Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-2557775.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 2557777. Copyright (c) 1988-2021, 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 C.02, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.02 7-Dec-2021 27-Aug-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 1.342 0.509 -0.44 H 0.245 0.592 -0.43 H 1.791 1.498 -0.617 H 1.701 0.157 0.537 O 1.69 -0.387 -1.448 P 3.282 -0.709 -1.696 N 3.363 -1.506 -2.829 O 4.46 0.346 -2.324 O 3.559 -1.683 -0.403 C 3.08 -2.99 -0.44 H 1.997 -3.015 -0.53 H 3.504 -3.543 -1.269 H 3.359 -3.472 0.494 C 2.571 -2.282 -3.429 N 2.872 -2.815 -4.643 N 1.13 -2.314 -3.304 C 4.201 -2.879 -5.122 C 1.686 -2.836 -5.415 C 0.268 -1.623 -2.339 C 0.642 -3.145 -4.318 H 4.251 -3.426 -6.103 H 4.831 -3.36 -4.361 H 4.567 -1.852 -5.251 H 1.525 -1.805 -5.754 H 1.672 -3.535 -6.292 H -0.781 -1.683 -2.655 H 0.59 -0.57 -2.246 H 0.383 -2.091 -1.353 H 0.789 -4.168 -3.975 H -0.402 -2.973 -4.602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1005 estimate D2E/DX2 ! ! R3 R(1,4) 1.0988 estimate D2E/DX2 ! ! R4 R(1,5) 1.3928 estimate D2E/DX2 ! ! R5 R(5,6) 1.6431 estimate D2E/DX2 ! ! R6 R(6,7) 1.3876 estimate D2E/DX2 ! ! R7 R(6,8) 1.7015 estimate D2E/DX2 ! ! R8 R(6,9) 1.6423 estimate D2E/DX2 ! ! R9 R(7,14) 1.2607 estimate D2E/DX2 ! ! R10 R(9,10) 1.3925 estimate D2E/DX2 ! ! R11 R(10,11) 1.087 estimate D2E/DX2 ! ! R12 R(10,12) 1.083 estimate D2E/DX2 ! ! R13 R(10,13) 1.0874 estimate D2E/DX2 ! ! R14 R(14,15) 1.3596 estimate D2E/DX2 ! ! R15 R(14,16) 1.4468 estimate D2E/DX2 ! ! R16 R(15,17) 1.4141 estimate D2E/DX2 ! ! R17 R(15,18) 1.4153 estimate D2E/DX2 ! ! R18 R(16,19) 1.4669 estimate D2E/DX2 ! ! R19 R(16,20) 1.3989 estimate D2E/DX2 ! ! R20 R(17,21) 1.1243 estimate D2E/DX2 ! ! R21 R(17,22) 1.0988 estimate D2E/DX2 ! ! R22 R(17,23) 1.0979 estimate D2E/DX2 ! ! R23 R(18,20) 1.5456 estimate D2E/DX2 ! ! R24 R(18,24) 1.0972 estimate D2E/DX2 ! ! R25 R(18,25) 1.1216 estimate D2E/DX2 ! ! R26 R(19,26) 1.0972 estimate D2E/DX2 ! ! R27 R(19,27) 1.1051 estimate D2E/DX2 ! ! R28 R(19,28) 1.0975 estimate D2E/DX2 ! ! R29 R(20,29) 1.0889 estimate D2E/DX2 ! ! R30 R(20,30) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9066 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9907 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.7123 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.3142 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0872 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.8413 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.5151 estimate D2E/DX2 ! ! A8 A(5,6,7) 106.9996 estimate D2E/DX2 ! ! A9 A(5,6,8) 127.2297 estimate D2E/DX2 ! ! A10 A(5,6,9) 99.2541 estimate D2E/DX2 ! ! A11 A(7,6,8) 90.8225 estimate D2E/DX2 ! ! A12 A(7,6,9) 106.999 estimate D2E/DX2 ! ! A13 A(8,6,9) 122.788 estimate D2E/DX2 ! ! A14 A(6,7,14) 134.8662 estimate D2E/DX2 ! ! A15 A(6,9,10) 118.5358 estimate D2E/DX2 ! ! A16 A(9,10,11) 111.4999 estimate D2E/DX2 ! ! A17 A(9,10,12) 111.4041 estimate D2E/DX2 ! ! A18 A(9,10,13) 107.7552 estimate D2E/DX2 ! ! A19 A(11,10,12) 108.3575 estimate D2E/DX2 ! ! A20 A(11,10,13) 108.4536 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.3108 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8147 estimate D2E/DX2 ! ! A23 A(7,14,16) 126.741 estimate D2E/DX2 ! ! A24 A(15,14,16) 106.7972 estimate D2E/DX2 ! ! A25 A(14,15,17) 121.8876 estimate D2E/DX2 ! ! A26 A(14,15,18) 107.9 estimate D2E/DX2 ! ! A27 A(17,15,18) 127.0212 estimate D2E/DX2 ! ! A28 A(14,16,19) 129.177 estimate D2E/DX2 ! ! A29 A(14,16,20) 107.3356 estimate D2E/DX2 ! ! A30 A(19,16,20) 123.483 estimate D2E/DX2 ! ! A31 A(15,17,21) 111.061 estimate D2E/DX2 ! ! A32 A(15,17,22) 108.9082 estimate D2E/DX2 ! ! A33 A(15,17,23) 108.1054 estimate D2E/DX2 ! ! A34 A(21,17,22) 111.458 estimate D2E/DX2 ! ! A35 A(21,17,23) 109.7408 estimate D2E/DX2 ! ! A36 A(22,17,23) 107.4412 estimate D2E/DX2 ! ! A37 A(15,18,20) 100.4776 estimate D2E/DX2 ! ! A38 A(15,18,24) 106.1147 estimate D2E/DX2 ! ! A39 A(15,18,25) 116.5024 estimate D2E/DX2 ! ! A40 A(20,18,24) 107.9415 estimate D2E/DX2 ! ! A41 A(20,18,25) 114.9584 estimate D2E/DX2 ! ! A42 A(24,18,25) 110.0116 estimate D2E/DX2 ! ! A43 A(16,19,26) 110.2793 estimate D2E/DX2 ! ! A44 A(16,19,27) 109.4516 estimate D2E/DX2 ! ! A45 A(16,19,28) 109.1827 estimate D2E/DX2 ! ! A46 A(26,19,27) 110.7894 estimate D2E/DX2 ! ! A47 A(26,19,28) 109.6099 estimate D2E/DX2 ! ! A48 A(27,19,28) 107.4698 estimate D2E/DX2 ! ! A49 A(16,20,18) 99.2115 estimate D2E/DX2 ! ! A50 A(16,20,29) 106.4189 estimate D2E/DX2 ! ! A51 A(16,20,30) 115.2826 estimate D2E/DX2 ! ! A52 A(18,20,29) 108.675 estimate D2E/DX2 ! ! A53 A(18,20,30) 115.3609 estimate D2E/DX2 ! ! A54 A(29,20,30) 110.9649 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 179.984 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 59.5703 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -59.6455 estimate D2E/DX2 ! ! D4 D(1,5,6,7) -173.8194 estimate D2E/DX2 ! ! D5 D(1,5,6,8) -69.2733 estimate D2E/DX2 ! ! D6 D(1,5,6,9) 75.1076 estimate D2E/DX2 ! ! D7 D(5,6,7,14) -23.3082 estimate D2E/DX2 ! ! D8 D(8,6,7,14) -152.8847 estimate D2E/DX2 ! ! D9 D(9,6,7,14) 82.3149 estimate D2E/DX2 ! ! D10 D(5,6,9,10) 75.1541 estimate D2E/DX2 ! ! D11 D(7,6,9,10) -35.9193 estimate D2E/DX2 ! ! D12 D(8,6,9,10) -138.3221 estimate D2E/DX2 ! ! D13 D(6,7,14,15) 171.2576 estimate D2E/DX2 ! ! D14 D(6,7,14,16) 18.6977 estimate D2E/DX2 ! ! D15 D(6,9,10,11) -61.1294 estimate D2E/DX2 ! ! D16 D(6,9,10,12) 60.0673 estimate D2E/DX2 ! ! D17 D(6,9,10,13) 179.9659 estimate D2E/DX2 ! ! D18 D(7,14,15,17) 19.5764 estimate D2E/DX2 ! ! D19 D(7,14,15,18) -141.5343 estimate D2E/DX2 ! ! D20 D(16,14,15,17) 176.8871 estimate D2E/DX2 ! ! D21 D(16,14,15,18) 15.7763 estimate D2E/DX2 ! ! D22 D(7,14,16,19) -9.9998 estimate D2E/DX2 ! ! D23 D(7,14,16,20) 169.248 estimate D2E/DX2 ! ! D24 D(15,14,16,19) -165.8554 estimate D2E/DX2 ! ! D25 D(15,14,16,20) 13.3923 estimate D2E/DX2 ! ! D26 D(14,15,17,21) 175.4275 estimate D2E/DX2 ! ! D27 D(14,15,17,22) 52.3158 estimate D2E/DX2 ! ! D28 D(14,15,17,23) -64.128 estimate D2E/DX2 ! ! D29 D(18,15,17,21) -27.2692 estimate D2E/DX2 ! ! D30 D(18,15,17,22) -150.3808 estimate D2E/DX2 ! ! D31 D(18,15,17,23) 93.1754 estimate D2E/DX2 ! ! D32 D(14,15,18,20) -35.6022 estimate D2E/DX2 ! ! D33 D(14,15,18,24) 76.7013 estimate D2E/DX2 ! ! D34 D(14,15,18,25) -160.4724 estimate D2E/DX2 ! ! D35 D(17,15,18,20) 164.5361 estimate D2E/DX2 ! ! D36 D(17,15,18,24) -83.1605 estimate D2E/DX2 ! ! D37 D(17,15,18,25) 39.6659 estimate D2E/DX2 ! ! D38 D(14,16,19,26) 167.3985 estimate D2E/DX2 ! ! D39 D(14,16,19,27) 45.2721 estimate D2E/DX2 ! ! D40 D(14,16,19,28) -72.1123 estimate D2E/DX2 ! ! D41 D(20,16,19,26) -11.7405 estimate D2E/DX2 ! ! D42 D(20,16,19,27) -133.8669 estimate D2E/DX2 ! ! D43 D(20,16,19,28) 108.7487 estimate D2E/DX2 ! ! D44 D(14,16,20,18) -33.4467 estimate D2E/DX2 ! ! D45 D(14,16,20,29) 79.2567 estimate D2E/DX2 ! ! D46 D(14,16,20,30) -157.2593 estimate D2E/DX2 ! ! D47 D(19,16,20,18) 145.8541 estimate D2E/DX2 ! ! D48 D(19,16,20,29) -101.4425 estimate D2E/DX2 ! ! D49 D(19,16,20,30) 22.0415 estimate D2E/DX2 ! ! D50 D(15,18,20,16) 41.6175 estimate D2E/DX2 ! ! D51 D(15,18,20,29) -69.3033 estimate D2E/DX2 ! ! D52 D(15,18,20,30) 165.3748 estimate D2E/DX2 ! ! D53 D(24,18,20,16) -69.2726 estimate D2E/DX2 ! ! D54 D(24,18,20,29) 179.8066 estimate D2E/DX2 ! ! D55 D(24,18,20,30) 54.4847 estimate D2E/DX2 ! ! D56 D(25,18,20,16) 167.5349 estimate D2E/DX2 ! ! D57 D(25,18,20,29) 56.6141 estimate D2E/DX2 ! ! D58 D(25,18,20,30) -68.7078 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= 152 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342000 0.509000 -0.440000 2 1 0 0.245000 0.592000 -0.430000 3 1 0 1.791000 1.498000 -0.617000 4 1 0 1.701000 0.157000 0.537000 5 8 0 1.690000 -0.387000 -1.448000 6 15 0 3.282000 -0.709000 -1.696000 7 7 0 3.363000 -1.506000 -2.829000 8 8 0 4.460000 0.346000 -2.324000 9 8 0 3.559000 -1.683000 -0.403000 10 6 0 3.080000 -2.990000 -0.440000 11 1 0 1.997000 -3.015000 -0.530000 12 1 0 3.504000 -3.543000 -1.269000 13 1 0 3.359000 -3.472000 0.494000 14 6 0 2.571000 -2.282000 -3.429000 15 7 0 2.872000 -2.815000 -4.643000 16 7 0 1.130000 -2.314000 -3.304000 17 6 0 4.201000 -2.879000 -5.122000 18 6 0 1.686000 -2.836000 -5.415000 19 6 0 0.268000 -1.623000 -2.339000 20 6 0 0.642000 -3.145000 -4.318000 21 1 0 4.251000 -3.426000 -6.103000 22 1 0 4.831000 -3.360000 -4.361000 23 1 0 4.567000 -1.852000 -5.251000 24 1 0 1.525000 -1.805000 -5.754000 25 1 0 1.672000 -3.535000 -6.292000 26 1 0 -0.781000 -1.683000 -2.655000 27 1 0 0.590000 -0.570000 -2.246000 28 1 0 0.383000 -2.091000 -1.353000 29 1 0 0.789000 -4.168000 -3.975000 30 1 0 -0.402000 -2.973000 -4.602000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100181 0.000000 3 H 1.100478 1.801644 0.000000 4 H 1.098778 1.801180 1.771467 0.000000 5 O 1.392833 2.020591 2.062520 2.058223 0.000000 6 P 2.612405 3.538181 2.873703 2.869809 1.643062 7 N 3.721826 4.458557 4.048227 4.105821 2.440953 8 O 3.646635 4.627524 3.371129 3.979086 2.996259 9 O 3.117903 4.019820 3.645597 2.778734 2.502959 10 C 3.906872 4.568156 4.672793 3.572083 3.118296 11 H 3.585485 4.011228 4.518537 3.359716 2.800599 12 H 4.666925 5.331344 5.363875 4.494713 3.644581 13 H 4.559496 5.202583 5.328588 3.990044 4.009258 14 C 4.270157 4.760688 4.775368 4.736536 2.879505 15 N 5.572709 6.021474 5.998267 6.085756 4.183340 16 N 4.027005 4.181858 4.710439 4.602734 2.733435 17 C 6.447755 7.050719 6.727648 6.891413 5.100339 18 C 6.004830 6.219155 6.466482 6.662175 4.662050 19 C 3.050426 2.924215 3.876268 3.673318 2.084145 20 C 5.374067 5.407340 6.047731 5.966214 4.116038 21 H 7.484389 8.023421 7.771330 7.964295 6.120724 22 H 6.520470 7.218203 6.845385 6.793864 5.214420 23 H 6.254652 6.920611 6.356306 6.763947 4.988603 24 H 5.798852 5.977373 6.113046 6.592200 4.536473 25 H 7.121007 7.309685 7.586229 7.763179 5.777072 26 H 3.770705 3.343490 4.570272 4.442385 3.040116 27 H 2.234140 2.183375 2.893556 3.083495 1.371238 28 H 2.917747 2.840680 3.924931 3.219119 2.149626 29 H 5.888664 5.959913 6.662111 6.316289 4.636107 30 H 5.699834 5.525705 6.378034 6.374075 4.583839 6 7 8 9 10 6 P 0.000000 7 N 1.387609 0.000000 8 O 1.701497 2.210959 0.000000 9 O 1.642332 2.440332 2.935793 0.000000 10 C 2.611762 2.826600 4.072193 1.392501 0.000000 11 H 2.885900 3.070576 4.536643 2.056744 1.087021 12 H 2.874573 2.569601 4.141411 2.052457 1.082971 13 H 3.526499 3.861023 4.871391 2.011251 1.087438 14 C 2.446046 1.260730 3.419902 3.239077 3.113594 15 N 3.645291 2.290231 4.229826 4.441958 4.211781 16 N 3.129344 2.421730 4.373202 3.835884 3.530152 17 C 4.158237 2.800932 4.277442 4.910350 4.815609 18 C 4.571904 3.356877 5.232063 5.473361 5.168905 19 C 3.214505 3.135732 4.631420 3.818688 3.658174 20 C 4.447312 3.508174 5.544388 5.096426 4.583312 21 H 5.267134 3.897951 5.343455 6.000576 5.799216 22 H 4.065640 2.817688 4.245167 4.482865 4.310121 23 H 3.949139 2.726796 3.661964 4.954566 5.162551 24 H 4.555835 3.467459 5.000593 5.725840 5.662230 25 H 5.630417 4.355306 6.211290 6.455307 6.043624 26 H 4.286762 4.151426 5.629785 4.889489 4.639159 27 H 2.751124 2.984211 3.977693 3.667476 3.913839 28 H 3.229826 3.376566 4.848065 3.340051 2.985897 29 H 4.834622 3.876214 6.047995 5.158227 4.374082 30 H 5.209836 4.412578 6.312217 5.914831 5.426496 11 12 13 14 15 11 H 0.000000 12 H 1.759532 0.000000 13 H 1.764219 1.770377 0.000000 14 C 3.044826 2.669496 4.174563 0.000000 15 N 4.209797 3.509029 5.201691 1.359590 0.000000 16 N 2.989677 3.359694 4.553483 1.446765 2.253550 17 C 5.095348 3.971437 5.709647 2.424780 1.414135 18 C 4.898162 4.581953 6.174116 2.243733 1.415281 19 C 2.863492 3.911904 4.582463 2.631766 3.675608 20 C 4.025155 4.200696 5.535735 2.292625 2.277592 21 H 6.025593 4.892776 6.657191 3.358781 2.099181 22 H 4.777776 3.369701 5.074481 2.671761 2.052859 23 H 5.499574 4.454860 6.090048 2.736531 2.042072 24 H 5.383034 5.201184 6.721603 2.593698 2.017134 25 H 5.794538 5.346664 6.992834 3.251919 2.162776 26 H 3.742610 4.872558 5.500575 3.491959 4.310218 27 H 3.301868 4.276056 4.857630 2.873116 3.999145 28 H 2.033741 3.443254 3.764990 3.022185 4.188484 29 H 3.828407 3.883849 5.202045 2.651535 2.572105 30 H 4.726325 5.166297 6.353215 3.269884 3.278067 16 17 18 19 20 16 N 0.000000 17 C 3.613224 0.000000 18 C 2.244536 2.532375 0.000000 19 C 1.466884 4.979068 3.597759 0.000000 20 C 1.398893 3.658368 1.545583 2.524441 0.000000 21 H 4.337233 1.124309 2.720417 5.769124 4.036096 22 H 3.988579 1.098809 3.358053 5.284565 4.194734 23 H 3.977087 1.097873 3.048822 5.197460 4.236504 24 H 2.533299 2.951928 1.097180 3.643542 2.153459 25 H 3.273034 2.862704 1.121573 4.610116 2.260459 26 H 2.114541 5.686548 3.877254 1.097204 2.632098 27 H 2.110095 5.161606 4.047040 1.105053 3.305528 28 H 2.100985 5.422493 4.330436 1.097472 3.157407 29 H 2.000959 3.823464 2.156950 3.070010 1.088938 30 H 2.113317 4.633233 2.244879 2.718928 1.095525 21 22 23 24 25 21 H 0.000000 22 H 1.837204 0.000000 23 H 1.817481 1.770836 0.000000 24 H 3.190692 3.910001 3.083664 0.000000 25 H 2.588212 3.706571 3.506736 1.817678 0.000000 26 H 6.344114 6.100599 5.947174 3.864754 4.761815 27 H 6.036233 5.499401 5.146851 3.834777 5.131478 28 H 6.269462 5.517529 5.723406 4.555739 5.304751 29 H 4.130907 4.140003 4.611433 3.048000 2.559075 30 H 4.910053 5.252822 5.135056 2.530742 2.733756 26 27 28 29 30 26 H 0.000000 27 H 1.812648 0.000000 28 H 1.793478 1.775877 0.000000 29 H 3.222193 3.996829 3.369518 0.000000 30 H 2.366126 3.508448 3.456899 1.799899 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.867730 1.298367 -0.866428 2 1 0 2.827524 2.385875 -1.028002 3 1 0 3.258549 0.800037 -1.766417 4 1 0 3.553933 1.066478 -0.040191 5 8 0 1.576504 0.865298 -0.574590 6 15 0 1.332124 -0.733412 -0.284664 7 7 0 -0.037711 -0.919097 -0.164108 8 8 0 1.431249 -2.009798 -1.405424 9 8 0 1.964347 -0.827132 1.228203 10 6 0 1.225524 -0.313469 2.290911 11 1 0 1.045757 0.752072 2.172926 12 1 0 0.268936 -0.812399 2.384899 13 1 0 1.801902 -0.466695 3.200214 14 6 0 -1.013218 -0.177103 0.131304 15 7 0 -2.299293 -0.599137 0.003303 16 7 0 -1.042309 1.268955 0.096637 17 6 0 -2.631476 -1.971865 -0.067765 18 6 0 -3.069226 0.489589 -0.470936 19 6 0 0.064738 2.213972 -0.085400 20 6 0 -2.374940 1.663020 0.256974 21 1 0 -3.746155 -2.117296 -0.088064 22 1 0 -2.173477 -2.493602 0.783943 23 1 0 -2.187073 -2.383474 -0.983413 24 1 0 -2.846282 0.576722 -1.541686 25 1 0 -4.177831 0.424664 -0.313758 26 1 0 -0.323484 3.220737 -0.284309 27 1 0 0.708748 1.870896 -0.915275 28 1 0 0.679140 2.229121 0.823845 29 1 0 -2.591540 1.589989 1.321651 30 1 0 -2.616902 2.660995 -0.124702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9490872 0.5352051 0.4462227 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1220.2020070514 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.71D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1002.80836842 A.U. after 18 cycles NFock= 18 Conv=0.25D-08 -V/T= 2.0004 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -80.05849 -20.59994 -20.57943 -20.46919 -15.59811 Alpha occ. eigenvalues -- -15.59208 -15.50155 -11.38869 -11.29997 -11.28684 Alpha occ. eigenvalues -- -11.28447 -11.27699 -11.26793 -11.23960 -7.59111 Alpha occ. eigenvalues -- -5.49168 -5.48755 -5.48476 -1.44876 -1.38562 Alpha occ. eigenvalues -- -1.36739 -1.25968 -1.22697 -1.15256 -1.03758 Alpha occ. eigenvalues -- -0.99445 -0.96156 -0.95578 -0.93545 -0.86748 Alpha occ. eigenvalues -- -0.83998 -0.77688 -0.74305 -0.72288 -0.70864 Alpha occ. eigenvalues -- -0.68593 -0.67946 -0.65523 -0.64370 -0.63344 Alpha occ. eigenvalues -- -0.62861 -0.61916 -0.59759 -0.58250 -0.57824 Alpha occ. eigenvalues -- -0.56218 -0.54639 -0.54088 -0.52523 -0.50853 Alpha occ. eigenvalues -- -0.49158 -0.47678 -0.47018 -0.43807 -0.42502 Alpha occ. eigenvalues -- -0.39310 -0.36293 -0.34749 -0.34093 Alpha virt. eigenvalues -- 0.14485 0.17760 0.21529 0.23501 0.24667 Alpha virt. eigenvalues -- 0.25839 0.26576 0.27243 0.27916 0.28640 Alpha virt. eigenvalues -- 0.29273 0.29723 0.30849 0.31380 0.32006 Alpha virt. eigenvalues -- 0.32129 0.32690 0.34062 0.34508 0.35145 Alpha virt. eigenvalues -- 0.37013 0.39110 0.39550 0.40722 0.42178 Alpha virt. eigenvalues -- 0.43577 0.45052 0.47461 0.48689 0.51146 Alpha virt. eigenvalues -- 0.54751 0.56924 0.59910 0.65630 0.67896 Alpha virt. eigenvalues -- 0.68764 0.69731 0.71190 0.73843 0.74473 Alpha virt. eigenvalues -- 0.76422 0.76946 0.78012 0.79915 0.81969 Alpha virt. eigenvalues -- 0.82233 0.82847 0.83568 0.86978 0.87912 Alpha virt. eigenvalues -- 0.91680 0.92741 0.94586 0.96588 1.00207 Alpha virt. eigenvalues -- 1.01748 1.02972 1.04868 1.05251 1.05805 Alpha virt. eigenvalues -- 1.06444 1.09170 1.09291 1.11361 1.11617 Alpha virt. eigenvalues -- 1.12370 1.13452 1.14661 1.14758 1.15564 Alpha virt. eigenvalues -- 1.15750 1.16777 1.17999 1.19205 1.19392 Alpha virt. eigenvalues -- 1.20605 1.22097 1.22265 1.23104 1.25708 Alpha virt. eigenvalues -- 1.27867 1.29119 1.30241 1.32736 1.33652 Alpha virt. eigenvalues -- 1.34987 1.36708 1.38384 1.40762 1.42740 Alpha virt. eigenvalues -- 1.45220 1.48453 1.50070 1.51103 1.51944 Alpha virt. eigenvalues -- 1.57778 1.59857 1.60048 1.62089 1.64388 Alpha virt. eigenvalues -- 1.67020 1.69601 1.71798 1.74102 1.76604 Alpha virt. eigenvalues -- 1.78138 1.82052 1.85379 1.86493 1.87736 Alpha virt. eigenvalues -- 1.92458 1.93657 1.98178 2.01183 2.04612 Alpha virt. eigenvalues -- 2.06066 2.11694 2.13832 2.16325 2.17738 Alpha virt. eigenvalues -- 2.20457 2.20635 2.22666 2.23950 2.25411 Alpha virt. eigenvalues -- 2.27425 2.29937 2.30800 2.32812 2.36397 Alpha virt. eigenvalues -- 2.37894 2.38622 2.40957 2.42079 2.42872 Alpha virt. eigenvalues -- 2.43672 2.46201 2.46961 2.47693 2.48235 Alpha virt. eigenvalues -- 2.49486 2.50645 2.51895 2.55589 2.56380 Alpha virt. eigenvalues -- 2.58623 2.63956 2.65413 2.66298 2.68545 Alpha virt. eigenvalues -- 2.70667 2.73822 2.74194 2.75178 2.77391 Alpha virt. eigenvalues -- 2.78888 2.82608 2.83789 2.87426 2.90622 Alpha virt. eigenvalues -- 2.96160 3.00162 3.00620 3.05937 3.07387 Alpha virt. eigenvalues -- 3.11201 3.14459 3.18059 3.19371 3.21473 Alpha virt. eigenvalues -- 3.34574 3.59805 3.66086 3.99129 4.27694 Alpha virt. eigenvalues -- 4.38428 4.46026 4.50114 4.57042 4.63019 Alpha virt. eigenvalues -- 4.67218 4.70438 4.72671 4.74411 4.83907 Alpha virt. eigenvalues -- 4.95131 5.04306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892964 0.392770 0.397667 0.397210 0.155267 -0.029166 2 H 0.392770 0.522086 -0.028470 -0.028957 -0.043173 0.001869 3 H 0.397667 -0.028470 0.502905 -0.035232 -0.033410 -0.002280 4 H 0.397210 -0.028957 -0.035232 0.518934 -0.034926 -0.009035 5 O 0.155267 -0.043173 -0.033410 -0.034926 9.013972 0.198721 6 P -0.029166 0.001869 -0.002280 -0.009035 0.198721 12.245958 7 N 0.001371 -0.000067 -0.000071 -0.000060 -0.043845 0.508598 8 O -0.001412 -0.000018 0.001129 -0.000099 -0.011043 0.459262 9 O -0.000919 -0.000056 -0.000191 0.005318 -0.040427 0.257812 10 C -0.000049 -0.000005 0.000008 -0.000122 0.002131 -0.018596 11 H 0.000245 0.000032 0.000005 -0.000233 0.002452 -0.007870 12 H -0.000020 0.000000 -0.000001 0.000029 -0.000092 -0.009327 13 H -0.000004 -0.000001 0.000000 0.000009 -0.000071 0.001162 14 C 0.000077 -0.000025 0.000013 -0.000015 0.003372 -0.030438 15 N 0.000004 -0.000000 -0.000000 -0.000000 -0.000271 -0.000567 16 N -0.000092 -0.000061 0.000000 0.000003 0.016878 -0.006681 17 C -0.000000 0.000000 0.000000 -0.000000 0.000005 -0.000900 18 C -0.000000 -0.000000 0.000000 0.000000 0.000019 0.000333 19 C 0.005211 0.007601 -0.000347 -0.001431 -0.282916 -0.007362 20 C 0.000001 0.000001 0.000000 -0.000000 -0.000129 -0.000579 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000012 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000223 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000543 24 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000153 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 26 H -0.000148 -0.000581 0.000032 0.000016 0.007765 0.000357 27 H -0.001007 0.004620 -0.002509 0.000475 -0.132700 -0.008589 28 H -0.000246 -0.000291 -0.000002 0.000290 -0.010870 -0.000521 29 H 0.000000 -0.000000 0.000000 0.000000 0.000011 0.000097 30 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000020 7 8 9 10 11 12 1 C 0.001371 -0.001412 -0.000919 -0.000049 0.000245 -0.000020 2 H -0.000067 -0.000018 -0.000056 -0.000005 0.000032 0.000000 3 H -0.000071 0.001129 -0.000191 0.000008 0.000005 -0.000001 4 H -0.000060 -0.000099 0.005318 -0.000122 -0.000233 0.000029 5 O -0.043845 -0.011043 -0.040427 0.002131 0.002452 -0.000092 6 P 0.508598 0.459262 0.257812 -0.018596 -0.007870 -0.009327 7 N 6.876945 -0.140460 -0.045762 0.001109 -0.000514 0.002486 8 O -0.140460 8.434257 -0.011383 -0.000235 -0.000037 -0.000054 9 O -0.045762 -0.011383 8.478863 0.191418 -0.041244 -0.038409 10 C 0.001109 -0.000235 0.191418 4.836077 0.390585 0.396209 11 H -0.000514 -0.000037 -0.041244 0.390585 0.581499 -0.044134 12 H 0.002486 -0.000054 -0.038409 0.396209 -0.044134 0.555588 13 H 0.000381 -0.000009 -0.033925 0.403353 -0.031956 -0.029726 14 C 0.551478 0.000756 -0.002671 0.000134 -0.001626 0.001624 15 N -0.113263 0.000243 -0.000041 -0.000346 -0.000046 -0.000190 16 N -0.091970 -0.000068 0.000403 0.000707 0.001217 -0.000840 17 C -0.002102 -0.000273 0.000004 -0.000003 0.000000 0.000033 18 C -0.000451 0.000010 -0.000002 0.000004 0.000002 -0.000001 19 C 0.006610 -0.000069 -0.000470 -0.001541 -0.002074 0.000073 20 C 0.003524 -0.000002 0.000002 0.000004 0.000039 -0.000004 21 H 0.000277 -0.000001 -0.000000 0.000001 0.000000 -0.000001 22 H 0.000220 -0.000000 -0.000024 0.000034 -0.000001 0.000205 23 H 0.003735 0.000241 0.000005 -0.000006 -0.000000 0.000006 24 H 0.001356 -0.000007 0.000000 -0.000002 -0.000000 0.000001 25 H -0.000164 0.000000 -0.000000 0.000000 -0.000000 0.000001 26 H -0.000093 -0.000000 -0.000001 0.000031 0.000080 -0.000002 27 H 0.004096 -0.000355 -0.000044 0.000161 0.000247 -0.000022 28 H 0.000097 0.000001 0.000370 -0.002281 -0.003457 0.000371 29 H -0.000310 0.000000 -0.000001 -0.000029 -0.000045 0.000117 30 H 0.000019 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000004 0.000077 0.000004 -0.000092 -0.000000 -0.000000 2 H -0.000001 -0.000025 -0.000000 -0.000061 0.000000 -0.000000 3 H 0.000000 0.000013 -0.000000 0.000000 0.000000 0.000000 4 H 0.000009 -0.000015 -0.000000 0.000003 -0.000000 0.000000 5 O -0.000071 0.003372 -0.000271 0.016878 0.000005 0.000019 6 P 0.001162 -0.030438 -0.000567 -0.006681 -0.000900 0.000333 7 N 0.000381 0.551478 -0.113263 -0.091970 -0.002102 -0.000451 8 O -0.000009 0.000756 0.000243 -0.000068 -0.000273 0.000010 9 O -0.033925 -0.002671 -0.000041 0.000403 0.000004 -0.000002 10 C 0.403353 0.000134 -0.000346 0.000707 -0.000003 0.000004 11 H -0.031956 -0.001626 -0.000046 0.001217 0.000000 0.000002 12 H -0.029726 0.001624 -0.000190 -0.000840 0.000033 -0.000001 13 H 0.497499 0.000175 -0.000000 0.000039 0.000000 0.000000 14 C 0.000175 4.119791 0.325667 0.361946 -0.037241 -0.075769 15 N -0.000000 0.325667 7.410336 -0.124820 0.197543 0.234092 16 N 0.000039 0.361946 -0.124820 7.477140 0.003047 -0.066591 17 C 0.000000 -0.037241 0.197543 0.003047 4.952802 -0.031740 18 C 0.000000 -0.075769 0.234092 -0.066591 -0.031740 4.960711 19 C 0.000024 -0.023485 0.002956 0.177504 -0.000038 0.004660 20 C -0.000002 -0.066936 -0.047451 0.212554 0.003936 0.373680 21 H -0.000000 0.003154 -0.037298 -0.000045 0.394650 -0.004322 22 H -0.000000 -0.005566 -0.041791 0.000213 0.404974 0.003099 23 H -0.000000 -0.000312 -0.060419 -0.000113 0.403204 0.001322 24 H -0.000000 0.007647 -0.085165 -0.000476 0.000947 0.403281 25 H -0.000000 0.002435 -0.035642 0.005354 -0.001844 0.398073 26 H -0.000000 0.002525 -0.000051 -0.029894 0.000002 0.000267 27 H -0.000003 -0.002111 0.000092 -0.041681 -0.000001 -0.000245 28 H 0.000025 -0.002760 -0.000107 -0.062213 -0.000001 -0.000208 29 H -0.000002 -0.001351 0.001066 -0.077006 -0.000344 -0.048913 30 H 0.000000 0.005300 0.003051 -0.037881 -0.000039 -0.027938 19 20 21 22 23 24 1 C 0.005211 0.000001 -0.000000 -0.000000 0.000000 -0.000000 2 H 0.007601 0.000001 0.000000 0.000000 -0.000000 -0.000000 3 H -0.000347 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 H -0.001431 -0.000000 0.000000 0.000000 -0.000000 -0.000000 5 O -0.282916 -0.000129 0.000000 0.000000 -0.000001 0.000004 6 P -0.007362 -0.000579 -0.000012 -0.000223 0.000543 0.000153 7 N 0.006610 0.003524 0.000277 0.000220 0.003735 0.001356 8 O -0.000069 -0.000002 -0.000001 -0.000000 0.000241 -0.000007 9 O -0.000470 0.000002 -0.000000 -0.000024 0.000005 0.000000 10 C -0.001541 0.000004 0.000001 0.000034 -0.000006 -0.000002 11 H -0.002074 0.000039 0.000000 -0.000001 -0.000000 -0.000000 12 H 0.000073 -0.000004 -0.000001 0.000205 0.000006 0.000001 13 H 0.000024 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 14 C -0.023485 -0.066936 0.003154 -0.005566 -0.000312 0.007647 15 N 0.002956 -0.047451 -0.037298 -0.041791 -0.060419 -0.085165 16 N 0.177504 0.212554 -0.000045 0.000213 -0.000113 -0.000476 17 C -0.000038 0.003936 0.394650 0.404974 0.403204 0.000947 18 C 0.004660 0.373680 -0.004322 0.003099 0.001322 0.403281 19 C 5.165723 -0.032563 0.000001 0.000001 -0.000004 -0.000435 20 C -0.032563 4.916222 0.000048 -0.000306 -0.000060 -0.040067 21 H 0.000001 0.000048 0.519837 -0.020731 -0.028600 -0.000299 22 H 0.000001 -0.000306 -0.020731 0.496540 -0.031489 -0.000290 23 H -0.000004 -0.000060 -0.028600 -0.031489 0.500358 0.002401 24 H -0.000435 -0.040067 -0.000299 -0.000290 0.002401 0.556099 25 H -0.000054 -0.029985 0.001645 0.000163 -0.000351 -0.029423 26 H 0.378238 -0.005168 -0.000000 0.000000 -0.000000 -0.000018 27 H 0.469946 0.002789 0.000000 0.000000 -0.000001 -0.000081 28 H 0.413104 0.001392 -0.000000 -0.000001 0.000001 0.000039 29 H 0.001849 0.408709 -0.000019 -0.000033 0.000028 0.005098 30 H -0.003436 0.407220 -0.000004 0.000000 0.000005 -0.000225 25 26 27 28 29 30 1 C 0.000000 -0.000148 -0.001007 -0.000246 0.000000 -0.000000 2 H -0.000000 -0.000581 0.004620 -0.000291 -0.000000 0.000000 3 H 0.000000 0.000032 -0.002509 -0.000002 0.000000 0.000000 4 H 0.000000 0.000016 0.000475 0.000290 0.000000 -0.000000 5 O -0.000000 0.007765 -0.132700 -0.010870 0.000011 0.000001 6 P -0.000002 0.000357 -0.008589 -0.000521 0.000097 -0.000020 7 N -0.000164 -0.000093 0.004096 0.000097 -0.000310 0.000019 8 O 0.000000 -0.000000 -0.000355 0.000001 0.000000 -0.000000 9 O -0.000000 -0.000001 -0.000044 0.000370 -0.000001 0.000000 10 C 0.000000 0.000031 0.000161 -0.002281 -0.000029 0.000000 11 H -0.000000 0.000080 0.000247 -0.003457 -0.000045 0.000000 12 H 0.000001 -0.000002 -0.000022 0.000371 0.000117 -0.000000 13 H -0.000000 -0.000000 -0.000003 0.000025 -0.000002 0.000000 14 C 0.002435 0.002525 -0.002111 -0.002760 -0.001351 0.005300 15 N -0.035642 -0.000051 0.000092 -0.000107 0.001066 0.003051 16 N 0.005354 -0.029894 -0.041681 -0.062213 -0.077006 -0.037881 17 C -0.001844 0.000002 -0.000001 -0.000001 -0.000344 -0.000039 18 C 0.398073 0.000267 -0.000245 -0.000208 -0.048913 -0.027938 19 C -0.000054 0.378238 0.469946 0.413104 0.001849 -0.003436 20 C -0.029985 -0.005168 0.002789 0.001392 0.408709 0.407220 21 H 0.001645 -0.000000 0.000000 -0.000000 -0.000019 -0.000004 22 H 0.000163 0.000000 0.000000 -0.000001 -0.000033 0.000000 23 H -0.000351 -0.000000 -0.000001 0.000001 0.000028 0.000005 24 H -0.029423 -0.000018 -0.000081 0.000039 0.005098 -0.000225 25 H 0.509841 -0.000007 -0.000001 0.000004 0.000326 -0.001428 26 H -0.000007 0.551953 -0.028817 -0.030236 -0.000013 0.001519 27 H -0.000001 -0.028817 0.482313 -0.036439 -0.000276 0.000276 28 H 0.000004 -0.030236 -0.036439 0.585172 0.001307 -0.000260 29 H 0.000326 -0.000013 -0.000276 0.001307 0.569575 -0.027169 30 H -0.001428 0.001519 0.000276 -0.000260 -0.027169 0.488015 Mulliken charges: 1 1 C -0.209724 2 H 0.172724 3 H 0.200751 4 H 0.187825 5 O -0.766725 6 P 1.457303 7 N -0.523171 8 O -0.730377 9 O -0.718627 10 C -0.198752 11 H 0.156833 12 H 0.166080 13 H 0.193031 14 C 0.864212 15 N -0.627581 16 N -0.716572 17 C -0.286623 18 C -0.123370 19 C -0.277273 20 C -0.106871 21 H 0.171718 22 H 0.195003 23 H 0.209507 24 H 0.179464 25 H 0.181059 26 H 0.152243 27 H 0.289867 28 H 0.147722 29 H 0.167330 30 H 0.192994 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351576 5 O -0.766725 6 P 1.457303 7 N -0.523171 8 O -0.730377 9 O -0.718627 10 C 0.317192 14 C 0.864212 15 N -0.627581 16 N -0.716572 17 C 0.289606 18 C 0.237152 19 C 0.312559 20 C 0.253452 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147325935 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.52D+01 NSMCal= 4005 NSMKep= 3635 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3635 NTPThr= 100 NPartT= 1 Incr= 36 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 36. PRISM was handed 2147015499 working-precision words and 3635 shell-pairs IPart= 0 NShTot= 3635 NBatch= 67 AvBLen= 54.3 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 37. Electronic moments (au): -118.00000000 -1.57729218 2.48139299 1.24441275 -1609.21847847 -814.09086915 -433.59314540 9.40397401 2.53392303 -6.54378901 1702.28130493 -292.78274395 -690.32291084 360.68648582 -101.49592891 472.99848165 -818.80445620 284.43938585 401.18200988 192.07621919 -42659.55547435 -12971.41447128 -6512.54229180 -3586.54687162 459.22758699 -724.36301067 -899.92328637 -1592.86193630 190.37557619 -11049.05983025 -5137.16562012 -2388.26576525 898.41835599 1408.79402999 738.43300114 Electronic spatial extent (au): = 2856.9025 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 118.00000000 -0.00000000 0.00000000 0.00000000 1550.61389045 740.87724519 364.71059839 0.00000000 0.00000000 0.00000000 -1713.11981572 325.28250114 717.73802072 -391.13441628 132.25090820 -486.79210812 824.81600095 -271.53091291 -384.67949266 -209.72718705 37527.50779094 10106.69243389 5112.96049969 3751.64460488 -481.36074064 846.44069715 789.11535491 1673.42180246 -251.61909253 9680.23253497 3937.34867967 1605.59495368 -959.55166598 -1357.70208369 -678.62688794 Total moments (au): -0.00000000 -1.57729218 2.48139299 1.24441275 -58.60458802 -73.21362396 -68.88254701 9.40397401 2.53392303 -6.54378901 -10.83851078 32.49975720 27.41510988 -30.44793047 30.75497930 -13.79362647 6.01154475 12.90847295 16.50251722 -17.65096785 -5132.04768341 -2864.72203740 -1399.58179211 165.09773326 -22.13315366 122.07768649 -110.80793146 80.55986616 -61.24351634 -1368.82729528 -1199.81694045 -782.67081157 -61.13330999 51.09194630 59.80611320 Traceless Quadrup. (au): 8.29566498 -6.31337096 -1.98229401 9.40397401 2.53392303 -6.54378901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0091 Y= 6.3071 Z= 3.1630 Tot= 8.1152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8252 YY= -98.4748 ZZ= -92.6494 XY= 12.6487 XZ= 3.4082 YZ= -8.8016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1580 YY= -8.4917 ZZ= -2.6663 XY= 12.6487 XZ= 3.4082 YZ= -8.8016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7144 YYY= 23.1321 ZZZ= 19.5130 XYY= -21.6717 XXY= 21.8902 XXZ= -9.8178 XZZ= 4.2788 YZZ= 9.1878 YYZ= 11.7459 XYZ= -12.5633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1932.9752 YYYY= -1078.9917 ZZZZ= -527.1496 XXXY= 62.1837 XXXZ= -8.3364 YYYX= 45.9803 YYYZ= -41.7356 ZZZX= 30.3427 ZZZY= -23.0672 XXYY= -515.5660 XXZZ= -451.9086 YYZZ= -294.7914 XXYZ= -23.0257 YYXZ= 19.2437 ZZXY= 22.5259 N-N= 1.220202007051D+03 E-N=-4.805185733770D+03 KE= 1.002397473734D+03 Entering OneElI... OneElI was handed 2147355290 working-precision words. Calculate electrostatic properties NBasis = 246 MinDer = 0 MaxDer = 0 NGrid = 30 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.52D+01 NSMCal= 4005 NSMKep= 3371 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 101130 NTPThr= 100 NPartT= 12 Incr= 84 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 84. PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs PRISM was handed 178828053 working-precision words and 3371 shell-pairs IPart= 0 NShTot= 9300 NBatch= 310 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 5 NShTot= 8430 NBatch= 281 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 8190 NBatch= 273 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 6 NShTot= 8340 NBatch= 278 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 7800 NBatch= 260 AvBLen= 30.0 IPart= 9 NShTot= 8010 NBatch= 267 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 7920 NBatch= 264 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 8160 NBatch= 272 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 8640 NBatch= 288 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 8730 NBatch= 291 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 1 NShTot= 8970 NBatch= 299 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 3 NShTot= 8640 NBatch= 288 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 1009. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.326458 0.123565 0.202893 2 Atom 0.123597 -0.267810 0.144212 3 Atom 0.077676 0.058141 -0.135817 4 Atom -0.032223 0.126733 -0.094510 5 Atom -0.658942 -0.631738 1.290680 6 Atom 0.836913 -0.498192 -0.338721 7 Atom -0.391808 0.488847 -0.097040 8 Atom 1.197007 -1.102758 -0.094248 9 Atom 0.478003 1.091365 -1.569369 10 Atom 0.057883 0.118009 -0.175892 11 Atom 0.147312 -0.282250 0.134938 12 Atom -0.206229 0.062542 0.143687 13 Atom 0.023538 0.148361 -0.171899 14 Atom 0.334482 0.129228 -0.463710 15 Atom -0.412798 -0.506034 0.918832 16 Atom -0.483465 -0.712479 1.195944 17 Atom 0.076370 -0.242409 0.166039 18 Atom 0.025408 -0.118610 0.093202 19 Atom -0.068976 -0.139836 0.208812 20 Atom -0.173453 0.073659 0.099794 21 Atom -0.237970 0.103322 0.134648 22 Atom 0.078900 0.032334 -0.111233 23 Atom 0.086618 0.065886 -0.152504 24 Atom 0.128077 0.136089 -0.264166 25 Atom -0.238496 0.115974 0.122521 26 Atom 0.073742 -0.222435 0.148693 27 Atom -0.010013 0.092160 -0.082147 28 Atom 0.007868 0.138397 -0.146265 29 Atom 0.124910 0.151489 -0.276399 30 Atom 0.115552 -0.212587 0.097034 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.194670 0.122658 0.053652 2 Atom 0.010042 0.002735 0.063359 3 Atom 0.055444 0.124538 -0.152389 4 Atom 0.044280 -0.194347 0.069277 5 Atom -0.732286 0.463378 0.408724 6 Atom -0.196561 -0.508877 0.556434 7 Atom 0.343151 0.266229 -0.051814 8 Atom -0.957264 -0.910684 -1.503285 9 Atom 0.548032 0.420424 -0.571852 10 Atom 0.113393 0.245071 -0.170414 11 Atom 0.076436 -0.000220 0.048185 12 Atom -0.187808 0.041004 0.011870 13 Atom 0.039705 -0.195043 0.048216 14 Atom -0.091564 -0.006570 0.065185 15 Atom -0.092917 -0.564053 0.178834 16 Atom 0.038154 0.226579 0.169566 17 Atom -0.112923 -0.016875 -0.008807 18 Atom 0.134300 -0.053991 0.080717 19 Atom -0.292633 -0.086771 0.116940 20 Atom 0.047291 0.000065 -0.032736 21 Atom -0.046716 -0.005621 0.000261 22 Atom 0.073948 -0.140730 0.157521 23 Atom 0.058149 0.140453 -0.136401 24 Atom -0.000917 0.076187 0.039821 25 Atom -0.021847 0.053789 0.007470 26 Atom 0.140395 -0.030745 0.071950 27 Atom 0.052938 0.141229 -0.047781 28 Atom -0.012522 -0.201467 -0.001693 29 Atom -0.001587 0.095579 0.024090 30 Atom 0.085470 -0.032500 0.140567 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6423 3.085 1.101 1.029 0.8523 -0.2788 -0.4426 7 N(14) Bbb 0.0334 -0.160 -0.057 -0.053 0.3995 -0.1992 0.8948 Bcc 0.6090 -2.925 -1.044 -0.976 0.3377 0.9395 0.0584 Baa -0.6264 3.008 1.073 1.003 0.9176 0.2545 0.3055 15 N(14) Bbb -0.5234 2.514 0.897 0.839 -0.2005 0.9596 -0.1974 Bcc 1.1498 -5.522 -1.970 -1.842 -0.3434 0.1199 0.9315 Baa -0.7289 3.501 1.249 1.168 -0.0826 0.9935 -0.0778 16 N(14) Bbb -0.5124 2.461 0.878 0.821 0.9878 0.0713 -0.1381 Bcc 1.2413 -5.962 -2.127 -1.989 0.1317 0.0883 0.9874 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 27 13:21:49 2024, MaxMem= 2147483648 cpu: 1.2 elap: 0.1 FitSet: NAtFit= 30 NAtPot= 30 NAtFrz= 0 MDM= 34 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 15 1.80 7 7 1.50 8 8 1.40 9 8 1.40 10 6 1.50 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 7 1.50 16 7 1.50 17 6 1.50 18 6 1.50 19 6 1.50 20 6 1.50 21 1 1.20 22 1 1.20 23 1 1.20 24 1 1.20 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 1 1.20 30 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 2.867730 1.298367 -0.866428 Atomic Center 2 is at 2.827524 2.385875 -1.028002 Atomic Center 3 is at 3.258549 0.800037 -1.766417 Atomic Center 4 is at 3.553933 1.066478 -0.040191 Atomic Center 5 is at 1.576504 0.865298 -0.574590 Atomic Center 6 is at 1.332124 -0.733412 -0.284664 Atomic Center 7 is at -0.037711 -0.919097 -0.164108 Atomic Center 8 is at 1.431249 -2.009798 -1.405424 Atomic Center 9 is at 1.964347 -0.827132 1.228203 Atomic Center 10 is at 1.225524 -0.313469 2.290911 Atomic Center 11 is at 1.045757 0.752072 2.172926 Atomic Center 12 is at 0.268936 -0.812399 2.384899 Atomic Center 13 is at 1.801902 -0.466695 3.200214 Atomic Center 14 is at -1.013218 -0.177103 0.131304 Atomic Center 15 is at -2.299293 -0.599137 0.003303 Atomic Center 16 is at -1.042309 1.268955 0.096637 Atomic Center 17 is at -2.631476 -1.971865 -0.067765 Atomic Center 18 is at -3.069226 0.489589 -0.470936 Atomic Center 19 is at 0.064738 2.213972 -0.085400 Atomic Center 20 is at -2.374940 1.663020 0.256974 Atomic Center 21 is at -3.746155 -2.117296 -0.088064 Atomic Center 22 is at -2.173477 -2.493602 0.783943 Atomic Center 23 is at -2.187073 -2.383474 -0.983413 Atomic Center 24 is at -2.846282 0.576722 -1.541686 Atomic Center 25 is at -4.177831 0.424664 -0.313758 Atomic Center 26 is at -0.323484 3.220737 -0.284309 Atomic Center 27 is at 0.708748 1.870896 -0.915275 Atomic Center 28 is at 0.679140 2.229121 0.823845 Atomic Center 29 is at -2.591540 1.589989 1.321651 Atomic Center 30 is at -2.616902 2.660995 -0.124702 ESP Fit Center 31 is at 2.465913 1.994335 1.073719 ESP Fit Center 32 is at 2.975380 2.460087 0.879658 ESP Fit Center 33 is at 2.548448 2.420526 0.879658 ESP Fit Center 34 is at 3.484590 2.649101 0.618496 ESP Fit Center 35 is at 3.079057 2.768176 0.618496 ESP Fit Center 36 is at 2.656404 2.768176 0.618496 ESP Fit Center 37 is at 3.859620 2.735367 0.300269 ESP Fit Center 38 is at 4.558215 2.474979 -0.456738 ESP Fit Center 39 is at 4.927379 1.708056 -0.866428 ESP Fit Center 40 is at 4.807877 2.102002 -0.866428 ESP Fit Center 41 is at 4.613816 2.465064 -0.866428 ESP Fit Center 42 is at 4.034428 -0.447720 -0.866428 ESP Fit Center 43 is at 4.352655 -0.186558 -0.866428 ESP Fit Center 44 is at 4.927379 1.298367 -1.276118 ESP Fit Center 45 is at 4.885218 1.712971 -1.276118 ESP Fit Center 46 is at 4.760461 2.110601 -1.276118 ESP Fit Center 47 is at 4.558215 2.474979 -1.276118 ESP Fit Center 48 is at 4.885218 0.883762 -1.276118 ESP Fit Center 49 is at 4.762518 1.715441 -1.670063 ESP Fit Center 50 is at 4.628560 2.113013 -1.670063 ESP Fit Center 51 is at 4.412268 2.472494 -1.670063 ESP Fit Center 52 is at 4.413813 2.109813 -2.033126 ESP Fit Center 53 is at 4.174695 2.456236 -2.033126 ESP Fit Center 54 is at 1.618533 2.101177 -2.351352 ESP Fit Center 55 is at 3.387772 2.342751 -2.612514 ESP Fit Center 56 is at 2.164638 2.229411 -2.612514 ESP Fit Center 57 is at 1.875784 1.912554 -2.612514 ESP Fit Center 58 is at 1.720898 1.512747 -2.612514 ESP Fit Center 59 is at 1.720898 1.083986 -2.612514 ESP Fit Center 60 is at 2.867730 2.102002 -2.806575 ESP Fit Center 61 is at 2.465913 1.994335 -2.806575 ESP Fit Center 62 is at 2.171762 1.700184 -2.806575 ESP Fit Center 63 is at 3.554986 2.805875 0.426920 ESP Fit Center 64 is at 3.247524 3.113337 0.426920 ESP Fit Center 65 is at 2.827524 3.225875 0.426920 ESP Fit Center 66 is at 2.407524 3.113337 0.426920 ESP Fit Center 67 is at 3.935245 2.815009 0.159937 ESP Fit Center 68 is at 3.705422 3.186185 0.159937 ESP Fit Center 69 is at 3.357034 3.449275 0.159937 ESP Fit Center 70 is at 2.937133 3.568747 0.159937 ESP Fit Center 71 is at 2.502429 3.528466 0.159937 ESP Fit Center 72 is at 2.111631 3.333871 0.159937 ESP Fit Center 73 is at 4.217809 2.814721 -0.188002 ESP Fit Center 74 is at 4.029638 3.205462 -0.188002 ESP Fit Center 75 is at 3.734654 3.523380 -0.188002 ESP Fit Center 76 is at 3.359067 3.740225 -0.188002 ESP Fit Center 77 is at 2.936251 3.836730 -0.188002 ESP Fit Center 78 is at 2.503773 3.804320 -0.188002 ESP Fit Center 79 is at 2.100063 3.645875 -0.188002 ESP Fit Center 80 is at 4.394986 2.805875 -0.593186 ESP Fit Center 81 is at 4.232872 3.197253 -0.593186 ESP Fit Center 82 is at 3.974986 3.533337 -0.593186 ESP Fit Center 83 is at 3.638902 3.791223 -0.593186 ESP Fit Center 84 is at 3.247524 3.953337 -0.593186 ESP Fit Center 85 is at 2.827524 4.008631 -0.593186 ESP Fit Center 86 is at 2.407524 3.953337 -0.593186 ESP Fit Center 87 is at 2.016147 3.791223 -0.593186 ESP Fit Center 88 is at 1.680063 3.533337 -0.593186 ESP Fit Center 89 is at 4.454744 2.803674 -1.028002 ESP Fit Center 90 is at 4.299719 3.195221 -1.028002 ESP Fit Center 91 is at 4.052192 3.535914 -1.028002 ESP Fit Center 92 is at 3.727713 3.804346 -1.028002 ESP Fit Center 93 is at 3.346673 3.983650 -1.028002 ESP Fit Center 94 is at 2.933012 4.062560 -1.028002 ESP Fit Center 95 is at 2.512724 4.036118 -1.028002 ESP Fit Center 96 is at 2.112215 3.905985 -1.028002 ESP Fit Center 97 is at 1.756652 3.680338 -1.028002 ESP Fit Center 98 is at 4.394986 2.805875 -1.462818 ESP Fit Center 99 is at 4.232872 3.197253 -1.462818 ESP Fit Center 100 is at 3.974986 3.533337 -1.462818 ESP Fit Center 101 is at 3.638902 3.791223 -1.462818 ESP Fit Center 102 is at 3.247524 3.953337 -1.462818 ESP Fit Center 103 is at 2.827524 4.008631 -1.462818 ESP Fit Center 104 is at 2.407524 3.953337 -1.462818 ESP Fit Center 105 is at 2.016147 3.791223 -1.462818 ESP 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4.885769 1.217836 -1.766417 ESP Fit Center 144 is at 3.777698 -0.797738 -1.766417 ESP Fit Center 145 is at 4.158738 -0.618434 -1.766417 ESP Fit Center 146 is at 4.483216 -0.350002 -1.766417 ESP Fit Center 147 is at 4.730744 -0.009309 -1.766417 ESP Fit Center 148 is at 4.885769 0.382238 -1.766417 ESP Fit Center 149 is at 4.881304 0.800037 -2.201233 ESP Fit Center 150 is at 4.826010 1.220037 -2.201233 ESP Fit Center 151 is at 4.663896 1.611415 -2.201233 ESP Fit Center 152 is at 4.406010 1.947498 -2.201233 ESP Fit Center 153 is at 3.258549 -0.822718 -2.201233 ESP Fit Center 154 is at 3.678549 -0.767424 -2.201233 ESP Fit Center 155 is at 4.069927 -0.605310 -2.201233 ESP Fit Center 156 is at 4.406010 -0.347424 -2.201233 ESP Fit Center 157 is at 4.663896 -0.011341 -2.201233 ESP Fit Center 158 is at 4.826010 0.380037 -2.201233 ESP Fit Center 159 is at 4.713472 0.800037 -2.606417 ESP Fit Center 160 is at 4.648834 1.228883 -2.606417 ESP Fit Center 161 is at 4.460663 1.619624 -2.606417 ESP Fit Center 162 is at 4.165678 1.937541 -2.606417 ESP Fit Center 163 is at 3.790092 2.154386 -2.606417 ESP Fit Center 164 is at 1.819877 0.583192 -2.606417 ESP Fit Center 165 is at 1.947709 0.168770 -2.606417 ESP Fit Center 166 is at 2.192015 -0.189562 -2.606417 ESP Fit Center 167 is at 2.531088 -0.459963 -2.606417 ESP Fit Center 168 is at 2.934798 -0.618408 -2.606417 ESP Fit Center 169 is at 3.367275 -0.650817 -2.606417 ESP Fit Center 170 is at 3.790092 -0.554312 -2.606417 ESP Fit Center 171 is at 4.165678 -0.337467 -2.606417 ESP Fit Center 172 is at 4.460663 -0.019550 -2.606417 ESP Fit Center 173 is at 4.648834 0.371191 -2.606417 ESP Fit Center 174 is at 4.446488 0.800037 -2.954356 ESP Fit Center 175 is at 4.366269 1.229170 -2.954356 ESP Fit Center 176 is at 4.136447 1.600347 -2.954356 ESP Fit Center 177 is at 3.788059 1.863437 -2.954356 ESP Fit Center 178 is at 3.368158 1.982909 -2.954356 ESP Fit Center 179 is at 2.933454 1.942628 -2.954356 ESP Fit Center 180 is at 2.542656 1.748033 -2.954356 ESP Fit Center 181 is at 2.248543 1.425407 -2.954356 ESP Fit Center 182 is at 2.090837 1.018320 -2.954356 ESP Fit Center 183 is at 2.090837 0.581754 -2.954356 ESP Fit Center 184 is at 2.248543 0.174668 -2.954356 ESP Fit Center 185 is at 2.542656 -0.147959 -2.954356 ESP Fit Center 186 is at 2.933454 -0.342554 -2.954356 ESP Fit Center 187 is at 3.368158 -0.382835 -2.954356 ESP Fit Center 188 is at 3.788059 -0.263363 -2.954356 ESP Fit Center 189 is at 4.136447 -0.000273 -2.954356 ESP Fit Center 190 is at 4.366269 0.370904 -2.954356 ESP Fit Center 191 is at 4.098549 0.800037 -3.221339 ESP Fit Center 192 is at 3.986010 1.220037 -3.221339 ESP Fit Center 193 is at 3.678549 1.527498 -3.221339 ESP Fit Center 194 is at 3.258549 1.640037 -3.221339 ESP Fit Center 195 is at 2.838549 1.527498 -3.221339 ESP Fit Center 196 is at 2.531088 1.220037 -3.221339 ESP Fit Center 197 is at 2.418549 0.800037 -3.221339 ESP Fit Center 198 is at 2.531088 0.380037 -3.221339 ESP Fit Center 199 is at 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4.281394 1.486478 1.414732 ESP Fit Center 219 is at 3.973933 1.793939 1.414732 ESP Fit Center 220 is at 3.553933 1.906478 1.414732 ESP Fit Center 221 is at 3.133933 1.793939 1.414732 ESP Fit Center 222 is at 2.826472 1.486478 1.414732 ESP Fit Center 223 is at 2.713933 1.066478 1.414732 ESP Fit Center 224 is at 3.973933 0.339017 1.414732 ESP Fit Center 225 is at 4.281394 0.646478 1.414732 ESP Fit Center 226 is at 4.741872 1.066478 1.147748 ESP Fit Center 227 is at 4.661654 1.495611 1.147748 ESP Fit Center 228 is at 4.431831 1.866788 1.147748 ESP Fit Center 229 is at 4.083443 2.129878 1.147748 ESP Fit Center 230 is at 3.663542 2.249350 1.147748 ESP Fit Center 231 is at 3.228838 2.209069 1.147748 ESP Fit Center 232 is at 2.838040 2.014474 1.147748 ESP Fit Center 233 is at 4.083443 0.003078 1.147748 ESP Fit Center 234 is at 4.431831 0.266168 1.147748 ESP Fit Center 235 is at 4.661654 0.637345 1.147748 ESP Fit Center 236 is at 5.008856 1.066478 0.799809 ESP Fit Center 237 is at 4.944218 1.495324 0.799809 ESP Fit Center 238 is at 4.756047 1.886065 0.799809 ESP Fit Center 239 is at 4.461063 2.203982 0.799809 ESP Fit Center 240 is at 4.085476 2.420827 0.799809 ESP Fit Center 241 is at 3.662660 2.517332 0.799809 ESP Fit Center 242 is at 4.085476 -0.287871 0.799809 ESP Fit Center 243 is at 4.461063 -0.071026 0.799809 ESP Fit Center 244 is at 4.756047 0.246891 0.799809 ESP Fit Center 245 is at 4.944218 0.637632 0.799809 ESP Fit Center 246 is at 5.176688 1.066478 0.394625 ESP Fit Center 247 is at 5.121394 1.486478 0.394625 ESP Fit Center 248 is at 4.959280 1.877856 0.394625 ESP Fit Center 249 is at 4.701394 2.213939 0.394625 ESP Fit Center 250 is at 4.365311 2.471825 0.394625 ESP Fit Center 251 is at 3.973933 2.633939 0.394625 ESP Fit Center 252 is at 3.973933 -0.500983 0.394625 ESP Fit Center 253 is at 4.365311 -0.338869 0.394625 ESP Fit Center 254 is at 4.701394 -0.080983 0.394625 ESP Fit Center 255 is at 4.959280 0.255100 0.394625 ESP Fit Center 256 is at 5.121394 0.646478 0.394625 ESP Fit Center 257 is at 5.233933 1.066478 -0.040191 ESP Fit Center 258 is at 5.181153 1.484277 -0.040191 ESP Fit Center 259 is at 5.026128 1.875824 -0.040191 ESP Fit Center 260 is at 4.778600 2.216517 -0.040191 ESP Fit Center 261 is at 4.454122 2.484949 -0.040191 ESP Fit Center 262 is at 4.073082 -0.531297 -0.040191 ESP Fit Center 263 is at 4.454122 -0.351993 -0.040191 ESP Fit Center 264 is at 4.778600 -0.083561 -0.040191 ESP Fit Center 265 is at 5.026128 0.257132 -0.040191 ESP Fit Center 266 is at 5.181153 0.648679 -0.040191 ESP Fit Center 267 is at 5.176688 1.066478 -0.475007 ESP Fit Center 268 is at 5.121394 1.486478 -0.475007 ESP Fit Center 269 is at 4.959280 1.877856 -0.475007 ESP Fit Center 270 is at 3.973933 -0.500983 -0.475007 ESP Fit Center 271 is at 4.365311 -0.338869 -0.475007 ESP Fit Center 272 is at 4.701394 -0.080983 -0.475007 ESP Fit Center 273 is at 4.959280 0.255100 -0.475007 ESP Fit Center 274 is at 5.121394 0.646478 -0.475007 ESP Fit Center 275 is 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294 is at 1.963669 -2.953064 0.727609 ESP Fit Center 295 is at 2.360776 -2.799224 0.727609 ESP Fit Center 296 is at 2.722853 -2.575035 0.727609 ESP Fit Center 297 is at 3.775012 -0.733412 0.333960 ESP Fit Center 298 is at 0.496607 -3.028976 0.333960 ESP Fit Center 299 is at 0.907921 -3.139187 0.333960 ESP Fit Center 300 is at 1.332124 -3.176300 0.333960 ESP Fit Center 301 is at 1.756327 -3.139187 0.333960 ESP Fit Center 302 is at 2.167641 -3.028976 0.333960 ESP Fit Center 303 is at 2.553568 -2.849015 0.333960 ESP Fit Center 304 is at 2.902382 -2.604773 0.333960 ESP Fit Center 305 is at 3.203485 -2.303670 0.333960 ESP Fit Center 306 is at 3.447727 -1.954856 0.333960 ESP Fit Center 307 is at 3.627688 -1.568929 0.333960 ESP Fit Center 308 is at 3.737899 -1.157615 0.333960 ESP Fit Center 309 is at 3.843517 -0.733412 -0.076564 ESP Fit Center 310 is at 2.648865 -2.871936 -0.076564 ESP Fit Center 311 is at 2.991338 -2.618645 -0.076564 ESP Fit Center 312 is at 3.286077 -2.311119 -0.076564 ESP Fit Center 313 is at 3.524605 -1.958205 -0.076564 ESP Fit Center 314 is at 3.700059 -1.570057 -0.076564 ESP Fit Center 315 is at 3.807393 -1.157839 -0.076564 ESP Fit Center 316 is at 3.843517 -0.733412 -0.492764 ESP Fit Center 317 is at 3.286077 -2.311119 -0.492764 ESP Fit Center 318 is at 3.524605 -1.958205 -0.492764 ESP Fit Center 319 is at 3.700059 -1.570057 -0.492764 ESP Fit Center 320 is at 3.807393 -1.157839 -0.492764 ESP Fit Center 321 is at 3.775012 -0.733412 -0.903287 ESP Fit Center 322 is at 3.447727 -1.954856 -0.903287 ESP Fit Center 323 is at 3.627688 -1.568929 -0.903287 ESP Fit Center 324 is at 3.737899 -1.157615 -0.903287 ESP Fit Center 325 is at 3.484035 -1.567067 -1.296936 ESP Fit Center 326 is at 3.600579 -1.157459 -1.296936 ESP Fit Center 327 is at 3.398598 -1.158083 -1.662973 ESP Fit Center 328 is at 0.059815 0.615157 -1.991413 ESP Fit Center 329 is at -0.216891 0.285391 -1.991413 ESP Fit Center 330 is at 3.136173 -1.160979 -1.991413 ESP Fit Center 331 is at 0.439529 0.531108 -2.273298 ESP Fit Center 332 is at 0.131465 0.243396 -2.273298 ESP Fit Center 333 is at -0.087551 -0.116760 -2.273298 ESP Fit Center 334 is at -0.201276 -0.522651 -2.273298 ESP Fit Center 335 is at -0.201276 -0.944173 -2.273298 ESP Fit Center 336 is at 2.531511 -0.733412 -2.500937 ESP Fit Center 337 is at 1.540395 0.447754 -2.500937 ESP Fit Center 338 is at 1.123852 0.447754 -2.500937 ESP Fit Center 339 is at 0.732430 0.305288 -2.500937 ESP Fit Center 340 is at 0.413340 0.037540 -2.500937 ESP Fit Center 341 is at 0.205068 -0.323197 -2.500937 ESP Fit Center 342 is at 0.132736 -0.733412 -2.500937 ESP Fit Center 343 is at 2.040743 -0.324290 -2.668123 ESP Fit Center 344 is at 1.741245 -0.024793 -2.668123 ESP Fit Center 345 is at 1.332124 0.084831 -2.668123 ESP Fit Center 346 is at 0.923002 -0.024793 -2.668123 ESP Fit Center 347 is at 0.623505 -0.324290 -2.668123 ESP Fit Center 348 is at 0.513881 -0.733412 -2.668123 ESP Fit Center 349 is at 1.539513 -0.374203 -2.770294 ESP Fit Center 350 is at 1.124735 -0.374203 -2.770294 ESP Fit Center 351 is at -0.249037 -2.388907 1.320817 ESP Fit Center 352 is at 0.173616 -2.388907 1.320817 ESP Fit Center 353 is at -0.248178 -2.652453 1.002590 ESP Fit Center 354 is at 0.172757 -2.652453 1.002590 ESP Fit Center 355 is at -0.351591 -2.833686 0.639527 ESP Fit Center 356 is at 0.067327 -2.856399 0.639527 ESP Fit Center 357 is at -0.553967 -2.912997 0.245582 ESP Fit Center 358 is at -0.142030 -2.976103 0.245582 ESP Fit Center 359 is at -0.447400 -2.978746 -0.164108 ESP Fit Center 360 is at -0.037711 -3.019097 -0.164108 ESP Fit Center 361 is at -0.553967 -2.912997 -0.573797 ESP Fit Center 362 is at -0.142030 -2.976103 -0.573797 ESP Fit Center 363 is at -0.351591 -2.833686 -0.967743 ESP Fit Center 364 is at -0.356993 0.203062 -1.910194 ESP Fit Center 365 is at -1.184543 -0.704717 -1.910194 ESP Fit Center 366 is at -1.184543 -1.133477 -1.910194 ESP Fit Center 367 is at -1.029657 -1.533284 -1.910194 ESP Fit Center 368 is at 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is at 3.126576 -2.284521 0.622529 ESP Fit Center 573 is at 3.421736 -1.989361 0.622529 ESP Fit Center 574 is at 3.643817 -1.635922 0.622529 ESP Fit Center 575 is at 3.781682 -1.241927 0.622529 ESP Fit Center 576 is at 0.529556 0.088349 4.231058 ESP Fit Center 577 is at 0.421889 -0.313469 4.231058 ESP Fit Center 578 is at 0.906242 0.808691 4.036997 ESP Fit Center 579 is at 0.522432 0.617576 4.036997 ESP Fit Center 580 is at 0.233578 0.300718 4.036997 ESP Fit Center 581 is at 0.078692 -0.099089 4.036997 ESP Fit Center 582 is at 0.078692 -0.527849 4.036997 ESP Fit Center 583 is at 0.522432 -1.244513 4.036997 ESP Fit Center 584 is at 1.436851 1.156341 3.775835 ESP Fit Center 585 is at 0.608664 1.037266 3.775835 ESP Fit Center 586 is at 0.253106 0.808762 3.775835 ESP Fit Center 587 is at -0.023674 0.489342 3.775835 ESP Fit Center 588 is at -0.199250 0.104883 3.775835 ESP Fit Center 589 is at -0.081440 0.844401 3.457609 ESP Fit Center 590 is at -0.320558 0.497978 3.457609 ESP Fit Center 591 is at 1.015057 -2.046824 3.457609 ESP Fit Center 592 is at 2.481549 1.165238 3.094546 ESP Fit Center 593 is at -0.436905 0.686782 3.094546 ESP Fit Center 594 is at 0.911643 -2.228057 3.094546 ESP Fit Center 595 is at 1.330562 -2.250770 3.094546 ESP Fit Center 596 is at 1.744568 -2.182897 3.094546 ESP Fit Center 597 is at 3.118255 0.498766 2.700601 ESP Fit Center 598 is at 2.916009 0.863143 2.700601 ESP Fit Center 599 is at 2.644554 1.179350 2.700601 ESP Fit Center 600 is at -0.575323 0.686083 2.700601 ESP Fit Center 601 is at 1.121205 -2.370474 2.700601 ESP Fit Center 602 is at 1.537412 -2.349367 2.700601 ESP Fit Center 603 is at 1.940851 -2.244909 2.700601 ESP Fit Center 604 is at 3.165671 0.490167 2.290911 ESP Fit Center 605 is at 2.971610 0.853229 2.290911 ESP Fit Center 606 is at 2.710448 1.171456 2.290911 ESP Fit Center 607 is at 1.225524 -2.413469 2.290911 ESP Fit Center 608 is at 2.916009 0.863143 1.881222 ESP Fit Center 609 is at 2.644554 1.179350 1.881222 ESP Fit Center 610 is at 0.828349 1.128634 3.795682 ESP Fit Center 611 is at 1.465757 1.479534 3.627849 ESP Fit Center 612 is at 1.045757 1.592072 3.627849 ESP Fit Center 613 is at 0.625757 1.479534 3.627849 ESP Fit Center 614 is at 0.318295 1.172072 3.627849 ESP Fit Center 615 is at 1.923655 1.552382 3.360866 ESP Fit Center 616 is at 1.575267 1.815472 3.360866 ESP Fit Center 617 is at 1.155366 1.934944 3.360866 ESP Fit Center 618 is at 0.720662 1.894663 3.360866 ESP Fit Center 619 is at 0.329863 1.700068 3.360866 ESP Fit Center 620 is at 0.035750 1.377442 3.360866 ESP Fit Center 621 is at -0.121956 0.970356 3.360866 ESP Fit Center 622 is at 2.247870 1.571659 3.012926 ESP Fit Center 623 is at 1.952886 1.889577 3.012926 ESP Fit Center 624 is at 1.577300 2.106422 3.012926 ESP Fit Center 625 is at 1.154483 2.202927 3.012926 ESP Fit Center 626 is at 0.722006 2.170517 3.012926 ESP Fit Center 627 is at 0.318295 2.012072 3.012926 ESP Fit Center 628 is at -0.020777 1.741671 3.012926 ESP Fit Center 629 is at 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Center 667 is at 0.378545 -1.995271 3.572838 ESP Fit Center 668 is at -0.797598 0.177199 3.224899 ESP Fit Center 669 is at -1.041904 -0.181132 3.224899 ESP Fit Center 670 is at -1.169736 -0.595555 3.224899 ESP Fit Center 671 is at -1.169736 -1.029244 3.224899 ESP Fit Center 672 is at -1.041904 -1.443667 3.224899 ESP Fit Center 673 is at -0.797598 -1.801998 3.224899 ESP Fit Center 674 is at -0.458525 -2.072399 3.224899 ESP Fit Center 675 is at -0.054815 -2.230844 3.224899 ESP Fit Center 676 is at 0.377663 -2.263254 3.224899 ESP Fit Center 677 is at 0.800479 -2.166749 3.224899 ESP Fit Center 678 is at -0.878525 0.335062 2.819715 ESP Fit Center 679 is at -1.136411 -0.001022 2.819715 ESP Fit Center 680 is at -1.298525 -0.392399 2.819715 ESP Fit Center 681 is at -1.353819 -0.812399 2.819715 ESP Fit Center 682 is at -1.298525 -1.232399 2.819715 ESP Fit Center 683 is at -1.136411 -1.623777 2.819715 ESP Fit Center 684 is at -0.878525 -1.959861 2.819715 ESP Fit Center 685 is at -0.542441 -2.217747 2.819715 ESP Fit Center 686 is at -0.151064 -2.379861 2.819715 ESP Fit Center 687 is at 0.268936 -2.435155 2.819715 ESP Fit Center 688 is at 0.688936 -2.379861 2.819715 ESP Fit Center 689 is at -0.801936 0.482063 2.384899 ESP Fit Center 690 is at -1.090212 0.175080 2.384899 ESP Fit Center 691 is at -1.293088 -0.193950 2.384899 ESP Fit Center 692 is at -1.397816 -0.601840 2.384899 ESP Fit Center 693 is at -1.397816 -1.022959 2.384899 ESP Fit Center 694 is at -1.293088 -1.430849 2.384899 ESP Fit Center 695 is at -1.090212 -1.799879 2.384899 ESP Fit Center 696 is at -0.801936 -2.106862 2.384899 ESP Fit Center 697 is at -0.446373 -2.332509 2.384899 ESP Fit Center 698 is at -0.045864 -2.462642 2.384899 ESP Fit Center 699 is at 0.374424 -2.489084 2.384899 ESP Fit Center 700 is at 0.788085 -2.410174 2.384899 ESP Fit Center 701 is at -1.298525 -1.232399 1.950083 ESP Fit Center 702 is at -1.136411 -1.623777 1.950083 ESP Fit Center 703 is at -0.878525 -1.959861 1.950083 ESP Fit Center 704 is at -0.542441 -2.217747 1.950083 ESP Fit Center 705 is at -0.151064 -2.379861 1.950083 ESP Fit Center 706 is at 0.268936 -2.435155 1.950083 ESP Fit Center 707 is at 0.688936 -2.379861 1.950083 ESP Fit Center 708 is at -0.458525 -2.072399 1.544899 ESP Fit Center 709 is at -0.054815 -2.230844 1.544899 ESP Fit Center 710 is at 0.377663 -2.263254 1.544899 ESP Fit Center 711 is at 1.801902 -0.466695 4.880214 ESP Fit Center 712 is at 2.236718 -0.466695 4.822969 ESP Fit Center 713 is at 2.019310 -0.090134 4.822969 ESP Fit Center 714 is at 1.584494 -0.090134 4.822969 ESP Fit Center 715 is at 1.367086 -0.466695 4.822969 ESP Fit Center 716 is at 1.584494 -0.843257 4.822969 ESP Fit Center 717 is at 2.019310 -0.843257 4.822969 ESP Fit Center 718 is at 2.641902 -0.466695 4.655136 ESP Fit Center 719 is at 2.529364 -0.046695 4.655136 ESP Fit Center 720 is at 2.221902 0.260766 4.655136 ESP Fit Center 721 is at 1.801902 0.373305 4.655136 ESP Fit Center 722 is at 1.381902 0.260766 4.655136 ESP Fit Center 723 is at 1.074441 -0.046695 4.655136 ESP Fit Center 724 is at 0.961902 -0.466695 4.655136 ESP Fit Center 725 is at 1.074441 -0.886695 4.655136 ESP Fit Center 726 is at 1.381902 -1.194157 4.655136 ESP Fit Center 727 is at 1.801902 -1.306695 4.655136 ESP Fit Center 728 is at 2.221902 -1.194157 4.655136 ESP Fit Center 729 is at 2.529364 -0.886695 4.655136 ESP Fit Center 730 is at 2.989842 -0.466695 4.388153 ESP Fit Center 731 is at 2.909623 -0.037562 4.388153 ESP Fit Center 732 is at 2.679800 0.333614 4.388153 ESP Fit Center 733 is at 2.331412 0.596705 4.388153 ESP Fit Center 734 is at 1.911512 0.716177 4.388153 ESP Fit Center 735 is at 1.476807 0.675895 4.388153 ESP Fit Center 736 is at 1.086009 0.481301 4.388153 ESP Fit Center 737 is at 0.791896 0.158674 4.388153 ESP Fit Center 738 is at 0.634190 -0.248412 4.388153 ESP Fit Center 739 is at 0.634190 -0.684979 4.388153 ESP Fit Center 740 is at 0.791896 -1.092065 4.388153 ESP Fit Center 741 is at 1.086009 -1.414691 4.388153 ESP Fit 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1.231436 3.960058 -0.085400 ESP Fit Center 910 is at 1.483769 3.706791 -0.495090 ESP Fit Center 911 is at 1.320763 3.692678 -0.889035 ESP Fit Center 912 is at 1.056628 3.650973 -1.252098 ESP Fit Center 913 is at -1.360036 2.632323 -1.570324 ESP Fit Center 914 is at -0.927208 2.828159 -1.831486 