESP Fit Center 7224 is at 1.706896 -3.601889 -3.928022 ESP Fit Center 7225 is at 2.079920 -3.795174 -3.928022 ESP Fit Center 7226 is at 2.491258 -3.880651 -3.928022 ESP Fit Center 7227 is at 2.910405 -3.851981 -3.928022 ESP Fit Center 7228 is at 3.796535 -2.341557 -4.167976 ESP Fit Center 7229 is at 3.724166 -1.931133 -4.167976 ESP Fit Center 7230 is at 3.515789 -1.570212 -4.167976 ESP Fit Center 7231 is at 3.196535 -1.302327 -4.167976 ESP Fit Center 7232 is at 2.804913 -1.159788 -4.167976 ESP Fit Center 7233 is at 2.388157 -1.159788 -4.167976 ESP Fit Center 7234 is at 1.996535 -1.302327 -4.167976 ESP Fit Center 7235 is at 1.677282 -1.570212 -4.167976 ESP Fit Center 7236 is at 1.468904 -1.931133 -4.167976 ESP Fit Center 7237 is at 1.396535 -2.341557 -4.167976 ESP Fit Center 7238 is at 1.468904 -2.751982 -4.167976 ESP Fit Center 7239 is at 1.677282 -3.112903 -4.167976 ESP Fit Center 7240 is at 1.996535 -3.380788 -4.167976 ESP Fit Center 7241 is at 2.388157 -3.523327 -4.167976 ESP Fit Center 7242 is at 2.804913 -3.523327 -4.167976 ESP Fit Center 7243 is at 3.196535 -3.380788 -4.167976 ESP Fit Center 7244 is at 3.515789 -3.112903 -4.167976 ESP Fit Center 7245 is at 3.724166 -2.751982 -4.167976 ESP Fit Center 7246 is at 3.417384 -2.341557 -4.344777 ESP Fit Center 7247 is at 3.307411 -1.931133 -4.344777 ESP Fit Center 7248 is at 3.006959 -1.630682 -4.344777 ESP Fit Center 7249 is at 2.596535 -1.520709 -4.344777 ESP Fit Center 7250 is at 2.186111 -1.630682 -4.344777 ESP Fit Center 7251 is at 1.885660 -1.931133 -4.344777 ESP Fit Center 7252 is at 1.775687 -2.341557 -4.344777 ESP Fit Center 7253 is at 1.885660 -2.751982 -4.344777 ESP Fit Center 7254 is at 2.186111 -3.052433 -4.344777 ESP Fit Center 7255 is at 2.596535 -3.162406 -4.344777 ESP Fit Center 7256 is at 3.006959 -3.052433 -4.344777 ESP Fit Center 7257 is at 3.307411 -2.751982 -4.344777 ESP Fit Center 7258 is at 3.013291 -2.341557 -4.453054 ESP Fit Center 7259 is at 2.804913 -1.980637 -4.453054 ESP Fit Center 7260 is at 2.388157 -1.980637 -4.453054 ESP Fit Center 7261 is at 2.179780 -2.341557 -4.453054 ESP Fit Center 7262 is at 2.388157 -2.702478 -4.453054 ESP Fit Center 7263 is at 2.804913 -2.702478 -4.453054 ESP Fit Center 7264 is at 2.596535 -2.341557 -4.489515 ESP Fit Center 7265 is at 5.920533 -2.286688 0.391603 ESP Fit Center 7266 is at 5.870976 -1.862700 0.391603 ESP Fit Center 7267 is at 5.724976 -3.111809 0.391603 ESP Fit Center 7268 is at 5.870976 -2.710677 0.391603 ESP Fit Center 7269 is at 6.160487 -2.286688 0.048913 ESP Fit Center 7270 is at 6.117941 -1.868297 0.048913 ESP Fit Center 7271 is at 5.787951 -3.474047 0.048913 ESP Fit Center 7272 is at 5.992044 -3.106342 0.048913 ESP Fit Center 7273 is at 6.117941 -2.705079 0.048913 ESP Fit Center 7274 is at 6.337289 -2.286688 -0.330239 ESP Fit Center 7275 is at 6.296533 -1.859877 -0.330239 ESP Fit Center 7276 is at 6.175740 -1.448492 -0.330239 ESP Fit Center 7277 is at 5.714236 -3.842998 -0.330239 ESP Fit Center 7278 is at 5.979274 -3.505975 -0.330239 ESP Fit Center 7279 is at 6.175740 -3.124885 -0.330239 ESP Fit Center 7280 is at 6.296533 -2.713500 -0.330239 ESP Fit Center 7281 is at 6.445565 -2.286688 -0.734332 ESP Fit Center 7282 is at 6.407582 -1.864662 -0.734332 ESP Fit Center 7283 is at 6.294854 -1.456200 -0.734332 ESP Fit Center 7284 is at 6.111003 -1.074431 -0.734332 ESP Fit Center 7285 is at 5.861940 -3.841752 -0.734332 ESP Fit Center 7286 is at 6.111003 -3.498946 -0.734332 ESP Fit Center 7287 is at 6.294854 -3.117176 -0.734332 ESP Fit Center 7288 is at 6.407582 -2.708714 -0.734332 ESP Fit Center 7289 is at 6.482026 -2.286688 -1.151087 ESP Fit Center 7290 is at 6.445565 -1.869933 -1.151087 ESP Fit Center 7291 is at 6.337289 -1.465840 -1.151087 ESP Fit Center 7292 is at 6.160487 -1.086688 -1.151087 ESP Fit Center 7293 is at 5.920533 -3.829379 -1.151087 ESP Fit Center 7294 is at 6.160487 -3.486688 -1.151087 ESP Fit Center 7295 is at 6.337289 -3.107537 -1.151087 ESP Fit Center 7296 is at 6.445565 -2.703444 -1.151087 ESP Fit Center 7297 is at 6.445565 -2.286688 -1.567843 ESP Fit Center 7298 is at 6.407582 -1.864662 -1.567843 ESP Fit Center 7299 is at 6.294854 -1.456200 -1.567843 ESP Fit Center 7300 is at 6.111003 -1.074431 -1.567843 ESP Fit Center 7301 is at 5.861940 -0.731625 -1.567843 ESP Fit Center 7302 is at 5.861940 -3.841752 -1.567843 ESP Fit Center 7303 is at 6.111003 -3.498946 -1.567843 ESP Fit Center 7304 is at 6.294854 -3.117176 -1.567843 ESP Fit Center 7305 is at 6.407582 -2.708714 -1.567843 ESP Fit Center 7306 is at 6.337289 -2.286688 -1.971936 ESP Fit Center 7307 is at 6.296533 -1.859877 -1.971936 ESP Fit Center 7308 is at 6.175740 -1.448492 -1.971936 ESP Fit Center 7309 is at 5.979274 -1.067401 -1.971936 ESP Fit Center 7310 is at 5.714236 -0.730379 -1.971936 ESP Fit Center 7311 is at 5.714236 -3.842998 -1.971936 ESP Fit Center 7312 is at 5.979274 -3.505975 -1.971936 ESP Fit Center 7313 is at 6.175740 -3.124885 -1.971936 ESP Fit Center 7314 is at 6.296533 -2.713500 -1.971936 ESP Fit Center 7315 is at 6.160487 -2.286688 -2.351087 ESP Fit Center 7316 is at 6.117941 -1.868297 -2.351087 ESP Fit Center 7317 is at 5.992044 -1.467035 -2.351087 ESP Fit Center 7318 is at 5.787951 -1.099330 -2.351087 ESP Fit Center 7319 is at 5.514017 -0.780235 -2.351087 ESP Fit Center 7320 is at 5.181457 -0.522814 -2.351087 ESP Fit Center 7321 is at 5.787951 -3.474047 -2.351087 ESP Fit Center 7322 is at 5.992044 -3.106342 -2.351087 ESP Fit Center 7323 is at 6.117941 -2.705079 -2.351087 ESP Fit Center 7324 is at 5.920533 -2.286688 -2.693778 ESP Fit Center 7325 is at 5.870976 -1.862700 -2.693778 ESP Fit Center 7326 is at 5.724976 -1.461568 -2.693778 ESP Fit Center 7327 is at 5.490404 -1.104919 -2.693778 ESP Fit Center 7328 is at 5.179906 -0.811979 -2.693778 ESP Fit Center 7329 is at 4.810222 -0.598542 -2.693778 ESP Fit Center 7330 is at 5.724976 -3.111809 -2.693778 ESP Fit Center 7331 is at 5.870976 -2.710677 -2.693778 ESP Fit Center 7332 is at 5.624717 -2.286688 -2.989594 ESP Fit Center 7333 is at 5.567509 -1.870475 -2.989594 ESP Fit Center 7334 is at 5.400131 -1.485131 -2.989594 ESP Fit Center 7335 is at 5.134994 -1.159235 -2.989594 ESP Fit Center 7336 is at 4.791764 -0.916956 -2.989594 ESP Fit Center 7337 is at 5.400131 -3.088245 -2.989594 ESP Fit Center 7338 is at 5.567509 -2.702901 -2.989594 ESP Fit Center 7339 is at 5.282026 -2.286688 -3.229548 ESP Fit Center 7340 is at 5.209657 -1.876264 -3.229548 ESP Fit Center 7341 is at 5.001280 -1.515343 -3.229548 ESP Fit Center 7342 is at 4.098046 -2.117837 3.708976 ESP Fit Center 7343 is at 4.502139 -2.117837 3.600699 ESP Fit Center 7344 is at 4.392166 -1.707413 3.600699 ESP Fit Center 7345 is at 4.091714 -1.406961 3.600699 ESP Fit Center 7346 is at 4.392166 -2.528261 3.600699 ESP Fit Center 7347 is at 4.881290 -2.117837 3.423898 ESP Fit Center 7348 is at 4.808921 -1.707413 3.423898 ESP Fit Center 7349 is at 4.600544 -1.346492 3.423898 ESP Fit Center 7350 is at 4.281290 -1.078606 3.423898 ESP Fit Center 7351 is at 3.889668 -0.936068 3.423898 ESP Fit Center 7352 is at 4.600544 -2.889182 3.423898 ESP Fit Center 7353 is at 4.808921 -2.528261 3.423898 ESP Fit Center 7354 is at 5.223980 -2.117837 3.183944 ESP Fit Center 7355 is at 5.166773 -1.701624 3.183944 ESP Fit Center 7356 is at 4.999395 -1.316280 3.183944 ESP Fit Center 7357 is at 4.734258 -0.990383 3.183944 ESP Fit Center 7358 is at 4.391028 -0.748105 3.183944 ESP Fit Center 7359 is at 3.995160 -0.607413 3.183944 ESP Fit Center 7360 is at 3.576013 -0.578743 3.183944 ESP Fit Center 7361 is at 4.734258 -3.245290 3.183944 ESP Fit Center 7362 is at 4.999395 -2.919394 3.183944 ESP Fit Center 7363 is at 5.166773 -2.534050 3.183944 ESP Fit Center 7364 is at 5.519797 -2.117837 2.888127 ESP Fit Center 7365 is at 5.470240 -1.693848 2.888127 ESP Fit Center 7366 is at 5.324240 -1.292717 2.888127 ESP Fit Center 7367 is at 5.089668 -0.936068 2.888127 ESP Fit Center 7368 is at 4.779170 -0.643128 2.888127 ESP Fit Center 7369 is at 4.409486 -0.429690 2.888127 ESP Fit Center 7370 is at 5.089668 -3.299606 2.888127 ESP Fit Center 7371 is at 5.324240 -2.942957 2.888127 ESP Fit Center 7372 is at 5.470240 -2.541826 2.888127 ESP Fit Center 7373 is at 5.759751 -2.117837 2.545437 ESP Fit Center 7374 is at 5.717205 -1.699446 2.545437 ESP Fit Center 7375 is at 5.591308 -1.298184 2.545437 ESP Fit Center 7376 is at 5.387215 -0.930478 2.545437 ESP Fit Center 7377 is at 5.113281 -0.611383 2.545437 ESP Fit Center 7378 is at 5.113281 -3.624290 2.545437 ESP Fit Center 7379 is at 5.387215 -3.305196 2.545437 ESP Fit Center 7380 is at 5.591308 -2.937490 2.545437 ESP Fit Center 7381 is at 5.717205 -2.536228 2.545437 ESP Fit Center 7382 is at 5.936553 -2.117837 2.166285 ESP Fit Center 7383 is at 5.895797 -1.691026 2.166285 ESP Fit Center 7384 is at 5.775003 -1.279641 2.166285 ESP Fit Center 7385 is at 5.578538 -0.898550 2.166285 ESP Fit Center 7386 is at 5.313500 -3.674146 2.166285 ESP Fit Center 7387 is at 5.578538 -3.337124 2.166285 ESP Fit Center 7388 is at 5.775003 -2.956033 2.166285 ESP Fit Center 7389 is at 5.895797 -2.544648 2.166285 ESP Fit Center 7390 is at 6.044829 -2.117837 1.762193 ESP Fit Center 7391 is at 6.006846 -1.695811 1.762193 ESP Fit Center 7392 is at 5.894117 -1.287349 1.762193 ESP Fit Center 7393 is at 5.710267 -0.905580 1.762193 ESP Fit Center 7394 is at 5.154932 -3.965726 1.762193 ESP Fit Center 7395 is at 5.461204 -3.672900 1.762193 ESP Fit Center 7396 is at 5.710267 -3.330094 1.762193 ESP Fit Center 7397 is at 5.894117 -2.948325 1.762193 ESP Fit Center 7398 is at 6.006846 -2.539863 1.762193 ESP Fit Center 7399 is at 6.081290 -2.117837 1.345437 ESP Fit Center 7400 is at 6.044829 -1.701081 1.345437 ESP Fit Center 7401 is at 5.936553 -1.296988 1.345437 ESP Fit Center 7402 is at 5.223980 -3.956344 1.345437 ESP Fit Center 7403 is at 5.519797 -3.660527 1.345437 ESP Fit Center 7404 is at 5.759751 -3.317837 1.345437 ESP Fit Center 7405 is at 5.936553 -2.938685 1.345437 ESP Fit Center 7406 is at 6.044829 -2.534592 1.345437 ESP Fit Center 7407 is at 6.044829 -2.117837 0.928681 ESP Fit Center 7408 is at 6.006846 -1.695811 0.928681 ESP Fit Center 7409 is at 5.461204 -3.672900 0.928681 ESP Fit Center 7410 is at 5.710267 -3.330094 0.928681 ESP Fit Center 7411 is at 5.894117 -2.948325 0.928681 ESP Fit Center 7412 is at 6.006846 -2.539863 0.928681 ESP Fit Center 7413 is at 5.936553 -2.117837 0.524589 ESP Fit Center 7414 is at 5.895797 -1.691026 0.524589 ESP Fit Center 7415 is at 5.578538 -3.337124 0.524589 ESP Fit Center 7416 is at 5.775003 -2.956033 0.524589 ESP Fit Center 7417 is at 5.895797 -2.544648 0.524589 ESP Fit Center 7418 is at -2.290825 0.686615 2.950673 ESP Fit Center 7419 is at -1.882325 0.686615 2.922731 ESP Fit Center 7420 is at -2.086575 1.040386 2.922731 ESP Fit Center 7421 is at -2.495075 1.040386 2.922731 ESP Fit Center 7422 is at -2.699325 0.686615 2.922731 ESP Fit Center 7423 is at -2.495075 0.332843 2.922731 ESP Fit Center 7424 is at -2.086575 0.332843 2.922731 ESP Fit Center 7425 is at -1.886130 1.387567 2.839425 ESP Fit Center 7426 is at -2.290825 1.496005 2.839425 ESP Fit Center 7427 is at -2.695521 1.387567 2.839425 ESP Fit Center 7428 is at -2.991778 1.091310 2.839425 ESP Fit Center 7429 is at -3.100216 0.686615 2.839425 ESP Fit Center 7430 is at -2.083281 1.863660 2.702307 ESP Fit Center 7431 is at -2.498370 1.863660 2.702307 ESP Fit Center 7432 is at -2.888427 1.721691 2.702307 ESP Fit Center 7433 is at -3.206404 1.454877 2.702307 ESP Fit Center 7434 is at -3.413949 1.095398 2.702307 ESP Fit Center 7435 is at -3.486029 0.686615 2.702307 ESP Fit Center 7436 is at -2.397198 2.241733 2.513931 ESP Fit Center 7437 is at -2.812820 2.155366 2.513931 ESP Fit Center 7438 is at -3.189727 1.960068 2.513931 ESP Fit Center 7439 is at -3.499967 1.670324 2.513931 ESP Fit Center 7440 is at -3.720530 1.307623 2.513931 ESP Fit Center 7441 is at -2.597121 2.554938 2.277807 ESP Fit Center 7442 is at -2.991595 2.445413 2.277807 ESP Fit Center 7443 is at -3.353301 2.253648 2.277807 ESP Fit Center 7444 is at -3.665326 1.988611 2.277807 ESP Fit Center 7445 is at -3.913082 1.662694 2.277807 ESP Fit Center 7446 is at -3.007925 2.758536 1.998332 ESP Fit Center 7447 is at -3.387079 2.585382 1.998332 ESP Fit Center 7448 is at -3.726613 2.343602 1.998332 ESP Fit Center 7449 is at -3.008508 3.030093 1.680714 ESP Fit Center 7450 is at -3.394234 2.875095 1.680714 ESP Fit Center 7451 is at -3.748218 2.657139 1.680714 ESP Fit Center 7452 is at -3.500100 3.059949 1.330868 ESP Fit Center 7453 is at -3.856483 2.841557 1.330868 ESP Fit Center 7454 is at -3.583350 3.200592 0.955312 ESP Fit Center 7455 is at -3.500100 3.059949 -1.429522 ESP Fit Center 7456 is at -3.008508 3.030093 -1.779368 ESP Fit Center 7457 is at -3.394234 2.875095 -1.779368 ESP Fit Center 7458 is at -2.602852 2.856806 -2.096987 ESP Fit Center 7459 is at -3.007925 2.758536 -2.096987 ESP Fit Center 7460 is at -3.387079 2.585382 -2.096987 ESP Fit Center 7461 is at -2.597121 2.554938 -2.376461 ESP Fit Center 7462 is at -2.991595 2.445413 -2.376461 ESP Fit Center 7463 is at -3.353301 2.253648 -2.376461 ESP Fit Center 7464 is at -3.665326 1.988611 -2.376461 ESP Fit Center 7465 is at -2.397198 2.241733 -2.612585 ESP Fit Center 7466 is at -2.812820 2.155366 -2.612585 ESP Fit Center 7467 is at -3.189727 1.960068 -2.612585 ESP Fit Center 7468 is at -3.499967 1.670324 -2.612585 ESP Fit Center 7469 is at -3.720530 1.307623 -2.612585 ESP Fit Center 7470 is at -1.693224 1.721691 -2.800961 ESP Fit Center 7471 is at -2.083281 1.863660 -2.800961 ESP Fit Center 7472 is at -2.498370 1.863660 -2.800961 ESP Fit Center 7473 is at -2.888427 1.721691 -2.800961 ESP Fit Center 7474 is at -3.206404 1.454877 -2.800961 ESP Fit Center 7475 is at -3.413949 1.095398 -2.800961 ESP Fit Center 7476 is at -3.486029 0.686615 -2.800961 ESP Fit Center 7477 is at -3.413949 0.277831 -2.800961 ESP Fit Center 7478 is at -1.693224 -0.348462 -2.800961 ESP Fit Center 7479 is at -1.886130 1.387567 -2.938079 ESP Fit Center 7480 is at -2.290825 1.496005 -2.938079 ESP Fit Center 7481 is at -2.695521 1.387567 -2.938079 ESP Fit Center 7482 is at -2.991778 1.091310 -2.938079 ESP Fit Center 7483 is at -3.100216 0.686615 -2.938079 ESP Fit Center 7484 is at -2.991778 0.281920 -2.938079 ESP Fit Center 7485 is at -2.695521 -0.014338 -2.938079 ESP Fit Center 7486 is at -2.290825 -0.122776 -2.938079 ESP Fit Center 7487 is at -1.886130 -0.014338 -2.938079 ESP Fit Center 7488 is at -1.589873 0.281920 -2.938079 ESP Fit Center 7489 is at -1.882325 0.686615 -3.021385 ESP Fit Center 7490 is at -2.086575 1.040386 -3.021385 ESP Fit Center 7491 is at -2.495075 1.040386 -3.021385 ESP Fit Center 7492 is at -2.699325 0.686615 -3.021385 ESP Fit Center 7493 is at -2.495075 0.332843 -3.021385 ESP Fit Center 7494 is at -2.086575 0.332843 -3.021385 ESP Fit Center 7495 is at -2.290825 0.686615 -3.049327 ESP Fit Center 7496 is at 4.991932 2.498241 2.144837 ESP Fit Center 7497 is at 4.783554 2.859162 2.144837 ESP Fit Center 7498 is at 4.464301 3.127048 2.144837 ESP Fit Center 7499 is at 4.072679 3.269587 2.144837 ESP Fit Center 7500 is at 5.406991 2.087817 1.904882 ESP Fit Center 7501 is at 5.349784 2.504030 1.904882 ESP Fit Center 7502 is at 5.182405 2.889374 1.904882 ESP Fit Center 7503 is at 4.917269 3.215271 1.904882 ESP Fit Center 7504 is at 4.574039 3.457549 1.904882 ESP Fit Center 7505 is at 4.178170 3.598241 1.904882 ESP Fit Center 7506 is at 3.759024 3.626911 1.904882 ESP Fit Center 7507 is at 5.702807 2.087817 1.609066 ESP Fit Center 7508 is at 5.653250 2.511806 1.609066 ESP Fit Center 7509 is at 5.507250 2.912938 1.609066 ESP Fit Center 7510 is at 5.272679 3.269587 1.609066 ESP Fit Center 7511 is at 4.962181 3.562526 1.609066 ESP Fit Center 7512 is at 4.592496 3.775964 1.609066 ESP Fit Center 7513 is at 4.183554 3.898393 1.609066 ESP Fit Center 7514 is at 3.757401 3.923213 1.609066 ESP Fit Center 7515 is at 5.653250 1.663828 1.609066 ESP Fit Center 7516 is at 5.942762 2.087817 1.266376 ESP Fit Center 7517 is at 5.900216 2.506208 1.266376 ESP Fit Center 7518 is at 5.774319 2.907471 1.266376 ESP Fit Center 7519 is at 5.570226 3.275176 1.266376 ESP Fit Center 7520 is at 5.296292 3.594271 1.266376 ESP Fit Center 7521 is at 4.963732 3.851691 1.266376 ESP Fit Center 7522 is at 4.586161 4.036898 1.266376 ESP Fit Center 7523 is at 4.179038 4.142310 1.266376 ESP Fit Center 7524 is at 3.759028 4.163611 1.266376 ESP Fit Center 7525 is at 5.900216 1.669426 1.266376 ESP Fit Center 7526 is at 6.119563 2.087817 0.887224 ESP Fit Center 7527 is at 6.078808 2.514628 0.887224 ESP Fit Center 7528 is at 5.958014 2.926014 0.887224 ESP Fit Center 7529 is at 5.761548 3.307104 0.887224 ESP Fit Center 7530 is at 5.496511 3.644126 0.887224 ESP Fit Center 7531 is at 5.172481 3.924900 0.887224 ESP Fit Center 7532 is at 4.801171 4.139276 0.887224 ESP Fit Center 7533 is at 4.395999 4.279507 0.887224 ESP Fit Center 7534 is at 3.971610 4.340525 0.887224 ESP Fit Center 7535 is at 6.078808 1.661006 0.887224 ESP Fit Center 7536 is at 6.227839 2.087817 0.483131 ESP Fit Center 7537 is at 6.189856 2.509843 0.483131 ESP Fit Center 7538 is at 6.077128 2.918305 0.483131 ESP Fit Center 7539 is at 5.893278 3.300075 0.483131 ESP Fit Center 7540 is at 5.644214 3.642881 0.483131 ESP Fit Center 7541 is at 5.337943 3.935706 0.483131 ESP Fit Center 7542 is at 4.984308 4.169139 0.483131 ESP Fit Center 7543 is at 4.594674 4.335676 0.483131 ESP Fit Center 7544 is at 4.181566 4.429965 0.483131 ESP Fit Center 7545 is at 3.758261 4.448976 0.483131 ESP Fit Center 7546 is at 6.189856 1.665791 0.483131 ESP Fit Center 7547 is at 6.264301 2.087817 0.066376 ESP Fit Center 7548 is at 6.227839 2.504573 0.066376 ESP Fit Center 7549 is at 6.119563 2.908666 0.066376 ESP Fit Center 7550 is at 5.942762 3.287817 0.066376 ESP Fit Center 7551 is at 5.702807 3.630508 0.066376 ESP Fit Center 7552 is at 5.406991 3.926324 0.066376 ESP Fit Center 7553 is at 5.064301 4.166278 0.066376 ESP Fit Center 7554 is at 4.685149 4.343080 0.066376 ESP Fit Center 7555 is at 4.281056 4.451356 0.066376 ESP Fit Center 7556 is at 3.864301 4.487817 0.066376 ESP Fit Center 7557 is at 6.227839 1.671062 0.066376 ESP Fit Center 7558 is at 6.227839 2.087817 -0.350380 ESP Fit Center 7559 is at 6.189856 2.509843 -0.350380 ESP Fit Center 7560 is at 6.077128 2.918305 -0.350380 ESP Fit Center 7561 is at 5.893278 3.300075 -0.350380 ESP Fit Center 7562 is at 5.644214 3.642881 -0.350380 ESP Fit Center 7563 is at 5.337943 3.935706 -0.350380 ESP Fit Center 7564 is at 4.984308 4.169139 -0.350380 ESP Fit Center 7565 is at 4.594674 4.335676 -0.350380 ESP Fit Center 7566 is at 4.181566 4.429965 -0.350380 ESP Fit Center 7567 is at 3.758261 4.448976 -0.350380 ESP Fit Center 7568 is at 6.189856 1.665791 -0.350380 ESP Fit Center 7569 is at 6.119563 2.087817 -0.754473 ESP Fit Center 7570 is at 6.078808 2.514628 -0.754473 ESP Fit Center 7571 is at 5.958014 2.926014 -0.754473 ESP Fit Center 7572 is at 5.761548 3.307104 -0.754473 ESP Fit Center 7573 is at 5.496511 3.644126 -0.754473 ESP Fit Center 7574 is at 5.172481 3.924900 -0.754473 ESP Fit Center 7575 is at 4.801171 4.139276 -0.754473 ESP Fit Center 7576 is at 4.395999 4.279507 -0.754473 ESP Fit Center 7577 is at 3.971610 4.340525 -0.754473 ESP Fit Center 7578 is at 6.078808 1.661006 -0.754473 ESP Fit Center 7579 is at 5.942762 2.087817 -1.133624 ESP Fit Center 7580 is at 5.900216 2.506208 -1.133624 ESP Fit Center 7581 is at 5.774319 2.907471 -1.133624 ESP Fit Center 7582 is at 5.570226 3.275176 -1.133624 ESP Fit Center 7583 is at 5.296292 3.594271 -1.133624 ESP Fit Center 7584 is at 4.963732 3.851691 -1.133624 ESP Fit Center 7585 is at 4.586161 4.036898 -1.133624 ESP Fit Center 7586 is at 4.179038 4.142310 -1.133624 ESP Fit Center 7587 is at 3.759028 4.163611 -1.133624 ESP Fit Center 7588 is at 5.900216 1.669426 -1.133624 ESP Fit Center 7589 is at 5.702807 2.087817 -1.476314 ESP Fit Center 7590 is at 5.653250 2.511806 -1.476314 ESP Fit Center 7591 is at 5.507250 2.912938 -1.476314 ESP Fit Center 7592 is at 5.272679 3.269587 -1.476314 ESP Fit Center 7593 is at 4.962181 3.562526 -1.476314 ESP Fit Center 7594 is at 4.592496 3.775964 -1.476314 ESP Fit Center 7595 is at 4.183554 3.898393 -1.476314 ESP Fit Center 7596 is at 3.757401 3.923213 -1.476314 ESP Fit Center 7597 is at 5.406991 2.087817 -1.772131 ESP Fit Center 7598 is at 5.349784 2.504030 -1.772131 ESP Fit Center 