ESP Fit Center 915 is at -1.082094 2.428352 -1.831486 ESP Fit Center 916 is at 0.064738 3.017607 -2.025547 ESP Fit Center 917 is at -0.337079 2.909940 -2.025547 ESP Fit Center 918 is at -0.631230 2.615790 -2.025547 ESP Fit Center 919 is at -0.738897 2.213972 -2.025547 ESP Fit Center 920 is at -0.631230 1.812154 -2.025547 ESP Fit Center 921 is at -1.402522 2.785251 1.741898 ESP Fit Center 922 is at -1.758081 3.013755 1.741898 ESP Fit Center 923 is at -1.383050 3.100021 1.423671 ESP Fit Center 924 is at -1.755770 3.295639 1.423671 ESP Fit Center 925 is at -2.164473 3.396375 1.423671 ESP Fit Center 926 is at -2.585408 3.396375 1.423671 ESP Fit Center 927 is at -2.994111 3.295639 1.423671 ESP Fit Center 928 is at -3.366830 3.100021 1.423671 ESP Fit Center 929 is at -1.466159 3.377163 1.060609 ESP Fit Center 930 is at -3.783478 2.997258 1.060609 ESP Fit Center 931 is at -4.037369 2.663270 1.060609 ESP Fit Center 932 is at -4.213527 2.282512 1.060609 ESP Fit Center 933 is at -4.303714 1.872787 1.060609 ESP Fit Center 934 is at -4.303714 1.453253 1.060609 ESP Fit Center 935 is at -4.175788 2.662572 0.666664 ESP Fit Center 936 is at -4.340132 2.279603 0.666664 ESP Fit Center 937 is at -4.424022 1.871391 0.666664 ESP Fit Center 938 is at -4.315087 2.466655 0.256974 ESP Fit Center 939 is at -4.434589 2.072710 0.256974 ESP Fit Center 940 is at -4.340132 2.279603 -0.152716 ESP Fit Center 941 is at -4.213527 2.282512 -0.546661 ESP Fit Center 942 is at -1.973123 2.358988 -1.683173 ESP Fit Center 943 is at -4.180971 -2.117296 1.534691 ESP Fit Center 944 is at -3.963563 -2.493857 1.534691 ESP Fit Center 945 is at -4.166155 -1.389834 1.366859 ESP Fit Center 946 is at -4.473616 -1.697296 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0.784236 3.649870 -1.472249 ESP Fit Center 1364 is at 0.554414 4.021046 -1.472249 ESP Fit Center 1365 is at 0.206026 4.284136 -1.472249 ESP Fit Center 1366 is at -0.213875 4.403609 -1.472249 ESP Fit Center 1367 is at -0.648579 4.363327 -1.472249 ESP Fit Center 1368 is at -1.039378 4.168733 -1.472249 ESP Fit Center 1369 is at -1.333491 3.846106 -1.472249 ESP Fit Center 1370 is at -1.491197 3.439020 -1.472249 ESP Fit Center 1371 is at -1.491197 3.002453 -1.472249 ESP Fit Center 1372 is at 0.403977 3.640737 -1.739232 ESP Fit Center 1373 is at 0.096516 3.948198 -1.739232 ESP Fit Center 1374 is at -0.323484 4.060737 -1.739232 ESP Fit Center 1375 is at -0.743484 3.948198 -1.739232 ESP Fit Center 1376 is at -1.050945 3.640737 -1.739232 ESP Fit Center 1377 is at -1.163484 3.220737 -1.739232 ESP Fit Center 1378 is at -0.106076 3.597298 -1.907065 ESP Fit Center 1379 is at -0.540892 3.597298 -1.907065 ESP Fit Center 1380 is at -0.758300 3.220737 -1.907065 ESP Fit Center 1381 is at -0.323484 3.220737 -1.964309 ESP Fit Center 1382 is at 1.240291 3.225245 -1.755275 ESP Fit Center 1383 is at 0.817474 3.321750 -1.755275 ESP Fit Center 1384 is at 1.238258 2.934295 -2.103215 ESP Fit Center 1385 is at 0.818357 3.053768 -2.103215 ESP Fit Center 1386 is at 0.383653 3.013486 -2.103215 ESP Fit Center 1387 is at -0.007146 2.818892 -2.103215 ESP Fit Center 1388 is at -0.458965 1.652612 -2.103215 ESP Fit Center 1389 is at -0.301259 1.245526 -2.103215 ESP Fit Center 1390 is at -0.007146 0.922900 -2.103215 ESP Fit Center 1391 is at 1.436209 2.290896 -2.370198 ESP Fit Center 1392 is at 1.128748 2.598357 -2.370198 ESP Fit Center 1393 is at 0.708748 2.710896 -2.370198 ESP Fit Center 1394 is at 0.288748 2.598357 -2.370198 ESP Fit Center 1395 is at -0.018714 2.290896 -2.370198 ESP Fit Center 1396 is at -0.131252 1.870896 -2.370198 ESP Fit Center 1397 is at -0.018714 1.450896 -2.370198 ESP Fit Center 1398 is at 0.288748 1.143434 -2.370198 ESP Fit Center 1399 is at 0.708748 1.030896 -2.370198 ESP Fit Center 1400 is at 1.143564 1.870896 -2.538031 ESP Fit Center 1401 is at 0.926156 2.247457 -2.538031 ESP Fit Center 1402 is at 0.491340 2.247457 -2.538031 ESP Fit Center 1403 is at 0.273932 1.870896 -2.538031 ESP Fit Center 1404 is at 0.491340 1.494334 -2.538031 ESP Fit Center 1405 is at 0.926156 1.494334 -2.538031 ESP Fit Center 1406 is at 0.708748 1.870896 -2.595275 ESP Fit Center 1407 is at 0.896548 2.605682 2.446600 ESP Fit Center 1408 is at 0.461732 2.605682 2.446600 ESP Fit Center 1409 is at 0.244324 2.229121 2.446600 ESP Fit Center 1410 is at 1.406602 2.649121 2.278767 ESP Fit Center 1411 is at 1.099140 2.956582 2.278767 ESP Fit Center 1412 is at 0.679140 3.069121 2.278767 ESP Fit Center 1413 is at 0.259140 2.956582 2.278767 ESP Fit Center 1414 is at -0.048321 2.649121 2.278767 ESP Fit Center 1415 is at -0.160860 2.229121 2.278767 ESP Fit Center 1416 is at 1.867080 2.229121 2.011784 ESP Fit Center 1417 is at 1.786861 2.658254 2.011784 ESP Fit Center 1418 is at 1.557038 3.029430 2.011784 ESP Fit Center 1419 is at 1.208651 3.292520 2.011784 ESP Fit Center 1420 is at 0.788750 3.411992 2.011784 ESP Fit Center 1421 is at 0.354045 3.371711 2.011784 ESP Fit Center 1422 is at -0.036753 3.177117 2.011784 ESP Fit Center 1423 is at -0.330866 2.854490 2.011784 ESP Fit Center 1424 is at -0.488572 2.447404 2.011784 ESP Fit Center 1425 is at -0.488572 2.010837 2.011784 ESP Fit Center 1426 is at 2.134063 2.229121 1.663845 ESP Fit Center 1427 is at 2.069425 2.657966 1.663845 ESP Fit Center 1428 is at 1.881254 3.048708 1.663845 ESP Fit Center 1429 is at 1.586270 3.366625 1.663845 ESP Fit Center 1430 is at 1.210683 3.583470 1.663845 ESP Fit Center 1431 is at 0.787867 3.679975 1.663845 ESP Fit Center 1432 is at 0.355390 3.647565 1.663845 ESP Fit Center 1433 is at -0.048321 3.489121 1.663845 ESP Fit Center 1434 is at 2.301896 2.229121 1.258661 ESP Fit Center 1435 is at 2.246602 2.649121 1.258661 ESP Fit Center 1436 is at 2.084488 3.040498 1.258661 ESP Fit Center 1437 is at 1.826602 3.376582 1.258661 ESP Fit Center 1438 is at 1.490518 3.634468 1.258661 ESP Fit Center 1439 is at 1.099140 3.796582 1.258661 ESP Fit Center 1440 is at 0.679140 3.851876 1.258661 ESP Fit Center 1441 is at 2.246602 1.809121 1.258661 ESP Fit Center 1442 is at 2.306360 2.646920 0.823845 ESP Fit Center 1443 is at 2.151336 3.038467 0.823845 ESP Fit Center 1444 is at 1.903808 3.379160 0.823845 ESP Fit Center 1445 is at 1.579329 3.647591 0.823845 ESP Fit Center 1446 is at 1.198289 3.826895 0.823845 ESP Fit Center 1447 is at 2.084488 3.040498 0.389029 ESP Fit Center 1448 is at 1.826602 3.376582 0.389029 ESP Fit Center 1449 is at -2.591540 1.589989 3.001651 ESP Fit Center 1450 is at -2.156724 1.589989 2.944407 ESP Fit Center 1451 is at -2.374132 1.966550 2.944407 ESP Fit Center 1452 is at -2.808948 1.966550 2.944407 ESP Fit Center 1453 is at -3.026356 1.589989 2.944407 ESP Fit Center 1454 is at -2.808948 1.213427 2.944407 ESP Fit Center 1455 is at -2.374132 1.213427 2.944407 ESP Fit Center 1456 is at -1.751540 1.589989 2.776574 ESP Fit Center 1457 is at -1.864078 2.009989 2.776574 ESP Fit Center 1458 is at -2.171540 2.317450 2.776574 ESP Fit Center 1459 is at -2.591540 2.429989 2.776574 ESP Fit Center 1460 is at -3.011540 2.317450 2.776574 ESP Fit Center 1461 is at -3.319001 2.009989 2.776574 ESP Fit Center 1462 is at -3.431540 1.589989 2.776574 ESP Fit Center 1463 is at -3.319001 1.169989 2.776574 ESP Fit Center 1464 is at -3.011540 0.862527 2.776574 ESP Fit Center 1465 is at -2.591540 0.749989 2.776574 ESP Fit Center 1466 is at -2.171540 0.862527 2.776574 ESP Fit Center 1467 is at -1.864078 1.169989 2.776574 ESP Fit Center 1468 is at -1.403600 1.589989 2.509591 ESP Fit Center 1469 is at -1.483819 2.019122 2.509591 ESP Fit Center 1470 is at -1.713642 2.390298 2.509591 ESP Fit Center 1471 is at -2.062029 2.653388 2.509591 ESP Fit Center 1472 is at -2.481930 2.772861 2.509591 ESP Fit Center 1473 is at -2.916635 2.732579 2.509591 ESP Fit Center 1474 is at -3.307433 2.537985 2.509591 ESP Fit Center 1475 is at -3.601546 2.215358 2.509591 ESP Fit Center 1476 is at -3.759252 1.808272 2.509591 ESP Fit Center 1477 is at -3.759252 1.371705 2.509591 ESP Fit Center 1478 is at -3.601546 0.964619 2.509591 ESP Fit Center 1479 is at -3.307433 0.641993 2.509591 ESP Fit Center 1480 is at -2.916635 0.447398 2.509591 ESP Fit Center 1481 is at -2.481930 0.407117 2.509591 ESP Fit Center 1482 is at -2.062029 0.526589 2.509591 ESP Fit Center 1483 is at -1.713642 0.789679 2.509591 ESP Fit Center 1484 is at -1.483819 1.160856 2.509591 ESP Fit Center 1485 is at -1.201255 2.018835 2.161651 ESP Fit Center 1486 is at -1.389426 2.409576 2.161651 ESP Fit Center 1487 is at -1.684410 2.727493 2.161651 ESP Fit Center 1488 is at -2.059997 2.944338 2.161651 ESP Fit Center 1489 is at -2.482813 3.040843 2.161651 ESP Fit Center 1490 is at -2.915290 3.008433 2.161651 ESP Fit Center 1491 is at -3.319001 2.849989 2.161651 ESP Fit Center 1492 is at -3.658073 2.579587 2.161651 ESP Fit Center 1493 is at -3.902380 2.221256 2.161651 ESP Fit Center 1494 is at -4.030212 1.806834 2.161651 ESP Fit Center 1495 is at -4.030212 1.373144 2.161651 ESP Fit Center 1496 is at -3.902380 0.958721 2.161651 ESP Fit Center 1497 is at -3.658073 0.600390 2.161651 ESP Fit Center 1498 is at -3.319001 0.329989 2.161651 ESP Fit Center 1499 is at -2.915290 0.171544 2.161651 ESP Fit Center 1500 is at -2.482813 0.139134 2.161651 ESP Fit Center 1501 is at -2.059997 0.235639 2.161651 ESP Fit Center 1502 is at -1.684410 0.452484 2.161651 ESP Fit Center 1503 is at -1.389426 0.770402 2.161651 ESP Fit Center 1504 is at -2.171540 3.157450 1.756467 ESP Fit Center 1505 is at -2.591540 3.212744 1.756467 ESP Fit Center 1506 is at -3.011540 3.157450 1.756467 ESP Fit Center 1507 is at -3.402917 2.995336 1.756467 ESP Fit Center 1508 is at -3.739001 2.737450 1.756467 ESP Fit Center 1509 is at -3.996887 2.401366 1.756467 ESP Fit Center 1510 is at -4.159001 2.009989 1.756467 ESP Fit Center 1511 is at -4.214295 1.589989 1.756467 ESP Fit Center 1512 is at -4.159001 1.169989 1.756467 ESP Fit Center 1513 is at -3.996887 0.778611 1.756467 ESP Fit Center 1514 is at -3.739001 0.442527 1.756467 ESP Fit Center 1515 is at -3.402917 0.184641 1.756467 ESP Fit Center 1516 is at -3.950688 2.577468 1.321651 ESP Fit Center 1517 is at -4.153564 2.208438 1.321651 ESP Fit Center 1518 is at -4.258292 1.800549 1.321651 ESP Fit Center 1519 is at -4.258292 1.379429 1.321651 ESP Fit Center 1520 is at -4.153564 0.971540 1.321651 ESP Fit Center 1521 is at -2.616902 3.500995 1.330221 ESP Fit Center 1522 is at -3.036902 3.388457 1.330221 ESP Fit Center 1523 is at -2.087392 3.724395 1.063238 ESP Fit Center 1524 is at -2.507293 3.843867 1.063238 ESP Fit Center 1525 is at -2.941997 3.803586 1.063238 ESP Fit Center 1526 is at -3.332795 3.608991 1.063238 ESP Fit Center 1527 is at -3.626908 3.286365 1.063238 ESP Fit Center 1528 is at -1.709772 3.798500 0.715298 ESP Fit Center 1529 is at -2.085359 4.015345 0.715298 ESP Fit Center 1530 is at -2.508175 4.111850 0.715298 ESP Fit Center 1531 is at -2.940653 4.079440 0.715298 ESP Fit Center 1532 is at -3.344363 3.920995 0.715298 ESP Fit Center 1533 is at -3.683436 3.650594 0.715298 ESP Fit Center 1534 is at -3.927742 3.292262 0.715298 ESP Fit Center 1535 is at -4.055574 2.877840 0.715298 ESP Fit Center 1536 is at -1.805524 4.066343 0.310114 ESP Fit Center 1537 is at -2.196902 4.228457 0.310114 ESP Fit Center 1538 is at -2.616902 4.283751 0.310114 ESP Fit Center 1539 is at -3.036902 4.228457 0.310114 ESP Fit Center 1540 is at -3.428279 4.066343 0.310114 ESP Fit Center 1541 is at -3.764363 3.808457 0.310114 ESP Fit Center 1542 is at -4.022249 3.472373 0.310114 ESP Fit Center 1543 is at -4.184363 3.080995 0.310114 ESP Fit Center 1544 is at -4.239657 2.660995 0.310114 ESP Fit Center 1545 is at -2.097753 4.258770 -0.124702 ESP Fit Center 1546 is at -2.511414 4.337680 -0.124702 ESP Fit Center 1547 is at -2.931702 4.311238 -0.124702 ESP Fit Center 1548 is at -3.332211 4.181105 -0.124702 ESP Fit Center 1549 is at -3.687774 3.955457 -0.124702 ESP Fit Center 1550 is at -3.976050 3.648474 -0.124702 ESP Fit Center 1551 is at -4.178926 3.279444 -0.124702 ESP Fit Center 1552 is at -4.283654 2.871555 -0.124702 ESP Fit Center 1553 is at -1.805524 4.066343 -0.559518 ESP Fit Center 1554 is at -2.196902 4.228457 -0.559518 ESP Fit Center 1555 is at -2.616902 4.283751 -0.559518 ESP Fit Center 1556 is at -3.036902 4.228457 -0.559518 ESP Fit Center 1557 is at -3.428279 4.066343 -0.559518 ESP Fit Center 1558 is at -3.764363 3.808457 -0.559518 ESP Fit Center 1559 is at -4.022249 3.472373 -0.559518 ESP Fit Center 1560 is at -4.184363 3.080995 -0.559518 ESP Fit Center 1561 is at -4.239657 2.660995 -0.559518 ESP Fit Center 1562 is at -2.085359 4.015345 -0.964702 ESP Fit Center 1563 is at -2.508175 4.111850 -0.964702 ESP Fit Center 1564 is at -2.940653 4.079440 -0.964702 ESP Fit Center 1565 is at -3.344363 3.920995 -0.964702 ESP Fit Center 1566 is at -3.683436 3.650594 -0.964702 ESP Fit Center 1567 is at -3.927742 3.292262 -0.964702 ESP Fit Center 1568 is at -4.055574 2.877840 -0.964702 ESP Fit Center 1569 is at -4.055574 2.444150 -0.964702 ESP Fit Center 1570 is at -1.739004 3.461305 -1.312641 ESP Fit Center 1571 is at -2.087392 3.724395 -1.312641 ESP Fit Center 1572 is at -2.507293 3.843867 -1.312641 ESP Fit Center 1573 is at -2.941997 3.803586 -1.312641 ESP Fit Center 1574 is at -3.332795 3.608991 -1.312641 ESP Fit Center 1575 is at -3.626908 3.286365 -1.312641 ESP Fit Center 1576 is at -3.784614 2.879278 -1.312641 ESP Fit Center 1577 is at -3.784614 2.442712 -1.312641 ESP Fit Center 1578 is at -1.776902 2.660995 -1.579624 ESP Fit Center 1579 is at -1.889440 3.080995 -1.579624 ESP Fit Center 1580 is at -2.196902 3.388457 -1.579624 ESP Fit Center 1581 is at -2.616902 3.500995 -1.579624 ESP Fit Center 1582 is at -3.036902 3.388457 -1.579624 ESP Fit Center 1583 is at -3.344363 3.080995 -1.579624 ESP Fit Center 1584 is at -3.456902 2.660995 -1.579624 ESP Fit Center 1585 is at -2.182086 2.660995 -1.747457 ESP Fit Center 1586 is at -2.399494 3.037557 -1.747457 ESP Fit Center 1587 is at -2.834310 3.037557 -1.747457 ESP Fit Center 1588 is at -3.051718 2.660995 -1.747457 ESP Fit Center 1589 is at -2.834310 2.284434 -1.747457 ESP Fit Center 1590 is at -2.616902 2.660995 -1.804702 ESP Fit Center 1591 is at 3.076108 2.480136 1.212033 ESP Fit Center 1592 is at 2.659352 2.480136 1.212033 ESP Fit Center 1593 is at 3.181600 2.808790 0.972079 ESP Fit Center 1594 is at 2.762453 2.837460 0.972079 ESP Fit Center 1595 is at 3.595926 2.986513 0.676262 ESP Fit Center 1596 is at 4.299721 2.804820 0.333572 ESP Fit Center 1597 is at 4.499940 2.854676 -0.045580 ESP Fit Center 1598 is at 4.896707 2.510624 -0.449672 ESP Fit Center 1599 is at 4.647644 2.853430 -0.449672 ESP Fit Center 1600 is at 5.231269 1.715122 -0.866428 ESP Fit Center 1601 is at 5.122993 2.119215 -0.866428 ESP Fit Center 1602 is at 4.946191 2.498367 -0.866428 ESP Fit Center 1603 is at 4.706237 2.841057 -0.866428 ESP Fit Center 1604 is at 4.410421 -0.540140 -0.866428 ESP Fit Center 1605 is at 4.706237 -0.244324 -0.866428 ESP Fit Center 1606 is at 5.231269 1.298367 -1.283184 ESP Fit Center 1607 is at 5.193286 1.720393 -1.283184 ESP Fit Center 1608 is at 5.080558 2.128855 -1.283184 ESP Fit Center 1609 is at 4.896707 2.510624 -1.283184 ESP Fit Center 1610 is at 5.193286 0.876340 -1.283184 ESP Fit Center 1611 is at 5.122993 1.298367 -1.687276 ESP Fit Center 1612 is at 5.082237 1.725178 -1.687276 ESP Fit Center 1613 is at 4.961443 2.136563 -1.687276 ESP Fit Center 1614 is at 4.764978 2.517653 -1.687276 ESP Fit Center 1615 is at 4.777748 2.118020 -2.066428 ESP Fit Center 1616 is at 4.573655 2.485725 -2.066428 ESP Fit Center 1617 is at 4.510680 2.123487 -2.409118 ESP Fit Center 1618 is at 4.276108 2.480136 -2.409118 ESP Fit Center 1619 is at 3.920698 2.425820 -2.704935 ESP Fit Center 1620 is at 1.671048 2.271940 -2.704935 ESP Fit Center 1621 is at 1.452757 1.912976 -2.704935 ESP Fit Center 1622 is at 3.467730 2.337597 -2.944889 ESP Fit Center 1623 is at 3.076108 2.480136 -2.944889 ESP Fit Center 1624 is at 2.659352 2.480136 -2.944889 ESP Fit Center 1625 is at 2.267730 2.337597 -2.944889 ESP Fit Center 1626 is at 1.948477 2.069712 -2.944889 ESP Fit Center 1627 is at 1.740099 1.708791 -2.944889 ESP Fit Center 1628 is at 1.667730 1.298367 -2.944889 ESP Fit Center 1629 is at 1.740099 0.887942 -2.944889 ESP Fit Center 1630 is at 2.867730 2.119215 -3.121690 ESP Fit Center 1631 is at 2.457306 2.009242 -3.121690 ESP Fit Center 1632 is at 2.156855 1.708791 -3.121690 ESP Fit Center 1633 is at 3.244053 3.107324 0.701858 ESP Fit Center 1634 is at 2.827524 3.218932 0.701858 ESP Fit Center 1635 is at 2.410996 3.107324 0.701858 ESP Fit Center 1636 is at 3.744556 3.155357 0.473114 ESP Fit Center 1637 is at 3.426074 3.422595 0.473114 ESP Fit Center 1638 is at 3.035399 3.564789 0.473114 ESP Fit Center 1639 is at 2.619650 3.564789 0.473114 ESP Fit Center 1640 is at 2.228974 3.422595 0.473114 ESP Fit Center 1641 is at 4.090344 3.197440 0.169098 ESP Fit Center 1642 is at 3.810546 3.520343 0.169098 ESP Fit Center 1643 is at 3.451111 3.751339 0.169098 ESP Fit Center 1644 is at 3.041155 3.871713 0.169098 ESP Fit Center 1645 is at 2.613893 3.871713 0.169098 ESP Fit Center 1646 is at 2.203938 3.751339 0.169098 ESP Fit Center 1647 is at 4.359239 3.189781 -0.194946 ESP Fit Center 1648 is at 4.122343 3.532985 -0.194946 ESP Fit Center 1649 is at 3.810197 3.809522 -0.194946 ESP Fit Center 1650 is at 3.440941 4.003323 -0.194946 ESP Fit Center 1651 is at 3.036036 4.103123 -0.194946 ESP Fit Center 1652 is at 2.619013 4.103123 -0.194946 ESP Fit Center 1653 is at 2.214107 4.003323 -0.194946 ESP Fit Center 1654 is at 4.514013 3.198046 -0.600762 ESP Fit Center 1655 is at 4.291005 3.552962 -0.600762 ESP Fit Center 1656 is at 3.994611 3.849356 -0.600762 ESP Fit Center 1657 is at 3.639695 4.072364 -0.600762 ESP Fit Center 1658 is at 3.244053 4.210805 -0.600762 ESP Fit Center 1659 is at 2.827524 4.257737 -0.600762 ESP Fit Center 1660 is at 2.410996 4.210805 -0.600762 ESP Fit Center 1661 is at 2.015354 4.072364 -0.600762 ESP Fit Center 1662 is at 4.570069 3.192062 -1.028002 ESP Fit Center 1663 is at 4.356023 3.547810 -1.028002 ESP Fit Center 1664 is at 4.070506 3.849226 -1.028002 ESP Fit Center 1665 is at 3.726868 4.082218 -1.028002 ESP Fit Center 1666 is at 3.341179 4.235891 -1.028002 ESP Fit Center 1667 is at 2.931471 4.303059 -1.028002 ESP Fit Center 1668 is at 2.516903 4.280582 -1.028002 ESP Fit Center 1669 is at 2.116859 4.169511 -1.028002 ESP Fit Center 1670 is at 1.750045 3.975038 -1.028002 ESP Fit Center 1671 is at 4.652454 2.802404 -1.455242 ESP Fit Center 1672 is at 4.514013 3.198046 -1.455242 ESP Fit Center 1673 is at 4.291005 3.552962 -1.455242 ESP Fit Center 1674 is at 3.994611 3.849356 -1.455242 ESP Fit Center 1675 is at 3.639695 4.072364 -1.455242 ESP Fit Center 1676 is at 3.244053 4.210805 -1.455242 ESP Fit Center 1677 is at 2.827524 4.257737 -1.455242 ESP Fit Center 1678 is at 2.410996 4.210805 -1.455242 ESP Fit Center 1679 is at 2.015354 4.072364 -1.455242 ESP Fit Center 1680 is at 1.660438 3.849356 -1.455242 ESP Fit Center 1681 is at 4.507118 2.799858 -1.861059 ESP Fit Center 1682 is at 4.359239 3.189781 -1.861059 ESP Fit Center 1683 is at 4.122343 3.532985 -1.861059 ESP Fit Center 1684 is at 3.810197 3.809522 -1.861059 ESP Fit Center 1685 is at 3.440941 4.003323 -1.861059 ESP Fit Center 1686 is at 3.036036 4.103123 -1.861059 ESP Fit Center 1687 is at 2.619013 4.103123 -1.861059 ESP Fit Center 1688 is at 2.214107 4.003323 -1.861059 ESP Fit Center 1689 is at 1.844852 3.809522 -1.861059 ESP Fit Center 1690 is at 1.532705 3.532985 -1.861059 ESP Fit Center 1691 is at 4.267835 2.808789 -2.225103 ESP Fit Center 1692 is at 4.090344 3.197440 -2.225103 ESP Fit Center 1693 is at 3.810546 3.520343 -2.225103 ESP Fit Center 1694 is at 3.451111 3.751339 -2.225103 ESP Fit Center 1695 is at 3.041155 3.871713 -2.225103 ESP Fit Center 1696 is at 2.613893 3.871713 -2.225103 ESP Fit Center 1697 is at 2.203938 3.751339 -2.225103 ESP Fit Center 1698 is at 1.844502 3.520343 -2.225103 ESP Fit Center 1699 is at 1.564705 3.197440 -2.225103 ESP Fit Center 1700 is at 3.952431 2.795308 -2.529119 ESP Fit Center 1701 is at 3.744556 3.155357 -2.529119 ESP Fit Center 1702 is at 3.426074 3.422595 -2.529119 ESP Fit Center 1703 is at 3.035399 3.564789 -2.529119 ESP Fit Center 1704 is at 2.619650 3.564789 -2.529119 ESP Fit Center 1705 is at 2.228974 3.422595 -2.529119 ESP Fit Center 1706 is at 1.910492 3.155357 -2.529119 ESP Fit Center 1707 is at 1.702618 2.795308 -2.529119 ESP Fit Center 1708 is at 3.548973 2.802404 -2.757863 ESP Fit Center 1709 is at 3.244053 3.107324 -2.757863 ESP Fit Center 1710 is at 2.827524 3.218932 -2.757863 ESP Fit Center 1711 is at 2.410996 3.107324 -2.757863 ESP Fit Center 1712 is at 2.106076 2.802404 -2.757863 ESP Fit Center 1713 is at 3.041144 2.755876 -2.899864 ESP Fit Center 1714 is at 2.613904 2.755876 -2.899864 ESP Fit Center 1715 is at 4.070719 -0.886452 -1.339176 ESP Fit Center 1716 is at 4.425636 -0.663443 -1.339176 ESP Fit Center 1717 is at 4.722029 -0.367050 -1.339176 ESP Fit Center 1718 is at 4.945038 -0.012133 -1.339176 ESP Fit Center 1719 is at 5.083479 0.383509 -1.339176 ESP Fit Center 1720 is at 5.178549 0.800037 -1.766417 ESP Fit Center 1721 is at 5.133660 1.212780 -1.766417 ESP Fit Center 1722 is at 4.157893 -0.896306 -1.766417 ESP Fit Center 1723 is at 4.501531 -0.663314 -1.766417 ESP Fit Center 1724 is at 4.787048 -0.361897 -1.766417 ESP Fit Center 1725 is at 5.001094 -0.006150 -1.766417 ESP Fit Center 1726 is at 5.133660 0.387294 -1.766417 ESP Fit Center 1727 is at 5.130411 0.800037 -2.193657 ESP Fit Center 1728 is at 5.083479 1.216565 -2.193657 ESP Fit Center 1729 is at 4.945038 1.612207 -2.193657 ESP Fit Center 1730 is at 3.675077 -1.024893 -2.193657 ESP Fit Center 1731 is at 4.070719 -0.886452 -2.193657 ESP Fit Center 1732 is at 4.425636 -0.663443 -2.193657 ESP Fit Center 1733 is at 4.722029 -0.367050 -2.193657 ESP Fit Center 1734 is at 4.945038 -0.012133 -2.193657 ESP Fit Center 1735 is at 5.083479 0.383509 -2.193657 ESP Fit Center 1736 is at 4.988409 0.800037 -2.599473 ESP Fit Center 1737 is at 4.938143 1.214020 -2.599473 ESP Fit Center 1738 is at 4.790264 1.603943 -2.599473 ESP Fit Center 1739 is at 4.553368 1.947147 -2.599473 ESP Fit Center 1740 is at 3.050037 -0.917211 -2.599473 ESP Fit Center 1741 is at 3.467061 -0.917211 -2.599473 ESP Fit Center 1742 is at 3.871966 -0.817410 -2.599473 ESP Fit Center 1743 is at 4.241222 -0.623610 -2.599473 ESP Fit Center 1744 is at 4.553368 -0.347072 -2.599473 ESP Fit Center 1745 is at 4.790264 -0.003869 -2.599473 ESP Fit Center 1746 is at 4.938143 0.386054 -2.599473 ESP Fit Center 1747 is at 4.759665 0.800037 -2.963517 ESP Fit Center 1748 is at 4.698860 1.222950 -2.963517 ESP Fit Center 1749 is at 4.521368 1.611602 -2.963517 ESP Fit Center 1750 is at 4.241571 1.934505 -2.963517 ESP Fit Center 1751 is at 3.882135 2.165501 -2.963517 ESP Fit Center 1752 is at 1.757433 0.800037 -2.963517 ESP Fit Center 1753 is at 1.818238 0.377124 -2.963517 ESP Fit Center 1754 is at 2.634963 -0.565426 -2.963517 ESP Fit Center 1755 is at 3.044918 -0.685800 -2.963517 ESP Fit Center 1756 is at 3.472180 -0.685800 -2.963517 ESP Fit Center 1757 is at 3.882135 -0.565426 -2.963517 ESP Fit Center 1758 is at 4.241571 -0.334431 -2.963517 ESP Fit Center 1759 is at 4.521368 -0.011528 -2.963517 ESP Fit Center 1760 is at 4.698860 0.377124 -2.963517 ESP Fit Center 1761 is at 4.455649 0.800037 -3.267533 ESP Fit Center 1762 is at 4.383455 1.209470 -3.267533 ESP Fit Center 1763 is at 4.175581 1.569518 -3.267533 ESP Fit Center 1764 is at 3.857099 1.836756 -3.267533 ESP Fit Center 1765 is at 3.466423 1.978951 -3.267533 ESP Fit Center 1766 is at 3.050675 1.978951 -3.267533 ESP Fit Center 1767 is at 2.659999 1.836756 -3.267533 ESP Fit Center 1768 is at 2.341517 1.569518 -3.267533 ESP Fit Center 1769 is at 2.133643 1.209470 -3.267533 ESP Fit Center 1770 is at 2.061449 0.800037 -3.267533 ESP Fit Center 1771 is at 2.133643 0.390605 -3.267533 ESP Fit Center 1772 is at 2.341517 0.030556 -3.267533 ESP Fit Center 1773 is at 2.659999 -0.236682 -3.267533 ESP Fit Center 1774 is at 3.050675 -0.378877 -3.267533 ESP Fit Center 1775 is at 3.466423 -0.378877 -3.267533 ESP Fit Center 1776 is at 3.857099 -0.236682 -3.267533 ESP Fit Center 1777 is at 4.175581 0.030556 -3.267533 ESP Fit Center 1778 is at 4.383455 0.390605 -3.267533 ESP Fit Center 1779 is at 4.091606 0.800037 -3.496277 ESP Fit Center 1780 is at 3.979997 1.216565 -3.496277 ESP Fit Center 1781 is at 3.675077 1.521485 -3.496277 ESP Fit Center 1782 is at 3.258549 1.633094 -3.496277 ESP Fit Center 1783 is at 2.842021 1.521485 -3.496277 ESP Fit Center 1784 is at 2.537101 1.216565 -3.496277 ESP Fit Center 1785 is at 2.425492 0.800037 -3.496277 ESP Fit Center 1786 is at 2.537101 0.383509 -3.496277 ESP Fit Center 1787 is at 2.842021 0.078589 -3.496277 ESP Fit Center 1788 is at 3.258549 -0.033020 -3.496277 ESP Fit Center 1789 is at 3.675077 0.078589 -3.496277 ESP Fit Center 1790 is at 3.979997 0.383509 -3.496277 ESP Fit Center 1791 is at 3.685789 0.800037 -3.638278 ESP Fit Center 1792 is at 3.472169 1.170038 -3.638278 ESP Fit Center 1793 is at 3.044929 1.170038 -3.638278 ESP Fit Center 1794 is at 2.831309 0.800037 -3.638278 ESP Fit Center 1795 is at 3.044929 0.430036 -3.638278 ESP Fit Center 1796 is at 3.472169 0.430036 -3.638278 ESP Fit Center 1797 is at 3.258549 0.800037 -3.686417 ESP Fit Center 1798 is at 3.553933 1.066478 1.879809 ESP Fit Center 1799 is at 3.981173 1.066478 1.831670 ESP Fit Center 1800 is at 3.767553 1.436479 1.831670 ESP Fit Center 1801 is at 3.340313 1.436479 1.831670 ESP Fit Center 1802 is at 3.767553 0.696477 1.831670 ESP Fit Center 1803 is at 4.386990 1.066478 1.689669 ESP Fit Center 1804 is at 4.275381 1.483006 1.689669 ESP Fit Center 1805 is at 3.970461 1.787926 1.689669 ESP Fit Center 1806 is at 3.553933 1.899535 1.689669 ESP Fit Center 1807 is at 3.137405 1.787926 1.689669 ESP Fit Center 1808 is at 2.832485 1.483006 1.689669 ESP Fit Center 1809 is at 3.970461 0.345030 1.689669 ESP Fit Center 1810 is at 4.275381 0.649950 1.689669 ESP Fit Center 1811 is at 4.751033 1.066478 1.460925 ESP Fit Center 1812 is at 4.678839 1.475910 1.460925 ESP Fit Center 1813 is at 4.470965 1.835959 1.460925 ESP Fit Center 1814 is at 4.152483 2.103197 1.460925 ESP Fit Center 1815 is at 3.761807 2.245392 1.460925 ESP Fit Center 1816 is at 3.346059 2.245392 1.460925 ESP Fit Center 1817 is at 2.955383 2.103197 1.460925 ESP Fit Center 1818 is at 4.152483 0.029759 1.460925 ESP Fit Center 1819 is at 4.470965 0.296997 1.460925 ESP Fit Center 1820 is at 4.678839 0.657046 1.460925 ESP Fit Center 1821 is at 5.055050 1.066478 1.156909 ESP Fit Center 1822 is at 4.994244 1.489391 1.156909 ESP Fit Center 1823 is at 4.816753 1.878043 1.156909 ESP Fit Center 1824 is at 4.536955 2.200946 1.156909 ESP Fit Center 1825 is at 4.177519 2.431942 1.156909 ESP Fit Center 1826 is at 3.767564 2.552315 1.156909 ESP Fit Center 1827 is at 3.340302 2.552315 1.156909 ESP Fit Center 1828 is at 4.177519 -0.298986 1.156909 ESP Fit Center 1829 is at 4.536955 -0.067990 1.156909 ESP Fit Center 1830 is at 4.816753 0.254913 1.156909 ESP Fit Center 1831 is at 4.994244 0.643565 1.156909 ESP Fit Center 1832 is at 5.283793 1.066478 0.792866 ESP Fit Center 1833 is at 5.233527 1.480461 0.792866 ESP Fit Center 1834 is at 5.085648 1.870384 0.792866 ESP Fit Center 1835 is at 4.848752 2.213588 0.792866 ESP Fit Center 1836 is at 4.536606 2.490125 0.792866 ESP Fit Center 1837 is at 4.167350 2.683925 0.792866 ESP Fit Center 1838 is at 3.762445 2.783726 0.792866 ESP Fit Center 1839 is at 4.167350 -0.550969 0.792866 ESP Fit Center 1840 is at 4.536606 -0.357169 0.792866 ESP Fit Center 1841 is at 4.848752 -0.080632 0.792866 ESP Fit Center 1842 is at 5.085648 0.262572 0.792866 ESP Fit Center 1843 is at 5.233527 0.652495 0.792866 ESP Fit Center 1844 is at 5.425795 1.066478 0.387049 ESP Fit Center 1845 is at 5.378863 1.483006 0.387049 ESP Fit Center 1846 is at 5.240422 1.878648 0.387049 ESP Fit Center 1847 is at 5.017413 2.233565 0.387049 ESP Fit Center 1848 is at 4.721020 2.529958 0.387049 ESP Fit Center 1849 is at 4.366103 2.752967 0.387049 ESP Fit Center 1850 is at 4.366103 -0.620011 0.387049 ESP Fit Center 1851 is at 4.721020 -0.397002 0.387049 ESP Fit Center 1852 is at 5.017413 -0.100609 0.387049 ESP Fit Center 1853 is at 5.240422 0.254308 0.387049 ESP Fit Center 1854 is at 5.378863 0.649950 0.387049 ESP Fit Center 1855 is at 5.473933 1.066478 -0.040191 ESP Fit Center 1856 is at 5.429045 1.479221 -0.040191 ESP Fit Center 1857 is at 5.296478 1.872665 -0.040191 ESP Fit Center 1858 is at 5.082432 2.228412 -0.040191 ESP Fit Center 1859 is at 4.796915 2.529829 -0.040191 ESP Fit Center 1860 is at 4.453277 -0.629865 -0.040191 ESP Fit Center 1861 is at 4.796915 -0.396873 -0.040191 ESP Fit Center 1862 is at 5.082432 -0.095457 -0.040191 ESP Fit Center 1863 is at 5.296478 0.260291 -0.040191 ESP Fit Center 1864 is at 5.429045 0.653735 -0.040191 ESP Fit Center 1865 is at 5.425795 1.066478 -0.467431 ESP Fit Center 1866 is at 5.378863 1.483006 -0.467431 ESP Fit Center 1867 is at 5.240422 1.878648 -0.467431 ESP Fit Center 1868 is at 4.366103 -0.620011 -0.467431 ESP Fit Center 1869 is at 4.721020 -0.397002 -0.467431 ESP Fit Center 1870 is at 5.017413 -0.100609 -0.467431 ESP Fit Center 1871 is at 5.240422 0.254308 -0.467431 ESP Fit Center 1872 is at 5.378863 0.649950 -0.467431 ESP Fit Center 1873 is at 5.283793 1.066478 -0.873248 ESP Fit Center 1874 is at 4.848752 -0.080632 -0.873248 ESP Fit Center 1875 is at 5.085648 0.262572 -0.873248 ESP Fit Center 1876 is at 5.233527 0.652495 -0.873248 ESP Fit Center 1877 is at 0.767322 0.865298 -2.663327 ESP Fit Center 1878 is at 1.370704 1.221753 -2.776449 ESP Fit Center 1879 is at 1.164905 0.865298 -2.776449 ESP Fit Center 1880 is at 0.243844 -2.618367 1.601335 ESP Fit Center 1881 is at 0.620241 -2.790261 1.601335 ESP Fit Center 1882 is at 1.022367 -2.887816 1.601335 ESP Fit Center 1883 is at 0.241366 -2.896801 1.272382 ESP Fit Center 1884 is at 0.622670 -3.050022 1.272382 ESP Fit Center 1885 is at 1.024384 -3.136598 1.272382 ESP Fit Center 1886 is at 1.434951 -3.154039 1.272382 ESP Fit Center 1887 is at 1.842560 -3.101842 1.272382 ESP Fit Center 1888 is at 0.142787 -3.067617 0.911732 ESP Fit Center 1889 is at 0.522580 -3.224933 0.911732 ESP Fit Center 1890 is at 0.922306 -3.320898 0.911732 ESP Fit Center 1891 is at 1.332124 -3.353152 0.911732 ESP Fit Center 1892 is at 1.741941 -3.320898 0.911732 ESP Fit Center 1893 is at 2.141668 -3.224933 0.911732 ESP Fit Center 1894 is at 2.521461 -3.067617 0.911732 ESP Fit Center 1895 is at 2.871968 -2.852826 0.911732 ESP Fit Center 1896 is at 4.095464 -0.733412 0.526726 ESP Fit Center 1897 is at 0.322562 -3.305732 0.526726 ESP Fit Center 1898 is at 0.717223 -3.427469 0.526726 ESP Fit Center 1899 is at 1.125619 -3.489025 0.526726 ESP Fit Center 1900 is at 1.538628 -3.489025 0.526726 ESP Fit Center 1901 is at 1.947025 -3.427469 0.526726 ESP Fit Center 1902 is at 2.341685 -3.305732 0.526726 ESP Fit Center 1903 is at 2.713794 -3.126534 0.526726 ESP Fit Center 1904 is at 3.055038 -2.893878 0.526726 ESP Fit Center 1905 is at 3.357795 -2.612960 0.526726 ESP Fit Center 1906 is at 3.615302 -2.290056 0.526726 ESP Fit Center 1907 is at 3.821807 -1.932380 0.526726 ESP Fit Center 1908 is at 3.972696 -1.547920 0.526726 ESP Fit Center 1909 is at 0.411693 -3.431414 0.125203 ESP Fit Center 1910 is at 0.814334 -3.536678 0.125203 ESP Fit Center 1911 is at 2.447040 -3.357029 0.125203 ESP Fit Center 1912 is at 2.817161 -3.166737 0.125203 ESP Fit Center 1913 is at 3.155631 -2.924583 0.125203 ESP Fit Center 1914 is at 3.455235 -2.635728 0.125203 ESP Fit Center 1915 is at 3.709589 -2.306328 0.125203 ESP Fit Center 1916 is at 3.913272 -1.943404 0.125203 ESP Fit Center 1917 is at 4.061942 -1.554692 0.125203 ESP Fit Center 1918 is at 4.152431 -1.148475 0.125203 ESP Fit Center 1919 is at 4.212124 -0.733412 -0.284664 ESP Fit Center 1920 is at 3.218123 -2.909970 -0.284664 ESP Fit Center 1921 is at 3.508683 -2.619411 -0.284664 ESP Fit Center 1922 is at 3.754934 -2.290457 -0.284664 ESP Fit Center 1923 is at 3.951864 -1.929807 -0.284664 ESP Fit Center 1924 is at 4.095464 -1.544801 -0.284664 ESP Fit Center 1925 is at 4.182809 -1.143278 -0.284664 ESP Fit Center 1926 is at 4.182809 -0.733412 -0.694530 ESP Fit Center 1927 is at 3.709589 -2.306328 -0.694530 ESP Fit Center 1928 is at 3.913272 -1.943404 -0.694530 ESP Fit Center 1929 is at 4.061942 -1.554692 -0.694530 ESP Fit Center 1930 is at 4.152431 -1.148475 -0.694530 ESP Fit Center 1931 is at 3.821807 -1.932380 -1.096053 ESP Fit Center 1932 is at 3.972696 -1.547920 -1.096053 ESP Fit Center 1933 is at 4.064599 -1.145266 -1.096053 ESP Fit Center 1934 is at 3.823645 -1.542956 -1.481059 ESP Fit Center 1935 is at 3.919611 -1.143229 -1.481059 ESP Fit Center 1936 is at 3.616537 -1.540546 -1.841709 ESP Fit Center 1937 is at 3.720084 -1.142869 -1.841709 ESP Fit Center 1938 is at -0.378767 0.612048 -2.170662 ESP Fit Center 1939 is at 3.469349 -1.145328 -2.170662 ESP Fit Center 1940 is at 0.156223 0.741122 -2.461222 ESP Fit Center 1941 is at -0.142410 0.442489 -2.461222 ESP Fit Center 1942 is at -0.367103 0.084893 -2.461222 ESP Fit Center 1943 is at -0.506589 -0.313737 -2.461222 ESP Fit Center 1944 is at 0.810701 0.733732 -2.707474 ESP Fit Center 1945 is at 0.434206 0.538648 -2.707474 ESP Fit Center 1946 is at 0.124306 0.249221 -2.707474 ESP Fit Center 1947 is at -0.096016 -0.113083 -2.707474 ESP Fit Center 1948 is at -0.210419 -0.521394 -2.707474 ESP Fit Center 1949 is at -0.210419 -0.945429 -2.707474 ESP Fit Center 1950 is at 2.528519 -0.733412 -2.904404 ESP Fit Center 1951 is at 1.539876 0.444808 -2.904404 ESP Fit Center 1952 is at 1.124372 0.444808 -2.904404 ESP Fit Center 1953 is at 0.733926 0.302697 -2.904404 ESP Fit Center 1954 is at 0.415632 0.035616 -2.904404 ESP Fit Center 1955 is at 0.207880 -0.324220 -2.904404 ESP Fit Center 1956 is at 0.135729 -0.733412 -2.904404 ESP Fit Center 1957 is at 2.034808 -0.327717 -3.048003 ESP Fit Center 1958 is at 1.737819 -0.030727 -3.048003 ESP Fit Center 1959 is at 1.332124 0.077978 -3.048003 ESP Fit Center 1960 is at 0.926429 -0.030727 -3.048003 ESP Fit Center 1961 is at 0.629440 -0.327717 -3.048003 ESP Fit Center 1962 is at 0.520734 -0.733412 -3.048003 ESP Fit Center 1963 is at 1.537057 -0.378457 -3.135349 ESP Fit Center 1964 is at 1.127190 -0.378457 -3.135349 ESP Fit Center 1965 is at -0.144610 -2.754494 1.378583 ESP Fit Center 1966 is at -0.142983 -2.994891 1.035892 ESP Fit Center 1967 is at -0.358668 -3.151404 0.656741 ESP Fit Center 1968 is at 0.069599 -3.171805 0.656741 ESP Fit Center 1969 is at -0.143750 -3.280256 0.252648 ESP Fit Center 1970 is at -0.454466 -3.282636 -0.164108 ESP Fit Center 1971 is at -0.037711 -3.319097 -0.164108 ESP Fit Center 1972 is at -0.637711 0.120133 -2.242569 ESP Fit Center 1973 is at -1.165342 -0.508673 -2.242569 ESP Fit Center 1974 is at -1.237711 -0.919097 -2.242569 ESP Fit Center 1975 is at -1.165342 -1.329522 -2.242569 ESP Fit Center 1976 is at -0.748586 -0.508673 -2.419370 ESP Fit Center 1977 is at -0.858559 -0.919097 -2.419370 ESP Fit Center 1978 is at -0.748586 -1.329522 -2.419370 ESP Fit Center 1979 is at 0.537470 -3.557869 -0.055523 ESP Fit Center 1980 is at 0.918572 -3.722261 -0.055523 ESP Fit Center 1981 is at 1.327312 -3.794333 -0.055523 ESP Fit Center 1982 is at 1.741656 -3.770200 -0.055523 ESP Fit Center 1983 is at 2.139265 -3.651163 -0.055523 ESP Fit Center 1984 is at 2.498705 -3.443640 -0.055523 ESP Fit Center 1985 is at 0.089532 -3.499927 -0.406970 ESP Fit Center 1986 is at 0.428666 -3.746323 -0.406970 ESP Fit Center 1987 is at 0.811619 -3.916824 -0.406970 ESP Fit Center 1988 is at 1.221652 -4.003980 -0.406970 ESP Fit Center 1989 is at 1.640846 -4.003980 -0.406970 ESP Fit Center 1990 is at 2.050880 -3.916824 -0.406970 ESP Fit Center 1991 is at 2.433832 -3.746323 -0.406970 ESP Fit Center 1992 is at 2.772967 -3.499927 -0.406970 ESP Fit Center 1993 is at 3.053463 -3.188405 -0.406970 ESP Fit Center 1994 is at -0.092205 -3.533252 -0.792419 ESP Fit Center 1995 is at 0.234279 -3.801191 -0.792419 ESP Fit Center 1996 is at 0.606762 -4.000287 -0.792419 ESP Fit Center 1997 is at 1.010929 -4.122890 -0.792419 ESP Fit Center 1998 is at 1.431249 -4.164288 -0.792419 ESP Fit Center 1999 is at 1.851569 -4.122890 -0.792419 ESP Fit Center 2000 is at 2.255737 -4.000287 -0.792419 ESP Fit Center 2001 is at 2.628220 -3.801191 -0.792419 ESP Fit Center 2002 is at 2.954703 -3.533252 -0.792419 ESP Fit Center 2003 is at 3.222642 -3.206768 -0.792419 ESP Fit Center 2004 is at 3.421738 -2.834286 -0.792419 ESP Fit Center 2005 is at -0.321999 -3.388568 -1.198743 ESP Fit Center 2006 is at -0.029381 -3.695456 -1.198743 ESP Fit Center 2007 is at 0.316027 -3.941420 -1.198743 ESP Fit Center 2008 is at 0.701742 -4.117570 -1.198743 ESP Fit Center 2009 is at 1.113824 -4.217540 -1.198743 ESP Fit Center 2010 is at 1.537378 -4.237716 -1.198743 ESP Fit Center 2011 is at 1.957097 -4.177370 -1.198743 ESP Fit Center 2012 is at 2.357809 -4.038682 -1.198743 ESP Fit Center 2013 is at 2.725034 -3.826665 -1.198743 ESP Fit Center 2014 is at 3.045498 -3.548981 -1.198743 ESP Fit Center 2015 is at 3.307619 -3.215668 -1.198743 ESP Fit Center 2016 is at 3.501923 -2.838771 -1.198743 ESP Fit Center 2017 is at 3.621387 -2.431913 -1.198743 ESP Fit Center 2018 is at 3.661694 -2.009798 -1.612105 ESP Fit Center 2019 is at -0.321999 -3.388568 -1.612105 ESP Fit Center 2020 is at -0.029381 -3.695456 -1.612105 ESP Fit Center 2021 is at 0.316027 -3.941420 -1.612105 ESP Fit Center 2022 is at 0.701742 -4.117570 -1.612105 ESP Fit Center 2023 is at 1.113824 -4.217540 -1.612105 ESP Fit Center 2024 is at 1.537378 -4.237716 -1.612105 ESP Fit Center 2025 is at 1.957097 -4.177370 -1.612105 ESP Fit Center 2026 is at 2.357809 -4.038682 -1.612105 ESP Fit Center 2027 is at 2.725034 -3.826665 -1.612105 ESP Fit Center 2028 is at 3.045498 -3.548981 -1.612105 ESP Fit Center 2029 is at 3.307619 -3.215668 -1.612105 ESP Fit Center 2030 is at 3.501923 -2.838771 -1.612105 ESP Fit Center 2031 is at 3.621387 -2.431913 -1.612105 ESP Fit Center 2032 is at 3.585739 -2.009798 -2.018429 ESP Fit Center 2033 is at 3.544341 -1.589478 -2.018429 ESP Fit Center 2034 is at -0.559239 -2.834286 -2.018429 ESP Fit Center 2035 is at -0.360143 -3.206768 -2.018429 ESP Fit Center 2036 is at -0.092205 -3.533252 -2.018429 ESP Fit Center 2037 is at 0.234279 -3.801191 -2.018429 ESP Fit Center 2038 is at 0.606762 -4.000287 -2.018429 ESP Fit Center 2039 is at 1.010929 -4.122890 -2.018429 ESP Fit Center 2040 is at 1.431249 -4.164288 -2.018429 ESP Fit Center 2041 is at 1.851569 -4.122890 -2.018429 ESP Fit Center 2042 is at 2.255737 -4.000287 -2.018429 ESP Fit Center 2043 is at 2.628220 -3.801191 -2.018429 ESP Fit Center 2044 is at 2.954703 -3.533252 -2.018429 ESP Fit Center 2045 is at 3.222642 -3.206768 -2.018429 ESP Fit Center 2046 is at 3.421738 -2.834286 -2.018429 ESP Fit Center 2047 is at 3.544341 -2.430118 -2.018429 ESP Fit Center 2048 is at 3.436415 -2.009798 -2.403878 ESP Fit Center 2049 is at 3.392597 -1.592901 -2.403878 ESP Fit Center 2050 is at 3.263059 -1.194224 -2.403878 ESP Fit Center 2051 is at -0.573916 -2.009798 -2.403878 ESP Fit Center 2052 is at -0.530099 -2.426696 -2.403878 ESP Fit Center 2053 is at -0.400561 -2.825373 -2.403878 ESP Fit Center 2054 is at -0.190964 -3.188405 -2.403878 ESP Fit Center 2055 is at 0.089532 -3.499927 -2.403878 ESP Fit Center 2056 is at 0.428666 -3.746323 -2.403878 ESP Fit Center 2057 is at 0.811619 -3.916824 -2.403878 ESP Fit Center 2058 is at 1.221652 -4.003980 -2.403878 ESP Fit Center 2059 is at 1.640846 -4.003980 -2.403878 ESP Fit Center 2060 is at 2.050880 -3.916824 -2.403878 ESP Fit Center 2061 is at 2.433832 -3.746323 -2.403878 ESP Fit Center 2062 is at 2.772967 -3.499927 -2.403878 ESP Fit Center 2063 is at 3.053463 -3.188405 -2.403878 ESP Fit Center 2064 is at 3.263059 -2.825373 -2.403878 ESP Fit Center 2065 is at 3.392597 -2.426696 -2.403878 ESP Fit Center 2066 is at 3.218808 -2.009798 -2.755326 ESP Fit Center 2067 is at 3.170624 -1.597559 -2.755326 ESP Fit Center 2068 is at 3.028670 -1.207543 -2.755326 ESP Fit Center 2069 is at -0.248506 -1.398417 -2.755326 ESP Fit Center 2070 is at -0.344222 -1.802275 -2.755326 ESP Fit Center 2071 is at -0.344222 -2.217321 -2.755326 ESP Fit Center 2072 is at -0.248506 -2.621179 -2.755326 ESP Fit Center 2073 is at -0.062234 -2.992078 -2.755326 ESP Fit Center 2074 is at 0.204552 -3.310021 -2.755326 ESP Fit Center 2075 is at 0.537470 -3.557869 -2.755326 ESP Fit Center 2076 is at 0.918572 -3.722261 -2.755326 ESP Fit Center 2077 is at 1.327312 -3.794333 -2.755326 ESP Fit Center 2078 is at 1.741656 -3.770200 -2.755326 ESP Fit Center 2079 is at 2.139265 -3.651163 -2.755326 ESP Fit Center 2080 is at 2.498705 -3.443640 -2.755326 ESP Fit Center 2081 is at 2.800599 -3.158819 -2.755326 ESP Fit Center 2082 is at 3.028670 -2.812053 -2.755326 ESP Fit Center 2083 is at 3.170624 -2.422038 -2.755326 ESP Fit Center 2084 is at 2.940328 -2.009798 -3.060804 ESP Fit Center 2085 is at 2.879199 -1.584642 -3.060804 ESP Fit Center 2086 is at 2.700767 -1.193929 -3.060804 ESP Fit Center 2087 is at 2.419485 -0.869313 -3.060804 ESP Fit Center 2088 is at 0.443013 -0.869313 -3.060804 ESP Fit Center 2089 is at 0.161732 -1.193929 -3.060804 ESP Fit Center 2090 is at -0.016701 -1.584642 -3.060804 ESP Fit Center 2091 is at -0.077829 -2.009798 -3.060804 ESP Fit Center 2092 is at -0.016701 -2.434955 -3.060804 ESP Fit Center 2093 is at 0.161732 -2.825668 -3.060804 ESP Fit Center 2094 is at 0.443013 -3.150283 -3.060804 ESP Fit Center 2095 is at 0.804356 -3.382504 -3.060804 ESP Fit Center 2096 is at 1.216485 -3.503516 -3.060804 ESP Fit Center 2097 is at 1.646014 -3.503516 -3.060804 ESP Fit Center 2098 is at 2.058143 -3.382504 -3.060804 ESP Fit Center 2099 is at 2.419485 -3.150283 -3.060804 ESP Fit Center 2100 is at 2.700767 -2.825668 -3.060804 ESP Fit Center 2101 is at 2.879199 -2.434955 -3.060804 ESP Fit Center 2102 is at 2.610457 -2.009798 -3.309911 ESP Fit Center 2103 is at 2.530828 -1.583819 -3.309911 ESP Fit Center 2104 is at 2.302695 -1.215371 -3.309911 ESP Fit Center 2105 is at 1.956868 -0.954214 -3.309911 ESP Fit Center 2106 is at 1.540053 -0.835620 -3.309911 ESP Fit Center 2107 is at 1.108544 -0.875606 -3.309911 ESP Fit Center 2108 is at 0.720618 -1.068770 -3.309911 ESP Fit Center 2109 is at 0.428666 -1.389025 -3.309911 ESP Fit Center 2110 is at 0.272120 -1.793119 -3.309911 ESP Fit Center 2111 is at 0.272120 -2.226477 -3.309911 ESP Fit Center 2112 is at 0.428666 -2.630571 -3.309911 ESP Fit Center 2113 is at 0.720618 -2.950827 -3.309911 ESP Fit Center 2114 is at 1.108544 -3.143991 -3.309911 ESP Fit Center 2115 is at 1.540053 -3.183976 -3.309911 ESP Fit Center 2116 is at 1.956868 -3.065382 -3.309911 ESP Fit Center 2117 is at 2.302695 -2.804226 -3.309911 ESP Fit Center 2118 is at 2.530828 -2.435777 -3.309911 ESP Fit Center 2119 is at 2.240431 -2.009798 -3.494162 ESP Fit Center 2120 is at 2.132021 -1.605208 -3.494162 ESP Fit Center 2121 is at 1.835840 -1.309027 -3.494162 ESP Fit Center 2122 is at 1.431249 -1.200617 -3.494162 ESP Fit Center 2123 is at 1.026659 -1.309027 -3.494162 ESP Fit Center 2124 is at 0.730478 -1.605208 -3.494162 ESP Fit Center 2125 is at 0.622068 -2.009798 -3.494162 ESP Fit Center 2126 is at 0.730478 -2.414389 -3.494162 ESP Fit Center 2127 is at 1.026659 -2.710570 -3.494162 ESP Fit Center 2128 is at 1.431249 -2.818980 -3.494162 ESP Fit Center 2129 is at 1.835840 -2.710570 -3.494162 ESP Fit Center 2130 is at 2.132021 -2.414389 -3.494162 ESP Fit Center 2131 is at 1.842848 -2.009798 -3.607284 ESP Fit Center 2132 is at 1.637049 -1.653343 -3.607284 ESP Fit Center 2133 is at 1.225450 -1.653343 -3.607284 ESP Fit Center 2134 is at 1.019650 -2.009798 -3.607284 ESP Fit Center 2135 is at 1.225450 -2.366253 -3.607284 ESP Fit Center 2136 is at 1.637049 -2.366253 -3.607284 ESP Fit Center 2137 is at 1.431249 -2.009798 -3.645424 ESP Fit Center 2138 is at 2.591241 -2.199838 2.883583 ESP Fit Center 2139 is at 3.751906 -0.827132 2.578104 ESP Fit Center 2140 is at 3.703722 -0.414892 2.578104 ESP Fit Center 2141 is at 1.860410 -2.611666 2.578104 ESP Fit Center 2142 is at 2.274753 -2.587533 2.578104 ESP Fit Center 2143 is at 2.672363 -2.468497 2.578104 ESP Fit Center 2144 is at 3.031803 -2.260974 2.578104 ESP Fit Center 2145 is at 3.333696 -1.976152 2.578104 ESP Fit Center 2146 is at 3.561768 -1.629387 2.578104 ESP Fit Center 2147 is at 3.703722 -1.239371 2.578104 ESP Fit Center 2148 is at 3.969513 -0.827132 2.226657 ESP Fit Center 2149 is at 3.925695 -0.410234 2.226657 ESP Fit Center 2150 is at 3.796157 -0.011557 2.226657 ESP Fit Center 2151 is at 3.586560 0.351475 2.226657 ESP Fit Center 2152 is at 1.344717 -2.734158 2.226657 ESP Fit Center 2153 is at 1.754750 -2.821313 2.226657 ESP Fit Center 2154 is at 2.173944 -2.821313 2.226657 ESP Fit Center 2155 is at 2.583977 -2.734158 2.226657 ESP Fit Center 2156 is at 2.966930 -2.563656 2.226657 ESP Fit Center 2157 is at 3.306065 -2.317260 2.226657 ESP Fit Center 2158 is at 3.586560 -2.005739 2.226657 ESP Fit Center 2159 is at 3.796157 -1.642706 2.226657 ESP Fit Center 2160 is at 3.925695 -1.244029 2.226657 ESP Fit Center 2161 is at 4.118837 -0.827132 1.841208 ESP Fit Center 2162 is at 4.077439 -0.406812 1.841208 ESP Fit Center 2163 is at 3.954836 -0.002644 1.841208 ESP Fit Center 2164 is at 3.755740 0.369838 1.841208 ESP Fit Center 2165 is at 1.139860 -2.817621 1.841208 ESP Fit Center 2166 is at 1.544027 -2.940223 1.841208 ESP Fit Center 2167 is at 1.964347 -2.981621 1.841208 ESP Fit Center 2168 is at 2.384667 -2.940223 1.841208 ESP Fit Center 2169 is at 2.788835 -2.817621 1.841208 ESP Fit Center 2170 is at 3.161317 -2.618524 1.841208 ESP Fit Center 2171 is at 3.487801 -2.350586 1.841208 ESP Fit Center 2172 is at 3.755740 -2.024102 1.841208 ESP Fit Center 2173 is at 3.954836 -1.651619 1.841208 ESP Fit Center 2174 is at 4.077439 -1.247452 1.841208 ESP Fit Center 2175 is at 4.194792 -0.827132 1.434884 ESP Fit Center 2176 is at 4.154485 -0.405017 1.434884 ESP Fit Center 2177 is at 1.646922 -3.034874 1.434884 ESP Fit Center 2178 is at 2.070476 -3.055050 1.434884 ESP Fit Center 2179 is at 2.490194 -2.994704 1.434884 ESP Fit Center 2180 is at 2.890907 -2.856016 1.434884 ESP Fit Center 2181 is at 3.258132 -2.643998 1.434884 ESP Fit Center 2182 is at 3.578596 -2.366315 1.434884 ESP Fit Center 2183 is at 3.840717 -2.033001 1.434884 ESP Fit Center 2184 is at 4.035020 -1.656104 1.434884 ESP Fit Center 2185 is at 4.154485 -1.249246 1.434884 ESP Fit Center 2186 is at 4.194792 -0.827132 1.021521 ESP Fit Center 2187 is at 2.890907 -2.856016 1.021521 ESP Fit Center 2188 is at 3.258132 -2.643998 1.021521 ESP Fit Center 2189 is at 3.578596 -2.366315 1.021521 ESP Fit Center 2190 is at 3.840717 -2.033001 1.021521 ESP Fit Center 2191 is at 4.035020 -1.656104 1.021521 ESP Fit Center 2192 is at 4.154485 -1.249246 1.021521 ESP Fit Center 2193 is at 4.118837 -0.827132 0.615197 ESP Fit Center 2194 is at 3.755740 -2.024102 0.615197 ESP Fit Center 2195 is at 3.954836 -1.651619 0.615197 ESP Fit Center 2196 is at 4.077439 -1.247452 0.615197 ESP Fit Center 2197 is at 0.514649 0.096956 4.546173 ESP Fit Center 2198 is at 0.404676 -0.313469 4.546173 ESP Fit Center 2199 is at 1.017146 0.868301 4.369372 ESP Fit Center 2200 is at 0.625524 0.725762 4.369372 ESP Fit Center 2201 is at 0.306271 0.457877 4.369372 ESP Fit Center 2202 is at 0.097893 0.096956 4.369372 ESP Fit Center 2203 is at 0.025524 -0.313469 4.369372 ESP Fit Center 2204 is at 0.097893 -0.723893 4.369372 ESP Fit Center 2205 is at 0.306271 -1.084814 4.369372 ESP Fit Center 2206 is at 1.539394 1.196955 4.129418 ESP Fit Center 2207 is at 1.120247 1.225625 4.129418 ESP Fit Center 2208 is at 0.708909 1.140148 4.129418 ESP Fit Center 2209 is at 0.335885 0.946863 4.129418 ESP Fit Center 2210 is at 0.028842 0.660105 4.129418 ESP Fit Center 2211 is at -0.189449 0.301141 4.129418 ESP Fit Center 2212 is at -0.302797 -0.103406 4.129418 ESP Fit Center 2213 is at 0.708909 -1.767085 4.129418 ESP Fit Center 2214 is at 1.953719 1.374678 3.833601 ESP Fit Center 2215 is at -0.036136 1.023813 3.833601 ESP Fit Center 2216 is at -0.310526 0.696807 3.833601 ESP Fit Center 2217 is at -0.502107 0.315338 3.833601 ESP Fit Center 2218 is at 0.698234 -2.074739 3.833601 ESP Fit Center 2219 is at 1.118624 -2.148865 3.833601 ESP Fit Center 2220 is at 2.324955 1.450405 3.490911 ESP Fit Center 2221 is at -0.351525 1.040384 3.490911 ESP Fit Center 2222 is at -0.591771 0.695213 3.490911 ESP Fit Center 2223 is at 0.704553 -2.325579 3.490911 ESP Fit Center 2224 is at 1.120252 -2.389262 3.490911 ESP Fit Center 2225 is at 1.540261 -2.367961 3.490911 ESP Fit Center 2226 is at 2.857734 1.242841 3.111760 ESP Fit Center 2227 is at 2.533705 1.523614 3.111760 ESP Fit Center 2228 is at -0.779033 0.719952 3.111760 ESP Fit Center 2229 is at 0.904567 -2.545776 3.111760 ESP Fit Center 2230 is at 1.332834 -2.566176 3.111760 ESP Fit Center 2231 is at 1.757222 -2.505159 3.111760 ESP Fit Center 2232 is at 2.162394 -2.364927 3.111760 ESP Fit Center 2233 is at 3.438351 0.517019 2.707667 ESP Fit Center 2234 is at 3.254501 0.898789 2.707667 ESP Fit Center 2235 is at 3.005438 1.241595 2.707667 ESP Fit Center 2236 is at -0.903951 0.712032 2.707667 ESP Fit Center 2237 is at 1.119484 -2.674627 2.707667 ESP Fit Center 2238 is at 1.542790 -2.655617 2.707667 ESP Fit Center 2239 is at 1.955898 -2.561327 2.707667 ESP Fit Center 2240 is at 3.480786 0.507380 2.290911 ESP Fit Center 2241 is at 3.303985 0.886531 2.290911 ESP Fit Center 2242 is at 3.064031 1.229222 2.290911 ESP Fit Center 2243 is at 0.808768 -2.677007 2.290911 ESP Fit Center 2244 is at 1.225524 -2.713469 2.290911 ESP Fit Center 2245 is at 3.254501 0.898789 1.874156 ESP Fit Center 2246 is at 3.005438 1.241595 1.874156 ESP Fit Center 2247 is at 0.699587 -2.617748 1.874156 ESP Fit Center 2248 is at 1.462285 1.473521 3.902787 ESP Fit Center 2249 is at 1.045757 1.585129 3.902787 ESP Fit Center 2250 is at 0.629228 1.473521 3.902787 ESP Fit Center 2251 is at 1.962789 1.521554 3.674043 ESP Fit Center 2252 is at 1.644307 1.788792 3.674043 ESP Fit Center 2253 is at 1.253631 1.930986 3.674043 ESP Fit Center 2254 is at 0.837882 1.930986 3.674043 ESP Fit Center 2255 is at 0.447206 1.788792 3.674043 ESP Fit Center 2256 is at 0.128725 1.521554 3.674043 ESP Fit Center 2257 is at -0.079150 1.161505 3.674043 ESP Fit Center 2258 is at 2.308576 1.563637 3.370027 ESP Fit Center 2259 is at 2.028779 1.886540 3.370027 ESP Fit Center 2260 is at 1.669343 2.117536 3.370027 ESP Fit Center 2261 is at 1.259388 2.237909 3.370027 ESP Fit Center 2262 is at 0.832126 2.237909 3.370027 ESP Fit Center 2263 is at 0.422170 2.117536 3.370027 ESP Fit Center 2264 is at 0.062734 1.886540 3.370027 ESP Fit Center 2265 is at -0.217063 1.563637 3.370027 ESP Fit Center 2266 is at -0.394554 1.174986 3.370027 ESP Fit Center 2267 is at 2.577472 1.555978 3.005983 ESP Fit Center 2268 is at 2.340576 1.899182 3.005983 ESP Fit Center 2269 is at 2.028429 2.175719 3.005983 ESP Fit Center 2270 is at 1.659174 2.369520 3.005983 ESP Fit Center 2271 is at 1.254268 2.469320 3.005983 ESP Fit Center 2272 is at 0.837245 2.469320 3.005983 ESP Fit Center 2273 is at 0.432340 2.369520 3.005983 ESP Fit Center 2274 is at 0.063084 2.175719 3.005983 ESP Fit Center 2275 is at -0.249062 1.899182 3.005983 ESP Fit Center 2276 is at -0.485958 1.555978 3.005983 ESP Fit Center 2277 is at -0.633837 1.166055 3.005983 ESP Fit Center 2278 is at 2.732246 1.564243 2.600167 ESP Fit Center 2279 is at 2.509237 1.919159 2.600167 ESP Fit Center 2280 is at 2.212843 2.215553 2.600167 ESP Fit Center 2281 is at 1.857927 2.438561 2.600167 ESP Fit Center 2282 is at 1.462285 2.577002 2.600167 ESP Fit Center 2283 is at -0.121330 2.215553 2.600167 ESP Fit Center 2284 is at -0.417724 1.919159 2.600167 ESP Fit Center 2285 is at -0.640732 1.564243 2.600167 ESP Fit Center 2286 is at -0.779173 1.168601 2.600167 ESP Fit Center 2287 is at 2.788302 1.558259 2.172926 ESP Fit Center 2288 is at 2.574255 1.914007 2.172926 ESP Fit Center 2289 is at 2.288738 2.215423 2.172926 ESP Fit Center 2290 is at 2.732246 1.564243 1.745686 ESP Fit Center 2291 is at 2.509237 1.919159 1.745686 ESP Fit Center 2292 is at -0.158304 -0.812399 4.256760 ESP Fit Center 2293 is at 0.055316 -1.182400 4.256760 ESP Fit Center 2294 is at -0.452512 -0.395871 4.114759 ESP Fit Center 2295 is at -0.564121 -0.812399 4.114759 ESP Fit Center 2296 is at -0.452512 -1.228928 4.114759 ESP Fit Center 2297 is at -0.147592 -1.533848 4.114759 ESP Fit Center 2298 is at 0.268936 -1.645456 4.114759 ESP Fit Center 2299 is at -0.648096 -0.042918 3.886015 ESP Fit Center 2300 is at -0.855970 -0.402967 3.886015 ESP Fit Center 2301 is at -0.928164 -0.812399 3.886015 ESP Fit Center 2302 is at -0.855970 -1.221832 3.886015 ESP Fit Center 2303 is at -0.648096 -1.581881 3.886015 ESP Fit Center 2304 is at -0.329614 -1.849119 3.886015 ESP Fit Center 2305 is at 0.061062 -1.991313 3.886015 ESP Fit Center 2306 is at 0.476811 -1.991313 3.886015 ESP Fit Center 2307 is at -0.714086 0.322069 3.581999 ESP Fit Center 2308 is at -0.993883 -0.000835 3.581999 ESP Fit Center 2309 is at -1.171374 -0.389486 3.581999 ESP Fit Center 2310 is at -1.232180 -0.812399 3.581999 ESP Fit Center 2311 is at -1.171374 -1.235313 3.581999 ESP Fit Center 2312 is at -0.993883 -1.623964 3.581999 ESP Fit Center 2313 is at -0.714086 -1.946868 3.581999 ESP Fit Center 2314 is at -0.354650 -2.177863 3.581999 ESP Fit Center 2315 is at 0.055305 -2.298237 3.581999 ESP Fit Center 2316 is at 0.482567 -2.298237 3.581999 ESP Fit Center 2317 is at -1.025883 0.334710 3.217955 ESP Fit Center 2318 is at -1.262779 -0.008493 3.217955 ESP Fit Center 2319 is at -1.410657 -0.398417 3.217955 ESP Fit Center 2320 is at -1.460924 -0.812399 3.217955 ESP Fit Center 2321 is at -1.410657 -1.226382 3.217955 ESP Fit Center 2322 is at -1.262779 -1.616306 3.217955 ESP Fit Center 2323 is at -1.025883 -1.959509 3.217955 ESP Fit Center 2324 is at -0.713736 -2.236047 3.217955 ESP Fit Center 2325 is at -0.344481 -2.429847 3.217955 ESP Fit Center 2326 is at 0.060425 -2.529647 3.217955 ESP Fit Center 2327 is at 0.477448 -2.529647 3.217955 ESP Fit Center 2328 is at -1.194544 0.354687 2.812139 ESP Fit Center 2329 is at -1.417553 -0.000229 2.812139 ESP Fit Center 2330 is at -1.555994 -0.395871 2.812139 ESP Fit Center 2331 is at -1.602925 -0.812399 2.812139 ESP Fit Center 2332 is at -1.555994 -1.228928 2.812139 ESP Fit Center 2333 is at -1.417553 -1.624570 2.812139 ESP Fit Center 2334 is at -1.194544 -1.979486 2.812139 ESP Fit Center 2335 is at -0.898150 -2.275880 2.812139 ESP Fit Center 2336 is at -0.543234 -2.498889 2.812139 ESP Fit Center 2337 is at -0.147592 -2.637330 2.812139 ESP Fit Center 2338 is at 0.268936 -2.684261 2.812139 ESP Fit Center 2339 is at 0.685465 -2.637330 2.812139 ESP Fit Center 2340 is at -1.639809 -1.019988 2.384899 ESP Fit Center 2341 is at -1.550558 -1.425458 2.384899 ESP Fit Center 2342 is at -1.124975 -2.132782 2.384899 ESP Fit Center 2343 is at -0.808543 -2.401562 2.384899 ESP Fit Center 2344 is at -0.441729 -2.596035 2.384899 ESP Fit Center 2345 is at -0.041685 -2.707106 2.384899 ESP Fit Center 2346 is at 0.372883 -2.729584 2.384899 ESP Fit Center 2347 is at -0.543234 -2.498889 1.957658 ESP Fit Center 2348 is at -0.147592 -2.637330 1.957658 ESP Fit Center 2349 is at 0.268936 -2.684261 1.957658 ESP Fit Center 2350 is at 0.685465 -2.637330 1.957658 ESP Fit Center 2351 is at 1.801902 -0.466695 5.120214 ESP Fit Center 2352 is at 2.229143 -0.466695 5.072075 ESP Fit Center 2353 is at 2.015522 -0.096694 5.072075 ESP Fit Center 2354 is at 1.588282 -0.096694 5.072075 ESP Fit Center 2355 is at 1.374662 -0.466695 5.072075 ESP Fit Center 2356 is at 1.588282 -0.836696 5.072075 ESP Fit Center 2357 is at 2.015522 -0.836696 5.072075 ESP Fit Center 2358 is at 2.634959 -0.466695 4.930074 ESP Fit Center 2359 is at 2.523351 -0.050167 4.930074 ESP Fit Center 2360 is at 2.218431 0.254753 4.930074 ESP Fit Center 2361 is at 1.801902 0.366362 4.930074 ESP Fit Center 2362 is at 1.385374 0.254753 4.930074 ESP Fit Center 2363 is at 1.080454 -0.050167 4.930074 ESP Fit Center 2364 is at 0.968846 -0.466695 4.930074 ESP Fit Center 2365 is at 1.080454 -0.883224 4.930074 ESP Fit Center 2366 is at 1.385374 -1.188144 4.930074 ESP Fit Center 2367 is at 1.801902 -1.299752 4.930074 ESP Fit Center 2368 is at 2.218431 -1.188144 4.930074 ESP Fit Center 2369 is at 2.523351 -0.883224 4.930074 ESP Fit Center 2370 is at 2.999003 -0.466695 4.701330 ESP Fit Center 2371 is at 2.926809 -0.057263 4.701330 ESP Fit Center 2372 is at 2.718934 0.302786 4.701330 ESP Fit Center 2373 is at 2.400453 0.570024 4.701330 ESP Fit Center 2374 is at 2.009777 0.712219 4.701330 ESP Fit Center 2375 is at 1.594028 0.712219 4.701330 ESP Fit Center 2376 is at 1.203352 0.570024 4.701330 ESP Fit Center 2377 is at 0.884870 0.302786 4.701330 ESP Fit Center 2378 is at 0.676996 -0.057263 4.701330 ESP Fit Center 2379 is at 0.604802 -0.466695 4.701330 ESP Fit Center 2380 is at 0.676996 -0.876128 4.701330 ESP Fit Center 2381 is at 0.884870 -1.236177 4.701330 ESP Fit Center 2382 is at 1.203352 -1.503415 4.701330 ESP Fit Center 2383 is at 1.594028 -1.645609 4.701330 ESP Fit Center 2384 is at 2.009777 -1.645609 4.701330 ESP Fit Center 2385 is at 2.400453 -1.503415 4.701330 ESP Fit Center 2386 is at 2.718934 -1.236177 4.701330 ESP Fit Center 2387 is at 2.926809 -0.876128 4.701330 ESP Fit Center 2388 is at 3.303019 -0.466695 4.397314 ESP Fit Center 2389 is at 3.242213 -0.043782 4.397314 ESP Fit Center 2390 is at 3.064722 0.344870 4.397314 ESP Fit Center 2391 is at 2.784925 0.667773 4.397314 ESP Fit Center 2392 is at 2.425489 0.898768 4.397314 ESP Fit Center 2393 is at 2.015533 1.019142 4.397314 ESP Fit Center 2394 is at 1.588271 1.019142 4.397314 ESP Fit Center 2395 is at 1.178316 0.898768 4.397314 ESP Fit Center 2396 is at 0.539083 -1.278260 4.397314 ESP Fit Center 2397 is at 0.818880 -1.601163 4.397314 ESP Fit Center 2398 is at 1.178316 -1.832159 4.397314 ESP Fit Center 2399 is at 1.588271 -1.952532 4.397314 ESP Fit Center 2400 is at 2.015533 -1.952532 4.397314 ESP Fit Center 2401 is at 2.425489 -1.832159 4.397314 ESP Fit Center 2402 is at 2.784925 -1.601163 4.397314 ESP Fit Center 2403 is at 3.064722 -1.278260 4.397314 ESP Fit Center 2404 is at 3.242213 -0.889609 4.397314 ESP Fit Center 2405 is at 3.531763 -0.466695 4.033270 ESP Fit Center 2406 is at 3.481496 -0.052713 4.033270 ESP Fit Center 2407 is at 3.333617 0.337211 4.033270 ESP Fit Center 2408 is at 3.096721 0.680414 4.033270 ESP Fit Center 2409 is at 2.784575 0.956952 4.033270 ESP Fit Center 2410 is at 2.415319 1.150752 4.033270 ESP Fit Center 2411 is at 2.010414 1.250552 4.033270 ESP Fit Center 2412 is at 1.188485 -2.084143 4.033270 ESP Fit Center 2413 is at 1.593391 -2.183943 4.033270 ESP Fit Center 2414 is at 2.010414 -2.183943 4.033270 ESP Fit Center 2415 is at 2.415319 -2.084143 4.033270 ESP Fit Center 2416 is at 2.784575 -1.890342 4.033270 ESP Fit Center 2417 is at 3.096721 -1.613805 4.033270 ESP Fit Center 2418 is at 3.333617 -1.270601 4.033270 ESP Fit Center 2419 is at 3.481496 -0.880678 4.033270 ESP Fit Center 2420 is at 3.673764 -0.466695 3.627454 ESP Fit Center 2421 is at 3.626832 -0.050167 3.627454 ESP Fit Center 2422 is at 3.488391 0.345475 3.627454 ESP Fit Center 2423 is at 3.265383 0.700391 3.627454 ESP Fit Center 2424 is at 2.968989 0.996785 3.627454 ESP Fit Center 2425 is at 2.614073 1.219794 3.627454 ESP Fit Center 2426 is at 1.801902 -2.338557 3.627454 ESP Fit Center 2427 is at 2.218431 -2.291625 3.627454 ESP Fit Center 2428 is at 2.614073 -2.153184 3.627454 ESP Fit Center 2429 is at 2.968989 -1.930176 3.627454 ESP Fit Center 2430 is at 3.265383 -1.633782 3.627454 ESP Fit Center 2431 is 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ESP Fit Center 2450 is at -1.724094 -0.587527 2.386567 ESP Fit Center 2451 is at -0.804841 0.183818 -2.232234 ESP Fit Center 2452 is at -1.221596 -0.538024 -2.232234 ESP Fit Center 2453 is at -1.013218 -0.177103 -2.268696 ESP Fit Center 2454 is at -2.299293 -0.599137 2.403303 ESP Fit Center 2455 is at -1.882538 -0.599137 2.366841 ESP Fit Center 2456 is at -2.090916 -0.238216 2.366841 ESP Fit Center 2457 is at -2.507671 -0.238216 2.366841 ESP Fit Center 2458 is at -2.716049 -0.599137 2.366841 ESP Fit Center 2459 is at -2.507671 -0.960058 2.366841 ESP Fit Center 2460 is at -2.090916 -0.960058 2.366841 ESP Fit Center 2461 is at -3.010169 -0.188713 2.258565 ESP Fit Center 2462 is at -3.120142 -0.599137 2.258565 ESP Fit Center 2463 is at -3.010169 -1.009561 2.258565 ESP Fit Center 2464 is at -2.709718 -1.310012 2.258565 ESP Fit Center 2465 is at -3.426925 -0.188713 2.081764 ESP Fit Center 2466 is at -3.499293 -0.599137 2.081764 ESP Fit Center 2467 is at -3.426925 -1.009561 2.081764 ESP Fit Center 2468 is at -3.714266 0.015473 1.841809 ESP Fit Center 2469 is at -3.827615 -0.389074 1.841809 ESP Fit Center 2470 is at -3.827615 -0.809200 1.841809 ESP Fit Center 2471 is at -4.125369 -0.385699 1.545993 ESP Fit Center 2472 is at -4.125369 -0.812574 1.545993 ESP Fit Center 2473 is at -4.367091 -0.809411 1.203303 ESP Fit Center 2474 is at -1.478445 -0.599137 -2.251960 ESP Fit Center 2475 is at -1.588418 -1.009561 -2.251960 ESP Fit Center 2476 is at -1.042309 1.268955 2.496637 ESP Fit Center 2477 is at -0.833932 1.629876 2.460175 ESP Fit Center 2478 is at -0.631885 1.979830 2.351899 ESP Fit Center 2479 is at -1.042309 2.089803 2.351899 ESP Fit Center 2480 is at -0.833932 2.450724 2.175098 ESP Fit Center 2481 is at -1.642309 2.308185 -1.981824 ESP Fit Center 2482 is at -1.452734 1.979830 -2.158625 ESP Fit Center 2483 is at -0.631885 0.558079 -2.158625 ESP Fit Center 2484 is at -0.625554 1.268955 -2.266902 ESP Fit Center 2485 is at -0.833932 1.629876 -2.266902 ESP Fit Center 2486 is 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at -4.196857 2.442703 -1.291784 ESP Fit Center 2541 is at -4.546109 2.194002 -1.291784 ESP Fit Center 2542 is at -3.984568 2.355640 -1.670936 ESP Fit Center 2543 is at -4.341464 2.133185 -1.670936 ESP Fit Center 2544 is at -4.646275 1.843441 -1.670936 ESP Fit Center 2545 is at -4.646275 -0.864264 -1.670936 ESP Fit Center 2546 is at -4.341464 -1.154008 -1.670936 ESP Fit Center 2547 is at -3.988479 2.081782 -2.013626 ESP Fit Center 2548 is at -4.330886 1.826870 -2.013626 ESP Fit Center 2549 is at -4.605276 1.499864 -2.013626 ESP Fit Center 2550 is at -4.796857 1.118395 -2.013626 ESP Fit Center 2551 is at -4.605276 -0.520687 -2.013626 ESP Fit Center 2552 is at -4.330886 -0.847693 -2.013626 ESP Fit Center 2553 is at -3.988479 -1.102605 -2.013626 ESP Fit Center 2554 is at -4.597548 0.279526 -2.309442 ESP Fit Center 2555 is at -4.484199 -0.125021 -2.309442 ESP Fit Center 2556 is at -4.265908 -0.483985 -2.309442 ESP Fit Center 2557 is at -0.646137 2.624396 2.169862 ESP Fit Center 2558 is at -0.535262 3.253202 1.993061 ESP Fit Center 2559 is at -0.854515 2.985317 1.993061 ESP Fit Center 2560 is at -0.040538 3.753066 1.753107 ESP Fit Center 2561 is at -0.451877 3.667589 1.753107 ESP Fit Center 2562 is at -0.824901 3.474303 1.753107 ESP Fit Center 2563 is at -1.131944 3.187545 1.753107 ESP Fit Center 2564 is at 0.383992 4.024548 1.457290 ESP Fit Center 2565 is at -0.042161 4.049368 1.457290 ESP Fit Center 2566 is at -1.196921 3.551253 1.457290 ESP Fit Center 2567 is at 0.786599 4.163053 1.114600 ESP Fit Center 2568 is at 1.372919 4.051054 0.735448 ESP Fit Center 2569 is at 1.001608 4.265431 0.735448 ESP Fit Center 2570 is at 1.844652 3.769036 0.331356 ESP Fit Center 2571 is at 1.538381 4.061861 0.331356 ESP Fit Center 2572 is at 1.184745 4.295293 0.331356 ESP Fit Center 2573 is at 1.607429 4.052479 -0.085400 ESP Fit Center 2574 is at 1.264738 4.292433 -0.085400 ESP Fit Center 2575 is at 1.538381 4.061861 -0.502156 ESP Fit Center 2576 is at 1.372919 4.051054 -0.906248 ESP Fit Center 2577 is at 1.164170 3.977846 -1.285400 ESP Fit Center 2578 is at 1.162619 3.688681 -1.628090 ESP Fit Center 2579 is at 0.774476 3.583704 -1.923907 ESP Fit Center 2580 is at -1.350234 2.828581 -1.923907 ESP Fit Center 2581 is at 0.273116 3.395741 -2.163861 ESP Fit Center 2582 is at -0.854515 2.985317 -2.163861 ESP Fit Center 2583 is at -1.062893 2.624396 -2.163861 ESP Fit Center 2584 is at -1.135262 2.213972 -2.163861 ESP Fit Center 2585 is at 0.064738 3.034820 -2.340662 ESP Fit Center 2586 is at -0.345686 2.924847 -2.340662 ESP Fit Center 2587 is at -0.646137 2.624396 -2.340662 ESP Fit Center 2588 is at -0.756110 2.213972 -2.340662 ESP Fit Center 2589 is at -0.646137 1.803548 -2.340662 ESP Fit Center 2590 is at -1.277060 3.137729 1.799664 ESP Fit Center 2591 is at -1.646745 3.351166 1.799664 ESP Fit Center 2592 is at -2.055687 3.473596 1.799664 ESP Fit Center 2593 is at -2.481840 3.498416 1.799664 ESP Fit Center 2594 is at -2.902230 3.424290 1.799664 ESP Fit Center 2595 is at -1.653080 3.612101 1.456974 ESP Fit Center 2596 is at -2.060204 3.717513 1.456974 ESP Fit Center 2597 is at -3.290282 3.529072 1.456974 ESP Fit Center 2598 is at -3.647179 3.306616 1.456974 ESP Fit Center 2599 is at -3.951990 3.016872 1.456974 ESP Fit Center 2600 is at -4.192236 2.671701 1.456974 ESP Fit Center 2601 is at -4.147696 3.057131 1.077822 ESP Fit Center 2602 is at -4.379497 2.696441 1.077822 ESP Fit Center 2603 is at -4.538849 2.298401 1.077822 ESP Fit Center 2604 is at -4.619991 1.877396 1.077822 ESP Fit Center 2605 is at -4.504415 2.688521 0.673729 ESP Fit Center 2606 is at -4.653304 2.291808 0.673729 ESP Fit Center 2607 is at -4.630203 2.483868 0.256974 ESP Fit Center 2608 is at -4.653304 2.291808 -0.159782 ESP Fit Center 2609 is at -1.964516 2.373896 -1.998288 ESP Fit Center 2610 is at -4.173395 -2.117296 1.783798 ESP Fit Center 2611 is at -4.467603 -1.700767 1.641796 ESP Fit Center 2612 is at -4.579212 -2.117296 1.641796 ESP Fit Center 2613 is at -4.467603 -2.533824 1.641796 ESP Fit Center 2614 is at -4.162683 -2.838744 1.641796 ESP Fit Center 2615 is at -4.344705 -1.080576 1.413052 ESP Fit Center 2616 is at -4.663187 -1.347814 1.413052 ESP Fit Center 2617 is at -4.871061 -1.707863 1.413052 ESP Fit Center 2618 is at -4.943255 -2.117296 1.413052 ESP Fit Center 2619 is at -4.871061 -2.526728 1.413052 ESP Fit Center 2620 is at -4.663187 -2.886777 1.413052 ESP Fit Center 2621 is at -4.344705 -3.154015 1.413052 ESP Fit Center 2622 is at -4.729177 -0.982828 1.109036 ESP Fit Center 2623 is at -5.008974 -1.305731 1.109036 ESP Fit Center 2624 is at -5.186465 -1.694382 1.109036 ESP Fit Center 2625 is at -5.247271 -2.117296 1.109036 ESP Fit Center 2626 is at -5.186465 -2.540209 1.109036 ESP Fit Center 2627 is at -5.008974 -2.928861 1.109036 ESP Fit Center 2628 is at -4.729177 -3.251764 1.109036 ESP Fit Center 2629 is at -4.369741 -3.482759 1.109036 ESP Fit Center 2630 is at -3.959786 -3.603133 1.109036 ESP Fit Center 2631 is at -5.040974 -0.970186 0.744993 ESP Fit Center 2632 is at -5.277870 -1.313390 0.744993 ESP Fit Center 2633 is at -5.425748 -1.703313 0.744993 ESP Fit Center 2634 is at -5.476015 -2.117296 0.744993 ESP Fit Center 2635 is at -5.425748 -2.531278 0.744993 ESP Fit Center 2636 is at -5.277870 -2.921202 0.744993 ESP Fit Center 2637 is at -5.040974 -3.264405 0.744993 ESP Fit Center 2638 is at -4.728827 -3.540943 0.744993 ESP Fit Center 2639 is at -4.359572 -3.734743 0.744993 ESP Fit Center 2640 is at -3.954666 -3.834543 0.744993 ESP Fit Center 2641 is at -5.432644 -1.305125 0.339176 ESP Fit Center 2642 is at -5.571085 -1.700767 0.339176 ESP Fit Center 2643 is at -5.618016 -2.117296 0.339176 ESP Fit Center 2644 is at -5.571085 -2.533824 0.339176 ESP Fit Center 2645 is at -5.432644 -2.929466 0.339176 ESP Fit Center 2646 is at -5.209635 -3.284382 0.339176 ESP Fit Center 2647 is at -4.913241 -3.580776 0.339176 ESP Fit Center 2648 is at -4.558325 -3.803785 0.339176 ESP Fit Center 2649 is at -4.162683 -3.942226 0.339176 ESP Fit 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Fit Center 2956 is at -4.776382 -0.612055 1.187358 ESP Fit Center 2957 is at -4.385706 -0.754250 1.187358 ESP Fit Center 2958 is at -4.801418 1.790128 0.883342 ESP Fit Center 2959 is at -5.160854 1.559132 0.883342 ESP Fit Center 2960 is at -5.440651 1.236229 0.883342 ESP Fit Center 2961 is at -5.618142 0.847578 0.883342 ESP Fit Center 2962 is at -5.678948 0.424664 0.883342 ESP Fit Center 2963 is at -5.618142 0.001751 0.883342 ESP Fit Center 2964 is at -5.440651 -0.386901 0.883342 ESP Fit Center 2965 is at -5.160854 -0.709804 0.883342 ESP Fit Center 2966 is at -4.791248 2.042112 0.519299 ESP Fit Center 2967 is at -5.160504 1.848311 0.519299 ESP Fit Center 2968 is at -5.472650 1.571774 0.519299 ESP Fit Center 2969 is at -5.709547 1.228570 0.519299 ESP Fit Center 2970 is at -5.857425 0.838647 0.519299 ESP Fit Center 2971 is at -5.907692 0.424664 0.519299 ESP Fit Center 2972 is at -5.857425 0.010682 0.519299 ESP Fit Center 2973 is at -5.709547 -0.379242 0.519299 ESP Fit Center 2974 is at 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0.424664 -1.146815 ESP Fit Center 3011 is at -5.857425 0.010682 -1.146815 ESP Fit Center 3012 is at -5.709547 -0.379242 -1.146815 ESP Fit Center 3013 is at -5.472650 -0.722445 -1.146815 ESP Fit Center 3014 is at -5.160504 -0.998983 -1.146815 ESP Fit Center 3015 is at -4.801418 1.790128 -1.510859 ESP Fit Center 3016 is at -5.160854 1.559132 -1.510859 ESP Fit Center 3017 is at -5.440651 1.236229 -1.510859 ESP Fit Center 3018 is at -5.618142 0.847578 -1.510859 ESP Fit Center 3019 is at -5.678948 0.424664 -1.510859 ESP Fit Center 3020 is at -5.618142 0.001751 -1.510859 ESP Fit Center 3021 is at -5.440651 -0.386901 -1.510859 ESP Fit Center 3022 is at -5.160854 -0.709804 -1.510859 ESP Fit Center 3023 is at -4.801418 -0.940799 -1.510859 ESP Fit Center 3024 is at -5.094864 1.194146 -1.814875 ESP Fit Center 3025 is at -5.302738 0.834097 -1.814875 ESP Fit Center 3026 is at -5.374932 0.424664 -1.814875 ESP Fit Center 3027 is at -5.302738 0.015232 -1.814875 ESP Fit Center 3028 is at -5.094864 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Fit Center 3047 is at 0.971335 4.367846 0.548747 ESP Fit Center 3048 is at 0.659189 4.644384 0.548747 ESP Fit Center 3049 is at 0.289933 4.838184 0.548747 ESP Fit Center 3050 is at -0.114972 4.937984 0.548747 ESP Fit Center 3051 is at -0.531996 4.937984 0.548747 ESP Fit Center 3052 is at -0.936901 4.838184 0.548747 ESP Fit Center 3053 is at -1.306157 4.644384 0.548747 ESP Fit Center 3054 is at -1.618303 4.367846 0.548747 ESP Fit Center 3055 is at 1.139996 4.387823 0.142931 ESP Fit Center 3056 is at 0.843603 4.684217 0.142931 ESP Fit Center 3057 is at 0.488686 4.907226 0.142931 ESP Fit Center 3058 is at 0.093044 5.045667 0.142931 ESP Fit Center 3059 is at -0.323484 5.092598 0.142931 ESP Fit Center 3060 is at -0.740012 5.045667 0.142931 ESP Fit Center 3061 is at -1.135654 4.907226 0.142931 ESP Fit Center 3062 is at -1.490571 4.684217 0.142931 ESP Fit Center 3063 is at -1.786964 4.387823 0.142931 ESP Fit Center 3064 is at 1.205015 4.382671 -0.284309 ESP Fit Center 3065 is at 0.919498 4.684088 -0.284309 ESP Fit Center 3066 is at 0.575860 4.917080 -0.284309 ESP Fit Center 3067 is at 0.190170 5.070753 -0.284309 ESP Fit Center 3068 is at -0.219537 5.137921 -0.284309 ESP Fit Center 3069 is at -0.634106 5.115444 -0.284309 ESP Fit Center 3070 is at -1.034149 5.004372 -0.284309 ESP Fit Center 3071 is at -1.400963 4.809900 -0.284309 ESP Fit Center 3072 is at -1.717395 4.541120 -0.284309 ESP Fit Center 3073 is at 1.139996 4.387823 -0.711550 ESP Fit Center 3074 is at 0.843603 4.684217 -0.711550 ESP Fit Center 3075 is at 0.488686 4.907226 -0.711550 ESP Fit Center 3076 is at 0.093044 5.045667 -0.711550 ESP Fit Center 3077 is at -0.323484 5.092598 -0.711550 ESP Fit Center 3078 is at -0.740012 5.045667 -0.711550 ESP Fit Center 3079 is at -1.135654 4.907226 -0.711550 ESP Fit Center 3080 is at -1.490571 4.684217 -0.711550 ESP Fit Center 3081 is at -1.786964 4.387823 -0.711550 ESP Fit Center 3082 is at 0.971335 4.367846 -1.117366 ESP Fit Center 3083 is at 0.659189 4.644384 -1.117366 ESP Fit Center 3084 is at 0.289933 4.838184 -1.117366 ESP Fit Center 3085 is at -0.114972 4.937984 -1.117366 ESP Fit Center 3086 is at -0.531996 4.937984 -1.117366 ESP Fit Center 3087 is at -0.936901 4.838184 -1.117366 ESP Fit Center 3088 is at -1.306157 4.644384 -1.117366 ESP Fit Center 3089 is at -1.618303 4.367846 -1.117366 ESP Fit Center 3090 is at 0.939335 4.032302 -1.481410 ESP Fit Center 3091 is at 0.659538 4.355205 -1.481410 ESP Fit Center 3092 is at 0.300102 4.586200 -1.481410 ESP Fit Center 3093 is at -0.109853 4.706574 -1.481410 ESP Fit Center 3094 is at -0.537115 4.706574 -1.481410 ESP Fit Center 3095 is at -0.947070 4.586200 -1.481410 ESP Fit Center 3096 is at -1.306506 4.355205 -1.481410 ESP Fit Center 3097 is at -1.586304 4.032302 -1.481410 ESP Fit Center 3098 is at 0.593548 3.990218 -1.785426 ESP Fit Center 3099 is at 0.275066 4.257456 -1.785426 ESP Fit Center 3100 is at -0.115610 4.399650 -1.785426 ESP Fit Center 3101 is at -0.531358 4.399650 -1.785426 ESP Fit Center 3102 is at -0.922034 4.257456 -1.785426 ESP Fit Center 3103 is at -1.240516 3.990218 -1.785426 ESP Fit Center 3104 is at -1.448391 3.630169 -1.785426 ESP Fit Center 3105 is at -1.520584 3.220737 -1.785426 ESP Fit Center 3106 is at 0.397964 3.637265 -2.014170 ESP Fit Center 3107 is at 0.093044 3.942185 -2.014170 ESP Fit Center 3108 is at -0.323484 4.053793 -2.014170 ESP Fit Center 3109 is at -0.740012 3.942185 -2.014170 ESP Fit Center 3110 is at -1.044932 3.637265 -2.014170 ESP Fit Center 3111 is at -1.156541 3.220737 -2.014170 ESP Fit Center 3112 is at -0.109864 3.590738 -2.156171 ESP Fit Center 3113 is at -0.537104 3.590738 -2.156171 ESP Fit Center 3114 is at -0.750724 3.220737 -2.156171 ESP Fit Center 3115 is at 1.322165 3.488343 -1.748332 ESP Fit Center 3116 is at 1.332334 3.236359 -2.112376 ESP Fit Center 3117 is at 0.922379 3.356733 -2.112376 ESP Fit Center 3118 is at 1.307298 2.907615 -2.416392 ESP Fit Center 3119 is at 0.916622 3.049809 -2.416392 ESP Fit Center 3120 is at 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-2.787137 ESP Fit Center 3139 is at 0.495128 1.500895 -2.787137 ESP Fit Center 3140 is at 0.922368 1.500895 -2.787137 ESP Fit Center 3141 is at 0.708748 1.870896 -2.835275 ESP Fit Center 3142 is at 0.892761 2.599121 2.695706 ESP Fit Center 3143 is at 0.465520 2.599121 2.695706 ESP Fit Center 3144 is at 1.400589 2.645649 2.553705 ESP Fit Center 3145 is at 1.095669 2.950569 2.553705 ESP Fit Center 3146 is at 0.679140 3.062177 2.553705 ESP Fit Center 3147 is at 0.262612 2.950569 2.553705 ESP Fit Center 3148 is at -0.042308 2.645649 2.553705 ESP Fit Center 3149 is at -0.153916 2.229121 2.553705 ESP Fit Center 3150 is at 1.804047 2.638553 2.324961 ESP Fit Center 3151 is at 1.596173 2.998602 2.324961 ESP Fit Center 3152 is at 1.277691 3.265840 2.324961 ESP Fit Center 3153 is at 0.887015 3.408034 2.324961 ESP Fit Center 3154 is at 0.471266 3.408034 2.324961 ESP Fit Center 3155 is at 0.080590 3.265840 2.324961 ESP Fit Center 3156 is at -0.237892 2.998602 2.324961 ESP Fit Center 3157 is at 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3176 is at 2.365629 3.041291 1.251085 ESP Fit Center 3177 is at 2.142621 3.396207 1.251085 ESP Fit Center 3178 is at 1.846227 3.692601 1.251085 ESP Fit Center 3179 is at 1.491311 3.915610 1.251085 ESP Fit Center 3180 is at 1.095669 4.054051 1.251085 ESP Fit Center 3181 is at 2.421685 3.035308 0.823845 ESP Fit Center 3182 is at 2.207639 3.391055 0.823845 ESP Fit Center 3183 is at 1.922122 3.692472 0.823845 ESP Fit Center 3184 is at 1.578485 3.925464 0.823845 ESP Fit Center 3185 is at -2.591540 1.589989 3.241651 ESP Fit Center 3186 is at -2.164299 1.589989 3.193513 ESP Fit Center 3187 is at -2.377920 1.959990 3.193513 ESP Fit Center 3188 is at -2.805160 1.959990 3.193513 ESP Fit Center 3189 is at -3.018780 1.589989 3.193513 ESP Fit Center 3190 is at -2.805160 1.219988 3.193513 ESP Fit Center 3191 is at -2.377920 1.219988 3.193513 ESP Fit Center 3192 is at -1.758483 1.589989 3.051512 ESP Fit Center 3193 is at -1.870091 2.006517 3.051512 ESP Fit Center 3194 is at -2.175011 2.311437 3.051512 ESP Fit Center 3195 is at -2.591540 2.423046 3.051512 ESP Fit Center 3196 is at -3.008068 2.311437 3.051512 ESP Fit Center 3197 is at -3.312988 2.006517 3.051512 ESP Fit Center 3198 is at -3.424596 1.589989 3.051512 ESP Fit Center 3199 is at -3.312988 1.173460 3.051512 ESP Fit Center 3200 is at -3.008068 0.868540 3.051512 ESP Fit Center 3201 is at -2.591540 0.756932 3.051512 ESP Fit Center 3202 is at -2.175011 0.868540 3.051512 ESP Fit Center 3203 is at -1.870091 1.173460 3.051512 ESP Fit Center 3204 is at -1.394439 1.589989 2.822768 ESP Fit Center 3205 is at -1.466633 1.999421 2.822768 ESP Fit Center 3206 is at -1.674508 2.359470 2.822768 ESP Fit Center 3207 is at -1.992989 2.626708 2.822768 ESP Fit Center 3208 is at -2.383665 2.768903 2.822768 ESP Fit Center 3209 is at -2.799414 2.768903 2.822768 ESP Fit Center 3210 is at -3.190090 2.626708 2.822768 ESP Fit Center 3211 is at -3.508572 2.359470 2.822768 ESP Fit Center 3212 is at -3.716446 1.999421 2.822768 ESP Fit Center 3213 is at -3.788640 1.589989 2.822768 ESP Fit Center 3214 is at -3.716446 1.180556 2.822768 ESP Fit Center 3215 is at -3.508572 0.820507 2.822768 ESP Fit Center 3216 is at -3.190090 0.553269 2.822768 ESP Fit Center 3217 is at -2.799414 0.411075 2.822768 ESP Fit Center 3218 is at -2.383665 0.411075 2.822768 ESP Fit Center 3219 is at -1.992989 0.553269 2.822768 ESP Fit Center 3220 is at -1.674508 0.820507 2.822768 ESP Fit Center 3221 is at -1.466633 1.180556 2.822768 ESP Fit Center 3222 is at -1.090423 1.589989 2.518752 ESP Fit Center 3223 is at -1.151229 2.012902 2.518752 ESP Fit Center 3224 is at -1.328720 2.401554 2.518752 ESP Fit Center 3225 is at -1.608517 2.724457 2.518752 ESP Fit Center 3226 is at -1.967953 2.955452 2.518752 ESP Fit Center 3227 is at -2.377908 3.075826 2.518752 ESP Fit Center 3228 is at -2.805171 3.075826 2.518752 ESP Fit Center 3229 is at -3.215126 2.955452 2.518752 ESP Fit Center 3230 is at -3.574562 2.724457 2.518752 ESP Fit Center 3231 is at -3.854359 2.401554 2.518752 ESP Fit Center 3232 is at -4.031850 2.012902 2.518752 ESP Fit Center 3233 is at -4.092656 1.589989 2.518752 ESP Fit Center 3234 is at -4.031850 1.167075 2.518752 ESP Fit Center 3235 is at -3.854359 0.778424 2.518752 ESP Fit Center 3236 is at -3.574562 0.455521 2.518752 ESP Fit Center 3237 is at -3.215126 0.224525 2.518752 ESP Fit Center 3238 is at -2.805171 0.104152 2.518752 ESP Fit Center 3239 is at -2.377908 0.104152 2.518752 ESP Fit Center 3240 is at -1.967953 0.224525 2.518752 ESP Fit Center 3241 is at -1.608517 0.455521 2.518752 ESP Fit Center 3242 is at -1.328720 0.778424 2.518752 ESP Fit Center 3243 is at -1.151229 1.167075 2.518752 ESP Fit Center 3244 is at -1.296721 2.737098 2.154708 ESP Fit Center 3245 is at -1.608867 3.013636 2.154708 ESP Fit Center 3246 is at -1.978123 3.207436 2.154708 ESP Fit Center 3247 is at -2.383028 3.307236 2.154708 ESP Fit Center 3248 is at -2.800051 3.307236 2.154708 ESP Fit Center 3249 is at -3.204957 3.207436 2.154708 ESP Fit Center 3250 is at -3.574212 3.013636 2.154708 ESP Fit Center 3251 is at -3.886359 2.737098 2.154708 ESP Fit Center 3252 is at -4.123255 2.393895 2.154708 ESP Fit Center 3253 is at -4.271133 2.003971 2.154708 ESP Fit Center 3254 is at -4.321400 1.589989 2.154708 ESP Fit Center 3255 is at -4.271133 1.176006 2.154708 ESP Fit Center 3256 is at -4.123255 0.786083 2.154708 ESP Fit Center 3257 is at -3.886359 0.442879 2.154708 ESP Fit Center 3258 is at -3.574212 0.166342 2.154708 ESP Fit Center 3259 is at -3.204957 -0.027459 2.154708 ESP Fit Center 3260 is at -3.403710 3.276478 1.748892 ESP Fit Center 3261 is at -3.758626 3.053469 1.748892 ESP Fit Center 3262 is at -4.055020 2.757075 1.748892 ESP Fit Center 3263 is at -4.278029 2.402159 1.748892 ESP Fit Center 3264 is at -4.416470 2.006517 1.748892 ESP Fit Center 3265 is at -4.463401 1.589989 1.748892 ESP Fit Center 3266 is at -4.416470 1.173460 1.748892 ESP Fit Center 3267 is at -4.278029 0.777818 1.748892 ESP Fit Center 3268 is at -4.055020 0.422902 1.748892 ESP Fit Center 3269 is at -2.409027 3.839909 1.376415 ESP Fit Center 3270 is at -2.824776 3.839909 1.376415 ESP Fit Center 3271 is at -3.215452 3.697715 1.376415 ESP Fit Center 3272 is at -1.633880 3.795463 1.072399 ESP Fit Center 3273 is at -1.993315 4.026459 1.072399 ESP Fit Center 3274 is at -2.403271 4.146832 1.072399 ESP Fit Center 3275 is at -2.830533 4.146832 1.072399 ESP Fit Center 3276 is at -3.240488 4.026459 1.072399 ESP Fit Center 3277 is at -3.599924 3.795463 1.072399 ESP Fit Center 3278 is at -3.879721 3.472560 1.072399 ESP Fit Center 3279 is at -2.003485 4.278443 0.708355 ESP Fit Center 3280 is at -2.408390 4.378243 0.708355 ESP Fit Center 3281 is at -2.825413 4.378243 0.708355 ESP Fit Center 3282 is at -3.230319 4.278443 0.708355 ESP Fit Center 3283 is at -3.599574 4.084642 0.708355 ESP Fit Center 3284 is at -3.911721 3.808105 0.708355 ESP Fit Center 3285 is at -4.148617 3.464901 0.708355 ESP Fit Center 3286 is at -4.296495 3.074978 0.708355 ESP Fit Center 3287 is at -1.804731 4.347484 0.302539 ESP Fit Center 3288 is at -2.200373 4.485925 0.302539 ESP Fit Center 3289 is at -2.616902 4.532857 0.302539 ESP Fit Center 3290 is at -3.033430 4.485925 0.302539 ESP Fit Center 3291 is at -3.429072 4.347484 0.302539 ESP Fit Center 3292 is at -3.783988 4.124476 0.302539 ESP Fit Center 3293 is at -4.080382 3.828082 0.302539 ESP Fit Center 3294 is at -4.303391 3.473166 0.302539 ESP Fit Center 3295 is at -4.441832 3.077524 0.302539 ESP Fit Center 3296 is at -2.103247 4.511011 -0.124702 ESP Fit Center 3297 is at -2.512955 4.578179 -0.124702 ESP Fit Center 3298 is at -2.927523 4.555702 -0.124702 ESP Fit Center 3299 is at -3.327567 4.444631 -0.124702 ESP Fit Center 3300 is at -3.694381 4.250158 -0.124702 ESP Fit Center 3301 is at -4.010813 3.981378 -0.124702 ESP Fit Center 3302 is at -4.262068 3.650859 -0.124702 ESP Fit Center 3303 is at -4.436396 3.274054 -0.124702 ESP Fit Center 3304 is at -4.525647 2.868584 -0.124702 ESP Fit Center 3305 is at -2.200373 4.485925 -0.551942 ESP Fit Center 3306 is at -2.616902 4.532857 -0.551942 ESP Fit Center 3307 is at -3.033430 4.485925 -0.551942 ESP Fit Center 3308 is at -3.429072 4.347484 -0.551942 ESP Fit Center 3309 is at -3.783988 4.124476 -0.551942 ESP Fit Center 3310 is at -4.080382 3.828082 -0.551942 ESP Fit Center 3311 is at -4.303391 3.473166 -0.551942 ESP Fit Center 3312 is at -4.441832 3.077524 -0.551942 ESP Fit Center 3313 is at -4.488763 2.660995 -0.551942 ESP Fit Center 3314 is at -2.003485 4.278443 -0.957758 ESP Fit Center 3315 is at -2.408390 4.378243 -0.957758 ESP Fit Center 3316 is at -2.825413 4.378243 -0.957758 ESP Fit Center 3317 is at -3.230319 4.278443 -0.957758 ESP Fit Center 3318 is at -3.599574 4.084642 -0.957758 ESP Fit Center 3319 is at -3.911721 3.808105 -0.957758 ESP Fit Center 3320 is at -4.148617 3.464901 -0.957758 ESP Fit Center 3321 is at -4.296495 3.074978 -0.957758 ESP Fit Center 3322 is at -4.346762 2.660995 -0.957758 ESP Fit Center 3323 is at -1.993315 4.026459 -1.321802 ESP Fit Center 3324 is at -2.403271 4.146832 -1.321802 ESP Fit Center 3325 is at -2.830533 4.146832 -1.321802 ESP Fit Center 3326 is at -3.240488 4.026459 -1.321802 ESP Fit Center 3327 is at -3.599924 3.795463 -1.321802 ESP Fit Center 3328 is at -3.879721 3.472560 -1.321802 ESP Fit Center 3329 is at -4.057212 3.083909 -1.321802 ESP Fit Center 3330 is at -4.118018 2.660995 -1.321802 ESP Fit Center 3331 is at -1.699870 3.430477 -1.625818 ESP Fit Center 3332 is at -2.018352 3.697715 -1.625818 ESP Fit Center 3333 is at -2.409027 3.839909 -1.625818 ESP Fit Center 3334 is at -2.824776 3.839909 -1.625818 ESP Fit Center 3335 is at -3.215452 3.697715 -1.625818 ESP Fit Center 3336 is at -3.533934 3.430477 -1.625818 ESP Fit Center 3337 is at -3.741808 3.070428 -1.625818 ESP Fit Center 3338 is at -3.814002 2.660995 -1.625818 ESP Fit Center 3339 is at -1.783845 2.660995 -1.854562 ESP Fit Center 3340 is at -1.895453 3.077524 -1.854562 ESP Fit Center 3341 is at -2.200373 3.382444 -1.854562 ESP Fit Center 3342 is at -2.616902 3.494052 -1.854562 ESP Fit Center 3343 is at -3.033430 3.382444 -1.854562 ESP Fit Center 3344 is at -3.338350 3.077524 -1.854562 ESP Fit Center 3345 is at -3.449959 2.660995 -1.854562 ESP Fit Center 3346 is at -2.189662 2.660995 -1.996563 ESP Fit Center 3347 is at -2.403282 3.030996 -1.996563 ESP Fit Center 3348 is at -2.830522 3.030996 -1.996563 ESP Fit Center 3349 is at -3.044142 2.660995 -1.996563 ESP Fit Center 3350 is at -2.616902 2.660995 -2.044702 ESP Fit Center 3351 is at 3.080584 2.505519 1.539290 ESP Fit Center 3352 is at 3.278481 2.831310 1.317918 ESP Fit Center 3353 is at 2.867730 2.885387 1.317918 ESP Fit Center 3354 is at 3.696096 3.018486 1.042760 ESP Fit Center 3355 is at 3.292565 3.159688 1.042760 ESP Fit Center 3356 is at 2.867730 3.207555 1.042760 ESP Fit Center 3357 is at 4.134775 3.077682 0.720592 ESP Fit Center 3358 is at 3.775140 3.285317 0.720592 ESP Fit Center 3359 is at 4.414096 3.141253 0.359346 ESP Fit Center 3360 is at 4.894127 2.875574 -0.032082 ESP Fit Center 3361 is at 4.606890 3.187597 -0.032082 ESP Fit Center 3362 is at 5.403968 2.122440 -0.444055 ESP Fit Center 3363 is at 5.243830 2.509050 -0.444055 ESP Fit Center 3364 is at 5.025183 2.865848 -0.444055 ESP Fit Center 3365 is at 4.753413 3.184050 -0.444055 ESP Fit Center 3366 is at 5.567730 1.298367 -0.866428 ESP Fit Center 3367 is at 5.536087 1.710520 -0.866428 ESP Fit Center 3368 is at 5.441901 2.113012 -0.866428 ESP Fit Center 3369 is at 5.287377 2.496410 -0.866428 ESP Fit Center 3370 is at 5.076140 2.851727 -0.866428 ESP Fit Center 3371 is at 4.813139 -0.573901 -0.866428 ESP Fit Center 3372 is at 5.076140 -0.254994 -0.866428 ESP Fit Center 3373 is at 5.534489 1.298367 -1.288801 ESP Fit Center 3374 is at 5.501657 1.715540 -1.288801 ESP Fit Center 3375 is at 5.403968 2.122440 -1.288801 ESP Fit Center 3376 is at 5.243830 2.509050 -1.288801 ESP Fit Center 3377 is at 5.025183 2.865848 -1.288801 ESP Fit Center 3378 is at 5.243830 0.087684 -1.288801 ESP Fit Center 3379 is at 5.403968 0.474293 -1.288801 ESP Fit Center 3380 is at 5.501657 0.881194 -1.288801 ESP Fit Center 3381 is at 5.435583 1.298367 -1.700774 ESP Fit Center 3382 is at 5.400561 1.721021 -1.700774 ESP Fit Center 3383 is at 5.296450 2.132147 -1.700774 ESP Fit Center 3384 is at 5.126089 2.520529 -1.700774 ESP Fit Center 3385 is at 4.894127 2.875574 -1.700774 ESP Fit Center 3386 is at 5.236900 1.716115 -2.092202 ESP Fit Center 3387 is at 5.128365 2.121170 -2.092202 ESP Fit Center 3388 is at 4.951143 2.501225 -2.092202 ESP Fit Center 3389 is at 4.710617 2.844732 -2.092202 ESP Fit Center 3390 is at 4.895607 2.110206 -2.453448 ESP Fit Center 3391 is at 4.705319 2.479313 -2.453448 ESP Fit Center 3392 is at 4.448616 2.805738 -2.453448 ESP Fit Center 3393 is at 4.360394 2.488726 -2.775616 ESP Fit Center 3394 is at 4.058090 2.791030 -2.775616 ESP Fit Center 3395 is at 3.989923 2.420559 -3.050774 ESP Fit Center 3396 is at 3.661240 2.672766 -3.050774 ESP Fit Center 3397 is at 2.074220 2.672766 -3.050774 ESP Fit Center 3398 is at 1.745538 2.420559 -3.050774 ESP Fit Center 3399 is at 1.493331 2.091877 -3.050774 ESP Fit Center 3400 is at 1.334787 1.709118 -3.050774 ESP Fit Center 3401 is at 1.280710 1.298367 -3.050774 ESP Fit Center 3402 is at 3.480617 2.359918 -3.272146 ESP Fit Center 3403 is at 3.080584 2.505519 -3.272146 ESP Fit Center 3404 is at 2.654877 2.505519 -3.272146 ESP Fit Center 3405 is at 2.254843 2.359918 -3.272146 ESP Fit Center 3406 is at 1.928733 2.086279 -3.272146 ESP Fit Center 3407 is at 1.715879 1.717606 -3.272146 ESP Fit Center 3408 is at 1.641956 1.298367 -3.272146 ESP Fit Center 3409 is at 2.867730 2.132712 -3.434281 ESP Fit Center 3410 is at 2.450557 2.020931 -3.434281 ESP Fit Center 3411 is at 2.145166 1.715540 -3.434281 ESP Fit Center 3412 is at 3.427540 3.425133 0.767972 ESP Fit Center 3413 is at 3.035908 3.567676 0.767972 ESP Fit Center 3414 is at 2.619141 3.567676 0.767972 ESP Fit Center 3415 is at 3.870022 3.502118 0.499348 ESP Fit Center 3416 is at 3.530205 3.741987 0.499348 ESP Fit Center 3417 is at 3.138273 3.881280 0.499348 ESP Fit Center 3418 is at 2.723294 3.909665 0.499348 ESP Fit Center 3419 is at 2.316046 3.825038 0.499348 ESP Fit Center 3420 is at 4.203320 3.540305 0.172029 ESP Fit Center 3421 is at 3.900006 3.826468 0.172029 ESP Fit Center 3422 is at 3.538873 4.034968 0.172029 ESP Fit Center 3423 is at 3.139392 4.154565 0.172029 ESP Fit Center 3424 is at 2.723098 4.178811 0.172029 ESP Fit Center 3425 is at 2.312433 4.106400 0.172029 ESP Fit Center 3426 is at 4.441982 3.558848 -0.201406 ESP Fit Center 3427 is at 4.162828 3.868880 -0.201406 ESP Fit Center 3428 is at 3.825314 4.114098 -0.201406 ESP Fit Center 3429 is at 3.444192 4.283784 -0.201406 ESP Fit Center 3430 is at 3.036119 4.370523 -0.201406 ESP Fit Center 3431 is at 2.618929 4.370523 -0.201406 ESP Fit Center 3432 is at 2.210856 4.283784 -0.201406 ESP Fit Center 3433 is at 4.784760 3.196589 -0.606607 ESP Fit Center 3434 is at 4.588989 3.562849 -0.606607 ESP Fit Center 3435 is at 4.325527 3.883878 -0.606607 ESP Fit Center 3436 is at 4.004498 4.147341 -0.606607 ESP Fit Center 3437 is at 3.638238 4.343111 -0.606607 ESP Fit Center 3438 is at 3.240822 4.463665 -0.606607 ESP Fit Center 3439 is at 2.827524 4.504372 -0.606607 ESP Fit Center 3440 is at 2.414226 4.463665 -0.606607 ESP Fit Center 3441 is at 2.016811 4.343111 -0.606607 ESP Fit Center 3442 is at 4.832799 3.188666 -1.028002 ESP Fit Center 3443 is at 4.644632 3.553659 -1.028002 ESP Fit Center 3444 is at 4.390790 3.876446 -1.028002 ESP Fit Center 3445 is at 4.080447 4.145359 -1.028002 ESP Fit Center 3446 is at 3.724821 4.350680 -1.028002 ESP Fit Center 3447 is at 3.336764 4.484988 -1.028002 ESP Fit Center 3448 is at 2.930301 4.543429 -1.028002 ESP Fit Center 3449 is at 2.520124 4.523890 -1.028002 ESP Fit Center 3450 is at 2.121057 4.427077 -1.028002 ESP Fit Center 3451 is at 1.747524 4.256490 -1.028002 ESP Fit Center 3452 is at 4.784760 3.196589 -1.449397 ESP Fit Center 3453 is at 4.588989 3.562849 -1.449397 ESP Fit Center 3454 is at 4.325527 3.883878 -1.449397 ESP Fit Center 3455 is at 4.004498 4.147341 -1.449397 ESP Fit Center 3456 is at 3.638238 4.343111 -1.449397 ESP Fit Center 3457 is at 3.240822 4.463665 -1.449397 ESP Fit Center 3458 is at 2.827524 4.504372 -1.449397 ESP Fit Center 3459 is at 2.414226 4.463665 -1.449397 ESP Fit Center 3460 is at 2.016811 4.343111 -1.449397 ESP Fit Center 3461 is at 1.650551 4.147341 -1.449397 ESP Fit Center 3462 is at 4.650577 3.197551 -1.854599 ESP Fit Center 3463 is at 4.441982 3.558848 -1.854599 ESP Fit Center 3464 is at 4.162828 3.868880 -1.854599 ESP Fit Center 3465 is at 3.825314 4.114098 -1.854599 ESP Fit Center 3466 is at 3.444192 4.283784 -1.854599 ESP Fit Center 3467 is at 3.036119 4.370523 -1.854599 ESP Fit Center 3468 is at 2.618929 4.370523 -1.854599 ESP Fit Center 3469 is at 2.210856 4.283784 -1.854599 ESP Fit Center 3470 is at 1.829734 4.114098 -1.854599 ESP Fit Center 3471 is at 1.492221 3.868880 -1.854599 ESP Fit Center 3472 is at 4.432466 3.191907 -2.228034 ESP Fit Center 3473 is at 4.203320 3.540305 -2.228034 ESP Fit Center 3474 is at 3.900006 3.826468 -2.228034 ESP Fit Center 3475 is at 3.538873 4.034968 -2.228034 ESP Fit Center 3476 is at 3.139392 4.154565 -2.228034 ESP Fit Center 3477 is at 2.723098 4.178811 -2.228034 ESP Fit Center 3478 is at 2.312433 4.106400 -2.228034 ESP Fit Center 3479 is at 1.929537 3.941235 -2.228034 ESP Fit Center 3480 is at 1.595052 3.692220 -2.228034 ESP Fit Center 3481 is at 4.132522 3.179462 -2.555353 ESP Fit Center 3482 is at 3.870022 3.502118 -2.555353 ESP Fit Center 3483 is at 3.530205 3.741987 -2.555353 ESP Fit Center 3484 is at 3.138273 3.881280 -2.555353 ESP Fit Center 3485 is at 2.723294 3.909665 -2.555353 ESP Fit Center 3486 is at 2.316046 3.825038 -2.555353 ESP Fit Center 3487 is at 1.946731 3.633675 -2.555353 ESP Fit Center 3488 is at 1.642741 3.349768 -2.555353 ESP Fit Center 3489 is at 3.746802 3.157241 -2.823977 ESP Fit Center 3490 is at 3.427540 3.425133 -2.823977 ESP Fit Center 3491 is at 3.035908 3.567676 -2.823977 ESP Fit Center 3492 is at 2.619141 3.567676 -2.823977 ESP Fit Center 3493 is at 2.227508 3.425133 -2.823977 ESP Fit Center 3494 is at 1.908247 3.157241 -2.823977 ESP Fit Center 3495 is at 1.699863 2.796310 -2.823977 ESP Fit Center 3496 is at 3.543378 2.799173 -3.023582 ESP Fit Center 3497 is at 3.240822 3.101729 -3.023582 ESP Fit Center 3498 is at 2.827524 3.212472 -3.023582 ESP Fit Center 3499 is at 2.414226 3.101729 -3.023582 ESP Fit Center 3500 is at 2.111671 2.799173 -3.023582 ESP Fit Center 3501 is at 3.038222 2.750814 -3.146499 ESP Fit Center 3502 is at 2.616827 2.750814 -3.146499 ESP Fit Center 3503 is at 4.435522 -0.961428 -1.345022 ESP Fit Center 3504 is at 4.756552 -0.697966 -1.345022 ESP Fit Center 3505 is at 5.020014 -0.376936 -1.345022 ESP Fit Center 3506 is at 5.215784 -0.010676 -1.345022 ESP Fit Center 3507 is at 5.418549 0.800037 -1.766417 ESP Fit Center 3508 is at 4.511472 -0.959447 -1.766417 ESP Fit Center 3509 is at 4.821814 -0.690534 -1.766417 ESP Fit Center 3510 is at 5.075657 -0.367747 -1.766417 ESP Fit Center 3511 is at 5.263824 -0.002754 -1.766417 ESP Fit Center 3512 is at 5.379515 0.391254 -1.766417 ESP Fit Center 3513 is at 5.377045 0.800037 -2.187812 ESP Fit Center 3514 is at 5.336339 1.213335 -2.187812 ESP Fit Center 3515 is at 5.215784 1.610750 -2.187812 ESP Fit Center 3516 is at 4.069262 -1.157198 -2.187812 ESP Fit Center 3517 is at 4.435522 -0.961428 -2.187812 ESP Fit Center 3518 is at 4.756552 -0.697966 -2.187812 ESP Fit Center 3519 is at 5.020014 -0.376936 -2.187812 ESP Fit Center 3520 is at 5.215784 -0.010676 -2.187812 ESP Fit Center 3521 is at 5.336339 0.386739 -2.187812 ESP Fit Center 3522 is at 5.254129 0.800037 -2.593013 ESP Fit Center 3523 is at 5.210521 1.214941 -2.593013 ESP Fit Center 3524 is at 5.081602 1.611712 -2.593013 ESP Fit Center 3525 is at 4.873007 1.973009 -2.593013 ESP Fit Center 3526 is at 3.875217 -1.097872 -2.593013 ESP Fit Center 3527 is at 4.256339 -0.928186 -2.593013 ESP Fit Center 3528 is at 4.593852 -0.682968 -2.593013 ESP Fit Center 3529 is at 4.873007 -0.372935 -2.593013 ESP Fit Center 3530 is at 5.081602 -0.011638 -2.593013 ESP Fit Center 3531 is at 5.210521 0.385133 -2.593013 ESP Fit Center 3532 is at 5.054523 0.800037 -2.966448 ESP Fit Center 3533 is at 5.006113 1.214217 -2.966448 ESP Fit Center 3534 is at 4.863490 1.606069 -2.966448 ESP Fit Center 3535 is at 4.634345 1.954467 -2.966448 ESP Fit Center 3536 is at 4.331030 2.240630 -2.966448 ESP Fit Center 3537 is at 3.154122 -0.992899 -2.966448 ESP Fit Center 3538 is at 3.570417 -0.968652 -2.966448 ESP Fit Center 3539 is at 3.969898 -0.849056 -2.966448 ESP Fit Center 3540 is at 4.331030 -0.640556 -2.966448 ESP Fit Center 3541 is at 4.634345 -0.354393 -2.966448 ESP Fit Center 3542 is at 4.863490 -0.005995 -2.966448 ESP Fit Center 3543 is at 5.006113 0.385857 -2.966448 ESP Fit Center 3544 is at 4.785900 0.800037 -3.293767 ESP Fit Center 3545 is at 4.729261 1.212111 -3.293767 ESP Fit Center 3546 is at 4.563547 1.593624 -3.293767 ESP Fit Center 3547 is at 4.301047 1.916280 -3.293767 ESP Fit Center 3548 is at 3.961230 2.156149 -3.293767 ESP Fit Center 3549 is at 3.569298 2.295442 -3.293767 ESP Fit Center 3550 is at 1.745424 0.592063 -3.293767 ESP Fit Center 3551 is at 2.747070 -0.639126 -3.293767 ESP Fit Center 3552 is at 3.154319 -0.723753 -3.293767 ESP Fit Center 3553 is at 3.569298 -0.695368 -3.293767 ESP Fit Center 3554 is at 3.961230 -0.556075 -3.293767 ESP Fit Center 3555 is at 4.301047 -0.316206 -3.293767 ESP Fit Center 3556 is at 4.563547 0.006450 -3.293767 ESP Fit Center 3557 is at 4.729261 0.387963 -3.293767 ESP Fit Center 3558 is at 4.458581 0.800037 -3.562391 ESP Fit Center 3559 is at 4.386210 1.210472 -3.562391 ESP Fit Center 3560 is at 4.177827 1.571403 -3.562391 ESP Fit Center 3561 is at 3.858565 1.839295 -3.562391 ESP Fit Center 3562 is at 3.466932 1.981838 -3.562391 ESP Fit Center 3563 is at 3.050166 1.981838 -3.562391 ESP Fit Center 3564 is at 2.658533 1.839295 -3.562391 ESP Fit Center 3565 is at 2.339271 1.571403 -3.562391 ESP Fit Center 3566 is at 2.130888 1.210472 -3.562391 ESP Fit Center 3567 is at 2.058517 0.800037 -3.562391 ESP Fit Center 3568 is at 2.130888 0.389602 -3.562391 ESP Fit Center 3569 is at 2.339271 0.028672 -3.562391 ESP Fit Center 3570 is at 2.658533 -0.239221 -3.562391 ESP Fit Center 3571 is at 3.050166 -0.381763 -3.562391 ESP Fit Center 3572 is at 3.466932 -0.381763 -3.562391 ESP Fit Center 3573 is at 3.858565 -0.239221 -3.562391 ESP Fit Center 3574 is at 4.177827 0.028672 -3.562391 ESP Fit Center 3575 is at 4.386210 0.389602 -3.562391 ESP Fit Center 3576 is at 4.085145 0.800037 -3.761996 ESP Fit Center 3577 is at 3.974402 1.213335 -3.761996 ESP Fit Center 3578 is at 3.671847 1.515890 -3.761996 ESP Fit Center 3579 is at 3.258549 1.626633 -3.761996 ESP Fit Center 3580 is at 2.845251 1.515890 -3.761996 ESP Fit Center 3581 is at 2.542696 1.213335 -3.761996 ESP Fit Center 3582 is at 2.431953 0.800037 -3.761996 ESP Fit Center 3583 is at 2.542696 0.386739 -3.761996 ESP Fit Center 3584 is at 2.845251 0.084184 -3.761996 ESP Fit Center 3585 is at 3.258549 -0.026559 -3.761996 ESP Fit Center 3586 is at 3.671847 0.084184 -3.761996 ESP Fit Center 3587 is at 3.974402 0.386739 -3.761996 ESP Fit Center 3588 is at 3.679944 0.800037 -3.884913 ESP Fit Center 3589 is at 3.469247 1.164976 -3.884913 ESP Fit Center 3590 is at 3.047851 1.164976 -3.884913 ESP Fit Center 3591 is at 2.837154 0.800037 -3.884913 ESP Fit Center 3592 is at 3.047851 0.435098 -3.884913 ESP Fit Center 3593 is at 3.469247 0.435098 -3.884913 ESP Fit Center 3594 is at 3.258549 0.800037 -3.926417 ESP Fit Center 3595 is at 3.553933 1.066478 2.119809 ESP Fit Center 3596 is at 3.975328 1.066478 2.078305 ESP Fit Center 3597 is at 3.764631 1.431417 2.078305 ESP Fit Center 3598 is at 3.343236 1.431417 2.078305 ESP Fit Center 3599 is at 4.380529 1.066478 1.955389 ESP Fit Center 3600 is at 4.269786 1.479776 1.955389 ESP Fit Center 3601 is at 3.967231 1.782331 1.955389 ESP Fit Center 3602 is at 3.553933 1.893074 1.955389 ESP Fit Center 3603 is at 3.140635 1.782331 1.955389 ESP Fit Center 3604 is at 4.269786 0.653180 1.955389 ESP Fit Center 3605 is at 4.753965 1.066478 1.755783 ESP Fit Center 3606 is at 4.681594 1.476913 1.755783 ESP Fit Center 3607 is at 4.473211 1.837844 1.755783 ESP Fit Center 3608 is at 4.153949 2.105736 1.755783 ESP Fit Center 3609 is at 3.762316 2.248279 1.755783 ESP Fit Center 3610 is at 3.345550 2.248279 1.755783 ESP Fit Center 3611 is at 2.953917 2.105736 1.755783 ESP Fit Center 3612 is at 4.473211 0.295112 1.755783 ESP Fit Center 3613 is at 4.681594 0.656043 1.755783 ESP Fit Center 3614 is at 5.081284 1.066478 1.487160 ESP Fit Center 3615 is at 5.024645 1.478552 1.487160 ESP Fit Center 3616 is at 4.858931 1.860065 1.487160 ESP Fit Center 3617 is at 4.596431 2.182721 1.487160 ESP Fit Center 3618 is at 4.256614 2.422590 1.487160 ESP Fit Center 3619 is at 3.864682 2.561883 1.487160 ESP Fit Center 3620 is at 3.449703 2.590268 1.487160 ESP Fit Center 3621 is at 4.596431 -0.049765 1.487160 ESP Fit Center 3622 is at 4.858931 0.272891 1.487160 ESP Fit Center 3623 is at 5.024645 0.654404 1.487160 ESP Fit Center 3624 is at 5.349907 1.066478 1.159841 ESP Fit Center 3625 is at 5.301497 1.480658 1.159841 ESP Fit Center 3626 is at 5.158874 1.872510 1.159841 ESP Fit Center 3627 is at 4.929729 2.220908 1.159841 ESP Fit Center 3628 is at 4.626415 2.507071 1.159841 ESP Fit Center 3629 is at 4.265282 2.715571 1.159841 ESP Fit Center 3630 is at 3.865801 2.835167 1.159841 ESP Fit Center 3631 is at 4.626415 -0.374115 1.159841 ESP Fit Center 3632 is at 4.929729 -0.087952 1.159841 ESP Fit Center 3633 is at 5.158874 0.260446 1.159841 ESP Fit Center 3634 is at 5.301497 0.652298 1.159841 ESP Fit Center 3635 is at 5.549513 1.066478 0.786405 ESP Fit Center 3636 is at 5.505905 1.481382 0.786405 ESP Fit Center 3637 is at 5.376986 1.878153 0.786405 ESP Fit Center 3638 is at 5.168391 2.239450 0.786405 ESP Fit Center 3639 is at 4.889237 2.549483 0.786405 ESP Fit Center 3640 is at 4.551723 2.794701 0.786405 ESP Fit Center 3641 is at 4.551723 -0.661745 0.786405 ESP Fit Center 3642 is at 4.889237 -0.416527 0.786405 ESP Fit Center 3643 is at 5.168391 -0.106494 0.786405 ESP Fit Center 3644 is at 5.376986 0.254803 0.786405 ESP Fit Center 3645 is at 5.505905 0.651574 0.786405 ESP Fit Center 3646 is at 5.672429 1.066478 0.381204 ESP Fit Center 3647 is at 5.631723 1.479776 0.381204 ESP Fit Center 3648 is at 5.511168 1.877191 0.381204 ESP Fit Center 3649 is at 5.315398 2.243451 0.381204 ESP Fit Center 3650 is at 5.051936 2.564481 0.381204 ESP Fit Center 3651 is at 4.730906 2.827943 0.381204 ESP Fit Center 3652 is at 4.730906 -0.694987 0.381204 ESP Fit Center 3653 is at 5.051936 -0.431525 0.381204 ESP Fit Center 3654 is at 5.315398 -0.110495 0.381204 ESP Fit Center 3655 is at 5.511168 0.255765 0.381204 ESP Fit Center 3656 is at 5.631723 0.653180 0.381204 ESP Fit Center 3657 is at 5.713933 1.066478 -0.040191 ESP Fit Center 3658 is at 5.674899 1.475261 -0.040191 ESP Fit Center 3659 is at 5.559208 1.869269 -0.040191 ESP Fit Center 3660 is at 5.371041 2.234262 -0.040191 ESP Fit Center 3661 is at 5.117199 2.557049 -0.040191 ESP Fit Center 3662 is at 4.806856 -0.693006 -0.040191 ESP Fit Center 3663 is at 5.117199 -0.424093 -0.040191 ESP Fit Center 3664 is at 5.371041 -0.101306 -0.040191 ESP Fit Center 3665 is at 5.559208 0.263687 -0.040191 ESP Fit Center 3666 is at 5.674899 0.657695 -0.040191 ESP Fit Center 3667 is at 5.672429 1.066478 -0.461586 ESP Fit Center 3668 is at 5.631723 1.479776 -0.461586 ESP Fit Center 3669 is at 5.511168 1.877191 -0.461586 ESP Fit Center 3670 is at 4.730906 -0.694987 -0.461586 ESP Fit Center 3671 is at 5.051936 -0.431525 -0.461586 ESP Fit Center 3672 is at 5.315398 -0.110495 -0.461586 ESP Fit Center 3673 is at 5.511168 0.255765 -0.461586 ESP Fit Center 3674 is at 5.631723 0.653180 -0.461586 ESP Fit Center 3675 is at 5.376986 0.254803 -0.866787 ESP Fit Center 3676 is at 5.505905 0.651574 -0.866787 ESP Fit Center 3677 is at -0.073787 -2.885319 1.687723 ESP Fit Center 3678 is at 0.299580 -3.087375 1.687723 ESP Fit Center 3679 is at 0.701112 -3.225221 1.687723 ESP Fit Center 3680 is at 1.119856 -3.295097 1.687723 ESP Fit Center 3681 is at 1.544391 -3.295097 1.687723 ESP Fit Center 3682 is at 0.307005 -3.345371 1.335336 ESP Fit Center 3683 is at 0.707747 -3.468984 1.335336 ESP Fit Center 3684 is at 1.122437 -3.531488 1.335336 ESP Fit Center 3685 is at 1.541811 -3.531488 1.335336 ESP Fit Center 3686 is at 1.956500 -3.468984 1.335336 ESP Fit Center 3687 is at 2.357242 -3.345371 1.335336 ESP Fit Center 3688 is at 0.210788 -3.508816 0.955231 ESP Fit Center 3689 is at 0.607962 -3.637865 0.955231 ESP Fit Center 3690 is at 1.019231 -3.710383 0.955231 ESP Fit Center 3691 is at 1.436591 -3.724958 0.955231 ESP Fit Center 3692 is at 1.851917 -3.681305 0.955231 ESP Fit Center 3693 is at 2.257126 -3.580275 0.955231 ESP Fit Center 3694 is at 2.644331 -3.423834 0.955231 ESP Fit Center 3695 is at 3.005995 -3.215028 0.955231 ESP Fit Center 3696 is at 3.335079 -2.957919 0.955231 ESP Fit Center 3697 is at 0.014766 -3.572243 0.553910 ESP Fit Center 3698 is at 0.404900 -3.722500 0.553910 ESP Fit Center 3699 is at 0.811579 -3.819417 0.553910 ESP Fit Center 3700 is at 1.227548 -3.861264 0.553910 ESP Fit Center 3701 is at 1.645383 -3.847294 0.553910 ESP Fit Center 3702 is at 2.057628 -3.777757 0.553910 ESP Fit Center 3703 is at 2.456926 -3.653893 0.553910 ESP Fit Center 3704 is at 2.836152 -3.477914 0.553910 ESP Fit Center 3705 is at 3.188539 -3.252959 0.553910 ESP Fit Center 3706 is at 3.507798 -2.983042 0.553910 ESP Fit Center 3707 is at 3.788232 -2.672981 0.553910 ESP Fit Center 3708 is at 4.024836 -2.328308 0.553910 ESP Fit Center 3709 is at 4.213389 -1.955174 0.553910 ESP Fit Center 3710 is at 4.350526 -1.560237 0.553910 ESP Fit Center 3711 is at 4.433800 -1.150546 0.553910 ESP Fit Center 3712 is at 0.102837 -3.701173 0.138241 ESP Fit Center 3713 is at 0.500724 -3.836237 0.138241 ESP Fit Center 3714 is at 2.561411 -3.701173 0.138241 ESP Fit Center 3715 is at 2.938264 -3.515329 0.138241 ESP Fit Center 3716 is at 3.287637 -3.281886 0.138241 ESP Fit Center 3717 is at 3.603550 -3.004838 0.138241 ESP Fit Center 3718 is at 3.880598 -2.688925 0.138241 ESP Fit Center 3719 is at 4.114041 -2.339552 0.138241 ESP Fit Center 3720 is at 4.299885 -1.962698 0.138241 ESP Fit Center 3721 is at 4.434949 -1.564811 0.138241 ESP Fit Center 3722 is at 4.516924 -1.152698 0.138241 ESP Fit Center 3723 is at 3.352231 -3.266546 -0.284664 ESP Fit Center 3724 is at 3.659576 -2.987423 -0.284664 ESP Fit Center 3725 is at 3.928704 -2.671290 -0.284664 ESP Fit Center 3726 is at 4.155196 -2.323336 -0.284664 ESP Fit Center 3727 is at 4.335334 -1.949277 -0.284664 ESP Fit Center 3728 is at 4.466159 -1.555252 -0.284664 ESP Fit Center 3729 is at 4.545523 -1.147734 -0.284664 ESP Fit Center 3730 is at 3.880598 -2.688925 -0.707568 ESP Fit Center 3731 is at 4.114041 -2.339552 -0.707568 ESP Fit Center 3732 is at 4.299885 -1.962698 -0.707568 ESP Fit Center 3733 is at 4.434949 -1.564811 -0.707568 ESP Fit Center 3734 is at 4.516924 -1.152698 -0.707568 ESP Fit Center 3735 is at 4.024836 -2.328308 -1.123237 ESP Fit Center 3736 is at 4.213389 -1.955174 -1.123237 ESP Fit Center 3737 is at 4.350526 -1.560237 -1.123237 ESP Fit Center 3738 is at 4.433800 -1.150546 -1.123237 ESP Fit Center 3739 is at 4.066703 -1.950925 -1.524558 ESP Fit Center 3740 is at 4.209535 -1.558496 -1.524558 ESP Fit Center 3741 is at 4.296362 -1.150008 -1.524558 ESP Fit Center 3742 is at 4.013387 -1.560472 -1.904664 ESP Fit Center 3743 is at 3.763314 -1.568040 -2.257051 ESP Fit Center 3744 is at -0.360965 0.810043 -2.575690 ESP Fit Center 3745 is at -0.615746 0.472658 -2.575690 ESP Fit Center 3746 is at -0.804194 0.094202 -2.575690 ESP Fit Center 3747 is at 0.225246 0.899111 -2.855128 ESP Fit Center 3748 is at -0.099820 0.622998 -2.855128 ESP Fit Center 3749 is at -0.357930 0.283460 -2.855128 ESP Fit Center 3750 is at -0.537015 -0.103625 -2.855128 ESP Fit Center 3751 is at -0.628701 -0.520159 -2.855128 ESP Fit Center 3752 is at -0.628701 -0.946664 -2.855128 ESP Fit Center 3753 is at -0.537015 -1.363198 -2.855128 ESP Fit Center 3754 is at 1.332124 0.886588 -3.090586 ESP Fit Center 3755 is at 0.912837 0.831388 -3.090586 ESP Fit Center 3756 is at 0.522124 0.669550 -3.090586 ESP Fit Center 3757 is at 0.186611 0.412101 -3.090586 ESP Fit Center 3758 is at -0.070837 0.076588 -3.090586 ESP Fit Center 3759 is at -0.232676 -0.314125 -3.090586 ESP Fit Center 3760 is at -0.287876 -0.733412 -3.090586 ESP Fit Center 3761 is at 2.572018 -0.733412 -3.278033 ESP Fit Center 3762 is at 1.547429 0.487646 -3.278033 ESP Fit Center 3763 is at 1.116818 0.487646 -3.278033 ESP Fit Center 3764 is at 0.712177 0.340368 -3.278033 ESP Fit Center 3765 is at 0.382310 0.063577 -3.278033 ESP Fit Center 3766 is at 0.167004 -0.309343 -3.278033 ESP Fit Center 3767 is at 0.092229 -0.733412 -3.278033 ESP Fit Center 3768 is at 2.058350 -0.314125 -3.414263 ESP Fit Center 3769 is at 1.751411 -0.007185 -3.414263 ESP Fit Center 3770 is at 1.332124 0.105162 -3.414263 ESP Fit Center 3771 is at 0.912837 -0.007185 -3.414263 ESP Fit Center 3772 is at 0.605898 -0.314125 -3.414263 ESP Fit Center 3773 is at 0.493550 -0.733412 -3.414263 ESP Fit Center 3774 is at 1.543576 -0.367165 -3.496945 ESP Fit Center 3775 is at 1.120671 -0.367165 -3.496945 ESP Fit Center 3776 is at -0.249762 -3.478179 0.670238 ESP Fit Center 3777 is at -0.347356 -3.601283 -0.164108 ESP Fit Center 3778 is at -0.976708 -0.131185 -2.569825 ESP Fit Center 3779 is at -1.189562 -0.499858 -2.569825 ESP Fit Center 3780 is at -1.263485 -0.919097 -2.569825 ESP Fit Center 3781 is at -0.872056 -0.919097 -2.731960 ESP Fit Center 3782 is at -0.760275 -1.336270 -2.731960 ESP Fit Center 3783 is at 0.502168 -3.903860 -0.027115 ESP Fit Center 3784 is at 0.902458 -4.052111 -0.027115 ESP Fit Center 3785 is at 1.324397 -4.116750 -0.027115 ESP Fit Center 3786 is at 1.750710 -4.095130 -0.027115 ESP Fit Center 3787 is at 2.163945 -3.988136 -0.027115 ESP Fit Center 3788 is at 2.547183 -3.800149 -0.027115 ESP Fit Center 3789 is at 0.040520 -3.851422 -0.393152 ESP Fit Center 3790 is at 0.402597 -4.075610 -0.393152 ESP Fit Center 3791 is at 0.799704 -4.229450 -0.393152 ESP Fit Center 3792 is at 1.218317 -4.307703 -0.393152 ESP Fit Center 3793 is at 1.644182 -4.307703 -0.393152 ESP Fit Center 3794 is at 2.062795 -4.229450 -0.393152 ESP Fit Center 3795 is at 2.459901 -4.075610 -0.393152 ESP Fit Center 3796 is at 2.821979 -3.851422 -0.393152 ESP Fit Center 3797 is at 3.136696 -3.564519 -0.393152 ESP Fit Center 3798 is at -0.139009 -3.881160 -0.786801 ESP Fit Center 3799 is at 0.209805 -4.125402 -0.786801 ESP Fit Center 3800 is at 0.595732 -4.305363 -0.786801 ESP Fit Center 3801 is at 1.007046 -4.415574 -0.786801 ESP Fit Center 3802 is at 1.431249 -4.452687 -0.786801 ESP Fit Center 3803 is at 1.855452 -4.415574 -0.786801 ESP Fit Center 3804 is at 2.266766 -4.305363 -0.786801 ESP Fit Center 3805 is at 2.652694 -4.125402 -0.786801 ESP Fit Center 3806 is at 3.001508 -3.881160 -0.786801 ESP Fit Center 3807 is at 3.302611 -3.580057 -0.786801 ESP Fit Center 3808 is at 3.546853 -3.231243 -0.786801 ESP Fit Center 3809 is at -0.381866 -3.747529 -1.197324 ESP Fit Center 3810 is at -0.062108 -4.028951 -1.197324 ESP Fit Center 3811 is at 0.300611 -4.252286 -1.197324 ESP Fit Center 3812 is at 0.695856 -4.411109 -1.197324 ESP Fit Center 3813 is at 1.112258 -4.500850 -1.197324 ESP Fit Center 3814 is at 1.537836 -4.518928 -1.197324 ESP Fit Center 3815 is at 1.960348 -4.464824 -1.197324 ESP Fit Center 3816 is at 2.367638 -4.340092 -1.197324 ESP Fit Center 3817 is at 2.747991 -4.148322 -1.197324 ESP Fit Center 3818 is at 3.090463 -3.895031 -1.197324 ESP Fit Center 3819 is at 3.385203 -3.587505 -1.197324 ESP Fit Center 3820 is at 3.623731 -3.234592 -1.197324 ESP Fit Center 3821 is at 3.799185 -2.846443 -1.197324 ESP Fit Center 3822 is at -0.381866 -3.747529 -1.613524 ESP Fit Center 3823 is at -0.062108 -4.028951 -1.613524 ESP Fit Center 3824 is at 0.300611 -4.252286 -1.613524 ESP Fit Center 3825 is at 0.695856 -4.411109 -1.613524 ESP Fit Center 3826 is at 1.112258 -4.500850 -1.613524 ESP Fit Center 3827 is at 1.537836 -4.518928 -1.613524 ESP Fit Center 3828 is at 1.960348 -4.464824 -1.613524 ESP Fit Center 3829 is at 2.367638 -4.340092 -1.613524 ESP Fit Center 3830 is at 2.747991 -4.148322 -1.613524 ESP Fit Center 3831 is at 3.090463 -3.895031 -1.613524 ESP Fit Center 3832 is at 3.385203 -3.587505 -1.613524 ESP Fit Center 3833 is at 3.623731 -3.234592 -1.613524 ESP Fit Center 3834 is at 3.799185 -2.846443 -1.613524 ESP Fit Center 3835 is at 3.906518 -2.434226 -1.613524 ESP Fit Center 3836 is at 3.874138 -2.009798 -2.024048 ESP Fit Center 3837 is at -0.440112 -3.580057 -2.024048 ESP Fit Center 3838 is at -0.139009 -3.881160 -2.024048 ESP Fit Center 3839 is at 0.209805 -4.125402 -2.024048 ESP Fit Center 3840 is at 0.595732 -4.305363 -2.024048 ESP Fit Center 3841 is at 1.007046 -4.415574 -2.024048 ESP Fit Center 3842 is at 1.431249 -4.452687 -2.024048 ESP Fit Center 3843 is at 1.855452 -4.415574 -2.024048 ESP Fit Center 3844 is at 2.266766 -4.305363 -2.024048 ESP Fit Center 3845 is at 2.652694 -4.125402 -2.024048 ESP Fit Center 3846 is at 3.001508 -3.881160 -2.024048 ESP Fit Center 3847 is at 3.302611 -3.580057 -2.024048 ESP Fit Center 3848 is at 3.546853 -3.231243 -2.024048 ESP Fit Center 3849 is at 3.726814 -2.845315 -2.024048 ESP Fit Center 3850 is at 3.837025 -2.434001 -2.024048 ESP Fit Center 3851 is at 3.738998 -2.009798 -2.417697 ESP Fit Center 3852 is at 3.699704 -1.585751 -2.417697 ESP Fit Center 3853 is at -0.530838 -3.224671 -2.417697 ESP Fit Center 3854 is at -0.274198 -3.564519 -2.417697 ESP Fit Center 3855 is at 0.040520 -3.851422 -2.417697 ESP Fit Center 3856 is at 0.402597 -4.075610 -2.417697 ESP Fit Center 3857 is at 0.799704 -4.229450 -2.417697 ESP Fit Center 3858 is at 1.218317 -4.307703 -2.417697 ESP Fit Center 3859 is at 1.644182 -4.307703 -2.417697 ESP Fit Center 3860 is at 2.062795 -4.229450 -2.417697 ESP Fit Center 3861 is at 2.459901 -4.075610 -2.417697 ESP Fit Center 3862 is at 2.821979 -3.851422 -2.417697 ESP Fit Center 3863 is at 3.136696 -3.564519 -2.417697 ESP Fit Center 3864 is at 3.393337 -3.224671 -2.417697 ESP Fit Center 3865 is at 3.583161 -2.843453 -2.417697 ESP Fit Center 3866 is at 3.699704 -2.433846 -2.417697 ESP Fit Center 3867 is at 3.540909 -2.009798 -2.783734 ESP Fit Center 3868 is at 3.497724 -1.585127 -2.783734 ESP Fit Center 3869 is at 3.369937 -1.177842 -2.783734 ESP Fit Center 3870 is at -0.667586 -1.796368 -2.783734 ESP Fit Center 3871 is at -0.667586 -2.223229 -2.783734 ESP Fit Center 3872 is at -0.581660 -2.641353 -2.783734 ESP Fit Center 3873 is at -0.413324 -3.033620 -2.783734 ESP Fit Center 3874 is at -0.169472 -3.383972 -2.783734 ESP Fit Center 3875 is at 0.139914 -3.678066 -2.783734 ESP Fit Center 3876 is at 0.502168 -3.903860 -2.783734 ESP Fit Center 3877 is at 0.902458 -4.052111 -2.783734 ESP Fit Center 3878 is at 1.324397 -4.116750 -2.783734 ESP Fit Center 3879 is at 1.750710 -4.095130 -2.783734 ESP Fit Center 3880 is at 2.163945 -3.988136 -2.783734 ESP Fit Center 3881 is at 2.547183 -3.800149 -2.783734 ESP Fit Center 3882 is at 2.884735 -3.538864 -2.783734 ESP Fit Center 3883 is at 3.162781 -3.214980 -2.783734 ESP Fit Center 3884 is at 3.369937 -2.841755 -2.783734 ESP Fit Center 3885 is at 3.497724 -2.434470 -2.783734 ESP Fit Center 3886 is at 3.285274 -2.009798 -3.112174 ESP Fit Center 3887 is at 3.235298 -1.582231 -3.112174 ESP Fit Center 3888 is at 3.088066 -1.177714 -3.112174 ESP Fit Center 3889 is at -0.310964 -1.375685 -3.112174 ESP Fit Center 3890 is at -0.410239 -1.794559 -3.112174 ESP Fit Center 3891 is at -0.410239 -2.225037 -3.112174 ESP Fit Center 3892 is at -0.310964 -2.643912 -3.112174 ESP Fit Center 3893 is at -0.117765 -3.028601 -3.112174 ESP Fit Center 3894 is at 0.158941 -3.358367 -3.112174 ESP Fit Center 3895 is at 0.504237 -3.615430 -3.112174 ESP Fit Center 3896 is at 0.899509 -3.785934 -3.112174 ESP Fit Center 3897 is at 1.323447 -3.860686 -3.112174 ESP Fit Center 3898 is at 1.753197 -3.835656 -3.112174 ESP Fit Center 3899 is at 2.165591 -3.712193 -3.112174 ESP Fit Center 3900 is at 2.538396 -3.496954 -3.112174 ESP Fit Center 3901 is at 2.851514 -3.201542 -3.112174 ESP Fit Center 3902 is at 3.088066 -2.841883 -3.112174 ESP Fit Center 3903 is at 3.235298 -2.437366 -3.112174 ESP Fit Center 3904 is at 2.979065 -2.009798 -3.394058 ESP Fit Center 3905 is at 2.921668 -1.592202 -3.394058 ESP Fit Center 3906 is at 2.753733 -1.205578 -3.394058 ESP Fit Center 3907 is at 2.487716 -0.878599 -3.394058 ESP Fit Center 3908 is at 0.230591 -1.032990 -3.394058 ESP Fit Center 3909 is at 0.011575 -1.393147 -3.394058 ESP Fit Center 3910 is at -0.102150 -1.799037 -3.394058 ESP Fit Center 3911 is at -0.102150 -2.220559 -3.394058 ESP Fit Center 3912 is at 0.011575 -2.626450 -3.394058 ESP Fit Center 3913 is at 0.230591 -2.986606 -3.394058 ESP Fit Center 3914 is at 0.538654 -3.274317 -3.394058 ESP Fit Center 3915 is at 0.912917 -3.468245 -3.394058 ESP Fit Center 3916 is at 1.325623 -3.554006 -3.394058 ESP Fit Center 3917 is at 1.746162 -3.525240 -3.394058 ESP Fit Center 3918 is at 2.143345 -3.384081 -3.394058 ESP Fit Center 3919 is at 2.487716 -3.140998 -3.394058 ESP Fit Center 3920 is at 2.753733 -2.814019 -3.394058 ESP Fit Center 3921 is at 2.921668 -2.427394 -3.394058 ESP Fit Center 3922 is at 2.630637 -2.009798 -3.621698 ESP Fit Center 3923 is at 2.558305 -1.599584 -3.621698 ESP Fit Center 3924 is at 2.350033 -1.238847 -3.621698 ESP Fit Center 3925 is at 2.030943 -0.971098 -3.621698 ESP Fit Center 3926 is at 1.639521 -0.828632 -3.621698 ESP Fit Center 3927 is at 1.222978 -0.828632 -3.621698 ESP Fit Center 3928 is at 0.831556 -0.971098 -3.621698 ESP Fit Center 3929 is at 0.512465 -1.238847 -3.621698 ESP Fit Center 3930 is at 0.304194 -1.599584 -3.621698 ESP Fit Center 3931 is at 0.231862 -2.009798 -3.621698 ESP Fit Center 3932 is at 0.304194 -2.420013 -3.621698 ESP Fit Center 3933 is at 0.512465 -2.780750 -3.621698 ESP Fit Center 3934 is at 0.831556 -3.048498 -3.621698 ESP Fit Center 3935 is at 1.222978 -3.190964 -3.621698 ESP Fit Center 3936 is at 1.639521 -3.190964 -3.621698 ESP Fit Center 3937 is at 2.030943 -3.048498 -3.621698 ESP Fit Center 3938 is at 2.350033 -2.780750 -3.621698 ESP Fit Center 3939 is at 2.558305 -2.420013 -3.621698 ESP Fit Center 3940 is at 2.249492 -2.009798 -3.788884 ESP Fit Center 3941 is at 2.139868 -1.600677 -3.788884 ESP Fit Center 3942 is at 1.840371 -1.301179 -3.788884 ESP Fit Center 3943 is at 1.431249 -1.191556 -3.788884 ESP Fit Center 3944 is at 1.022128 -1.301179 -3.788884 ESP Fit Center 3945 is at 0.722630 -1.600677 -3.788884 ESP Fit Center 3946 is at 0.613007 -2.009798 -3.788884 ESP Fit Center 3947 is at 0.722630 -2.418920 -3.788884 ESP Fit Center 3948 is at 1.022128 -2.718417 -3.788884 ESP Fit Center 3949 is at 1.431249 -2.828041 -3.788884 ESP Fit Center 3950 is at 1.840371 -2.718417 -3.788884 ESP Fit Center 3951 is at 2.139868 -2.418920 -3.788884 ESP Fit Center 3952 is at 1.846028 -2.009798 -3.891055 ESP Fit Center 3953 is at 1.638638 -1.650590 -3.891055 ESP Fit Center 3954 is at 1.223860 -1.650590 -3.891055 ESP Fit Center 3955 is at 1.016471 -2.009798 -3.891055 ESP Fit Center 3956 is at 1.223860 -2.369007 -3.891055 ESP Fit Center 3957 is at 1.638638 -2.369007 -3.891055 ESP Fit Center 3958 is at 1.431249 -2.009798 -3.925424 ESP Fit Center 3959 is at 2.698689 -2.529527 2.934952 ESP Fit Center 3960 is at 3.071494 -2.314288 2.934952 ESP Fit Center 3961 is at 3.384612 -2.018876 2.934952 ESP Fit Center 3962 is at 3.621164 -1.659216 2.934952 ESP Fit Center 3963 is at 4.074007 -0.827132 2.606512 ESP Fit Center 3964 is at 4.030822 -0.402460 2.606512 ESP Fit Center 3965 is at 3.903035 0.004825 2.606512 ESP Fit Center 3966 is at 1.857495 -2.934084 2.606512 ESP Fit Center 3967 is at 2.283808 -2.912463 2.606512 ESP Fit Center 3968 is at 2.697043 -2.805470 2.606512 ESP Fit Center 3969 is at 3.080281 -2.617482 2.606512 