7599 is at 5.182405 2.889374 -1.772131 ESP Fit Center 7600 is at 4.917269 3.215271 -1.772131 ESP Fit Center 7601 is at 4.574039 3.457549 -1.772131 ESP Fit Center 7602 is at 4.178170 3.598241 -1.772131 ESP Fit Center 7603 is at 4.991932 2.498241 -2.012085 ESP Fit Center 7604 is at 4.783554 2.859162 -2.012085 ESP Fit Center 7605 is at 4.464301 3.127048 -2.012085 ESP Fit Center 7606 is at -1.857662 3.851293 2.075267 ESP Fit Center 7607 is at -2.176916 3.583408 2.075267 ESP Fit Center 7608 is at -1.362939 4.351157 1.835313 ESP Fit Center 7609 is at -1.774278 4.265680 1.835313 ESP Fit Center 7610 is at -2.147301 4.072395 1.835313 ESP Fit Center 7611 is at -2.454345 3.785636 1.835313 ESP Fit Center 7612 is at -2.672635 3.426672 1.835313 ESP Fit Center 7613 is at -2.785984 3.022126 1.835313 ESP Fit Center 7614 is at -1.364562 4.647459 1.539497 ESP Fit Center 7615 is at -1.784952 4.573333 1.539497 ESP Fit Center 7616 is at -2.176916 4.404256 1.539497 ESP Fit Center 7617 is at -2.519322 4.149344 1.539497 ESP Fit Center 7618 is at -2.793712 3.822339 1.539497 ESP Fit Center 7619 is at -2.985294 3.440869 1.539497 ESP Fit Center 7620 is at -1.362935 4.887856 1.196806 ESP Fit Center 7621 is at -1.778634 4.824174 1.196806 ESP Fit Center 7622 is at -2.173004 4.678115 1.196806 ESP Fit Center 7623 is at -2.529901 4.455660 1.196806 ESP Fit Center 7624 is at -2.834712 4.165915 1.196806 ESP Fit Center 7625 is at -3.074958 3.820744 1.196806 ESP Fit Center 7626 is at -3.240804 3.434278 1.196806 ESP Fit Center 7627 is at -1.578620 5.044370 0.817655 ESP Fit Center 7628 is at -1.995286 4.943288 0.817655 ESP Fit Center 7629 is at -2.385294 4.765177 0.817655 ESP Fit Center 7630 is at -2.734545 4.516477 0.817655 ESP Fit Center 7631 is at -3.030418 4.206174 0.817655 ESP Fit Center 7632 is at -3.262219 3.845484 0.817655 ESP Fit Center 7633 is at -3.421571 3.447444 0.817655 ESP Fit Center 7634 is at -1.783599 5.116343 0.413562 ESP Fit Center 7635 is at -2.186592 4.985402 0.413562 ESP Fit Center 7636 is at -2.559729 4.784609 0.413562 ESP Fit Center 7637 is at -2.891016 4.520417 0.413562 ESP Fit Center 7638 is at -3.169805 4.201316 0.413562 ESP Fit Center 7639 is at -3.387137 3.837564 0.413562 ESP Fit Center 7640 is at -3.536026 3.440851 0.413562 ESP Fit Center 7641 is at -1.674418 5.175602 -0.003194 ESP Fit Center 7642 is at -2.078511 5.067325 -0.003194 ESP Fit Center 7643 is at -2.457662 4.890524 -0.003194 ESP Fit Center 7644 is at -2.800353 4.650570 -0.003194 ESP Fit Center 7645 is at -3.096169 4.354753 -0.003194 ESP Fit Center 7646 is at -3.336123 4.012063 -0.003194 ESP Fit Center 7647 is at -3.512925 3.632911 -0.003194 ESP Fit Center 7648 is at -1.783599 5.116343 -0.419949 ESP Fit Center 7649 is at -2.186592 4.985402 -0.419949 ESP Fit Center 7650 is at -2.559729 4.784609 -0.419949 ESP Fit Center 7651 is at -2.891016 4.520417 -0.419949 ESP Fit Center 7652 is at -3.169805 4.201316 -0.419949 ESP Fit Center 7653 is at -3.387137 3.837564 -0.419949 ESP Fit Center 7654 is at -3.536026 3.440851 -0.419949 ESP Fit Center 7655 is at -1.578620 5.044370 -0.824042 ESP Fit Center 7656 is at -1.995286 4.943288 -0.824042 ESP Fit Center 7657 is at -2.385294 4.765177 -0.824042 ESP Fit Center 7658 is at -2.734545 4.516477 -0.824042 ESP Fit Center 7659 is at -3.030418 4.206174 -0.824042 ESP Fit Center 7660 is at -3.262219 3.845484 -0.824042 ESP Fit Center 7661 is at -3.421571 3.447444 -0.824042 ESP Fit Center 7662 is at -1.362935 4.887856 -1.203194 ESP Fit Center 7663 is at -1.778634 4.824174 -1.203194 ESP Fit Center 7664 is at -2.173004 4.678115 -1.203194 ESP Fit Center 7665 is at -2.529901 4.455660 -1.203194 ESP Fit Center 7666 is at -2.834712 4.165915 -1.203194 ESP Fit Center 7667 is at -3.074958 3.820744 -1.203194 ESP Fit Center 7668 is at -3.240804 3.434278 -1.203194 ESP Fit Center 7669 is at -1.364562 4.647459 -1.545884 ESP Fit Center 7670 is at -1.784952 4.573333 -1.545884 ESP Fit Center 7671 is at -2.176916 4.404256 -1.545884 ESP Fit Center 7672 is at -2.519322 4.149344 -1.545884 ESP Fit Center 7673 is at -2.793712 3.822339 -1.545884 ESP Fit Center 7674 is at -2.985294 3.440869 -1.545884 ESP Fit Center 7675 is at -1.774278 4.265680 -1.841700 ESP Fit Center 7676 is at -2.147301 4.072395 -1.841700 ESP Fit Center 7677 is at -2.454345 3.785636 -1.841700 ESP Fit Center 7678 is at -2.672635 3.426672 -1.841700 ESP Fit Center 7679 is at -1.857662 3.851293 -2.081655 ESP Fit Center 7680 is at -2.176916 3.583408 -2.081655 ESP Fit Center 7681 is at 1.001524 3.774864 2.836350 ESP Fit Center 7682 is at 1.418843 3.774864 2.805077 ESP Fit Center 7683 is at 1.210184 4.136273 2.805077 ESP Fit Center 7684 is at 0.792865 4.136273 2.805077 ESP Fit Center 7685 is at 0.584206 3.774864 2.805077 ESP Fit Center 7686 is at 1.826839 3.774864 2.711954 ESP Fit Center 7687 is at 1.716268 4.187522 2.711954 ESP Fit Center 7688 is at 1.414182 4.489608 2.711954 ESP Fit Center 7689 is at 1.001524 4.600179 2.711954 ESP Fit Center 7690 is at 0.588867 4.489608 2.711954 ESP Fit Center 7691 is at 0.286781 4.187522 2.711954 ESP Fit Center 7692 is at 0.176210 3.774864 2.711954 ESP Fit Center 7693 is at 2.216399 3.774864 2.559063 ESP Fit Center 7694 is at 2.143133 4.190376 2.559063 ESP Fit Center 7695 is at 1.932172 4.555771 2.559063 ESP Fit Center 7696 is at 1.608962 4.826976 2.559063 ESP Fit Center 7697 is at 1.212485 4.971282 2.559063 ESP Fit Center 7698 is at 0.790564 4.971282 2.559063 ESP Fit Center 7699 is at 0.394087 4.826976 2.559063 ESP Fit Center 7700 is at 0.070877 4.555771 2.559063 ESP Fit Center 7701 is at -0.140084 4.190376 2.559063 ESP Fit Center 7702 is at 2.578821 3.774864 2.349819 ESP Fit Center 7703 is at 2.525075 4.183099 2.349819 ESP Fit Center 7704 is at 2.367503 4.563512 2.349819 ESP Fit Center 7705 is at 2.116841 4.890181 2.349819 ESP Fit Center 7706 is at 1.790172 5.140843 2.349819 ESP Fit Center 7707 is at 1.409759 5.298415 2.349819 ESP Fit Center 7708 is at 1.001524 5.352160 2.349819 ESP Fit Center 7709 is at 0.593290 5.298415 2.349819 ESP Fit Center 7710 is at 0.212876 5.140843 2.349819 ESP Fit Center 7711 is at -0.113792 4.890181 2.349819 ESP Fit Center 7712 is at -0.364454 4.563512 2.349819 ESP Fit Center 7713 is at -0.522027 4.183099 2.349819 ESP Fit Center 7714 is at 2.525075 3.366630 2.349819 ESP Fit Center 7715 is at 2.906008 3.774864 2.088896 ESP Fit Center 7716 is at 2.861482 4.184272 2.088896 ESP Fit Center 7717 is at 2.729987 4.574536 2.088896 ESP Fit Center 7718 is at 2.517671 4.927409 2.088896 ESP Fit Center 7719 is at 2.234461 5.226389 2.088896 ESP Fit Center 7720 is at 1.893601 5.457499 2.088896 ESP Fit Center 7721 is at 1.511028 5.609930 2.088896 ESP Fit Center 7722 is at 1.104631 5.676555 2.088896 ESP Fit Center 7723 is at 0.693413 5.654259 2.088896 ESP Fit Center 7724 is at 0.296602 5.544085 2.088896 ESP Fit Center 7725 is at -0.067247 5.351184 2.088896 ESP Fit Center 7726 is at -0.381122 5.084577 2.088896 ESP Fit Center 7727 is at -0.630346 4.756728 2.088896 ESP Fit Center 7728 is at -0.803266 4.382969 2.088896 ESP Fit Center 7729 is at 3.190652 3.774864 1.782122 ESP Fit Center 7730 is at 3.151092 4.189160 1.782122 ESP Fit Center 7731 is at 3.033841 4.588481 1.782122 ESP Fit Center 7732 is at 2.843136 4.958396 1.782122 ESP Fit Center 7733 is at 2.585871 5.285536 1.782122 ESP Fit Center 7734 is at 2.271343 5.558075 1.782122 ESP Fit Center 7735 is at 1.910921 5.766165 1.782122 ESP Fit Center 7736 is at 1.517631 5.902284 1.782122 ESP Fit Center 7737 is at 1.105687 5.961513 1.782122 ESP Fit Center 7738 is at 0.689979 5.941710 1.782122 ESP Fit Center 7739 is at 0.285531 5.843592 1.782122 ESP Fit Center 7740 is at -0.093040 5.670705 1.782122 ESP Fit Center 7741 is at -0.432050 5.429297 1.782122 ESP Fit Center 7742 is at -0.719247 5.128094 1.782122 ESP Fit Center 7743 is at -0.944250 4.777981 1.782122 ESP Fit Center 7744 is at 3.391516 4.184669 1.436350 ESP Fit Center 7745 is at 3.287881 4.582685 1.436350 ESP Fit Center 7746 is at 3.118471 4.957462 1.436350 ESP Fit Center 7747 is at 2.888161 5.298217 1.436350 ESP Fit Center 7748 is at 2.603575 5.595148 1.436350 ESP Fit Center 7749 is at 2.272902 5.839713 1.436350 ESP Fit Center 7750 is at 1.905653 6.024876 1.436350 ESP Fit Center 7751 is at 1.512394 6.145310 1.436350 ESP Fit Center 7752 is at 1.104439 6.197551 1.436350 ESP Fit Center 7753 is at 0.693522 6.180095 1.436350 ESP Fit Center 7754 is at 0.291467 6.093445 1.436350 ESP Fit Center 7755 is at -0.090162 5.940094 1.436350 ESP Fit Center 7756 is at -0.440384 5.724454 1.436350 ESP Fit Center 7757 is at -0.749126 5.452727 1.436350 ESP Fit Center 7758 is at -1.007505 5.132731 1.436350 ESP Fit Center 7759 is at -1.208087 4.773672 1.436350 ESP Fit Center 7760 is at 3.480402 4.580301 1.059305 ESP Fit Center 7761 is at 3.323885 4.958166 1.059305 ESP Fit Center 7762 is at 3.110184 5.306895 1.059305 ESP Fit Center 7763 is at 2.844560 5.617900 1.059305 ESP Fit Center 7764 is at 2.533555 5.883524 1.059305 ESP Fit Center 7765 is at 2.184826 6.097225 1.059305 ESP Fit Center 7766 is at 1.806961 6.253742 1.059305 ESP Fit Center 7767 is at 1.409262 6.349221 1.059305 ESP Fit Center 7768 is at 1.001524 6.381311 1.059305 ESP Fit Center 7769 is at 0.593786 6.349221 1.059305 ESP Fit Center 7770 is at 0.196088 6.253742 1.059305 ESP Fit Center 7771 is at -0.181778 6.097225 1.059305 ESP Fit Center 7772 is at -0.530506 5.883524 1.059305 ESP Fit Center 7773 is at -0.841512 5.617900 1.059305 ESP Fit Center 7774 is at -1.107135 5.306895 1.059305 ESP Fit Center 7775 is at 3.604104 4.598501 0.659409 ESP Fit Center 7776 is at 3.447875 4.986130 0.659409 ESP Fit Center 7777 is at 3.234306 5.345368 0.659409 ESP Fit Center 7778 is at 2.968403 5.667795 0.659409 ESP Fit Center 7779 is at 2.656397 5.945853 0.659409 ESP Fit Center 7780 is at 2.305603 6.173025 0.659409 ESP Fit Center 7781 is at 1.924242 6.343987 0.659409 ESP Fit Center 7782 is at 1.521254 6.454730 0.659409 ESP Fit Center 7783 is at 1.106083 6.502659 0.659409 ESP Fit Center 7784 is at 0.688462 6.486651 0.659409 ESP Fit Center 7785 is at 0.278178 6.407082 0.659409 ESP Fit Center 7786 is at -0.115150 6.265815 0.659409 ESP Fit Center 7787 is at -0.482305 6.066162 0.659409 ESP Fit Center 7788 is at -0.814681 5.812804 0.659409 ESP Fit Center 7789 is at -1.104485 5.511678 0.659409 ESP Fit Center 7790 is at -1.344927 5.169842 0.659409 ESP Fit Center 7791 is at 3.669647 4.597871 0.245595 ESP Fit Center 7792 is at 3.517183 4.986342 0.245595 ESP Fit Center 7793 is at 3.308524 5.347750 0.245595 ESP Fit Center 7794 is at 3.048330 5.674023 0.245595 ESP Fit Center 7795 is at 2.742414 5.957871 0.245595 ESP Fit Center 7796 is at 2.397610 6.192955 0.245595 ESP Fit Center 7797 is at 2.021619 6.374023 0.245595 ESP Fit Center 7798 is at 1.622841 6.497029 0.245595 ESP Fit Center 7799 is at 1.210184 6.559227 0.245595 ESP Fit Center 7800 is at 0.792865 6.559227 0.245595 ESP Fit Center 7801 is at 0.380208 6.497029 0.245595 ESP Fit Center 7802 is at -0.018570 6.374023 0.245595 ESP Fit Center 7803 is at -0.394561 6.192955 0.245595 ESP Fit Center 7804 is at -0.739366 5.957871 0.245595 ESP Fit Center 7805 is at -1.045282 5.674023 0.245595 ESP Fit Center 7806 is at -1.305475 5.347750 0.245595 ESP Fit Center 7807 is at 3.669647 4.597871 -0.172894 ESP Fit Center 7808 is at 3.517183 4.986342 -0.172894 ESP Fit Center 7809 is at 3.308524 5.347750 -0.172894 ESP Fit Center 7810 is at 3.048330 5.674023 -0.172894 ESP Fit Center 7811 is at 2.742414 5.957871 -0.172894 ESP Fit Center 7812 is at 2.397610 6.192955 -0.172894 ESP Fit Center 7813 is at 2.021619 6.374023 -0.172894 ESP Fit Center 7814 is at 1.622841 6.497029 -0.172894 ESP Fit Center 7815 is at 1.210184 6.559227 -0.172894 ESP Fit Center 7816 is at 0.792865 6.559227 -0.172894 ESP Fit Center 7817 is at 0.380208 6.497029 -0.172894 ESP Fit Center 7818 is at -0.018570 6.374023 -0.172894 ESP Fit Center 7819 is at -0.394561 6.192955 -0.172894 ESP Fit Center 7820 is at -0.739366 5.957871 -0.172894 ESP Fit Center 7821 is at -1.045282 5.674023 -0.172894 ESP Fit Center 7822 is at -1.305475 5.347750 -0.172894 ESP Fit Center 7823 is at 3.604104 4.598501 -0.586708 ESP Fit Center 7824 is at 3.447875 4.986130 -0.586708 ESP Fit Center 7825 is at 3.234306 5.345368 -0.586708 ESP Fit Center 7826 is at 2.968403 5.667795 -0.586708 ESP Fit Center 7827 is at 2.656397 5.945853 -0.586708 ESP Fit Center 7828 is at 2.305603 6.173025 -0.586708 ESP Fit Center 7829 is at 1.924242 6.343987 -0.586708 ESP Fit Center 7830 is at 1.521254 6.454730 -0.586708 ESP Fit Center 7831 is at 1.106083 6.502659 -0.586708 ESP Fit Center 7832 is at 0.688462 6.486651 -0.586708 ESP Fit Center 7833 is at 0.278178 6.407082 -0.586708 ESP Fit Center 7834 is at -0.115150 6.265815 -0.586708 ESP Fit Center 7835 is at -0.482305 6.066162 -0.586708 ESP Fit Center 7836 is at -0.814681 5.812804 -0.586708 ESP Fit Center 7837 is at -1.104485 5.511678 -0.586708 ESP Fit Center 7838 is at -1.344927 5.169842 -0.586708 ESP Fit Center 7839 is at 3.480402 4.580301 -0.986605 ESP Fit Center 7840 is at 3.323885 4.958166 -0.986605 ESP Fit Center 7841 is at 3.110184 5.306895 -0.986605 ESP Fit Center 7842 is at 2.844560 5.617900 -0.986605 ESP Fit Center 7843 is at 2.533555 5.883524 -0.986605 ESP Fit Center 7844 is at 2.184826 6.097225 -0.986605 ESP Fit Center 7845 is at 1.806961 6.253742 -0.986605 ESP Fit Center 7846 is at 1.409262 6.349221 -0.986605 ESP Fit Center 7847 is at 1.001524 6.381311 -0.986605 ESP Fit Center 7848 is at 0.593786 6.349221 -0.986605 ESP Fit Center 7849 is at 0.196088 6.253742 -0.986605 ESP Fit Center 7850 is at -0.181778 6.097225 -0.986605 ESP Fit Center 7851 is at -0.530506 5.883524 -0.986605 ESP Fit Center 7852 is at -0.841512 5.617900 -0.986605 ESP Fit Center 7853 is at -1.107135 5.306895 -0.986605 ESP Fit Center 7854 is at 3.391516 4.184669 -1.363650 ESP Fit Center 7855 is at 3.287881 4.582685 -1.363650 ESP Fit Center 7856 is at 3.118471 4.957462 -1.363650 ESP Fit Center 7857 is at 2.888161 5.298217 -1.363650 ESP Fit Center 7858 is at 2.603575 5.595148 -1.363650 ESP Fit Center 7859 is at 2.272902 5.839713 -1.363650 ESP Fit Center 7860 is at 1.905653 6.024876 -1.363650 ESP Fit Center 7861 is at 1.512394 6.145310 -1.363650 ESP Fit Center 7862 is at 1.104439 6.197551 -1.363650 ESP Fit Center 7863 is at 0.693522 6.180095 -1.363650 ESP Fit Center 7864 is at 0.291467 6.093445 -1.363650 ESP Fit Center 7865 is at -0.090162 5.940094 -1.363650 ESP Fit Center 7866 is at -0.440384 5.724454 -1.363650 ESP Fit Center 7867 is at -0.749126 5.452727 -1.363650 ESP Fit Center 7868 is at -1.007505 5.132731 -1.363650 ESP Fit Center 7869 is at 3.190652 3.774864 -1.709421 ESP Fit Center 7870 is at 3.151092 4.189160 -1.709421 ESP Fit Center 7871 is at 3.033841 4.588481 -1.709421 ESP Fit Center 7872 is at 2.843136 4.958396 -1.709421 ESP Fit Center 7873 is at 2.585871 5.285536 -1.709421 ESP Fit Center 7874 is at 2.271343 5.558075 -1.709421 ESP Fit Center 7875 is at 1.910921 5.766165 -1.709421 ESP Fit Center 7876 is at 1.517631 5.902284 -1.709421 ESP Fit Center 7877 is at 1.105687 5.961513 -1.709421 ESP Fit Center 7878 is at 0.689979 5.941710 -1.709421 ESP Fit Center 7879 is at 0.285531 5.843592 -1.709421 ESP Fit Center 7880 is at -0.093040 5.670705 -1.709421 ESP Fit Center 7881 is at -0.432050 5.429297 -1.709421 ESP Fit Center 7882 is at -0.719247 5.128094 -1.709421 ESP Fit Center 7883 is at -0.944250 4.777981 -1.709421 ESP Fit Center 7884 is at 2.906008 3.774864 -2.016195 ESP Fit Center 7885 is at 2.861482 4.184272 -2.016195 ESP Fit Center 7886 is at 2.729987 4.574536 -2.016195 ESP Fit Center 7887 is at 2.517671 4.927409 -2.016195 ESP Fit Center 7888 is at 2.234461 5.226389 -2.016195 ESP Fit Center 7889 is at 1.893601 5.457499 -2.016195 ESP Fit Center 7890 is at 1.511028 5.609930 -2.016195 ESP Fit Center 7891 is at 1.104631 5.676555 -2.016195 ESP Fit Center 7892 is at 0.693413 5.654259 -2.016195 ESP Fit Center 7893 is at 0.296602 5.544085 -2.016195 ESP Fit Center 7894 is at -0.067247 5.351184 -2.016195 ESP Fit Center 7895 is at -0.381122 5.084577 -2.016195 ESP Fit Center 7896 is at -0.630346 4.756728 -2.016195 ESP Fit Center 7897 is at -0.803266 4.382969 -2.016195 ESP Fit Center 7898 is at 2.578821 3.774864 -2.277118 ESP Fit Center 7899 is at 2.525075 4.183099 -2.277118 ESP Fit Center 7900 is at 2.367503 4.563512 -2.277118 ESP Fit Center 7901 is at 2.116841 4.890181 -2.277118 ESP Fit Center 7902 is at 1.790172 5.140843 -2.277118 ESP Fit Center 7903 is at 1.409759 5.298415 -2.277118 ESP Fit Center 7904 is at 1.001524 5.352160 -2.277118 ESP Fit Center 7905 is at 0.593290 5.298415 -2.277118 ESP Fit Center 7906 is at 0.212876 5.140843 -2.277118 ESP Fit Center 7907 is at -0.113792 4.890181 -2.277118 ESP Fit Center 7908 is at -0.364454 4.563512 -2.277118 ESP Fit Center 7909 is at -0.522027 4.183099 -2.277118 ESP Fit Center 7910 is at 2.216399 3.774864 -2.486363 ESP Fit Center 7911 is at 2.143133 4.190376 -2.486363 ESP Fit Center 7912 is at 1.932172 4.555771 -2.486363 ESP Fit Center 7913 is at 1.608962 4.826976 -2.486363 ESP Fit Center 7914 is at 1.212485 4.971282 -2.486363 ESP Fit Center 7915 is at 0.790564 4.971282 -2.486363 ESP Fit Center 7916 is at 0.394087 4.826976 -2.486363 ESP Fit Center 7917 is at 0.070877 4.555771 -2.486363 ESP Fit Center 7918 is at -0.140084 4.190376 -2.486363 ESP Fit Center 7919 is at 1.826839 3.774864 -2.639254 ESP Fit Center 7920 is at 1.716268 4.187522 -2.639254 ESP Fit Center 7921 is at 1.414182 4.489608 -2.639254 ESP Fit Center 7922 is at 1.001524 4.600179 -2.639254 ESP Fit Center 7923 is at 0.588867 4.489608 -2.639254 ESP Fit Center 7924 is at 0.286781 4.187522 -2.639254 ESP Fit Center 7925 is at 1.418843 3.774864 -2.732376 ESP Fit Center 7926 is at 1.210184 4.136273 -2.732376 ESP Fit Center 7927 is at 0.792865 4.136273 -2.732376 ESP Fit Center 7928 is at 1.001524 3.774864 -2.763650 ESP Fit Center 7929 is at -2.754497 -0.509644 3.025758 ESP Fit Center 7930 is at -2.345997 -0.509644 2.997816 ESP Fit Center 7931 is at -2.550247 -0.155873 2.997816 ESP Fit Center 7932 is at -2.958747 -0.155873 2.997816 ESP Fit Center 7933 is at -3.162997 -0.509644 2.997816 ESP Fit Center 7934 is at -2.958747 -0.863416 2.997816 ESP Fit Center 7935 is at -2.550247 -0.863416 2.997816 ESP Fit Center 7936 is at -1.945107 -0.509644 2.914510 ESP Fit Center 7937 is at -2.053545 -0.104949 2.914510 ESP Fit Center 7938 is at -2.349802 0.191308 2.914510 ESP Fit Center 7939 is at -2.754497 0.299746 2.914510 ESP Fit Center 7940 is at -3.159192 0.191308 2.914510 ESP Fit Center 7941 is at -3.455450 -0.104949 2.914510 ESP Fit Center 7942 is at -3.159192 -1.210597 2.914510 ESP Fit Center 7943 is at -2.754497 -1.319035 2.914510 ESP Fit Center 7944 is at -2.349802 -1.210597 2.914510 ESP Fit Center 7945 is at -2.053545 -0.914339 2.914510 ESP Fit Center 7946 is 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7982 is at -2.349802 -1.210597 -2.862994 ESP Fit Center 7983 is at -2.053545 -0.914339 -2.862994 ESP Fit Center 7984 is at -2.345997 -0.509644 -2.946300 ESP Fit Center 7985 is at -2.550247 -0.155873 -2.946300 ESP Fit Center 7986 is at -2.958747 -0.155873 -2.946300 ESP Fit Center 7987 is at -3.162997 -0.509644 -2.946300 ESP Fit Center 7988 is at -2.958747 -0.863416 -2.946300 ESP Fit Center 7989 is at -2.550247 -0.863416 -2.946300 ESP Fit Center 7990 is at -2.754497 -0.509644 -2.974242 ESP Fit Center 7991 is at -4.048279 -0.795784 3.000022 ESP Fit Center 7992 is at -3.639779 -0.795784 2.972079 ESP Fit Center 7993 is at -3.844029 -0.442012 2.972079 ESP Fit Center 7994 is at -4.252529 -0.442012 2.972079 ESP Fit Center 7995 is at -4.456779 -0.795784 2.972079 ESP Fit Center 7996 is at -4.252529 -1.149555 2.972079 ESP Fit Center 7997 is at -3.844029 -1.149555 2.972079 ESP Fit Center 7998 is at -3.643584 -0.094831 2.888773 ESP Fit Center 7999 is at -4.048279 0.013607 2.888773 ESP Fit Center 8000 is at -4.452974 -0.094831 2.888773 ESP Fit Center 8001 is at -3.347326 -1.200479 2.888773 ESP Fit Center 8002 is at -3.840734 0.381262 2.751655 ESP Fit Center 8003 is at -3.450677 -1.830860 -2.751612 ESP Fit Center 8004 is at -3.643584 -0.094831 -2.888730 ESP Fit Center 8005 is at -4.749232 -1.200479 -2.888730 ESP Fit Center 8006 is at -4.452974 -1.496736 -2.888730 ESP Fit Center 8007 is at -4.048279 -1.605174 -2.888730 ESP Fit Center 8008 is at -3.643584 -1.496736 -2.888730 ESP Fit Center 8009 is at -3.347326 -1.200479 -2.888730 ESP Fit Center 8010 is at -3.639779 -0.795784 -2.972036 ESP Fit Center 8011 is at -3.844029 -0.442012 -2.972036 ESP Fit Center 8012 is at -4.252529 -0.442012 -2.972036 ESP Fit Center 8013 is at -4.456779 -0.795784 -2.972036 ESP Fit Center 8014 is at -4.252529 -1.149555 -2.972036 ESP Fit Center 8015 is at -3.844029 -1.149555 -2.972036 ESP Fit Center 8016 is at -4.048279 -0.795784 -2.999978 ESP Fit Center 8017 is at -1.689535 -2.071289 2.371969 ESP Fit Center 8018 is at -2.308337 -2.542183 2.195167 ESP Fit Center 8019 is at -1.891581 -2.542183 2.195167 ESP Fit Center 8020 is at -1.499959 -2.399644 2.195167 ESP Fit Center 8021 is at -1.180705 -2.131759 2.195167 ESP Fit Center 8022 is at -1.786089 -2.870837 1.955213 ESP Fit Center 8023 is at -1.390221 -2.730145 1.955213 ESP Fit Center 8024 is at -1.046991 -2.487867 1.955213 ESP Fit Center 8025 is at -1.780705 -3.170989 1.659397 ESP Fit Center 8026 is at -1.371764 -3.048560 1.659397 ESP Fit Center 8027 is at -1.002079 -2.835122 1.659397 ESP Fit Center 8028 is at -1.378098 -3.309495 1.316706 ESP Fit Center 8029 is at -1.000528 -3.124287 1.316706 ESP Fit Center 8030 is at -1.163089 -3.411872 0.937555 ESP Fit Center 8031 is at -1.369585 -3.608272 0.533462 ESP Fit Center 8032 is at -0.979952 -3.441735 0.533462 ESP Fit Center 8033 is at -1.279110 -3.615676 0.116706 ESP Fit Center 8034 is at -0.899959 -3.438874 0.116706 ESP Fit Center 8035 is at -1.369585 -3.608272 -0.300049 ESP Fit Center 8036 is at -0.979952 -3.441735 -0.300049 ESP Fit Center 8037 is at -1.568261 -3.552103 -0.704142 ESP Fit Center 8038 is at -1.163089 -3.411872 -0.704142 ESP Fit Center 8039 is at -1.378098 -3.309495 -1.083294 ESP Fit Center 8040 is at -1.000528 -3.124287 -1.083294 ESP Fit Center 8041 is at -1.780705 -3.170989 -1.425984 ESP Fit Center 8042 is at -1.371764 -3.048560 -1.425984 ESP Fit Center 8043 is at -1.002079 -2.835122 -1.425984 ESP Fit Center 8044 is at -2.205236 -2.899507 -1.721800 ESP Fit Center 8045 is at -1.786089 -2.870837 -1.721800 ESP Fit Center 8046 is at -1.390221 -2.730145 -1.721800 ESP Fit Center 8047 is at -1.046991 -2.487867 -1.721800 ESP Fit Center 8048 is at -1.499959 -2.399644 -1.961755 ESP Fit Center 8049 is at -4.365573 0.636156 2.771819 ESP Fit Center 8050 is at -3.943402 0.640244 2.634701 ESP Fit Center 8051 is at -4.150946 0.999723 2.634701 ESP Fit Center 8052 is at -4.468924 1.266537 2.634701 ESP Fit Center 8053 is at -4.002594 1.370653 2.446326 ESP Fit Center 8054 is at -4.349398 1.615454 2.446326 ESP Fit Center 8055 is at -4.749388 1.757610 2.446326 ESP Fit Center 8056 is at -4.179705 1.904182 2.210201 ESP Fit Center 8057 is at -4.560024 2.055715 2.210201 ESP Fit Center 8058 is at -4.964026 2.121948 2.210201 ESP Fit Center 8059 is at -4.155725 2.225836 1.930727 ESP Fit Center 8060 is at -4.549622 2.362165 1.930727 ESP Fit Center 8061 is at -4.962202 2.421485 1.930727 ESP Fit Center 8062 is at -5.378552 2.401652 1.930727 ESP Fit Center 8063 is at -4.962506 2.680162 1.613108 ESP Fit Center 8064 is at -5.377835 2.662519 1.613108 ESP Fit Center 8065 is at -5.784207 2.574939 1.613108 ESP Fit Center 8066 is at -5.483213 2.862322 1.263262 ESP Fit Center 8067 is at -5.889640 2.764748 1.263262 ESP Fit Center 8068 is at -6.275800 2.604795 1.263262 ESP Fit Center 8069 is at -5.979238 2.906840 0.887706 ESP Fit Center 8070 is at -6.359050 2.745438 0.887706 ESP Fit Center 8071 is at -6.711314 2.530454 0.887706 ESP Fit Center 8072 is at -7.028522 2.266472 0.887706 ESP Fit Center 8073 is at -6.166839 2.954834 0.493435 ESP Fit Center 8074 is at -6.535151 2.775196 0.493435 ESP Fit Center 8075 is at -6.874878 2.546047 0.493435 ESP Fit Center 8076 is at -7.179408 2.271848 0.493435 ESP Fit Center 8077 is at -7.442812 1.957934 0.493435 ESP Fit Center 8078 is at -7.659965 1.610417 0.493435 ESP Fit Center 8079 is at -7.826640 -0.773139 0.493435 ESP Fit Center 8080 is at -7.659965 -1.147496 0.493435 ESP Fit Center 8081 is at -7.442812 -1.495013 0.493435 ESP Fit Center 8082 is at -6.187725 3.006528 0.087795 ESP Fit Center 8083 is at -6.563028 2.823480 0.087795 ESP Fit Center 8084 is at -6.909204 2.589982 0.087795 ESP Fit Center 8085 is at -7.219514 2.310578 0.087795 ESP Fit Center 8086 is at -7.487918 1.990706 0.087795 ESP Fit Center 8087 is at -7.709193 1.636592 0.087795 ESP Fit Center 8088 is at -7.879031 1.255129 0.087795 ESP Fit Center 8089 is at -7.994127 0.853742 0.087795 ESP Fit Center 8090 is at -8.052241 0.440242 0.087795 ESP Fit Center 8091 is at -8.052241 0.022679 0.087795 ESP Fit Center 8092 is at -7.994127 -0.390820 0.087795 ESP Fit Center 8093 is at -7.879031 -0.792208 0.087795 ESP Fit Center 8094 is at -7.709193 -1.173671 0.087795 ESP Fit Center 8095 is at -7.487918 -1.527784 0.087795 ESP Fit Center 8096 is at -6.187725 3.006528 -0.321660 ESP Fit Center 8097 is at -6.563028 2.823480 -0.321660 ESP Fit Center 8098 is at -6.909204 2.589982 -0.321660 ESP Fit Center 8099 is at -7.219514 2.310578 -0.321660 ESP Fit Center 8100 is at -7.487918 1.990706 -0.321660 ESP Fit Center 8101 is at -7.709193 1.636592 -0.321660 ESP Fit Center 8102 is at -7.879031 1.255129 -0.321660 ESP Fit Center 8103 is at -7.994127 0.853742 -0.321660 ESP Fit Center 8104 is at -8.052241 0.440242 -0.321660 ESP Fit Center 8105 is at -8.052241 0.022679 -0.321660 ESP Fit Center 8106 is at -7.994127 -0.390820 -0.321660 ESP Fit Center 8107 is at -7.879031 -0.792208 -0.321660 ESP Fit Center 8108 is at -7.709193 -1.173671 -0.321660 ESP Fit Center 8109 is at -7.487918 -1.527784 -0.321660 ESP Fit Center 8110 is at -6.166839 2.954834 -0.727301 ESP Fit Center 8111 is at -6.535151 2.775196 -0.727301 ESP Fit Center 8112 is at -6.874878 2.546047 -0.727301 ESP Fit Center 8113 is at -7.179408 2.271848 -0.727301 ESP Fit Center 8114 is at -7.442812 1.957934 -0.727301 ESP Fit Center 8115 is at -7.659965 1.610417 -0.727301 ESP Fit Center 8116 is at -7.826640 1.236060 -0.727301 ESP Fit Center 8117 is at -6.359050 2.745438 -1.121571 ESP Fit Center 8118 is at -6.711314 2.530454 -1.121571 ESP Fit Center 8119 is at -7.028522 2.266472 -1.121571 ESP Fit Center 8120 is at -7.303914 1.959116 -1.121571 ESP Fit Center 8121 is at -7.531620 1.614939 -1.121571 ESP Fit Center 8122 is at -6.275800 2.604795 -1.497128 ESP Fit Center 8123 is at -6.632183 2.386404 -1.497128 ESP Fit Center 8124 is at -6.950014 2.114950 -1.497128 ESP Fit Center 8125 is at -5.784207 2.574939 -1.846974 ESP Fit Center 8126 is at -6.169934 2.419941 -1.846974 ESP Fit Center 8127 is at -6.523918 2.201985 -1.846974 ESP Fit Center 8128 is at -5.783624 2.303383 -2.164592 ESP Fit Center 8129 is at -6.162779 2.130228 -2.164592 ESP Fit Center 8130 is at -4.964026 2.121948 -2.444067 ESP Fit Center 8131 is at -5.372821 2.099784 -2.444067 ESP Fit Center 8132 is at -5.767294 1.990259 -2.444067 ESP Fit Center 8133 is at -3.734697 1.041363 -2.680191 ESP Fit Center 8134 is at -4.002594 1.370653 -2.680191 ESP Fit Center 8135 is at -4.349398 1.615454 -2.680191 ESP Fit Center 8136 is at -4.749388 1.757610 -2.680191 ESP Fit Center 8137 is at -5.172898 1.786579 -2.680191 ESP Fit Center 8138 is at -5.588520 1.700212 -2.680191 ESP Fit Center 8139 is at -3.871322 0.231461 -2.868567 ESP Fit Center 8140 is at -3.943402 0.640244 -2.868567 ESP Fit Center 8141 is at -4.150946 0.999723 -2.868567 ESP Fit Center 8142 is at -4.468924 1.266537 -2.868567 ESP Fit Center 8143 is at -4.858980 1.408506 -2.868567 ESP Fit Center 8144 is at -5.274070 1.408506 -2.868567 ESP Fit Center 8145 is at 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-3.983486 2.456855 ESP Fit Center 8164 is at -3.632029 -3.831953 2.456855 ESP Fit Center 8165 is at -3.293177 -3.602206 2.456855 ESP Fit Center 8166 is at -2.800570 -2.954193 2.456855 ESP Fit Center 8167 is at -2.669850 -2.566228 2.456855 ESP Fit Center 8168 is at -4.414526 -4.349256 2.177380 ESP Fit Center 8169 is at -4.001947 -4.289936 2.177380 ESP Fit Center 8170 is at -4.830159 -4.590290 1.859762 ESP Fit Center 8171 is at -4.414830 -4.607933 1.859762 ESP Fit Center 8172 is at -4.002494 -4.555132 1.859762 ESP Fit Center 8173 is at -5.341965 -4.692519 1.509916 ESP Fit Center 8174 is at -4.935538 -4.790094 1.509916 ESP Fit Center 8175 is at -4.518850 -4.822888 1.509916 ESP Fit Center 8176 is at -6.163639 -4.458225 1.134360 ESP Fit Center 8177 is at -5.811375 -4.673209 1.134360 ESP Fit Center 8178 is at -5.431563 -4.834612 1.134360 ESP Fit Center 8179 is at -5.032298 -4.938993 1.134360 ESP Fit Center 8180 is at -4.622090 -4.984129 1.134360 ESP Fit Center 8181 is at -6.895137 -3.885706 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Center 8490 is at -7.838480 -0.378571 1.602268 ESP Fit Center 8491 is at -7.679129 -0.776611 1.602268 ESP Fit Center 8492 is at -7.447328 -1.137300 1.602268 ESP Fit Center 8493 is at -6.976638 2.229356 1.198175 ESP Fit Center 8494 is at -7.307925 1.965164 1.198175 ESP Fit Center 8495 is at -7.586715 1.646063 1.198175 ESP Fit Center 8496 is at -7.804047 1.282311 1.198175 ESP Fit Center 8497 is at -7.952936 0.885599 1.198175 ESP Fit Center 8498 is at -8.028596 0.468676 1.198175 ESP Fit Center 8499 is at -8.028596 0.044944 1.198175 ESP Fit Center 8500 is at -7.952936 -0.371978 1.198175 ESP Fit Center 8501 is at -7.804047 -0.768691 1.198175 ESP Fit Center 8502 is at -7.586715 -1.132443 1.198175 ESP Fit Center 8503 is at -7.513079 1.799501 0.781420 ESP Fit Center 8504 is at -7.753033 1.456810 0.781420 ESP Fit Center 8505 is at -7.929834 1.077659 0.781420 ESP Fit Center 8506 is at -8.038111 0.673566 0.781420 ESP Fit Center 8507 is at -8.074572 0.256810 0.781420 ESP Fit Center 8508 is at 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-6.311411 -4.515673 -0.735072 ESP Fit Center 8527 is at -5.932259 -4.692475 -0.735072 ESP Fit Center 8528 is at -7.389774 -1.808424 -1.151828 ESP Fit Center 8529 is at -7.465434 -2.225346 -1.151828 ESP Fit Center 8530 is at -7.465434 -2.649078 -1.151828 ESP Fit Center 8531 is at -7.389774 -3.066001 -1.151828 ESP Fit Center 8532 is at -7.240885 -3.462713 -1.151828 ESP Fit Center 8533 is at -7.023553 -3.826466 -1.151828 ESP Fit Center 8534 is at -6.744764 -4.145566 -1.151828 ESP Fit Center 8535 is at -6.413477 -4.409758 -1.151828 ESP Fit Center 8536 is at -6.040340 -4.610552 -1.151828 ESP Fit Center 8537 is at -5.637347 -4.741492 -1.151828 ESP Fit Center 8538 is at -5.217450 -4.798371 -1.151828 ESP Fit Center 8539 is at -7.275319 -1.801832 -1.555921 ESP Fit Center 8540 is at -7.356461 -2.222836 -1.555921 ESP Fit Center 8541 is at -7.356461 -2.651589 -1.555921 ESP Fit Center 8542 is at -7.275319 -3.072593 -1.555921 ESP Fit Center 8543 is at -7.115968 -3.470633 -1.555921 ESP Fit Center 8544 is at -6.884166 -3.831323 -1.555921 ESP Fit Center 8545 is at -6.588293 -4.141626 -1.555921 ESP Fit Center 8546 is at -6.239042 -4.390327 -1.555921 ESP Fit Center 8547 is at -5.849035 -4.568437 -1.555921 ESP Fit Center 8548 is at -5.432368 -4.669519 -1.555921 ESP Fit Center 8549 is at -5.004101 -4.689920 -1.555921 ESP Fit Center 8550 is at -7.094552 -1.814998 -1.935072 ESP Fit Center 8551 is at -7.179208 -2.226938 -1.935072 ESP Fit Center 8552 is at -7.179208 -2.647487 -1.935072 ESP Fit Center 8553 is at -7.094552 -3.059427 -1.935072 ESP Fit Center 8554 is at -6.928706 -3.445894 -1.935072 ESP Fit Center 8555 is at -6.688460 -3.791065 -1.935072 ESP Fit Center 8556 is at -6.383649 -4.080809 -1.935072 ESP Fit Center 8557 is at -6.026753 -4.303264 -1.935072 ESP Fit Center 8558 is at -5.632382 -4.449323 -1.935072 ESP Fit Center 8559 is at -5.216683 -4.513006 -1.935072 ESP Fit Center 8560 is at -4.796674 -4.491705 -1.935072 ESP Fit Center 8561 is at -4.389550 -4.386294 -1.935072 ESP Fit Center 8562 is at -6.839042 -1.808406 -2.277762 ESP Fit Center 8563 is at -6.937486 -2.223775 -2.277762 ESP Fit Center 8564 is at -6.937486 -2.650650 -2.277762 ESP Fit Center 8565 is at -6.839042 -3.066019 -2.277762 ESP Fit Center 8566 is at -6.647460 -3.447488 -2.277762 ESP Fit Center 8567 is at -6.373070 -3.774494 -2.277762 ESP Fit Center 8568 is at -6.030664 -4.029406 -2.277762 ESP Fit Center 8569 is at -5.638700 -4.198482 -2.277762 ESP Fit Center 8570 is at -5.218310 -4.272609 -2.277762 ESP Fit Center 8571 is at -4.792157 -4.247788 -2.277762 ESP Fit Center 8572 is at -4.383215 -4.125359 -2.277762 ESP Fit Center 8573 is at -4.013531 -3.911921 -2.277762 ESP Fit Center 8574 is at -6.526384 -1.822603 -2.573579 ESP Fit Center 8575 is at -6.639732 -2.227149 -2.573579 ESP Fit Center 8576 is at -6.639732 -2.647275 -2.573579 ESP Fit Center 8577 is at -6.526384 -3.051822 -2.573579 ESP Fit Center 8578 is at -6.308093 -3.410786 -2.573579 ESP Fit Center 8579 is at -6.001050 -3.697544 -2.573579 ESP Fit Center 8580 is at -5.628026 -3.890829 -2.573579 ESP Fit Center 8581 is at -5.216687 -3.976306 -2.573579 ESP Fit Center 8582 is at -4.797541 -3.947636 -2.573579 ESP Fit Center 8583 is at -4.401673 -3.806944 -2.573579 ESP Fit Center 8584 is at -4.058442 -3.564666 -2.573579 ESP Fit Center 8585 is at -3.911411 -2.437212 -2.813533 ESP Fit Center 8586 is at -6.030664 -1.665867 -2.813533 ESP Fit Center 8587 is at -6.239042 -2.026788 -2.813533 ESP Fit Center 8588 is at -6.311411 -2.437212 -2.813533 ESP Fit Center 8589 is at -6.239042 -2.847637 -2.813533 ESP Fit Center 8590 is at -6.030664 -3.208558 -2.813533 ESP Fit Center 8591 is at -5.711411 -3.476443 -2.813533 ESP Fit Center 8592 is at -5.319788 -3.618982 -2.813533 ESP Fit Center 8593 is at -4.903033 -3.618982 -2.813533 ESP Fit Center 8594 is at -4.511411 -3.476443 -2.813533 ESP Fit Center 8595 is at -4.192157 -3.208558 -2.813533 ESP Fit Center 8596 is at -3.983779 -2.847637 -2.813533 ESP Fit Center 8597 is at -4.290562 -2.437212 -2.990334 ESP Fit Center 8598 is at -4.400535 -2.026788 -2.990334 ESP Fit Center 8599 is at -4.700986 -1.726337 -2.990334 ESP Fit Center 8600 is at -5.111411 -1.616364 -2.990334 ESP Fit Center 8601 is at -5.521835 -1.726337 -2.990334 ESP Fit Center 8602 is at -5.822286 -2.026788 -2.990334 ESP Fit Center 8603 is at -5.932259 -2.437212 -2.990334 ESP Fit Center 8604 is at -5.822286 -2.847637 -2.990334 ESP Fit Center 8605 is at -5.521835 -3.148088 -2.990334 ESP Fit Center 8606 is at -5.111411 -3.258061 -2.990334 ESP Fit Center 8607 is at -4.700986 -3.148088 -2.990334 ESP Fit Center 8608 is at -4.400535 -2.847637 -2.990334 ESP Fit Center 8609 is at -4.694655 -2.437212 -3.098611 ESP Fit Center 8610 is at -4.903033 -2.076291 -3.098611 ESP Fit Center 8611 is at -5.319788 -2.076291 -3.098611 ESP Fit Center 8612 is at -5.528166 -2.437212 -3.098611 ESP Fit Center 8613 is at -5.319788 -2.798133 -3.098611 ESP Fit Center 8614 is at -4.903033 -2.798133 -3.098611 ESP Fit Center 8615 is at -5.111411 -2.437212 -3.135072 ESP Fit Center 8616 is at -5.134318 -2.265384 3.416792 ESP Fit Center 8617 is at -4.717563 -2.265384 3.380331 ESP Fit Center 8618 is at -4.925941 -1.904463 3.380331 ESP Fit Center 8619 is at -5.342696 -1.904463 3.380331 ESP Fit Center 8620 is at -5.551074 -2.265384 3.380331 ESP Fit Center 8621 is at -5.342696 -2.626305 3.380331 ESP Fit Center 8622 is at -4.925941 -2.626305 3.380331 ESP Fit Center 8623 is at -4.313470 -2.265384 3.272054 ESP Fit Center 8624 is at -4.423443 -1.854960 3.272054 ESP Fit Center 8625 is at -4.723894 -1.554509 3.272054 ESP Fit Center 8626 is at -5.134318 -1.444536 3.272054 ESP Fit Center 8627 is at -5.544743 -1.554509 3.272054 ESP Fit Center 8628 is at -5.845194 -1.854960 3.272054 ESP Fit Center 8629 is at -5.955167 -2.265384 3.272054 ESP Fit Center 8630 is at -5.845194 -2.675809 3.272054 ESP Fit Center 8631 is at -5.544743 -2.976260 3.272054 ESP Fit Center 8632 is at -5.134318 -3.086233 3.272054 ESP Fit Center 8633 is at -4.723894 -2.976260 3.272054 ESP Fit Center 8634 is at -4.423443 -2.675809 3.272054 ESP Fit Center 8635 is at -3.934318 -2.265384 3.095253 ESP Fit Center 8636 is at -4.006687 -1.854960 3.095253 ESP Fit Center 8637 is at -4.215065 -1.494039 3.095253 ESP Fit Center 8638 is at -4.534318 -1.226154 3.095253 ESP Fit Center 8639 is at -4.925941 -1.083615 3.095253 ESP Fit Center 8640 is at -5.342696 -1.083615 3.095253 ESP Fit Center 8641 is at -5.734318 -1.226154 3.095253 ESP Fit Center 8642 is at -6.053572 -1.494039 3.095253 ESP Fit Center 8643 is at -6.261950 -1.854960 3.095253 ESP Fit Center 8644 is at -6.334318 -2.265384 3.095253 ESP Fit Center 8645 is at -6.261950 -2.675809 3.095253 ESP Fit Center 8646 is at -6.053572 -3.036729 3.095253 ESP Fit Center 8647 is at -5.734318 -3.304615 3.095253 ESP Fit Center 8648 is at -5.342696 -3.447154 3.095253 ESP Fit Center 8649 is at -4.925941 -3.447154 3.095253 ESP Fit Center 8650 is at -4.534318 -3.304615 3.095253 ESP Fit Center 8651 is at -4.215065 -3.036729 3.095253 ESP Fit Center 8652 is at -4.006687 -2.675809 3.095253 ESP Fit Center 8653 is at -6.023958 -1.005053 2.855299 ESP Fit Center 8654 is at -6.331001 -1.291811 2.855299 ESP Fit Center 8655 is at -6.549291 -1.650775 2.855299 ESP Fit Center 8656 is at -6.662640 -2.055321 2.855299 ESP Fit Center 8657 is at -6.662640 -2.475447 2.855299 ESP Fit Center 8658 is at -6.549291 -2.879994 2.855299 ESP Fit Center 8659 is at -6.331001 -3.238958 2.855299 ESP Fit Center 8660 is at -6.023958 -3.525716 2.855299 ESP Fit Center 8661 is at -5.650934 -3.719001 2.855299 ESP Fit Center 8662 is at -5.239595 -3.804478 2.855299 ESP Fit Center 8663 is at -4.820449 -3.775808 2.855299 ESP Fit Center 8664 is at -4.424581 -3.635116 2.855299 ESP Fit Center 8665 is at -4.081350 -3.392838 2.855299 ESP Fit Center 8666 is at -6.670368 -1.255108 2.559482 ESP Fit Center 8667 is at -6.861950 -1.636578 2.559482 ESP Fit Center 8668 is at -6.960394 -2.051947 2.559482 ESP Fit Center 8669 is at -6.960394 -2.478822 2.559482 ESP Fit Center 8670 is at -6.861950 -2.894191 2.559482 ESP Fit Center 8671 is at -6.670368 -3.275660 2.559482 ESP Fit Center 8672 is at -6.395978 -3.602666 2.559482 ESP Fit Center 8673 is at -6.053572 -3.857578 2.559482 ESP Fit Center 8674 is at -5.661608 -4.026654 2.559482 ESP Fit Center 8675 is at -5.241218 -4.100781 2.559482 ESP Fit Center 8676 is at -4.815065 -4.075960 2.559482 ESP Fit Center 8677 is at -4.406123 -3.953531 2.559482 ESP Fit Center 8678 is at -6.951614 -1.256703 2.216792 ESP Fit Center 8679 is at -7.117460 -1.643170 2.216792 ESP Fit Center 8680 is at -7.202116 -2.055110 2.216792 ESP Fit Center 8681 is at -7.202116 -2.475659 2.216792 ESP Fit Center 8682 is at -7.117460 -2.887599 2.216792 ESP Fit Center 8683 is at -6.951614 -3.274066 2.216792 ESP Fit Center 8684 is at -6.711368 -3.619237 2.216792 ESP Fit Center 8685 is at -6.406557 -3.908981 2.216792 ESP Fit Center 8686 is at -6.049661 -4.131436 2.216792 ESP Fit Center 8687 is at -5.655290 -4.277495 2.216792 ESP Fit Center 8688 is at -5.239591 -4.341178 2.216792 ESP Fit Center 8689 is at -4.819582 -4.319877 2.216792 ESP Fit Center 8690 is at -7.298227 -1.630004 1.837640 ESP Fit Center 8691 is at -7.379369 -2.051008 1.837640 ESP Fit Center 8692 is at -7.379369 -2.479761 1.837640 ESP Fit Center 8693 is at -7.298227 -2.900765 1.837640 ESP Fit Center 8694 is at -7.138876 -3.298805 1.837640 ESP Fit Center 8695 is at -6.907074 -3.659495 1.837640 ESP Fit Center 8696 is at -6.611201 -3.969798 1.837640 ESP Fit Center 8697 is at -6.261950 -4.218499 1.837640 ESP Fit Center 8698 is at -5.871943 -4.396609 1.837640 ESP Fit Center 8699 is at -5.455276 -4.497691 1.837640 ESP Fit Center 8700 is at -7.412682 -1.636596 1.433548 ESP Fit Center 8701 is at -7.488342 -2.053518 1.433548 ESP Fit Center 8702 is at -7.488342 -2.477250 1.433548 ESP Fit Center 8703 is at -7.412682 -2.894173 1.433548 ESP Fit Center 8704 is at -7.263793 -3.290885 1.433548 ESP Fit Center 8705 is at -7.046461 -3.654637 1.433548 ESP Fit Center 8706 is at -6.767672 -3.973738 1.433548 ESP Fit Center 8707 is at -6.436385 -4.237930 1.433548 ESP Fit Center 8708 is at -6.063248 -4.438724 1.433548 ESP Fit Center 8709 is at -7.389581 -1.444536 1.016792 ESP Fit Center 8710 is at -7.497857 -1.848629 1.016792 ESP Fit Center 8711 is at -7.534318 -2.265384 1.016792 ESP Fit Center 8712 is at -7.497857 -2.682140 1.016792 ESP Fit Center 8713 is at -7.389581 -3.086233 1.016792 ESP Fit Center 8714 is at -7.212779 -3.465384 1.016792 ESP Fit Center 8715 is at -6.972825 -3.808075 1.016792 ESP Fit Center 8716 is at -6.677009 -4.103891 1.016792 ESP Fit Center 8717 is at -7.488342 -2.053518 0.600036 ESP Fit Center 8718 is at -7.488342 -2.477250 0.600036 ESP Fit Center 8719 is at -7.412682 -2.894173 0.600036 ESP Fit Center 8720 is at -7.263793 -3.290885 0.600036 ESP Fit