ESP Fit Center 3970 is at 3.417833 -2.356198 2.606512 ESP Fit Center 3971 is at 3.695879 -2.032313 2.606512 ESP Fit Center 3972 is at 3.903035 -1.659088 2.606512 ESP Fit Center 3973 is at 4.030822 -1.251803 2.606512 ESP Fit Center 3974 is at 4.272096 -0.827132 2.240475 ESP Fit Center 3975 is at 4.232802 -0.403084 2.240475 ESP Fit Center 3976 is at 4.116259 0.006523 2.240475 ESP Fit Center 3977 is at 3.926435 0.387741 2.240475 ESP Fit Center 3978 is at 1.332802 -3.046784 2.240475 ESP Fit Center 3979 is at 1.751415 -3.125036 2.240475 ESP Fit Center 3980 is at 2.177279 -3.125036 2.240475 ESP Fit Center 3981 is at 2.595893 -3.046784 2.240475 ESP Fit Center 3982 is at 2.992999 -2.892944 2.240475 ESP Fit Center 3983 is at 3.355077 -2.668755 2.240475 ESP Fit Center 3984 is at 3.669794 -2.381852 2.240475 ESP Fit Center 3985 is at 3.926435 -2.042005 2.240475 ESP Fit Center 3986 is at 4.116259 -1.660787 2.240475 ESP Fit Center 3987 is at 4.232802 -1.251180 2.240475 ESP Fit Center 3988 is at 4.407236 -0.827132 1.846826 ESP Fit Center 3989 is at 4.370123 -0.402929 1.846826 ESP Fit Center 3990 is at 4.259912 0.008385 1.846826 ESP Fit Center 3991 is at 1.540144 -3.232908 1.846826 ESP Fit Center 3992 is at 1.964347 -3.270020 1.846826 ESP Fit Center 3993 is at 2.388550 -3.232908 1.846826 ESP Fit Center 3994 is at 2.799864 -3.122696 1.846826 ESP Fit Center 3995 is at 3.185792 -2.942735 1.846826 ESP Fit Center 3996 is at 3.534606 -2.698493 1.846826 ESP Fit Center 3997 is at 3.835708 -2.397390 1.846826 ESP Fit Center 3998 is at 4.079951 -2.048576 1.846826 ESP Fit Center 3999 is at 4.259912 -1.662649 1.846826 ESP Fit Center 4000 is at 4.370123 -1.251335 1.846826 ESP Fit Center 4001 is at 4.475740 -0.827132 1.436303 ESP Fit Center 4002 is at 4.439616 -0.402704 1.436303 ESP Fit Center 4003 is at 2.493446 -3.282157 1.436303 ESP Fit Center 4004 is at 2.900736 -3.157426 1.436303 ESP Fit Center 4005 is at 3.281089 -2.965656 1.436303 ESP Fit Center 4006 is at 3.623561 -2.712365 1.436303 ESP Fit Center 4007 is at 3.918301 -2.404839 1.436303 ESP Fit Center 4008 is at 4.156829 -2.051925 1.436303 ESP Fit Center 4009 is at 4.332283 -1.663777 1.436303 ESP Fit Center 4010 is at 4.439616 -1.251559 1.436303 ESP Fit Center 4011 is at 4.475740 -0.827132 1.020103 ESP Fit Center 4012 is at 3.623561 -2.712365 1.020103 ESP Fit Center 4013 is at 3.918301 -2.404839 1.020103 ESP Fit Center 4014 is at 4.156829 -2.051925 1.020103 ESP Fit Center 4015 is at 4.332283 -1.663777 1.020103 ESP Fit Center 4016 is at 4.439616 -1.251559 1.020103 ESP Fit Center 4017 is at 0.502959 0.103704 4.858764 ESP Fit Center 4018 is at 0.391178 -0.313469 4.858764 ESP Fit Center 4019 is at 1.012671 0.893683 4.696629 ESP Fit Center 4020 is at 0.612637 0.748083 4.696629 ESP Fit Center 4021 is at 0.286526 0.474444 4.696629 ESP Fit Center 4022 is at 0.073673 0.105771 4.696629 ESP Fit Center 4023 is at -0.000250 -0.313469 4.696629 ESP Fit Center 4024 is at 0.073673 -0.732708 4.696629 ESP Fit Center 4025 is at 0.286526 -1.101381 4.696629 ESP Fit Center 4026 is at 1.225524 1.273552 4.475257 ESP Fit Center 4027 is at 0.814773 1.219475 4.475257 ESP Fit Center 4028 is at 0.432014 1.060931 4.475257 ESP Fit Center 4029 is at 0.103331 0.808724 4.475257 ESP Fit Center 4030 is at -0.148876 0.480041 4.475257 ESP Fit Center 4031 is at -0.307420 0.097282 4.475257 ESP Fit Center 4032 is at -0.361496 -0.313469 4.475257 ESP Fit Center 4033 is at -0.307420 -0.724220 4.475257 ESP Fit Center 4034 is at 0.103331 -1.435661 4.475257 ESP Fit Center 4035 is at 0.432014 -1.687868 4.475257 ESP Fit Center 4036 is at 1.650358 1.547852 4.200100 ESP Fit Center 4037 is at 1.225524 1.595720 4.200100 ESP Fit Center 4038 is at 0.800690 1.547852 4.200100 ESP Fit Center 4039 is at 0.397158 1.406651 4.200100 ESP Fit Center 4040 is at 0.035165 1.179195 4.200100 ESP Fit Center 4041 is at -0.267139 0.876891 4.200100 ESP Fit Center 4042 is at -0.494595 0.514897 4.200100 ESP Fit Center 4043 is at -0.635797 0.111366 4.200100 ESP Fit Center 4044 is at 0.397158 -2.033588 4.200100 ESP Fit Center 4045 is at 0.800690 -2.174790 4.200100 ESP Fit Center 4046 is at 2.492569 1.465847 3.877931 ESP Fit Center 4047 is at 2.132934 1.673482 3.877931 ESP Fit Center 4048 is at -0.204918 1.337350 3.877931 ESP Fit Center 4049 is at -0.491488 1.036804 3.877931 ESP Fit Center 4050 is at -0.716000 0.687457 3.877931 ESP Fit Center 4051 is at -0.870340 0.301933 3.877931 ESP Fit Center 4052 is at 0.511095 -2.377677 3.877931 ESP Fit Center 4053 is at 0.914659 -2.475581 3.877931 ESP Fit Center 4054 is at 1.329459 -2.495340 3.877931 ESP Fit Center 4055 is at 2.771890 1.529418 3.516686 ESP Fit Center 4056 is at 2.428383 1.769944 3.516686 ESP Fit Center 4057 is at -0.617363 1.232897 3.516686 ESP Fit Center 4058 is at -0.857888 0.889390 3.516686 ESP Fit Center 4059 is at -1.035111 0.509335 3.516686 ESP Fit Center 4060 is at 0.807776 -2.682638 3.516686 ESP Fit Center 4061 is at 1.225524 -2.719186 3.516686 ESP Fit Center 4062 is at 1.643273 -2.682638 3.516686 ESP Fit Center 4063 is at 3.483883 0.908694 3.125257 ESP Fit Center 4064 is at 3.251921 1.263739 3.125257 ESP Fit Center 4065 is at 2.964683 1.575762 3.125257 ESP Fit Center 4066 is at -1.032835 0.908694 3.125257 ESP Fit Center 4067 is at 1.013473 -2.872551 3.125257 ESP Fit Center 4068 is at 1.437576 -2.872551 3.125257 ESP Fit Center 4069 is at 1.855895 -2.802746 3.125257 ESP Fit Center 4070 is at 2.257019 -2.665040 3.125257 ESP Fit Center 4071 is at 2.630006 -2.463189 3.125257 ESP Fit Center 4072 is at 3.859450 0.103704 2.713284 ESP Fit Center 4073 is at 3.761762 0.510605 2.713284 ESP Fit Center 4074 is at 3.601623 0.897214 2.713284 ESP Fit Center 4075 is at 3.382977 1.254013 2.713284 ESP Fit Center 4076 is at 3.111207 1.572214 2.713284 ESP Fit Center 4077 is at 0.808351 -2.947395 2.713284 ESP Fit Center 4078 is at 1.225524 -2.980227 2.713284 ESP Fit Center 4079 is at 1.642697 -2.947395 2.713284 ESP Fit Center 4080 is at 3.645171 0.884575 2.290911 ESP Fit Center 4081 is at 3.433933 1.239892 2.290911 ESP Fit Center 4082 is at 3.170932 1.558799 2.290911 ESP Fit Center 4083 is at 0.915879 -2.995654 2.290911 ESP Fit Center 4084 is at 1.645773 1.791330 3.968901 ESP Fit Center 4085 is at 1.254140 1.933873 3.968901 ESP Fit Center 4086 is at 0.837373 1.933873 3.968901 ESP Fit Center 4087 is at 0.445741 1.791330 3.968901 ESP Fit Center 4088 is at 0.126479 1.523438 3.968901 ESP Fit Center 4089 is at 2.088255 1.868315 3.700277 ESP Fit Center 4090 is at 1.748437 2.108184 3.700277 ESP Fit Center 4091 is at 1.356505 2.247477 3.700277 ESP Fit Center 4092 is at 0.941527 2.275862 3.700277 ESP Fit Center 4093 is at 0.534278 2.191235 3.700277 ESP Fit Center 4094 is at 0.164964 1.999872 3.700277 ESP Fit Center 4095 is at -0.139026 1.715965 3.700277 ESP Fit Center 4096 is at 2.421553 1.906502 3.372958 ESP Fit Center 4097 is at 2.118238 2.192665 3.372958 ESP Fit Center 4098 is at 1.757106 2.401165 3.372958 ESP Fit Center 4099 is at 1.357624 2.520762 3.372958 ESP Fit Center 4100 is at 0.941330 2.545008 3.372958 ESP Fit Center 4101 is at 0.530665 2.472597 3.372958 ESP Fit Center 4102 is at 0.147770 2.307432 3.372958 ESP Fit Center 4103 is at -0.186716 2.058417 3.372958 ESP Fit Center 4104 is at -0.454758 1.738976 3.372958 ESP Fit Center 4105 is at -0.641907 1.366332 3.372958 ESP Fit Center 4106 is at 2.660215 1.925045 2.999523 ESP Fit Center 4107 is at 2.381060 2.235077 2.999523 ESP Fit Center 4108 is at 2.043547 2.480295 2.999523 ESP Fit Center 4109 is at 1.662425 2.649981 2.999523 ESP Fit Center 4110 is at 1.254352 2.736720 2.999523 ESP Fit Center 4111 is at 0.837162 2.736720 2.999523 ESP Fit Center 4112 is at 0.429089 2.649981 2.999523 ESP Fit Center 4113 is at 0.047967 2.480295 2.999523 ESP Fit Center 4114 is at -0.289547 2.235077 2.999523 ESP Fit Center 4115 is at -0.568701 1.925045 2.999523 ESP Fit Center 4116 is at -0.777296 1.563748 2.999523 ESP Fit Center 4117 is at 2.807222 1.929046 2.594322 ESP Fit Center 4118 is at 2.543760 2.250075 2.594322 ESP Fit Center 4119 is at 2.222730 2.513537 2.594322 ESP Fit Center 4120 is at 1.856470 2.709308 2.594322 ESP Fit Center 4121 is at 2.862864 1.919856 2.172926 ESP Fit Center 4122 is at 2.609022 2.242643 2.172926 ESP Fit Center 4123 is at -0.557660 -0.812399 4.380478 ESP Fit Center 4124 is at -0.446917 -1.225698 4.380478 ESP Fit Center 4125 is at -0.144362 -1.528253 4.380478 ESP Fit Center 4126 is at -0.858725 -0.401964 4.180873 ESP Fit Center 4127 is at -0.931095 -0.812399 4.180873 ESP Fit Center 4128 is at -0.858725 -1.222835 4.180873 ESP Fit Center 4129 is at -0.650341 -1.583765 4.180873 ESP Fit Center 4130 is at -0.331080 -1.851657 4.180873 ESP Fit Center 4131 is at 0.060553 -1.994200 4.180873 ESP Fit Center 4132 is at -0.915847 0.151493 3.912249 ESP Fit Center 4133 is at -1.131967 -0.203901 3.912249 ESP Fit Center 4134 is at -1.244189 -0.604425 3.912249 ESP Fit Center 4135 is at -1.244189 -1.020374 3.912249 ESP Fit Center 4136 is at -1.131967 -1.420898 3.912249 ESP Fit Center 4137 is at -0.915847 -1.776292 3.912249 ESP Fit Center 4138 is at -0.611857 -2.060199 3.912249 ESP Fit Center 4139 is at -0.242542 -2.251562 3.912249 ESP Fit Center 4140 is at 0.164706 -2.336190 3.912249 ESP Fit Center 4141 is at -1.231578 0.174505 3.584930 ESP Fit Center 4142 is at -1.418728 -0.198140 3.584930 ESP Fit Center 4143 is at -1.514894 -0.603900 3.584930 ESP Fit Center 4144 is at -1.514894 -1.020899 3.584930 ESP Fit Center 4145 is at -1.418728 -1.426659 3.584930 ESP Fit Center 4146 is at -1.231578 -1.799304 3.584930 ESP Fit Center 4147 is at -0.963536 -2.118744 3.584930 ESP Fit Center 4148 is at -0.629051 -2.367759 3.584930 ESP Fit Center 4149 is at -0.246155 -2.532924 3.584930 ESP Fit Center 4150 is at 0.164510 -2.605335 3.584930 ESP Fit Center 4151 is at -1.345522 0.360573 3.211495 ESP Fit Center 4152 is at -1.554117 -0.000724 3.211495 ESP Fit Center 4153 is at -1.683035 -0.397495 3.211495 ESP Fit Center 4154 is at -1.726644 -0.812399 3.211495 ESP Fit Center 4155 is at -1.683035 -1.227304 3.211495 ESP Fit Center 4156 is at -1.554117 -1.624075 3.211495 ESP Fit Center 4157 is at -1.345522 -1.985372 3.211495 ESP Fit Center 4158 is at -1.066367 -2.295404 3.211495 ESP Fit Center 4159 is at -0.728854 -2.540622 3.211495 ESP Fit Center 4160 is at -0.347732 -2.710309 3.211495 ESP Fit Center 4161 is at 0.060341 -2.797047 3.211495 ESP Fit Center 4162 is at 0.477531 -2.797047 3.211495 ESP Fit Center 4163 is at -1.492529 0.364574 2.806294 ESP Fit Center 4164 is at -1.688299 -0.001686 2.806294 ESP Fit Center 4165 is at -1.808854 -0.399101 2.806294 ESP Fit Center 4166 is at -1.849560 -0.812399 2.806294 ESP Fit Center 4167 is at -1.808854 -1.225698 2.806294 ESP Fit Center 4168 is at -1.688299 -1.623113 2.806294 ESP Fit Center 4169 is at -1.492529 -1.989373 2.806294 ESP Fit Center 4170 is at -1.229067 -2.310403 2.806294 ESP Fit Center 4171 is at -0.908037 -2.573865 2.806294 ESP Fit Center 4172 is at -0.541777 -2.769635 2.806294 ESP Fit Center 4173 is at -0.144362 -2.890189 2.806294 ESP Fit Center 4174 is at 0.268936 -2.930896 2.806294 ESP Fit Center 4175 is at -0.437531 -2.853601 2.384899 ESP Fit Center 4176 is at -0.038464 -2.950414 2.384899 ESP Fit Center 4177 is at 0.371713 -2.969953 2.384899 ESP Fit Center 4178 is at -0.144362 -2.890189 1.963504 ESP Fit Center 4179 is at 0.268936 -2.930896 1.963504 ESP Fit Center 4180 is at 1.801902 -0.466695 5.360214 ESP Fit Center 4181 is at 2.223297 -0.466695 5.318710 ESP Fit Center 4182 is at 2.012600 -0.101756 5.318710 ESP Fit Center 4183 is at 1.591205 -0.101756 5.318710 ESP Fit Center 4184 is at 1.380507 -0.466695 5.318710 ESP Fit Center 4185 is at 1.591205 -0.831634 5.318710 ESP Fit Center 4186 is at 2.012600 -0.831634 5.318710 ESP Fit Center 4187 is at 2.628499 -0.466695 5.195793 ESP Fit Center 4188 is at 2.517756 -0.053397 5.195793 ESP Fit Center 4189 is at 2.215200 0.249158 5.195793 ESP Fit Center 4190 is at 1.801902 0.359901 5.195793 ESP Fit Center 4191 is at 1.388604 0.249158 5.195793 ESP Fit Center 4192 is at 1.086049 -0.053397 5.195793 ESP Fit Center 4193 is at 0.975306 -0.466695 5.195793 ESP Fit Center 4194 is at 1.086049 -0.879993 5.195793 ESP Fit Center 4195 is at 1.388604 -1.182549 5.195793 ESP Fit Center 4196 is at 1.801902 -1.293291 5.195793 ESP Fit Center 4197 is at 2.215200 -1.182549 5.195793 ESP Fit Center 4198 is at 2.517756 -0.879993 5.195793 ESP Fit Center 4199 is at 3.001934 -0.466695 4.996188 ESP Fit Center 4200 is at 2.929563 -0.056260 4.996188 ESP Fit Center 4201 is at 2.721180 0.304670 4.996188 ESP Fit Center 4202 is at 2.401918 0.572563 4.996188 ESP Fit Center 4203 is at 2.010286 0.715105 4.996188 ESP Fit Center 4204 is at 1.593519 0.715105 4.996188 ESP Fit Center 4205 is at 1.201886 0.572563 4.996188 ESP Fit Center 4206 is at 0.882625 0.304670 4.996188 ESP Fit Center 4207 is at 0.674241 -0.056260 4.996188 ESP Fit Center 4208 is at 0.601871 -0.466695 4.996188 ESP Fit Center 4209 is at 0.674241 -0.877130 4.996188 ESP Fit Center 4210 is at 0.882625 -1.238061 4.996188 ESP Fit Center 4211 is at 1.201886 -1.505953 4.996188 ESP Fit Center 4212 is at 1.593519 -1.648496 4.996188 ESP Fit Center 4213 is at 2.010286 -1.648496 4.996188 ESP Fit Center 4214 is at 2.401918 -1.505953 4.996188 ESP Fit Center 4215 is at 2.721180 -1.238061 4.996188 ESP Fit Center 4216 is at 2.929563 -0.877130 4.996188 ESP Fit Center 4217 is at 3.329253 -0.466695 4.727564 ESP Fit Center 4218 is at 3.272615 -0.054621 4.727564 ESP Fit Center 4219 is at 3.106900 0.326892 4.727564 ESP Fit Center 4220 is at 2.844400 0.649548 4.727564 ESP Fit Center 4221 is at 2.504583 0.889417 4.727564 ESP Fit Center 4222 is at 2.112651 1.028710 4.727564 ESP Fit Center 4223 is at 1.697672 1.057095 4.727564 ESP Fit Center 4224 is at 1.290424 0.972468 4.727564 ESP Fit Center 4225 is at 0.617119 -1.430588 4.727564 ESP Fit Center 4226 is at 0.921109 -1.714495 4.727564 ESP Fit Center 4227 is at 1.290424 -1.905858 4.727564 ESP Fit Center 4228 is at 1.697672 -1.990485 4.727564 ESP Fit Center 4229 is at 2.112651 -1.962100 4.727564 ESP Fit Center 4230 is at 2.504583 -1.822807 4.727564 ESP Fit Center 4231 is at 2.844400 -1.582938 4.727564 ESP Fit Center 4232 is at 3.106900 -1.260282 4.727564 ESP Fit Center 4233 is at 3.272615 -0.878769 4.727564 ESP Fit Center 4234 is at 3.597877 -0.466695 4.400245 ESP Fit Center 4235 is at 3.549466 -0.052515 4.400245 ESP Fit Center 4236 is at 3.406844 0.339337 4.400245 ESP Fit Center 4237 is at 3.177699 0.687735 4.400245 ESP Fit Center 4238 is at 2.874384 0.973897 4.400245 ESP Fit Center 4239 is at 2.513251 1.182397 4.400245 ESP Fit Center 4240 is at 2.113770 1.301994 4.400245 ESP Fit Center 4241 is at 1.697476 1.326241 4.400245 ESP Fit Center 4242 is at 0.903915 -2.022055 4.400245 ESP Fit Center 4243 is at 1.286811 -2.187220 4.400245 ESP Fit Center 4244 is at 1.697476 -2.259631 4.400245 ESP Fit Center 4245 is at 2.113770 -2.235385 4.400245 ESP Fit Center 4246 is at 2.513251 -2.115788 4.400245 ESP Fit Center 4247 is at 2.874384 -1.907288 4.400245 ESP Fit Center 4248 is at 3.177699 -1.621125 4.400245 ESP Fit Center 4249 is at 3.406844 -1.272727 4.400245 ESP Fit Center 4250 is at 3.549466 -0.880875 4.400245 ESP Fit Center 4251 is at 3.797482 -0.466695 4.026810 ESP Fit Center 4252 is at 3.753874 -0.051791 4.026810 ESP Fit Center 4253 is at 3.624955 0.344980 4.026810 ESP Fit Center 4254 is at 3.416360 0.706277 4.026810 ESP Fit Center 4255 is at 3.137206 1.016310 4.026810 ESP Fit Center 4256 is at 2.799692 1.261528 4.026810 ESP Fit Center 4257 is at 2.418570 1.431214 4.026810 ESP Fit Center 4258 is at 1.593307 -2.451343 4.026810 ESP Fit Center 4259 is at 2.010497 -2.451343 4.026810 ESP Fit Center 4260 is at 2.418570 -2.364604 4.026810 ESP Fit Center 4261 is at 2.799692 -2.194918 4.026810 ESP Fit Center 4262 is at 3.137206 -1.949700 4.026810 ESP Fit Center 4263 is at 3.416360 -1.639668 4.026810 ESP Fit Center 4264 is at 3.624955 -1.278371 4.026810 ESP Fit Center 4265 is at 3.753874 -0.881600 4.026810 ESP Fit Center 4266 is at 3.920399 -0.466695 3.621609 ESP Fit Center 4267 is at 3.879692 -0.053397 3.621609 ESP Fit Center 4268 is at 3.759138 0.344018 3.621609 ESP Fit Center 4269 is at 3.563368 0.710278 3.621609 ESP Fit Center 4270 is at 3.299905 1.031308 3.621609 ESP Fit Center 4271 is at 2.978876 1.294770 3.621609 ESP Fit Center 4272 is at 2.215200 -2.544485 3.621609 ESP Fit Center 4273 is at 2.612616 -2.423930 3.621609 ESP Fit Center 4274 is at 2.978876 -2.228160 3.621609 ESP Fit Center 4275 is at 3.299905 -1.964698 3.621609 ESP Fit Center 4276 is at 3.563368 -1.643669 3.621609 ESP Fit Center 4277 is at 3.759138 -1.277409 3.621609 ESP Fit Center 4278 is at 3.879692 -0.879993 3.621609 ESP Fit Center 4279 is at 3.961902 -0.466695 3.200214 ESP Fit Center 4280 is at 3.922868 -0.057913 3.200214 ESP Fit Center 4281 is at 3.807177 0.336096 3.200214 ESP Fit Center 4282 is at 3.619010 0.701089 3.200214 ESP Fit Center 4283 is at 2.699199 -2.431500 3.200214 ESP Fit Center 4284 is at 3.054825 -2.226179 3.200214 ESP Fit Center 4285 is at 3.365168 -1.957266 3.200214 ESP Fit Center 4286 is at 3.619010 -1.634479 3.200214 ESP Fit Center 4287 is at 3.807177 -1.269486 3.200214 ESP Fit Center 4288 is at 3.922868 -0.875478 3.200214 ESP Fit Center 4289 is at 3.920399 -0.466695 2.778818 ESP Fit Center 4290 is at 3.879692 -0.053397 2.778818 ESP Fit Center 4291 is at -1.847564 -0.177103 2.699157 ESP Fit Center 4292 is at -2.299293 -0.599137 2.703303 ESP Fit Center 4293 is at -1.876920 -0.599137 2.670061 ESP Fit Center 4294 is at -2.088107 -0.233351 2.670061 ESP Fit Center 4295 is at -2.510480 -0.233351 2.670061 ESP Fit Center 4296 is at -2.721667 -0.599137 2.670061 ESP Fit Center 4297 is at -2.510480 -0.964923 2.670061 ESP Fit Center 4298 is at -2.088107 -0.964923 2.670061 ESP Fit Center 4299 is at -3.021858 -0.181964 2.571155 ESP Fit Center 4300 is at -3.133639 -0.599137 2.571155 ESP Fit Center 4301 is at -3.021858 -1.016310 2.571155 ESP Fit Center 4302 is at -2.716466 -1.321702 2.571155 ESP Fit Center 4303 is at -3.451145 -0.179897 2.409020 ESP Fit Center 4304 is at -3.525068 -0.599137 2.409020 ESP Fit Center 4305 is at -3.451145 -1.018376 2.409020 ESP Fit Center 4306 is at -3.832237 -0.188386 2.187648 ESP Fit Center 4307 is at -3.886314 -0.599137 2.187648 ESP Fit Center 4308 is at -3.832237 -1.009888 2.187648 ESP Fit Center 4309 is at -4.160614 -0.174302 1.912491 ESP Fit Center 4310 is at -4.208482 -0.599137 1.912491 ESP Fit Center 4311 is at -4.473748 -0.806772 1.590323 ESP Fit Center 4312 is at -1.576729 -1.016310 -2.564550 ESP Fit Center 4313 is at -1.042309 1.268955 2.796637 ESP Fit Center 4314 is at -0.829456 2.476107 2.502354 ESP Fit Center 4315 is at -1.655197 2.330506 -2.309081 ESP Fit Center 4316 is at -1.459482 1.991519 -2.471216 ESP Fit Center 4317 is at -0.619936 1.268955 -2.570122 ESP Fit Center 4318 is at -0.831123 1.634740 -2.570122 ESP Fit Center 4319 is at -1.253496 1.634740 -2.570122 ESP Fit Center 4320 is at -0.831123 0.903169 -2.570122 ESP Fit Center 4321 is at -1.042309 1.268955 -2.603363 ESP Fit Center 4322 is at -3.354041 -1.554692 2.500087 ESP Fit Center 4323 is at -3.465822 -1.971865 2.500087 ESP Fit Center 4324 is at -3.570474 -1.183952 2.337952 ESP Fit Center 4325 is at -3.783328 -1.552625 2.337952 ESP Fit Center 4326 is at -3.857251 -1.971865 2.337952 ESP Fit Center 4327 is at -3.783328 -2.391104 2.337952 ESP Fit Center 4328 is at -4.005876 -1.178355 2.116580 ESP Fit Center 4329 is at -4.164420 -1.561114 2.116580 ESP Fit Center 4330 is at -4.218497 -1.971865 2.116580 ESP Fit Center 4331 is at -4.164420 -2.382616 2.116580 ESP Fit Center 4332 is at -4.005876 -2.765375 2.116580 ESP Fit Center 4333 is at -4.351596 -1.143499 1.841423 ESP Fit Center 4334 is at -4.124140 -3.162224 1.841423 ESP Fit Center 4335 is at -3.821836 -3.464528 1.841423 ESP Fit Center 4336 is at -4.061919 -3.622683 1.519255 ESP Fit Center 4337 is at -3.723649 -3.863564 1.519255 ESP Fit Center 4338 is at -3.834335 -4.055277 1.158009 ESP Fit Center 4339 is at -3.454280 -4.232500 1.158009 ESP Fit Center 4340 is at -4.035959 -4.121585 0.766580 ESP Fit Center 4341 is at -3.662971 -4.323436 0.766580 ESP Fit Center 4342 is at -3.261847 -4.461142 0.766580 ESP Fit Center 4343 is at -3.842159 -4.347964 0.354608 ESP Fit Center 4344 is at -3.455550 -4.508103 0.354608 ESP Fit Center 4345 is at -3.048649 -4.605791 0.354608 ESP Fit Center 4346 is at -2.631476 -4.638623 0.354608 ESP Fit Center 4347 is at -3.735962 -4.435624 -0.067765 ESP Fit Center 4348 is at -3.346926 -4.575349 -0.067765 ESP Fit Center 4349 is at -2.941122 -4.654050 -0.067765 ESP Fit Center 4350 is at -2.528059 -4.669883 -0.067765 ESP Fit Center 4351 is at -2.117420 -4.622477 -0.067765 ESP Fit Center 4352 is at -1.718831 -4.512943 -0.067765 ESP Fit Center 4353 is at -1.341633 -4.343848 -0.067765 ESP Fit Center 4354 is at -0.994668 -4.119155 -0.067765 ESP Fit Center 4355 is at -0.686068 -3.844132 -0.067765 ESP Fit Center 4356 is at -3.842159 -4.347964 -0.490139 ESP Fit Center 4357 is at -3.455550 -4.508103 -0.490139 ESP Fit Center 4358 is at -3.048649 -4.605791 -0.490139 ESP Fit Center 4359 is at -2.631476 -4.638623 -0.490139 ESP Fit Center 4360 is at -2.214303 -4.605791 -0.490139 ESP Fit Center 4361 is at -1.807403 -4.508103 -0.490139 ESP Fit Center 4362 is at -1.420793 -4.347964 -0.490139 ESP Fit Center 4363 is at -4.035959 -4.121585 -0.902111 ESP Fit Center 4364 is at -3.662971 -4.323436 -0.902111 ESP Fit Center 4365 is at -3.261847 -4.461142 -0.902111 ESP Fit Center 4366 is at -2.843528 -4.530947 -0.902111 ESP Fit Center 4367 is at -2.419425 -4.530947 -0.902111 ESP Fit Center 4368 is at -3.834335 -4.055277 -1.293540 ESP Fit Center 4369 is at -3.454280 -4.232500 -1.293540 ESP Fit Center 4370 is at -3.049225 -4.341034 -1.293540 ESP Fit Center 4371 is at -4.061919 -3.622683 -1.654786 ESP Fit Center 4372 is at -3.723649 -3.863564 -1.654786 ESP Fit Center 4373 is at -4.124140 -3.162224 -1.976954 ESP Fit Center 4374 is at -3.821836 -3.464528 -1.976954 ESP Fit Center 4375 is at -4.164420 -1.561114 -2.252111 ESP Fit Center 4376 is at -4.218497 -1.971865 -2.252111 ESP Fit Center 4377 is at -4.164420 -2.382616 -2.252111 ESP Fit Center 4378 is at -4.005876 -2.765375 -2.252111 ESP Fit Center 4379 is at -3.783328 -1.552625 -2.473483 ESP Fit Center 4380 is at -3.857251 -1.971865 -2.473483 ESP Fit Center 4381 is at -3.783328 -2.391104 -2.473483 ESP Fit Center 4382 is at -3.354041 -1.554692 -2.635618 ESP Fit Center 4383 is at -4.221077 0.070349 1.934782 ESP Fit Center 4384 is at -4.443626 -0.303922 1.713410 ESP Fit Center 4385 is at -4.865605 2.505282 -0.470936 ESP Fit Center 4386 is at -4.636707 2.647042 -0.893309 ESP Fit Center 4387 is at -4.954909 2.375272 -0.893309 ESP Fit Center 4388 is at -4.473708 2.639309 -1.305282 ESP Fit Center 4389 is at -4.808385 2.378819 -1.305282 ESP Fit Center 4390 is at -4.272085 2.573001 -1.696710 ESP Fit Center 4391 is at -4.615591 2.332475 -1.696710 ESP Fit Center 4392 is at -4.912113 2.035954 -1.696710 ESP Fit Center 4393 is at -3.783656 2.553797 -2.057956 ESP Fit Center 4394 is at -4.161399 2.381288 -2.057956 ESP Fit Center 4395 is at -4.499668 2.140407 -2.057956 ESP Fit Center 4396 is at -4.786238 1.839862 -2.057956 ESP Fit Center 4397 is at -5.010750 1.490514 -2.057956 ESP Fit Center 4398 is at -4.786238 -0.860684 -2.057956 ESP Fit Center 4399 is at -4.499668 -1.161230 -2.057956 ESP Fit Center 4400 is at -4.259585 1.982252 -2.380124 ESP Fit Center 4401 is at -4.561890 1.679948 -2.380124 ESP Fit Center 4402 is at -4.789345 1.317954 -2.380124 ESP Fit Center 4403 is at -4.930547 0.914423 -2.380124 ESP Fit Center 4404 is at -4.978414 0.489589 -2.380124 ESP Fit Center 4405 is at -4.930547 0.064754 -2.380124 ESP Fit Center 4406 is at -4.789345 -0.338777 -2.380124 ESP Fit Center 4407 is at -4.561890 -0.700771 -2.380124 ESP Fit Center 4408 is at -4.259585 -1.003075 -2.380124 ESP Fit Center 4409 is at -3.897592 -1.230531 -2.380124 ESP Fit Center 4410 is at -0.657826 2.631145 2.482453 ESP Fit Center 4411 is at -0.548149 3.275524 2.320318 ESP Fit Center 4412 is at -0.874259 3.001884 2.320318 ESP Fit Center 4413 is at -0.346013 3.746916 2.098946 ESP Fit Center 4414 is at -0.728772 3.588372 2.098946 ESP Fit Center 4415 is at -1.057454 3.336165 2.098946 ESP Fit Center 4416 is at 0.064738 4.123160 1.823788 ESP Fit Center 4417 is at -0.360096 4.075293 1.823788 ESP Fit Center 4418 is at -0.763627 3.934091 1.823788 ESP Fit Center 4419 is at -1.125621 3.706635 1.823788 ESP Fit Center 4420 is at 0.579718 4.336745 1.501620 ESP Fit Center 4421 is at 0.168674 4.395844 1.501620 ESP Fit Center 4422 is at -1.365704 3.864790 1.501620 ESP Fit Center 4423 is at 1.267597 4.297385 1.140374 ESP Fit Center 4424 is at 0.887542 4.474607 1.140374 ESP Fit Center 4425 is at 1.803898 4.103202 0.748946 ESP Fit Center 4426 is at 1.469221 4.363692 0.748946 ESP Fit Center 4427 is at 1.096233 4.565543 0.748946 ESP Fit Center 4428 is at 1.950422 4.099655 0.336973 ESP Fit Center 4429 is at 1.632220 4.371425 0.336973 ESP Fit Center 4430 is at 1.275422 4.590071 0.336973 ESP Fit Center 4431 is at 1.701547 4.361263 -0.085400 ESP Fit Center 4432 is at 1.354582 4.585955 -0.085400 ESP Fit Center 4433 is at 1.632220 4.371425 -0.507773 ESP Fit Center 4434 is at 1.469221 4.363692 -0.919746 ESP Fit Center 4435 is at 1.267597 4.297385 -1.311174 ESP Fit Center 4436 is at 1.331783 3.993288 -1.672420 ESP Fit Center 4437 is at 1.255098 3.706635 -1.994588 ESP Fit Center 4438 is at 0.893104 3.934091 -1.994588 ESP Fit Center 4439 is at 0.858249 3.588372 -2.269746 ESP Fit Center 4440 is at 0.475490 3.746916 -2.269746 ESP Fit Center 4441 is at -1.309661 3.007482 -2.269746 ESP Fit Center 4442 is at -1.468205 2.624723 -2.269746 ESP Fit Center 4443 is at 0.277592 3.421124 -2.491118 ESP Fit Center 4444 is at -0.148115 3.421124 -2.491118 ESP Fit Center 4445 is at -0.548149 3.275524 -2.491118 ESP Fit Center 4446 is at -0.874259 3.001884 -2.491118 ESP Fit Center 4447 is at -1.087113 2.633211 -2.491118 ESP Fit Center 4448 is at -1.161036 2.213972 -2.491118 ESP Fit Center 4449 is at 0.064738 3.048318 -2.653253 ESP Fit Center 4450 is at -0.352434 2.936537 -2.653253 ESP Fit Center 4451 is at -0.657826 2.631145 -2.653253 ESP Fit Center 4452 is at -0.769607 2.213972 -2.653253 ESP Fit Center 4453 is at -0.657826 1.796799 -2.653253 ESP Fit Center 4454 is at -1.184581 3.155684 2.166162 ESP Fit Center 4455 is at -1.546575 3.383139 2.166162 ESP Fit Center 4456 is at -1.950106 3.524341 2.166162 ESP Fit Center 4457 is at -2.374940 3.572208 2.166162 ESP Fit Center 4458 is at -1.467530 3.649971 1.843994 ESP Fit Center 4459 is at -1.859961 3.785793 1.843994 ESP Fit Center 4460 is at -2.271005 3.844892 1.843994 ESP Fit Center 4461 is at -2.685805 3.825132 1.843994 ESP Fit Center 4462 is at -3.089370 3.727229 1.843994 ESP Fit Center 4463 is at -3.467113 3.554719 1.843994 ESP Fit Center 4464 is at -3.805383 3.313838 1.843994 ESP Fit Center 4465 is at -1.552137 3.923655 1.482748 ESP Fit Center 4466 is at -1.957192 4.032189 1.482748 ESP Fit Center 4467 is at -3.577799 3.746433 1.482748 ESP Fit Center 4468 is at -3.921306 3.505907 1.482748 ESP Fit Center 4469 is at -4.217827 3.209385 1.482748 ESP Fit Center 4470 is at -4.458353 2.865879 1.482748 ESP Fit Center 4471 is at -4.635575 2.485824 1.482748 ESP Fit Center 4472 is at -4.744110 2.080768 1.482748 ESP Fit Center 4473 is at -4.780658 1.663020 1.482748 ESP Fit Center 4474 is at -4.401337 3.240228 1.091320 ESP Fit Center 4475 is at -4.633299 2.885183 1.091320 ESP Fit Center 4476 is at -4.803660 2.496800 1.091320 ESP Fit Center 4477 is at -4.907771 2.085675 1.091320 ESP Fit Center 4478 is at -4.751040 2.873703 0.679347 ESP Fit Center 4479 is at -4.911178 2.487094 0.679347 ESP Fit Center 4480 is at -4.879197 2.672326 0.256974 ESP Fit Center 4481 is at -4.911178 2.487094 -0.165399 ESP Fit Center 4482 is at -1.762053 2.724572 -2.148744 ESP Fit Center 4483 is at -4.462008 -1.703998 1.907516 ESP Fit Center 4484 is at -4.572751 -2.117296 1.907516 ESP Fit Center 4485 is at -4.462008 -2.530594 1.907516 ESP Fit Center 4486 is at -4.665432 -1.345930 1.707910 ESP Fit Center 4487 is at -4.873816 -1.706861 1.707910 ESP Fit Center 4488 is at -4.946186 -2.117296 1.707910 ESP Fit Center 4489 is at -4.873816 -2.527731 1.707910 ESP Fit Center 4490 is at -4.665432 -2.888661 1.707910 ESP Fit Center 4491 is at -4.346171 -3.156554 1.707910 ESP Fit Center 4492 is at -4.626948 -0.869496 1.439287 ESP Fit Center 4493 is at -4.930938 -1.153403 1.439287 ESP Fit Center 4494 is at -5.147058 -1.508798 1.439287 ESP Fit Center 4495 is at -5.259280 -1.909322 1.439287 ESP Fit Center 4496 is at -5.259280 -2.325270 1.439287 ESP Fit Center 4497 is at -5.147058 -2.725794 1.439287 ESP Fit Center 4498 is at -4.930938 -3.081188 1.439287 ESP Fit Center 4499 is at -4.626948 -3.365095 1.439287 ESP Fit Center 4500 is at -4.257633 -3.556459 1.439287 ESP Fit Center 4501 is at -5.246669 -1.130392 1.111968 ESP Fit Center 4502 is at -5.433819 -1.503036 1.111968 ESP Fit Center 4503 is at -5.529985 -1.908796 1.111968 ESP Fit Center 4504 is at -5.529985 -2.325796 1.111968 ESP Fit Center 4505 is at -5.433819 -2.731555 1.111968 ESP Fit Center 4506 is at -5.246669 -3.104200 1.111968 ESP Fit Center 4507 is at -4.978627 -3.423640 1.111968 ESP Fit Center 4508 is at -4.644142 -3.672655 1.111968 ESP Fit Center 4509 is at -4.261246 -3.837820 1.111968 ESP Fit Center 4510 is at -5.569208 -1.305620 0.738532 ESP Fit Center 4511 is at -5.698126 -1.702391 0.738532 ESP Fit Center 4512 is at -5.741735 -2.117296 0.738532 ESP Fit Center 4513 is at -5.698126 -2.532200 0.738532 ESP Fit Center 4514 is at -5.569208 -2.928971 0.738532 ESP Fit Center 4515 is at -5.360613 -3.290268 0.738532 ESP Fit Center 4516 is at -5.081458 -3.600301 0.738532 ESP Fit Center 4517 is at -4.743945 -3.845519 0.738532 ESP Fit Center 4518 is at -4.362823 -4.015205 0.738532 ESP Fit Center 4519 is at -5.703390 -1.306582 0.333331 ESP Fit Center 4520 is at -5.823945 -1.703998 0.333331 ESP Fit Center 4521 is at -5.864651 -2.117296 0.333331 ESP Fit Center 4522 is at -5.823945 -2.530594 0.333331 ESP Fit Center 4523 is at -5.703390 -2.928009 0.333331 ESP Fit Center 4524 is at -5.507620 -3.294269 0.333331 ESP Fit Center 4525 is at -5.244158 -3.615299 0.333331 ESP Fit Center 4526 is at -4.923128 -3.878761 0.333331 ESP Fit Center 4527 is at -4.556868 -4.074531 0.333331 ESP Fit Center 4528 is at -4.159453 -4.195086 0.333331 ESP Fit Center 4529 is at -5.666039 -1.127526 -0.088064 ESP Fit Center 4530 is at -5.818660 -1.508753 -0.088064 ESP Fit Center 4531 is at -5.896374 -1.911975 -0.088064 ESP Fit Center 4532 is at -5.896374 -2.322617 -0.088064 ESP Fit Center 4533 is at -5.818660 -2.725838 -0.088064 ESP Fit Center 4534 is at -5.666039 -3.107065 -0.088064 ESP Fit Center 4535 is at -5.444029 -3.452519 -0.088064 ESP Fit Center 4536 is at -5.160654 -3.749715 -0.088064 ESP Fit Center 4537 is at -4.826155 -3.987911 -0.088064 ESP Fit Center 4538 is at -4.452622 -4.158498 -0.088064 ESP Fit Center 4539 is at -5.703390 -1.306582 -0.509459 ESP Fit Center 4540 is at -5.823945 -1.703998 -0.509459 ESP Fit Center 4541 is at -5.864651 -2.117296 -0.509459 ESP Fit Center 4542 is at -5.823945 -2.530594 -0.509459 ESP Fit Center 4543 is at -5.703390 -2.928009 -0.509459 ESP Fit Center 4544 is at -5.507620 -3.294269 -0.509459 ESP Fit Center 4545 is at -5.244158 -3.615299 -0.509459 ESP Fit Center 4546 is at -4.923128 -3.878761 -0.509459 ESP Fit Center 4547 is at -4.556868 -4.074531 -0.509459 ESP Fit Center 4548 is at -4.159453 -4.195086 -0.509459 ESP Fit Center 4549 is at -5.569208 -1.305620 -0.914660 ESP Fit Center 4550 is at -5.698126 -1.702391 -0.914660 ESP Fit Center 4551 is at -5.741735 -2.117296 -0.914660 ESP Fit Center 4552 is at -5.698126 -2.532200 -0.914660 ESP Fit Center 4553 is at -5.569208 -2.928971 -0.914660 ESP Fit Center 4554 is at -5.360613 -3.290268 -0.914660 ESP Fit Center 4555 is at -5.081458 -3.600301 -0.914660 ESP Fit Center 4556 is at -4.743945 -3.845519 -0.914660 ESP Fit Center 4557 is at -4.362823 -4.015205 -0.914660 ESP Fit Center 4558 is at -5.433819 -1.503036 -1.288096 ESP Fit Center 4559 is at -5.529985 -1.908796 -1.288096 ESP Fit Center 4560 is at -5.529985 -2.325796 -1.288096 ESP Fit Center 4561 is at -5.433819 -2.731555 -1.288096 ESP Fit Center 4562 is at -5.246669 -3.104200 -1.288096 ESP Fit Center 4563 is at -4.978627 -3.423640 -1.288096 ESP Fit Center 4564 is at -4.644142 -3.672655 -1.288096 ESP Fit Center 4565 is at -4.261246 -3.837820 -1.288096 ESP Fit Center 4566 is at -4.930938 -1.153403 -1.615415 ESP Fit Center 4567 is at -5.147058 -1.508798 -1.615415 ESP Fit Center 4568 is at -5.259280 -1.909322 -1.615415 ESP Fit Center 4569 is at -5.259280 -2.325270 -1.615415 ESP Fit Center 4570 is at -5.147058 -2.725794 -1.615415 ESP Fit Center 4571 is at -4.930938 -3.081188 -1.615415 ESP Fit Center 4572 is at -4.626948 -3.365095 -1.615415 ESP Fit Center 4573 is at -4.257633 -3.556459 -1.615415 ESP Fit Center 4574 is at -4.665432 -1.345930 -1.884038 ESP Fit Center 4575 is at -4.873816 -1.706861 -1.884038 ESP Fit Center 4576 is at -4.946186 -2.117296 -1.884038 ESP Fit Center 4577 is at -4.873816 -2.527731 -1.884038 ESP Fit Center 4578 is at -4.665432 -2.888661 -1.884038 ESP Fit Center 4579 is at -4.346171 -3.156554 -1.884038 ESP Fit Center 4580 is at -4.462008 -1.703998 -2.083644 ESP Fit Center 4581 is at -4.572751 -2.117296 -2.083644 ESP Fit Center 4582 is at -4.462008 -2.530594 -2.083644 ESP Fit Center 4583 is at -2.173477 -2.493602 2.943943 ESP Fit Center 4584 is at -1.752082 -2.493602 2.902440 ESP Fit Center 4585 is at -1.962779 -2.128664 2.902440 ESP Fit Center 4586 is at -2.384174 -2.128664 2.902440 ESP Fit Center 4587 is at -2.594872 -2.493602 2.902440 ESP 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Center 4750 is at -2.187073 -2.383474 -3.143413 ESP Fit Center 4751 is at -1.848492 2.304944 -2.368282 ESP Fit Center 4752 is at -2.229614 2.474631 -2.368282 ESP Fit Center 4753 is at -2.637687 2.561369 -2.368282 ESP Fit Center 4754 is at -3.054877 2.561369 -2.368282 ESP Fit Center 4755 is at -3.462950 2.474631 -2.368282 ESP Fit Center 4756 is at -3.844072 2.304944 -2.368282 ESP Fit Center 4757 is at -4.181585 2.059726 -2.368282 ESP Fit Center 4758 is at -1.050308 0.576722 -2.741718 ESP Fit Center 4759 is at -1.098718 0.990902 -2.741718 ESP Fit Center 4760 is at -1.241341 1.382753 -2.741718 ESP Fit Center 4761 is at -1.470486 1.731152 -2.741718 ESP Fit Center 4762 is at -1.773800 2.017314 -2.741718 ESP Fit Center 4763 is at -2.134933 2.225814 -2.741718 ESP Fit Center 4764 is at -2.534414 2.345411 -2.741718 ESP Fit Center 4765 is at -2.950709 2.369657 -2.741718 ESP Fit Center 4766 is at -3.361373 2.297246 -2.741718 ESP Fit Center 4767 is at -3.744269 2.132081 -2.741718 ESP Fit Center 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1.213593 ESP Fit Center 4859 is at -5.690956 0.632638 1.213593 ESP Fit Center 4860 is at -5.690956 0.216690 1.213593 ESP Fit Center 4861 is at -5.578735 -0.183834 1.213593 ESP Fit Center 4862 is at -5.362615 -0.539228 1.213593 ESP Fit Center 4863 is at -5.058624 -0.823135 1.213593 ESP Fit Center 4864 is at -5.075819 1.980024 0.886274 ESP Fit Center 4865 is at -5.410304 1.731009 0.886274 ESP Fit Center 4866 is at -5.678346 1.411568 0.886274 ESP Fit Center 4867 is at -5.865495 1.038924 0.886274 ESP Fit Center 4868 is at -5.961662 0.633164 0.886274 ESP Fit Center 4869 is at -5.961662 0.216164 0.886274 ESP Fit Center 4870 is at -5.865495 -0.189595 0.886274 ESP Fit Center 4871 is at -5.678346 -0.562240 0.886274 ESP Fit Center 4872 is at -5.410304 -0.881680 0.886274 ESP Fit Center 4873 is at -5.175621 2.152887 0.512838 ESP Fit Center 4874 is at -5.513135 1.907669 0.512838 ESP Fit Center 4875 is at -5.792289 1.597637 0.512838 ESP Fit Center 4876 is at -6.000884 1.236340 0.512838 ESP Fit Center 4877 is at -6.129803 0.839569 0.512838 ESP Fit Center 4878 is at -6.173411 0.424664 0.512838 ESP Fit Center 4879 is at -6.129803 0.009760 0.512838 ESP Fit Center 4880 is at -6.000884 -0.387011 0.512838 ESP Fit Center 4881 is at -5.792289 -0.748308 0.512838 ESP Fit Center 4882 is at -4.988545 2.381899 0.107637 ESP Fit Center 4883 is at -5.354805 2.186129 0.107637 ESP Fit Center 4884 is at -5.675834 1.922667 0.107637 ESP Fit Center 4885 is at -5.939297 1.601638 0.107637 ESP Fit Center 4886 is at -6.135067 1.235378 0.107637 ESP Fit Center 4887 is at -6.255621 0.837962 0.107637 ESP Fit Center 4888 is at -6.296328 0.424664 0.107637 ESP Fit Center 4889 is at -6.255621 0.011366 0.107637 ESP Fit Center 4890 is at -6.135067 -0.386049 0.107637 ESP Fit Center 4891 is at -5.939297 -0.752309 0.107637 ESP Fit Center 4892 is at -5.675834 -1.073339 0.107637 ESP Fit Center 4893 is at -5.257831 2.295279 -0.313758 ESP Fit Center 4894 is at -5.592331 2.057083 -0.313758 ESP Fit Center 4895 is at 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Fit Center 4968 is at -0.940152 5.118646 0.542287 ESP Fit Center 4969 is at -1.321274 4.948959 0.542287 ESP Fit Center 4970 is at -1.658788 4.703741 0.542287 ESP Fit Center 4971 is at 1.174519 4.718740 0.137086 ESP Fit Center 4972 is at 0.853489 4.982202 0.137086 ESP Fit Center 4973 is at 0.487229 5.177972 0.137086 ESP Fit Center 4974 is at 0.089814 5.298527 0.137086 ESP Fit Center 4975 is at -0.323484 5.339233 0.137086 ESP Fit Center 4976 is at -0.736782 5.298527 0.137086 ESP Fit Center 4977 is at -1.134197 5.177972 0.137086 ESP Fit Center 4978 is at -1.500458 4.982202 0.137086 ESP Fit Center 4979 is at -1.821487 4.718740 0.137086 ESP Fit Center 4980 is at 1.239781 4.711307 -0.284309 ESP Fit Center 4981 is at 0.929439 4.980221 -0.284309 ESP Fit Center 4982 is at 0.573812 5.185542 -0.284309 ESP Fit Center 4983 is at 0.185755 5.319850 -0.284309 ESP Fit Center 4984 is at -0.220707 5.378290 -0.284309 ESP Fit Center 4985 is at -0.630884 5.358751 -0.284309 ESP Fit Center 4986 is at 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-1.110906 ESP Fit Center 5005 is at -1.321274 4.948959 -1.110906 ESP Fit Center 5006 is at -1.658788 4.703741 -1.110906 ESP Fit Center 5007 is at 1.052312 4.375167 -1.484341 ESP Fit Center 5008 is at 0.748997 4.661329 -1.484341 ESP Fit Center 5009 is at 0.387865 4.869829 -1.484341 ESP Fit Center 5010 is at -0.011616 4.989426 -1.484341 ESP Fit Center 5011 is at -0.427911 5.013673 -1.484341 ESP Fit Center 5012 is at -0.838575 4.941261 -1.484341 ESP Fit Center 5013 is at -1.221471 4.776096 -1.484341 ESP Fit Center 5014 is at -1.555956 4.527081 -1.484341 ESP Fit Center 5015 is at -1.823999 4.207641 -1.484341 ESP Fit Center 5016 is at 0.719014 4.336979 -1.811660 ESP Fit Center 5017 is at 0.379197 4.576849 -1.811660 ESP Fit Center 5018 is at -0.012735 4.716141 -1.811660 ESP Fit Center 5019 is at -0.427714 4.744527 -1.811660 ESP Fit Center 5020 is at -0.834963 4.659900 -1.811660 ESP Fit Center 5021 is at -1.204277 4.468536 -1.811660 ESP Fit Center 5022 is at -1.508267 4.184629 -1.811660 ESP Fit Center 5023 is at -1.724387 3.829235 -1.811660 ESP Fit Center 5024 is at 0.595794 3.992102 -2.080284 ESP Fit Center 5025 is at 0.276532 4.259995 -2.080284 ESP Fit Center 5026 is at -0.115101 4.402537 -2.080284 ESP Fit Center 5027 is at -0.531867 4.402537 -2.080284 ESP Fit Center 5028 is at -0.923500 4.259995 -2.080284 ESP Fit Center 5029 is at -1.242762 3.992102 -2.080284 ESP Fit Center 5030 is at -1.451145 3.631172 -2.080284 ESP Fit Center 5031 is at -1.523516 3.220737 -2.080284 ESP Fit Center 5032 is at 0.089814 3.936590 -2.279889 ESP Fit Center 5033 is at -0.323484 4.047333 -2.279889 ESP Fit Center 5034 is at -0.736782 3.936590 -2.279889 ESP Fit Center 5035 is at -1.039337 3.634035 -2.279889 ESP Fit Center 5036 is at -1.150080 3.220737 -2.279889 ESP Fit Center 5037 is at -0.534182 3.585676 -2.402806 ESP Fit Center 5038 is at 1.411428 3.227008 -2.442626 ESP Fit Center 5039 is at 1.019496 3.366300 -2.442626 ESP Fit Center 5040 is at 1.308764 2.910154 -2.711249 ESP Fit Center 5041 is at 0.917131 3.052696 -2.711249 ESP Fit Center 5042 is at 0.500364 3.052696 -2.711249 ESP Fit Center 5043 is at 0.108732 2.910154 -2.711249 ESP Fit Center 5044 is at -0.491284 1.870896 -2.711249 ESP Fit Center 5045 is at -0.418913 1.460461 -2.711249 ESP Fit Center 5046 is at -0.210530 1.099530 -2.711249 ESP Fit Center 5047 is at 1.122046 2.586749 -2.910855 ESP Fit Center 5048 is at 0.708748 2.697492 -2.910855 ESP Fit Center 5049 is at 0.295450 2.586749 -2.910855 ESP Fit Center 5050 is at -0.007106 2.284194 -2.910855 ESP Fit Center 5051 is at -0.117848 1.870896 -2.910855 ESP Fit Center 5052 is at -0.007106 1.457598 -2.910855 ESP Fit Center 5053 is at 0.295450 1.155042 -2.910855 ESP Fit Center 5054 is at 1.130143 1.870896 -3.033771 ESP Fit Center 5055 is at 0.919445 2.235835 -3.033771 ESP Fit Center 5056 is at 0.498050 2.235835 -3.033771 ESP Fit Center 5057 is at 0.287353 1.870896 -3.033771 ESP Fit Center 5058 is at 0.498050 1.505957 -3.033771 ESP Fit Center 5059 is at 0.919445 1.505957 -3.033771 ESP Fit Center 5060 is at 0.708748 1.870896 -3.075275 ESP Fit Center 5061 is at 1.092439 2.944974 2.819424 ESP Fit Center 5062 is at 0.679140 3.055717 2.819424 ESP Fit Center 5063 is at 0.265842 2.944974 2.819424 ESP Fit Center 5064 is at -0.036713 2.642419 2.819424 ESP Fit Center 5065 is at 1.598418 3.000486 2.619819 ESP Fit Center 5066 is at 1.279156 3.268378 2.619819 ESP Fit Center 5067 is at 0.887524 3.410921 2.619819 ESP Fit Center 5068 is at 0.470757 3.410921 2.619819 ESP Fit Center 5069 is at 0.079125 3.268378 2.619819 ESP Fit Center 5070 is at -0.240137 3.000486 2.619819 ESP Fit Center 5071 is at -0.448521 2.639556 2.619819 ESP Fit Center 5072 is at -0.520891 2.229121 2.619819 ESP Fit Center 5073 is at 2.149853 2.641195 2.351195 ESP Fit Center 5074 is at 1.984138 3.022707 2.351195 ESP Fit Center 5075 is at 1.721638 3.345363 2.351195 ESP Fit Center 5076 is at 1.381821 3.585233 2.351195 ESP Fit Center 5077 is at 0.989889 3.724525 2.351195 ESP Fit Center 5078 is 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5097 is at 2.440606 3.406094 1.245240 ESP Fit Center 5098 is at 2.177143 3.727124 1.245240 ESP Fit Center 5099 is at 1.856114 3.990586 1.245240 ESP Fit Center 5100 is at 1.489854 4.186356 1.245240 ESP Fit Center 5101 is at 2.242406 3.719691 0.823845 ESP Fit Center 5102 is at 1.932063 3.988605 0.823845 ESP Fit Center 5103 is at -2.591540 1.589989 3.481651 ESP Fit Center 5104 is at -2.170145 1.589989 3.440148 ESP Fit Center 5105 is at -2.380842 1.954928 3.440148 ESP Fit Center 5106 is at -2.802237 1.954928 3.440148 ESP Fit Center 5107 is at -3.012935 1.589989 3.440148 ESP Fit Center 5108 is at -2.802237 1.225050 3.440148 ESP Fit Center 5109 is at -2.380842 1.225050 3.440148 ESP Fit Center 5110 is at -1.764943 1.589989 3.317231 ESP Fit Center 5111 is at -1.875686 2.003287 3.317231 ESP Fit Center 5112 is at -2.178242 2.305842 3.317231 ESP Fit Center 5113 is at -2.591540 2.416585 3.317231 ESP Fit Center 5114 is at -3.004838 2.305842 3.317231 ESP Fit Center 5115 is at -3.307393 2.003287 3.317231 ESP Fit Center 5116 is at -3.418136 1.589989 3.317231 ESP Fit Center 5117 is at -3.307393 1.176691 3.317231 ESP Fit Center 5118 is at -3.004838 0.874135 3.317231 ESP Fit Center 5119 is at -2.591540 0.763393 3.317231 ESP Fit Center 5120 is at -2.178242 0.874135 3.317231 ESP Fit Center 5121 is at -1.875686 1.176691 3.317231 ESP Fit Center 5122 is at -1.391508 1.589989 3.117626 ESP Fit Center 5123 is at -1.463879 2.000424 3.117626 ESP Fit Center 5124 is at -1.672262 2.361354 3.117626 ESP Fit Center 5125 is at -1.991524 2.629247 3.117626 ESP Fit Center 5126 is at -2.383156 2.771789 3.117626 ESP Fit Center 5127 is at -2.799923 2.771789 3.117626 ESP Fit Center 5128 is at -3.191555 2.629247 3.117626 ESP Fit Center 5129 is at -3.510817 2.361354 3.117626 ESP Fit Center 5130 is at -3.719201 2.000424 3.117626 ESP Fit Center 5131 is at -3.791571 1.589989 3.117626 ESP Fit Center 5132 is at -3.719201 1.179554 3.117626 ESP Fit Center 5133 is at -3.510817 0.818623 3.117626 ESP Fit Center 5134 is at -3.191555 0.550731 3.117626 ESP Fit Center 5135 is at -2.799923 0.408188 3.117626 ESP Fit Center 5136 is at -2.383156 0.408188 3.117626 ESP Fit Center 5137 is at -1.991524 0.550731 3.117626 ESP Fit Center 5138 is at -1.672262 0.818623 3.117626 ESP Fit Center 5139 is at -1.463879 1.179554 3.117626 ESP Fit Center 5140 is at -1.064189 1.589989 2.849002 ESP Fit Center 5141 is at -1.120827 2.002063 2.849002 ESP Fit Center 5142 is at -1.286542 2.383576 2.849002 ESP Fit Center 5143 is at -1.549042 2.706232 2.849002 ESP Fit Center 5144 is at -1.888859 2.946101 2.849002 ESP Fit Center 5145 is at -2.280791 3.085393 2.849002 ESP Fit Center 5146 is at -2.695770 3.113779 2.849002 ESP Fit Center 5147 is at -3.103018 3.029152 2.849002 ESP Fit Center 5148 is at -3.472333 2.837788 2.849002 ESP Fit Center 5149 is at -3.776323 2.553881 2.849002 ESP Fit Center 5150 is at -3.992443 2.198487 2.849002 ESP Fit Center 5151 is at -4.104664 1.797963 2.849002 ESP Fit Center 5152 is at -4.104664 1.382015 2.849002 ESP Fit Center 5153 is at -3.992443 0.981491 2.849002 ESP Fit Center 5154 is at -3.776323 0.626096 2.849002 ESP Fit Center 5155 is at -3.472333 0.342189 2.849002 ESP Fit Center 5156 is at -3.103018 0.150826 2.849002 ESP Fit Center 5157 is at -2.695770 0.066199 2.849002 ESP Fit Center 5158 is at -2.280791 0.094584 2.849002 ESP Fit Center 5159 is at -1.888859 0.233877 2.849002 ESP Fit Center 5160 is at -1.549042 0.473746 2.849002 ESP Fit Center 5161 is at -1.286542 0.796402 2.849002 ESP Fit Center 5162 is at -1.120827 1.177914 2.849002 ESP Fit Center 5163 is at -1.215743 2.744419 2.521683 ESP Fit Center 5164 is at -1.519058 3.030581 2.521683 ESP Fit Center 5165 is at -1.880191 3.239081 2.521683 ESP Fit Center 5166 is at -2.279672 3.358678 2.521683 ESP Fit Center 5167 is at -2.695966 3.382925 2.521683 ESP Fit Center 5168 is at -3.106631 3.310513 2.521683 ESP Fit Center 5169 is at -3.489527 3.145348 2.521683 ESP Fit Center 5170 is at -3.824012 2.896333 2.521683 ESP Fit Center 5171 is at -4.092054 2.576893 2.521683 ESP Fit Center 5172 is at -4.279203 2.204248 2.521683 ESP Fit Center 5173 is at -4.375370 1.798489 2.521683 ESP Fit Center 5174 is at -4.375370 1.381489 2.521683 ESP Fit Center 5175 is at -4.279203 0.975729 2.521683 ESP Fit Center 5176 is at -4.092054 0.603085 2.521683 ESP Fit Center 5177 is at -3.824012 0.283644 2.521683 ESP Fit Center 5178 is at -3.489527 0.034629 2.521683 ESP Fit Center 5179 is at -2.800135 3.574637 2.148248 ESP Fit Center 5180 is at -3.208208 3.487898 2.148248 ESP Fit Center 5181 is at -3.589330 3.318212 2.148248 ESP Fit Center 5182 is at -3.926843 3.072994 2.148248 ESP Fit Center 5183 is at -4.205998 2.762961 2.148248 ESP Fit Center 5184 is at -4.414592 2.401664 2.148248 ESP Fit Center 5185 is at -4.543511 2.004893 2.148248 ESP Fit Center 5186 is at -4.587119 1.589989 2.148248 ESP Fit Center 5187 is at -4.543511 1.175084 2.148248 ESP Fit Center 5188 is at -4.414592 0.778313 2.148248 ESP Fit Center 5189 is at -4.205998 0.417016 2.148248 ESP Fit Center 5190 is at -3.926843 0.106984 2.148248 ESP Fit Center 5191 is at -4.353005 2.766962 1.743046 ESP Fit Center 5192 is at -4.548775 2.400702 1.743046 ESP Fit Center 5193 is at -4.669330 2.003287 1.743046 ESP Fit Center 5194 is at -4.710036 1.589989 1.743046 ESP Fit Center 5195 is at -4.669330 1.176691 1.743046 ESP Fit Center 5196 is at -2.306153 4.156400 1.402649 ESP Fit Center 5197 is at -2.721132 4.184785 1.402649 ESP Fit Center 5198 is at -3.128380 4.100158 1.402649 ESP Fit Center 5199 is at -3.497695 3.908795 1.402649 ESP Fit Center 5200 is at -1.905553 4.310088 1.075330 ESP Fit Center 5201 is at -2.305034 4.429685 1.075330 ESP Fit Center 5202 is at -2.721328 4.453931 1.075330 ESP Fit Center 5203 is at -3.131993 4.381520 1.075330 ESP Fit Center 5204 is at -3.514889 4.216355 1.075330 ESP Fit Center 5205 is at -3.849374 3.967340 1.075330 ESP Fit Center 5206 is at -4.117416 3.647899 1.075330 ESP Fit Center 5207 is at -2.000234 4.558904 0.701895 ESP Fit Center 5208 is at -2.408307 4.645643 0.701895 ESP Fit Center 5209 is at -2.825497 4.645643 0.701895 ESP Fit Center 5210 is at -3.233570 4.558904 0.701895 ESP Fit Center 5211 is at -3.614692 4.389218 0.701895 ESP Fit Center 5212 is at -3.952205 4.144000 0.701895 ESP Fit Center 5213 is at -4.231360 3.833968 0.701895 ESP Fit Center 5214 is at -4.439955 3.472671 0.701895 ESP Fit Center 5215 is at -2.203604 4.738785 0.296693 ESP Fit Center 5216 is at -2.616902 4.779491 0.296693 ESP Fit Center 5217 is at -3.030200 4.738785 0.296693 ESP Fit Center 5218 is at -3.427615 4.618230 0.296693 ESP Fit Center 5219 is at -3.793875 4.422460 0.296693 ESP Fit Center 5220 is at -4.114905 4.158998 0.296693 ESP Fit Center 5221 is at -4.378367 3.837969 0.296693 ESP Fit Center 5222 is at -4.574137 3.471709 0.296693 ESP Fit Center 5223 is at -4.694692 3.074293 0.296693 ESP Fit Center 5224 is at -2.107662 4.760108 -0.124702 ESP Fit Center 5225 is at -2.514125 4.818549 -0.124702 ESP Fit Center 5226 is at -2.924302 4.799010 -0.124702 ESP Fit Center 5227 is at -3.323369 4.702197 -0.124702 ESP Fit Center 5228 is at -3.696902 4.531610 -0.124702 ESP Fit Center 5229 is at -4.031401 4.293414 -0.124702 ESP Fit Center 5230 is at -4.314776 3.996219 -0.124702 ESP Fit Center 5231 is at -4.536786 3.650764 -0.124702 ESP Fit Center 5232 is at -4.689407 3.269538 -0.124702 ESP Fit Center 5233 is at -4.767121 2.866316 -0.124702 ESP Fit Center 5234 is at -2.203604 4.738785 -0.546097 ESP Fit Center 5235 is at -2.616902 4.779491 -0.546097 ESP Fit Center 5236 is at -3.030200 4.738785 -0.546097 ESP Fit Center 5237 is at -3.427615 4.618230 -0.546097 ESP Fit Center 5238 is at -3.793875 4.422460 -0.546097 ESP Fit Center 5239 is at -4.114905 4.158998 -0.546097 ESP Fit Center 5240 is at -4.378367 3.837969 -0.546097 ESP Fit Center 5241 is at -4.574137 3.471709 -0.546097 ESP Fit Center 5242 is at -4.694692 3.074293 -0.546097 ESP Fit Center 5243 is at -2.000234 4.558904 -0.951298 ESP Fit Center 5244 is at -2.408307 4.645643 -0.951298 ESP Fit Center 5245 is at -2.825497 4.645643 -0.951298 ESP Fit Center 5246 is at -3.233570 4.558904 -0.951298 ESP Fit Center 5247 is at -3.614692 4.389218 -0.951298 ESP Fit Center 5248 is at -3.952205 4.144000 -0.951298 ESP Fit Center 5249 is at -4.231360 3.833968 -0.951298 ESP Fit Center 5250 is at -4.439955 3.472671 -0.951298 ESP Fit Center 5251 is at -4.568873 3.075900 -0.951298 ESP Fit Center 5252 is at -4.612482 2.660995 -0.951298 ESP Fit Center 5253 is at -1.905553 4.310088 -1.324733 ESP Fit Center 5254 is at -2.305034 4.429685 -1.324733 ESP Fit Center 5255 is at -2.721328 4.453931 -1.324733 ESP Fit Center 5256 is at -3.131993 4.381520 -1.324733 ESP Fit Center 5257 is at -3.514889 4.216355 -1.324733 ESP Fit Center 5258 is at -3.849374 3.967340 -1.324733 ESP Fit Center 5259 is at -4.117416 3.647899 -1.324733 ESP Fit Center 5260 is at -4.304566 3.275255 -1.324733 ESP Fit Center 5261 is at -4.400732 2.869495 -1.324733 ESP Fit Center 5262 is at -1.914221 4.017107 -1.652052 ESP Fit Center 5263 is at -2.306153 4.156400 -1.652052 ESP Fit Center 5264 is at -2.721132 4.184785 -1.652052 ESP Fit Center 5265 is at -3.128380 4.100158 -1.652052 ESP Fit Center 5266 is at -3.497695 3.908795 -1.652052 ESP Fit Center 5267 is at -3.801685 3.624888 -1.652052 ESP Fit Center 5268 is at -4.017805 3.269493 -1.652052 ESP Fit Center 5269 is at -4.130027 2.868969 -1.652052 ESP Fit Center 5270 is at -2.016886 3.700253 -1.920676 ESP Fit Center 5271 is at -2.408518 3.842796 -1.920676 ESP Fit Center 5272 is at -2.825285 3.842796 -1.920676 ESP Fit Center 5273 is at -3.216918 3.700253 -1.920676 ESP Fit Center 5274 is at -3.536179 3.432361 -1.920676 ESP Fit Center 5275 is at -3.744563 3.071430 -1.920676 ESP Fit Center 5276 is at -3.816933 2.660995 -1.920676 ESP Fit Center 5277 is at -1.901048 3.074293 -2.120281 ESP Fit Center 5278 is at -2.203604 3.376849 -2.120281 ESP Fit Center 5279 is at -2.616902 3.487591 -2.120281 ESP Fit Center 5280 is at -3.030200 3.376849 -2.120281 ESP Fit Center 5281 is at -3.332755 3.074293 -2.120281 ESP Fit Center 5282 is at -3.443498 2.660995 -2.120281 ESP Fit Center 5283 is at -2.406204 3.025934 -2.243198 ESP Fit Center 5284 is at -2.827599 3.025934 -2.243198 ESP Fit Center 5285 is at -3.038297 2.660995 -2.243198 ESP Fit Center 5286 is at -2.616902 2.660995 -2.284702 ESP Fit Center 5287 is at 3.075275 2.475412 1.885206 ESP Fit Center 5288 is at 3.184868 2.824516 1.696830 ESP Fit Center 5289 is at 3.754551 2.971088 1.460706 ESP Fit Center 5290 is at 3.374232 3.122621 1.460706 ESP Fit Center 5291 is at 2.970230 3.188854 1.460706 ESP Fit Center 5292 is at 4.139510 3.084331 1.181231 ESP Fit Center 5293 is at 3.778531 3.292742 1.181231 ESP Fit Center 5294 is at 3.384634 3.429071 1.181231 ESP Fit Center 5295 is at 2.972054 3.488391 1.181231 ESP Fit Center 5296 is at 4.486984 3.138197 0.863613 ESP Fit Center 5297 is at 4.152760 3.385388 0.863613 ESP Fit Center 5298 is at 3.781568 3.572539 0.863613 ESP Fit Center 5299 is at 4.751219 3.181856 0.513767 ESP Fit Center 5300 is at 4.433388 3.453309 0.513767 ESP Fit Center 5301 is at 5.225261 2.858094 0.138211 ESP Fit Center 5302 is at 4.973039 3.184732 0.138211 ESP Fit Center 5303 is at 4.675947 3.471165 0.138211 ESP Fit Center 5304 is at 5.551044 2.493055 -0.256060 ESP Fit Center 5305 is at 5.358661 2.854873 -0.256060 ESP Fit Center 5306 is at 5.117796 3.186396 -0.256060 ESP Fit Center 5307 is at 4.833136 3.481170 -0.256060 ESP Fit Center 5308 is at 5.860737 1.298367 -0.661701 ESP Fit Center 5309 is at 5.831609 1.714913 -0.661701 ESP Fit Center 5310 is at 5.744793 2.123351 -0.661701 ESP Fit Center 5311 is at 5.601978 2.515732 -0.661701 ESP Fit Center 5312 is at 5.405944 2.884418 -0.661701 ESP Fit Center 5313 is at 5.160506 3.222234 -0.661701 ESP Fit Center 5314 is at 5.160506 -0.625501 -0.661701 ESP Fit Center 5315 is at 5.860737 1.298367 -1.071155 ESP Fit Center 5316 is at 5.831609 1.714913 -1.071155 ESP Fit Center 5317 is at 5.744793 2.123351 -1.071155 ESP Fit Center 5318 is at 5.601978 2.515732 -1.071155 ESP Fit Center 5319 is at 5.405944 2.884418 -1.071155 ESP Fit Center 5320 is at 5.160506 3.222234 -1.071155 ESP Fit Center 5321 is at 4.870442 -0.925871 -1.071155 ESP Fit Center 5322 is at 5.160506 -0.625501 -1.071155 ESP Fit Center 5323 is at 5.405944 -0.287685 -1.071155 ESP Fit Center 5324 is at 5.601978 0.081001 -1.071155 ESP Fit Center 5325 is at 5.744793 0.473382 -1.071155 ESP Fit Center 5326 is at 5.831609 0.881821 -1.071155 ESP Fit Center 5327 is at 5.804983 1.298367 -1.476796 ESP Fit Center 5328 is at 5.776397 1.707153 -1.476796 ESP Fit Center 5329 is at 5.691198 2.107983 -1.476796 ESP Fit Center 5330 is at 5.551044 2.493055 -1.476796 ESP Fit Center 5331 is at 5.358661 2.854873 -1.476796 ESP Fit Center 5332 is at 5.117796 3.186396 -1.476796 ESP Fit Center 5333 is at 5.551044 0.103678 -1.476796 ESP Fit Center 5334 is at 5.691198 0.488750 -1.476796 ESP Fit Center 5335 is at 5.776397 0.889580 -1.476796 ESP Fit Center 5336 is at 5.694513 1.298367 -1.871067 ESP Fit Center 5337 is at 5.664389 1.709949 -1.871067 ESP Fit Center 5338 is at 5.574659 2.112760 -1.871067 ESP Fit Center 5339 is at 5.427236 2.498213 -1.871067 ESP Fit Center 5340 is at 5.225261 2.858094 -1.871067 ESP Fit Center 5341 is at 4.973039 3.184732 -1.871067 ESP Fit Center 5342 is at 5.664389 0.886784 -1.871067 ESP Fit Center 5343 is at 5.498592 1.715054 -2.246623 ESP Fit Center 5344 is at 5.401017 2.121481 -2.246623 ESP Fit Center 5345 is at 5.241065 2.507641 -2.246623 ESP Fit Center 5346 is at 5.022673 2.864024 -2.246623 ESP Fit Center 5347 is at 4.751219 3.181856 -2.246623 ESP Fit Center 5348 is at 5.178638 2.114862 -2.596469 ESP Fit Center 5349 is at 5.007409 2.493663 -2.596469 ESP Fit Center 5350 is at 4.774626 2.838077 -2.596469 ESP Fit Center 5351 is at 4.486984 3.138197 -2.596469 ESP Fit Center 5352 is at 4.712185 2.483726 -2.914087 ESP Fit Center 5353 is at 4.454523 2.811370 -2.914087 ESP Fit Center 5354 is at 4.139510 3.084331 -2.914087 ESP Fit Center 5355 is at 4.374945 2.444121 -3.193562 ESP Fit Center 5356 is at 4.093403 2.741340 -3.193562 ESP Fit Center 5357 is at 3.754551 2.971088 -3.193562 ESP Fit Center 5358 is at 1.805255 2.865400 -3.193562 ESP Fit Center 5359 is at 1.493229 2.600363 -3.193562 ESP Fit Center 5360 is at 3.931661 2.437559 -3.429686 ESP Fit Center 5361 is at 3.584858 2.682359 -3.429686 ESP Fit Center 5362 is at 3.184868 2.824516 -3.429686 ESP Fit Center 5363 is at 2.761357 2.853485 -3.429686 ESP Fit Center 5364 is at 2.345736 2.767118 -3.429686 ESP Fit Center 5365 is at 1.968829 2.571820 -3.429686 ESP Fit Center 5366 is at 1.658589 2.282076 -3.429686 ESP Fit Center 5367 is at 1.438025 1.919375 -3.429686 ESP Fit Center 5368 is at 1.323497 1.510617 -3.429686 ESP Fit Center 5369 is at 1.323497 1.086117 -3.429686 ESP Fit Center 5370 is at 3.465332 2.333443 -3.618062 ESP Fit Center 5371 is at 3.075275 2.475412 -3.618062 ESP Fit Center 5372 is at 2.660185 2.475412 -3.618062 ESP Fit Center 5373 is at 2.270129 2.333443 -3.618062 ESP Fit Center 5374 is at 1.952151 2.066628 -3.618062 ESP Fit Center 5375 is at 1.744607 1.707150 -3.618062 ESP Fit Center 5376 is at 1.672527 1.298367 -3.618062 ESP Fit Center 5377 is at 2.867730 2.107757 -3.755180 ESP Fit Center 5378 is at 2.463035 1.999319 -3.755180 ESP Fit Center 5379 is at 2.166778 1.703062 -3.755180 ESP Fit Center 5380 is at 3.537262 3.755607 0.810504 ESP Fit Center 5381 is at 3.141394 3.896299 0.810504 ESP Fit Center 5382 is at 2.722247 3.924969 0.810504 ESP Fit Center 5383 is at 3.925404 3.860584 0.514688 ESP Fit Center 5384 is at 3.555720 4.074022 0.514688 ESP Fit Center 5385 is at 3.146778 4.196451 0.514688 ESP Fit Center 5386 is at 2.720625 4.221272 0.514688 ESP Fit Center 5387 is at 2.300235 4.147145 0.514688 ESP Fit Center 5388 is at 4.533449 3.573234 0.171998 ESP Fit Center 5389 is at 4.259515 3.892329 0.171998 ESP Fit Center 5390 is at 3.926955 4.149749 0.171998 ESP Fit Center 5391 is at 3.549385 4.334957 0.171998 ESP Fit Center 5392 is at 3.142261 4.440368 0.171998 ESP Fit Center 5393 is at 2.722252 4.461669 0.171998 ESP Fit Center 5394 is at 2.306553 4.397986 0.171998 ESP Fit Center 5395 is at 4.724772 3.605162 -0.207154 ESP Fit Center 5396 is at 4.459734 3.942184 -0.207154 ESP Fit Center 5397 is at 4.135705 4.222958 -0.207154 ESP Fit Center 5398 is at 3.764394 4.437334 -0.207154 ESP Fit Center 5399 is at 3.359222 4.577565 -0.207154 ESP Fit Center 5400 is at 2.934834 4.638583 -0.207154 ESP Fit Center 5401 is at 2.506567 4.618182 -0.207154 ESP Fit Center 5402 is at 2.089900 4.517100 -0.207154 ESP Fit Center 5403 is at 4.856501 3.598133 -0.611247 ESP Fit Center 5404 is at 4.607438 3.940939 -0.611247 ESP Fit Center 5405 is at 4.301166 4.233764 -0.611247 ESP Fit Center 5406 is at 3.947531 4.467197 -0.611247 ESP Fit Center 5407 is at 3.557898 4.633734 -0.611247 ESP Fit Center 5408 is at 3.144790 4.728023 -0.611247 ESP Fit Center 5409 is at 2.721484 4.747034 -0.611247 ESP Fit Center 5410 is at 2.301587 4.690155 -0.611247 ESP Fit Center 5411 is at 1.898594 4.559215 -0.611247 ESP Fit Center 5412 is at 4.905985 3.585875 -1.028002 ESP Fit Center 5413 is at 4.666031 3.928566 -1.028002 ESP Fit Center 5414 is at 4.370215 4.224382 -1.028002 ESP Fit Center 5415 is at 4.027524 4.464336 -1.028002 ESP Fit Center 5416 is at 3.648373 4.641138 -1.028002 ESP Fit Center 5417 is at 3.244280 4.749414 -1.028002 ESP Fit Center 5418 is at 2.827524 4.785875 -1.028002 ESP Fit Center 5419 is at 2.410769 4.749414 -1.028002 ESP Fit Center 5420 is at 2.006676 4.641138 -1.028002 ESP Fit Center 5421 is at 4.856501 3.598133 -1.444758 ESP Fit Center 5422 is at 4.607438 3.940939 -1.444758 ESP Fit Center 5423 is at 4.301166 4.233764 -1.444758 ESP Fit Center 5424 is at 3.947531 4.467197 -1.444758 ESP Fit Center 5425 is at 3.557898 4.633734 -1.444758 ESP Fit Center 5426 is at 3.144790 4.728023 -1.444758 ESP Fit Center 5427 is at 2.721484 4.747034 -1.444758 ESP Fit Center 5428 is at 2.301587 4.690155 -1.444758 ESP Fit Center 5429 is at 1.898594 4.559215 -1.444758 ESP Fit Center 5430 is at 4.724772 3.605162 -1.848851 ESP Fit Center 5431 is at 4.459734 3.942184 -1.848851 ESP Fit Center 5432 is at 4.135705 4.222958 -1.848851 ESP Fit Center 5433 is at 3.764394 4.437334 -1.848851 ESP Fit Center 5434 is at 3.359222 4.577565 -1.848851 ESP Fit Center 5435 is at 2.934834 4.638583 -1.848851 ESP Fit Center 5436 is at 2.506567 4.618182 -1.848851 ESP Fit Center 5437 is at 2.089900 4.517100 -1.848851 ESP Fit Center 5438 is at 1.699893 4.338990 -1.848851 ESP Fit Center 5439 is at 4.533449 3.573234 -2.228002 ESP Fit Center 5440 is at 4.259515 3.892329 -2.228002 ESP Fit Center 5441 is at 3.926955 4.149749 -2.228002 ESP Fit Center 5442 is at 3.549385 4.334957 -2.228002 ESP Fit Center 5443 is at 3.142261 4.440368 -2.228002 ESP Fit Center 5444 is at 2.722252 4.461669 -2.228002 ESP Fit Center 5445 is at 2.306553 4.397986 -2.228002 ESP Fit Center 5446 is at 1.912182 4.251927 -2.228002 ESP Fit Center 5447 is at 1.555286 4.029472 -2.228002 ESP Fit Center 5448 is at 4.470474 3.210996 -2.570693 ESP Fit Center 5449 is at 4.235902 3.567645 -2.570693 ESP Fit Center 5450 is at 3.925404 3.860584 -2.570693 ESP Fit Center 5451 is at 3.555720 4.074022 -2.570693 ESP Fit Center 5452 is at 3.146778 4.196451 -2.570693 ESP Fit Center 5453 is at 2.720625 4.221272 -2.570693 ESP Fit Center 5454 is at 2.300235 4.147145 -2.570693 ESP Fit Center 5455 is at 1.908271 3.978069 -2.570693 ESP Fit Center 5456 is at 1.565864 3.723157 -2.570693 ESP Fit Center 5457 is at 4.145629 3.187432 -2.866509 ESP Fit Center 5458 is at 3.880492 3.513329 -2.866509 ESP Fit Center 5459 is at 3.537262 3.755607 -2.866509 ESP Fit Center 5460 is at 3.141394 3.896299 -2.866509 ESP Fit Center 5461 is at 2.722247 3.924969 -2.866509 ESP Fit Center 5462 is at 2.310909 3.839492 -2.866509 ESP Fit Center 5463 is at 1.937885 3.646207 -2.866509 ESP Fit Center 5464 is at 1.630842 3.359449 -2.866509 ESP Fit Center 5465 is at 3.746778 3.157220 -3.106463 ESP Fit Center 5466 is at 3.427524 3.425106 -3.106463 ESP Fit Center 5467 is at 3.035902 3.567645 -3.106463 ESP Fit Center 5468 is at 2.619146 3.567645 -3.106463 ESP Fit Center 5469 is at 2.227524 3.425106 -3.106463 ESP Fit Center 5470 is at 1.908271 3.157220 -3.106463 ESP Fit Center 5471 is at 3.237948 3.096751 -3.283265 ESP Fit Center 5472 is at 2.827524 3.206724 -3.283265 ESP Fit Center 5473 is at 2.417100 3.096751 -3.283265 ESP Fit Center 5474 is at 5.038462 -0.755027 -1.349661 ESP Fit Center 5475 is at 5.287526 -0.412220 -1.349661 ESP Fit Center 5476 is at 4.801239 -1.038470 -1.766417 ESP Fit Center 5477 is at 5.097056 -0.742653 -1.766417 ESP Fit Center 5478 is at 5.337010 -0.399963 -1.766417 ESP Fit Center 5479 is at 5.513811 -0.020811 -1.766417 ESP Fit Center 5480 is at 5.622088 0.383281 -1.766417 ESP Fit Center 5481 is at 5.622088 0.800037 -2.183172 ESP Fit Center 5482 is at 5.584105 1.222063 -2.183172 ESP Fit Center 5483 is at 4.378556 -1.281284 -2.183172 ESP Fit Center 5484 is at 4.732191 -1.047852 -2.183172 ESP Fit Center 5485 is at 5.038462 -0.755027 -2.183172 ESP Fit Center 5486 is at 5.287526 -0.412220 -2.183172 ESP Fit Center 5487 is at 5.471376 -0.030451 -2.183172 ESP Fit Center 5488 is at 5.584105 0.378011 -2.183172 ESP Fit Center 5489 is at 5.513811 0.800037 -2.587265 ESP Fit Center 5490 is at 5.473056 1.226848 -2.587265 ESP Fit Center 5491 is at 5.352262 1.638233 -2.587265 ESP Fit Center 5492 is at 4.195419 -1.251422 -2.587265 ESP Fit Center 5493 is at 4.566729 -1.037045 -2.587265 ESP Fit Center 5494 is at 4.890759 -0.756272 -2.587265 ESP Fit Center 5495 is at 5.155796 -0.419250 -2.587265 ESP Fit Center 5496 is at 5.352262 -0.038159 -2.587265 ESP Fit Center 5497 is at 5.473056 0.373226 -2.587265 ESP Fit Center 5498 is at 5.337010 0.800037 -2.966417 ESP Fit Center 5499 is at 5.294464 1.218428 -2.966417 ESP Fit Center 5500 is at 5.168567 1.619690 -2.966417 ESP Fit Center 5501 is at 4.964474 1.987396 -2.966417 ESP Fit Center 5502 is at 3.980409 -1.149044 -2.966417 ESP Fit Center 5503 is at 4.357980 -0.963837 -2.966417 ESP Fit Center 5504 is at 4.690540 -0.706416 -2.966417 ESP Fit Center 5505 is at 4.964474 -0.387322 -2.966417 ESP Fit Center 5506 is at 5.168567 -0.019616 -2.966417 ESP Fit Center 5507 is at 5.294464 0.381646 -2.966417 ESP Fit Center 5508 is at 5.097056 0.800037 -3.309107 ESP Fit Center 5509 is at 5.047498 1.224026 -3.309107 ESP Fit Center 5510 is at 4.901499 1.625157 -3.309107 ESP Fit Center 5511 is at 4.666927 1.981806 -3.309107 ESP Fit Center 5512 is at 4.356429 2.274746 -3.309107 ESP Fit Center 5513 is at 3.577802 -1.010539 -3.309107 ESP Fit Center 5514 is at 3.986744 -0.888109 -3.309107 ESP Fit Center 5515 is at 4.356429 -0.674672 -3.309107 ESP Fit Center 5516 is at 4.666927 -0.381732 -3.309107 ESP Fit Center 5517 is at 4.901499 -0.025083 -3.309107 ESP Fit Center 5518 is at 5.047498 0.376048 -3.309107 ESP Fit Center 5519 is at 4.801239 0.800037 -3.604923 ESP Fit Center 5520 is at 4.744032 1.216250 -3.604923 ESP Fit Center 5521 is at 4.576653 1.601594 -3.604923 ESP Fit Center 5522 is at 4.311517 1.927491 -3.604923 ESP Fit Center 5523 is at 3.968287 2.169769 -3.604923 ESP Fit Center 5524 is at 3.572419 2.310461 -3.604923 ESP Fit Center 5525 is at 2.741933 -0.653580 -3.604923 ESP Fit Center 5526 is at 3.153272 -0.739057 -3.604923 ESP Fit Center 5527 is at 3.572419 -0.710386 -3.604923 ESP Fit Center 5528 is at 3.968287 -0.569695 -3.604923 ESP Fit Center 5529 is at 4.311517 -0.327416 -3.604923 ESP Fit Center 5530 is at 4.576653 -0.001520 -3.604923 ESP Fit Center 5531 is at 4.744032 0.383824 -3.604923 ESP Fit Center 5532 is at 4.458549 0.800037 -3.844878 ESP Fit Center 5533 is at 4.386180 1.210461 -3.844878 ESP Fit Center 5534 is at 4.177802 1.571382 -3.844878 ESP Fit Center 5535 is at 3.858549 1.839268 -3.844878 ESP Fit Center 5536 is at 3.466927 1.981806 -3.844878 ESP Fit Center 5537 is at 3.050171 1.981806 -3.844878 ESP Fit Center 5538 is at 2.658549 1.839268 -3.844878 ESP Fit Center 5539 is at 2.339296 1.571382 -3.844878 ESP Fit Center 5540 is at 2.130918 1.210461 -3.844878 ESP Fit Center 5541 is at 2.058549 0.800037 -3.844878 ESP Fit Center 5542 is at 2.130918 0.389613 -3.844878 ESP Fit Center 5543 is at 2.339296 0.028692 -3.844878 ESP Fit Center 5544 is at 2.658549 -0.239193 -3.844878 ESP Fit Center 5545 is at 3.050171 -0.381732 -3.844878 ESP Fit Center 5546 is at 3.466927 -0.381732 -3.844878 ESP Fit Center 5547 is at 3.858549 -0.239193 -3.844878 ESP Fit Center 5548 is at 4.177802 0.028692 -3.844878 ESP Fit Center 5549 is at 4.386180 0.389613 -3.844878 ESP Fit Center 5550 is at 4.079397 0.800037 -4.021679 ESP Fit Center 5551 is at 3.969424 1.210461 -4.021679 ESP Fit Center 5552 is at 3.668973 1.510913 -4.021679 ESP Fit Center 5553 is at 3.258549 1.620885 -4.021679 ESP Fit Center 5554 is at 2.848125 1.510913 -4.021679 ESP Fit Center 5555 is at 2.547673 1.210461 -4.021679 ESP Fit Center 5556 is at 2.437701 0.800037 -4.021679 ESP Fit Center 5557 is at 2.547673 0.389613 -4.021679 ESP Fit Center 5558 is at 2.848125 0.089162 -4.021679 ESP Fit Center 5559 is at 3.258549 -0.020811 -4.021679 ESP Fit Center 5560 is at 3.668973 0.089162 -4.021679 ESP Fit Center 5561 is at 3.969424 0.389613 -4.021679 ESP Fit Center 5562 is at 3.675305 0.800037 -4.129955 ESP Fit Center 5563 is at 3.466927 1.160958 -4.129955 ESP Fit Center 5564 is at 3.050171 1.160958 -4.129955 ESP Fit Center 5565 is at 2.841793 0.800037 -4.129955 ESP Fit Center 5566 is at 3.050171 0.439116 -4.129955 ESP Fit Center 5567 is at 3.466927 0.439116 -4.129955 ESP Fit Center 5568 is at 3.258549 0.800037 -4.166417 ESP Fit Center 5569 is at 3.970689 1.066478 2.323347 ESP Fit Center 5570 is at 3.762311 1.427399 2.323347 ESP Fit Center 5571 is at 4.374781 1.066478 2.215071 ESP Fit Center 5572 is at 4.264809 1.476902 2.215071 ESP Fit Center 5573 is at 3.964357 1.777354 2.215071 ESP Fit Center 5574 is at 3.553933 1.887326 2.215071 ESP Fit Center 5575 is at 4.264809 0.656054 2.215071 ESP Fit Center 5576 is at 4.753933 1.066478 2.038270 ESP Fit Center 5577 is at 4.681564 1.476902 2.038270 ESP Fit Center 5578 is at 4.473186 1.837823 2.038270 ESP Fit Center 5579 is at 4.153933 2.105708 2.038270 ESP Fit Center 5580 is at 3.762311 2.248247 2.038270 ESP Fit Center 5581 is at 3.345555 2.248247 2.038270 ESP Fit Center 5582 is at 4.473186 0.295133 2.038270 ESP Fit Center 5583 is at 4.681564 0.656054 2.038270 ESP Fit Center 5584 is at 5.096623 1.066478 1.798316 ESP Fit Center 5585 is at 5.039416 1.482691 1.798316 ESP Fit Center 5586 is at 4.872038 1.868035 1.798316 ESP Fit Center 5587 is at 4.606901 2.193932 1.798316 ESP Fit Center 5588 is at 4.263671 2.436210 1.798316 ESP Fit Center 5589 is at 3.867803 2.576901 1.798316 ESP Fit Center 5590 is at 3.448656 2.605572 1.798316 ESP Fit Center 5591 is at 4.606901 -0.060976 1.798316 ESP Fit Center 5592 is at 4.872038 0.264921 1.798316 ESP Fit Center 5593 is at 5.039416 0.650265 1.798316 ESP Fit Center 5594 is at 5.392440 1.066478 1.502499 ESP Fit Center 5595 is at 5.342883 1.490467 1.502499 ESP Fit Center 5596 is at 5.196883 1.891598 1.502499 ESP Fit Center 5597 is at 4.962311 2.248247 1.502499 ESP Fit Center 5598 is at 4.651813 2.541187 1.502499 ESP Fit Center 5599 is at 4.282128 2.754624 1.502499 ESP Fit Center 5600 is at 3.873186 2.877054 1.502499 ESP Fit Center 5601 is at 4.962311 -0.115291 1.502499 ESP Fit Center 5602 is at 5.196883 0.241358 1.502499 ESP Fit Center 5603 is at 5.342883 0.642489 1.502499 ESP Fit Center 5604 is at 5.632394 1.066478 1.159809 ESP Fit Center 5605 is at 5.589848 1.484869 1.159809 ESP Fit Center 5606 is at 5.463951 1.886131 1.159809 ESP Fit Center 5607 is at 5.259858 2.253837 1.159809 ESP Fit Center 5608 is at 4.985924 2.572932 1.159809 ESP Fit Center 5609 is at 4.653364 2.830352 1.159809 ESP Fit Center 5610 is at 4.275793 3.015559 1.159809 ESP Fit Center 5611 is at 4.985924 -0.439976 1.159809 ESP Fit Center 5612 is at 5.259858 -0.120881 1.159809 ESP Fit Center 5613 is at 5.463951 0.246825 1.159809 ESP Fit Center 5614 is at 5.589848 0.648087 1.159809 ESP Fit Center 5615 is at 5.809195 1.066478 0.780657 ESP Fit Center 5616 is at 5.768440 1.493289 0.780657 ESP Fit Center 5617 is at 5.647646 1.904674 0.780657 ESP Fit Center 5618 is at 5.451180 2.285765 0.780657 ESP Fit Center 5619 is at 5.186143 2.622787 0.780657 ESP Fit Center 5620 is at 4.862114 2.903560 0.780657 ESP Fit Center 5621 is at 4.862114 -0.770604 0.780657 ESP Fit Center 5622 is at 5.186143 -0.489831 0.780657 ESP Fit Center 5623 is at 5.451180 -0.152809 0.780657 ESP Fit Center 5624 is at 5.647646 0.228282 0.780657 ESP Fit Center 5625 is at 5.768440 0.639667 0.780657 ESP Fit Center 5626 is at 5.917472 1.066478 0.376565 ESP Fit Center 5627 is at 5.879489 1.488504 0.376565 ESP Fit Center 5628 is at 5.766760 1.896966 0.376565 ESP Fit Center 5629 is at 5.582910 2.278735 0.376565 ESP Fit Center 5630 is at 5.333847 2.621542 0.376565 ESP Fit Center 5631 is at 5.027575 -0.781411 0.376565 ESP Fit Center 5632 is at 5.333847 -0.488586 0.376565 ESP Fit Center 5633 is at 5.582910 -0.145779 0.376565 ESP Fit Center 5634 is at 5.766760 0.235990 0.376565 ESP Fit Center 5635 is at 5.879489 0.644452 0.376565 ESP Fit Center 5636 is at 5.953933 1.066478 -0.040191 ESP Fit Center 5637 is at 5.917472 1.483234 -0.040191 ESP Fit Center 5638 is at 5.809195 1.887326 -0.040191 ESP Fit Center 5639 is at 5.632394 2.266478 -0.040191 ESP Fit Center 5640 is at 5.096623 -0.772029 -0.040191 ESP Fit Center 5641 is at 5.392440 -0.476212 -0.040191 ESP Fit Center 5642 is at 5.632394 -0.133522 -0.040191 ESP Fit Center 5643 is at 5.809195 0.245630 -0.040191 ESP Fit Center 5644 is at 5.917472 0.649722 -0.040191 ESP Fit Center 5645 is at 5.917472 1.066478 -0.456947 ESP Fit Center 5646 is at 5.879489 1.488504 -0.456947 ESP Fit Center 5647 is at 5.027575 -0.781411 -0.456947 ESP Fit Center 5648 is at 5.333847 -0.488586 -0.456947 ESP Fit Center 5649 is at 5.582910 -0.145779 -0.456947 ESP Fit Center 5650 is at 5.766760 0.235990 -0.456947 ESP Fit Center 5651 is at 5.879489 0.644452 -0.456947 ESP Fit Center 5652 is at 0.861760 1.277956 -3.250193 ESP Fit Center 5653 is at 0.922493 -3.319718 2.185806 ESP Fit Center 5654 is at 0.132553 -3.360105 1.865107 ESP Fit Center 5655 is at 0.518581 -3.504085 1.865107 ESP Fit Center 5656 is at 0.921169 -3.591663 1.865107 ESP Fit Center 5657 is at 1.332124 -3.621055 1.865107 ESP Fit Center 5658 is at 1.743078 -3.591663 1.865107 ESP Fit Center 5659 is at 0.019779 -3.561441 1.515336 ESP Fit Center 5660 is at 0.408428 -3.711126 1.515336 ESP Fit Center 5661 is at 0.813560 -3.807674 1.515336 ESP Fit Center 5662 is at 1.227946 -3.849362 1.515336 ESP Fit Center 5663 is at 1.644191 -3.835445 1.515336 ESP Fit Center 5664 is at 2.054867 -3.766173 1.515336 ESP Fit Center 5665 is at 2.452646 -3.642781 1.515336 ESP Fit Center 5666 is at -0.075323 -3.724388 1.141224 ESP Fit Center 5667 is at 0.310644 -3.877203 1.141224 ESP Fit Center 5668 is at 0.712720 -3.980439 1.141224 ESP Fit Center 5669 is at 1.124565 -4.032467 1.141224 ESP Fit Center 5670 is at 1.539683 -4.032467 1.141224 ESP Fit Center 5671 is at 1.951527 -3.980439 1.141224 ESP Fit Center 5672 is at 2.353604 -3.877203 1.141224 ESP Fit Center 5673 is at 2.739570 -3.724388 1.141224 ESP Fit Center 5674 is at 3.103341 -3.524403 1.141224 ESP Fit Center 5675 is at 3.439178 -3.280403 1.141224 ESP Fit Center 5676 is at 3.741786 -2.996235 1.141224 ESP Fit Center 5677 is at 0.109176 -3.958060 0.747828 ESP Fit Center 5678 is at 0.506781 -4.081959 0.747828 ESP Fit Center 5679 is at 0.916421 -4.157028 0.747828 ESP Fit Center 5680 is at 1.332124 -4.182174 0.747828 ESP Fit Center 5681 is at 1.747826 -4.157028 0.747828 ESP Fit Center 5682 is at 2.157467 -4.081959 0.747828 ESP Fit Center 5683 is at 2.555072 -3.958060 0.747828 ESP Fit Center 5684 is at 2.934843 -3.787139 0.747828 ESP Fit Center 5685 is at 3.291244 -3.571687 0.747828 ESP Fit Center 5686 is at 3.619076 -3.314847 0.747828 ESP Fit Center 5687 is at 3.913559 -3.020364 0.747828 ESP Fit Center 5688 is at 4.170399 -2.692532 0.747828 ESP Fit Center 5689 is at 4.385851 -2.336131 0.747828 ESP Fit Center 5690 is at 4.556772 -1.956360 0.747828 ESP Fit Center 5691 is at 4.680671 -1.558754 0.747828 ESP Fit Center 5692 is at 4.755741 -1.149114 0.747828 ESP Fit Center 5693 is at -0.072101 -3.988770 0.340470 ESP Fit Center 5694 is at 0.315318 -4.129779 0.340470 ESP Fit Center 5695 is at 0.716487 -4.224858 0.340470 ESP Fit Center 5696 is at 1.125982 -4.272721 0.340470 ESP Fit Center 5697 is at 1.538265 -4.272721 0.340470 ESP Fit Center 5698 is at 1.947760 -4.224858 0.340470 ESP Fit Center 5699 is at 2.348930 -4.129779 0.340470 ESP Fit Center 5700 is at 2.736348 -3.988770 0.340470 ESP Fit Center 5701 is at 3.104778 -3.803738 0.340470 ESP Fit Center 5702 is at 3.449235 -3.577185 0.340470 ESP Fit Center 5703 is at 3.765062 -3.312175 0.340470 ESP Fit Center 5704 is at 4.047987 -3.012292 0.340470 ESP Fit Center 5705 is at 4.294185 -2.681590 0.340470 ESP Fit Center 5706 is at 4.500327 -2.324543 0.340470 ESP Fit Center 5707 is at 4.663623 -1.945978 0.340470 ESP Fit Center 5708 is at 4.781867 -1.551016 0.340470 ESP Fit Center 5709 is at 4.853460 -1.144997 0.340470 ESP Fit Center 5710 is at -0.091351 -4.033397 -0.075342 ESP Fit Center 5711 is at 3.129078 -3.845828 -0.075342 ESP Fit Center 5712 is at 3.478258 -3.616170 -0.075342 ESP Fit Center 5713 is at 3.798414 -3.347527 -0.075342 ESP Fit Center 5714 is at 4.085218 -3.043532 -0.075342 ESP Fit Center 5715 is at 4.334791 -2.708297 -0.075342 ESP Fit Center 5716 is at 4.543758 -2.346355 -0.075342 ESP Fit Center 5717 is at 4.709294 -1.962601 -0.075342 ESP Fit Center 5718 is at 4.829159 -1.562224 -0.075342 ESP Fit Center 5719 is at 4.901732 -1.150639 -0.075342 ESP Fit Center 5720 is at 3.798414 -3.347527 -0.493985 ESP Fit Center 5721 is at 4.085218 -3.043532 -0.493985 ESP Fit Center 5722 is at 4.334791 -2.708297 -0.493985 ESP Fit Center 5723 is at 4.543758 -2.346355 -0.493985 ESP Fit Center 5724 is at 4.709294 -1.962601 -0.493985 ESP Fit Center 5725 is at 4.829159 -1.562224 -0.493985 ESP Fit Center 5726 is at 4.901732 -1.150639 -0.493985 ESP Fit Center 5727 is at 4.047987 -3.012292 -0.909797 ESP Fit Center 5728 is at 4.294185 -2.681590 -0.909797 ESP Fit Center 5729 is at 4.500327 -2.324543 -0.909797 ESP Fit Center 5730 is at 4.663623 -1.945978 -0.909797 ESP Fit Center 5731 is at 4.781867 -1.551016 -0.909797 ESP Fit Center 5732 is at 4.853460 -1.144997 -0.909797 ESP Fit Center 5733 is at 4.170399 -2.692532 -1.317155 ESP Fit Center 5734 is at 4.385851 -2.336131 -1.317155 ESP Fit Center 5735 is at 4.556772 -1.956360 -1.317155 ESP Fit Center 5736 is at 4.680671 -1.558754 -1.317155 ESP Fit Center 5737 is at 4.755741 -1.149114 -1.317155 ESP Fit Center 5738 is at 4.228824 -2.325886 -1.710551 ESP Fit Center 5739 is at 4.405572 -1.950276 -1.710551 ESP Fit Center 5740 is at 4.533851 -1.555475 -1.710551 ESP Fit Center 5741 is at 4.202426 -1.950525 -2.084664 ESP Fit Center 5742 is at 4.339041 -1.557091 -2.084664 ESP Fit Center 5743 is at 4.102797 -1.546955 -2.434435 ESP Fit Center 5744 is at -0.267020 0.939161 -3.042424 ESP Fit Center 5745 is at -0.539970 0.626744 -3.042424 ESP Fit Center 5746 is at -0.752750 0.270611 -3.042424 ESP Fit Center 5747 is at -0.898520 -0.117793 -3.042424 ESP Fit Center 5748 is at -0.972596 -0.525983 -3.042424 ESP Fit Center 5749 is at -0.972596 -0.940840 -3.042424 ESP Fit Center 5750 is at -0.898520 -1.349030 -3.042424 ESP Fit Center 5751 is at 0.720816 1.147999 -3.292420 ESP Fit Center 5752 is at 0.343008 0.979788 -3.292420 ESP Fit Center 5753 is at 0.008428 0.736702 -3.292420 ESP Fit Center 5754 is at -0.268300 0.429364 -3.292420 ESP Fit Center 5755 is at -0.475081 0.071208 -3.292420 ESP Fit Center 5756 is at -0.602879 -0.322114 -3.292420 ESP Fit Center 5757 is at -0.646109 -0.733412 -3.292420 ESP Fit Center 5758 is at -0.602879 -1.144709 -3.292420 ESP Fit Center 5759 is at 1.332124 0.882265 -3.501741 ESP Fit Center 5760 is at 0.913956 0.827213 -3.501741 ESP Fit Center 5761 is at 0.524285 0.665806 -3.501741 ESP Fit Center 5762 is at 0.189668 0.409045 -3.501741 ESP Fit Center 5763 is at -0.067094 0.074427 -3.501741 ESP Fit Center 5764 is at -0.228500 -0.315244 -3.501741 ESP Fit Center 5765 is at -0.283553 -0.733412 -3.501741 ESP Fit Center 5766 is at -0.228500 -1.151580 -3.501741 ESP Fit Center 5767 is at 2.563396 -0.733412 -3.667557 ESP Fit Center 5768 is at 1.545932 0.479155 -3.667557 ESP Fit Center 5769 is at 1.118316 0.479155 -3.667557 ESP Fit Center 5770 is at 0.716487 0.332902 -3.667557 ESP Fit Center 5771 is at 0.388914 0.058035 -3.667557 ESP Fit Center 5772 is at 0.175106 -0.312292 -3.667557 ESP Fit Center 5773 is at 0.100851 -0.733412 -3.667557 ESP Fit Center 5774 is at 2.051113 -0.318303 -3.787625 ESP Fit Center 5775 is at 1.747232 -0.014422 -3.787625 ESP Fit Center 5776 is at 1.332124 0.096806 -3.787625 ESP Fit Center 5777 is at 0.917015 -0.014422 -3.787625 ESP Fit Center 5778 is at 0.613135 -0.318303 -3.787625 ESP Fit Center 5779 is at 0.501907 -0.733412 -3.787625 ESP Fit Center 5780 is at 1.541091 -0.371470 -3.860322 ESP Fit Center 5781 is at 1.123156 -0.371470 -3.860322 ESP Fit Center 5782 is at 0.914189 -0.733412 -3.860322 ESP Fit Center 5783 is at -1.160834 -0.510314 -2.915742 ESP Fit Center 5784 is at -1.232914 -0.919097 -2.915742 ESP Fit Center 5785 is at -1.160834 -1.327881 -2.915742 ESP Fit Center 5786 is at 0.721192 -4.328379 -0.005424 ESP Fit Center 5787 is at 1.123247 -4.415029 -0.005424 ESP Fit Center 5788 is at 1.534164 -4.432484 -0.005424 ESP Fit Center 5789 is at 1.942119 -4.380244 -0.005424 ESP Fit Center 5790 is at 2.335378 -4.259810 -0.005424 ESP Fit Center 5791 is at 2.702627 -4.074647 -0.005424 ESP Fit Center 5792 is at -0.100781 -4.118458 -0.382469 ESP Fit Center 5793 is at 0.247947 -4.332159 -0.382469 ESP Fit Center 5794 is at 0.625813 -4.488676 -0.382469 ESP Fit Center 5795 is at 1.023511 -4.584155 -0.382469 ESP Fit Center 5796 is at 1.431249 -4.616245 -0.382469 ESP Fit Center 5797 is at 1.838987 -4.584155 -0.382469 ESP Fit Center 5798 is at 2.236686 -4.488676 -0.382469 ESP Fit Center 5799 is at 2.614551 -4.332159 -0.382469 ESP Fit Center 5800 is at 2.963280 -4.118458 -0.382469 ESP Fit Center 5801 is at 3.274285 -3.852834 -0.382469 ESP Fit Center 5802 is at -0.384956 -4.047738 -0.782366 ESP Fit Center 5803 is at -0.052580 -4.301096 -0.782366 ESP Fit Center 5804 is at 0.314575 -4.500749 -0.782366 ESP Fit Center 5805 is at 0.707903 -4.642016 -0.782366 ESP Fit Center 5806 is at 1.118187 -4.721585 -0.782366 ESP Fit Center 5807 is at 1.535808 -4.737593 -0.782366 ESP Fit Center 5808 is at 1.950979 -4.689664 -0.782366 ESP Fit Center 5809 is at 2.353967 -4.578921 -0.782366 ESP Fit Center 5810 is at 2.735328 -4.407959 -0.782366 ESP Fit Center 5811 is at 3.086122 -4.180787 -0.782366 ESP Fit Center 5812 is at 3.398128 -3.902729 -0.782366 ESP Fit Center 5813 is at 3.664031 -3.580302 -0.782366 ESP Fit Center 5814 is at -0.309641 -4.192805 -1.196180 ESP Fit Center 5815 is at 0.035164 -4.427889 -1.196180 ESP Fit Center 5816 is at 0.411155 -4.608957 -1.196180 ESP Fit Center 5817 is at 0.809933 -4.731963 -1.196180 ESP Fit Center 5818 is at 1.222590 -4.794161 -1.196180 ESP Fit Center 5819 is at 1.639908 -4.794161 -1.196180 ESP Fit Center 5820 is at 2.052566 -4.731963 -1.196180 ESP Fit Center 5821 is at 2.451344 -4.608957 -1.196180 ESP Fit Center 5822 is at 2.827335 -4.427889 -1.196180 ESP Fit Center 5823 is at 3.172139 -4.192805 -1.196180 ESP Fit Center 5824 is at 3.478055 -3.908957 -1.196180 ESP Fit Center 5825 is at 3.738249 -3.582684 -1.196180 ESP Fit Center 5826 is at 3.946908 -3.221276 -1.196180 ESP Fit Center 5827 is at -0.309641 -4.192805 -1.614668 ESP Fit Center 5828 is at 0.035164 -4.427889 -1.614668 ESP Fit Center 5829 is at 0.411155 -4.608957 -1.614668 ESP Fit Center 5830 is at 0.809933 -4.731963 -1.614668 ESP Fit Center 5831 is at 1.222590 -4.794161 -1.614668 ESP Fit Center 5832 is at 1.639908 -4.794161 -1.614668 ESP Fit Center 5833 is at 2.052566 -4.731963 -1.614668 ESP Fit Center 5834 is at 2.451344 -4.608957 -1.614668 ESP Fit Center 5835 is at 2.827335 -4.427889 -1.614668 ESP Fit Center 5836 is at 3.172139 -4.192805 -1.614668 ESP Fit Center 5837 is at 3.478055 -3.908957 -1.614668 ESP Fit Center 5838 is at 3.738249 -3.582684 -1.614668 ESP Fit Center 5839 is at 3.946908 -3.221276 -1.614668 ESP Fit Center 5840 is at 4.099372 -2.832805 -1.614668 ESP Fit Center 5841 is at -0.384956 -4.047738 -2.028483 ESP Fit Center 5842 is at -0.052580 -4.301096 -2.028483 ESP Fit Center 5843 is at 0.314575 -4.500749 -2.028483 ESP Fit Center 5844 is at 0.707903 -4.642016 -2.028483 ESP Fit Center 5845 is at 1.118187 -4.721585 -2.028483 ESP Fit Center 5846 is at 1.535808 -4.737593 -2.028483 ESP Fit Center 5847 is at 1.950979 -4.689664 -2.028483 ESP Fit Center 5848 is at 2.353967 -4.578921 -2.028483 ESP Fit Center 5849 is at 2.735328 -4.407959 -2.028483 ESP Fit Center 5850 is at 3.086122 -4.180787 -2.028483 ESP Fit Center 5851 is at 3.398128 -3.902729 -2.028483 ESP Fit Center 5852 is at 3.664031 -3.580302 -2.028483 ESP Fit Center 5853 is at 3.877600 -3.221064 -2.028483 ESP Fit Center 5854 is at 4.033829 -2.833435 -2.028483 ESP Fit Center 5855 is at 4.129055 -2.426500 -2.028483 ESP Fit Center 5856 is at 4.037696 -2.009798 -2.428379 ESP Fit Center 5857 is at -0.411787 -3.852834 -2.428379 ESP Fit Center 5858 is at -0.100781 -4.118458 -2.428379 ESP Fit Center 5859 is at 0.247947 -4.332159 -2.428379 ESP Fit Center 5860 is at 0.625813 -4.488676 -2.428379 ESP Fit Center 5861 is at 1.023511 -4.584155 -2.428379 ESP Fit Center 5862 is at 1.431249 -4.616245 -2.428379 ESP Fit Center 5863 is at 1.838987 -4.584155 -2.428379 ESP Fit Center 5864 is at 2.236686 -4.488676 -2.428379 ESP Fit Center 5865 is at 2.614551 -4.332159 -2.428379 ESP Fit Center 5866 is at 2.963280 -4.118458 -2.428379 ESP Fit Center 5867 is at 3.274285 -3.852834 -2.428379 ESP Fit Center 5868 is at 3.539909 -3.541829 -2.428379 ESP Fit Center 5869 is at 3.753610 -3.193100 -2.428379 ESP Fit Center 5870 is at 3.910127 -2.815235 -2.428379 ESP Fit Center 5871 is at 4.005606 -2.417536 -2.428379 ESP Fit Center 5872 is at 3.856120 -2.009798 -2.805424 ESP Fit Center 5873 is at 3.821241 -1.599993 -2.805424 ESP Fit Center 5874 is at -0.577780 -3.367665 -2.805424 ESP Fit Center 5875 is at -0.319401 -3.687661 -2.805424 ESP Fit Center 5876 is at -0.010660 -3.959388 -2.805424 ESP Fit Center 5877 is at 0.339563 -4.175028 -2.805424 ESP Fit Center 5878 is at 0.721192 -4.328379 -2.805424 ESP Fit Center 5879 is at 1.123247 -4.415029 -2.805424 ESP Fit Center 5880 is at 1.534164 -4.432484 -2.805424 ESP Fit Center 5881 is at 1.942119 -4.380244 -2.805424 ESP Fit Center 5882 is at 2.335378 -4.259810 -2.805424 ESP Fit Center 5883 is at 2.702627 -4.074647 -2.805424 ESP Fit Center 5884 is at 3.033300 -3.830082 -2.805424 ESP Fit Center 5885 is at 3.317886 -3.533151 -2.805424 ESP Fit Center 5886 is at 3.548196 -3.192396 -2.805424 ESP Fit Center 5887 is at 3.717606 -2.817619 -2.805424 ESP Fit Center 5888 is at 3.821241 -2.419603 -2.805424 ESP Fit Center 5889 is at 3.620377 -2.009798 -3.151196 ESP Fit Center 5890 is at 3.580817 -1.595503 -3.151196 ESP Fit Center 5891 is at 3.463566 -1.196181 -3.151196 ESP Fit Center 5892 is at -0.747966 -1.801708 -3.151196 ESP Fit Center 5893 is at -0.747966 -2.217888 -3.151196 ESP Fit Center 5894 is at -0.669204 -2.626547 -3.151196 ESP Fit Center 5895 is at -0.514525 -3.012915 -3.151196 ESP Fit Center 5896 is at -0.289522 -3.363027 -3.151196 ESP Fit Center 5897 is at -0.002325 -3.664231 -3.151196 ESP Fit Center 5898 is at 0.336685 -3.905639 -3.151196 ESP Fit Center 5899 is at 0.715256 -4.078526 -3.151196 ESP Fit Center 5900 is at 1.119704 -4.176644 -3.151196 ESP Fit Center 5901 is at 1.535412 -4.196447 -3.151196 ESP Fit Center 5902 is at 1.947356 -4.137218 -3.151196 ESP Fit Center 5903 is at 2.340646 -4.001099 -3.151196 ESP Fit Center 5904 is at 2.701068 -3.793009 -3.151196 ESP Fit Center 5905 is at 3.015596 -3.520470 -3.151196 ESP Fit Center 5906 is at 3.272861 -3.193330 -3.151196 ESP Fit Center 5907 is at 3.463566 -2.823415 -3.151196 ESP Fit Center 5908 is at 3.580817 -2.424093 -3.151196 ESP Fit Center 5909 is at 3.335733 -2.009798 -3.457969 ESP Fit Center 5910 is at 3.291207 -1.600391 -3.457969 ESP Fit Center 5911 is at 3.159712 -1.210126 -3.457969 ESP Fit Center 5912 is at -0.373541 -1.401694 -3.457969 ESP Fit Center 5913 is at -0.462070 -1.803887 -3.457969 ESP Fit Center 5914 is at -0.462070 -2.215709 -3.457969 ESP Fit Center 5915 is at -0.373541 -2.617903 -3.457969 ESP Fit Center 5916 is at -0.200621 -2.991662 -3.457969 ESP Fit Center 5917 is at 0.048603 -3.319511 -3.457969 ESP Fit Center 5918 is at 0.362478 -3.586118 -3.457969 ESP Fit Center 5919 is at 0.726327 -3.779019 -3.457969 ESP Fit Center 5920 is at 1.123138 -3.889193 -3.457969 ESP Fit Center 5921 is at 1.534356 -3.911489 -3.457969 ESP Fit Center 5922 is at 1.940753 -3.844863 -3.457969 ESP Fit Center 5923 is at 2.323326 -3.692433 -3.457969 ESP Fit Center 5924 is at 2.664186 -3.461323 -3.457969 ESP Fit Center 5925 is at 2.947396 -3.162343 -3.457969 ESP Fit Center 5926 is at 3.159712 -2.809470 -3.457969 ESP Fit Center 5927 is at 3.291207 -2.419206 -3.457969 ESP Fit Center 5928 is at 3.008545 -2.009798 -3.718893 ESP Fit Center 5929 is at 2.954800 -1.601564 -3.718893 ESP Fit Center 5930 is at 2.797228 -1.221150 -3.718893 ESP Fit Center 5931 is at 2.546566 -0.894481 -3.718893 ESP Fit Center 5932 is at 0.065271 -1.221150 -3.718893 ESP Fit Center 5933 is at -0.092302 -1.601564 -3.718893 ESP Fit Center 5934 is at -0.146047 -2.009798 -3.718893 ESP Fit Center 5935 is at -0.092302 -2.418033 -3.718893 ESP Fit Center 5936 is at 0.065271 -2.798446 -3.718893 ESP Fit Center 5937 is at 0.315933 -3.125115 -3.718893 ESP Fit Center 5938 is at 0.642601 -3.375777 -3.718893 ESP Fit Center 5939 is at 1.023015 -3.533349 -3.718893 ESP Fit Center 5940 is at 1.431249 -3.587094 -3.718893 ESP Fit Center 5941 is at 1.839484 -3.533349 -3.718893 ESP Fit Center 5942 is at 2.219897 -3.375777 -3.718893 ESP Fit Center 5943 is at 2.546566 -3.125115 -3.718893 ESP Fit Center 5944 is at 2.797228 -2.798446 -3.718893 ESP Fit Center 5945 is at 2.954800 -2.418033 -3.718893 ESP Fit Center 5946 is at 2.646124 -2.009798 -3.928137 ESP Fit Center 5947 is at 2.572858 -1.594287 -3.928137 ESP Fit Center 5948 is at 2.361897 -1.228892 -3.928137 ESP Fit Center 5949 is at 2.038687 -0.957686 -3.928137 ESP Fit Center 5950 is at 1.642210 -0.813380 -3.928137 ESP Fit Center 5951 is at 1.220289 -0.813380 -3.928137 ESP Fit Center 5952 is at 0.823812 -0.957686 -3.928137 ESP Fit Center 5953 is at 0.500601 -1.228892 -3.928137 ESP Fit Center 5954 is at 0.289641 -1.594287 -3.928137 ESP Fit Center 5955 is at 0.216375 -2.009798 -3.928137 ESP Fit Center 5956 is at 0.289641 -2.425310 -3.928137 ESP Fit Center 5957 is at 0.500601 -2.790704 -3.928137 ESP Fit Center 5958 is at 0.823812 -3.061910 -3.928137 ESP Fit Center 5959 is at 1.220289 -3.206216 -3.928137 ESP Fit Center 5960 is at 1.642210 -3.206216 -3.928137 ESP Fit Center 5961 is at 2.038687 -3.061910 -3.928137 ESP Fit Center 5962 is at 2.361897 -2.790704 -3.928137 ESP Fit Center 5963 is at 2.572858 -2.425310 -3.928137 ESP Fit Center 5964 is at 2.256564 -2.009798 -4.081028 ESP Fit Center 5965 is at 2.145993 -1.597141 -4.081028 ESP Fit Center 5966 is at 1.843907 -1.295055 -4.081028 ESP Fit Center 5967 is at 1.431249 -1.184484 -4.081028 ESP Fit Center 5968 is at 1.018592 -1.295055 -4.081028 ESP Fit Center 5969 is at 0.716506 -1.597141 -4.081028 ESP Fit Center 5970 is at 0.605935 -2.009798 -4.081028 ESP Fit Center 5971 is at 0.716506 -2.422455 -4.081028 ESP Fit Center 5972 is at 1.018592 -2.724542 -4.081028 ESP Fit Center 5973 is at 1.431249 -2.835113 -4.081028 ESP Fit Center 5974 is at 1.843907 -2.724542 -4.081028 ESP Fit Center 5975 is at 2.145993 -2.422455 -4.081028 ESP Fit Center 5976 is at 1.848568 -2.009798 -4.174150 ESP Fit Center 5977 is at 1.639908 -1.648390 -4.174150 ESP Fit Center 5978 is at 1.222590 -1.648390 -4.174150 ESP Fit Center 5979 is at 1.013931 -2.009798 -4.174150 ESP Fit Center 5980 is at 1.222590 -2.371207 -4.174150 ESP Fit Center 5981 is at 1.639908 -2.371207 -4.174150 ESP Fit Center 5982 is at 1.431249 -2.009798 -4.205424 ESP Fit Center 5983 is at 2.480454 -2.954552 2.973974 ESP Fit Center 5984 is at 2.873744 -2.818433 2.973974 ESP Fit Center 5985 is at 3.234166 -2.610343 2.973974 ESP Fit Center 5986 is at 3.548694 -2.337803 2.973974 ESP Fit Center 5987 is at 3.805959 -2.010664 2.973974 ESP Fit Center 5988 is at 3.996664 -1.640749 2.973974 ESP Fit Center 5989 is at 4.113915 -1.241427 2.973974 ESP Fit Center 5990 is at 4.389218 -0.827132 2.628203 ESP Fit Center 5991 is at 4.354339 -0.417327 2.628203 ESP Fit Center 5992 is at 4.250703 -0.019311 2.628203 ESP Fit Center 5993 is at 2.067262 -3.249818 2.628203 ESP Fit Center 5994 is at 2.475217 -3.197577 2.628203 ESP Fit Center 5995 is at 2.868476 -3.077143 2.628203 ESP Fit Center 5996 is at 3.235725 -2.891980 2.628203 ESP Fit Center 5997 is at 3.566398 -2.647415 2.628203 ESP Fit Center 5998 is at 3.850984 -2.350484 2.628203 ESP Fit Center 5999 is at 4.081294 -2.009729 2.628203 ESP Fit Center 6000 is at 4.250703 -1.634953 2.628203 ESP Fit Center 6001 is at 4.354339 -1.236937 2.628203 ESP Fit Center 6002 is at 4.570794 -0.827132 2.251157 ESP Fit Center 6003 is at 4.538704 -0.419394 2.251157 ESP Fit Center 6004 is at 4.443225 -0.021696 2.251157 ESP Fit Center 6005 is at 4.286708 0.356170 2.251157 ESP Fit Center 6006 is at 1.556609 -3.401489 2.251157 ESP Fit Center 6007 is at 1.964347 -3.433578 2.251157 ESP Fit Center 6008 is at 2.372085 -3.401489 2.251157 ESP Fit Center 6009 is at 2.769783 -3.306010 2.251157 ESP Fit Center 6010 is at 3.147649 -3.149493 2.251157 ESP Fit Center 6011 is at 3.496378 -2.935791 2.251157 ESP Fit Center 6012 is at 3.807383 -2.670168 2.251157 ESP Fit Center 6013 is at 4.073007 -2.359163 2.251157 ESP Fit Center 6014 is at 4.286708 -2.010434 2.251157 ESP Fit Center 6015 is at 4.443225 -1.632568 2.251157 ESP Fit Center 6016 is at 4.538704 -1.234870 2.251157 ESP Fit Center 6017 is at 4.694145 -0.827132 1.851261 ESP Fit Center 6018 is at 4.662153 -0.410430 1.851261 ESP Fit Center 6019 is at 2.068906 -3.554927 1.851261 ESP Fit Center 6020 is at 2.484076 -3.506997 1.851261 ESP Fit Center 6021 is at 2.887065 -3.396254 1.851261 ESP Fit Center 6022 is at 3.268426 -3.225293 1.851261 ESP Fit Center 6023 is at 3.619220 -2.998121 1.851261 ESP Fit Center 6024 is at 3.931226 -2.720063 1.851261 ESP Fit Center 6025 is at 4.197129 -2.397636 1.851261 ESP Fit Center 6026 is at 4.410698 -2.038397 1.851261 ESP Fit Center 6027 is at 4.566927 -1.650768 1.851261 ESP Fit Center 6028 is at 4.662153 -1.243834 1.851261 ESP Fit Center 6029 is at 4.756518 -0.827132 1.437447 ESP Fit Center 6030 is at 3.360432 -3.245223 1.437447 ESP Fit Center 6031 is at 3.705237 -3.010139 1.437447 ESP Fit Center 6032 is at 4.011153 -2.726290 1.437447 ESP Fit Center 6033 is at 4.271347 -2.400018 1.437447 ESP Fit Center 6034 is at 4.480006 -2.038609 1.437447 ESP Fit Center 6035 is at 4.632469 -1.650139 1.437447 ESP Fit Center 6036 is at 4.725332 -1.243283 1.437447 ESP Fit Center 6037 is at 4.756518 -0.827132 1.018958 ESP Fit Center 6038 is at 4.271347 -2.400018 1.018958 ESP Fit Center 6039 is at 4.480006 -2.038609 1.018958 ESP Fit Center 6040 is at 4.632469 -1.650139 1.018958 ESP Fit Center 6041 is at 4.725332 -1.243283 1.018958 ESP Fit Center 6042 is at 0.524572 0.091227 5.179663 ESP Fit Center 6043 is at 0.416134 -0.313469 5.179663 ESP Fit Center 6044 is at 1.017979 0.863577 5.042545 ESP Fit Center 6045 is at 0.627922 0.721608 5.042545 ESP Fit Center 6046 is at 0.309945 0.454793 5.042545 ESP Fit Center 6047 is at 0.102400 0.095315 5.042545 ESP Fit Center 6048 is at 0.030321 -0.313469 5.042545 ESP Fit Center 6049 is at 0.102400 -0.722252 5.042545 ESP Fit Center 6050 is at 0.309945 -1.081730 5.042545 ESP Fit Center 6051 is at 1.119151 1.241649 4.854169 ESP Fit Center 6052 is at 0.703530 1.155282 4.854169 ESP Fit Center 6053 is at 0.326623 0.959985 4.854169 ESP Fit Center 6054 is at 0.016383 0.670241 4.854169 ESP Fit Center 6055 is at -0.204181 0.307540 4.854169 ESP Fit Center 6056 is at -0.318709 -0.101219 4.854169 ESP Fit Center 6057 is at -0.318709 -0.525719 4.854169 ESP Fit Center 6058 is at -0.204181 -0.934477 4.854169 ESP Fit Center 6059 is at 0.016383 -1.297178 4.854169 ESP Fit Center 6060 is at 0.326623 -1.586922 4.854169 ESP Fit Center 6061 is at 1.732026 1.510786 4.618045 ESP Fit Center 6062 is at 1.328023 1.577019 4.618045 ESP Fit Center 6063 is at 0.919228 1.554854 4.618045 ESP Fit Center 6064 is at 0.524755 1.445329 4.618045 ESP Fit Center 6065 is at 0.163049 1.253565 4.618045 ESP Fit Center 6066 is at -0.148977 0.988528 4.618045 ESP Fit Center 6067 is at -0.396733 0.662611 4.618045 ESP Fit Center 6068 is at -0.568633 0.291053 4.618045 ESP Fit Center 6069 is at -0.656641 -0.108771 4.618045 ESP Fit Center 6070 is at -0.656641 -0.518166 4.618045 ESP Fit Center 6071 is at -0.148977 -1.615465 4.618045 ESP Fit Center 6072 is at 0.163049 -1.880502 4.618045 ESP Fit Center 6073 is at 0.524755 -2.072267 4.618045 ESP Fit Center 6074 is at 2.136325 1.680907 4.338571 ESP Fit Center 6075 is at 1.742427 1.817236 4.338571 ESP Fit Center 6076 is at 1.329848 1.876556 4.338571 ESP Fit Center 6077 is at 0.913498 1.856723 4.338571 ESP Fit Center 6078 is at 0.508425 1.758453 4.338571 ESP Fit Center 6079 is at 0.129270 1.585299 4.338571 ESP Fit Center 6080 is at -0.210263 1.343518 4.338571 ESP Fit Center 6081 is at -0.497904 1.041850 4.338571 ESP Fit Center 6082 is at -0.723255 0.691197 4.338571 ESP Fit Center 6083 is at -0.878172 0.304232 4.338571 ESP Fit Center 6084 is at -0.957056 -0.105057 4.338571 ESP Fit Center 6085 is at 0.129270 -2.212236 4.338571 ESP Fit Center 6086 is at 0.508425 -2.385390 4.338571 ESP Fit Center 6087 is at 0.913498 -2.483660 4.338571 ESP Fit Center 6088 is at 2.510554 1.773552 4.020952 ESP Fit Center 6089 is at 2.139362 1.960704 4.020952 ESP Fit Center 6090 is at -0.231868 1.657056 4.020952 ESP Fit Center 6091 is at -0.543925 1.382411 4.020952 ESP Fit Center 6092 is at -0.805078 1.058979 4.020952 ESP Fit Center 6093 is at -1.007815 0.696064 4.020952 ESP Fit Center 6094 is at -1.146302 0.304107 4.020952 ESP Fit Center 6095 is at 0.507842 -2.656947 4.020952 ESP Fit Center 6096 is at 0.914215 -2.744527 4.020952 ESP Fit Center 6097 is at 1.329544 -2.762170 4.020952 ESP Fit Center 6098 is at 3.109013 1.570020 3.671106 ESP Fit Center 6099 is at 2.791182 1.841474 3.671106 ESP Fit Center 6100 is at 2.434798 2.059866 3.671106 ESP Fit Center 6101 is at -0.657965 1.570020 3.671106 ESP Fit Center 6102 is at -0.929419 1.252189 3.671106 ESP Fit Center 6103 is at -1.147810 0.895806 3.671106 ESP Fit Center 6104 is at -1.307763 0.509646 3.671106 ESP Fit Center 6105 is at 0.402409 -2.846756 3.671106 ESP Fit Center 6106 is at 0.808837 -2.944330 3.671106 ESP Fit Center 6107 is at 1.225524 -2.977124 3.671106 ESP Fit Center 6108 is at 1.642212 -2.944330 3.671106 ESP Fit Center 6109 is at 2.048639 -2.846756 3.671106 ESP Fit Center 6110 is at 3.785030 0.886378 3.295550 ESP Fit Center 6111 is at 3.583055 1.246259 3.295550 ESP Fit Center 6112 is at 3.330833 1.572897 3.295550 ESP Fit Center 6113 is at 3.033741 1.859330 3.295550 ESP Fit Center 6114 is at 2.698109 2.099454 3.295550 ESP Fit Center 6115 is at -1.011865 1.414187 3.295550 ESP Fit Center 6116 is at -1.239570 1.070009 3.295550 ESP Fit Center 6117 is at -1.414737 0.696346 3.295550 ESP Fit Center 6118 is at 0.712076 -3.093230 3.295550 ESP Fit Center 6119 is at 1.122284 -3.138365 3.295550 ESP Fit Center 6120 is at 1.534693 -3.123293 3.295550 ESP Fit Center 6121 is at 1.940512 -3.048335 3.295550 ESP Fit Center 6122 is at 2.331092 -2.915087 3.295550 ESP Fit Center 6123 is at 2.698109 -2.726391 3.295550 ESP Fit Center 6124 is at 4.134191 0.095318 2.901279 ESP Fit Center 6125 is at 4.048992 0.496148 2.901279 ESP Fit Center 6126 is at 3.908838 0.881220 2.901279 ESP Fit Center 6127 is at 3.716455 1.243038 2.901279 ESP Fit Center 6128 is at 3.475590 1.574561 2.901279 ESP Fit Center 6129 is at 3.190929 1.869335 2.901279 ESP Fit Center 6130 is at 0.514938 -3.163472 2.901279 ESP Fit Center 6131 is at 0.918498 -3.234630 2.901279 ESP Fit Center 6132 is at 1.328033 -3.248932 2.901279 ESP Fit Center 6133 is at 1.735573 -3.206097 2.901279 ESP Fit Center 6134 is at 2.133185 -3.106962 2.901279 ESP Fit Center 6135 is at 4.102586 0.511516 2.495638 ESP Fit Center 6136 is at 3.959771 0.903897 2.495638 ESP Fit Center 6137 is at 3.763737 1.272583 2.495638 ESP Fit Center 6138 is at 3.518300 1.610399 2.495638 ESP Fit Center 6139 is at 3.228236 1.910769 2.495638 ESP Fit Center 6140 is at 0.501450 -3.217570 2.495638 ESP Fit Center 6141 is at 0.912670 -3.290079 2.495638 ESP Fit Center 6142 is at 1.329979 -3.304652 2.495638 ESP Fit Center 6143 is at 0.837379 1.933842 4.251387 ESP Fit Center 6144 is at 1.755495 2.121804 4.011433 ESP Fit Center 6145 is at 1.359626 2.262496 4.011433 ESP Fit Center 6146 is at 0.940480 2.291166 4.011433 ESP Fit Center 6147 is at 0.529141 2.205689 4.011433 ESP Fit Center 6148 is at 0.156118 2.012404 4.011433 ESP Fit Center 6149 is at -0.150926 1.725645 4.011433 ESP Fit Center 6150 is at 2.143637 2.226781 3.715617 ESP Fit Center 6151 is at 1.773952 2.440219 3.715617 ESP Fit Center 6152 is at 1.365010 2.562648 3.715617 ESP Fit Center 6153 is at 0.938857 2.587468 3.715617 ESP Fit Center 6154 is at 0.518467 2.513342 3.715617 ESP Fit Center 6155 is at 0.126503 2.344266 3.715617 ESP Fit Center 6156 is at -0.215903 2.089354 3.715617 ESP Fit Center 6157 is at -0.490293 1.762348 3.715617 ESP Fit Center 6158 is at 2.477748 2.258526 3.372926 ESP Fit Center 6159 is at 2.145188 2.515946 3.372926 ESP Fit Center 6160 is at 1.767617 2.701153 3.372926 ESP Fit Center 6161 is at 1.360493 2.806565 3.372926 ESP Fit Center 6162 is at 0.940484 2.827866 3.372926 ESP Fit Center 6163 is at 0.524785 2.764183 3.372926 ESP Fit Center 6164 is at 0.130415 2.618124 3.372926 ESP Fit Center 6165 is at -0.226482 2.395669 3.372926 ESP Fit Center 6166 is at -0.531292 2.105925 3.372926 ESP Fit Center 6167 is at -0.771539 1.760753 3.372926 ESP Fit Center 6168 is at 2.677967 2.308381 2.993775 ESP Fit Center 6169 is at 2.353937 2.589155 2.993775 ESP Fit Center 6170 is at 1.982627 2.803531 2.993775 ESP Fit Center 6171 is at 1.577455 2.943762 2.993775 ESP Fit Center 6172 is at -0.431126 2.456486 2.993775 ESP Fit Center 6173 is at -0.726999 2.146183 2.993775 ESP Fit Center 6174 is at 2.825670 2.307136 2.589682 ESP Fit Center 6175 is at 2.519399 2.599961 2.589682 ESP Fit Center 6176 is at 2.884263 2.294762 2.172926 ESP Fit Center 6177 is at -0.441939 -1.222824 4.640161 ESP Fit Center 6178 is at -0.858695 -0.401975 4.463360 ESP Fit Center 6179 is at -0.931064 -0.812399 4.463360 ESP Fit Center 6180 is at -0.858695 -1.222824 4.463360 ESP Fit Center 6181 is at -0.650317 -1.583745 4.463360 ESP Fit Center 6182 is at -0.331064 -1.851630 4.463360 ESP Fit Center 6183 is at -1.146037 -0.197790 4.223405 ESP Fit Center 6184 is at -1.259385 -0.602337 4.223405 ESP Fit Center 6185 is at -1.259385 -1.022462 4.223405 ESP Fit Center 6186 is at -1.146037 -1.427009 4.223405 ESP Fit Center 6187 is at -0.927746 -1.785973 4.223405 ESP Fit Center 6188 is at -0.620703 -2.072731 4.223405 ESP Fit Center 6189 is at -0.247679 -2.266016 4.223405 ESP Fit Center 6190 is at 0.163659 -2.351493 4.223405 ESP Fit Center 6191 is at -1.267114 0.197876 3.927589 ESP Fit Center 6192 is at -1.458695 -0.183593 3.927589 ESP Fit Center 6193 is at -1.557139 -0.598962 3.927589 ESP Fit Center 6194 is at -1.557139 -1.025837 3.927589 ESP Fit Center 6195 is at -1.458695 -1.441206 3.927589 ESP Fit Center 6196 is at -1.267114 -1.822675 3.927589 ESP Fit Center 6197 is at -0.992724 -2.149681 3.927589 ESP Fit Center 6198 is at -0.650317 -2.404593 3.927589 ESP Fit Center 6199 is at -0.258353 -2.573670 3.927589 ESP Fit Center 6200 is at 0.162037 -2.647796 3.927589 ESP Fit Center 6201 is at 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-2.516813 3.205747 ESP Fit Center 6220 is at -0.858695 -2.765514 3.205747 ESP Fit Center 6221 is at -0.468688 -2.943624 3.205747 ESP Fit Center 6222 is at -0.052021 -3.044706 3.205747 ESP Fit Center 6223 is at 0.376246 -3.065107 3.205747 ESP Fit Center 6224 is at -0.659994 -2.985739 2.801654 ESP Fit Center 6225 is at -0.257001 -3.116679 2.801654 ESP Fit Center 6226 is at 0.162896 -3.173558 2.801654 ESP Fit Center 6227 is at -0.147819 -3.175938 2.384899 ESP Fit Center 6228 is at 0.268936 -3.212399 2.384899 ESP Fit Center 6229 is at 1.801902 -0.466695 5.600214 ESP Fit Center 6230 is at 2.218658 -0.466695 5.563752 ESP Fit Center 6231 is at 2.010280 -0.105774 5.563752 ESP Fit Center 6232 is at 1.593525 -0.105774 5.563752 ESP Fit Center 6233 is at 1.385147 -0.466695 5.563752 ESP Fit Center 6234 is at 1.593525 -0.827616 5.563752 ESP Fit Center 6235 is at 2.010280 -0.827616 5.563752 ESP Fit Center 6236 is at 2.622751 -0.466695 5.455476 ESP Fit Center 6237 is at 2.512778 -0.056271 5.455476 ESP Fit Center 6238 is at 2.212327 0.244180 5.455476 ESP Fit Center 6239 is at 1.801902 0.354153 5.455476 ESP Fit Center 6240 is at 1.391478 0.244180 5.455476 ESP Fit Center 6241 is at 1.091027 -0.056271 5.455476 ESP Fit Center 6242 is at 0.981054 -0.466695 5.455476 ESP Fit Center 6243 is at 1.091027 -0.877119 5.455476 ESP Fit Center 6244 is at 1.391478 -1.177571 5.455476 ESP Fit Center 6245 is at 1.801902 -1.287544 5.455476 ESP Fit Center 6246 is at 2.212327 -1.177571 5.455476 ESP Fit Center 6247 is at 2.512778 -0.877119 5.455476 ESP Fit Center 6248 is at 3.001902 -0.466695 5.278674 ESP Fit Center 6249 is at 2.929533 -0.056271 5.278674 ESP Fit Center 6250 is at 2.721156 0.304650 5.278674 ESP Fit Center 6251 is at 2.401902 0.572535 5.278674 ESP Fit Center 6252 is at 2.010280 0.715074 5.278674 ESP Fit Center 6253 is at 1.593525 0.715074 5.278674 ESP Fit Center 6254 is at 1.201902 0.572535 5.278674 ESP Fit Center 6255 is at 0.882649 0.304650 5.278674 ESP Fit Center 6256 is at 0.674271 -0.056271 5.278674 ESP Fit Center 6257 is at 0.601902 -0.466695 5.278674 ESP Fit Center 6258 is at 0.674271 -0.877119 5.278674 ESP Fit Center 6259 is at 0.882649 -1.238040 5.278674 ESP Fit Center 6260 is at 1.201902 -1.505926 5.278674 ESP Fit Center 6261 is at 1.593525 -1.648465 5.278674 ESP Fit Center 6262 is at 2.010280 -1.648465 5.278674 ESP Fit Center 6263 is at 2.401902 -1.505926 5.278674 ESP Fit Center 6264 is at 2.721156 -1.238040 5.278674 ESP Fit Center 6265 is at 2.929533 -0.877119 5.278674 ESP Fit Center 6266 is at 3.344593 -0.466695 5.038720 ESP Fit Center 6267 is at 3.287385 -0.050482 5.038720 ESP Fit Center 6268 is at 3.120007 0.334862 5.038720 ESP Fit Center 6269 is at 2.854870 0.660758 5.038720 ESP Fit Center 6270 is at 2.511640 0.903037 5.038720 ESP Fit Center 6271 is at 2.115772 1.043728 5.038720 ESP Fit Center 6272 is at 1.696625 1.072399 5.038720 ESP Fit Center 6273 is at 1.285287 0.986922 5.038720 ESP Fit Center 6274 is at 0.605220 -1.440268 5.038720 ESP Fit Center 6275 is at 0.912263 -1.727027 5.038720 ESP Fit Center 6276 is at 1.285287 -1.920312 5.038720 ESP Fit Center 6277 is at 1.696625 -2.005789 5.038720 ESP Fit Center 6278 is at 2.115772 -1.977119 5.038720 ESP Fit Center 6279 is at 2.511640 -1.836427 5.038720 ESP Fit Center 6280 is at 2.854870 -1.594149 5.038720 ESP Fit Center 6281 is at 3.120007 -1.268252 5.038720 ESP Fit Center 6282 is at 3.287385 -0.882908 5.038720 ESP Fit Center 6283 is at 3.640409 -0.466695 4.742904 ESP Fit Center 6284 is at 3.590852 -0.042706 4.742904 ESP Fit Center 6285 is at 3.444852 0.358425 4.742904 ESP Fit Center 6286 is at 3.210280 0.715074 4.742904 ESP Fit Center 6287 is at 2.899782 1.008014 4.742904 ESP Fit Center 6288 is at 2.530098 1.221451 4.742904 ESP Fit Center 6289 is at 2.121156 1.343880 4.742904 ESP Fit Center 6290 is at 1.695003 1.368701 4.742904 ESP Fit Center 6291 is at 0.882649 -2.058889 4.742904 ESP Fit Center 6292 is at 1.274613 -2.227965 4.742904 ESP Fit Center 6293 is at 1.695003 -2.302091 4.742904 ESP Fit Center 6294 is at 2.121156 -2.277271 4.742904 ESP Fit Center 6295 is at 2.530098 -2.154842 4.742904 ESP Fit Center 6296 is at 2.899782 -1.941404 4.742904 ESP Fit Center 6297 is at 3.210280 -1.648465 4.742904 ESP Fit Center 6298 is at 3.444852 -1.291815 4.742904 ESP Fit Center 6299 is at 3.590852 -0.890684 4.742904 ESP Fit Center 6300 is at 3.880363 -0.466695 4.400214 ESP Fit Center 6301 is at 3.837817 -0.048304 4.400214 ESP Fit Center 6302 is at 3.711920 0.352958 4.400214 ESP Fit Center 6303 is at 3.507827 0.720663 4.400214 ESP Fit Center 6304 is at 3.233893 1.039758 4.400214 ESP Fit Center 6305 is at 2.901333 1.297179 4.400214 ESP Fit Center 6306 is at 2.523763 1.482386 4.400214 ESP Fit Center 6307 is at 1.280931 -2.478806 4.400214 ESP Fit Center 6308 is at 1.696630 -2.542488 4.400214 ESP Fit Center 6309 is at 2.116639 -2.521188 4.400214 ESP Fit Center 6310 is at 2.523763 -2.415776 4.400214 ESP Fit Center 6311 is at 2.901333 -2.230569 4.400214 ESP Fit Center 6312 is 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ESP Fit Center 6331 is at 4.127458 -0.044669 3.616969 ESP Fit Center 6332 is at 4.014730 0.363793 3.616969 ESP Fit Center 6333 is at 3.830879 0.745562 3.616969 ESP Fit Center 6334 is at 3.581816 1.088368 3.616969 ESP Fit Center 6335 is at 2.532276 -2.714554 3.616969 ESP Fit Center 6336 is at 2.921909 -2.548017 3.616969 ESP Fit Center 6337 is at 3.275545 -2.314584 3.616969 ESP Fit Center 6338 is at 3.581816 -2.021759 3.616969 ESP Fit Center 6339 is at 3.830879 -1.678952 3.616969 ESP Fit Center 6340 is at 4.014730 -1.297183 3.616969 ESP Fit Center 6341 is at 4.127458 -0.888721 3.616969 ESP Fit Center 6342 is at 4.201902 -0.466695 3.200214 ESP Fit Center 6343 is at 4.165441 -0.049940 3.200214 ESP Fit Center 6344 is at 4.057165 0.354153 3.200214 ESP Fit Center 6345 is at 3.344593 -2.305202 3.200214 ESP Fit Center 6346 is at 3.640409 -2.009385 3.200214 ESP Fit Center 6347 is at 3.880363 -1.666695 3.200214 ESP Fit Center 6348 is at 4.057165 -1.287544 3.200214 ESP Fit Center 6349 is at 4.165441 -0.883451 3.200214 ESP Fit Center 6350 is at -2.299293 -0.599137 3.003303 ESP Fit Center 6351 is at -2.095043 -0.245365 2.975360 ESP Fit Center 6352 is at -2.503543 -0.245365 2.975360 ESP Fit Center 6353 is at -2.707793 -0.599137 2.975360 ESP Fit Center 6354 is at -2.503543 -0.952908 2.975360 ESP Fit Center 6355 is at -2.095043 -0.952908 2.975360 ESP Fit Center 6356 is at -3.000246 -0.194442 2.892054 ESP Fit Center 6357 is at -3.108684 -0.599137 2.892054 ESP Fit Center 6358 is at -3.000246 -1.003832 2.892054 ESP Fit Center 6359 is at -2.703989 -1.300089 2.892054 ESP Fit Center 6360 is at -3.422417 -0.190353 2.754937 ESP Fit Center 6361 is at -3.494497 -0.599137 2.754937 ESP Fit Center 6362 is at -3.422417 -1.007920 2.754937 ESP Fit Center 6363 is at -3.843527 -0.386887 2.566561 ESP Fit Center 6364 is at -3.843527 -0.811387 2.566561 ESP Fit Center 6365 is at -4.093451 0.005385 2.330436 ESP Fit Center 6366 is at -4.181459 -0.394439 2.330436 ESP Fit Center 6367 is at -4.181459 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2.495493 ESP Fit Center 6386 is at -4.253733 -0.995785 2.259368 ESP Fit Center 6387 is at -4.425634 -1.367343 2.259368 ESP Fit Center 6388 is at -4.513642 -1.767167 2.259368 ESP Fit Center 6389 is at -4.513642 -2.176563 2.259368 ESP Fit Center 6390 is at -4.425634 -2.576387 2.259368 ESP Fit Center 6391 is at -4.253733 -2.947944 2.259368 ESP Fit Center 6392 is at -4.005977 -3.273861 2.259368 ESP Fit Center 6393 is at -4.580255 -0.967199 1.979894 ESP Fit Center 6394 is at -4.735172 -1.354164 1.979894 ESP Fit Center 6395 is at -4.354904 -3.327183 1.979894 ESP Fit Center 6396 is at -4.067264 -3.628852 1.979894 ESP Fit Center 6397 is at -4.400926 -3.667744 1.662275 ESP Fit Center 6398 is at -4.088869 -3.942389 1.662275 ESP Fit Center 6399 is at -3.734885 -4.160345 1.662275 ESP Fit Center 6400 is at -4.197134 -4.126807 1.312430 ESP Fit Center 6401 is at -3.840751 -4.345199 1.312430 ESP Fit Center 6402 is at -3.454591 -4.505152 1.312430 ESP Fit Center 6403 is at -4.276265 -4.270858 0.936873 ESP Fit Center 6404 is at -3.924001 -4.485842 0.936873 ESP Fit Center 6405 is at -3.544189 -4.647244 0.936873 ESP Fit Center 6406 is at -3.144924 -4.751626 0.936873 ESP Fit Center 6407 is at -4.100103 -4.515600 0.542603 ESP Fit Center 6408 is at -3.731790 -4.695238 0.542603 ESP Fit Center 6409 is at -3.342062 -4.821868 0.542603 ESP Fit Center 6410 is at -2.938503 -4.893026 0.542603 ESP Fit Center 6411 is at -2.528968 -4.907328 0.542603 ESP Fit Center 6412 is at -4.127980 -4.563884 0.136962 ESP Fit Center 6413 is at -3.752676 -4.746932 0.136962 ESP Fit Center 6414 is at -3.355550 -4.875966 0.136962 ESP Fit Center 6415 is at -2.944331 -4.948475 0.136962 ESP Fit Center 6416 is at -2.527022 -4.963048 0.136962 ESP Fit Center 6417 is at -2.111746 -4.919401 0.136962 ESP Fit Center 6418 is at -1.706587 -4.818383 0.136962 ESP Fit Center 6419 is at -1.319429 -4.661961 0.136962 ESP Fit Center 6420 is at -4.127980 -4.563884 -0.272493 ESP Fit Center 6421 is at -3.752676 -4.746932 -0.272493 ESP Fit Center 6422 is at -3.355550 -4.875966 -0.272493 ESP Fit Center 6423 is at -2.944331 -4.948475 -0.272493 ESP Fit Center 6424 is at -2.527022 -4.963048 -0.272493 ESP Fit Center 6425 is at -2.111746 -4.919401 -0.272493 ESP Fit Center 6426 is at -1.706587 -4.818383 -0.272493 ESP Fit Center 6427 is at -1.319429 -4.661961 -0.272493 ESP Fit Center 6428 is at -0.957809 -4.453179 -0.272493 ESP Fit Center 6429 is at -0.628764 -4.196102 -0.272493 ESP Fit Center 6430 is at -4.100103 -4.515600 -0.678134 ESP Fit Center 6431 is at -3.731790 -4.695238 -0.678134 ESP Fit Center 6432 is at -3.342062 -4.821868 -0.678134 ESP Fit Center 6433 is at -2.938503 -4.893026 -0.678134 ESP Fit Center 6434 is at -2.528968 -4.907328 -0.678134 ESP Fit Center 6435 is at -2.121428 -4.864493 -0.678134 ESP Fit Center 6436 is at -1.723816 -4.765358 -0.678134 ESP Fit Center 6437 is at -1.343870 -4.611850 -0.678134 ESP Fit Center 6438 is at -4.276265 -4.270858 -1.072404 ESP Fit Center 6439 is at -3.924001 -4.485842 -1.072404 ESP Fit Center 6440 is at -3.544189 -4.647244 -1.072404 ESP Fit Center 6441 is at -3.144924 -4.751626 -1.072404 ESP Fit Center 6442 is at -2.734716 -4.796762 -1.072404 ESP Fit Center 6443 is at -2.322308 -4.781690 -1.072404 ESP Fit Center 6444 is at -4.197134 -4.126807 -1.447961 ESP Fit Center 6445 is at -3.840751 -4.345199 -1.447961 ESP Fit Center 6446 is at -3.454591 -4.505152 -1.447961 ESP Fit Center 6447 is at -3.048164 -4.602726 -1.447961 ESP Fit Center 6448 is at -4.088869 -3.942389 -1.797806 ESP Fit Center 6449 is at -3.734885 -4.160345 -1.797806 ESP Fit Center 6450 is at -4.354904 -3.327183 -2.115425 ESP Fit Center 6451 is at -4.067264 -3.628852 -2.115425 ESP Fit Center 6452 is at -3.727730 -3.870632 -2.115425 ESP Fit Center 6453 is at -4.513642 -1.767167 -2.394899 ESP Fit Center 6454 is at -4.513642 -2.176563 -2.394899 ESP Fit Center 6455 is at -4.425634 -2.576387 -2.394899 ESP Fit Center 6456 is at -4.253733 -2.947944 -2.394899 ESP Fit Center 6457 is at -4.005977 -3.273861 -2.394899 ESP Fit Center 6458 is at -4.061181 -1.350856 -2.631024 ESP Fit Center 6459 is at -4.175710 -1.759615 -2.631024 ESP Fit Center 6460 is at -4.175710 -2.184115 -2.631024 ESP Fit Center 6461 is at -4.061181 -2.592873 -2.631024 ESP Fit Center 6462 is at -3.840618 -2.955574 -2.631024 ESP Fit Center 6463 is at -3.754600 -1.563081 -2.819399 ESP Fit Center 6464 is at -3.826680 -1.971865 -2.819399 ESP Fit Center 6465 is at -3.754600 -2.380648 -2.819399 ESP Fit Center 6466 is at -3.332429 -1.567170 -2.956517 ESP Fit Center 6467 is at -4.613460 0.277339 2.092323 ESP Fit Center 6468 is at -4.498931 -0.131420 2.092323 ESP Fit Center 6469 is at -4.691483 -0.486491 1.856198 ESP Fit Center 6470 is at -5.222215 2.568705 -0.675663 ESP Fit Center 6471 is at -4.877579 2.804175 -1.081304 ESP Fit Center 6472 is at -5.182108 2.529975 -1.081304 ESP Fit Center 6473 is at -4.714015 2.788582 -1.475574 ESP Fit Center 6474 is at -5.031223 2.524599 -1.475574 ESP Fit Center 6475 is at -5.306615 2.217244 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2.477858 ESP Fit Center 6512 is at -0.834163 3.487425 2.477858 ESP Fit Center 6513 is at 0.167238 4.104459 2.241734 ESP Fit Center 6514 is at -0.241558 4.082295 2.241734 ESP Fit Center 6515 is at -0.636031 3.972770 2.241734 ESP Fit Center 6516 is at -0.997737 3.781006 2.241734 ESP Fit Center 6517 is at 0.581642 4.344676 1.962259 ESP Fit Center 6518 is at 0.169062 4.403996 1.962259 ESP Fit Center 6519 is at -0.247288 4.384163 1.962259 ESP Fit Center 6520 is at -0.652361 4.285894 1.962259 ESP Fit Center 6521 is at -1.031515 4.112739 1.962259 ESP Fit Center 6522 is at 0.978576 4.488144 1.644641 ESP Fit Center 6523 is at 0.581094 4.609872 1.644641 ESP Fit Center 6524 is at 0.168758 4.662673 1.644641 ESP Fit Center 6525 is at -1.392654 4.184496 1.644641 ESP Fit Center 6526 is at 1.274013 4.587306 1.294795 ESP Fit Center 6527 is at 0.887853 4.747259 1.294795 ESP Fit Center 6528 is at 0.481426 4.844834 1.294795 ESP Fit Center 6529 is at 1.872955 4.386770 0.919239 ESP Fit Center 6530 is at 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1.983943 ESP Fit Center 6767 is at -1.074046 -4.257476 1.983943 ESP Fit Center 6768 is at -0.741486 -4.000056 1.983943 ESP Fit Center 6769 is at -0.467552 -3.680961 1.983943 ESP Fit Center 6770 is at -0.263459 -3.313256 1.983943 ESP Fit Center 6771 is at -3.301108 -4.446717 1.604792 ESP Fit Center 6772 is at -2.911101 -4.624827 1.604792 ESP Fit Center 6773 is at -2.494434 -4.725909 1.604792 ESP Fit Center 6774 is at -2.066167 -4.746310 1.604792 ESP Fit Center 6775 is at -1.641778 -4.685292 1.604792 ESP Fit Center 6776 is at -1.236607 -4.545061 1.604792 ESP Fit Center 6777 is at -0.865296 -4.330685 1.604792 ESP Fit Center 6778 is at -0.541267 -4.049912 1.604792 ESP Fit Center 6779 is at -0.276229 -3.712889 1.604792 ESP Fit Center 6780 is at -3.102407 -4.666942 1.200699 ESP Fit Center 6781 is at -2.699413 -4.797882 1.200699 ESP Fit Center 6782 is at -2.279516 -4.854761 1.200699 ESP Fit Center 6783 is at -1.856211 -4.835751 1.200699 ESP Fit Center 6784 is at -1.443103 -4.741461 1.200699 ESP Fit Center 6785 is at -1.053470 -4.574924 1.200699 ESP Fit Center 6786 is at -0.699834 -4.341491 1.200699 ESP Fit Center 6787 is at -0.393563 -4.048666 1.200699 ESP Fit Center 6788 is at -0.144500 -3.705860 1.200699 ESP Fit Center 6789 is at -2.590232 -4.857141 0.783943 ESP Fit Center 6790 is at -2.173477 -4.893602 0.783943 ESP Fit Center 6791 is at -1.756721 -4.857141 0.783943 ESP Fit Center 6792 is at -1.352628 -4.748865 0.783943 ESP Fit Center 6793 is at -0.973477 -4.572063 0.783943 ESP Fit Center 6794 is at -0.630786 -4.332109 0.783943 ESP Fit Center 6795 is at -0.334970 -4.036293 0.783943 ESP Fit Center 6796 is at -1.443103 -4.741461 0.367188 ESP Fit Center 6797 is at -1.053470 -4.574924 0.367188 ESP Fit Center 6798 is at -0.699834 -4.341491 0.367188 ESP Fit Center 6799 is at -0.393563 -4.048666 0.367188 ESP Fit Center 6800 is at -0.713431 -4.231363 -0.566657 ESP Fit Center 6801 is at -1.770317 -4.747012 -0.983413 ESP Fit Center 6802 is at -1.366224 -4.638736 -0.983413 ESP Fit Center 6803 is at -0.987073 -4.461935 -0.983413 ESP Fit Center 6804 is at -0.644383 -4.221980 -0.983413 ESP Fit Center 6805 is at -2.713010 -4.687753 -1.400168 ESP Fit Center 6806 is at -2.293113 -4.744632 -1.400168 ESP Fit Center 6807 is at -1.869807 -4.725622 -1.400168 ESP Fit Center 6808 is at -1.456699 -4.631332 -1.400168 ESP Fit Center 6809 is at -1.067066 -4.464795 -1.400168 ESP Fit Center 6810 is at -0.713431 -4.231363 -1.400168 ESP Fit Center 6811 is at -3.314704 -4.336588 -1.804261 ESP Fit Center 6812 is at -2.924697 -4.514698 -1.804261 ESP Fit Center 6813 is at -2.508030 -4.615781 -1.804261 ESP Fit Center 6814 is at -2.079763 -4.636181 -1.804261 ESP Fit Center 6815 is at -1.655375 -4.575164 -1.804261 ESP Fit Center 6816 is at -1.250203 -4.434932 -1.804261 ESP Fit Center 6817 is at -0.878892 -4.220556 -1.804261 ESP Fit Center 6818 is at -3.459311 -4.027070 -2.183413 ESP Fit Center 6819 is at -3.102415 -4.249525 -2.183413 ESP Fit Center 6820 is at -2.708044 -4.395584 -2.183413 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1.258381 ESP Fit