Center 8721 is at -2.970819 -3.248759 2.462715 ESP Fit Center 8722 is at -2.481695 -2.838335 2.285913 ESP Fit Center 8723 is at -3.473317 -4.020104 2.285913 ESP Fit Center 8724 is at -3.081695 -3.877565 2.285913 ESP Fit Center 8725 is at -2.762442 -3.609680 2.285913 ESP Fit Center 8726 is at -2.554064 -3.248759 2.285913 ESP Fit Center 8727 is at -2.139005 -2.838335 2.045959 ESP Fit Center 8728 is at -3.786972 -4.377428 2.045959 ESP Fit Center 8729 is at -3.367825 -4.348758 2.045959 ESP Fit Center 8730 is at -2.971957 -4.208066 2.045959 ESP Fit Center 8731 is at -2.628727 -3.965788 2.045959 ESP Fit Center 8732 is at -2.363591 -3.639892 2.045959 ESP Fit Center 8733 is at -2.196212 -3.254547 2.045959 ESP Fit Center 8734 is at -3.788595 -4.673731 1.750143 ESP Fit Center 8735 is at -3.362442 -4.648910 1.750143 ESP Fit Center 8736 is at -2.953500 -4.526481 1.750143 ESP Fit Center 8737 is at -2.583815 -4.313043 1.750143 ESP Fit Center 8738 is at -2.273317 -4.020104 1.750143 ESP Fit Center 8739 is at -2.038745 -3.663455 1.750143 ESP Fit Center 8740 is at -1.892746 -3.262323 1.750143 ESP Fit Center 8741 is at -3.786967 -4.914128 1.407452 ESP Fit Center 8742 is at -3.366958 -4.892827 1.407452 ESP Fit Center 8743 is at -2.959835 -4.787416 1.407452 ESP Fit Center 8744 is at -2.582264 -4.602208 1.407452 ESP Fit Center 8745 is at -2.249704 -4.344788 1.407452 ESP Fit Center 8746 is at -1.975770 -4.025693 1.407452 ESP Fit Center 8747 is at -1.771677 -3.657988 1.407452 ESP Fit Center 8748 is at -4.002652 -5.070641 1.028301 ESP Fit Center 8749 is at -3.574385 -5.091042 1.028301 ESP Fit Center 8750 is at -3.149997 -5.030025 1.028301 ESP Fit Center 8751 is at -2.744825 -4.889793 1.028301 ESP Fit Center 8752 is at -2.373515 -4.675417 1.028301 ESP Fit Center 8753 is at -2.049485 -4.394644 1.028301 ESP Fit Center 8754 is at -1.784448 -4.057621 1.028301 ESP Fit Center 8755 is at -1.587982 -3.676531 1.028301 ESP Fit Center 8756 is at -4.207632 -5.142614 0.624208 ESP Fit Center 8757 is at -3.787735 -5.199493 0.624208 ESP Fit Center 8758 is at -3.364430 -5.180483 0.624208 ESP Fit Center 8759 is at -2.951321 -5.086193 0.624208 ESP Fit Center 8760 is at -2.561688 -4.919656 0.624208 ESP Fit Center 8761 is at -2.208053 -4.686223 0.624208 ESP Fit Center 8762 is at -1.901782 -4.393398 0.624208 ESP Fit Center 8763 is at -1.652718 -4.050592 0.624208 ESP Fit Center 8764 is at -1.468868 -3.668822 0.624208 ESP Fit Center 8765 is at -4.098451 -5.201873 0.207452 ESP Fit Center 8766 is at -3.681695 -5.238335 0.207452 ESP Fit Center 8767 is at -3.264939 -5.201873 0.207452 ESP Fit Center 8768 is at -2.860847 -5.093597 0.207452 ESP Fit Center 8769 is at -2.481695 -4.916795 0.207452 ESP Fit Center 8770 is at -2.139005 -4.676841 0.207452 ESP Fit Center 8771 is at -1.843188 -4.381025 0.207452 ESP Fit Center 8772 is at -1.603234 -4.038335 0.207452 ESP Fit Center 8773 is at -4.207632 -5.142614 -0.209303 ESP Fit Center 8774 is at -3.787735 -5.199493 -0.209303 ESP Fit Center 8775 is at -3.364430 -5.180483 -0.209303 ESP Fit Center 8776 is at -2.951321 -5.086193 -0.209303 ESP Fit Center 8777 is at -2.561688 -4.919656 -0.209303 ESP Fit Center 8778 is at -2.208053 -4.686223 -0.209303 ESP Fit Center 8779 is at -1.901782 -4.393398 -0.209303 ESP Fit Center 8780 is at -1.652718 -4.050592 -0.209303 ESP Fit Center 8781 is at -1.468868 -3.668822 -0.209303 ESP Fit Center 8782 is at -4.002652 -5.070641 -0.613396 ESP Fit Center 8783 is at -3.574385 -5.091042 -0.613396 ESP Fit Center 8784 is at -3.149997 -5.030025 -0.613396 ESP Fit Center 8785 is at -2.744825 -4.889793 -0.613396 ESP Fit Center 8786 is at -2.373515 -4.675417 -0.613396 ESP Fit Center 8787 is at -2.049485 -4.394644 -0.613396 ESP Fit Center 8788 is at -1.784448 -4.057621 -0.613396 ESP Fit Center 8789 is at -1.587982 -3.676531 -0.613396 ESP Fit Center 8790 is at -3.786967 -4.914128 -0.992548 ESP Fit Center 8791 is at -3.366958 -4.892827 -0.992548 ESP Fit Center 8792 is at -2.959835 -4.787416 -0.992548 ESP Fit Center 8793 is at -2.582264 -4.602208 -0.992548 ESP Fit Center 8794 is at -2.249704 -4.344788 -0.992548 ESP Fit Center 8795 is at -1.975770 -4.025693 -0.992548 ESP Fit Center 8796 is at -1.771677 -3.657988 -0.992548 ESP Fit Center 8797 is at -3.788595 -4.673731 -1.335238 ESP Fit Center 8798 is at -3.362442 -4.648910 -1.335238 ESP Fit Center 8799 is at -2.953500 -4.526481 -1.335238 ESP Fit Center 8800 is at -2.583815 -4.313043 -1.335238 ESP Fit Center 8801 is at -2.273317 -4.020104 -1.335238 ESP Fit Center 8802 is at -2.038745 -3.663455 -1.335238 ESP Fit Center 8803 is at -1.892746 -3.262323 -1.335238 ESP Fit Center 8804 is at -3.367825 -4.348758 -1.631054 ESP Fit Center 8805 is at -2.971957 -4.208066 -1.631054 ESP Fit Center 8806 is at -2.628727 -3.965788 -1.631054 ESP Fit Center 8807 is at -2.363591 -3.639892 -1.631054 ESP Fit Center 8808 is at -2.196212 -3.254547 -1.631054 ESP Fit Center 8809 is at -3.081695 -3.877565 -1.871008 ESP Fit Center 8810 is at -2.762442 -3.609680 -1.871008 ESP Fit Center 8811 is at -2.554064 -3.248759 -1.871008 Entering OneElI... OneElI was handed 2147302891 working-precision words. Calculate electrostatic properties NBasis = 298 MinDer = 0 MaxDer = 0 NGrid = 8811 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 18.50 Shift= 10.787395 7.028018 3.948611 Box 1 Number 0 centers from 1 to 100: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.19D+01 NSMCal= 5050 NSMKep= 2197 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs PRISM was handed 178735773 working-precision words and 2197 shell-pairs IPart= 8 NShTot= 1541925 NBatch= 1544 AvBLen= 998.7 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 11 NShTot= 1471437 NBatch= 1486 AvBLen= 990.2 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 10 NShTot= 1515492 NBatch= 1523 AvBLen= 995.1 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 6 NShTot= 1577169 NBatch= 1585 AvBLen= 995.1 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 9 NShTot= 1533114 NBatch= 1536 AvBLen= 998.1 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 7 NShTot= 1550736 NBatch= 1554 AvBLen= 997.9 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 4 NShTot= 1647657 NBatch= 1712 AvBLen= 962.4 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 2 NShTot= 1718145 NBatch= 1776 AvBLen= 967.4 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 3 NShTot= 1674090 NBatch= 1737 AvBLen= 963.8 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 0 NShTot= 1762200 NBatch= 1835 AvBLen= 960.3 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 5 NShTot= 1638846 NBatch= 1699 AvBLen= 964.6 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1726956 NBatch= 1788 AvBLen= 965.9 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8779 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00121 RRMS= 0.05657: ESP charges: 1 1 C 0.448181 2 C -0.458376 3 O -0.704841 4 C 0.968252 5 C -0.684455 6 C 0.302467 7 N -0.574759 8 N 0.052528 9 C 0.679456 10 N -1.038474 11 C 1.272765 12 N -0.927302 13 H 0.102208 14 H 0.124116 15 H 0.104092 16 H 0.142779 17 H 0.452013 18 N -0.863468 19 H 0.122215 20 H 0.427423 21 O -0.642134 22 C 0.443762 23 N -0.032206 24 H 0.096915 25 C -0.149296 26 C -0.403643 27 H 0.086365 28 H 0.114140 29 H 0.087603 30 H 0.149983 31 H 0.152870 32 H 0.148820 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.550389 2 C -0.087388 3 O -0.252828 4 C 0.968252 5 C -0.684455 6 C 0.424682 7 N -0.574759 8 N 0.052528 9 C 0.679456 10 N -1.038474 11 C 1.272765 12 N -0.499879 18 N -0.863468 21 O -0.642134 22 C 0.540678 23 N -0.032206 25 C 0.138812 26 C 0.048030 Charge= -0.00000 Dipole= -7.0875 -4.8669 -0.8965 Tot= 8.6443 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.628501 2 Atom -14.741759 3 Atom -22.311914 4 Atom -14.605820 5 Atom -14.750790 6 Atom -14.700756 7 Atom -18.331523 8 Atom -18.272449 9 Atom -14.647922 10 Atom -18.357359 11 Atom -14.583934 12 Atom -18.292073 13 Atom -1.110390 14 Atom -1.119806 15 Atom -1.118357 16 Atom -1.120045 17 Atom -0.994138 18 Atom -18.354371 19 Atom -1.094481 20 Atom -0.998413 21 Atom -22.361070 22 Atom -14.610278 23 Atom -18.264705 24 Atom -1.053215 25 Atom -14.675238 26 Atom -14.660209 27 Atom -1.087131 28 Atom -1.086916 29 Atom -1.088215 30 Atom -1.078775 31 Atom -1.079048 32 Atom -1.067329 33 Fit -0.017402 34 Fit -0.006047 35 Fit 0.005826 36 Fit -0.012043 37 Fit -0.002843 38 Fit -0.004191 39 Fit 0.000488 40 Fit -0.001805 41 Fit -0.000941 42 Fit 0.012977 43 Fit 0.013178 44 Fit 0.010717 45 Fit -0.000391 46 Fit -0.021616 47 Fit -0.017940 48 Fit 0.007866 49 Fit -0.000301 50 Fit -0.014144 51 Fit 0.005456 52 Fit -0.000077 53 Fit -0.000494 54 Fit 0.003602 55 Fit 0.001649 56 Fit 0.000306 57 Fit -0.000591 58 Fit -0.000940 59 Fit -0.001847 60 Fit -0.003070 61 Fit 0.001968 62 Fit 0.000971 63 Fit -0.000022 64 Fit -0.000923 65 Fit 0.000415 66 Fit -0.036941 67 Fit -0.027235 68 Fit -0.030473 69 Fit -0.039475 70 Fit -0.043846 71 Fit -0.041967 72 Fit -0.034485 73 Fit -0.014960 74 Fit -0.014745 75 Fit -0.022705 76 Fit -0.033277 77 Fit -0.041458 78 Fit -0.045967 79 Fit -0.047628 80 Fit -0.047459 81 Fit -0.045446 82 Fit -0.040649 83 Fit -0.032588 84 Fit -0.022668 85 Fit -0.028737 86 Fit -0.038043 87 Fit -0.043755 88 Fit -0.046649 89 Fit -0.047776 90 Fit -0.048130 91 Fit -0.048225 92 Fit -0.047716 93 Fit -0.045622 94 Fit -0.040924 95 Fit -0.033100 96 Fit -0.022436 97 Fit -0.010371 98 Fit -0.024348 99 Fit -0.033908 100 Fit -0.039803 101 Fit -0.042983 102 Fit -0.044404 103 Fit -0.044788 104 Fit -0.044834 105 Fit -0.045209 106 Fit -0.046094 107 Fit -0.047019 108 Fit -0.047114 109 Fit -0.045451 110 Fit -0.041292 111 Fit -0.034215 112 Fit -0.024139 113 Fit -0.011348 114 Fit -0.026000 115 Fit -0.033236 116 Fit -0.036991 117 Fit -0.038446 118 Fit -0.038880 119 Fit -0.038754 120 Fit -0.038303 121 Fit -0.038319 122 Fit -0.039452 123 Fit -0.041587 124 Fit -0.043988 125 Fit -0.045684 126 Fit -0.045739 127 Fit -0.043397 128 Fit -0.038145 129 Fit -0.029695 130 Fit -0.017897 131 Fit -0.029577 132 Fit -0.029427 133 Fit -0.028772 134 Fit -0.028148 135 Fit -0.028860 136 Fit -0.031321 137 Fit -0.034976 138 Fit -0.038901 139 Fit -0.042151 140 Fit -0.043887 141 Fit -0.043433 142 Fit -0.040297 143 Fit -0.034153 144 