Center 7092 is at -1.585144 4.558018 1.258381 ESP Fit Center 7093 is at 0.775947 4.984611 0.915691 ESP Fit Center 7094 is at 0.398376 5.169818 0.915691 ESP Fit Center 7095 is at -0.008747 5.275230 0.915691 ESP Fit Center 7096 is at -0.428756 5.296530 0.915691 ESP Fit Center 7097 is at -0.844456 5.232847 0.915691 ESP Fit Center 7098 is at -1.238826 5.086788 0.915691 ESP Fit Center 7099 is at -1.595722 4.864333 0.915691 ESP Fit Center 7100 is at 0.984696 5.057819 0.536539 ESP Fit Center 7101 is at 0.613386 5.272195 0.536539 ESP Fit Center 7102 is at 0.208214 5.412427 0.536539 ESP Fit Center 7103 is at -0.216174 5.473445 0.536539 ESP Fit Center 7104 is at -0.644441 5.453044 0.536539 ESP Fit Center 7105 is at -1.061108 5.351961 0.536539 ESP Fit Center 7106 is at -1.451115 5.173851 0.536539 ESP Fit Center 7107 is at -1.800367 4.925150 0.536539 ESP Fit Center 7108 is at 1.150158 5.068626 0.132446 ESP Fit Center 7109 is at 0.796523 5.302058 0.132446 ESP Fit Center 7110 is at 0.406890 5.468595 0.132446 ESP Fit Center 7111 is at -0.006219 5.562885 0.132446 ESP Fit Center 7112 is at -0.429524 5.581895 0.132446 ESP Fit Center 7113 is at -0.849421 5.525016 0.132446 ESP Fit Center 7114 is at -1.252414 5.394076 0.132446 ESP Fit Center 7115 is at -1.625550 5.193283 0.132446 ESP Fit Center 7116 is at 1.219206 5.059243 -0.284309 ESP Fit Center 7117 is at 0.876516 5.299198 -0.284309 ESP Fit Center 7118 is at 0.497364 5.475999 -0.284309 ESP Fit Center 7119 is at 0.093272 5.584275 -0.284309 ESP Fit Center 7120 is at -0.323484 5.620737 -0.284309 ESP Fit Center 7121 is at -0.740240 5.584275 -0.284309 ESP Fit Center 7122 is at -1.144332 5.475999 -0.284309 ESP Fit Center 7123 is at -1.523484 5.299198 -0.284309 ESP Fit Center 7124 is at -1.866174 5.059243 -0.284309 ESP Fit Center 7125 is at 1.150158 5.068626 -0.701065 ESP Fit Center 7126 is at 0.796523 5.302058 -0.701065 ESP Fit Center 7127 is at 0.406890 5.468595 -0.701065 ESP Fit Center 7128 is at -0.006219 5.562885 -0.701065 ESP Fit Center 7129 is at -0.429524 5.581895 -0.701065 ESP Fit Center 7130 is at -0.849421 5.525016 -0.701065 ESP Fit Center 7131 is at -1.252414 5.394076 -0.701065 ESP Fit Center 7132 is at -1.625550 5.193283 -0.701065 ESP Fit Center 7133 is at -1.956837 4.929090 -0.701065 ESP Fit Center 7134 is at 1.308726 4.777046 -1.105158 ESP Fit Center 7135 is at 0.984696 5.057819 -1.105158 ESP Fit Center 7136 is at 0.613386 5.272195 -1.105158 ESP Fit Center 7137 is at 0.208214 5.412427 -1.105158 ESP Fit Center 7138 is at -0.216174 5.473445 -1.105158 ESP Fit Center 7139 is at -0.644441 5.453044 -1.105158 ESP Fit Center 7140 is at -1.061108 5.351961 -1.105158 ESP Fit Center 7141 is at -1.451115 5.173851 -1.105158 ESP Fit Center 7142 is at -1.800367 4.925150 -1.105158 ESP Fit Center 7143 is at 1.108507 4.727190 -1.484309 ESP Fit Center 7144 is at 0.775947 4.984611 -1.484309 ESP Fit Center 7145 is at 0.398376 5.169818 -1.484309 ESP Fit Center 7146 is at -0.008747 5.275230 -1.484309 ESP Fit Center 7147 is at -0.428756 5.296530 -1.484309 ESP Fit Center 7148 is at -0.844456 5.232847 -1.484309 ESP Fit Center 7149 is at -1.238826 5.086788 -1.484309 ESP Fit Center 7150 is at -1.595722 4.864333 -1.484309 ESP Fit Center 7151 is at -1.900533 4.574589 -1.484309 ESP Fit Center 7152 is at 0.774396 4.695446 -1.827000 ESP Fit Center 7153 is at 0.404711 4.908883 -1.827000 ESP Fit Center 7154 is at -0.004231 5.031312 -1.827000 ESP Fit Center 7155 is at -0.430384 5.056133 -1.827000 ESP Fit Center 7156 is at -0.850774 4.982007 -1.827000 ESP Fit Center 7157 is at -1.242737 4.812930 -1.827000 ESP Fit Center 7158 is at -1.585144 4.558018 -1.827000 ESP Fit Center 7159 is at -1.859534 4.231013 -1.827000 ESP Fit Center 7160 is at 0.729484 4.348190 -2.122816 ESP Fit Center 7161 is at 0.386254 4.590469 -2.122816 ESP Fit Center 7162 is at -0.009614 4.731160 -2.122816 ESP Fit Center 7163 is at -0.428761 4.759831 -2.122816 ESP Fit Center 7164 is at -0.840100 4.674353 -2.122816 ESP Fit Center 7165 is at -1.213123 4.481068 -2.122816 ESP Fit Center 7166 is at -1.520166 4.194310 -2.122816 ESP Fit Center 7167 is at -1.738457 3.835346 -2.122816 ESP Fit Center 7168 is at 0.276516 4.259967 -2.362770 ESP Fit Center 7169 is at -0.115106 4.402506 -2.362770 ESP Fit Center 7170 is at -0.531862 4.402506 -2.362770 ESP Fit Center 7171 is at -0.923484 4.259967 -2.362770 ESP Fit Center 7172 is at -1.242737 3.992082 -2.362770 ESP Fit Center 7173 is at -1.451115 3.631161 -2.362770 ESP Fit Center 7174 is at -0.323484 4.041585 -2.539572 ESP Fit Center 7175 is at -0.733908 3.931612 -2.539572 ESP Fit Center 7176 is at -1.034360 3.631161 -2.539572 ESP Fit Center 7177 is at 1.022617 3.381319 -2.753782 ESP Fit Center 7178 is at 1.308748 2.910126 -2.993736 ESP Fit Center 7179 is at 0.917126 3.052665 -2.993736 ESP Fit Center 7180 is at 0.500370 3.052665 -2.993736 ESP Fit Center 7181 is at -0.418883 1.460472 -2.993736 ESP Fit Center 7182 is at -0.210506 1.099551 -2.993736 ESP Fit Center 7183 is at 1.119172 2.581771 -3.170537 ESP Fit Center 7184 is at 0.708748 2.691744 -3.170537 ESP Fit Center 7185 is at 0.298324 2.581771 -3.170537 ESP Fit Center 7186 is at -0.002128 2.281320 -3.170537 ESP Fit Center 7187 is at -0.112101 1.870896 -3.170537 ESP Fit Center 7188 is at -0.002128 1.460472 -3.170537 ESP Fit Center 7189 is at 0.298324 1.160020 -3.170537 ESP Fit Center 7190 is at 1.125503 1.870896 -3.278814 ESP Fit Center 7191 is at 0.917126 2.231817 -3.278814 ESP Fit Center 7192 is at 0.500370 2.231817 -3.278814 ESP Fit Center 7193 is at 0.291992 1.870896 -3.278814 ESP Fit Center 7194 is at 0.500370 1.509975 -3.278814 ESP Fit Center 7195 is at 0.917126 1.509975 -3.278814 ESP Fit Center 7196 is at 0.708748 1.870896 -3.315275 ESP Fit Center 7197 is at 0.679140 3.049969 3.079107 ESP Fit Center 7198 is at 0.268716 2.939996 3.079107 ESP Fit Center 7199 is at 1.598394 3.000466 2.902306 ESP Fit Center 7200 is at 1.279140 3.268351 2.902306 ESP Fit Center 7201 is at 0.887518 3.410890 2.902306 ESP Fit Center 7202 is at 0.470763 3.410890 2.902306 ESP Fit Center 7203 is at 0.079140 3.268351 2.902306 ESP Fit Center 7204 is at -0.240113 3.000466 2.902306 ESP Fit Center 7205 is at -0.448491 2.639545 2.902306 ESP Fit Center 7206 is at 1.997245 3.030678 2.662351 ESP Fit Center 7207 is at 1.732109 3.356574 2.662351 ESP Fit Center 7208 is at 1.388878 3.598852 2.662351 ESP Fit Center 7209 is at 0.993010 3.739544 2.662351 ESP Fit Center 7210 is at 0.573864 3.768214 2.662351 ESP Fit Center 7211 is at 0.162525 3.682737 2.662351 ESP Fit Center 7212 is at -0.210499 3.489452 2.662351 ESP Fit Center 7213 is at 2.322090 3.054241 2.366535 ESP Fit Center 7214 is at 2.087518 3.410890 2.366535 ESP Fit Center 7215 is at 1.777020 3.703829 2.366535 ESP Fit Center 7216 is at 1.407336 3.917267 2.366535 ESP Fit Center 7217 is at 0.998394 4.039696 2.366535 ESP Fit Center 7218 is at 0.572241 4.064517 2.366535 ESP Fit Center 7219 is at 0.151851 3.990391 2.366535 ESP Fit Center 7220 is at 2.715055 2.647512 2.023845 ESP Fit Center 7221 is at 2.589158 3.048774 2.023845 ESP Fit Center 7222 is at 2.385065 3.416479 2.023845 ESP Fit Center 7223 is at 2.111131 3.735574 2.023845 ESP Fit Center 7224 is at 1.778571 3.992994 2.023845 ESP Fit Center 7225 is at 1.401001 4.178202 2.023845 ESP Fit Center 7226 is at 0.993877 4.283613 2.023845 ESP Fit Center 7227 is at 0.573868 4.304914 2.023845 ESP Fit Center 7228 is at 2.772854 3.067317 1.644693 ESP Fit Center 7229 is at 2.576388 3.448407 1.644693 ESP Fit Center 7230 is at 2.311351 3.785430 1.644693 ESP Fit Center 7231 is at 1.987321 4.066203 1.644693 ESP Fit Center 7232 is at 1.616010 4.280579 1.644693 ESP Fit Center 7233 is at 1.210839 4.420810 1.644693 ESP Fit Center 7234 is at 2.708117 3.441378 1.240600 ESP Fit Center 7235 is at 2.459054 3.784184 1.240600 ESP Fit Center 7236 is at 2.152783 4.077009 1.240600 ESP Fit Center 7237 is at 1.799147 4.310442 1.240600 ESP Fit Center 7238 is at -2.591540 1.589989 3.721651 ESP Fit Center 7239 is at -2.174784 1.589989 3.685190 ESP Fit Center 7240 is at -2.383162 1.950910 3.685190 ESP Fit Center 7241 is at -2.799917 1.950910 3.685190 ESP Fit Center 7242 is at -3.008295 1.589989 3.685190 ESP Fit Center 7243 is at -2.799917 1.229068 3.685190 ESP Fit Center 7244 is at -2.383162 1.229068 3.685190 ESP Fit Center 7245 is at -1.770691 1.589989 3.576914 ESP Fit Center 7246 is at -1.880664 2.000413 3.576914 ESP Fit Center 7247 is at -2.181115 2.300864 3.576914 ESP Fit Center 7248 is at -2.591540 2.410837 3.576914 ESP Fit Center 7249 is at -3.001964 2.300864 3.576914 ESP Fit Center 7250 is at -3.302415 2.000413 3.576914 ESP Fit Center 7251 is at -3.412388 1.589989 3.576914 ESP Fit Center 7252 is at -3.302415 1.179565 3.576914 ESP Fit Center 7253 is at -3.001964 0.879113 3.576914 ESP Fit Center 7254 is at -2.591540 0.769140 3.576914 ESP Fit Center 7255 is at -2.181115 0.879113 3.576914 ESP Fit Center 7256 is at -1.880664 1.179565 3.576914 ESP Fit Center 7257 is at -1.391540 1.589989 3.400112 ESP Fit Center 7258 is at -1.463908 2.000413 3.400112 ESP Fit Center 7259 is at -1.672286 2.361334 3.400112 ESP Fit Center 7260 is at -1.991540 2.629219 3.400112 ESP Fit Center 7261 is at -2.383162 2.771758 3.400112 ESP Fit Center 7262 is at -2.799917 2.771758 3.400112 ESP Fit Center 7263 is at -3.191540 2.629219 3.400112 ESP Fit Center 7264 is at -3.510793 2.361334 3.400112 ESP Fit Center 7265 is at -3.719171 2.000413 3.400112 ESP Fit Center 7266 is at -3.791540 1.589989 3.400112 ESP Fit Center 7267 is at -3.719171 1.179565 3.400112 ESP Fit Center 7268 is at -3.510793 0.818644 3.400112 ESP Fit Center 7269 is at -3.191540 0.550758 3.400112 ESP Fit Center 7270 is at -2.799917 0.408219 3.400112 ESP Fit Center 7271 is at -2.383162 0.408219 3.400112 ESP Fit Center 7272 is at -1.991540 0.550758 3.400112 ESP Fit Center 7273 is at -1.672286 0.818644 3.400112 ESP Fit Center 7274 is at -1.463908 1.179565 3.400112 ESP Fit Center 7275 is at -1.048849 1.589989 3.160158 ESP Fit Center 7276 is at -1.106057 2.006202 3.160158 ESP Fit Center 7277 is at -1.273435 2.391546 3.160158 ESP Fit Center 7278 is at -1.538572 2.717442 3.160158 ESP Fit Center 7279 is at -1.881802 2.959721 3.160158 ESP Fit Center 7280 is at -2.277670 3.100412 3.160158 ESP Fit Center 7281 is at -2.696817 3.129083 3.160158 ESP Fit Center 7282 is at -3.108155 3.043605 3.160158 ESP Fit Center 7283 is at -3.481179 2.850320 3.160158 ESP Fit Center 7284 is at -3.788222 2.563562 3.160158 ESP Fit Center 7285 is at -4.006513 2.204598 3.160158 ESP Fit Center 7286 is at -4.119861 1.800052 3.160158 ESP Fit Center 7287 is at -4.119861 1.379926 3.160158 ESP Fit Center 7288 is at -4.006513 0.975379 3.160158 ESP Fit Center 7289 is at -3.788222 0.616416 3.160158 ESP Fit Center 7290 is at -3.481179 0.329657 3.160158 ESP Fit Center 7291 is at -3.108155 0.136372 3.160158 ESP Fit Center 7292 is at -2.696817 0.050895 3.160158 ESP Fit Center 7293 is at -2.277670 0.079565 3.160158 ESP Fit Center 7294 is at -1.881802 0.220257 3.160158 ESP Fit Center 7295 is at -1.183162 2.771758 2.864342 ESP Fit Center 7296 is at -1.493660 3.064698 2.864342 ESP Fit Center 7297 is at -1.863344 3.278135 2.864342 ESP Fit Center 7298 is at -2.272286 3.400564 2.864342 ESP Fit Center 7299 is at -2.698439 3.425385 2.864342 ESP Fit Center 7300 is at -3.118829 3.351259 2.864342 ESP Fit Center 7301 is at -3.510793 3.182182 2.864342 ESP Fit Center 7302 is at -3.853199 2.927270 2.864342 ESP Fit Center 7303 is at -4.127590 2.600265 2.864342 ESP Fit Center 7304 is at -4.319171 2.218795 2.864342 ESP Fit Center 7305 is at -4.417615 1.803426 2.864342 ESP Fit Center 7306 is at -4.417615 1.376551 2.864342 ESP Fit Center 7307 is at -4.319171 0.961182 2.864342 ESP Fit Center 7308 is at -4.127590 0.579713 2.864342 ESP Fit Center 7309 is at -3.853199 0.252707 2.864342 ESP Fit Center 7310 is at -3.510793 -0.002205 2.864342 ESP Fit Center 7311 is at -3.118829 -0.171281 2.864342 ESP Fit Center 7312 is at -2.276803 3.644482 2.521651 ESP Fit Center 7313 is at -2.696812 3.665782 2.521651 ESP Fit Center 7314 is at -3.112511 3.602099 2.521651 ESP Fit Center 7315 is at -3.506882 3.456040 2.521651 ESP Fit Center 7316 is at -3.863778 3.233585 2.521651 ESP Fit Center 7317 is at -4.168589 2.943841 2.521651 ESP Fit Center 7318 is at -4.408835 2.598670 2.521651 ESP Fit Center 7319 is at -4.574681 2.212203 2.521651 ESP Fit Center 7320 is at -4.659337 1.800263 2.521651 ESP Fit Center 7321 is at -4.659337 1.379714 2.521651 ESP Fit Center 7322 is at -4.574681 0.967774 2.521651 ESP Fit Center 7323 is at -4.408835 0.581308 2.521651 ESP Fit Center 7324 is at -4.168589 0.236136 2.521651 ESP Fit Center 7325 is at -3.863778 -0.053608 2.521651 ESP Fit Center 7326 is at -4.068422 3.294402 2.142500 ESP Fit Center 7327 is at -4.364296 2.984099 2.142500 ESP Fit Center 7328 is at -4.596097 2.623410 2.142500 ESP Fit Center 7329 is at -4.755448 2.225370 2.142500 ESP Fit Center 7330 is at -4.836590 1.804365 2.142500 ESP Fit Center 7331 is at -4.836590 1.375612 2.142500 ESP Fit Center 7332 is at -4.755448 0.954608 2.142500 ESP Fit Center 7333 is at -4.596097 0.556568 2.142500 ESP Fit Center 7334 is at -2.297648 4.471571 1.417989 ESP Fit Center 7335 is at -2.723801 4.496391 1.417989 ESP Fit Center 7336 is at -3.144191 4.422265 1.417989 ESP Fit Center 7337 is at -3.536155 4.253189 1.417989 ESP Fit Center 7338 is at -3.878562 3.998276 1.417989 ESP Fit Center 7339 is at -1.895041 4.610076 1.075298 ESP Fit Center 7340 is at -2.302165 4.715488 1.075298 ESP Fit Center 7341 is at -2.722174 4.736788 1.075298 ESP Fit Center 7342 is at -3.137873 4.673106 1.075298 ESP Fit Center 7343 is at -3.532244 4.527047 1.075298 ESP Fit Center 7344 is at -3.889140 4.304592 1.075298 ESP Fit Center 7345 is at -4.193951 4.014847 1.075298 ESP Fit Center 7346 is at -2.085204 4.852685 0.696147 ESP Fit Center 7347 is at -2.509592 4.913703 0.696147 ESP Fit Center 7348 is at -2.937859 4.893302 0.696147 ESP Fit Center 7349 is at -3.354526 4.792220 0.696147 ESP Fit Center 7350 is at -3.744533 4.614110 0.696147 ESP Fit Center 7351 is at -4.093785 4.365409 0.696147 ESP Fit Center 7352 is at -4.389658 4.055106 0.696147 ESP Fit Center 7353 is at -4.621459 3.694416 0.696147 ESP Fit Center 7354 is at -2.299636 5.003143 0.292054 ESP Fit Center 7355 is at -2.722942 5.022154 0.292054 ESP Fit Center 7356 is at -3.142839 4.965275 0.292054 ESP Fit Center 7357 is at -3.545832 4.834335 0.292054 ESP Fit Center 7358 is at -3.918968 4.633541 0.292054 ESP Fit Center 7359 is at -4.250255 4.369349 0.292054 ESP Fit Center 7360 is at -4.529045 4.050248 0.292054 ESP Fit Center 7361 is at -4.746376 3.686496 0.292054 ESP Fit Center 7362 is at -2.200146 5.024534 -0.124702 ESP Fit Center 7363 is at -2.616902 5.060995 -0.124702 ESP Fit Center 7364 is at -3.033657 5.024534 -0.124702 ESP Fit Center 7365 is at -3.437750 4.916257 -0.124702 ESP Fit Center 7366 is at -3.816902 4.739456 -0.124702 ESP Fit Center 7367 is at -4.159592 4.499502 -0.124702 ESP Fit Center 7368 is at -4.455408 4.203685 -0.124702 ESP Fit Center 7369 is at -4.695363 3.860995 -0.124702 ESP Fit Center 7370 is at -4.872164 3.481844 -0.124702 ESP Fit Center 7371 is at -2.299636 5.003143 -0.541457 ESP Fit Center 7372 is at -2.722942 5.022154 -0.541457 ESP Fit Center 7373 is at -3.142839 4.965275 -0.541457 ESP Fit Center 7374 is at -3.545832 4.834335 -0.541457 ESP Fit Center 7375 is at -3.918968 4.633541 -0.541457 ESP Fit Center 7376 is at -4.250255 4.369349 -0.541457 ESP Fit Center 7377 is at -4.529045 4.050248 -0.541457 ESP Fit Center 7378 is at -4.746376 3.686496 -0.541457 ESP Fit Center 7379 is at -4.895265 3.289784 -0.541457 ESP Fit Center 7380 is at -2.085204 4.852685 -0.945550 ESP Fit Center 7381 is at -2.509592 4.913703 -0.945550 ESP Fit Center 7382 is at -2.937859 4.893302 -0.945550 ESP Fit Center 7383 is at -3.354526 4.792220 -0.945550 ESP Fit Center 7384 is at -3.744533 4.614110 -0.945550 ESP Fit Center 7385 is at -4.093785 4.365409 -0.945550 ESP Fit Center 7386 is at -4.389658 4.055106 -0.945550 ESP Fit Center 7387 is at -4.621459 3.694416 -0.945550 ESP Fit Center 7388 is at -4.780810 3.296376 -0.945550 ESP Fit Center 7389 is at -4.861952 2.875372 -0.945550 ESP Fit Center 7390 is at -2.302165 4.715488 -1.324702 ESP Fit Center 7391 is at -2.722174 4.736788 -1.324702 ESP Fit Center 7392 is at -3.137873 4.673106 -1.324702 ESP Fit Center 7393 is at -3.532244 4.527047 -1.324702 ESP Fit Center 7394 is at -3.889140 4.304592 -1.324702 ESP Fit Center 7395 is at -4.193951 4.014847 -1.324702 ESP Fit Center 7396 is at -4.434197 3.669676 -1.324702 ESP Fit Center 7397 is at -4.600043 3.283210 -1.324702 ESP Fit Center 7398 is at -4.684699 2.871270 -1.324702 ESP Fit Center 7399 is at -2.297648 4.471571 -1.667392 ESP Fit Center 7400 is at -2.723801 4.496391 -1.667392 ESP Fit Center 7401 is at -3.144191 4.422265 -1.667392 ESP Fit Center 7402 is at -3.536155 4.253189 -1.667392 ESP Fit Center 7403 is at -3.878562 3.998276 -1.667392 ESP Fit Center 7404 is at -4.152952 3.671271 -1.667392 ESP Fit Center 7405 is at -4.344533 3.289802 -1.667392 ESP Fit Center 7406 is at -4.442977 2.874433 -1.667392 ESP Fit Center 7407 is at -1.907164 4.030727 -1.963208 ESP Fit Center 7408 is at -2.303032 4.171419 -1.963208 ESP Fit Center 7409 is at -2.722179 4.200089 -1.963208 ESP Fit Center 7410 is at -3.133517 4.114612 -1.963208 ESP Fit Center 7411 is at -3.506541 3.921327 -1.963208 ESP Fit Center 7412 is at -3.813584 3.634568 -1.963208 ESP Fit Center 7413 is at -4.031875 3.275605 -1.963208 ESP Fit Center 7414 is at -4.145223 2.871058 -1.963208 ESP Fit Center 7415 is at -2.016902 3.700226 -2.203163 ESP Fit Center 7416 is at -2.408524 3.842765 -2.203163 ESP Fit Center 7417 is at -2.825280 3.842765 -2.203163 ESP Fit Center 7418 is at -3.216902 3.700226 -2.203163 ESP Fit Center 7419 is at -3.536155 3.432340 -2.203163 ESP Fit Center 7420 is at -3.744533 3.071419 -2.203163 ESP Fit Center 7421 is at -1.906026 3.071419 -2.379964 ESP Fit Center 7422 is at -2.206478 3.371871 -2.379964 ESP Fit Center 7423 is at -2.616902 3.481844 -2.379964 ESP Fit Center 7424 is at -3.027326 3.371871 -2.379964 ESP Fit Center 7425 is at -3.327777 3.071419 -2.379964 ESP Fit Center 7426 is at -2.408524 3.021916 -2.488240 ESP Fit Center 7427 is at -2.825280 3.021916 -2.488240 Entering OneElI... OneElI was handed 2147338125 working-precision words. Calculate electrostatic properties NBasis = 246 MinDer = 0 MaxDer = 0 NGrid = 7427 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 14.61 Shift= 7.894957 4.712226 3.338044 Box 1 Number 0 centers from 1 to 89: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.22D+01 NSMCal= 4005 NSMKep= 2349 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 17446023 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs PRISM was handed 178762020 working-precision words and 2349 shell-pairs IPart= 6 NShTot= 1418557 NBatch= 1310 AvBLen= 1082.9 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 1388849 NBatch= 1285 AvBLen= 1080.8 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1463119 NBatch= 1361 AvBLen= 1075.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1663648 NBatch= 1764 AvBLen= 943.1 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 1344287 NBatch= 1231 AvBLen= 1092.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 1373995 NBatch= 1262 AvBLen= 1088.7 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 11 NShTot= 1329433 NBatch= 1221 AvBLen= 1088.8 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 9 NShTot= 1366568 NBatch= 1257 AvBLen= 1087.2 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1470546 NBatch= 1382 AvBLen= 1064.1 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1507681 NBatch= 1418 AvBLen= 1063.2 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 1529962 NBatch= 1467 AvBLen= 1042.9 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1589378 NBatch= 1566 AvBLen= 1014.9 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 7397 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00181 RRMS= 0.06456: ESP charges: 1 1 C -0.131537 2 H 0.089231 3 H 0.099499 4 H 0.098700 5 O -0.075219 6 P 0.715746 7 N -0.331680 8 O -0.673088 9 O -0.355797 10 C -0.041067 11 H 0.051390 12 H 0.083418 13 H 0.095454 14 C 0.378486 15 N -0.059292 16 N -0.101403 17 C -0.379891 18 C -0.074622 19 C -0.225338 20 C -0.151663 21 H 0.147680 22 H 0.134038 23 H 0.154731 24 H 0.069767 25 H 0.100150 26 H 0.071832 27 H 0.069053 28 H 0.061087 29 H 0.046600 30 H 0.133734 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.155893 5 O -0.075219 6 P 0.715746 7 N -0.331680 8 O -0.673088 9 O -0.355797 10 C 0.189195 14 C 0.378486 15 N -0.059292 16 N -0.101403 17 C 0.056557 18 C 0.095294 19 C -0.023365 20 C 0.028670 Charge= 0.00000 Dipole= -4.0232 6.3549 3.1740 Tot= 8.1636 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.651598 2 Atom -1.086934 3 Atom -1.097742 4 Atom -1.096645 5 Atom -22.280871 6 Atom -54.018828 7 Atom -18.419343 8 Atom -22.414550 9 Atom -22.291964 10 Atom -14.665905 11 Atom -1.105177 12 Atom -1.107101 13 Atom -1.104263 14 Atom -14.568339 15 Atom -18.299723 16 Atom -18.303581 17 Atom -14.684069 18 Atom -14.669702 19 Atom -14.716640 20 Atom -14.677632 21 Atom -1.089951 22 Atom -1.104824 23 Atom -1.120526 24 Atom -1.108512 25 Atom -1.083644 26 Atom -1.119077 27 Atom -1.086446 28 Atom -1.128153 29 Atom -1.114087 30 Atom -1.085279 31 Fit 0.020822 32 Fit 0.020190 33 Fit 0.021495 34 Fit 0.020405 35 Fit 0.021147 36 Fit 0.022342 37 Fit 0.021605 38 Fit 0.023527 39 Fit 0.021999 40 Fit 0.023070 41 Fit 0.024077 42 Fit 0.004159 43 Fit 0.006743 44 Fit 0.019638 45 Fit 0.021535 46 Fit 0.022945 47 Fit 0.024345 48 Fit 0.017170 49 Fit 0.021372 50 Fit 0.022511 51 Fit 0.023921 52 Fit 0.021633 53 Fit 0.022704 54 Fit 0.019534 55 Fit 0.018023 56 Fit 0.016290 57 Fit 0.014045 58 Fit 0.009381 59 Fit 0.002831 60 Fit 0.014524 61 Fit 0.013206 62 Fit 0.010900 63 Fit 0.021331 64 Fit 0.021446 65 Fit 0.022128 66 Fit 0.022863 67 Fit 0.022116 68 Fit 0.021741 69 Fit 0.022276 70 Fit 0.022850 71 Fit 0.023170 72 Fit 0.023455 73 Fit 0.023092 74 Fit 0.022378 75 Fit 0.022716 76 Fit 0.023308 77 Fit 0.023778 78 Fit 0.023959 79 Fit 0.023896 80 Fit 0.023855 81 Fit 0.022940 82 Fit 0.023092 83 Fit 0.023618 84 Fit 0.024145 85 Fit 0.024470 86 Fit 0.024495 87 Fit 0.024234 88 Fit 0.024151 89 Fit 0.024042 90 Fit 0.023129 91 Fit 0.023233 92 Fit 0.023724 93 Fit 0.024239 94 Fit 0.024573 95 Fit 0.024611 96 Fit 0.024292 97 Fit 0.023627 98 Fit 0.023492 99 Fit 0.022811 100 Fit 0.023011 101 Fit 0.023513 102 Fit 0.023975 103 Fit 0.024200 104 Fit 0.024078 105 Fit 0.023546 106 Fit 0.022671 107 Fit 0.022301 108 Fit 0.022039 109 Fit 0.022428 110 Fit 0.022922 111 Fit 0.023204 112 Fit 0.023109 113 Fit 0.022593 114 Fit 0.021881 115 Fit 0.022387 116 Fit 0.020780 117 Fit 0.020958 118 Fit 0.021438 119 Fit 0.021717 120 Fit 0.021556 121 Fit 0.020994 122 Fit 0.020611 123 Fit 0.021735 124 Fit 0.019472 125 Fit 0.019205 126 Fit 0.019644 127 Fit 0.019829 128 Fit 0.019432 129 Fit 0.018775 130 Fit 0.018484 131 Fit 0.017448 132 Fit 0.017772 133 Fit 0.017544 134 Fit 0.016530 135 Fit 0.016296 136 Fit 0.016150 137 Fit -0.009366 138 Fit -0.004443 139 Fit 0.001061 140 Fit 0.006322 141 Fit 0.011284 142 Fit 0.013686 143 Fit 0.017499 144 Fit -0.016848 145 Fit -0.007857 146 Fit -0.000765 147 Fit 0.004898 148 Fit 0.009590 149 Fit 0.012112 150 Fit 0.015245 151 Fit 0.017945 152 Fit 0.020328 153 Fit -0.033501 154 Fit -0.020910 155 Fit -0.010426 156 Fit -0.002425 157 Fit 0.003646 158 Fit 0.008349 159 Fit 0.010781 160 Fit 0.013601 161 Fit 0.015658 162 Fit 0.017053 163 Fit 0.017895 164 Fit -0.005092 165 Fit -0.014665 166 Fit -0.026842 167 Fit -0.035367 168 Fit -0.033497 169 Fit -0.024228 170 Fit -0.013723 171 Fit -0.004869 172 Fit 0.001921 173 Fit 0.006997 174 Fit 0.009363 175 Fit 0.012024 176 Fit 0.013564 177 Fit 0.014110 178 Fit 0.013779 179 Fit 0.012694 180 Fit 0.010827 181 Fit 0.007487 182 Fit 0.001856 183 Fit -0.005675 184 Fit -0.014279 185 Fit -0.021125 186 Fit -0.021530 187 Fit -0.015582 188 Fit -0.007492 189 Fit -0.000225 190 Fit 0.005369 191 Fit 0.007672 192 Fit 0.010237 193 Fit 0.011081 194 Fit 0.010420 195 Fit 0.008391 196 Fit 0.004709 197 Fit -0.000930 198 Fit -0.007323 199 Fit -0.010963 200 Fit -0.008792 201 Fit -0.002825 202 Fit 0.003232 203 Fit 0.005643 204 Fit 0.007714 205 Fit 0.005890 206 Fit 0.000991 207 Fit -0.002666 208 Fit 0.000438 209 Fit 0.003338 210 Fit 0.009252 211 Fit 0.010590 212 Fit 0.013803 213 Fit 0.013755 214 Fit 0.008824 215 Fit 0.000121 216 Fit 0.003655 217 Fit 0.012015 218 Fit 0.014840 219 Fit 0.016181 220 Fit 0.016726 221 Fit 0.016875 222 Fit 0.015778 223 Fit 0.010615 224 Fit -0.001480 225 Fit 0.006923 226 Fit 0.013177 227 Fit 0.015590 228 Fit 0.016951 229 Fit 0.017620 230 Fit 0.018009 231 Fit 0.018588 232 Fit 0.019486 233 Fit -0.006009 234 Fit 0.003344 235 Fit 0.009307 236 Fit 0.013989 237 Fit 0.016155 238 Fit 0.017536 239 Fit 0.018336 240 Fit 0.018798 241 Fit 0.019266 242 Fit -0.008388 243 Fit 0.000261 244 Fit 0.006391 245 Fit 0.010825 246 Fit 0.014526 247 Fit 0.016607 248 Fit 0.018106 249 Fit 0.019163 250 Fit 0.019968 251 Fit 0.020851 252 Fit -0.006261 253 Fit -0.001371 254 Fit 0.003718 255 Fit 0.008147 256 Fit 0.011739 257 Fit 0.015016 258 Fit 0.017252 259 Fit 0.019064 260 Fit 0.020602 261 Fit 0.022147 262 Fit 0.000204 263 Fit 0.001698 264 Fit 0.005231 265 Fit 0.008950 266 Fit 0.012259 267 Fit 0.015880 268 Fit 0.018570 269 Fit 0.021061 270 Fit 0.005190 271 Fit 0.003718 272 Fit 0.006126 273 Fit 0.009511 274 Fit 0.012859 275 Fit 0.017877 276 Fit 0.008091 277 Fit 0.010837 278 Fit 0.014307 279 Fit -0.005765 280 Fit 0.002558 281 Fit -0.006194 282 Fit -0.011566 283 Fit -0.002559 284 Fit -0.022583 285 Fit -0.029924 286 Fit -0.035945 287 Fit -0.039759 288 Fit -0.045452 289 Fit -0.052094 290 Fit -0.049287 291 Fit -0.051245 292 Fit -0.054850 293 Fit -0.058631 294 Fit -0.061233 295 Fit -0.061930 296 Fit -0.060585 297 Fit -0.011621 298 Fit -0.066427 299 Fit -0.070083 300 Fit -0.073747 301 Fit -0.075379 302 Fit -0.073881 303 Fit -0.069229 304 Fit -0.062106 305 Fit -0.053396 306 Fit -0.043820 307 Fit -0.033774 308 Fit -0.023244 309 Fit -0.002177 310 Fit -0.084138 311 Fit -0.071335 312 Fit -0.057234 313 Fit -0.042953 314 Fit -0.029044 315 Fit -0.015599 316 Fit 0.000396 317 Fit -0.069251 318 Fit -0.049737 319 Fit -0.031600 320 Fit -0.014983 321 Fit -0.001672 322 Fit -0.063685 323 Fit -0.040437 324 Fit -0.019916 325 Fit -0.054854 326 Fit -0.029325 327 Fit -0.042641 328 Fit -0.002331 329 Fit -0.007210 330 Fit -0.059423 331 Fit -0.008790 332 Fit -0.013197 333 Fit -0.022532 334 Fit -0.037701 335 Fit -0.058433 336 Fit -0.055230 337 Fit -0.011198 338 Fit -0.014239 339 Fit -0.017015 340 Fit -0.023162 341 Fit -0.035443 342 Fit -0.055007 343 Fit -0.038903 344 Fit -0.026826 345 Fit -0.025456 346 Fit -0.029758 347 Fit -0.041339 348 Fit -0.063300 349 Fit -0.048524 350 Fit -0.048548 351 Fit -0.020159 352 Fit -0.025173 353 Fit -0.032464 354 Fit -0.038219 355 Fit -0.042240 356 Fit -0.050600 357 Fit -0.048176 358 Fit -0.060644 359 Fit -0.063898 360 Fit -0.078485 361 Fit -0.069268 362 Fit -0.089406 363 Fit -0.089182 364 Fit -0.007034 365 Fit -0.015772 366 Fit -0.027114 367 Fit -0.042408 368 Fit -0.064567 369 Fit -0.021234 370 Fit -0.025625 371 Fit -0.035785 372 Fit -0.052492 373 Fit -0.076797 374 Fit -0.049333 375 Fit -0.073503 376 Fit -0.087355 377 Fit -0.088747 378 Fit -0.090865 379 Fit -0.092505 380 Fit -0.092805 381 Fit -0.090742 382 Fit -0.092786 383 Fit -0.091511 384 Fit -0.092541 385 Fit -0.094345 386 Fit -0.096179 387 Fit -0.097462 388 Fit -0.097494 389 Fit -0.095362 390 Fit -0.089845 391 Fit -0.092324 392 Fit -0.092229 393 Fit -0.093315 394 Fit -0.094981 395 Fit -0.096903 396 Fit -0.098739 397 Fit -0.100012 398 Fit -0.100091 399 Fit -0.098208 400 Fit -0.093443 401 Fit -0.084606 402 Fit -0.078039 403 Fit -0.090627 404 Fit -0.090719 405 Fit -0.091559 406 Fit -0.092928 407 Fit -0.094754 408 Fit -0.096905 409 Fit -0.099083 410 Fit -0.100815 411 Fit -0.101487 412 Fit -0.100389 413 Fit -0.096742 414 Fit -0.089663 415 Fit -0.084436 416 Fit -0.070694 417 Fit -0.087886 418 Fit -0.088245 419 Fit -0.089002 420 Fit -0.089992 421 Fit -0.091367 422 Fit -0.093248 423 Fit -0.095583 424 Fit -0.098104 425 Fit -0.100348 426 Fit -0.101708 427 Fit -0.101504 428 Fit -0.099035 429 Fit -0.093595 430 Fit -0.089217 431 Fit -0.078491 432 Fit -0.063822 433 Fit -0.085332 434 Fit -0.086103 435 Fit -0.086715 436 Fit -0.087429 437 Fit -0.088253 438 Fit -0.089415 439 Fit -0.091137 440 Fit -0.093458 441 Fit -0.096168 442 Fit -0.098833 443 Fit -0.100852 444 Fit -0.101548 445 Fit -0.100242 446 Fit -0.096314 447 Fit -0.092509 448 Fit -0.083861 449 Fit -0.072306 450 Fit -0.078877 451 Fit -0.083629 452 Fit -0.085592 453 Fit -0.086379 454 Fit -0.086892 455 Fit -0.087527 456 Fit -0.088633 457 Fit -0.090465 458 Fit -0.093018 459 Fit -0.095965 460 Fit -0.098703 461 Fit -0.100463 462 Fit -0.100450 463 Fit -0.097966 464 Fit -0.094436 465 Fit -0.087944 466 Fit -0.079567 467 Fit -0.071124 468 Fit -0.064951 469 Fit -0.072291 470 Fit -0.078560 471 Fit -0.083249 472 Fit -0.085780 473 Fit -0.086788 474 Fit -0.087186 475 Fit -0.087665 476 Fit -0.088712 477 Fit -0.090590 478 Fit -0.093211 479 Fit -0.096097 480 Fit -0.098476 481 Fit -0.099464 482 Fit -0.098279 483 Fit -0.095148 484 Fit -0.090100 485 Fit -0.083906 486 Fit -0.078816 487 Fit -0.076474 488 Fit -0.077124 489 Fit -0.080062 490 Fit -0.083720 491 Fit -0.086435 492 Fit -0.087709 493 Fit -0.088185 494 Fit -0.088802 495 Fit -0.090242 496 Fit -0.092634 497 Fit -0.095419 498 Fit -0.097497 499 Fit -0.097664 500 Fit -0.094850 501 Fit -0.091175 502 Fit -0.087174 503 Fit -0.085168 504 Fit -0.085695 505 Fit -0.087480 506 Fit -0.088874 507 Fit -0.089585 508 Fit -0.090545 509 Fit -0.092465 510 Fit -0.094849 511 Fit -0.096122 512 Fit -0.093808 513 Fit -0.091076 514 Fit -0.089848 515 Fit -0.090602 516 Fit -0.091839 517 Fit -0.093793 518 Fit -0.092308 519 Fit -0.018925 520 Fit -0.011944 521 Fit -0.026191 522 Fit -0.029446 523 Fit -0.029913 524 Fit -0.028082 525 Fit -0.024341 526 Fit -0.027881 527 Fit -0.021307 528 Fit -0.013580 529 Fit -0.029784 530 Fit -0.036346 531 Fit -0.039967 532 Fit -0.041026 533 Fit -0.039998 534 Fit -0.037306 535 Fit -0.033227 536 Fit -0.032991 537 Fit -0.026460 538 Fit -0.018924 539 Fit -0.010753 540 Fit -0.002447 541 Fit -0.029140 542 Fit -0.038125 543 Fit -0.044443 544 Fit -0.048081 545 Fit -0.049313 546 Fit -0.048584 547 Fit -0.046340 548 Fit -0.042909 549 Fit -0.038456 550 Fit -0.034128 551 Fit -0.026775 552 Fit -0.018080 553 Fit -0.039801 554 Fit -0.047639 555 Fit -0.052764 556 Fit -0.055071 557 Fit -0.054960 558 Fit -0.053004 559 Fit -0.049719 560 Fit -0.045438 561 Fit -0.040273 562 Fit -0.031022 563 Fit -0.022045 564 Fit -0.058208 565 Fit -0.059619 566 Fit -0.058199 567 Fit -0.054816 568 Fit -0.050167 569 Fit -0.044652 570 Fit -0.038349 571 Fit -0.023410 572 Fit -0.054972 573 Fit -0.048208 574 Fit -0.040715 575 Fit -0.032582 576 Fit 0.024347 577 Fit 0.022861 578 Fit 0.024394 579 Fit 0.025191 580 Fit 0.025214 581 Fit 0.024358 582 Fit 0.022572 583 Fit 0.016221 584 Fit 0.022266 585 Fit 0.025605 586 Fit 0.026130 587 Fit 0.026171 588 Fit 0.025967 589 Fit 0.026876 590 Fit 0.026811 591 Fit 0.004165 592 Fit 0.015235 593 Fit 0.026929 594 Fit 0.000362 595 Fit -0.003456 596 Fit -0.005807 597 Fit 0.005747 598 Fit 0.009830 599 Fit 0.013523 600 Fit 0.026744 601 Fit -0.008033 602 Fit -0.013221 603 Fit -0.017520 604 Fit -0.000054 605 Fit 0.006944 606 Fit 0.012461 607 Fit -0.018262 608 Fit 0.004988 609 Fit 0.012725 610 Fit 0.024588 611 Fit 0.020907 612 Fit 0.022170 613 Fit 0.023492 614 Fit 0.025222 615 Fit 0.018768 616 Fit 0.020378 617 Fit 0.021825 618 Fit 0.022814 619 Fit 0.023533 620 Fit 0.024473 621 Fit 0.026359 622 Fit 0.017173 623 Fit 0.019308 624 Fit 0.021237 625 Fit 0.022571 626 Fit 0.023206 627 Fit 0.023358 628 Fit 0.023471 629 Fit 0.024044 630 Fit 0.025680 631 Fit 0.016258 632 Fit 0.018911 633 Fit 0.021324 634 Fit 0.023204 635 Fit 0.024228 636 Fit 0.024181 637 Fit 0.023394 638 Fit 0.022571 639 Fit 0.022273 640 Fit 0.023205 641 Fit 0.026151 642 Fit 0.016361 643 Fit 0.019604 644 Fit 0.022665 645 Fit 0.019548 646 Fit 0.018449 647 Fit 0.021272 648 Fit 0.012809 649 Fit 0.017606 650 Fit 0.021560 651 Fit 0.014835 652 Fit 0.019751 653 Fit 0.020070 654 Fit 0.017076 655 Fit 0.022839 656 Fit 0.020609 657 Fit 0.018034 658 Fit 0.015045 659 Fit 0.012618 660 Fit 0.026053 661 Fit 0.024032 662 Fit 0.022456 663 Fit 0.020573 664 Fit 0.018049 665 Fit 0.014838 666 Fit 0.011363 667 Fit 0.008561 668 Fit 0.025788 669 Fit 0.024754 670 Fit 0.023521 671 Fit 0.021845 672 Fit 0.019547 673 Fit 0.016393 674 Fit 0.012471 675 Fit 0.008329 676 Fit 0.004767 677 Fit 0.002862 678 Fit 0.026774 679 Fit 0.026576 680 Fit 0.025634 681 Fit 0.024081 682 Fit 0.022186 683 Fit 0.019580 684 Fit 0.015822 685 Fit 0.011076 686 Fit 0.006053 687 Fit 0.001501 688 Fit -0.001908 689 Fit 0.027742 690 Fit 0.029651 691 Fit 0.029566 692 Fit 0.027405 693 Fit 0.025023 694 Fit 0.022542 695 Fit 0.018787 696 Fit 0.013246 697 Fit 0.006784 698 Fit 0.000621 699 Fit -0.004622 700 Fit -0.008780 701 Fit 0.027336 702 Fit 0.021768 703 Fit 0.013908 704 Fit 0.004805 705 Fit -0.003243 706 Fit -0.009464 707 Fit -0.014636 708 Fit -0.003955 709 Fit -0.012916 710 Fit -0.017336 711 Fit 0.017916 712 Fit 0.016995 713 Fit 0.018451 714 Fit 0.019330 715 Fit 0.018583 716 Fit 0.016735 717 Fit 0.016046 718 Fit 0.015565 719 Fit 0.017006 720 Fit 0.018363 721 Fit 0.019604 722 Fit 0.020576 723 Fit 0.020686 724 Fit 0.019384 725 Fit 0.017099 726 Fit 0.014930 727 Fit 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7290 Fit 0.014713 7291 Fit 0.014721 7292 Fit 0.015404 7293 Fit 0.016959 7294 Fit 0.018983 7295 Fit 0.015557 7296 Fit 0.015176 7297 Fit 0.015061 7298 Fit 0.015066 7299 Fit 0.015121 7300 Fit 0.015203 7301 Fit 0.015307 7302 Fit 0.015432 7303 Fit 0.015573 7304 Fit 0.015712 7305 Fit 0.015812 7306 Fit 0.015819 7307 Fit 0.015661 7308 Fit 0.015278 7309 Fit 0.014673 7310 Fit 0.013999 7311 Fit 0.013674 7312 Fit 0.015358 7313 Fit 0.015504 7314 Fit 0.015628 7315 Fit 0.015743 7316 Fit 0.015866 7317 Fit 0.016011 7318 Fit 0.016180 7319 Fit 0.016359 7320 Fit 0.016513 7321 Fit 0.016578 7322 Fit 0.016466 7323 Fit 0.016068 7324 Fit 0.015291 7325 Fit 0.014105 7326 Fit 0.016726 7327 Fit 0.016873 7328 Fit 0.017074 7329 Fit 0.017320 7330 Fit 0.017574 7331 Fit 0.017760 7332 Fit 0.017752 7333 Fit 0.017379 7334 Fit 0.017287 7335 Fit 0.017517 7336 Fit 0.017717 7337 Fit 0.017933 7338 Fit 0.018211 7339 Fit 0.017488 7340 Fit 0.017722 7341 Fit 0.017892 7342 Fit 0.018050 7343 Fit 0.018225 7344 Fit 0.018446 7345 Fit 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7401 Fit 0.018218 7402 Fit 0.018464 7403 Fit 0.018765 7404 Fit 0.019177 7405 Fit 0.019785 7406 Fit 0.020701 7407 Fit 0.016501 7408 Fit 0.017053 7409 Fit 0.017451 7410 Fit 0.017791 7411 Fit 0.018126 7412 Fit 0.018518 7413 Fit 0.019041 7414 Fit 0.019783 7415 Fit 0.015560 7416 Fit 0.016403 7417 Fit 0.016985 7418 Fit 0.017454 7419 Fit 0.017916 7420 Fit 0.018463 7421 Fit 0.013624 7422 Fit 0.015074 7423 Fit 0.016098 7424 Fit 0.016820 7425 Fit 0.017430 7426 Fit 0.015009 7427 Fit 0.016152 ----------------------------------------------------------------- Leave Link 602 at Tue Aug 27 13:21:49 2024, MaxMem= 2147483648 cpu: 1.7 elap: 0.2 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 -0.001764077 0.022623819 0.026623556 2 1 0.011981127 -0.001003146 0.000121741 3 1 -0.008244907 -0.010156121 -0.000406746 4 1 -0.007281115 0.001386216 -0.009071398 5 8 0.152551089 0.073917288 0.069683475 6 15 0.114508743 0.219430153 0.164033873 7 7 -0.013484651 -0.237469986 -0.232027742 8 8 -0.093106729 -0.028700985 0.106921849 9 8 0.007361054 0.039578974 -0.003298326 10 6 -0.005713054 -0.013946978 0.006035140 11 1 0.003387882 -0.000847733 0.002042354 12 1 0.002221232 -0.000582807 0.002466648 13 1 -0.000003700 0.003229556 -0.004306864 14 6 -0.080891986 0.037972107 -0.052159223 15 7 -0.011532312 -0.034366273 0.043274411 16 7 0.056860567 0.023406089 0.023791953 17 6 0.028082881 0.010283236 -0.017122595 18 6 -0.035375705 -0.009610993 -0.029212436 19 6 -0.052004663 -0.018599906 -0.022792617 20 6 0.003562426 -0.023503364 -0.032781086 21 1 -0.002383245 0.010939591 0.026819093 22 1 -0.004190018 0.002388040 -0.013603379 23 1 0.004875538 -0.010108178 -0.003807767 24 1 -0.006797557 -0.007834282 -0.009112778 25 1 0.006409132 0.013040165 0.023004271 26 1 0.008971277 -0.013968730 -0.003998319 27 1 -0.065400729 -0.047614102 -0.042880305 28 1 -0.013239295 0.005858953 -0.010283724 29 1 -0.011331092 -0.007973331 -0.011371528 30 1 0.011971888 0.002232728 0.003418468 ------------------------------------------------------------------- Cartesian Forces: Max 0.237469986 RMS 0.057266858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.778068767 RMS 0.104636727 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00807 0.00960 0.01254 0.01505 0.01647 Eigenvalues --- 0.01787 0.01791 0.01851 0.02468 0.02843 Eigenvalues --- 0.02853 0.03534 0.04467 0.04549 0.05957 Eigenvalues --- 0.06072 0.06222 0.07393 0.07652 0.07729 Eigenvalues --- 0.08181 0.08197 0.08283 0.08582 0.09933 Eigenvalues --- 0.10204 0.10242 0.10345 0.10570 0.10584 Eigenvalues --- 0.14908 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16423 0.20554 Eigenvalues --- 0.21070 0.21727 0.22390 0.22512 0.23342 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.26876 Eigenvalues --- 0.31131 0.31405 0.33129 0.33629 0.33662 Eigenvalues --- 0.33814 0.33818 0.33918 0.33963 0.33993 Eigenvalues --- 0.33996 0.34182 0.34936 0.35110 0.35159 Eigenvalues --- 0.35638 0.35711 0.35963 0.36116 0.40487 Eigenvalues --- 0.43055 0.43356 0.43718 0.43832 0.46829 Eigenvalues --- 0.46886 0.50628 0.79395 1.30207 RFO step: Lambda=-1.09314928D+00 EMin= 8.07027293D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.27791797 RMS(Int)= 0.01162363 Iteration 2 RMS(Cart)= 0.10416906 RMS(Int)= 0.00132577 Iteration 3 RMS(Cart)= 0.00326449 RMS(Int)= 0.00017849 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00017849 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07904 -0.01202 0.00000 -0.00300 -0.00300 2.07604 R2 2.07960 -0.01243 0.00000 -0.00310 -0.00310 2.07650 R3 2.07639 -0.01089 0.00000 -0.00271 -0.00271 2.07368 R4 2.63207 0.02209 0.00000 0.00504 0.00504 2.63712 R5 3.10494 -0.11254 0.00000 -0.02622 -0.02622 3.07871 R6 2.62220 0.45951 0.00000 0.06841 0.06841 2.69061 R7 3.21536 -0.12172 0.00000 -0.02993 -0.02993 3.18543 R8 3.10356 -0.01273 0.00000 -0.00296 -0.00296 3.10059 R9 2.38243 0.20486 0.00000 0.03871 0.03871 2.42115 R10 2.63145 0.01127 0.00000 0.00257 0.00257 2.63402 R11 2.05417 -0.00352 0.00000 -0.00087 -0.00087 2.05330 R12 2.04652 -0.00072 0.00000 -0.00018 -0.00018 2.04634 R13 2.05496 -0.00513 0.00000 -0.00127 -0.00127 2.05369 R14 2.56925 0.02889 0.00000 0.00651 0.00659 2.57584 R15 2.73399 0.13385 0.00000 0.03285 0.03287 2.76686 R16 2.67233 0.02680 0.00000 0.00626 0.00626 2.67859 R17 2.67449 -0.02790 0.00000 -0.00649 -0.00641 2.66808 R18 2.77201 -0.01611 0.00000 -0.00395 -0.00395 2.76806 R19 2.64352 0.03933 0.00000 0.00960 0.00959 2.65311 R20 2.12464 -0.02883 0.00000 -0.00732 -0.00732 2.11732 R21 2.07645 -0.01287 0.00000 -0.00321 -0.00321 2.07324 R22 2.07468 -0.00738 0.00000 -0.00184 -0.00184 2.07284 R23 2.92073 -0.04540 0.00000 -0.01317 -0.01332 2.90741 R24 2.07337 -0.00355 0.00000 -0.00088 -0.00088 2.07249 R25 2.11947 -0.02619 0.00000 -0.00664 -0.00664 2.11283 R26 2.07342 -0.00666 0.00000 -0.00166 -0.00166 2.07176 R27 2.08825 -0.06804 0.00000 -0.01703 -0.01703 2.07121 R28 2.07392 -0.01312 0.00000 -0.00327 -0.00327 2.07066 R29 2.05780 0.00238 0.00000 0.00059 0.00059 2.05838 R30 2.07024 -0.01194 0.00000 -0.00297 -0.00297 2.06727 A1 1.91823 -0.00183 0.00000 -0.00055 -0.00055 1.91769 A2 1.91970 -0.00227 0.00000 -0.00067 -0.00067 1.91903 A3 1.87993 -0.00188 0.00000 -0.00056 -0.00056 1.87937 A4 1.87299 0.00416 0.00000 0.00124 0.00124 1.87422 A5 1.93884 0.00061 0.00000 0.00019 0.00019 1.93903 A6 1.93455 0.00112 0.00000 0.00033 0.00033 1.93488 A7 2.06848 0.00402 0.00000 0.00107 0.00107 2.06955 A8 1.86749 0.21486 0.00000 0.06094 0.06107 1.92856 A9 2.22058 -0.07853 0.00000 -0.02234 -0.02310 2.19747 A10 1.73231 -0.02491 0.00000 -0.00724 -0.00767 1.72464 A11 1.58515 0.01701 0.00000 0.00613 0.00628 1.59144 A12 1.86749 -0.04007 0.00000 -0.00997 -0.00999 1.85749 A13 2.14305 -0.01888 0.00000 -0.00688 -0.00741 2.13564 A14 2.35386 0.77807 0.00000 0.20658 0.20658 2.56044 A15 2.06884 0.02721 0.00000 0.00722 0.00722 2.07606 A16 1.94604 0.00293 0.00000 0.00085 0.00085 1.94689 A17 1.94437 0.00038 0.00000 0.00011 0.00011 1.94448 A18 1.88068 -0.00380 0.00000 -0.00110 -0.00110 1.87958 A19 1.89120 0.00208 0.00000 0.00063 0.00063 1.89183 A20 1.89287 -0.00024 0.00000 -0.00008 -0.00008 1.89279 A21 1.90783 -0.00147 0.00000 -0.00045 -0.00045 1.90738 A22 2.12607 -0.30158 0.00000 -0.08190 -0.08209 2.04398 A23 2.21205 0.42927 0.00000 0.11677 0.11707 2.32912 A24 1.86396 -0.10036 0.00000 -0.02632 -0.02611 1.83785 A25 2.12734 -0.06639 0.00000 -0.01689 -0.01685 2.11050 A26 1.88321 0.09511 0.00000 0.02491 0.02488 1.90809 A27 2.21694 -0.02639 0.00000 -0.00738 -0.00740 2.20953 A28 2.25456 0.27656 0.00000 0.07331 0.07335 2.32792 A29 1.87336 -0.01610 0.00000 -0.00407 -0.00417 1.86919 A30 2.15519 -0.26053 0.00000 -0.06925 -0.06920 2.08599 A31 1.93838 -0.00755 0.00000 -0.00219 -0.00219 1.93619 A32 1.90081 0.00589 0.00000 0.00167 0.00167 1.90247 A33 1.88680 0.01501 0.00000 0.00432 0.00431 1.89111 A34 1.94531 -0.00473 0.00000 -0.00143 -0.00143 1.94388 A35 1.91534 -0.00356 0.00000 -0.00100 -0.00100 1.91434 A36 1.87520 -0.00427 0.00000 -0.00113 -0.00114 1.87407 A37 1.75367 -0.04232 0.00000 -0.01227 -0.01232 1.74135 A38 1.85205 0.02142 0.00000 0.00632 0.00631 1.85836 A39 2.03335 0.00805 0.00000 0.00207 0.00207 2.03542 A40 1.88393 0.03517 0.00000 0.00978 0.00983 1.89377 A41 2.00640 -0.00945 0.00000 -0.00246 -0.00249 2.00392 A42 1.92006 -0.00946 0.00000 -0.00250 -0.00252 1.91755 A43 1.92474 -0.03792 0.00000 -0.01109 -0.01109 1.91365 A44 1.91029 0.02176 0.00000 0.00627 0.00624 1.91653 A45 1.90560 0.02342 0.00000 0.00688 0.00685 1.91245 A46 1.93364 -0.01725 0.00000 -0.00532 -0.00532 1.92832 A47 1.91305 -0.00406 0.00000 -0.00133 -0.00132 1.91173 A48 1.87570 0.01617 0.00000 0.00523 0.00516 1.88087 A49 1.73157 0.03537 0.00000 0.00943 0.00944 1.74100 A50 1.85736 0.00449 0.00000 0.00172 0.00163 1.85899 A51 2.01206 -0.01744 0.00000 -0.00480 -0.00475 2.00731 A52 1.89674 0.01053 0.00000 0.00297 0.00284 1.89958 A53 2.01343 -0.02889 0.00000 -0.00786 -0.00776 2.00566 A54 1.93670 0.00148 0.00000 0.00012 0.00013 1.93683 D1 3.14131 0.00008 0.00000 0.00002 0.00002 3.14134 D2 1.03970 0.00314 0.00000 0.00094 0.00094 1.04064 D3 -1.04101 -0.00321 0.00000 -0.00096 -0.00096 -1.04197 D4 -3.03372 -0.05428 0.00000 -0.01554 -0.01521 -3.04893 D5 -1.20905 0.11423 0.00000 0.03399 0.03339 -1.17566 D6 1.31087 -0.06388 0.00000 -0.01970 -0.01942 1.29145 D7 -0.40680 -0.02937 0.00000 -0.00852 -0.00802 -0.41482 D8 -2.66834 -0.00979 0.00000 -0.00342 -0.00393 -2.67227 D9 1.43667 0.01314 0.00000 0.00390 0.00391 1.44058 D10 1.31169 0.13771 0.00000 0.04000 0.03995 1.35163 D11 -0.62691 -0.07414 0.00000 -0.02042 -0.02037 -0.64728 D12 -2.41418 -0.05810 0.00000 -0.01785 -0.01783 -2.43201 D13 2.98901 0.10164 0.00000 0.03292 0.03222 3.02123 D14 0.32634 0.06161 0.00000 0.01867 0.01937 0.34571 D15 -1.06691 -0.00153 0.00000 -0.00045 -0.00045 -1.06735 D16 1.04837 0.00345 0.00000 0.00104 0.00104 1.04941 D17 3.14100 -0.00056 0.00000 -0.00016 -0.00015 3.14084 D18 0.34167 -0.14760 0.00000 -0.04222 -0.04198 0.29970 D19 -2.47024 -0.15266 0.00000 -0.04353 -0.04316 -2.51340 D20 3.08726 0.03127 0.00000 0.00902 0.00899 3.09625 D21 0.27535 0.02621 0.00000 0.00771 0.00780 0.28315 D22 -0.17453 -0.03248 0.00000 -0.00657 -0.00598 -0.18051 D23 2.95393 -0.04049 0.00000 -0.00836 -0.00773 2.94620 D24 -2.89472 0.00325 0.00000 0.00034 0.00024 -2.89448 D25 0.23374 -0.00475 0.00000 -0.00144 -0.00151 0.23223 D26 3.06179 -0.01655 0.00000 -0.00453 -0.00448 3.05731 D27 0.91308 -0.00963 0.00000 -0.00242 -0.00237 0.91071 D28 -1.11925 -0.01591 0.00000 -0.00433 -0.00428 -1.12353 D29 -0.47594 0.01082 0.00000 0.00277 0.00272 -0.47322 D30 -2.62464 0.01773 0.00000 0.00487 0.00483 -2.61981 D31 1.62622 0.01145 0.00000 0.00297 0.00291 1.62913 D32 -0.62138 -0.04567 0.00000 -0.01295 -0.01299 -0.63437 D33 1.33869 -0.01700 0.00000 -0.00505 -0.00512 1.33357 D34 -2.80077 -0.00724 0.00000 -0.00201 -0.00205 -2.80282 D35 2.87170 -0.04325 0.00000 -0.01254 -0.01252 2.85917 D36 -1.45142 -0.01457 0.00000 -0.00465 -0.00465 -1.45607 D37 0.69230 -0.00482 0.00000 -0.00160 -0.00158 0.69072 D38 2.92166 0.01057 0.00000 0.00392 0.00395 2.92561 D39 0.79015 0.04239 0.00000 0.01363 0.01369 0.80383 D40 -1.25860 -0.00316 0.00000 -0.00026 -0.00026 -1.25886 D41 -0.20491 0.01722 0.00000 0.00530 0.00527 -0.19964 D42 -2.33642 0.04904 0.00000 0.01501 0.01500 -2.32141 D43 1.89802 0.00349 0.00000 0.00112 0.00106 1.89908 D44 -0.58375 -0.02891 0.00000 -0.00842 -0.00833 -0.59209 D45 1.38329 -0.00244 0.00000 -0.00103 -0.00105 1.38224 D46 -2.74469 -0.00873 0.00000 -0.00277 -0.00281 -2.74751 D47 2.54563 -0.03149 0.00000 -0.00879 -0.00856 2.53707 D48 -1.77051 -0.00503 0.00000 -0.00141 -0.00128 -1.77179 D49 0.38470 -0.01132 0.00000 -0.00314 -0.00304 0.38166 D50 0.72636 0.02607 0.00000 0.00753 0.00738 0.73374 D51 -1.20957 0.00296 0.00000 0.00075 0.00066 -1.20891 D52 2.88633 0.01401 0.00000 0.00405 0.00398 2.89032 D53 -1.20904 0.00887 0.00000 0.00256 0.00250 -1.20653 D54 3.13822 -0.01424 0.00000 -0.00422 -0.00421 3.13401 D55 0.95094 -0.00318 0.00000 -0.00092 -0.00089 0.95004 D56 2.92404 0.00071 0.00000 0.00000 -0.00006 2.92398 D57 0.98810 -0.02240 0.00000 -0.00678 -0.00677 0.98133 D58 -1.19918 -0.01134 0.00000 -0.00348 -0.00345 -1.20263 Item Value Threshold Converged? Maximum Force 0.778069 0.000450 NO RMS Force 0.104637 0.000300 NO Maximum Displacement 1.191160 0.001800 NO RMS Displacement 0.376569 0.001200 NO Predicted change in Energy=-3.753229D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836732 0.803793 -0.126695 2 1 0 0.783629 1.039639 0.078882 3 1 0 2.375260 1.717832 -0.412987 4 1 0 2.316110 0.410803 0.778797 5 8 0 1.866920 -0.139779 -1.154405 6 15 0 3.313388 -0.680436 -1.673694 7 7 0 3.150649 -1.537398 -2.799026 8 8 0 4.473737 0.229507 -2.490420 9 8 0 3.690546 -1.648647 -0.403881 10 6 0 3.080823 -2.898066 -0.303659 11 1 0 2.001329 -2.809556 -0.217212 12 1 0 3.305145 -3.517479 -1.163094 13 1 0 3.459443 -3.379261 0.594206 14 6 0 2.369263 -2.322113 -3.443364 15 7 0 2.809941 -2.787272 -4.646448 16 7 0 0.915770 -2.496413 -3.470610 17 6 0 4.182536 -2.722097 -4.994140 18 6 0 1.719419 -2.883592 -5.538028 19 6 0 -0.175254 -1.979153 -2.641314 20 6 0 0.620670 -3.332578 -4.559125 21 1 0 4.371092 -3.226841 -5.976512 22 1 0 4.776457 -3.175768 -4.190961 23 1 0 4.472477 -1.666237 -5.059606 24 1 0 1.495766 -1.861708 -5.867436 25 1 0 1.856132 -3.547970 -6.426831 26 1 0 -1.135916 -2.175411 -3.131767 27 1 0 -0.040335 -0.903697 -2.478546 28 1 0 -0.156714 -2.470427 -1.662049 29 1 0 0.833418 -4.350278 -4.234334 30 1 0 -0.400435 -3.249397 -4.942741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098594 0.000000 3 H 1.098837 1.798658 0.000000 4 H 1.097343 1.798280 1.769795 0.000000 5 O 1.395503 2.021273 2.063693 2.059656 0.000000 6 P 2.603201 3.525601 2.867256 2.863578 1.629185 7 N 3.787995 4.530592 4.109858 4.158457 2.511191 8 O 3.587589 4.568864 3.306727 3.921225 2.952423 9 O 3.086733 3.988747 3.614311 2.743928 2.483059 10 C 3.909327 4.574817 4.670791 3.564423 3.131370 11 H 3.618229 4.048057 4.547021 3.385533 2.832685 12 H 4.680145 5.354239 5.369900 4.492275 3.671161 13 H 4.544319 5.191552 5.307565 3.963063 4.010987 14 C 4.588591 5.120725 5.050186 5.029742 3.202227 15 N 5.854148 6.409362 6.197346 6.317028 4.482507 16 N 4.787619 5.011987 5.407313 5.335759 3.438490 17 C 6.451877 7.172084 6.630700 6.828281 5.174361 18 C 6.549282 6.914993 6.918763 7.149221 5.173627 19 C 4.256311 4.175168 5.013807 4.859624 3.124847 20 C 6.183430 6.376045 6.765774 6.736530 4.831068 21 H 7.542503 8.230464 7.706228 7.942897 6.249284 22 H 6.402902 7.207211 6.632207 6.604189 5.186840 23 H 6.114067 6.879929 6.118931 6.561324 4.936557 24 H 6.338554 6.654597 6.583133 7.071753 5.031447 25 H 7.657018 8.032479 8.010274 8.234351 6.278085 26 H 5.171339 4.932491 5.905714 5.822156 4.131680 27 H 3.459784 3.316008 4.119957 4.229779 2.444287 28 H 4.129365 4.029349 5.050996 4.513765 3.128053 29 H 6.666617 6.903443 7.334980 7.070909 5.318119 30 H 6.680387 6.709288 7.273000 7.315237 5.400196 6 7 8 9 10 6 P 0.000000 7 N 1.423812 0.000000 8 O 1.685659 2.228845 0.000000 9 O 1.640763 2.457760 2.914531 0.000000 10 C 2.617052 2.843089 4.062492 1.393863 0.000000 11 H 2.894130 3.099208 4.529479 2.058156 1.086560 12 H 2.882636 2.573104 4.143344 2.053648 1.082877 13 H 3.528223 3.873221 4.854577 2.011122 1.086767 14 C 2.591950 1.281215 3.442045 3.381981 3.270442 15 N 3.678244 2.256376 4.064188 4.480100 4.352639 16 N 3.503605 2.522978 4.588086 4.221719 3.857248 17 C 3.993640 2.699412 3.881414 4.739707 4.821344 18 C 4.725220 3.370873 5.154179 5.636478 5.408535 19 C 3.846242 3.358817 5.149180 4.478811 4.112307 20 C 4.755029 3.566709 5.640400 5.433766 4.934587 21 H 5.110495 3.800015 4.910164 5.831643 5.827020 22 H 3.834565 2.695365 3.818295 4.225314 4.250108 23 H 3.712101 2.621841 3.192893 4.720964 5.106187 24 H 4.720871 3.501279 4.964446 5.891764 5.877250 25 H 5.739221 4.345013 6.051158 6.576353 6.278175 26 H 4.915001 4.346541 6.137031 5.568983 5.128481 27 H 3.456167 3.269046 4.654152 4.333434 4.295261 28 H 3.904588 3.619656 5.423736 4.130341 3.536912 29 H 5.116138 3.916882 6.104718 5.489477 4.754993 30 H 5.574829 4.487389 6.471028 6.316627 5.810652 11 12 13 14 15 11 H 0.000000 12 H 1.759484 0.000000 13 H 1.763252 1.769468 0.000000 14 C 3.283449 2.739417 4.313702 0.000000 15 N 4.502497 3.593352 5.313827 1.363078 0.000000 16 N 3.443995 3.475100 4.875697 1.464160 2.248350 17 C 5.252082 4.009908 5.673125 2.419268 1.417448 18 C 5.328793 4.696422 6.393564 2.263885 1.411889 19 C 3.362047 4.082249 5.063587 2.689883 3.685784 20 C 4.586064 4.332854 5.883675 2.307280 2.257850 21 H 6.241750 4.938594 6.635411 3.353013 2.097496 22 H 4.860672 3.383711 4.967269 2.661243 2.055623 23 H 5.555406 4.469068 5.993854 2.732384 2.047303 24 H 5.751439 5.305305 6.921836 2.617460 2.018548 25 H 6.255054 5.459624 7.203751 3.266053 2.158281 26 H 4.328866 5.039826 6.037338 3.522058 4.270645 27 H 3.593651 4.444604 5.274340 2.957860 4.046198 28 H 2.619106 3.650992 4.358125 3.094452 4.219960 29 H 4.458151 4.029330 5.581548 2.664190 2.553325 30 H 5.319076 5.299899 6.750801 3.283172 3.256971 16 17 18 19 20 16 N 0.000000 17 C 3.611626 0.000000 18 C 2.251661 2.527615 0.000000 19 C 1.464794 5.007803 3.577534 0.000000 20 C 1.403967 3.639892 1.538535 2.478559 0.000000 21 H 4.330396 1.120435 2.709512 5.774906 4.010715 22 H 3.985641 1.097113 3.353421 5.324729 4.175009 23 H 3.982997 1.096901 3.047978 5.248567 4.226534 24 H 2.546374 2.953243 1.096712 3.635102 2.154282 25 H 3.275560 2.854265 1.118060 4.573603 2.249685 26 H 2.104108 5.661557 3.800599 1.096327 2.542043 27 H 2.105961 5.240938 4.046869 1.096039 3.265762 28 H 2.102805 5.476793 4.325944 1.095743 3.121006 29 H 2.006707 3.800641 2.153087 3.029417 1.089250 30 H 2.113422 4.613493 2.232031 2.638332 1.093955 21 22 23 24 25 21 H 0.000000 22 H 1.831699 0.000000 23 H 1.812865 1.767946 0.000000 24 H 3.184805 3.911554 3.090567 0.000000 25 H 2.575061 3.696748 3.500784 1.812806 0.000000 26 H 6.286909 6.089233 5.952302 3.808943 4.657651 27 H 6.090440 5.594297 5.254409 3.842131 5.116416 28 H 6.299824 5.588298 5.798234 4.559222 5.283539 29 H 4.100297 4.114475 4.596510 3.049379 2.548859 30 H 4.882281 5.231712 5.124971 2.525138 2.717308 26 27 28 29 30 26 H 0.000000 27 H 1.801181 0.000000 28 H 1.790514 1.770552 0.000000 29 H 3.134323 3.965496 3.336293 0.000000 30 H 2.230248 3.421146 3.380701 1.798937 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.206457 1.164379 -0.985145 2 1 0 3.282482 2.226584 -1.255054 3 1 0 3.551368 0.540781 -1.821569 4 1 0 3.854769 0.948904 -0.126412 5 8 0 1.871081 0.899555 -0.678438 6 15 0 1.457796 -0.613775 -0.238814 7 7 0 0.046316 -0.720454 -0.085243 8 8 0 1.487620 -1.974903 -1.232740 9 8 0 2.090814 -0.617584 1.274915 10 6 0 1.403373 0.037394 2.295348 11 1 0 1.298850 1.098984 2.088670 12 1 0 0.415234 -0.381734 2.438649 13 1 0 1.979059 -0.079938 3.209614 14 6 0 -1.055320 -0.107678 0.143705 15 7 0 -2.204922 -0.829670 0.020734 16 7 0 -1.467030 1.293997 0.045883 17 6 0 -2.177872 -2.246845 0.014495 18 6 0 -3.220127 -0.004804 -0.510665 19 6 0 -0.735018 2.545270 -0.164106 20 6 0 -2.864398 1.323953 0.178501 21 1 0 -3.216332 -2.667003 -0.006546 22 1 0 -1.622379 -2.597431 0.893230 23 1 0 -1.627303 -2.577862 -0.874601 24 1 0 -3.012165 0.092691 -1.583057 25 1 0 -4.273925 -0.345511 -0.357413 26 1 0 -1.441698 3.351923 -0.391802 27 1 0 -0.016510 2.422387 -0.982610 28 1 0 -0.170959 2.796943 0.740964 29 1 0 -3.076281 1.235654 1.243289 30 1 0 -3.350385 2.207585 -0.245466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9358301 0.4792522 0.4039050 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1185.6940500778 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.74D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997735 0.037522 0.000413 -0.055836 Ang= 7.71 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1002.93274242 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 -0.000373579 0.019266789 0.019481915 2 1 0.012758719 -0.002327731 -0.001788403 3 1 -0.007935921 -0.007872166 0.000957431 4 1 -0.007121747 0.001880324 -0.006669968 5 8 0.026080547 0.003327991 -0.014944764 6 15 0.126819922 0.160335375 0.076400377 7 7 -0.095798016 -0.205051281 -0.163683683 8 8 -0.080012521 -0.019813968 0.118923433 9 8 0.012938012 0.033834312 -0.007628115 10 6 -0.005287656 -0.010313710 0.006189822 11 1 0.000981563 0.000705807 0.000838963 12 1 0.002249470 -0.000585374 0.001838371 13 1 -0.000348894 0.002834805 -0.003850335 14 6 -0.049215833 0.049360584 -0.042580238 15 7 -0.009456869 -0.036792566 0.037674758 16 7 0.047371563 0.028230177 0.028566945 17 6 0.027133031 0.013372311 -0.014252425 18 6 -0.029713741 -0.011592395 -0.029529454 19 6 0.021257811 0.007438488 0.017221805 20 6 0.011544707 -0.021237880 -0.032226461 21 1 -0.005965217 0.008296154 0.024370262 22 1 -0.003026666 0.002446966 -0.013080619 23 1 0.005336704 -0.009268737 -0.002357980 24 1 -0.005327409 -0.007480547 -0.009368807 25 1 0.003204571 0.011525518 0.022280395 26 1 0.012987321 0.001456084 0.003162268 27 1 -0.005104258 -0.011619263 -0.002380432 28 1 -0.006715797 0.004432724 -0.005813795 29 1 -0.008958713 -0.007755958 -0.012686642 30 1 0.009698894 0.002967165 0.004935376 ------------------------------------------------------------------- Cartesian Forces: Max 0.205051281 RMS 0.043682627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.268304227 RMS 0.029521406 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.24D-01 DEPred=-3.75D-01 R= 3.31D-01 Trust test= 3.31D-01 RLast= 3.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.00966 0.01230 0.01505 0.01658 Eigenvalues --- 0.01787 0.01791 0.01850 0.02378 0.02843 Eigenvalues --- 0.02853 0.03573 0.04499 0.04579 0.05968 Eigenvalues --- 0.06043 0.06223 0.07459 0.07595 0.07735 Eigenvalues --- 0.08152 0.08164 0.08263 0.08582 0.10198 Eigenvalues --- 0.10209 0.10340 0.10535 0.10575 0.10590 Eigenvalues --- 0.14424 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16316 0.20635 Eigenvalues --- 0.21272 0.22309 0.22458 0.22535 0.23550 Eigenvalues --- 0.24970 0.24999 0.25000 0.26855 0.31105 Eigenvalues --- 0.31386 0.33072 0.33622 0.33656 0.33804 Eigenvalues --- 0.33816 0.33916 0.33959 0.33987 0.33996 Eigenvalues --- 0.34176 0.34935 0.35103 0.35157 0.35178 Eigenvalues --- 0.35494 0.35638 0.36114 0.40429 0.42985 Eigenvalues --- 0.43297 0.43465 0.43826 0.46810 0.46883 Eigenvalues --- 0.50610 0.75414 1.08887 3.85365 RFO step: Lambda=-2.98679046D-01 EMin= 8.08911818D-03 Quartic linear search produced a step of 0.55131. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.19720710 RMS(Int)= 0.00458691 Iteration 2 RMS(Cart)= 0.01099801 RMS(Int)= 0.00132369 Iteration 3 RMS(Cart)= 0.00002613 RMS(Int)= 0.00132362 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00132362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07604 -0.01306 -0.00165 -0.01605 -0.01770 2.05834 R2 2.07650 -0.01069 -0.00171 -0.01313 -0.01484 2.06166 R3 2.07368 -0.00929 -0.00150 -0.01138 -0.01287 2.06081 R4 2.63712 0.01628 0.00278 0.01626 0.01904 2.65616 R5 3.07871 -0.01699 -0.01446 -0.01661 -0.03107 3.04764 R6 2.69061 0.26830 0.03772 0.11636 0.15408 2.84469 R7 3.18543 -0.12339 -0.01650 -0.14651 -0.16301 3.02242 R8 3.10059 -0.01522 -0.00163 -0.01598 -0.01762 3.08298 R9 2.42115 -0.01063 0.02134 -0.01346 0.00789 2.42903 R10 2.63402 0.00801 0.00142 0.00798 0.00940 2.64342 R11 2.05330 -0.00085 -0.00048 -0.00101 -0.00149 2.05181 R12 2.04634 -0.00066 -0.00010 -0.00078 -0.00088 2.04546 R13 2.05369 -0.00456 -0.00070 -0.00546 -0.00616 2.04753 R14 2.57584 0.00236 0.00363 -0.00009 0.00372 2.57957 R15 2.76686 -0.06121 0.01812 -0.07351 -0.05522 2.71164 R16 2.67859 0.02472 0.00345 0.02606 0.02951 2.70810 R17 2.66808 0.02368 -0.00353 0.02814 0.02472 2.69280 R18 2.76806 -0.00920 -0.00218 -0.01081 -0.01299 2.75507 R19 2.65311 0.04433 0.00529 0.04681 0.05215 2.70526 R20 2.11732 -0.02611 -0.00404 -0.03350 -0.03754 2.07978 R21 2.07324 -0.01223 -0.00177 -0.01498 -0.01675 2.05650 R22 2.07284 -0.00737 -0.00101 -0.00901 -0.01003 2.06281 R23 2.90741 -0.01977 -0.00734 -0.02661 -0.03442 2.87299 R24 2.07249 -0.00307 -0.00049 -0.00375 -0.00424 2.06825 R25 2.11283 -0.02417 -0.00366 -0.03086 -0.03452 2.07831 R26 2.07176 -0.01306 -0.00091 -0.01596 -0.01688 2.05488 R27 2.07121 -0.01238 -0.00939 -0.01528 -0.02467 2.04655 R28 2.07066 -0.00730 -0.00180 -0.00890 -0.01070 2.05995 R29 2.05838 0.00171 0.00032 0.00206 0.00238 2.06077 R30 2.06727 -0.01056 -0.00164 -0.01285 -0.01449 2.05279 A1 1.91769 -0.00170 -0.00030 -0.00336 -0.00366 1.91402 A2 1.91903 -0.00201 -0.00037 -0.00389 -0.00426 1.91476 A3 1.87937 -0.00016 -0.00031 -0.00075 -0.00106 1.87831 A4 1.87422 0.00357 0.00068 0.00700 0.00768 1.88190 A5 1.93903 -0.00030 0.00010 -0.00028 -0.00018 1.93884 A6 1.93488 0.00050 0.00018 0.00110 0.00128 1.93616 A7 2.06955 0.00790 0.00059 0.01131 0.01190 2.08144 A8 1.92856 -0.02473 0.03367 -0.02231 0.01201 1.94057 A9 2.19747 -0.04054 -0.01274 -0.07287 -0.09275 2.10473 A10 1.72464 0.01485 -0.00423 0.00878 -0.00056 1.72408 A11 1.59144 0.08613 0.00346 0.15270 0.15820 1.74964 A12 1.85749 0.00854 -0.00551 0.02428 0.01899 1.87648 A13 2.13564 -0.03207 -0.00409 -0.05809 -0.07049 2.06515 A14 2.56044 0.00914 0.11389 0.02252 0.13641 2.69685 A15 2.07606 0.01585 0.00398 0.02291 0.02689 2.10296 A16 1.94689 0.00011 0.00047 0.00054 0.00100 1.94790 A17 1.94448 0.00060 0.00006 0.00113 0.00118 1.94566 A18 1.87958 -0.00288 -0.00061 -0.00536 -0.00598 1.87360 A19 1.89183 0.00233 0.00035 0.00462 0.00496 1.89679 A20 1.89279 0.00077 -0.00004 0.00115 0.00110 1.89390 A21 1.90738 -0.00099 -0.00025 -0.00221 -0.00247 1.90491 A22 2.04398 0.01878 -0.04526 0.02731 -0.01933 2.02465 A23 2.32912 -0.02061 0.06454 -0.01719 0.04733 2.37645 A24 1.83785 0.00803 -0.01440 0.00737 -0.00735 1.83050 A25 2.11050 0.00123 -0.00929 0.00142 -0.00780 2.10270 A26 1.90809 0.00147 0.01372 0.00365 0.01746 1.92555 A27 2.20953 -0.00390 -0.00408 -0.00728 -0.01161 2.19792 A28 2.32792 -0.02424 0.04044 -0.03122 0.00915 2.33707 A29 1.86919 0.00327 -0.00230 0.00447 0.00229 1.87148 A30 2.08599 0.02102 -0.03815 0.02685 -0.01137 2.07462 A31 1.93619 -0.00792 -0.00121 -0.01448 -0.01565 1.92054 A32 1.90247 0.00550 0.00092 0.00938 0.01018 1.91265 A33 1.89111 0.01360 0.00238 0.02457 0.02687 1.91798 A34 1.94388 -0.00410 -0.00079 -0.00881 -0.00961 1.93427 A35 1.91434 -0.00230 -0.00055 -0.00374 -0.00421 1.91013 A36 1.87407 -0.00409 -0.00063 -0.00559 -0.00647 1.86760 A37 1.74135 -0.01250 -0.00679 -0.01875 -0.02541 1.71594 A38 1.85836 0.00296 0.00348 0.00944 0.01289 1.87126 A39 2.03542 0.00578 0.00114 0.00413 0.00522 2.04064 A40 1.89377 0.00417 0.00542 0.00598 0.01140 1.90517 A41 2.00392 0.00326 -0.00137 0.00521 0.00382 2.00774 A42 1.91755 -0.00382 -0.00139 -0.00575 -0.00719 1.91036 A43 1.91365 -0.00828 -0.00611 -0.01668 -0.02273 1.89091 A44 1.91653 0.00397 0.00344 0.00784 0.01110 1.92763 A45 1.91245 0.01025 0.00378 0.01915 0.02281 1.93526 A46 1.92832 -0.00102 -0.00293 -0.00404 -0.00698 1.92133 A47 1.91173 -0.00237 -0.00073 -0.00489 -0.00549 1.90624 A48 1.88087 -0.00228 0.00285 -0.00081 0.00169 1.88256 A49 1.74100 -0.00043 0.00520 0.00271 0.00804 1.74904 A50 1.85899 0.00234 0.00090 0.00958 0.01033 1.86931 A51 2.00731 0.00349 -0.00262 0.00169 -0.00086 2.00646 A52 1.89958 -0.00022 0.00157 -0.00456 -0.00325 1.89633 A53 2.00566 -0.00155 -0.00428 -0.00104 -0.00526 2.00040 A54 1.93683 -0.00312 0.00007 -0.00690 -0.00684 1.92999 D1 3.14134 -0.00009 0.00001 -0.00020 -0.00019 3.14115 D2 1.04064 0.00227 0.00052 0.00456 0.00508 1.04571 D3 -1.04197 -0.00235 -0.00053 -0.00478 -0.00531 -1.04728 D4 -3.04893 -0.02111 -0.00839 -0.04064 -0.04693 -3.09587 D5 -1.17566 0.05112 0.01841 0.10563 0.11824 -1.05742 D6 1.29145 -0.02974 -0.01071 -0.06473 -0.07174 1.21972 D7 -0.41482 -0.00222 -0.00442 0.00158 -0.00019 -0.41501 D8 -2.67227 0.00825 -0.00216 0.01410 0.01168 -2.66059 D9 1.44058 0.00856 0.00216 0.01390 0.01365 1.45423 D10 1.35163 0.02059 0.02202 0.05104 0.07063 1.42227 D11 -0.64728 0.03898 -0.01123 0.06440 0.05179 -0.59549 D12 -2.43201 -0.06179 -0.00983 -0.12020 -0.12624 -2.55825 D13 3.02123 0.01933 0.01776 0.05491 0.07251 3.09374 D14 0.34571 -0.00375 0.01068 -0.00296 0.00788 0.35358 D15 -1.06735 -0.00061 -0.00025 -0.00084 -0.00109 -1.06845 D16 1.04941 0.00288 0.00057 0.00625 0.00682 1.05623 D17 3.14084 0.00019 -0.00009 0.00080 0.00072 3.14156 D18 0.29970 -0.00937 -0.02314 -0.03167 -0.05357 0.24613 D19 -2.51340 -0.00512 -0.02379 -0.02383 -0.04606 -2.55946 D20 3.09625 -0.00068 0.00495 0.00311 0.00764 3.10389 D21 0.28315 0.00357 0.00430 0.01095 0.01515 0.29830 D22 -0.18051 0.01297 -0.00330 0.03462 0.03244 -0.14807 D23 2.94620 0.01726 -0.00426 0.04327 0.04041 2.98661 D24 -2.89448 -0.01133 0.00013 -0.02327 -0.02330 -2.91778 D25 0.23223 -0.00703 -0.00083 -0.01462 -0.01533 0.21690 D26 3.05731 -0.00085 -0.00247 -0.00257 -0.00494 3.05237 D27 0.91071 0.00579 -0.00131 0.01167 0.01054 0.92125 D28 -1.12353 0.00018 -0.00236 -0.00031 -0.00274 -1.12627 D29 -0.47322 -0.00456 0.00150 -0.00926 -0.00779 -0.48101 D30 -2.61981 0.00208 0.00266 0.00499 0.00768 -2.61213 D31 1.62913 -0.00354 0.00161 -0.00700 -0.00560 1.62353 D32 -0.63437 -0.00393 -0.00716 -0.00826 -0.01534 -0.64971 D33 1.33357 -0.00338 -0.00282 -0.00618 -0.00913 1.32444 D34 -2.80282 -0.00212 -0.00113 -0.00345 -0.00468 -2.80750 D35 2.85917 -0.00068 -0.00690 -0.00211 -0.00871 2.85046 D36 -1.45607 -0.00014 -0.00256 -0.00003 -0.00250 -1.45857 D37 0.69072 0.00112 -0.00087 0.00270 0.00195 0.69267 D38 2.92561 0.00115 0.00218 0.00402 0.00638 2.93199 D39 0.80383 0.00519 0.00755 0.01472 0.02253 0.82637 D40 -1.25886 -0.00054 -0.00014 -0.00044 -0.00064 -1.25949 D41 -0.19964 -0.00339 0.00291 -0.00525 -0.00243 -0.20207 D42 -2.32141 0.00066 0.00827 0.00545 0.01372 -2.30769 D43 1.89908 -0.00507 0.00058 -0.00971 -0.00945 1.88963 D44 -0.59209 -0.00236 -0.00459 -0.00028 -0.00478 -0.59687 D45 1.38224 -0.00204 -0.00058 -0.00118 -0.00176 1.38048 D46 -2.74751 -0.00198 -0.00155 -0.00171 -0.00334 -2.75085 D47 2.53707 0.00080 -0.00472 0.00638 0.00197 2.53904 D48 -1.77179 0.00111 -0.00071 0.00549 0.00499 -1.76680 D49 0.38166 0.00117 -0.00168 0.00496 0.00340 0.38506 D50 0.73374 -0.00782 0.00407 -0.00952 -0.00576 0.72798 D51 -1.20891 -0.01014 0.00037 -0.01981 -0.01961 -1.22852 D52 2.89032 -0.00466 0.00219 -0.00617 -0.00414 2.88618 D53 -1.20653 -0.00707 0.00138 -0.01380 -0.01252 -1.21905 D54 3.13401 -0.00939 -0.00232 -0.02410 -0.02637 3.10763 D55 0.95004 -0.00391 -0.00049 -0.01046 -0.01090 0.93915 D56 2.92398 -0.00759 -0.00003 -0.01458 -0.01471 2.90927 D57 0.98133 -0.00991 -0.00373 -0.02488 -0.02856 0.95277 D58 -1.20263 -0.00443 -0.00190 -0.01124 -0.01309 -1.21572 Item Value Threshold Converged? Maximum Force 0.268304 0.000450 NO RMS Force 0.029521 0.000300 NO Maximum Displacement 0.545166 0.001800 NO RMS Displacement 0.194564 0.001200 NO Predicted change in Energy=-4.992021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078752 0.910933 0.055618 2 1 0 1.072119 1.213132 0.341588 3 1 0 2.653677 1.787820 -0.245673 4 1 0 2.583424 0.458206 0.909786 5 8 0 1.962986 -0.006173 -1.003232 6 15 0 3.299208 -0.638017 -1.648384 7 7 0 2.969305 -1.543731 -2.804633 8 8 0 4.398204 0.303677 -2.329182 9 8 0 3.756091 -1.582912 -0.399371 10 6 0 3.171736 -2.839538 -0.209187 11 1 0 2.101896 -2.761648 -0.041023 12 1 0 3.342819 -3.488767 -1.058214 13 1 0 3.627286 -3.277868 0.670772 14 6 0 2.207925 -2.320400 -3.489695 15 7 0 2.732694 -2.796014 -4.656643 16 7 0 0.796221 -2.553436 -3.598506 17 6 0 4.136965 -2.685686 -4.920308 18 6 0 1.707621 -2.947743 -5.634771 19 6 0 -0.365194 -2.094265 -2.846307 20 6 0 0.595416 -3.426244 -4.715309 21 1 0 4.385911 -3.201629 -5.860035 22 1 0 4.698516 -3.105414 -4.087975 23 1 0 4.418861 -1.633951 -4.997537 24 1 0 1.462316 -1.947346 -6.004770 25 1 0 1.925273 -3.609798 -6.485567 26 1 0 -1.260094 -2.350775 -3.408256 27 1 0 -0.316954 -1.023369 -2.692315 28 1 0 -0.407337 -2.571319 -1.867064 29 1 0 0.831161 -4.436539 -4.379241 30 1 0 -0.398803 -3.391186 -5.151567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089226 0.000000 3 H 1.090984 1.782265 0.000000 4 H 1.090531 1.782360 1.762923 0.000000 5 O 1.405578 2.022100 2.066243 2.064032 0.000000 6 P 2.606221 3.513783 2.875586 2.873724 1.612743 7 N 3.872919 4.593291 4.212734 4.237165 2.573288 8 O 3.381699 4.361532 3.096298 3.715941 2.790060 9 O 3.039695 3.945959 3.549757 2.693548 2.462921 10 C 3.915453 4.597378 4.656411 3.531759 3.181123 11 H 3.673926 4.123799 4.587375 3.391662 2.921949 12 H 4.711247 5.405865 5.383076 4.475298 3.746388 13 H 4.508040 5.177482 5.239178 3.886518 4.034374 14 C 4.798692 5.334289 5.253555 5.217000 3.405604 15 N 6.031128 6.619144 6.361952 6.449601 4.660802 16 N 5.196091 5.457792 5.791211 5.708658 3.819075 17 C 6.475473 7.230603 6.638118 6.803495 5.220102 18 C 6.885322 7.309830 7.236225 7.429586 5.492650 19 C 4.839965 4.813254 5.563044 5.414581 3.630079 20 C 6.616128 6.879191 7.169418 7.119187 5.229403 21 H 7.565124 8.302497 7.708197 7.904039 6.298416 22 H 6.337474 7.170888 6.548923 6.492351 5.157913 23 H 6.122657 6.914682 6.115930 6.530116 4.963412 24 H 6.728898 7.100503 6.966923 7.406393 5.388341 25 H 7.952840 8.402296 8.282580 8.465994 6.560757 26 H 5.812492 5.674679 6.515175 6.427168 4.655056 27 H 4.126993 4.016967 4.765867 4.856170 3.014269 28 H 4.690781 4.624825 5.567837 5.082674 3.597862 29 H 7.058323 7.366347 7.690943 7.416385 5.683891 30 H 7.194532 7.316974 7.759351 7.775056 5.851926 6 7 8 9 10 6 P 0.000000 7 N 1.505346 0.000000 8 O 1.599395 2.383427 0.000000 9 O 1.631441 2.530978 2.774112 0.000000 10 C 2.633293 2.907995 3.984772 1.398839 0.000000 11 H 2.920098 3.142174 4.461493 2.062569 1.085772 12 H 2.911524 2.640578 4.136644 2.058433 1.082411 13 H 3.529154 3.939367 4.735135 2.008649 1.083507 14 C 2.722451 1.285389 3.609694 3.534234 3.458348 15 N 3.745331 2.248141 4.218896 4.543492 4.469286 16 N 3.706312 2.524288 4.769545 4.465110 4.148784 17 C 3.949718 2.672746 3.964653 4.669051 4.811444 18 C 4.874348 3.401879 5.360773 5.785188 5.620703 19 C 4.121107 3.379898 5.357939 4.820162 4.474338 20 C 4.948811 3.581884 5.836704 5.658185 5.223675 21 H 5.048864 3.753782 4.975364 5.730250 5.791150 22 H 3.741352 2.660073 3.847784 4.100241 4.176930 23 H 3.669105 2.630243 3.297719 4.645966 5.092844 24 H 4.905774 3.560169 5.215026 6.067513 6.107938 25 H 5.841020 4.348322 6.221431 6.670977 6.445146 26 H 5.178603 4.347816 6.342464 5.899585 5.487626 27 H 3.783506 3.329098 4.911785 4.707481 4.651382 28 H 4.186162 3.651943 5.618930 4.523848 3.953512 29 H 5.289386 3.926753 6.276638 5.704188 5.041632 30 H 5.790295 4.501704 6.680504 6.566304 6.122105 11 12 13 14 15 11 H 0.000000 12 H 1.761610 0.000000 13 H 1.760667 1.764878 0.000000 14 C 3.478402 2.926631 4.498980 0.000000 15 N 4.658651 3.714949 5.423452 1.365049 0.000000 16 N 3.795237 3.716596 5.173632 1.434940 2.220006 17 C 5.287220 4.023850 5.645408 2.429256 1.433063 18 C 5.610713 4.889934 6.599543 2.290243 1.424967 19 C 3.794937 4.346409 5.450748 2.661959 3.656047 20 C 4.955816 4.574547 6.182566 2.307641 2.229033 21 H 6.266674 4.922192 6.575163 3.337469 2.084659 22 H 4.820625 3.341305 4.880876 2.679036 2.069679 23 H 5.586328 4.485139 5.954728 2.762796 2.075996 24 H 6.052969 5.511868 7.142846 2.649661 2.037534 25 H 6.502514 5.610725 7.363437 3.273788 2.158503 26 H 4.775987 5.291931 6.433075 3.469108 4.207026 27 H 3.987706 4.705573 5.652446 2.948409 4.037476 28 H 3.109164 3.944569 4.818507 3.087958 4.206189 29 H 4.820805 4.270354 5.887569 2.676717 2.526678 30 H 5.724287 5.546602 7.079679 3.271609 3.225748 16 17 18 19 20 16 N 0.000000 17 C 3.595166 0.000000 18 C 2.265503 2.545750 0.000000 19 C 1.457919 4.992063 3.577782 0.000000 20 C 1.431561 3.623951 1.520320 2.487993 0.000000 21 H 4.291916 1.100572 2.699711 5.734267 3.965943 22 H 3.971419 1.088251 3.370890 5.310869 4.163162 23 H 3.990772 1.091594 3.079438 5.265631 4.232104 24 H 2.569268 2.979086 1.094471 3.652023 2.145080 25 H 3.275024 2.862795 1.099792 4.559309 2.221717 26 H 2.075018 5.614865 3.757802 1.087396 2.511561 27 H 2.097962 5.250205 4.057113 1.082986 3.270892 28 H 2.108735 5.475952 4.337091 1.090079 3.138297 29 H 2.038835 3.779759 2.135662 3.044241 1.090511 30 H 2.131175 4.596128 2.206161 2.645252 1.086287 21 22 23 24 25 21 H 0.000000 22 H 1.801993 0.000000 23 H 1.789582 1.752346 0.000000 24 H 3.184585 3.935508 3.139091 0.000000 25 H 2.571503 3.700503 3.512290 1.791435 0.000000 26 H 6.213899 6.044546 5.940554 3.783670 4.604514 27 H 6.074225 5.606936 5.302340 3.871938 5.109399 28 H 6.270273 5.593518 5.828439 4.583182 5.277317 29 H 4.044008 4.100386 4.594386 3.039208 2.513402 30 H 4.840593 5.214936 5.130447 2.505273 2.688620 26 27 28 29 30 26 H 0.000000 27 H 1.778789 0.000000 28 H 1.775135 1.756518 0.000000 29 H 3.109111 3.976634 3.365109 0.000000 30 H 2.205314 3.414846 3.385293 1.789431 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.386132 1.185637 -0.915414 2 1 0 3.506725 2.235631 -1.178822 3 1 0 3.748992 0.558484 -1.731047 4 1 0 3.980211 0.958118 -0.029657 5 8 0 2.019560 0.961630 -0.674687 6 15 0 1.524138 -0.515997 -0.259820 7 7 0 0.027224 -0.565440 -0.108589 8 8 0 1.751914 -1.756798 -1.242976 9 8 0 2.171294 -0.584816 1.236193 10 6 0 1.518847 0.012340 2.319921 11 1 0 1.410616 1.083671 2.180498 12 1 0 0.538082 -0.417502 2.477874 13 1 0 2.128249 -0.160349 3.199009 14 6 0 -1.134960 -0.058923 0.103528 15 7 0 -2.189807 -0.919891 0.006624 16 7 0 -1.720544 1.249659 0.042249 17 6 0 -1.972479 -2.336235 -0.013495 18 6 0 -3.336607 -0.242596 -0.499986 19 6 0 -1.181004 2.590900 -0.146156 20 6 0 -3.133930 1.089669 0.203837 21 1 0 -2.937120 -2.865971 -0.003243 22 1 0 -1.363877 -2.624118 0.841501 23 1 0 -1.415061 -2.613763 -0.910067 24 1 0 -3.184274 -0.107538 -1.575356 25 1 0 -4.313040 -0.717516 -0.325134 26 1 0 -2.009193 3.269174 -0.337147 27 1 0 -0.488059 2.606469 -0.978287 28 1 0 -0.643688 2.921961 0.742642 29 1 0 -3.321514 0.953273 1.269399 30 1 0 -3.735367 1.904755 -0.188501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9629362 0.4368103 0.3767991 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1169.1252683100 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.60D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999460 -0.009602 0.001851 -0.031380 Ang= -3.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.02488878 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0017 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 0.003192238 0.011858089 0.011554393 2 1 0.005940590 -0.002344934 -0.002178676 3 1 -0.004787334 -0.004605274 -0.000593477 4 1 -0.004524413 0.000376036 -0.003893378 5 8 0.011332841 0.000795586 -0.013961613 6 15 0.106220940 0.094943442 -0.002781173 7 7 -0.073902104 -0.101249007 -0.055095371 8 8 -0.080404082 -0.046653923 0.090863387 9 8 0.008863718 0.020605124 -0.014597879 10 6 -0.003057988 -0.005957484 0.004818886 11 1 0.000210286 0.001147351 0.000163870 12 1 0.001690399 0.000154360 0.000451232 13 1 -0.000149192 0.001537941 -0.001883287 14 6 -0.028036007 0.045263621 -0.037045099 15 7 0.005262056 -0.029349567 0.021948977 16 7 0.032144662 0.015349378 0.017444534 17 6 0.013051973 0.013270740 -0.008285211 18 6 -0.016350249 -0.002485337 -0.013808286 19 6 0.018835218 0.002551291 0.015847871 20 6 0.010871916 -0.014758789 -0.014414212 21 1 -0.004327132 0.003269108 0.012638912 22 1 -0.001535183 -0.000372710 -0.007320094 23 1 0.002477272 -0.005209462 -0.001361548 24 1 -0.003409062 -0.005817096 -0.007936978 25 1 0.004092311 0.004573606 0.014479233 26 1 0.005878649 0.002475383 0.003007901 27 1 -0.001681954 -0.000475939 -0.000694675 28 1 -0.003762198 0.001273584 -0.002913038 29 1 -0.007522110 -0.004554993 -0.009811349 30 1 0.003383939 0.004389875 0.005356146 ------------------------------------------------------------------- Cartesian Forces: Max 0.106220940 RMS 0.027409038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121394046 RMS 0.018032406 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.21D-02 DEPred=-4.99D-02 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 5.0454D-01 1.3256D+00 Trust test= 1.85D+00 RLast= 4.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.522 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.43549. Iteration 1 RMS(Cart)= 0.26944454 RMS(Int)= 0.01062206 Iteration 2 RMS(Cart)= 0.02286714 RMS(Int)= 0.00401755 Iteration 3 RMS(Cart)= 0.00017155 RMS(Int)= 0.00401680 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00401680 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00401680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00671 -0.02541 0.00000 -0.02541 2.03293 R2 2.06166 -0.00606 -0.02130 0.00000 -0.02130 2.04036 R3 2.06081 -0.00530 -0.01848 0.00000 -0.01848 2.04233 R4 2.65616 0.00712 0.02733 0.00000 0.02733 2.68349 R5 3.04764 -0.01049 -0.04460 0.00000 -0.04460 3.00304 R6 2.84469 0.10519 0.22118 0.00000 0.22118 3.06587 R7 3.02242 -0.12139 -0.23401 0.00000 -0.23401 2.78841 R8 3.08298 -0.01647 -0.02529 0.00000 -0.02529 3.05769 R9 2.42903 -0.02830 0.01132 0.00000 0.01132 2.44035 R10 2.64342 0.00383 0.01350 0.00000 0.01350 2.65692 R11 2.05181 -0.00010 -0.00214 0.00000 -0.00214 2.04968 R12 2.04546 -0.00018 -0.00126 0.00000 -0.00126 2.04420 R13 2.04753 -0.00221 -0.00884 0.00000 -0.00884 2.03869 R14 2.57957 0.00342 0.00535 0.00000 0.00579 2.58535 R15 2.71164 -0.05314 -0.07927 0.00000 -0.07871 2.63294 R16 2.70810 0.01111 0.04236 0.00000 0.04236 2.75045 R17 2.69280 0.01494 0.03548 0.00000 0.03578 2.72858 R18 2.75507 -0.00565 -0.01865 0.00000 -0.01865 2.73642 R19 2.70526 0.02237 0.07486 0.00000 0.07508 2.78034 R20 2.07978 -0.01330 -0.05388 0.00000 -0.05388 2.02590 R21 2.05650 -0.00625 -0.02404 0.00000 -0.02404 2.03246 R22 2.06281 -0.00428 -0.01440 0.00000 -0.01440 2.04842 R23 2.87299 -0.00805 -0.04941 0.00000 -0.05085 2.82214 R24 2.06825 -0.00187 -0.00608 0.00000 -0.00608 2.06217 R25 2.07831 -0.01314 -0.04956 0.00000 -0.04956 2.02875 R26 2.05488 -0.00698 -0.02423 0.00000 -0.02423 2.03065 R27 2.04655 -0.00064 -0.03541 0.00000 -0.03541 2.01114 R28 2.05995 -0.00303 -0.01537 0.00000 -0.01537 2.04458 R29 2.06077 -0.00043 0.00342 0.00000 0.00342 2.06419 R30 2.05279 -0.00511 -0.02080 0.00000 -0.02080 2.03199 A1 1.91402 0.00024 -0.00526 0.00000 -0.00527 1.90875 A2 1.91476 -0.00019 -0.00612 0.00000 -0.00613 1.90864 A3 1.87831 -0.00138 -0.00153 0.00000 -0.00154 1.87677 A4 1.88190 0.00368 0.01102 0.00000 0.01100 1.89290 A5 1.93884 -0.00163 -0.00026 0.00000 -0.00028 1.93856 A6 1.93616 -0.00073 0.00184 0.00000 0.00182 1.93798 A7 2.08144 0.00334 0.01708 0.00000 0.01708 2.09852 A8 1.94057 -0.02228 0.01724 0.00000 0.01723 1.95781 A9 2.10473 -0.02716 -0.13314 0.00000 -0.15284 1.95189 A10 1.72408 0.01573 -0.00081 0.00000 -0.01272 1.71136 A11 1.74964 0.05466 0.22710 0.00000 0.23221 1.98185 A12 1.87648 0.00332 0.02726 0.00000 0.02595 1.90244 A13 2.06515 -0.02583 -0.10119 0.00000 -0.12503 1.94012 A14 2.69685 -0.02227 0.19582 0.00000 0.19582 2.89267 A15 2.10296 0.00806 0.03860 0.00000 0.03860 2.14156 A16 1.94790 -0.00083 0.00144 0.00000 0.00142 1.94932 A17 1.94566 -0.00056 0.00170 0.00000 0.00167 1.94733 A18 1.87360 -0.00146 -0.00858 0.00000 -0.00860 1.86501 A19 1.89679 0.00187 0.00712 0.00000 0.00710 1.90389 A20 1.89390 0.00102 0.00158 0.00000 0.00157 1.89547 A21 1.90491 -0.00004 -0.00355 0.00000 -0.00357 1.90134 A22 2.02465 0.03079 -0.02775 0.00000 -0.03195 1.99270 A23 2.37645 -0.04008 0.06794 0.00000 0.06706 2.44352 A24 1.83050 0.01279 -0.01055 0.00000 -0.01199 1.81851 A25 2.10270 0.00877 -0.01120 0.00000 -0.01095 2.09175 A26 1.92555 -0.00834 0.02507 0.00000 0.02543 1.95098 A27 2.19792 -0.00143 -0.01667 0.00000 -0.01755 2.18037 A28 2.33707 -0.03204 0.01314 0.00000 0.01280 2.34987 A29 1.87148 0.00448 0.00328 0.00000 0.00388 1.87536 A30 2.07462 0.02758 -0.01632 0.00000 -0.01667 2.05795 A31 1.92054 -0.00538 -0.02246 0.00000 -0.02232 1.89823 A32 1.91265 0.00230 0.01461 0.00000 0.01415 1.92680 A33 1.91798 0.00740 0.03857 0.00000 0.03827 1.95625 A34 1.93427 -0.00246 -0.01379 0.00000 -0.01379 1.92048 A35 1.91013 -0.00042 -0.00604 0.00000 -0.00576 1.90436 A36 1.86760 -0.00118 -0.00929 0.00000 -0.01015 1.85745 A37 1.71594 -0.00434 -0.03647 0.00000 -0.03583 1.68011 A38 1.87126 0.00141 0.01851 0.00000 0.01840 1.88965 A39 2.04064 0.00106 0.00749 0.00000 0.00727 2.04791 A40 1.90517 0.00057 0.01636 0.00000 0.01614 1.92131 A41 2.00774 0.00289 0.00548 0.00000 0.00554 2.01327 A42 1.91036 -0.00168 -0.01032 0.00000 -0.01047 1.89989 A43 1.89091 -0.00204 -0.03263 0.00000 -0.03241 1.85850 A44 1.92763 0.00113 0.01594 0.00000 0.01534 1.94297 A45 1.93526 0.00514 0.03275 0.00000 0.03236 1.96761 A46 1.92133 -0.00140 -0.01003 0.00000 -0.01002 1.91131 A47 1.90624 -0.00191 -0.00789 0.00000 -0.00747 1.89877 A48 1.88256 -0.00095 0.00243 0.00000 0.00136 1.88392 A49 1.74904 -0.00298 0.01153 0.00000 0.01194 1.76098 A50 1.86931 0.00223 0.01483 0.00000 0.01449 1.88380 A51 2.00646 0.00160 -0.00123 0.00000 -0.00110 2.00535 A52 1.89633 -0.00086 -0.00466 0.00000 -0.00527 1.89106 A53 2.00040 0.00292 -0.00755 0.00000 -0.00752 1.99288 A54 1.92999 -0.00288 -0.00982 0.00000 -0.00987 1.92012 D1 3.14115 -0.00016 -0.00027 0.00000 -0.00027 3.14088 D2 1.04571 0.00138 0.00729 0.00000 0.00730 1.05301 D3 -1.04728 -0.00169 -0.00762 0.00000 -0.00763 -1.05491 D4 -3.09587 -0.00994 -0.06737 0.00000 -0.06115 3.12617 D5 -1.05742 0.02611 0.16974 0.00000 0.15036 -0.90706 D6 1.21972 -0.01395 -0.10298 0.00000 -0.08983 1.12989 D7 -0.41501 -0.00376 -0.00027 0.00000 0.00603 -0.40898 D8 -2.66059 0.00590 0.01677 0.00000 0.01743 -2.64316 D9 1.45423 0.00618 0.01960 0.00000 0.01265 1.46688 D10 1.42227 0.00695 0.10140 0.00000 0.09102 1.51329 D11 -0.59549 0.02365 0.07435 0.00000 0.06912 -0.52637 D12 -2.55825 -0.03347 -0.18121 0.00000 -0.16560 -2.72385 D13 3.09374 0.01372 0.10409 0.00000 0.10470 -3.08474 D14 0.35358 -0.00619 0.01130 0.00000 0.01069 0.36427 D15 -1.06845 0.00008 -0.00157 0.00000 -0.00158 -1.07003 D16 1.05623 0.00150 0.00980 0.00000 0.00980 1.06603 D17 3.14156 0.00021 0.00103 0.00000 0.00104 -3.14059 D18 0.24613 -0.00244 -0.07690 0.00000 -0.07253 0.17360 D19 -2.55946 0.00102 -0.06612 0.00000 -0.06082 -2.62029 D20 3.10389 -0.00192 0.01097 0.00000 0.00931 3.11320 D21 0.29830 0.00154 0.02175 0.00000 0.02101 0.31932 D22 -0.14807 0.01392 0.04657 0.00000 0.04939 -0.09868 D23 2.98661 0.01794 0.05801 0.00000 0.06187 3.04848 D24 -2.91778 -0.00891 -0.03345 0.00000 -0.03373 -2.95152 D25 0.21690 -0.00489 -0.02200 0.00000 -0.02126 0.19564 D26 3.05237 0.00041 -0.00709 0.00000 -0.00681 3.04556 D27 0.92125 0.00546 0.01512 0.00000 0.01562 0.93687 D28 -1.12627 0.00118 -0.00394 0.00000 -0.00423 -1.13051 D29 -0.48101 -0.00454 -0.01119 0.00000 -0.01123 -0.49224 D30 -2.61213 0.00052 0.01102 0.00000 0.01121 -2.60093 D31 1.62353 -0.00376 -0.00804 0.00000 -0.00865 1.61488 D32 -0.64971 0.00060 -0.02202 0.00000 -0.02156 -0.67127 D33 1.32444 -0.00011 -0.01311 0.00000 -0.01339 1.31105 D34 -2.80750 -0.00044 -0.00671 0.00000 -0.00695 -2.81445 D35 2.85046 0.00199 -0.01251 0.00000 -0.01137 2.83909 D36 -1.45857 0.00129 -0.00359 0.00000 -0.00320 -1.46178 D37 0.69267 0.00095 0.00280 0.00000 0.00324 0.69591 D38 2.93199 0.00094 0.00916 0.00000 0.00978 2.94177 D39 0.82637 0.00326 0.03235 0.00000 0.03321 0.85958 D40 -1.25949 0.00040 -0.00092 0.00000 -0.00105 -1.26054 D41 -0.20207 -0.00334 -0.00349 0.00000 -0.00377 -0.20583 D42 -2.30769 -0.00103 0.01970 0.00000 0.01966 -2.28803 D43 1.88963 -0.00389 -0.01357 0.00000 -0.01460 1.87504 D44 -0.59687 0.00106 -0.00686 0.00000 -0.00672 -0.60358 D45 1.38048 -0.00038 -0.00253 0.00000 -0.00253 1.37794 D46 -2.75085 -0.00133 -0.00480 0.00000 -0.00504 -2.75588 D47 2.53904 0.00411 0.00283 0.00000 0.00345 2.54250 D48 -1.76680 0.00267 0.00716 0.00000 0.00763 -1.75917 D49 0.38506 0.00172 0.00489 0.00000 0.00513 0.39019 D50 0.72798 -0.00602 -0.00827 0.00000 -0.00907 0.71891 D51 -1.22852 -0.00690 -0.02816 0.00000 -0.02859 -1.25711 D52 2.88618 -0.00455 -0.00594 0.00000 -0.00638 2.87980 D53 -1.21905 -0.00587 -0.01797 0.00000 -0.01821 -1.23726 D54 3.10763 -0.00675 -0.03786 0.00000 -0.03772 3.06991 D55 0.93915 -0.00439 -0.01564 0.00000 -0.01552 0.92363 D56 2.90927 -0.00619 -0.02111 0.00000 -0.02130 2.88797 D57 0.95277 -0.00707 -0.04100 0.00000 -0.04082 0.91195 D58 -1.21572 -0.00472 -0.01879 0.00000 -0.01862 -1.23433 Item Value Threshold Converged? Maximum Force 0.121394 0.000450 NO RMS Force 0.018032 0.000300 NO Maximum Displacement 0.805603 0.001800 NO RMS Displacement 0.266196 0.001200 NO Predicted change in Energy=-3.646643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425083 1.023694 0.258700 2 1 0 1.498426 1.401582 0.653423 3 1 0 3.034216 1.849380 -0.077419 4 1 0 2.959331 0.499578 1.038386 5 8 0 2.108168 0.152107 -0.816668 6 15 0 3.266644 -0.577880 -1.623155 7 7 0 2.685699 -1.542000 -2.791537 8 8 0 4.288672 0.374412 -2.098431 9 8 0 3.838027 -1.495098 -0.418849 10 6 0 3.308559 -2.760650 -0.110914 11 1 0 2.264122 -2.699383 0.175173 12 1 0 3.408097 -3.446324 -0.941643 13 1 0 3.872982 -3.140635 0.726287 14 6 0 1.961143 -2.308215 -3.536919 15 7 0 2.610351 -2.794641 -4.638575 16 7 0 0.622396 -2.620634 -3.763656 17 6 0 4.048792 -2.615411 -4.769641 18 6 0 1.702421 -3.024624 -5.737494 19 6 0 -0.629217 -2.249445 -3.137132 20 6 0 0.572330 -3.542066 -4.909587 21 1 0 4.384052 -3.143062 -5.640557 22 1 0 4.554042 -2.987513 -3.896126 23 1 0 4.322713 -1.570545 -4.860355 24 1 0 1.437944 -2.058564 -6.170640 25 1 0 2.033885 -3.677737 -6.522431 26 1 0 -1.410445 -2.585223 -3.794131 27 1 0 -0.700558 -1.195259 -3.009746 28 1 0 -0.765428 -2.712147 -2.168648 29 1 0 0.837132 -4.539331 -4.551109 30 1 0 -0.371580 -3.574365 -5.423610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 H 1.079711 1.758780 0.000000 4 H 1.080754 1.759560 1.752882 0.000000 5 O 1.420041 2.023398 2.069973 2.070371 0.000000 6 P 2.610487 3.496809 2.887026 2.887760 1.589141 7 N 3.994327 4.684232 4.357678 4.348703 2.665266 8 O 3.074183 4.051328 2.798872 3.409169 2.539081 9 O 2.966445 3.874823 3.456620 2.621902 2.421560 10 C 3.903640 4.602713 4.618308 3.474469 3.228495 11 H 3.727491 4.199158 4.620400 3.385528 3.023089 12 H 4.731618 5.449153 5.378769 4.437572 3.828073 13 H 4.433586 5.125969 5.123448 3.766074 4.041958 14 C 5.071843 5.615663 5.514094 5.460174 3.670772 15 N 6.212674 6.844699 6.523093 6.572788 4.852060 16 N 5.719280 6.037900 6.275847 6.185191 4.310493 17 C 6.415897 7.214584 6.555965 6.680064 5.201074 18 C 7.270864 7.776679 7.587229 7.740308 5.871182 19 C 5.619062 5.676721 6.291498 6.153840 4.318018 20 C 7.140732 7.499625 7.647118 7.577007 5.723434 21 H 7.483358 8.282198 7.595725 7.739957 6.269585 22 H 6.155065 7.021348 6.347277 6.249184 5.032154 23 H 6.044485 6.871090 6.019351 6.398387 4.921701 24 H 7.197998 7.651411 7.412655 7.799279 5.831062 25 H 8.260764 8.807898 8.549144 8.687483 6.872332 26 H 6.645375 6.643559 7.296209 7.208617 5.360868 27 H 5.037472 4.999792 5.640648 5.714423 3.809715 28 H 5.479771 5.478309 6.294288 5.871462 4.276605 29 H 7.523503 7.925837 8.102883 7.819001 6.129533 30 H 7.826374 8.073865 8.342555 8.333629 6.423368 6 7 8 9 10 6 P 0.000000 7 N 1.622387 0.000000 8 O 1.475564 2.592789 0.000000 9 O 1.618060 2.638125 2.553261 0.000000 10 C 2.655770 3.009785 3.839201 1.405981 0.000000 11 H 2.956317 3.212263 4.326234 2.068899 1.084642 12 H 2.951684 2.751440 4.087982 2.065294 1.081743 13 H 3.529197 4.042321 4.528508 2.005081 1.078826 14 C 2.891520 1.291380 3.831857 3.729103 3.709143 15 N 3.799672 2.233011 4.394541 4.582803 4.581306 16 N 3.968203 2.523031 5.018452 4.774395 4.536254 17 C 3.829316 2.631185 4.016459 4.497656 4.719405 18 C 5.035984 3.441464 5.611142 5.931967 5.857283 19 C 4.501554 3.407136 5.670022 5.283405 4.992535 20 C 5.181347 3.598990 6.087084 5.917903 5.578962 21 H 4.895741 3.683032 4.992832 5.502741 5.646227 22 H 3.553888 2.607744 3.821605 3.851160 3.991306 23 H 3.546848 2.638302 3.378201 4.468510 5.000205 24 H 5.120174 3.638965 5.534339 6.257873 6.380627 25 H 5.927201 4.348081 6.409037 6.728488 6.601014 26 H 5.533329 4.344181 6.641895 6.334616 5.988812 27 H 4.247644 3.410949 5.309122 5.234634 5.189094 28 H 4.594590 3.696959 5.922474 5.072947 4.564427 29 H 5.492589 3.936659 6.486418 5.945443 5.383956 30 H 6.054672 4.517220 6.954682 6.862344 6.513854 11 12 13 14 15 11 H 0.000000 12 H 1.764618 0.000000 13 H 1.756946 1.758281 0.000000 14 C 3.744922 3.181891 4.745838 0.000000 15 N 4.827123 3.837759 5.522290 1.368111 0.000000 16 N 4.268002 4.050389 5.567431 1.393290 2.178928 17 C 5.257688 3.969191 5.523766 2.443820 1.455478 18 C 5.948186 5.107577 6.819476 2.328671 1.443901 19 C 4.420998 4.748958 5.999168 2.621687 3.611975 20 C 5.424671 4.878045 6.543586 2.309849 2.187606 21 H 6.205939 4.808768 6.387323 3.315532 2.066732 22 H 4.679982 3.201979 4.674825 2.704367 2.089584 23 H 5.555953 4.439749 5.820481 2.805825 2.116549 24 H 6.431373 5.757585 7.393773 2.696766 2.064841 25 H 6.772598 5.752148 7.497644 3.285447 2.158954 26 H 5.410255 5.665381 6.975476 3.392712 4.113848 27 H 4.603849 5.121073 6.217692 2.932785 4.021595 28 H 3.830383 4.411674 5.484441 3.077258 4.183686 29 H 5.268724 4.564293 6.246890 2.696267 2.489156 30 H 6.249712 5.864332 7.485029 3.256429 3.180592 16 17 18 19 20 16 N 0.000000 17 C 3.571026 0.000000 18 C 2.285979 2.570924 0.000000 19 C 1.448049 4.968177 3.577614 0.000000 20 C 1.471292 3.600565 1.493413 2.501235 0.000000 21 H 4.236242 1.072058 2.685995 5.674376 3.901634 22 H 3.950948 1.075530 3.394665 5.290272 4.145921 23 H 3.999723 1.083977 3.122442 5.286966 4.237298 24 H 2.602809 3.014864 1.091254 3.675834 2.130803 25 H 3.274234 2.874137 1.073569 4.537882 2.180783 26 H 2.033378 5.545792 3.695899 1.074576 2.468033 27 H 2.085733 5.260265 4.069582 1.064248 3.276757 28 H 2.116242 5.472773 4.350240 1.081947 3.160871 29 H 2.085087 3.750198 2.109637 3.064814 1.092321 30 H 2.157090 4.570226 2.168460 2.655140 1.075281 21 22 23 24 25 21 H 0.000000 22 H 1.759583 0.000000 23 H 1.756498 1.729464 0.000000 24 H 3.183814 3.968176 3.205760 0.000000 25 H 2.566489 3.704737 3.527249 1.760858 0.000000 26 H 6.107100 5.978908 5.919080 3.746797 4.527760 27 H 6.047178 5.622158 5.366455 3.912766 5.096943 28 H 6.225511 5.599711 5.868366 4.614971 5.265353 29 H 3.964480 4.080754 4.588964 3.022922 2.461843 30 H 4.780076 5.190313 5.135069 2.475900 2.646574 26 27 28 29 30 26 H 0.000000 27 H 1.746768 0.000000 28 H 1.753384 1.735685 0.000000 29 H 3.072972 3.990376 3.403369 0.000000 30 H 2.170909 3.405159 3.390180 1.775783 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.616517 1.180214 -0.802685 2 1 0 3.812127 2.214082 -1.026635 3 1 0 3.981157 0.563716 -1.610611 4 1 0 4.140270 0.904239 0.101499 5 8 0 2.212926 1.035229 -0.643231 6 15 0 1.588740 -0.386109 -0.303289 7 7 0 -0.024376 -0.323679 -0.141735 8 8 0 2.047241 -1.426119 -1.244270 9 8 0 2.257185 -0.583868 1.156913 10 6 0 1.670267 -0.088189 2.334458 11 1 0 1.577523 0.992247 2.312016 12 1 0 0.694991 -0.523405 2.506480 13 1 0 2.323789 -0.360667 3.148419 14 6 0 -1.249986 0.034712 0.050874 15 7 0 -2.152050 -0.991145 -0.024128 16 7 0 -2.038423 1.183460 0.052766 17 6 0 -1.681054 -2.367011 -0.083888 18 6 0 -3.441508 -0.537845 -0.489604 19 6 0 -1.772332 2.600328 -0.083348 20 6 0 -3.433948 0.760450 0.248405 21 1 0 -2.527584 -3.023403 -0.040925 22 1 0 -1.014655 -2.571009 0.735296 23 1 0 -1.122204 -2.567442 -0.990817 24 1 0 -3.373748 -0.358590 -1.563899 25 1 0 -4.286174 -1.171630 -0.296198 26 1 0 -2.725342 3.077895 -0.219047 27 1 0 -1.152354 2.798529 -0.925350 28 1 0 -1.292669 3.021526 0.790221 29 1 0 -3.576573 0.552675 1.311256 30 1 0 -4.172267 1.464538 -0.091263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0187373 0.3906280 0.3464384 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1154.6544033974 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.38D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999150 -0.021342 0.001994 -0.035220 Ang= -4.73 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.06417376 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0017 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 0.004797084 0.000631985 -0.002267972 2 1 -0.004292838 -0.000531516 -0.000587238 3 1 0.000065309 -0.000185405 -0.003308773 4 1 -0.000578114 -0.002789229 -0.000422317 5 8 -0.017562156 0.001156670 -0.004475507 6 15 0.022011979 0.005014604 -0.011994922 7 7 -0.034602195 -0.010100698 0.032520145 8 8 -0.019269592 -0.019712160 0.010095859 9 8 0.000965096 -0.007627534 -0.018649968 10 6 -0.000163980 0.001132407 0.002636047 11 1 -0.000504458 0.001346608 -0.000608424 12 1 0.000580973 0.000459170 -0.001023759 13 1 0.000904605 -0.000340608 0.001064762 14 6 0.011796343 0.039946477 -0.029813541 15 7 0.029071644 -0.019879416 0.001142580 16 7 0.009645801 -0.001955238 0.003260681 17 6 -0.008206302 0.013137232 -0.001200377 18 6 -0.002241849 0.015151884 0.009175310 19 6 0.014068647 -0.004606862 0.012877068 20 6 0.004232489 -0.009293831 0.008154575 21 1 0.001494515 -0.005864391 -0.005297813 22 1 0.000285161 -0.004411919 0.001558024 23 1 -0.001449884 0.000961972 -0.001313164 24 1 -0.001460496 -0.002990361 -0.005947284 25 1 0.008845479 -0.006995537 0.002592175 26 1 -0.004475172 0.001385961 0.000276765 27 1 -0.000618695 0.014333791 0.000858966 28 1 -0.000297851 -0.002589691 0.001902276 29 1 -0.006597296 -0.000290971 -0.005726583 30 1 -0.006444249 0.005506605 0.004522409 ------------------------------------------------------------------- Cartesian Forces: Max 0.039946477 RMS 0.010779878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059086336 RMS 0.011454552 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.00998 0.01234 0.01505 0.01660 Eigenvalues --- 0.01787 0.01791 0.01867 0.02115 0.02843 Eigenvalues --- 0.02853 0.03552 0.04429 0.04705 0.05867 Eigenvalues --- 0.06083 0.06231 0.07112 0.07679 0.07710 Eigenvalues --- 0.07861 0.07940 0.08253 0.08541 0.10095 Eigenvalues --- 0.10151 0.10287 0.10622 0.10684 0.12940 Eigenvalues --- 0.14098 0.15949 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17976 0.19927 Eigenvalues --- 0.21175 0.21445 0.22595 0.22863 0.23890 Eigenvalues --- 0.24799 0.25000 0.25047 0.26874 0.31218 Eigenvalues --- 0.31531 0.32929 0.33621 0.33680 0.33799 Eigenvalues --- 0.33831 0.33899 0.33950 0.33984 0.34004 Eigenvalues --- 0.34023 0.34200 0.34941 0.35112 0.35159 Eigenvalues --- 0.35638 0.36113 0.38275 0.40025 0.42573 Eigenvalues --- 0.43327 0.43589 0.43837 0.46836 0.46878 Eigenvalues --- 0.50483 0.72797 0.79416 1.79423 RFO step: Lambda=-3.75939659D-02 EMin= 8.08469513D-03 Quartic linear search produced a step of -0.14161. Iteration 1 RMS(Cart)= 0.18874765 RMS(Int)= 0.00770135 Iteration 2 RMS(Cart)= 0.01561843 RMS(Int)= 0.00255846 Iteration 3 RMS(Cart)= 0.00027458 RMS(Int)= 0.00255798 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00255798 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00255798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00330 0.00360 0.00800 0.01160 2.04452 R2 2.04036 0.00093 0.00302 0.00198 0.00499 2.04535 R3 2.04233 0.00076 0.00262 0.00160 0.00421 2.04654 R4 2.68349 -0.00675 -0.00387 -0.01192 -0.01579 2.66769 R5 3.00304 0.00641 0.00632 0.00062 0.00694 3.00998 R6 3.06587 -0.03869 -0.03132 -0.03760 -0.06892 2.99695 R7 2.78841 -0.02932 0.03314 -0.08020 -0.04707 2.74135 R8 3.05769 -0.00886 0.00358 -0.01724 -0.01366 3.04403 R9 2.44035 -0.04373 -0.00160 -0.03472 -0.03632 2.40403 R10 2.65692 -0.00219 -0.00191 -0.00386 -0.00577 2.65115 R11 2.04968 0.00040 0.00030 0.00065 0.00095 2.05063 R12 2.04420 0.00055 0.00018 0.00124 0.00142 2.04562 R13 2.03869 0.00142 0.00125 0.00321 0.00446 2.04315 R14 2.58535 0.00966 -0.00082 0.01548 0.01544 2.60080 R15 2.63294 -0.02931 0.01115 -0.04076 -0.02953 2.60341 R16 2.75045 -0.00675 -0.00600 -0.01373 -0.01973 2.73072 R17 2.72858 0.00272 -0.00507 0.00046 -0.00615 2.72242 R18 2.73642 0.00157 0.00264 0.00234 0.00498 2.74140 R19 2.78034 -0.00431 -0.01063 -0.01091 -0.02326 2.75708 R20 2.02590 0.00766 0.00763 0.01863 0.02626 2.05216 R21 2.03246 0.00293 0.00340 0.00688 0.01029 2.04275 R22 2.04842 0.00067 0.00204 0.00157 0.00360 2.05202 R23 2.82214 0.01084 0.00720 0.02925 0.03878 2.86092 R24 2.06217 0.00007 0.00086 0.00008 0.00094 2.06311 R25 2.02875 0.00509 0.00702 0.01213 0.01914 2.04790 R26 2.03065 0.00265 0.00343 0.00722 0.01065 2.04130 R27 2.01114 0.01434 0.00501 0.02668 0.03169 2.04283 R28 2.04458 0.00285 0.00218 0.00601 0.00818 2.05277 R29 2.06419 -0.00321 -0.00048 -0.00743 -0.00791 2.05628 R30 2.03199 0.00333 0.00295 0.00766 0.01060 2.04259 A1 1.90875 0.00282 0.00075 0.01168 0.01231 1.92106 A2 1.90864 0.00221 0.00087 0.00850 0.00927 1.91790 A3 1.87677 -0.00323 0.00022 -0.01624 -0.01613 1.86064 A4 1.89290 0.00369 -0.00156 0.01953 0.01791 1.91081 A5 1.93856 -0.00310 0.00004 -0.01340 -0.01344 1.92512 A6 1.93798 -0.00230 -0.00026 -0.00975 -0.01009 1.92789 A7 2.09852 -0.00300 -0.00242 -0.00984 -0.01226 2.08626 A8 1.95781 -0.02535 -0.00244 -0.03195 -0.03368 1.92412 A9 1.95189 0.00511 0.02164 0.00002 0.02193 1.97382 A10 1.71136 0.02553 0.00180 0.07596 0.07788 1.78924 A11 1.98185 0.00976 -0.03288 0.02191 -0.01176 1.97009 A12 1.90244 -0.01178 -0.00368 -0.05003 -0.05345 1.84899 A13 1.94012 -0.00223 0.01771 -0.01225 0.00527 1.94538 A14 2.89267 -0.03199 -0.02773 0.05145 0.02372 2.91638 A15 2.14156 0.00246 -0.00547 0.00940 0.00393 2.14549 A16 1.94932 -0.00179 -0.00020 -0.00737 -0.00759 1.94173 A17 1.94733 -0.00143 -0.00024 -0.00710 -0.00735 1.93998 A18 1.86501 0.00049 0.00122 0.00177 0.00299 1.86800 A19 1.90389 0.00100 -0.00101 0.00437 0.00333 1.90722 A20 1.89547 0.00113 -0.00022 0.00573 0.00551 1.90098 A21 1.90134 0.00071 0.00051 0.00311 0.00362 1.90495 A22 1.99270 0.04417 0.00452 0.09118 0.09046 2.08315 A23 2.44352 -0.05909 -0.00950 -0.08200 -0.09903 2.34448 A24 1.81851 0.01607 0.00170 0.03612 0.03548 1.85399 A25 2.09175 0.01825 0.00155 0.04116 0.03995 2.13169 A26 1.95098 -0.01905 -0.00360 -0.03857 -0.04041 1.91057 A27 2.18037 0.00019 0.00248 -0.00698 -0.00299 2.17739 A28 2.34987 -0.03280 -0.00181 -0.04321 -0.04590 2.30397 A29 1.87536 0.00452 -0.00055 0.00987 0.01026 1.88561 A30 2.05795 0.02827 0.00236 0.03317 0.03494 2.09289 A31 1.89823 -0.00195 0.00316 -0.01350 -0.01044 1.88779 A32 1.92680 -0.00165 -0.00200 -0.00691 -0.00895 1.91784 A33 1.95625 -0.00070 -0.00542 0.00326 -0.00214 1.95411 A34 1.92048 -0.00048 0.00195 -0.01055 -0.00876 1.91172 A35 1.90436 0.00173 0.00082 0.00813 0.00891 1.91328 A36 1.85745 0.00317 0.00144 0.02004 0.02155 1.87900 A37 1.68011 0.00689 0.00507 0.02352 0.02645 1.70656 A38 1.88965 -0.00006 -0.00261 0.02450 0.02256 1.91221 A39 2.04791 -0.00598 -0.00103 -0.04936 -0.04975 1.99816 A40 1.92131 -0.00377 -0.00229 -0.00095 -0.00125 1.92006 A41 2.01327 0.00164 -0.00078 0.00334 0.00150 2.01477 A42 1.89989 0.00136 0.00148 0.00268 0.00391 1.90380 A43 1.85850 0.00565 0.00459 0.01103 0.01562 1.87412 A44 1.94297 -0.00163 -0.00217 -0.00071 -0.00282 1.94015 A45 1.96761 -0.00160 -0.00458 0.00159 -0.00296 1.96466 A46 1.91131 -0.00211 0.00142 -0.02147 -0.02002 1.89129 A47 1.89877 -0.00167 0.00106 -0.00987 -0.00884 1.88993 A48 1.88392 0.00127 -0.00019 0.01776 0.01766 1.90157 A49 1.76098 -0.00558 -0.00169 -0.00581 -0.00857 1.75241 A50 1.88380 0.00247 -0.00205 0.02184 0.02036 1.90416 A51 2.00535 -0.00206 0.00016 -0.03390 -0.03331 1.97204 A52 1.89106 -0.00126 0.00075 -0.00464 -0.00260 1.88847 A53 1.99288 0.00862 0.00107 0.03818 0.03854 2.03143 A54 1.92012 -0.00242 0.00140 -0.01385 -0.01276 1.90736 D1 3.14088 -0.00008 0.00004 -0.00228 -0.00223 3.13865 D2 1.05301 0.00030 -0.00103 0.00139 0.00030 1.05332 D3 -1.05491 -0.00072 0.00108 -0.00768 -0.00656 -1.06147 D4 3.12617 -0.00011 0.00866 0.01025 0.01823 -3.13878 D5 -0.90706 -0.00379 -0.02129 0.01332 -0.00777 -0.91482 D6 1.12989 0.00879 0.01272 0.03889 0.05209 1.18198 D7 -0.40898 -0.00501 -0.00085 -0.01612 -0.01758 -0.42656 D8 -2.64316 0.00161 -0.00247 -0.00708 -0.00942 -2.65257 D9 1.46688 0.00654 -0.00179 0.03150 0.03018 1.49706 D10 1.51329 -0.01405 -0.01289 -0.03290 -0.04629 1.46700 D11 -0.52637 0.00629 -0.00979 -0.01557 -0.02415 -0.55052 D12 -2.72385 0.00390 0.02345 0.00133 0.02408 -2.69977 D13 -3.08474 0.00866 -0.01483 0.22115 0.20398 -2.88076 D14 0.36427 -0.00612 -0.00151 -0.03482 -0.03400 0.33028 D15 -1.07003 0.00090 0.00022 0.00918 0.00938 -1.06065 D16 1.06603 -0.00013 -0.00139 0.00441 0.00305 1.06908 D17 -3.14059 0.00023 -0.00015 0.00527 0.00513 -3.13546 D18 0.17360 0.00266 0.01027 -0.14762 -0.15159 0.02201 D19 -2.62029 0.00488 0.00861 -0.13272 -0.13989 -2.76018 D20 3.11320 -0.00306 -0.00132 -0.00440 -0.00132 3.11188 D21 0.31932 -0.00084 -0.00298 0.01050 0.01038 0.32970 D22 -0.09868 0.01351 -0.00699 0.17865 0.16229 0.06361 D23 3.04848 0.01665 -0.00876 0.21947 0.19832 -3.03638 D24 -2.95152 -0.00499 0.00478 -0.07030 -0.06344 -3.01496 D25 0.19564 -0.00186 0.00301 -0.02948 -0.02740 0.16824 D26 3.04556 0.00178 0.00097 -0.00017 -0.00001 3.04554 D27 0.93687 0.00462 -0.00221 0.02568 0.02251 0.95938 D28 -1.13051 0.00218 0.00060 0.00299 0.00278 -1.12773 D29 -0.49224 -0.00402 0.00159 -0.02178 -0.01928 -0.51152 D30 -2.60093 -0.00118 -0.00159 0.00407 0.00324 -2.59768 D31 1.61488 -0.00362 0.00122 -0.01861 -0.01649 1.59840 D32 -0.67127 0.00557 0.00305 0.01747 0.01755 -0.65372 D33 1.31105 0.00427 0.00190 0.03250 0.03406 1.34511 D34 -2.81445 0.00162 0.00098 0.02015 0.02119 -2.79326 D35 2.83909 0.00393 0.00161 0.02234 0.01974 2.85883 D36 -1.46178 0.00264 0.00045 0.03737 0.03625 -1.42553 D37 0.69591 -0.00001 -0.00046 0.02503 0.02337 0.71928 D38 2.94177 0.00097 -0.00139 0.03715 0.03444 2.97621 D39 0.85958 0.00097 -0.00470 0.05675 0.05072 0.91030 D40 -1.26054 0.00165 0.00015 0.03307 0.03196 -1.22858 D41 -0.20583 -0.00250 0.00053 -0.00701 -0.00519 -0.21102 D42 -2.28803 -0.00250 -0.00278 0.01259 0.01109 -2.27694 D43 1.87504 -0.00181 0.00207 -0.01109 -0.00767 1.86737 D44 -0.60358 0.00512 0.00095 0.04311 0.04264 -0.56094 D45 1.37794 0.00215 0.00036 0.04310 0.04307 1.42101 D46 -2.75588 -0.00054 0.00071 0.01843 0.01904 -2.73684 D47 2.54250 0.00786 -0.00049 0.07626 0.07381 2.61631 D48 -1.75917 0.00489 -0.00108 0.07624 0.07424 -1.68492 D49 0.39019 0.00220 -0.00073 0.05158 0.05022 0.44041 D50 0.71891 -0.00169 0.00128 -0.02239 -0.01974 0.69917 D51 -1.25711 -0.00151 0.00405 -0.04244 -0.03763 -1.29473 D52 2.87980 -0.00334 0.00090 -0.04726 -0.04601 2.83379 D53 -1.23726 -0.00364 0.00258 -0.05935 -0.05615 -1.29341 D54 3.06991 -0.00346 0.00534 -0.07940 -0.07404 2.99587 D55 0.92363 -0.00529 0.00220 -0.08423 -0.08242 0.84121 D56 2.88797 -0.00363 0.00302 -0.06468 -0.06151 2.82645 D57 0.91195 -0.00345 0.00578 -0.08474 -0.07940 0.83255 D58 -1.23433 -0.00529 0.00264 -0.08956 -0.08778 -1.32211 Item Value Threshold Converged? Maximum Force 0.059086 0.000450 NO RMS Force 0.011455 0.000300 NO Maximum Displacement 0.666110 0.001800 NO RMS Displacement 0.197899 0.001200 NO Predicted change in Energy=-2.558953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215686 0.945235 0.299663 2 1 0 1.248371 1.249190 0.677095 3 1 0 2.783745 1.813517 -0.008367 4 1 0 2.760198 0.411650 1.068848 5 8 0 1.970704 0.102655 -0.806181 6 15 0 3.199206 -0.522335 -1.604440 7 7 0 2.675527 -1.424286 -2.799169 8 8 0 4.166039 0.471856 -2.030147 9 8 0 3.834054 -1.538827 -0.528107 10 6 0 3.354920 -2.843359 -0.336198 11 1 0 2.316927 -2.838599 -0.019828 12 1 0 3.450336 -3.431448 -1.239992 13 1 0 3.956786 -3.290306 0.442877 14 6 0 2.020630 -2.169130 -3.595856 15 7 0 2.681467 -2.804629 -4.622303 16 7 0 0.687215 -2.481981 -3.744483 17 6 0 4.108036 -2.676658 -4.813761 18 6 0 1.741380 -3.148628 -5.658333 19 6 0 -0.502952 -2.007853 -3.063897 20 6 0 0.577609 -3.519858 -4.764006 21 1 0 4.402510 -3.342506 -5.619509 22 1 0 4.627065 -2.954658 -3.907212 23 1 0 4.395200 -1.658485 -5.058719 24 1 0 1.496257 -2.257833 -6.239984 25 1 0 2.079232 -3.928689 -6.330468 26 1 0 -1.357093 -2.388545 -3.604613 27 1 0 -0.550877 -0.927906 -3.068192 28 1 0 -0.564573 -2.359656 -2.038014 29 1 0 0.790913 -4.486579 -4.312355 30 1 0 -0.396522 -3.551347 -5.231346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081915 0.000000 3 H 1.082353 1.773611 0.000000 4 H 1.082983 1.772164 1.768100 0.000000 5 O 1.411683 2.009083 2.055381 2.057793 0.000000 6 P 2.597438 3.485608 2.859417 2.865576 1.592812 7 N 3.927957 4.611796 4.275939 4.282451 2.607744 8 O 3.075058 4.055390 2.792559 3.403495 2.540453 9 O 3.078130 3.988898 3.551266 2.740035 2.498772 10 C 4.006947 4.713096 4.703213 3.594848 3.288759 11 H 3.798647 4.282234 4.675493 3.456273 3.064179 12 H 4.801068 5.516543 5.428711 4.536126 3.855825 13 H 4.581676 5.291257 5.256297 3.940577 4.125149 14 C 4.991231 5.526247 5.414231 5.382086 3.598026 15 N 6.205174 6.824282 6.528870 6.537572 4.849771 16 N 5.516987 5.812649 6.066738 5.986528 4.118411 17 C 6.545701 7.330721 6.708743 6.779336 5.324798 18 C 7.244474 7.727969 7.591543 7.679098 5.845239 19 C 5.236913 5.260274 5.894193 5.794974 3.958598 20 C 6.947020 7.266314 7.478504 7.364960 5.543256 21 H 7.629123 8.407109 7.790371 7.843787 6.399293 22 H 6.222678 7.078403 6.429177 6.291136 5.100962 23 H 6.343650 7.159376 6.337005 6.671264 5.202295 24 H 7.317391 7.759294 7.554242 7.883065 5.943334 25 H 8.229970 8.752526 8.569611 8.605355 6.839683 26 H 6.254775 6.193108 6.909186 6.828939 5.011140 27 H 4.743941 4.690865 5.291279 5.465595 3.540779 28 H 4.910894 4.866452 5.722419 5.327930 3.742729 29 H 7.266725 7.615965 7.885867 7.538440 5.894593 30 H 7.591768 7.788485 8.134825 8.084718 6.207864 6 7 8 9 10 6 P 0.000000 7 N 1.585917 0.000000 8 O 1.450658 2.531477 0.000000 9 O 1.610832 2.552063 2.531636 0.000000 10 C 2.649498 2.922596 3.810253 1.402926 0.000000 11 H 2.941851 3.139047 4.291818 2.061414 1.085147 12 H 2.942588 2.657078 4.046277 2.058163 1.082495 13 H 3.525209 3.954051 4.507050 2.006378 1.081186 14 C 2.840196 1.272160 3.745535 3.618960 3.586124 15 N 3.818955 2.286744 4.433800 4.437697 4.338864 16 N 3.837980 2.442483 4.875071 4.597522 4.343230 17 C 3.970745 2.771118 4.202976 4.442584 4.543516 18 C 5.045465 3.467103 5.670151 5.769746 5.569724 19 C 4.247676 3.242431 5.386750 5.045774 4.798082 20 C 5.083381 3.557143 6.023669 5.698399 5.270350 21 H 5.051938 3.823134 5.242976 5.431277 5.409248 22 H 3.641117 2.716302 3.934071 3.748573 3.792477 23 H 3.827960 2.849156 3.709867 4.566798 4.978786 24 H 5.234525 3.731579 5.683455 6.213517 6.217086 25 H 5.932363 4.370089 6.497101 6.515998 6.223873 26 H 5.314442 4.223808 6.416060 6.093842 5.752604 27 H 4.046008 3.275431 5.028535 5.104201 5.136926 28 H 4.210673 3.457242 5.513276 4.722446 4.300300 29 H 5.371024 3.901171 6.417634 5.680711 5.008405 30 H 5.937897 4.458403 6.873921 6.638408 6.207820 11 12 13 14 15 11 H 0.000000 12 H 1.767735 0.000000 13 H 1.762746 1.763083 0.000000 14 C 3.650200 3.031106 4.617045 0.000000 15 N 4.617015 3.524782 5.245796 1.376284 0.000000 16 N 4.081200 3.848220 5.373776 1.377665 2.202659 17 C 5.120165 3.711347 5.294496 2.469441 1.445037 18 C 5.676277 4.745762 6.492524 2.300263 1.440645 19 C 4.231810 4.580582 5.816478 2.584078 3.633731 20 C 5.098683 4.547422 6.211535 2.295942 2.226623 21 H 5.996667 4.482713 6.078974 3.338463 2.060515 22 H 4.523491 2.953994 4.414206 2.739982 2.078273 23 H 5.576944 4.314955 5.755224 2.835367 2.107365 24 H 6.300884 5.495063 7.195890 2.697081 2.078605 25 H 6.408509 5.295292 7.057687 3.252320 2.131672 26 H 5.152830 5.458063 6.740375 3.384853 4.185544 27 H 4.600823 5.061595 6.182845 2.903742 4.047888 28 H 3.550424 4.231439 5.240575 3.024310 4.172928 29 H 4.844620 4.198243 5.836613 2.719585 2.549356 30 H 5.918677 5.544691 7.156552 3.229237 3.225296 16 17 18 19 20 16 N 0.000000 17 C 3.589327 0.000000 18 C 2.284405 2.556779 0.000000 19 C 1.450687 4.977000 3.615175 0.000000 20 C 1.458982 3.630065 1.513934 2.518757 0.000000 21 H 4.249664 1.085955 2.668466 5.689992 3.923418 22 H 3.971438 1.080974 3.381010 5.284382 4.177516 23 H 4.019268 1.085884 3.102068 5.300308 4.257413 24 H 2.632930 3.005148 1.091750 3.761231 2.148286 25 H 3.273835 2.825602 1.083700 4.585605 2.208126 26 H 2.051216 5.604701 3.794209 1.080212 2.523317 27 H 2.098903 5.273577 4.110338 1.081019 3.296586 28 H 2.119899 5.444129 4.364242 1.086277 3.175166 29 H 2.086059 3.811892 2.122536 3.062159 1.088135 30 H 2.128095 4.607656 2.217008 2.662994 1.080893 21 22 23 24 25 21 H 0.000000 22 H 1.769975 0.000000 23 H 1.774955 1.749226 0.000000 24 H 3.163512 3.966024 3.187237 0.000000 25 H 2.499339 3.648611 3.483516 1.771951 0.000000 26 H 6.175991 6.018488 5.977983 3.886370 4.648727 27 H 6.072524 5.623412 5.381414 4.002465 5.154088 28 H 6.202017 5.549868 5.849415 4.681233 5.279842 29 H 4.007641 4.150540 4.641773 3.029947 2.458412 30 H 4.819232 5.229321 5.154932 2.504625 2.734925 26 27 28 29 30 26 H 0.000000 27 H 1.752484 0.000000 28 H 1.755891 1.763906 0.000000 29 H 3.084894 4.001562 3.396140 0.000000 30 H 2.218347 3.403748 3.412585 1.768956 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.607945 1.241598 -0.539101 2 1 0 3.796414 2.304781 -0.607394 3 1 0 3.987297 0.739821 -1.419896 4 1 0 4.090267 0.837827 0.342480 5 8 0 2.207755 1.084895 -0.451006 6 15 0 1.586791 -0.377725 -0.340578 7 7 0 0.005033 -0.297586 -0.258424 8 8 0 2.052766 -1.273766 -1.381917 9 8 0 2.081596 -0.858038 1.115185 10 6 0 1.402080 -0.530499 2.298054 11 1 0 1.362128 0.544034 2.444090 12 1 0 0.395274 -0.928134 2.293081 13 1 0 1.954805 -0.974860 3.114143 14 6 0 -1.213021 0.029155 -0.091156 15 7 0 -2.182416 -0.947595 -0.110921 16 7 0 -1.876745 1.227293 0.056821 17 6 0 -1.861858 -2.345226 -0.289806 18 6 0 -3.458036 -0.351922 -0.416576 19 6 0 -1.419177 2.603074 0.008333 20 6 0 -3.274028 0.935440 0.358562 21 1 0 -2.775601 -2.919957 -0.171246 22 1 0 -1.140901 -2.655156 0.453613 23 1 0 -1.431939 -2.541381 -1.267475 24 1 0 -3.515333 -0.139247 -1.485877 25 1 0 -4.314016 -0.950665 -0.128117 26 1 0 -2.295458 3.234729 0.008135 27 1 0 -0.859651 2.796617 -0.896141 28 1 0 -0.807307 2.869345 0.865487 29 1 0 -3.369844 0.710420 1.418856 30 1 0 -3.939479 1.748476 0.104641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105080 0.4094223 0.3578695 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1163.7666070755 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.14D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998281 -0.053468 0.008937 0.022267 Ang= -6.72 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.09084859 A.U. after 13 cycles NFock= 13 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 0.000427461 0.003621559 0.000535755 2 1 0.001457836 -0.000096113 0.000261555 3 1 -0.000725639 -0.000711914 0.000419043 4 1 -0.000746961 0.000355858 0.000198874 5 8 -0.007248979 -0.007969527 -0.004214719 6 15 0.011253062 -0.006969763 -0.008437077 7 7 -0.029485337 -0.016563623 0.000061841 8 8 0.003498088 0.008490390 0.007937119 9 8 -0.002477213 0.003325033 -0.006958227 10 6 -0.000861202 -0.000418375 0.003168381 11 1 -0.000030424 -0.000237872 -0.000206815 12 1 0.000202059 0.000224060 0.000375402 13 1 -0.000266049 0.000356678 -0.000160673 14 6 0.010861988 0.012699909 -0.004058449 15 7 0.001904332 -0.005827622 0.010052199 16 7 0.004642806 0.000722578 -0.003106750 17 6 -0.001235746 0.006698852 -0.003006023 18 6 -0.005646878 0.004260680 -0.002812808 19 6 0.010371644 0.002975713 0.008861824 20 6 0.004561913 -0.004771396 0.000781576 21 1 -0.000203856 0.001380922 0.002750292 22 1 -0.000219129 -0.000866912 -0.001068465 23 1 0.000429021 -0.000905778 -0.000997331 24 1 -0.000529536 -0.003705945 -0.004312185 25 1 0.001781310 -0.001142790 0.005483052 26 1 -0.000080865 0.000760908 0.000489948 27 1 0.001543778 0.001137875 0.001417182 28 1 0.000758807 0.000839892 -0.000660525 29 1 -0.004894163 -0.002510893 -0.002142681 30 1 0.000957871 0.004847617 -0.000651317 ------------------------------------------------------------------- Cartesian Forces: Max 0.029485337 RMS 0.005510888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032077308 RMS 0.006488010 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.67D-02 DEPred=-2.56D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 8.4853D-01 1.6193D+00 Trust test= 1.04D+00 RLast= 5.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.00962 0.01228 0.01504 0.01689 Eigenvalues --- 0.01787 0.01790 0.01849 0.02458 0.02829 Eigenvalues --- 0.02851 0.03521 0.04386 0.04760 0.05848 Eigenvalues --- 0.05991 0.06230 0.07109 0.07666 0.07688 Eigenvalues --- 0.07988 0.08113 0.08303 0.08563 0.10153 Eigenvalues --- 0.10234 0.10400 0.10692 0.10769 0.13356 Eigenvalues --- 0.14456 0.15798 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16038 0.18077 0.19109 Eigenvalues --- 0.21532 0.21926 0.22425 0.22982 0.23471 Eigenvalues --- 0.24963 0.25001 0.25664 0.27486 0.30815 Eigenvalues --- 0.31287 0.32117 0.33369 0.33638 0.33730 Eigenvalues --- 0.33820 0.33874 0.33929 0.33985 0.33994 Eigenvalues --- 0.34107 0.34350 0.34952 0.35114 0.35159 Eigenvalues --- 0.35640 0.36196 0.37447 0.40386 0.43138 Eigenvalues --- 0.43286 0.43641 0.43781 0.46875 0.47063 Eigenvalues --- 0.51211 0.63256 0.75024 1.66839 RFO step: Lambda=-1.51077871D-02 EMin= 8.10123817D-03 Quartic linear search produced a step of 0.46021. Iteration 1 RMS(Cart)= 0.17089284 RMS(Int)= 0.00715503 Iteration 2 RMS(Cart)= 0.01272108 RMS(Int)= 0.00211387 Iteration 3 RMS(Cart)= 0.00005614 RMS(Int)= 0.00211346 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00211346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 -0.00124 0.00534 -0.00243 0.00291 2.04743 R2 2.04535 -0.00107 0.00230 -0.00178 0.00052 2.04587 R3 2.04654 -0.00041 0.00194 0.00055 0.00249 2.04903 R4 2.66769 0.00307 -0.00727 0.00742 0.00016 2.66785 R5 3.00998 0.00199 0.00319 -0.00105 0.00214 3.01212 R6 2.99695 -0.00387 -0.03172 -0.02831 -0.06003 2.93692 R7 2.74135 0.00582 -0.02166 0.06904 0.04738 2.78873 R8 3.04403 -0.00593 -0.00629 -0.01139 -0.01768 3.02635 R9 2.40403 -0.02698 -0.01671 -0.02613 -0.04285 2.36119 R10 2.65115 0.00083 -0.00266 0.00137 -0.00129 2.64986 R11 2.05063 -0.00003 0.00044 -0.00037 0.00006 2.05069 R12 2.04562 -0.00042 0.00065 -0.00162 -0.00097 2.04465 R13 2.04315 -0.00041 0.00205 -0.00093 0.00112 2.04427 R14 2.60080 -0.00572 0.00711 -0.01779 -0.01015 2.59065 R15 2.60341 -0.02066 -0.01359 -0.02608 -0.03937 2.56404 R16 2.73072 -0.00035 -0.00908 -0.00514 -0.01422 2.71651 R17 2.72242 0.00654 -0.00283 0.01161 0.00761 2.73003 R18 2.74140 -0.00372 0.00229 -0.01278 -0.01048 2.73092 R19 2.75708 0.00154 -0.01071 -0.00431 -0.01604 2.74104 R20 2.05216 -0.00294 0.01209 -0.00882 0.00326 2.05542 R21 2.04275 -0.00078 0.00473 -0.00087 0.00386 2.04661 R22 2.05202 -0.00051 0.00166 -0.00016 0.00149 2.05352 R23 2.86092 0.00051 0.01785 -0.00104 0.01816 2.87908 R24 2.06311 -0.00061 0.00043 -0.00160 -0.00117 2.06194 R25 2.04790 -0.00202 0.00881 -0.00404 0.00477 2.05266 R26 2.04130 -0.00045 0.00490 0.00171 0.00661 2.04792 R27 2.04283 0.00106 0.01459 -0.00577 0.00882 2.05165 R28 2.05277 -0.00094 0.00377 -0.00357 0.00020 2.05296 R29 2.05628 0.00038 -0.00364 0.00241 -0.00123 2.05504 R30 2.04259 -0.00072 0.00488 -0.00138 0.00350 2.04609 A1 1.92106 -0.00046 0.00567 -0.00585 -0.00024 1.92082 A2 1.91790 -0.00096 0.00426 -0.01008 -0.00586 1.91204 A3 1.86064 0.00090 -0.00742 0.01007 0.00260 1.86324 A4 1.91081 0.00001 0.00824 -0.00447 0.00374 1.91455 A5 1.92512 0.00012 -0.00619 0.00498 -0.00125 1.92387 A6 1.92789 0.00040 -0.00464 0.00557 0.00088 1.92877 A7 2.08626 -0.00017 -0.00564 -0.00230 -0.00795 2.07831 A8 1.92412 -0.01847 -0.01550 -0.04338 -0.05853 1.86559 A9 1.97382 -0.00040 0.01009 -0.01313 -0.00312 1.97069 A10 1.78924 0.00179 0.03584 -0.04037 -0.00539 1.78385 A11 1.97009 0.01549 -0.00541 0.06835 0.06270 2.03279 A12 1.84899 0.00352 -0.02460 0.02063 -0.00465 1.84434 A13 1.94538 -0.00327 0.00242 -0.00070 0.00037 1.94575 A14 2.91638 -0.02225 0.01091 0.03339 0.04431 2.96069 A15 2.14549 0.00470 0.00181 0.02016 0.02197 2.16747 A16 1.94173 0.00044 -0.00349 0.00657 0.00307 1.94480 A17 1.93998 -0.00017 -0.00338 0.00001 -0.00339 1.93660 A18 1.86800 -0.00028 0.00138 -0.00241 -0.00103 1.86696 A19 1.90722 -0.00005 0.00153 -0.00153 -0.00001 1.90721 A20 1.90098 -0.00001 0.00254 -0.00196 0.00058 1.90156 A21 1.90495 0.00005 0.00166 -0.00085 0.00081 1.90577 A22 2.08315 0.02555 0.04163 0.04467 0.08128 2.16443 A23 2.34448 -0.03208 -0.04558 -0.04833 -0.09792 2.24656 A24 1.85399 0.00658 0.01633 0.00371 0.01773 1.87172 A25 2.13169 0.00274 0.01838 -0.01510 0.00129 2.13299 A26 1.91057 -0.00521 -0.01860 0.01035 -0.00757 1.90300 A27 2.17739 0.00206 -0.00137 -0.00289 -0.00279 2.17459 A28 2.30397 -0.02636 -0.02112 -0.06286 -0.08484 2.21913 A29 1.88561 0.00430 0.00472 0.02316 0.02840 1.91402 A30 2.09289 0.02201 0.01608 0.03869 0.05409 2.14698 A31 1.88779 0.00014 -0.00480 0.00459 -0.00027 1.88751 A32 1.91784 -0.00007 -0.00412 -0.00029 -0.00448 1.91337 A33 1.95411 0.00128 -0.00098 0.00779 0.00679 1.96091 A34 1.91172 -0.00101 -0.00403 -0.00892 -0.01307 1.89866 A35 1.91328 -0.00072 0.00410 -0.00759 -0.00350 1.90978 A36 1.87900 0.00033 0.00992 0.00393 0.01382 1.89282 A37 1.70656 0.00041 0.01217 0.01728 0.02671 1.73327 A38 1.91221 0.00018 0.01038 0.01740 0.02880 1.94101 A39 1.99816 -0.00028 -0.02290 -0.01663 -0.03886 1.95930 A40 1.92006 -0.00078 -0.00057 -0.00723 -0.00662 1.91344 A41 2.01477 0.00055 0.00069 -0.00520 -0.00487 2.00990 A42 1.90380 -0.00007 0.00180 -0.00296 -0.00137 1.90242 A43 1.87412 0.00186 0.00719 0.00585 0.01306 1.88719 A44 1.94015 -0.00132 -0.00130 -0.00711 -0.00841 1.93174 A45 1.96466 -0.00079 -0.00136 -0.00564 -0.00702 1.95764 A46 1.89129 0.00056 -0.00921 0.00374 -0.00544 1.88585 A47 1.88993 0.00023 -0.00407 0.00659 0.00253 1.89246 A48 1.90157 -0.00042 0.00813 -0.00255 0.00553 1.90711 A49 1.75241 -0.00451 -0.00394 -0.00228 -0.00781 1.74460 A50 1.90416 0.00032 0.00937 0.01100 0.02119 1.92535 A51 1.97204 0.00258 -0.01533 -0.00090 -0.01602 1.95601 A52 1.88847 0.00186 -0.00119 0.01732 0.01701 1.90548 A53 2.03143 0.00081 0.01774 -0.02002 -0.00262 2.02880 A54 1.90736 -0.00116 -0.00587 -0.00263 -0.00871 1.89865 D1 3.13865 0.00001 -0.00103 -0.00227 -0.00329 3.13536 D2 1.05332 -0.00003 0.00014 -0.00397 -0.00385 1.04946 D3 -1.06147 -0.00039 -0.00302 -0.00531 -0.00830 -1.06977 D4 -3.13878 -0.00132 0.00839 0.00784 0.01627 -3.12251 D5 -0.91482 0.00406 -0.00357 0.05380 0.04992 -0.86491 D6 1.18198 0.00106 0.02397 0.02124 0.04548 1.22745 D7 -0.42656 0.00134 -0.00809 0.02408 0.01517 -0.41139 D8 -2.65257 0.00471 -0.00433 0.02312 0.01972 -2.63286 D9 1.49706 -0.00298 0.01389 -0.03129 -0.01750 1.47955 D10 1.46700 -0.00746 -0.02130 -0.04777 -0.06965 1.39735 D11 -0.55052 0.01091 -0.01111 0.00947 -0.00133 -0.55185 D12 -2.69977 -0.00849 0.01108 -0.08768 -0.07634 -2.77611 D13 -2.88076 0.00147 0.09387 0.06702 0.15864 -2.72212 D14 0.33028 -0.00050 -0.01565 0.06512 0.05173 0.38201 D15 -1.06065 0.00038 0.00432 0.01152 0.01583 -1.04482 D16 1.06908 0.00051 0.00140 0.01417 0.01558 1.08467 D17 -3.13546 0.00031 0.00236 0.01167 0.01403 -3.12143 D18 0.02201 -0.00170 -0.06977 -0.06561 -0.14631 -0.12430 D19 -2.76018 -0.00086 -0.06438 -0.04498 -0.12182 -2.88200 D20 3.11188 -0.00195 -0.00061 -0.06670 -0.06398 3.04790 D21 0.32970 -0.00111 0.00478 -0.04606 -0.03950 0.29020 D22 0.06361 0.00167 0.07469 -0.01508 0.05177 0.11538 D23 -3.03638 0.00236 0.09127 0.01317 0.09273 -2.94365 D24 -3.01496 -0.00091 -0.02919 -0.01833 -0.04377 -3.05873 D25 0.16824 -0.00022 -0.01261 0.00993 -0.00282 0.16542 D26 3.04554 0.00058 -0.00001 -0.00198 -0.00267 3.04287 D27 0.95938 0.00177 0.01036 0.00624 0.01584 0.97522 D28 -1.12773 0.00058 0.00128 -0.00352 -0.00297 -1.13070 D29 -0.51152 -0.00184 -0.00887 -0.02371 -0.03181 -0.54333 D30 -2.59768 -0.00065 0.00149 -0.01548 -0.01330 -2.61098 D31 1.59840 -0.00184 -0.00759 -0.02524 -0.03211 1.56629 D32 -0.65372 0.00218 0.00808 0.05989 0.06571 -0.58800 D33 1.34511 0.00156 0.01567 0.06515 0.08087 1.42598 D34 -2.79326 0.00140 0.00975 0.06276 0.07280 -2.72046 D35 2.85883 0.00293 0.00908 0.08416 0.08992 2.94875 D36 -1.42553 0.00231 0.01668 0.08942 0.10508 -1.32045 D37 0.71928 0.00215 0.01076 0.08703 0.09701 0.81629 D38 2.97621 0.00016 0.01585 0.02624 0.04067 3.01688 D39 0.91030 -0.00090 0.02334 0.02216 0.04413 0.95443 D40 -1.22858 0.00119 0.01471 0.03484 0.04812 -1.18047 D41 -0.21102 -0.00111 -0.00239 -0.00543 -0.00642 -0.21745 D42 -2.27694 -0.00218 0.00510 -0.00951 -0.00296 -2.27990 D43 1.86737 -0.00008 -0.00353 0.00317 0.00102 1.86839 D44 -0.56094 0.00094 0.01962 0.02809 0.04600 -0.51494 D45 1.42101 0.00105 0.01982 0.05022 0.06896 1.48997 D46 -2.73684 0.00153 0.00876 0.05411 0.06200 -2.67484 D47 2.61631 0.00283 0.03397 0.05511 0.08881 2.70512 D48 -1.68492 0.00295 0.03417 0.07725 0.11176 -1.57316 D49 0.44041 0.00342 0.02311 0.08114 0.10481 0.54522 D50 0.69917 -0.00343 -0.00908 -0.05796 -0.06555 0.63362 D51 -1.29473 -0.00244 -0.01732 -0.07519 -0.09164 -1.38637 D52 2.83379 -0.00299 -0.02117 -0.07131 -0.09198 2.74181 D53 -1.29341 -0.00358 -0.02584 -0.08295 -0.10800 -1.40141 D54 2.99587 -0.00258 -0.03407 -0.10018 -0.13409 2.86178 D55 0.84121 -0.00313 -0.03793 -0.09630 -0.13443 0.70678 D56 2.82645 -0.00326 -0.02831 -0.06911 -0.09718 2.72927 D57 0.83255 -0.00227 -0.03654 -0.08634 -0.12327 0.70927 D58 -1.32211 -0.00282 -0.04040 -0.08246 -0.12361 -1.44573 Item Value Threshold Converged? Maximum Force 0.032077 0.000450 NO RMS Force 0.006488 0.000300 NO Maximum Displacement 0.588928 0.001800 NO RMS Displacement 0.177454 0.001200 NO Predicted change in Energy=-1.289246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017688 0.795764 0.297102 2 1 0 1.023724 0.998321 0.677733 3 1 0 2.502758 