Fit -0.024762 145 Fit -0.011852 146 Fit -0.021940 147 Fit -0.027744 148 Fit -0.033299 149 Fit -0.037749 150 Fit -0.040352 151 Fit -0.040520 152 Fit -0.037827 153 Fit -0.031972 154 Fit -0.022691 155 Fit -0.009646 156 Fit -0.016640 157 Fit -0.024186 158 Fit -0.030220 159 Fit -0.034207 160 Fit -0.035654 161 Fit -0.034192 162 Fit -0.029523 163 Fit -0.021354 164 Fit -0.009382 165 Fit -0.017883 166 Fit -0.023835 167 Fit -0.027170 168 Fit -0.027756 169 Fit -0.025356 170 Fit -0.019506 171 Fit -0.009816 172 Fit -0.011382 173 Fit -0.015654 174 Fit -0.019468 175 Fit -0.015556 176 Fit -0.008451 177 Fit -0.006299 178 Fit -0.010597 179 Fit -0.019995 180 Fit -0.025651 181 Fit -0.031537 182 Fit -0.030839 183 Fit -0.022429 184 Fit -0.012853 185 Fit -0.002550 186 Fit -0.006567 187 Fit -0.029363 188 Fit -0.026374 189 Fit -0.013919 190 Fit 0.001226 191 Fit -0.029848 192 Fit -0.028467 193 Fit -0.027173 194 Fit -0.023502 195 Fit -0.018092 196 Fit -0.022981 197 Fit -0.028137 198 Fit -0.027350 199 Fit -0.019625 200 Fit -0.011221 201 Fit -0.000684 202 Fit -0.004144 203 Fit -0.013389 204 Fit -0.016742 205 Fit -0.013138 206 Fit -0.006790 207 Fit -0.004439 208 Fit -0.008471 209 Fit -0.009193 210 Fit -0.023117 211 Fit -0.025186 212 Fit -0.023829 213 Fit -0.019835 214 Fit -0.018151 215 Fit -0.020909 216 Fit -0.024013 217 Fit -0.024056 218 Fit -0.023596 219 Fit -0.020477 220 Fit -0.010161 221 Fit -0.012962 222 Fit -0.022447 223 Fit -0.023330 224 Fit -0.000546 225 Fit -0.025195 226 Fit -0.024648 227 Fit -0.022806 228 Fit 0.002725 229 Fit -0.023350 230 Fit -0.022641 231 Fit -0.019008 232 Fit -0.007252 233 Fit -0.008955 234 Fit -0.018057 235 Fit -0.021611 236 Fit -0.022936 237 Fit -0.022047 238 Fit -0.017665 239 Fit -0.015169 240 Fit -0.016987 241 Fit -0.020428 242 Fit -0.020331 243 Fit -0.021940 244 Fit -0.021076 245 Fit -0.018930 246 Fit -0.021125 247 Fit -0.023281 248 Fit -0.023943 249 Fit -0.024579 250 Fit -0.020151 251 Fit -0.015998 252 Fit -0.015437 253 Fit -0.017865 254 Fit -0.021377 255 Fit -0.024454 256 Fit -0.023610 257 Fit -0.023971 258 Fit -0.026099 259 Fit -0.018702 260 Fit -0.012909 261 Fit -0.010500 262 Fit -0.011760 263 Fit -0.015509 264 Fit -0.019644 265 Fit -0.016489 266 Fit -0.013153 267 Fit -0.018830 268 Fit -0.013639 269 Fit -0.020902 270 Fit -0.027685 271 Fit -0.027587 272 Fit -0.016911 273 Fit -0.021154 274 Fit -0.019694 275 Fit -0.011851 276 Fit -0.014117 277 Fit -0.019162 278 Fit -0.021322 279 Fit -0.014941 280 Fit -0.012133 281 Fit -0.012901 282 Fit -0.016118 283 Fit -0.019850 284 Fit -0.021808 285 Fit -0.017158 286 Fit -0.016128 287 Fit -0.018123 288 Fit -0.021257 289 Fit -0.020297 290 Fit -0.020522 291 Fit -0.028018 292 Fit -0.021584 293 Fit -0.019100 294 Fit -0.020696 295 Fit -0.021873 296 Fit -0.022154 297 Fit -0.024338 298 Fit -0.021352 299 Fit -0.027393 300 Fit -0.027963 301 Fit -0.029069 302 Fit -0.027626 303 Fit -0.026394 304 Fit -0.025000 305 Fit -0.023485 306 Fit -0.028759 307 Fit -0.029916 308 Fit -0.028402 309 Fit -0.024246 310 Fit -0.024119 311 Fit -0.024056 312 Fit -0.022121 313 Fit -0.030073 314 Fit -0.030175 315 Fit -0.027240 316 Fit -0.023755 317 Fit -0.031832 318 Fit -0.030417 319 Fit -0.025826 320 Fit -0.014090 321 Fit -0.027592 322 Fit -0.033777 323 Fit -0.030728 324 Fit -0.024373 325 Fit -0.022177 326 Fit -0.031805 327 Fit -0.035648 328 Fit -0.031191 329 Fit -0.023336 330 Fit -0.014472 331 Fit -0.029467 332 Fit -0.035633 333 Fit -0.037261 334 Fit -0.031859 335 Fit -0.023072 336 Fit -0.024666 337 Fit -0.034869 338 Fit -0.038622 339 Fit -0.038505 340 Fit -0.032739 341 Fit -0.023759 342 Fit -0.030350 343 Fit -0.038137 344 Fit -0.040572 345 Fit -0.039310 346 Fit -0.033532 347 Fit -0.024685 348 Fit -0.031125 349 Fit -0.039092 350 Fit -0.041451 351 Fit -0.039621 352 Fit -0.034345 353 Fit -0.026290 354 Fit -0.038264 355 Fit -0.041304 356 Fit -0.039387 357 Fit -0.034978 358 Fit -0.028158 359 Fit -0.036097 360 Fit -0.040244 361 Fit -0.038546 362 Fit -0.035171 363 Fit -0.029747 364 Fit -0.033313 365 Fit -0.038420 366 Fit -0.037009 367 Fit -0.034618 368 Fit -0.030442 369 Fit -0.030338 370 Fit -0.035872 371 Fit -0.034666 372 Fit -0.033157 373 Fit -0.029982 374 Fit -0.020520 375 Fit -0.027295 376 Fit -0.032644 377 Fit -0.031449 378 Fit -0.029884 379 Fit -0.026048 380 Fit -0.023060 381 Fit -0.023597 382 Fit -0.028029 383 Fit -0.027464 384 Fit -0.029895 385 Fit -0.028624 386 Fit -0.025474 387 Fit -0.023435 388 Fit -0.026769 389 Fit -0.020600 390 Fit -0.020698 391 Fit -0.029048 392 Fit -0.023047 393 Fit 0.005538 394 Fit -0.015737 395 Fit 0.003915 396 Fit -0.018141 397 Fit -0.018881 398 Fit -0.014616 399 Fit -0.004205 400 Fit 0.000617 401 Fit -0.012784 402 Fit -0.014737 403 Fit -0.011066 404 Fit -0.006477 405 Fit -0.009098 406 Fit -0.014178 407 Fit -0.017073 408 Fit -0.016483 409 Fit -0.012201 410 Fit -0.011512 411 Fit -0.014329 412 Fit -0.016726 413 Fit -0.018897 414 Fit -0.019897 415 Fit -0.008729 416 Fit -0.006064 417 Fit -0.016492 418 Fit -0.018194 419 Fit 0.000898 420 Fit -0.018441 421 Fit 0.002595 422 Fit -0.004723 423 Fit -0.012284 424 Fit -0.014720 425 Fit -0.005315 426 Fit -0.003411 427 Fit -0.007342 428 Fit -0.003967 429 Fit -0.009456 430 Fit -0.010621 431 Fit -0.007222 432 Fit -0.006251 433 Fit -0.005990 434 Fit -0.006490 435 Fit -0.007101 436 Fit -0.015016 437 Fit -0.015616 438 Fit -0.010712 439 Fit -0.008282 440 Fit -0.011476 441 Fit -0.017603 442 Fit -0.019612 443 Fit -0.005330 444 Fit -0.001107 445 Fit -0.004800 446 Fit -0.010997 447 Fit -0.017964 448 Fit -0.022396 449 Fit -0.022334 450 Fit -0.018483 451 Fit 0.002941 452 Fit -0.003836 453 Fit -0.012830 454 Fit -0.020383 455 Fit -0.023871 456 Fit -0.023154 457 Fit -0.019346 458 Fit -0.013717 459 Fit -0.020673 460 Fit -0.022425 461 Fit -0.020076 462 Fit -0.015303 463 Fit -0.010337 464 Fit -0.017505 465 Fit -0.012110 466 Fit -0.005387 467 Fit -0.005860 468 Fit -0.006265 469 Fit -0.005871 470 Fit -0.010998 471 Fit -0.002715 472 Fit -0.011625 473 Fit -0.014184 474 Fit -0.010100 475 Fit 0.001828 476 Fit -0.007026 477 Fit -0.013992 478 Fit -0.016456 479 Fit -0.013724 480 Fit -0.007166 481 Fit -0.000050 482 Fit -0.002322 483 Fit -0.007502 484 Fit -0.013563 485 Fit -0.017198 486 Fit -0.016365 487 Fit -0.011869 488 Fit -0.006908 489 Fit -0.004103 490 Fit -0.001316 491 Fit -0.007088 492 Fit -0.011974 493 Fit -0.016132 494 Fit -0.016959 495 Fit -0.014075 496 Fit -0.010309 497 Fit -0.011344 498 Fit -0.008800 499 Fit -0.007972 500 Fit -0.011262 501 Fit -0.015183 502 Fit -0.014591 503 Fit -0.012630 504 Fit 0.004019 505 Fit 0.002359 506 Fit 0.003179 507 Fit 0.003534 508 Fit 0.004183 509 Fit 0.004008 510 Fit 0.000883 511 Fit 0.001299 512 Fit 0.002853 513 Fit 0.001014 514 Fit 0.000199 515 Fit 0.005105 516 Fit -0.001613 517 Fit 0.003514 518 Fit -0.002938 519 Fit 0.001556 520 Fit 0.003382 521 Fit 0.000366 522 Fit -0.002010 523 Fit 0.001130 524 Fit -0.004148 525 Fit 0.002253 526 Fit 0.003307 527 Fit 0.002835 528 Fit 0.002131 529 Fit 0.001843 530 Fit -0.000129 531 Fit 0.003165 532 Fit -0.007267 533 Fit -0.006251 534 Fit -0.008858 535 Fit -0.008347 536 Fit -0.006153 537 Fit -0.003722 538 Fit -0.004092 539 Fit -0.009917 540 Fit -0.009977 541 Fit -0.006802 542 Fit -0.004687 543 Fit -0.003953 544 Fit -0.001357 545 Fit 0.000489 546 Fit -0.001599 547 Fit -0.012661 548 Fit -0.006297 549 Fit -0.000659 550 Fit 0.000916 551 Fit -0.001120 552 Fit -0.002599 553 Fit 0.003297 554 Fit -0.008382 555 Fit -0.003243 556 Fit -0.017881 557 Fit -0.007524 558 Fit -0.011731 559 Fit -0.006060 560 Fit -0.000924 561 Fit 0.000357 562 Fit -0.001970 563 Fit -0.003696 564 Fit 0.005073 565 Fit -0.009439 566 Fit -0.009597 567 Fit -0.006726 568 Fit -0.004791 569 Fit -0.004057 570 Fit -0.001047 571 Fit 0.002020 572 Fit -0.000463 573 Fit -0.005576 574 Fit -0.008418 575 Fit -0.008017 576 Fit -0.005721 577 Fit -0.002786 578 Fit -0.002980 579 Fit -0.006589 580 Fit -0.019493 581 Fit -0.014961 582 Fit -0.010319 583 Fit -0.009003 584 Fit -0.014267 585 Fit -0.010031 586 Fit -0.002268 587 Fit -0.000073 588 Fit -0.002609 589 Fit -0.009339 590 Fit -0.009881 591 Fit 0.002204 592 Fit 0.006654 593 Fit 0.006459 594 Fit 0.003432 595 Fit -0.001820 596 Fit -0.009686 597 Fit -0.000819 598 Fit 0.009066 599 Fit 0.012011 600 Fit 0.011510 601 Fit 0.009174 602 Fit 0.005725 603 Fit 0.001495 604 Fit 0.006887 605 Fit 0.013522 606 Fit 0.015076 607 Fit 0.014235 608 Fit 0.012248 609 Fit 0.009848 610 Fit 0.007763 611 Fit 0.000166 612 Fit 0.011418 613 Fit 0.015461 614 Fit 0.016054 615 Fit 0.015066 616 Fit 0.013562 617 Fit 0.012560 618 Fit -0.007069 619 Fit 0.007321 620 Fit 0.013826 621 Fit 0.015831 622 Fit 0.015683 623 Fit 0.014851 624 Fit -0.001521 625 Fit 0.008532 626 Fit 0.013629 627 Fit 0.015188 628 Fit 0.015127 629 Fit 0.005480 630 Fit 0.002611 631 Fit 0.007770 632 Fit 0.012597 633 Fit 0.014532 634 Fit 0.011907 635 Fit -0.014341 636 Fit -0.014052 637 Fit -0.014558 638 Fit -0.015632 639 Fit -0.001739 640 Fit -0.003654 641 Fit -0.004186 642 Fit -0.004647 643 Fit -0.005436 644 Fit -0.006421 645 Fit -0.006911 646 Fit 0.005975 647 Fit 0.003391 648 Fit 0.002387 649 Fit 0.001830 650 Fit 0.001198 651 Fit 0.000281 652 Fit -0.000909 653 Fit -0.002144 654 Fit -0.002865 655 Fit 0.011269 656 Fit 0.008044 657 Fit 0.006659 658 Fit 0.006014 659 Fit 0.005547 660 Fit 0.004952 661 Fit 0.004077 662 Fit 0.002883 663 Fit 0.001431 664 Fit -0.000082 665 Fit -0.001200 666 Fit 0.012351 667 Fit 0.009631 668 Fit 0.008474 669 Fit 0.007994 670 Fit 0.007707 671 Fit 0.007328 672 Fit 0.006691 673 Fit 0.005712 674 Fit 0.004380 675 Fit 0.002758 676 Fit 0.001017 677 Fit -0.000405 678 Fit 0.008820 679 Fit 0.008288 680 Fit 0.008225 681 Fit 0.008222 682 Fit 0.008040 683 Fit 0.007534 684 Fit 0.006627 685 Fit 0.005309 686 Fit 0.003635 687 Fit 0.001773 688 Fit 0.000148 689 Fit 0.006899 690 Fit 0.007314 691 Fit 0.007604 692 Fit 0.007533 693 Fit 0.006980 694 Fit 0.005901 695 Fit 0.004343 696 Fit 0.002474 697 Fit 0.000716 698 Fit 0.005494 699 Fit 0.006122 700 Fit 0.006305 701 Fit 0.005835 702 Fit 0.004691 703 Fit 0.003035 704 Fit 0.001323 705 Fit 0.004058 706 Fit 0.004527 707 Fit 0.004398 708 Fit 0.003380 709 Fit 0.001909 710 Fit 0.003053 711 Fit 0.002451 712 Fit 0.011305 713 Fit 0.013421 714 Fit 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