1.721438 0.014407 4 1 0 2.603143 0.294496 1.059783 5 8 0 1.859301 -0.036957 -0.831867 6 15 0 3.153534 -0.511480 -1.632150 7 7 0 2.656062 -1.380337 -2.820846 8 8 0 4.062651 0.601880 -1.966388 9 8 0 3.832001 -1.533957 -0.603096 10 6 0 3.419502 -2.862234 -0.424729 11 1 0 2.384743 -2.916130 -0.102260 12 1 0 3.539186 -3.430561 -1.337617 13 1 0 4.049828 -3.287996 0.344468 14 6 0 2.072745 -2.111784 -3.649065 15 7 0 2.715878 -2.836582 -4.618830 16 7 0 0.747581 -2.382448 -3.757076 17 6 0 4.125564 -2.703321 -4.866762 18 6 0 1.748737 -3.275743 -5.598037 19 6 0 -0.330528 -1.777286 -3.008821 20 6 0 0.547585 -3.480528 -4.683444 21 1 0 4.411484 -3.448483 -5.605705 22 1 0 4.675024 -2.890186 -3.952375 23 1 0 4.389471 -1.713919 -5.230491 24 1 0 1.530298 -2.486232 -6.318818 25 1 0 2.078153 -4.161810 -6.133060 26 1 0 -1.267900 -2.125218 -3.426804 27 1 0 -0.301709 -0.695934 -3.101344 28 1 0 -0.301938 -2.048009 -1.957102 29 1 0 0.649346 -4.432649 -4.167955 30 1 0 -0.425912 -3.442115 -5.155850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083455 0.000000 3 H 1.082627 1.774948 0.000000 4 H 1.084302 1.770847 1.771738 0.000000 5 O 1.411765 2.012184 2.054792 2.059491 0.000000 6 P 2.592498 3.485851 2.849664 2.863395 1.593946 7 N 3.855455 4.534601 4.205136 4.226955 2.528940 8 O 3.056608 4.047669 2.758664 3.373776 2.559297 9 O 3.087019 3.992415 3.570126 2.760163 2.486944 10 C 3.983349 4.675368 4.695031 3.582619 3.253026 11 H 3.751316 4.217072 4.640536 3.421427 3.016298 12 H 4.780072 5.477608 5.426348 4.527665 3.820255 13 H 4.561681 5.257461 5.253266 3.929227 4.092851 14 C 4.901948 5.430873 5.319730 5.314579 3.505292 15 N 6.152056 6.754514 6.502911 6.485600 4.786723 16 N 5.305711 5.583314 5.843510 5.814746 3.910767 17 C 6.584241 7.352891 6.785117 6.813855 5.340957 18 C 7.169531 7.627488 7.552476 7.602841 5.763535 19 C 4.802482 4.809229 5.422959 5.426993 3.544464 20 C 6.727088 7.002073 7.276878 7.173617 5.330425 21 H 7.654216 8.410267 7.871275 7.855490 6.398568 22 H 6.221392 7.063313 6.459194 6.289406 5.080038 23 H 6.517526 7.320629 6.547543 6.840486 5.344329 24 H 7.401314 7.832654 7.665501 7.957839 6.017792 25 H 8.119617 8.609628 8.519639 8.477693 6.720488 26 H 5.761484 5.644046 6.391913 6.400738 4.568798 27 H 4.376551 4.348414 4.839072 5.170502 3.202302 28 H 4.306872 4.240267 5.095282 4.798794 3.159342 29 H 7.010377 7.288092 7.668120 7.313854 5.649388 30 H 7.325673 7.473260 7.872163 7.859487 5.959373 6 7 8 9 10 6 P 0.000000 7 N 1.554152 0.000000 8 O 1.475730 2.576388 0.000000 9 O 1.601477 2.514925 2.544320 0.000000 10 C 2.656059 2.918945 3.845834 1.402244 0.000000 11 H 2.951939 3.134164 4.320502 2.062957 1.085181 12 H 2.959140 2.680167 4.114602 2.054840 1.081982 13 H 3.524118 3.949805 4.524529 2.005487 1.081780 14 C 2.792315 1.249488 3.762326 3.564659 3.573971 15 N 3.810236 2.314514 4.546676 4.366770 4.252791 16 N 3.715433 2.350118 4.806503 4.492346 4.298127 17 C 4.026379 2.845258 4.397781 4.430851 4.500604 18 C 5.034170 3.482613 5.794742 5.685354 5.452116 19 C 3.954261 3.018712 5.103638 4.813873 4.681599 20 C 4.991654 3.510805 6.033584 5.588002 5.173669 21 H 5.098780 3.887695 5.456349 5.387700 5.307563 22 H 3.654671 2.763370 4.063702 3.710488 3.744517 23 H 3.990170 2.987034 4.015482 4.664327 5.035356 24 H 5.338483 3.837467 5.907021 6.234913 6.200868 25 H 5.894026 4.363638 6.632656 6.368838 6.006094 26 H 5.037262 4.039741 6.163169 5.859343 5.614925 27 H 3.759156 3.048851 4.692556 4.902151 5.069964 28 H 3.795630 3.153031 5.106039 4.380301 4.106123 29 H 5.298757 3.893356 6.468696 5.589269 4.914439 30 H 5.815283 4.381979 6.831820 6.519084 6.124294 11 12 13 14 15 11 H 0.000000 12 H 1.767338 0.000000 13 H 1.763620 1.763658 0.000000 14 C 3.650224 3.038488 4.608756 0.000000 15 N 4.529391 3.434677 5.159217 1.370911 0.000000 16 N 4.040148 3.839971 5.342988 1.356829 2.196144 17 C 5.077029 3.650696 5.244473 2.459018 1.437513 18 C 5.544131 4.623944 6.372483 2.293093 1.444670 19 C 4.137362 4.527795 5.719643 2.509486 3.604833 20 C 4.967992 4.488511 6.130471 2.295542 2.262816 21 H 5.888886 4.356352 5.963313 3.329400 2.055098 22 H 4.479893 2.901567 4.360273 2.733087 2.070095 23 H 5.635866 4.338699 5.802864 2.833095 2.106042 24 H 6.289713 5.453417 7.168699 2.749917 2.101976 25 H 6.165733 5.066124 6.827109 3.220694 2.110880 26 H 5.001993 5.401545 6.622142 3.348057 4.218702 27 H 4.597913 5.034023 6.126033 2.818272 3.998870 28 H 3.378214 4.129097 5.076678 2.916492 4.100471 29 H 4.673468 4.167273 5.765021 2.771592 2.649769 30 H 5.806480 5.504638 7.092918 3.206785 3.244365 16 17 18 19 20 16 N 0.000000 17 C 3.570033 0.000000 18 C 2.278031 2.551811 0.000000 19 C 1.445138 4.915917 3.643179 0.000000 20 C 1.450494 3.666005 1.523543 2.544892 0.000000 21 H 4.240053 1.087682 2.668356 5.658921 3.972570 22 H 3.964941 1.083018 3.379352 5.213866 4.233051 23 H 3.985128 1.086675 3.089962 5.217109 4.263832 24 H 2.680660 2.981778 1.091132 3.862817 2.151464 25 H 3.252976 2.814710 1.086223 4.609617 2.215439 26 H 2.058497 5.612231 3.890766 1.083712 2.590751 27 H 2.091728 5.171755 4.134394 1.085686 3.313352 28 H 2.110272 5.338383 4.355343 1.086380 3.194799 29 H 2.093273 3.944996 2.142948 3.058544 1.087483 30 H 2.111054 4.620100 2.225378 2.718545 1.082746 21 22 23 24 25 21 H 0.000000 22 H 1.764836 0.000000 23 H 1.774819 1.760319 0.000000 24 H 3.120207 3.956329 3.155281 0.000000 25 H 2.496272 3.621623 3.485541 1.772630 0.000000 26 H 6.225274 6.014960 5.952167 4.040295 4.761050 27 H 6.005209 5.505167 5.251355 4.112609 5.183372 28 H 6.122906 5.427756 5.730272 4.751179 5.250868 29 H 4.146010 4.316451 4.744366 3.031638 2.444684 30 H 4.858273 5.269965 5.116654 2.468393 2.782668 26 27 28 29 30 26 H 0.000000 27 H 1.755649 0.000000 28 H 1.760416 1.771271 0.000000 29 H 3.090206 4.000650 3.388114 0.000000 30 H 2.330829 3.431899 3.491546 1.764447 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.531763 1.270856 -0.342570 2 1 0 3.706860 2.337525 -0.268847 3 1 0 3.921020 0.894657 -1.280139 4 1 0 4.018146 0.765290 0.484198 5 8 0 2.133802 1.082874 -0.283847 6 15 0 1.546446 -0.395996 -0.376702 7 7 0 -0.001410 -0.271967 -0.312305 8 8 0 2.098277 -1.163243 -1.510101 9 8 0 1.988882 -1.024894 1.028099 10 6 0 1.315862 -0.802241 2.237958 11 1 0 1.295784 0.252550 2.492183 12 1 0 0.302225 -1.177864 2.191782 13 1 0 1.859125 -1.338146 3.004716 14 6 0 -1.205317 0.024016 -0.156667 15 7 0 -2.222286 -0.894577 -0.119841 16 7 0 -1.759862 1.246148 0.042982 17 6 0 -2.008352 -2.286537 -0.408152 18 6 0 -3.483289 -0.208099 -0.280119 19 6 0 -1.091536 2.526472 -0.007365 20 6 0 -3.147771 1.094084 0.436074 21 1 0 -2.936857 -2.819094 -0.214982 22 1 0 -1.238733 -2.679209 0.244860 23 1 0 -1.703678 -2.453212 -1.437839 24 1 0 -3.691330 -0.004990 -1.331801 25 1 0 -4.312878 -0.767301 0.142911 26 1 0 -1.843624 3.302744 0.071363 27 1 0 -0.575613 2.652701 -0.954257 28 1 0 -0.382783 2.651125 0.806485 29 1 0 -3.221286 0.940237 1.510106 30 1 0 -3.744015 1.956504 0.165775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0178044 0.4244783 0.3683172 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1172.7760412495 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.06D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.031172 0.001048 0.017743 Ang= -4.11 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.10311186 A.U. after 13 cycles NFock= 13 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 -0.001520368 0.003221137 0.001197596 2 1 0.002091834 -0.000043941 -0.000260118 3 1 -0.000544386 -0.001111118 0.001009937 4 1 -0.000650848 0.000878221 -0.000521258 5 8 -0.005216656 -0.001560155 0.000569677 6 15 0.029140786 0.029160529 0.001711042 7 7 -0.003579558 -0.006922035 -0.010678086 8 8 -0.018142194 -0.020007636 0.012133054 9 8 0.003895470 0.002002678 -0.001125347 10 6 -0.000936147 0.000349816 0.002415843 11 1 0.000117956 0.000269064 -0.000300838 12 1 0.000060239 -0.000417632 -0.000155303 13 1 -0.000564017 0.000401095 -0.000632399 14 6 -0.003308894 -0.010146956 -0.004431233 15 7 -0.005527879 0.000763656 0.007759608 16 7 -0.006167494 0.001398953 -0.005877906 17 6 0.004469402 0.001438329 -0.003713080 18 6 -0.003976702 -0.001024777 -0.005423341 19 6 0.002648649 0.001891864 0.005228166 20 6 0.003630283 -0.003066069 -0.000768425 21 1 -0.000139186 0.002923980 0.002775893 22 1 -0.000295272 0.001016738 -0.001961313 23 1 0.000514125 -0.001234944 -0.000316426 24 1 0.001947485 -0.002052636 -0.001850421 25 1 -0.001642460 0.001178454 0.004140519 26 1 0.001901916 0.000177118 0.000427569 27 1 0.001635224 -0.002635343 0.002524999 28 1 0.000228493 0.001928808 -0.001291342 29 1 -0.003210318 -0.001571882 0.000051167 30 1 0.003140517 0.002794685 -0.002638236 ------------------------------------------------------------------- Cartesian Forces: Max 0.029160529 RMS 0.006142815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029019133 RMS 0.004060136 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.23D-02 DEPred=-1.29D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7939D+00 Trust test= 9.51D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00900 0.01173 0.01502 0.01694 Eigenvalues --- 0.01784 0.01788 0.01807 0.02661 0.02771 Eigenvalues --- 0.02851 0.03523 0.04445 0.04816 0.05780 Eigenvalues --- 0.06014 0.06228 0.07188 0.07621 0.07636 Eigenvalues --- 0.08037 0.08204 0.08316 0.08546 0.10135 Eigenvalues --- 0.10236 0.10395 0.10699 0.10761 0.13519 Eigenvalues --- 0.14408 0.15663 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16036 0.16614 0.18878 Eigenvalues --- 0.21491 0.21956 0.22293 0.22670 0.23707 Eigenvalues --- 0.24920 0.25021 0.25374 0.27499 0.31279 Eigenvalues --- 0.31850 0.32797 0.33630 0.33678 0.33774 Eigenvalues --- 0.33843 0.33881 0.33932 0.33993 0.34020 Eigenvalues --- 0.34120 0.34557 0.35026 0.35154 0.35178 Eigenvalues --- 0.35641 0.36371 0.39617 0.42174 0.43212 Eigenvalues --- 0.43478 0.43667 0.46689 0.46918 0.48814 Eigenvalues --- 0.50890 0.61083 0.80622 1.56349 RFO step: Lambda=-8.18447177D-03 EMin= 8.11335893D-03 Quartic linear search produced a step of 0.17451. Iteration 1 RMS(Cart)= 0.08106936 RMS(Int)= 0.00400757 Iteration 2 RMS(Cart)= 0.00460598 RMS(Int)= 0.00036777 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00036742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 -0.00202 0.00051 -0.00360 -0.00309 2.04434 R2 2.04587 -0.00146 0.00009 -0.00357 -0.00348 2.04239 R3 2.04903 -0.00112 0.00043 -0.00239 -0.00196 2.04708 R4 2.66785 0.00281 0.00003 0.00438 0.00441 2.67226 R5 3.01212 0.00616 0.00037 0.01107 0.01144 3.02356 R6 2.93692 0.02209 -0.01048 0.01767 0.00719 2.94411 R7 2.78873 -0.02902 0.00827 -0.07097 -0.06270 2.72602 R8 3.02635 -0.00044 -0.00308 -0.00423 -0.00732 3.01904 R9 2.36119 0.00913 -0.00748 0.01087 0.00340 2.36459 R10 2.64986 -0.00001 -0.00022 -0.00082 -0.00105 2.64881 R11 2.05069 -0.00022 0.00001 -0.00077 -0.00076 2.04993 R12 2.04465 0.00036 -0.00017 0.00118 0.00101 2.04566 R13 2.04427 -0.00094 0.00020 -0.00189 -0.00170 2.04257 R14 2.59065 -0.00388 -0.00177 -0.00485 -0.00648 2.58417 R15 2.56404 -0.00225 -0.00687 -0.00025 -0.00684 2.55719 R16 2.71651 0.00540 -0.00248 0.00876 0.00628 2.72279 R17 2.73003 0.00444 0.00133 0.00851 0.00980 2.73983 R18 2.73092 -0.00065 -0.00183 -0.00252 -0.00435 2.72656 R19 2.74104 0.00317 -0.00280 0.00283 0.00016 2.74120 R20 2.05542 -0.00393 0.00057 -0.00758 -0.00701 2.04841 R21 2.04661 -0.00198 0.00067 -0.00375 -0.00308 2.04353 R22 2.05352 -0.00089 0.00026 -0.00178 -0.00152 2.05200 R23 2.87908 -0.00153 0.00317 0.00099 0.00370 2.88278 R24 2.06194 -0.00065 -0.00020 -0.00197 -0.00218 2.05976 R25 2.05266 -0.00350 0.00083 -0.00705 -0.00621 2.04645 R26 2.04792 -0.00187 0.00115 -0.00234 -0.00119 2.04673 R27 2.05165 -0.00280 0.00154 -0.00711 -0.00557 2.04608 R28 2.05296 -0.00172 0.00003 -0.00439 -0.00436 2.04860 R29 2.05504 0.00110 -0.00022 0.00199 0.00178 2.05682 R30 2.04609 -0.00157 0.00061 -0.00252 -0.00191 2.04418 A1 1.92082 -0.00052 -0.00004 -0.00034 -0.00039 1.92044 A2 1.91204 -0.00055 -0.00102 -0.00224 -0.00327 1.90878 A3 1.86324 0.00071 0.00045 0.00244 0.00289 1.86612 A4 1.91455 -0.00065 0.00065 -0.00233 -0.00168 1.91287 A5 1.92387 0.00071 -0.00022 0.00240 0.00218 1.92605 A6 1.92877 0.00032 0.00015 0.00017 0.00033 1.92910 A7 2.07831 0.00200 -0.00139 0.00451 0.00312 2.08143 A8 1.86559 -0.00633 -0.01021 -0.01885 -0.02903 1.83656 A9 1.97069 -0.00179 -0.00054 -0.00977 -0.01013 1.96056 A10 1.78385 0.00163 -0.00094 0.01577 0.01484 1.79869 A11 2.03279 0.00561 0.01094 0.01619 0.02702 2.05981 A12 1.84434 0.00492 -0.00081 0.01033 0.00940 1.85373 A13 1.94575 -0.00420 0.00006 -0.01269 -0.01282 1.93293 A14 2.96069 -0.00919 0.00773 0.04976 0.05749 3.01819 A15 2.16747 -0.00035 0.00383 0.00315 0.00699 2.17445 A16 1.94480 -0.00049 0.00054 -0.00390 -0.00336 1.94144 A17 1.93660 0.00044 -0.00059 0.00127 0.00068 1.93727 A18 1.86696 0.00000 -0.00018 0.00118 0.00100 1.86796 A19 1.90721 -0.00005 -0.00000 -0.00093 -0.00093 1.90628 A20 1.90156 0.00019 0.00010 0.00187 0.00197 1.90353 A21 1.90577 -0.00009 0.00014 0.00065 0.00079 1.90656 A22 2.16443 0.00584 0.01418 0.01096 0.02493 2.18937 A23 2.24656 -0.00668 -0.01709 -0.01526 -0.03256 2.21400 A24 1.87172 0.00090 0.00309 0.00577 0.00810 1.87982 A25 2.13299 0.00058 0.00023 -0.00296 -0.00260 2.13039 A26 1.90300 0.00053 -0.00132 0.00965 0.00732 1.91032 A27 2.17459 -0.00144 -0.00049 -0.01785 -0.01813 2.15647 A28 2.21913 -0.01185 -0.01481 -0.04036 -0.05507 2.16406 A29 1.91402 0.00057 0.00496 0.01156 0.01584 1.92986 A30 2.14698 0.01124 0.00944 0.02605 0.03506 2.18204 A31 1.88751 0.00097 -0.00005 0.00684 0.00678 1.89429 A32 1.91337 0.00094 -0.00078 0.00368 0.00288 1.91624 A33 1.96091 0.00073 0.00119 0.00144 0.00262 1.96353 A34 1.89866 -0.00071 -0.00228 -0.00416 -0.00645 1.89221 A35 1.90978 -0.00109 -0.00061 -0.00699 -0.00761 1.90217 A36 1.89282 -0.00088 0.00241 -0.00105 0.00134 1.89416 A37 1.73327 -0.00035 0.00466 0.01894 0.02195 1.75522 A38 1.94101 -0.00089 0.00503 -0.00327 0.00209 1.94309 A39 1.95930 0.00107 -0.00678 -0.00811 -0.01440 1.94490 A40 1.91344 0.00103 -0.00116 0.00754 0.00653 1.91997 A41 2.00990 -0.00068 -0.00085 -0.01104 -0.01132 1.99858 A42 1.90242 -0.00021 -0.00024 -0.00251 -0.00296 1.89946 A43 1.88719 -0.00026 0.00228 0.00465 0.00693 1.89411 A44 1.93174 -0.00038 -0.00147 -0.00419 -0.00569 1.92605 A45 1.95764 0.00065 -0.00122 -0.00034 -0.00160 1.95604 A46 1.88585 0.00136 -0.00095 0.00840 0.00745 1.89330 A47 1.89246 0.00043 0.00044 0.00514 0.00557 1.89803 A48 1.90711 -0.00172 0.00097 -0.01283 -0.01193 1.89518 A49 1.74460 -0.00053 -0.00136 0.00933 0.00687 1.75147 A50 1.92535 -0.00048 0.00370 0.00167 0.00556 1.93091 A51 1.95601 0.00160 -0.00280 -0.00358 -0.00625 1.94976 A52 1.90548 0.00122 0.00297 0.01529 0.01796 1.92344 A53 2.02880 -0.00199 -0.00046 -0.02249 -0.02224 2.00656 A54 1.89865 0.00017 -0.00152 0.00119 -0.00033 1.89832 D1 3.13536 -0.00001 -0.00057 -0.00323 -0.00380 3.13156 D2 1.04946 -0.00021 -0.00067 -0.00559 -0.00627 1.04319 D3 -1.06977 -0.00007 -0.00145 -0.00437 -0.00582 -1.07559 D4 -3.12251 0.00203 0.00284 0.04162 0.04429 -3.07823 D5 -0.86491 0.00303 0.00871 0.04066 0.04956 -0.81535 D6 1.22745 -0.00185 0.00794 0.03037 0.03829 1.26574 D7 -0.41139 -0.00084 0.00265 -0.00354 -0.00110 -0.41249 D8 -2.63286 0.00274 0.00344 0.01351 0.01736 -2.61549 D9 1.47955 0.00050 -0.00305 0.01088 0.00763 1.48718 D10 1.39735 -0.00199 -0.01215 -0.04925 -0.06138 1.33598 D11 -0.55185 0.00262 -0.00023 -0.03830 -0.03863 -0.59048 D12 -2.77611 -0.00518 -0.01332 -0.05770 -0.07095 -2.84706 D13 -2.72212 -0.00106 0.02768 0.01752 0.04501 -2.67711 D14 0.38201 0.00155 0.00903 0.07567 0.08489 0.46689 D15 -1.04482 0.00027 0.00276 0.01124 0.01400 -1.03082 D16 1.08467 0.00018 0.00272 0.00823 0.01095 1.09562 D17 -3.12143 0.00032 0.00245 0.01045 0.01290 -3.10853 D18 -0.12430 -0.00027 -0.02553 -0.02436 -0.05002 -0.17432 D19 -2.88200 0.00088 -0.02126 0.00756 -0.01363 -2.89563 D20 3.04790 -0.00223 -0.01117 -0.07143 -0.08265 2.96525 D21 0.29020 -0.00107 -0.00689 -0.03951 -0.04626 0.24394 D22 0.11538 -0.00230 0.00904 -0.09243 -0.08246 0.03292 D23 -2.94365 -0.00251 0.01618 -0.05703 -0.04161 -2.98527 D24 -3.05873 0.00008 -0.00764 -0.04179 -0.04788 -3.10661 D25 0.16542 -0.00013 -0.00049 -0.00639 -0.00703 0.15839 D26 3.04287 0.00017 -0.00047 -0.00206 -0.00253 3.04034 D27 0.97522 -0.00008 0.00276 -0.00313 -0.00037 0.97484 D28 -1.13070 -0.00009 -0.00052 -0.00528 -0.00581 -1.13651 D29 -0.54333 -0.00064 -0.00555 -0.03226 -0.03780 -0.58113 D30 -2.61098 -0.00088 -0.00232 -0.03333 -0.03564 -2.64662 D31 1.56629 -0.00090 -0.00560 -0.03548 -0.04108 1.52521 D32 -0.58800 0.00110 0.01147 0.06434 0.07577 -0.51223 D33 1.42598 0.00177 0.01411 0.08130 0.09539 1.52137 D34 -2.72046 0.00162 0.01270 0.06982 0.08283 -2.63763 D35 2.94875 0.00173 0.01569 0.09294 0.10849 3.05723 D36 -1.32045 0.00240 0.01834 0.10990 0.12811 -1.19235 D37 0.81629 0.00225 0.01693 0.09842 0.11555 0.93184 D38 3.01688 -0.00004 0.00710 0.01614 0.02286 3.03974 D39 0.95443 -0.00131 0.00770 0.00555 0.01291 0.96734 D40 -1.18047 0.00072 0.00840 0.02535 0.03335 -1.14712 D41 -0.21745 -0.00046 -0.00112 -0.02484 -0.02559 -0.24304 D42 -2.27990 -0.00173 -0.00052 -0.03543 -0.03554 -2.31544 D43 1.86839 0.00030 0.00018 -0.01563 -0.01510 1.85329 D44 -0.51494 0.00050 0.00803 0.04589 0.05383 -0.46111 D45 1.48997 0.00143 0.01203 0.06830 0.07970 1.56967 D46 -2.67484 0.00240 0.01082 0.06856 0.07890 -2.59594 D47 2.70512 0.00157 0.01550 0.08327 0.10031 2.80543 D48 -1.57316 0.00251 0.01950 0.10568 0.12618 -1.44698 D49 0.54522 0.00348 0.01829 0.10593 0.12538 0.67059 D50 0.63362 -0.00207 -0.01144 -0.06493 -0.07611 0.55751 D51 -1.38637 -0.00173 -0.01599 -0.07674 -0.09247 -1.47885 D52 2.74181 -0.00147 -0.01605 -0.07418 -0.09002 2.65179 D53 -1.40141 -0.00128 -0.01885 -0.07310 -0.09180 -1.49321 D54 2.86178 -0.00093 -0.02340 -0.08491 -0.10816 2.75362 D55 0.70678 -0.00068 -0.02346 -0.08235 -0.10571 0.60107 D56 2.72927 -0.00133 -0.01696 -0.06766 -0.08473 2.64454 D57 0.70927 -0.00098 -0.02151 -0.07946 -0.10109 0.60819 D58 -1.44573 -0.00072 -0.02157 -0.07691 -0.09864 -1.54436 Item Value Threshold Converged? Maximum Force 0.029019 0.000450 NO RMS Force 0.004060 0.000300 NO Maximum Displacement 0.344869 0.001800 NO RMS Displacement 0.082012 0.001200 NO Predicted change in Energy=-5.375997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968962 0.779722 0.292176 2 1 0 0.976194 0.943574 0.689535 3 1 0 2.398299 1.717807 -0.029954 4 1 0 2.594251 0.338082 1.058617 5 8 0 1.832727 -0.101491 -0.805355 6 15 0 3.135564 -0.534202 -1.627170 7 7 0 2.606727 -1.414818 -2.798528 8 8 0 3.977558 0.591165 -1.952046 9 8 0 3.881766 -1.528277 -0.623506 10 6 0 3.494123 -2.853314 -0.381139 11 1 0 2.479139 -2.902588 -0.001505 12 1 0 3.567186 -3.449726 -1.281579 13 1 0 4.169421 -3.249361 0.364129 14 6 0 2.058669 -2.149208 -3.650595 15 7 0 2.710452 -2.873365 -4.610171 16 7 0 0.731993 -2.372023 -3.797078 17 6 0 4.116156 -2.701083 -4.875365 18 6 0 1.757008 -3.326312 -5.604084 19 6 0 -0.285362 -1.744919 -2.988684 20 6 0 0.496584 -3.438224 -4.752052 21 1 0 4.424773 -3.448544 -5.597209 22 1 0 4.681439 -2.850740 -3.965715 23 1 0 4.347383 -1.715051 -5.267019 24 1 0 1.613924 -2.579865 -6.385364 25 1 0 2.073746 -4.255196 -6.061903 26 1 0 -1.255991 -2.018870 -3.383524 27 1 0 -0.189192 -0.667305 -3.031435 28 1 0 -0.230672 -2.055818 -1.951589 29 1 0 0.466849 -4.403356 -4.249759 30 1 0 -0.431676 -3.296693 -5.289128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081818 0.000000 3 H 1.080788 1.771859 0.000000 4 H 1.083266 1.766622 1.768340 0.000000 5 O 1.414097 2.015069 2.056930 2.060954 0.000000 6 P 2.602162 3.494828 2.857657 2.875300 1.600001 7 N 3.843852 4.515222 4.185903 4.236788 2.509311 8 O 3.017705 4.013767 2.730901 3.322902 2.528828 9 O 3.134351 4.034411 3.618016 2.823212 2.503467 10 C 3.997302 4.680029 4.713737 3.614924 3.242334 11 H 3.729067 4.186805 4.621190 3.411605 2.984991 12 H 4.787406 5.468053 5.443919 4.557478 3.800765 13 H 4.591373 5.280463 5.288188 3.979097 4.091077 14 C 4.912445 5.438178 5.308313 5.352582 3.512774 15 N 6.158560 6.757482 6.492665 6.516291 4.788561 16 N 5.309010 5.584130 5.804697 5.864336 3.913737 17 C 6.590139 7.356018 6.779059 6.838484 5.341995 18 C 7.188208 7.645341 7.544887 7.649859 5.782129 19 C 4.713792 4.727453 5.286454 5.386252 3.457468 20 C 6.738189 7.002930 7.245646 7.240480 5.338116 21 H 7.654679 8.408719 7.860796 7.873332 6.394008 22 H 6.218314 7.056700 6.447834 6.306255 5.065709 23 H 6.541058 7.342598 6.558224 6.877681 5.369685 24 H 7.483476 7.929408 7.712099 8.055328 6.109559 25 H 8.107756 8.591492 8.495087 8.489460 6.703928 26 H 5.634112 5.508950 6.209913 6.333420 4.456847 27 H 4.218756 4.218847 4.625231 5.048453 3.060022 28 H 4.232394 4.174734 4.984417 4.772031 3.064452 29 H 7.053355 7.296966 7.681529 7.428723 5.677639 30 H 7.316500 7.463670 7.798261 7.915914 5.953240 6 7 8 9 10 6 P 0.000000 7 N 1.557957 0.000000 8 O 1.442550 2.572873 0.000000 9 O 1.597605 2.523751 2.503244 0.000000 10 C 2.656960 2.949663 3.816530 1.401690 0.000000 11 H 2.946681 3.170659 4.272725 2.059850 1.084777 12 H 2.967491 2.713754 4.116640 2.055234 1.082515 13 H 3.522246 3.976173 4.488999 2.005068 1.080881 14 C 2.803960 1.251285 3.751912 3.587828 3.639456 15 N 3.814538 2.328126 4.546884 4.367464 4.301077 16 N 3.723337 2.329801 4.766373 4.550224 4.419235 17 C 4.025880 2.871604 4.404986 4.416868 4.539623 18 C 5.050955 3.499569 5.797832 5.705584 5.524532 19 C 3.875860 2.917072 4.970352 4.796453 4.723594 20 C 5.016218 3.516125 6.016077 5.670295 5.332189 21 H 5.090841 3.908190 5.459530 5.359105 5.331772 22 H 3.636602 2.780041 4.049324 3.682221 3.776098 23 H 4.013903 3.035371 4.055176 4.670536 5.088765 24 H 5.398197 3.899793 5.941086 6.280761 6.297670 25 H 5.885585 4.359064 6.633448 6.346746 6.021115 26 H 4.957295 3.953188 6.020917 5.852772 5.681038 27 H 3.611603 2.903478 4.484488 4.807504 5.036816 28 H 3.708383 3.029690 4.971491 4.353649 4.120244 29 H 5.382412 3.951773 6.523021 5.751300 5.151042 30 H 5.810894 4.356196 6.759652 6.595538 6.300543 11 12 13 14 15 11 H 0.000000 12 H 1.766860 0.000000 13 H 1.763800 1.763856 0.000000 14 C 3.749698 3.095029 4.667292 0.000000 15 N 4.614560 3.485069 5.197463 1.367484 0.000000 16 N 4.211934 3.940494 5.468205 1.353209 2.196990 17 C 5.145381 3.711756 5.268372 2.457210 1.440837 18 C 5.664796 4.687859 6.437796 2.300586 1.449855 19 C 4.231537 4.545624 5.774928 2.469020 3.588526 20 C 5.175435 4.633887 6.300849 2.305402 2.289194 21 H 5.949409 4.400013 5.970128 3.328067 2.060090 22 H 4.535171 2.967310 4.378197 2.733197 2.073794 23 H 5.711937 4.416054 5.839144 2.835406 2.110138 24 H 6.450303 5.533580 7.248064 2.803966 2.107089 25 H 6.222726 5.072537 6.833552 3.201534 2.102945 26 H 5.115683 5.452390 6.707764 3.327955 4.238808 27 H 4.614863 4.991416 6.098718 2.762657 3.970774 28 H 3.444260 4.100685 5.113503 2.852443 4.048044 29 H 4.934499 4.396770 6.027330 2.823840 2.739439 30 H 6.048729 5.663459 7.289146 3.194266 3.242400 16 17 18 19 20 16 N 0.000000 17 C 3.567008 0.000000 18 C 2.286175 2.547061 0.000000 19 C 1.442835 4.883358 3.675922 0.000000 20 C 1.450578 3.695928 1.525501 2.566746 0.000000 21 H 4.246881 1.083974 2.670573 5.647311 4.018093 22 H 3.981925 1.081390 3.385663 5.181365 4.298427 23 H 3.957699 1.085872 3.069172 5.162754 4.250078 24 H 2.742303 2.925056 1.089979 3.980183 2.157067 25 H 3.236677 2.827468 1.082934 4.616444 2.206942 26 H 2.061025 5.617025 3.964651 1.083082 2.637982 27 H 2.083472 5.106110 4.180495 1.082741 3.332987 28 H 2.105360 5.278234 4.348075 1.084074 3.206640 29 H 2.097984 4.075114 2.158409 3.037008 1.088422 30 H 2.106029 4.605294 2.211428 2.778750 1.081734 21 22 23 24 25 21 H 0.000000 22 H 1.756422 0.000000 23 H 1.766356 1.759197 0.000000 24 H 3.045762 3.916340 3.077401 0.000000 25 H 2.528627 3.628575 3.500514 1.767144 0.000000 26 H 6.262224 6.023622 5.919262 4.190724 4.823071 27 H 5.967174 5.418793 5.164894 4.261215 5.213213 28 H 6.074818 5.368188 5.662755 4.830686 5.200221 29 H 4.288642 4.500451 4.829114 3.033432 2.426507 30 H 4.868580 5.300400 5.034033 2.429003 2.791604 26 27 28 29 30 26 H 0.000000 27 H 1.757485 0.000000 28 H 1.761557 1.759476 0.000000 29 H 3.066645 3.984066 3.358431 0.000000 30 H 2.437960 3.474141 3.566419 1.764183 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.516675 1.307004 -0.325014 2 1 0 3.689803 2.363869 -0.172063 3 1 0 3.856813 1.014616 -1.308333 4 1 0 4.053285 0.742472 0.427859 5 8 0 2.123637 1.096339 -0.203623 6 15 0 1.536603 -0.379989 -0.392959 7 7 0 -0.009743 -0.222105 -0.287524 8 8 0 2.072651 -1.037557 -1.559668 9 8 0 2.000671 -1.126763 0.940950 10 6 0 1.399712 -0.960158 2.196269 11 1 0 1.439694 0.075442 2.516701 12 1 0 0.368293 -1.288368 2.179180 13 1 0 1.955325 -1.568029 2.896334 14 6 0 -1.223497 0.033460 -0.122596 15 7 0 -2.232886 -0.888959 -0.105561 16 7 0 -1.777584 1.253411 0.066822 17 6 0 -2.021224 -2.261560 -0.489196 18 6 0 -3.508748 -0.210859 -0.225721 19 6 0 -1.029868 2.487383 0.069311 20 6 0 -3.176964 1.127253 0.427372 21 1 0 -2.931791 -2.817388 -0.297038 22 1 0 -1.227182 -2.690088 0.106846 23 1 0 -1.759295 -2.364272 -1.537987 24 1 0 -3.780119 -0.058833 -1.270374 25 1 0 -4.299501 -0.765814 0.263647 26 1 0 -1.727958 3.312600 0.138257 27 1 0 -0.468016 2.589137 -0.850632 28 1 0 -0.339952 2.543979 0.903595 29 1 0 -3.289834 1.056561 1.507616 30 1 0 -3.759308 1.966228 0.070800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0225794 0.4236418 0.3666049 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1173.4861170766 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.08D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999768 -0.021144 -0.003895 0.001132 Ang= -2.47 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.10850537 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000820955 0.000243843 -0.000978081 2 1 0.000688708 0.000010639 -0.000265810 3 1 0.000065400 -0.000039856 0.000400045 4 1 0.000016326 0.000418611 0.000128337 5 8 -0.002908104 -0.001664578 0.003600560 6 15 -0.003642466 -0.002170287 0.009769735 7 7 0.001674226 -0.009191496 -0.009269999 8 8 0.010047602 0.014014291 -0.001602026 9 8 0.003063514 -0.000006014 0.000296256 10 6 -0.001947966 0.000663173 0.001525135 11 1 -0.000014908 -0.000122569 -0.000104384 12 1 0.000091625 -0.000209961 -0.000151883 13 1 -0.000210644 0.000082431 -0.000197250 14 6 -0.003883609 -0.002843009 -0.005093078 15 7 -0.003651545 -0.002001715 0.005101096 16 7 -0.003406260 0.001569287 -0.004662503 17 6 0.002658355 0.001179675 -0.001922655 18 6 -0.000189074 0.001800327 -0.002552788 19 6 -0.000799892 -0.000647380 0.002934201 20 6 0.002381225 -0.001485325 0.003467390 21 1 -0.000510920 0.000571750 0.000858926 22 1 -0.000358714 0.001152355 -0.000553762 23 1 -0.000140521 -0.000144294 -0.000116742 24 1 0.001752085 -0.000984980 -0.000913271 25 1 -0.001637604 -0.000315275 0.001744645 26 1 0.001126761 -0.000192645 -0.000060871 27 1 0.000960178 -0.001059983 0.001286828 28 1 -0.000143931 0.000435800 0.000013111 29 1 -0.002182244 -0.000439075 -0.000562867 30 1 0.001923353 0.001376262 -0.002118296 ------------------------------------------------------------------- Cartesian Forces: Max 0.014014291 RMS 0.003061917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017183415 RMS 0.002358850 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.39D-03 DEPred=-5.38D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.4000D+00 1.5808D+00 Trust test= 1.00D+00 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.00858 0.01070 0.01498 0.01699 Eigenvalues --- 0.01784 0.01788 0.01810 0.02632 0.02746 Eigenvalues --- 0.02850 0.03542 0.04474 0.04795 0.05713 Eigenvalues --- 0.06004 0.06220 0.07232 0.07577 0.07591 Eigenvalues --- 0.07998 0.08188 0.08301 0.08540 0.10252 Eigenvalues --- 0.10297 0.10382 0.10694 0.10741 0.13623 Eigenvalues --- 0.14606 0.15786 0.15990 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16023 0.16053 0.17001 0.19348 Eigenvalues --- 0.21369 0.21900 0.22356 0.22613 0.23882 Eigenvalues --- 0.24752 0.25000 0.25350 0.27488 0.31277 Eigenvalues --- 0.31724 0.32896 0.33629 0.33696 0.33755 Eigenvalues --- 0.33836 0.33866 0.33934 0.33993 0.34058 Eigenvalues --- 0.34104 0.34291 0.34985 0.35120 0.35159 Eigenvalues --- 0.35642 0.36367 0.39650 0.41937 0.43322 Eigenvalues --- 0.43432 0.43711 0.46759 0.46917 0.50829 Eigenvalues --- 0.54580 0.72414 0.80375 1.47714 RFO step: Lambda=-4.07862860D-03 EMin= 7.41288890D-03 Quartic linear search produced a step of 0.30010. Iteration 1 RMS(Cart)= 0.07148723 RMS(Int)= 0.00261230 Iteration 2 RMS(Cart)= 0.00362231 RMS(Int)= 0.00030823 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00030821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04434 -0.00073 -0.00093 -0.00204 -0.00297 2.04137 R2 2.04239 -0.00013 -0.00104 -0.00045 -0.00149 2.04090 R3 2.04708 -0.00007 -0.00059 -0.00028 -0.00086 2.04621 R4 2.67226 -0.00017 0.00132 -0.00116 0.00016 2.67242 R5 3.02356 0.00361 0.00343 0.01033 0.01376 3.03732 R6 2.94411 0.01718 0.00216 0.01750 0.01966 2.96377 R7 2.72602 0.01716 -0.01882 0.04183 0.02302 2.74904 R8 3.01904 0.00106 -0.00220 0.00232 0.00012 3.01916 R9 2.36459 0.00601 0.00102 0.01272 0.01374 2.37833 R10 2.64881 0.00037 -0.00031 0.00040 0.00009 2.64890 R11 2.04993 -0.00002 -0.00023 -0.00012 -0.00035 2.04958 R12 2.04566 0.00025 0.00030 0.00116 0.00146 2.04712 R13 2.04257 -0.00030 -0.00051 -0.00090 -0.00141 2.04116 R14 2.58417 -0.00285 -0.00194 -0.00516 -0.00681 2.57736 R15 2.55719 0.00103 -0.00205 0.00681 0.00489 2.56208 R16 2.72279 0.00226 0.00189 0.00631 0.00820 2.73098 R17 2.73983 0.00023 0.00294 -0.00034 0.00276 2.74259 R18 2.72656 0.00090 -0.00131 0.00357 0.00226 2.72882 R19 2.74120 0.00013 0.00005 -0.00037 -0.00048 2.74072 R20 2.04841 -0.00111 -0.00210 -0.00287 -0.00498 2.04344 R21 2.04353 -0.00081 -0.00092 -0.00255 -0.00348 2.04006 R22 2.05200 -0.00012 -0.00046 -0.00035 -0.00080 2.05120 R23 2.88278 -0.00048 0.00111 0.00053 0.00126 2.88404 R24 2.05976 -0.00025 -0.00065 -0.00096 -0.00162 2.05815 R25 2.04645 -0.00095 -0.00186 -0.00286 -0.00473 2.04172 R26 2.04673 -0.00094 -0.00036 -0.00277 -0.00313 2.04360 R27 2.04608 -0.00102 -0.00167 -0.00325 -0.00492 2.04117 R28 2.04860 -0.00012 -0.00131 -0.00035 -0.00166 2.04695 R29 2.05682 0.00019 0.00053 0.00030 0.00083 2.05765 R30 2.04418 -0.00042 -0.00057 -0.00098 -0.00156 2.04262 A1 1.92044 -0.00022 -0.00012 -0.00055 -0.00066 1.91977 A2 1.90878 -0.00015 -0.00098 0.00015 -0.00083 1.90795 A3 1.86612 -0.00001 0.00087 -0.00156 -0.00069 1.86543 A4 1.91287 -0.00050 -0.00050 -0.00247 -0.00297 1.90990 A5 1.92605 0.00037 0.00065 0.00167 0.00232 1.92836 A6 1.92910 0.00051 0.00010 0.00279 0.00289 1.93199 A7 2.08143 0.00021 0.00094 0.00075 0.00169 2.08312 A8 1.83656 -0.00128 -0.00871 -0.00408 -0.01275 1.82381 A9 1.96056 0.00041 -0.00304 0.00030 -0.00271 1.95785 A10 1.79869 -0.00252 0.00445 -0.00952 -0.00504 1.79365 A11 2.05981 0.00173 0.00811 0.01022 0.01829 2.07810 A12 1.85373 0.00193 0.00282 0.00663 0.00940 1.86313 A13 1.93293 -0.00079 -0.00385 -0.00576 -0.00975 1.92319 A14 3.01819 -0.00485 0.01725 -0.00115 0.01611 3.03429 A15 2.17445 -0.00236 0.00210 -0.01157 -0.00947 2.16498 A16 1.94144 0.00018 -0.00101 -0.00000 -0.00101 1.94042 A17 1.93727 0.00003 0.00020 -0.00023 -0.00003 1.93724 A18 1.86796 0.00001 0.00030 0.00059 0.00089 1.86885 A19 1.90628 -0.00009 -0.00028 -0.00049 -0.00077 1.90551 A20 1.90353 -0.00002 0.00059 0.00072 0.00132 1.90484 A21 1.90656 -0.00010 0.00024 -0.00055 -0.00031 1.90624 A22 2.18937 -0.00056 0.00748 -0.00886 -0.00127 2.18809 A23 2.21400 0.00045 -0.00977 0.00377 -0.00590 2.20810 A24 1.87982 0.00011 0.00243 0.00511 0.00717 1.88699 A25 2.13039 -0.00001 -0.00078 -0.00574 -0.00689 2.12350 A26 1.91032 0.00109 0.00220 0.00488 0.00598 1.91630 A27 2.15647 -0.00144 -0.00544 -0.01642 -0.02208 2.13439 A28 2.16406 -0.00189 -0.01653 -0.01158 -0.02802 2.13604 A29 1.92986 -0.00070 0.00475 0.00173 0.00521 1.93506 A30 2.18204 0.00254 0.01052 0.00494 0.01498 2.19702 A31 1.89429 -0.00024 0.00203 -0.00096 0.00107 1.89536 A32 1.91624 0.00035 0.00086 0.00250 0.00336 1.91961 A33 1.96353 -0.00028 0.00079 -0.00365 -0.00286 1.96066 A34 1.89221 0.00035 -0.00194 0.00407 0.00212 1.89433 A35 1.90217 0.00017 -0.00228 0.00103 -0.00126 1.90091 A36 1.89416 -0.00033 0.00040 -0.00269 -0.00229 1.89187 A37 1.75522 -0.00067 0.00659 0.00644 0.01186 1.76707 A38 1.94309 -0.00060 0.00063 -0.00528 -0.00460 1.93849 A39 1.94490 0.00112 -0.00432 0.00181 -0.00210 1.94280 A40 1.91997 0.00128 0.00196 0.01530 0.01754 1.93751 A41 1.99858 -0.00101 -0.00340 -0.01680 -0.01987 1.97871 A42 1.89946 -0.00015 -0.00089 -0.00101 -0.00201 1.89745 A43 1.89411 -0.00074 0.00208 -0.00305 -0.00097 1.89314 A44 1.92605 -0.00009 -0.00171 -0.00081 -0.00254 1.92351 A45 1.95604 0.00046 -0.00048 0.00211 0.00160 1.95764 A46 1.89330 0.00095 0.00224 0.00895 0.01119 1.90449 A47 1.89803 0.00021 0.00167 0.00136 0.00302 1.90106 A48 1.89518 -0.00076 -0.00358 -0.00817 -0.01178 1.88339 A49 1.75147 0.00053 0.00206 0.01406 0.01493 1.76640 A50 1.93091 0.00005 0.00167 0.00748 0.00923 1.94013 A51 1.94976 0.00047 -0.00188 -0.00153 -0.00300 1.94676 A52 1.92344 0.00023 0.00539 0.00290 0.00800 1.93143 A53 2.00656 -0.00146 -0.00667 -0.01948 -0.02550 1.98107 A54 1.89832 0.00022 -0.00010 -0.00175 -0.00198 1.89634 D1 3.13156 -0.00012 -0.00114 -0.00441 -0.00555 3.12602 D2 1.04319 -0.00006 -0.00188 -0.00375 -0.00563 1.03757 D3 -1.07559 -0.00002 -0.00175 -0.00361 -0.00535 -1.08095 D4 -3.07823 0.00046 0.01329 0.02702 0.04025 -3.03798 D5 -0.81535 0.00200 0.01487 0.03726 0.05218 -0.76317 D6 1.26574 -0.00024 0.01149 0.02483 0.03632 1.30206 D7 -0.41249 0.00158 -0.00033 0.01327 0.01290 -0.39959 D8 -2.61549 0.00086 0.00521 0.00894 0.01434 -2.60115 D9 1.48718 -0.00098 0.00229 0.00362 0.00576 1.49294 D10 1.33598 -0.00156 -0.01842 -0.05285 -0.07130 1.26467 D11 -0.59048 0.00015 -0.01159 -0.04694 -0.05857 -0.64905 D12 -2.84706 -0.00291 -0.02129 -0.06079 -0.08200 -2.92907 D13 -2.67711 0.00004 0.01351 0.02560 0.03899 -2.63812 D14 0.46689 0.00041 0.02547 0.01208 0.03768 0.50457 D15 -1.03082 0.00016 0.00420 0.00811 0.01232 -1.01850 D16 1.09562 0.00018 0.00329 0.00732 0.01060 1.10622 D17 -3.10853 0.00009 0.00387 0.00688 0.01075 -3.09778 D18 -0.17432 -0.00053 -0.01501 -0.04330 -0.05826 -0.23258 D19 -2.89563 0.00065 -0.00409 0.00034 -0.00319 -2.89882 D20 2.96525 -0.00084 -0.02480 -0.03194 -0.05716 2.90809 D21 0.24394 0.00034 -0.01388 0.01170 -0.00209 0.24185 D22 0.03292 -0.00125 -0.02475 -0.07479 -0.09856 -0.06564 D23 -2.98527 -0.00101 -0.01249 -0.03360 -0.04632 -3.03159 D24 -3.10661 -0.00093 -0.01437 -0.08634 -0.09968 3.07690 D25 0.15839 -0.00069 -0.00211 -0.04514 -0.04744 0.11094 D26 3.04034 0.00010 -0.00076 -0.00202 -0.00289 3.03745 D27 0.97484 -0.00038 -0.00011 -0.00781 -0.00804 0.96680 D28 -1.13651 -0.00002 -0.00174 -0.00370 -0.00556 -1.14207 D29 -0.58113 -0.00058 -0.01134 -0.04627 -0.05749 -0.63862 D30 -2.64662 -0.00106 -0.01070 -0.05206 -0.06264 -2.70926 D31 1.52521 -0.00070 -0.01233 -0.04795 -0.06016 1.46505 D32 -0.51223 0.00010 0.02274 0.02381 0.04651 -0.46573 D33 1.52137 0.00097 0.02863 0.04264 0.07112 1.59249 D34 -2.63763 0.00115 0.02486 0.03891 0.06389 -2.57373 D35 3.05723 0.00087 0.03256 0.06501 0.09750 -3.12845 D36 -1.19235 0.00175 0.03844 0.08384 0.12212 -1.07023 D37 0.93184 0.00192 0.03467 0.08011 0.11489 1.04673 D38 3.03974 0.00007 0.00686 -0.00814 -0.00150 3.03824 D39 0.96734 -0.00059 0.00387 -0.01671 -0.01304 0.95430 D40 -1.14712 0.00013 0.01001 -0.00716 0.00262 -1.14450 D41 -0.24304 -0.00050 -0.00768 -0.05575 -0.06321 -0.30625 D42 -2.31544 -0.00116 -0.01067 -0.06431 -0.07475 -2.39019 D43 1.85329 -0.00043 -0.00453 -0.05477 -0.05909 1.79420 D44 -0.46111 0.00069 0.01615 0.05733 0.07346 -0.38766 D45 1.56967 0.00124 0.02392 0.07074 0.09422 1.66389 D46 -2.59594 0.00187 0.02368 0.07266 0.09606 -2.49988 D47 2.80543 0.00132 0.03010 0.10046 0.13165 2.93708 D48 -1.44698 0.00186 0.03787 0.11387 0.15242 -1.29457 D49 0.67059 0.00250 0.03762 0.11579 0.15426 0.82485 D50 0.55751 -0.00067 -0.02284 -0.04525 -0.06798 0.48953 D51 -1.47885 -0.00108 -0.02775 -0.06195 -0.08950 -1.56834 D52 2.65179 -0.00046 -0.02701 -0.04739 -0.07436 2.57743 D53 -1.49321 -0.00016 -0.02755 -0.04863 -0.07619 -1.56940 D54 2.75362 -0.00057 -0.03246 -0.06534 -0.09771 2.65591 D55 0.60107 0.00005 -0.03172 -0.05078 -0.08257 0.51850 D56 2.64454 -0.00023 -0.02543 -0.04697 -0.07252 2.57202 D57 0.60819 -0.00064 -0.03034 -0.06367 -0.09404 0.51415 D58 -1.54436 -0.00002 -0.02960 -0.04911 -0.07890 -1.62326 Item Value Threshold Converged? Maximum Force 0.017183 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.276906 0.001800 NO RMS Displacement 0.071527 0.001200 NO Predicted change in Energy=-2.744996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960459 0.775357 0.286133 2 1 0 0.970814 0.911254 0.697311 3 1 0 2.347326 1.720465 -0.065298 4 1 0 2.615643 0.380543 1.052508 5 8 0 1.837766 -0.138673 -0.785969 6 15 0 3.143908 -0.540736 -1.631957 7 7 0 2.595229 -1.427163 -2.803686 8 8 0 3.971123 0.613766 -1.946730 9 8 0 3.920596 -1.521003 -0.637782 10 6 0 3.505500 -2.826172 -0.339298 11 1 0 2.505735 -2.832874 0.081133 12 1 0 3.523719 -3.451138 -1.223945 13 1 0 4.198651 -3.220703 0.389108 14 6 0 2.048002 -2.163320 -3.665419 15 7 0 2.705410 -2.903679 -4.603425 16 7 0 0.716773 -2.361327 -3.829134 17 6 0 4.108180 -2.699481 -4.884617 18 6 0 1.769720 -3.357288 -5.615868 19 6 0 -0.265996 -1.781969 -2.943847 20 6 0 0.465334 -3.386174 -4.824076 21 1 0 4.435265 -3.461546 -5.578569 22 1 0 4.683954 -2.792586 -3.976186 23 1 0 4.304561 -1.723025 -5.316083 24 1 0 1.710531 -2.647939 -6.440192 25 1 0 2.053952 -4.322696 -6.008977 26 1 0 -1.250170 -1.994865 -3.338260 27 1 0 -0.131725 -0.711740 -2.886558 28 1 0 -0.196422 -2.180682 -1.939107 29 1 0 0.320317 -4.359448 -4.357890 30 1 0 -0.406153 -3.155157 -5.420322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080246 0.000000 3 H 1.080000 1.769514 0.000000 4 H 1.082809 1.764449 1.765468 0.000000 5 O 1.414181 2.013473 2.058013 2.062687 0.000000 6 P 2.609927 3.500871 2.863912 2.886896 1.607282 7 N 3.847208 4.512638 4.179449 4.258926 2.511003 8 O 3.009080 4.010151 2.720531 3.299568 2.542586 9 O 3.157376 4.049637 3.648291 2.859346 2.504192 10 C 3.968542 4.633308 4.699825 3.607214 3.194292 11 H 3.654954 4.093184 4.558447 3.358824 2.908052 12 H 4.752618 5.407311 5.428798 4.548475 3.742551 13 H 4.581333 5.252332 5.296134 3.989359 4.056291 14 C 4.925267 5.444884 5.304174 5.390018 3.526277 15 N 6.164255 6.757243 6.488878 6.540929 4.792810 16 N 5.321744 5.591335 5.786726 5.912190 3.931624 17 C 6.589678 7.351081 6.772176 6.853004 5.339609 18 C 7.207548 7.662567 7.544935 7.691177 5.804484 19 C 4.682925 4.694804 5.232833 5.380628 3.432590 20 C 6.757808 7.014921 7.229497 7.303850 5.360610 21 H 7.646616 8.397051 7.849133 7.876792 6.384160 22 H 6.189912 7.024771 6.412683 6.295588 5.032050 23 H 6.566701 7.363030 6.577169 6.916387 5.396034 24 H 7.551481 8.009930 7.754207 8.132126 6.187312 25 H 8.101067 8.575647 8.481344 8.502971 6.695714 26 H 5.578395 5.446479 6.120290 6.313947 4.415312 27 H 4.081012 4.085807 4.474464 4.925176 2.935945 28 H 4.282755 4.227671 5.020036 4.839147 3.104423 29 H 7.115001 7.332019 7.713654 7.550394 5.733778 30 H 7.322118 7.473765 7.747879 7.970568 5.967543 6 7 8 9 10 6 P 0.000000 7 N 1.568359 0.000000 8 O 1.454731 2.606310 0.000000 9 O 1.597671 2.540973 2.504623 0.000000 10 C 2.650459 2.976412 3.825417 1.401736 0.000000 11 H 2.931866 3.210329 4.258981 2.059048 1.084591 12 H 2.963304 2.730229 4.152834 2.055851 1.083289 13 H 3.518439 3.997710 4.495672 2.005193 1.080134 14 C 2.822899 1.258558 3.790052 3.617426 3.691443 15 N 3.821702 2.330515 4.586118 4.372047 4.339231 16 N 3.746081 2.335124 4.794311 4.599495 4.491328 17 C 4.021169 2.870206 4.430301 4.411304 4.586850 18 C 5.068817 3.509304 5.837638 5.725343 5.580072 19 C 3.858648 2.886545 4.968598 4.786815 4.700874 20 C 5.045880 3.529327 6.047247 5.739578 5.446966 21 H 5.076857 3.901848 5.478489 5.333101 5.358929 22 H 3.596941 2.757156 4.028654 3.653024 3.823197 23 H 4.039519 3.053112 4.113917 4.698377 5.159827 24 H 5.441874 3.936643 5.995014 6.310494 6.361963 25 H 5.886385 4.353272 6.674283 6.339052 6.040847 26 H 4.932939 3.923665 6.000268 5.852688 5.683418 27 H 3.511843 2.820457 4.412892 4.704594 4.918207 28 H 3.733841 3.018046 5.017712 4.367890 4.084149 29 H 5.475942 4.023564 6.623816 5.904065 5.352140 30 H 5.812903 4.340626 6.740265 6.653112 6.420752 11 12 13 14 15 11 H 0.000000 12 H 1.766853 0.000000 13 H 1.763866 1.763682 0.000000 14 C 3.833338 3.130018 4.709835 0.000000 15 N 4.689346 3.519975 5.220696 1.363881 0.000000 16 N 4.325844 3.981663 5.536747 1.355795 2.201897 17 C 5.219606 3.782472 5.300192 2.453210 1.445174 18 C 5.768236 4.730148 6.479051 2.303747 1.451316 19 C 4.235257 4.483986 5.754270 2.453708 3.583530 20 C 5.341391 4.724286 6.414229 2.311427 2.302049 21 H 6.012532 4.449019 5.977220 3.323335 2.062649 22 H 4.605225 3.058540 4.413003 2.727782 2.078558 23 H 5.796334 4.510175 5.899446 2.830302 2.111660 24 H 6.572231 5.580502 7.290963 2.836918 2.104495 25 H 6.285946 5.080979 6.837369 3.186723 2.100853 26 H 5.147944 5.420431 6.714582 3.318637 4.251259 27 H 4.501399 4.861158 5.981392 2.732201 3.975118 28 H 3.436332 3.995618 5.081230 2.831589 4.005240 29 H 5.177973 4.572573 6.234758 2.878783 2.805035 30 H 6.232894 5.756828 7.413366 3.175893 3.226823 16 17 18 19 20 16 N 0.000000 17 C 3.567917 0.000000 18 C 2.300664 2.536895 0.000000 19 C 1.444031 4.872559 3.710184 0.000000 20 C 1.450325 3.707497 1.526168 2.577514 0.000000 21 H 4.254197 1.081340 2.667845 5.644874 4.041694 22 H 3.993261 1.079551 3.391195 5.156460 4.343733 23 H 3.935819 1.085447 3.030860 5.149852 4.212814 24 H 2.808438 2.858529 1.089124 4.108648 2.169640 25 H 3.222845 2.849362 1.080433 4.607871 2.191979 26 H 2.060126 5.621354 4.020377 1.081427 2.662019 27 H 2.080754 5.091183 4.250123 1.080138 3.356047 28 H 2.106836 5.241639 4.332284 1.083197 3.195963 29 H 2.104577 4.169033 2.165086 2.997779 1.088862 30 H 2.103095 4.568787 2.193972 2.835175 1.080910 21 22 23 24 25 21 H 0.000000 22 H 1.754133 0.000000 23 H 1.763076 1.755911 0.000000 24 H 2.971283 3.864387 2.974571 0.000000 25 H 2.568557 3.659287 3.507653 1.763150 0.000000 26 H 6.284450 6.021390 5.902603 4.337539 4.844456 27 H 5.972081 5.357982 5.158094 4.446469 5.250303 28 H 6.028169 5.323738 5.645553 4.910658 5.120181 29 H 4.385098 4.652105 4.872685 3.032811 2.394354 30 H 4.853683 5.303411 4.924702 2.403696 2.785997 26 27 28 29 30 26 H 0.000000 27 H 1.761069 0.000000 28 H 1.761403 1.749182 0.000000 29 H 3.016177 3.959158 3.296142 0.000000 30 H 2.528562 3.530659 3.621111 1.762622 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.505198 1.324426 -0.349931 2 1 0 3.672964 2.376873 -0.173459 3 1 0 3.811148 1.064737 -1.352606 4 1 0 4.079063 0.745750 0.363012 5 8 0 2.120088 1.095231 -0.180086 6 15 0 1.534120 -0.385654 -0.396831 7 7 0 -0.020354 -0.213908 -0.279084 8 8 0 2.086697 -1.027138 -1.579793 9 8 0 2.013842 -1.151547 0.920676 10 6 0 1.467933 -0.939662 2.194235 11 1 0 1.565533 0.097894 2.494714 12 1 0 0.422047 -1.220694 2.219879 13 1 0 2.020188 -1.561425 2.883521 14 6 0 -1.242713 0.036077 -0.113812 15 7 0 -2.238709 -0.894197 -0.061350 16 7 0 -1.801786 1.261481 0.041114 17 6 0 -2.021432 -2.262367 -0.472969 18 6 0 -3.528427 -0.241260 -0.190260 19 6 0 -1.012209 2.468398 0.112832 20 6 0 -3.213612 1.149524 0.353616 21 1 0 -2.909840 -2.835786 -0.246653 22 1 0 -1.191809 -2.684784 0.073586 23 1 0 -1.810085 -2.345224 -1.534412 24 1 0 -3.839662 -0.191642 -1.232786 25 1 0 -4.289490 -0.760141 0.374435 26 1 0 -1.683269 3.316245 0.130644 27 1 0 -0.368323 2.544926 -0.751027 28 1 0 -0.387596 2.496148 0.997368 29 1 0 -3.382609 1.189043 1.428558 30 1 0 -3.787568 1.936079 -0.115716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0235188 0.4203483 0.3637536 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1170.8562891840 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.12D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001749 -0.002127 -0.001269 Ang= 0.35 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11150953 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000098403 -0.000230689 -0.001247462 2 1 -0.000473756 0.000072338 0.000176312 3 1 0.000259941 0.000315401 -0.000074305 4 1 0.000297687 -0.000063738 0.000276454 5 8 0.000796749 -0.001630232 0.000795069 6 15 -0.001950195 0.006908229 0.004570296 7 7 0.002753336 -0.008207939 -0.007036443 8 8 -0.001388300 -0.001457611 -0.000495304 9 8 0.002169943 -0.000267470 -0.001729380 10 6 -0.002255653 -0.000179258 0.000766822 11 1 0.000053244 -0.000090749 -0.000010465 12 1 0.000136744 0.000067569 0.000127620 13 1 0.000148416 -0.000014308 0.000185001 14 6 -0.002366707 0.002369890 0.002185140 15 7 0.000047773 -0.002194076 0.001242601 16 7 0.004060747 0.004062870 -0.002611724 17 6 -0.000007114 0.001770350 -0.000792430 18 6 0.001926258 0.003307879 0.000343012 19 6 -0.001271518 -0.002069431 0.000468350 20 6 -0.000799475 -0.001158270 0.004353752 21 1 -0.000191609 -0.000977088 -0.000227468 22 1 -0.000425340 0.000604048 0.000588356 23 1 -0.000316361 0.000317949 -0.000408956 24 1 0.000286393 -0.000572674 -0.000323817 25 1 -0.000292100 -0.001270458 0.000082833 26 1 -0.000366483 0.000246129 -0.000328547 27 1 0.000413077 0.000257289 -0.000113839 28 1 -0.000124594 -0.001233844 0.000484609 29 1 -0.001191154 0.000609937 -0.000190858 30 1 -0.000028350 0.000707955 -0.001055228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008207939 RMS 0.001940667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005044394 RMS 0.000953002 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.00D-03 DEPred=-2.74D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 2.6586D+00 1.5978D+00 Trust test= 1.09D+00 RLast= 5.33D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00881 0.01005 0.01499 0.01726 Eigenvalues --- 0.01782 0.01788 0.01825 0.02609 0.02742 Eigenvalues --- 0.02853 0.03554 0.04479 0.04784 0.05697 Eigenvalues --- 0.06019 0.06209 0.07276 0.07574 0.07597 Eigenvalues --- 0.07974 0.08191 0.08365 0.08532 0.10261 Eigenvalues --- 0.10350 0.10406 0.10689 0.10733 0.13524 Eigenvalues --- 0.14632 0.15804 0.15980 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16029 0.16085 0.17320 0.19144 Eigenvalues --- 0.21048 0.21654 0.22300 0.22624 0.23976 Eigenvalues --- 0.24863 0.25017 0.25662 0.27914 0.31278 Eigenvalues --- 0.31888 0.33026 0.33628 0.33692 0.33752 Eigenvalues --- 0.33821 0.33879 0.33937 0.33992 0.34079 Eigenvalues --- 0.34164 0.34821 0.35054 0.35159 0.35335 Eigenvalues --- 0.35643 0.36387 0.39655 0.42310 0.43377 Eigenvalues --- 0.43655 0.44085 0.46776 0.46973 0.50846 Eigenvalues --- 0.55673 0.78474 0.79825 1.45841 RFO step: Lambda=-1.68212109D-03 EMin= 5.54570797D-03 Quartic linear search produced a step of 0.49485. Iteration 1 RMS(Cart)= 0.07072393 RMS(Int)= 0.00274827 Iteration 2 RMS(Cart)= 0.00363777 RMS(Int)= 0.00029682 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00029679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04137 0.00051 -0.00147 0.00219 0.00072 2.04209 R2 2.04090 0.00039 -0.00074 0.00146 0.00072 2.04162 R3 2.04621 0.00040 -0.00043 0.00165 0.00122 2.04743 R4 2.67242 -0.00058 0.00008 -0.00137 -0.00129 2.67112 R5 3.03732 -0.00122 0.00681 -0.00444 0.00237 3.03970 R6 2.96377 0.00370 0.00973 0.00141 0.01114 2.97491 R7 2.74904 -0.00184 0.01139 -0.01356 -0.00217 2.74688 R8 3.01916 0.00001 0.00006 -0.00136 -0.00130 3.01786 R9 2.37833 -0.00504 0.00680 -0.00978 -0.00298 2.37535 R10 2.64890 0.00100 0.00004 0.00285 0.00290 2.65179 R11 2.04958 -0.00005 -0.00017 -0.00027 -0.00045 2.04913 R12 2.04712 -0.00014 0.00072 -0.00059 0.00013 2.04725 R13 2.04116 0.00023 -0.00070 0.00089 0.00019 2.04135 R14 2.57736 -0.00120 -0.00337 -0.00326 -0.00640 2.57096 R15 2.56208 -0.00200 0.00242 -0.00831 -0.00561 2.55647 R16 2.73098 -0.00051 0.00406 -0.00221 0.00185 2.73283 R17 2.74259 -0.00138 0.00137 -0.00351 -0.00228 2.74031 R18 2.72882 0.00011 0.00112 -0.00057 0.00055 2.72937 R19 2.74072 -0.00178 -0.00024 -0.00686 -0.00715 2.73357 R20 2.04344 0.00078 -0.00246 0.00333 0.00086 2.04430 R21 2.04006 0.00022 -0.00172 0.00101 -0.00071 2.03934 R22 2.05120 0.00039 -0.00040 0.00161 0.00122 2.05241 R23 2.88404 0.00112 0.00062 0.00636 0.00671 2.89075 R24 2.05815 -0.00014 -0.00080 -0.00074 -0.00154 2.05660 R25 2.04172 0.00103 -0.00234 0.00455 0.00221 2.04393 R26 2.04360 0.00040 -0.00155 0.00211 0.00056 2.04416 R27 2.04117 0.00030 -0.00243 0.00098 -0.00145 2.03971 R28 2.04695 0.00090 -0.00082 0.00341 0.00259 2.04954 R29 2.05765 -0.00047 0.00041 -0.00184 -0.00142 2.05623 R30 2.04262 0.00076 -0.00077 0.00320 0.00243 2.04505 A1 1.91977 0.00004 -0.00033 0.00048 0.00015 1.91992 A2 1.90795 0.00003 -0.00041 -0.00005 -0.00046 1.90749 A3 1.86543 0.00001 -0.00034 0.00068 0.00034 1.86577 A4 1.90990 -0.00014 -0.00147 -0.00135 -0.00282 1.90708 A5 1.92836 0.00001 0.00115 0.00002 0.00116 1.92953 A6 1.93199 0.00005 0.00143 0.00028 0.00171 1.93370 A7 2.08312 -0.00093 0.00083 -0.00543 -0.00460 2.07852 A8 1.82381 0.00133 -0.00631 0.00710 0.00080 1.82461 A9 1.95785 0.00069 -0.00134 0.00511 0.00377 1.96162 A10 1.79365 -0.00119 -0.00249 -0.00547 -0.00797 1.78568 A11 2.07810 -0.00164 0.00905 -0.00937 -0.00033 2.07778 A12 1.86313 -0.00048 0.00465 -0.00518 -0.00056 1.86257 A13 1.92319 0.00126 -0.00482 0.00770 0.00283 1.92601 A14 3.03429 -0.00354 0.00797 -0.00711 0.00086 3.03515 A15 2.16498 -0.00193 -0.00469 -0.00882 -0.01350 2.15148 A16 1.94042 0.00019 -0.00050 0.00184 0.00134 1.94176 A17 1.93724 -0.00004 -0.00002 -0.00039 -0.00041 1.93683 A18 1.86885 -0.00015 0.00044 -0.00162 -0.00118 1.86767 A19 1.90551 0.00004 -0.00038 0.00086 0.00047 1.90598 A20 1.90484 -0.00003 0.00065 -0.00028 0.00037 1.90521 A21 1.90624 -0.00002 -0.00016 -0.00048 -0.00064 1.90560 A22 2.18809 -0.00061 -0.00063 -0.00251 -0.00340 2.18470 A23 2.20810 0.00017 -0.00292 -0.00267 -0.00585 2.20225 A24 1.88699 0.00045 0.00355 0.00516 0.00904 1.89603 A25 2.12350 0.00016 -0.00341 -0.00638 -0.01078 2.11272 A26 1.91630 -0.00007 0.00296 -0.00081 0.00105 1.91736 A27 2.13439 -0.00035 -0.01092 -0.00858 -0.02010 2.11429 A28 2.13604 0.00259 -0.01387 0.00768 -0.00763 2.12841 A29 1.93506 0.00052 0.00258 0.00318 0.00430 1.93937 A30 2.19702 -0.00322 0.00741 -0.02099 -0.01507 2.18195 A31 1.89536 -0.00053 0.00053 -0.00361 -0.00309 1.89227 A32 1.91961 -0.00062 0.00166 -0.00580 -0.00415 1.91546 A33 1.96066 -0.00031 -0.00142 -0.00225 -0.00368 1.95698 A34 1.89433 0.00067 0.00105 0.00533 0.00638 1.90071 A35 1.90091 0.00050 -0.00062 0.00416 0.00354 1.90445 A36 1.89187 0.00033 -0.00113 0.00257 0.00142 1.89329 A37 1.76707 -0.00022 0.00587 0.00447 0.00963 1.77670 A38 1.93849 0.00003 -0.00228 0.00219 -0.00004 1.93845 A39 1.94280 0.00036 -0.00104 0.00119 0.00039 1.94320 A40 1.93751 -0.00000 0.00868 -0.00125 0.00762 1.94514 A41 1.97871 -0.00011 -0.00983 -0.00448 -0.01416 1.96456 A42 1.89745 -0.00005 -0.00099 -0.00166 -0.00271 1.89474 A43 1.89314 0.00013 -0.00048 0.00098 0.00050 1.89364 A44 1.92351 -0.00035 -0.00126 -0.00280 -0.00407 1.91944 A45 1.95764 -0.00061 0.00079 -0.00548 -0.00470 1.95294 A46 1.90449 0.00010 0.00554 0.00007 0.00561 1.91010 A47 1.90106 0.00007 0.00150 -0.00043 0.00107 1.90212 A48 1.88339 0.00068 -0.00583 0.00776 0.00191 1.88530 A49 1.76640 -0.00055 0.00739 -0.00159 0.00518 1.77158 A50 1.94013 -0.00003 0.00457 0.00105 0.00558 1.94572 A51 1.94676 0.00034 -0.00148 -0.00119 -0.00252 1.94424 A52 1.93143 0.00072 0.00396 0.00984 0.01374 1.94517 A53 1.98107 -0.00031 -0.01262 -0.00629 -0.01871 1.96236 A54 1.89634 -0.00017 -0.00098 -0.00155 -0.00254 1.89380 D1 3.12602 -0.00005 -0.00274 -0.00279 -0.00554 3.12048 D2 1.03757 -0.00011 -0.00278 -0.00379 -0.00657 1.03099 D3 -1.08095 0.00002 -0.00265 -0.00229 -0.00494 -1.08589 D4 -3.03798 0.00048 0.01992 0.02049 0.04041 -2.99756 D5 -0.76317 -0.00014 0.02582 0.01737 0.04320 -0.71997 D6 1.30206 0.00099 0.01797 0.02569 0.04365 1.34572 D7 -0.39959 0.00102 0.00639 0.01248 0.01886 -0.38073 D8 -2.60115 0.00010 0.00710 0.00612 0.01327 -2.58788 D9 1.49294 0.00005 0.00285 0.00734 0.01014 1.50308 D10 1.26467 -0.00115 -0.03529 -0.05547 -0.09077 1.17390 D11 -0.64905 -0.00197 -0.02898 -0.05929 -0.08828 -0.73733 D12 -2.92907 -0.00041 -0.04058 -0.04891 -0.08946 -3.01853 D13 -2.63812 0.00000 0.01929 0.00326 0.02258 -2.61554 D14 0.50457 0.00040 0.01864 0.02719 0.04582 0.55039 D15 -1.01850 0.00006 0.00609 0.00774 0.01384 -1.00466 D16 1.10622 0.00021 0.00525 0.00984 0.01509 1.12131 D17 -3.09778 0.00008 0.00532 0.00804 0.01336 -3.08442 D18 -0.23258 -0.00045 -0.02883 -0.03269 -0.06186 -0.29444 D19 -2.89882 0.00019 -0.00158 0.00144 -0.00011 -2.89892 D20 2.90809 -0.00078 -0.02829 -0.05293 -0.08167 2.82642 D21 0.24185 -0.00015 -0.00103 -0.01880 -0.01991 0.22194 D22 -0.06564 -0.00110 -0.04877 -0.07234 -0.12127 -0.18691 D23 -3.03159 -0.00004 -0.02292 -0.01151 -0.03459 -3.06618 D24 3.07690 -0.00076 -0.04933 -0.05180 -0.10122 2.97568 D25 0.11094 0.00030 -0.02348 0.00902 -0.01454 0.09641 D26 3.03745 -0.00012 -0.00143 -0.01741 -0.01914 3.01831 D27 0.96680 -0.00025 -0.00398 -0.01834 -0.02262 0.94419 D28 -1.14207 -0.00004 -0.00275 -0.01606 -0.01911 -1.16118 D29 -0.63862 -0.00073 -0.02845 -0.05362 -0.08177 -0.72039 D30 -2.70926 -0.00087 -0.03100 -0.05455 -0.08525 -2.79451 D31 1.46505 -0.00066 -0.02977 -0.05227 -0.08174 1.38331 D32 -0.46573 0.00037 0.02301 0.02169 0.04465 -0.42107 D33 1.59249 0.00026 0.03519 0.02361 0.05873 1.65123 D34 -2.57373 0.00046 0.03162 0.02382 0.05552 -2.51821 D35 -3.12845 0.00085 0.04825 0.05535 0.10346 -3.02499 D36 -1.07023 0.00073 0.06043 0.05726 0.11754 -0.95269 D37 1.04673 0.00094 0.05685 0.05747 0.11433 1.16105 D38 3.03824 -0.00002 -0.00074 -0.02173 -0.02283 3.01540 D39 0.95430 -0.00000 -0.00645 -0.02076 -0.02756 0.92674 D40 -1.14450 -0.00022 0.00130 -0.02503 -0.02411 -1.16860 D41 -0.30625 -0.00073 -0.03128 -0.08887 -0.11978 -0.42604 D42 -2.39019 -0.00072 -0.03699 -0.08790 -0.12451 -2.51470 D43 1.79420 -0.00093 -0.02924 -0.09217 -0.12106 1.67314 D44 -0.38766 0.00005 0.03635 0.00516 0.04137 -0.34629 D45 1.66389 0.00058 0.04663 0.01609 0.06258 1.72647 D46 -2.49988 0.00058 0.04754 0.01401 0.06147 -2.43842 D47 2.93708 0.00043 0.06515 0.06493 0.13025 3.06732 D48 -1.29457 0.00095 0.07542 0.07586 0.15146 -1.14311 D49 0.82485 0.00095 0.07633 0.07378 0.15035 0.97520 D50 0.48953 -0.00025 -0.03364 -0.01490 -0.04834 0.44119 D51 -1.56834 -0.00024 -0.04429 -0.01943 -0.06361 -1.63195 D52 2.57743 -0.00033 -0.03680 -0.02027 -0.05699 2.52044 D53 -1.56940 -0.00016 -0.03770 -0.01930 -0.05694 -1.62634 D54 2.65591 -0.00014 -0.04835 -0.02383 -0.07221 2.58371 D55 0.51850 -0.00024 -0.04086 -0.02468 -0.06559 0.45291 D56 2.57202 -0.00001 -0.03589 -0.01288 -0.04877 2.52326 D57 0.51415 0.00001 -0.04653 -0.01741 -0.06404 0.45011 D58 -1.62326 -0.00009 -0.03904 -0.01826 -0.05742 -1.68068 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.318931 0.001800 NO RMS Displacement 0.071172 0.001200 NO Predicted change in Energy=-1.246266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971143 0.767353 0.275623 2 1 0 0.988119 0.882926 0.709286 3 1 0 2.319175 1.715088 -0.108949 4 1 0 2.658583 0.415766 1.035679 5 8 0 1.851150 -0.177944 -0.768404 6 15 0 3.151217 -0.550594 -1.639237 7 7 0 2.598274 -1.440986 -2.813858 8 8 0 3.957673 0.616156 -1.957403 9 8 0 3.949187 -1.526856 -0.659182 10 6 0 3.484121 -2.799370 -0.293689 11 1 0 2.506732 -2.741787 0.172381 12 1 0 3.430281 -3.454607 -1.154755 13 1 0 4.191943 -3.202801 0.415632 14 6 0 2.051288 -2.177088 -3.673490 15 7 0 2.711174 -2.928903 -4.595590 16 7 0 0.720623 -2.336911 -3.857667 17 6 0 4.101068 -2.677777 -4.906210 18 6 0 1.785101 -3.382741 -5.615020 19 6 0 -0.247892 -1.830667 -2.913338 20 6 0 0.450670 -3.335706 -4.868615 21 1 0 4.451705 -3.462544 -5.563082 22 1 0 4.685953 -2.693525 -3.999414 23 1 0 4.244593 -1.716920 -5.391749 24 1 0 1.786007 -2.711031 -6.471304 25 1 0 2.033963 -4.377925 -5.957853 26 1 0 -1.236653 -1.962774 -3.331696 27 1 0 -0.072007 -0.781364 -2.731500 28 1 0 -0.194971 -2.349452 -1.962364 29 1 0 0.209830 -4.298728 -4.423009 30 1 0 -0.370051 -3.038288 -5.508227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080629 0.000000 3 H 1.080381 1.770230 0.000000 4 H 1.083454 1.764999 1.764542 0.000000 5 O 1.413498 2.013414 2.058518 2.063772 0.000000 6 P 2.606961 3.499934 2.857865 2.886471 1.608538 7 N 3.849018 4.517268 4.165961 4.274353 2.517410 8 O 2.992585 4.000082 2.703537 3.268996 2.545929 9 O 3.170160 4.055574 3.670136 2.883053 2.496649 10 C 3.915958 4.560185 4.666000 3.575728 3.124712 11 H 3.551278 3.966484 4.469682 3.276962 2.808586 12 H 4.690417 5.315355 5.390177 4.513679 3.657792 13 H 4.551228 5.200374 5.288485 3.978653 4.003875 14 C 4.926626 5.450022 5.284577 5.409988 3.532161 15 N 6.159438 6.755789 6.469179 6.549868 4.791115 16 N 5.318302 5.594280 5.746908 5.939507 3.934816 17 C 6.576997 7.341856 6.744340 6.852504 5.332236 18 C 7.208159 7.669938 7.522627 7.708659 5.810747 19 C 4.673681 4.691984 5.198732 5.393402 3.426108 20 C 6.753526 7.014178 7.187229 7.335469 5.361394 21 H 7.624676 8.379865 7.816848 7.861311 6.367136 22 H 6.133826 6.974012 6.338236 6.255405 4.980331 23 H 6.592366 7.388265 6.587404 6.955257 5.428843 24 H 7.593053 8.069326 7.768807 8.178816 6.240500 25 H 8.082948 8.556932 8.450789 8.501712 6.678596 26 H 5.545836 5.420070 6.046213 6.316983 4.392108 27 H 3.951680 3.966451 4.339101 4.804256 2.813609 28 H 4.406258 4.357257 5.126068 4.977697 3.213659 29 H 7.130536 7.334557 7.695872 7.617094 5.747255 30 H 7.308694 7.475160 7.679761 7.995362 5.965000 6 7 8 9 10 6 P 0.000000 7 N 1.574254 0.000000 8 O 1.453584 2.610233 0.000000 9 O 1.596982 2.544596 2.505584 0.000000 10 C 2.641650 2.996862 3.828579 1.403269 0.000000 11 H 2.915244 3.258540 4.232847 2.061123 1.084355 12 H 2.957345 2.738527 4.182522 2.056958 1.083360 13 H 3.512805 4.009162 4.502289 2.005728 1.080234 14 C 2.827280 1.256983 3.792291 3.620894 3.723345 15 N 3.819688 2.324052 4.591431 4.358179 4.372709 16 N 3.744348 2.327614 4.775992 4.616288 4.533511 17 C 4.012509 2.857618 4.423349 4.402832 4.655186 18 C 5.068943 3.504022 5.838613 5.717334 5.616365 19 C 3.849138 2.874440 4.958582 4.773781 4.661423 20 C 5.047641 3.524797 6.032532 5.764624 5.515381 21 H 5.056409 3.883315 5.466331 5.296003 5.398381 22 H 3.538079 2.707916 3.956538 3.614014 3.897180 23 H 4.078864 3.071161 4.161766 4.745585 5.266900 24 H 5.466274 3.955971 6.013452 6.313666 6.407365 25 H 5.877683 4.339212 6.681699 6.314475 6.056199 26 H 4.910405 3.904751 5.959915 5.850239 5.675833 27 H 3.411080 2.751778 4.334814 4.584786 4.760390 28 H 3.812779 3.058197 5.102873 4.421425 4.064803 29 H 5.518121 4.057182 6.654444 5.986022 5.479083 30 H 5.792843 4.315316 6.685246 6.667345 6.488693 11 12 13 14 15 11 H 0.000000 12 H 1.767016 0.000000 13 H 1.763985 1.763420 0.000000 14 C 3.913698 3.142881 4.728150 0.000000 15 N 4.776019 3.554269 5.232595 1.360494 0.000000 16 N 4.426668 3.987132 5.573232 1.352824 2.203923 17 C 5.323353 3.889323 5.348449 2.443744 1.446151 18 C 5.867332 4.754551 6.495694 2.300868 1.450109 19 C 4.235534 4.388479 5.716373 2.446235 3.576614 20 C 5.476474 4.762875 6.475960 2.309263 2.312987 21 H 6.099011 4.525120 5.989988 3.314355 2.061615 22 H 4.706932 3.201257 4.471693 2.704514 2.076194 23 H 5.918619 4.651320 5.994688 2.823961 2.110485 24 H 6.682734 5.614467 7.311652 2.860635 2.102784 25 H 6.362407 5.086450 6.830747 3.172112 2.100961 26 H 5.186361 5.361428 6.711914 3.312598 4.256310 27 H 4.350365 4.679570 5.826583 2.709940 3.979053 28 H 3.465582 3.875055 5.062419 2.829018 3.964256 29 H 5.368187 4.665334 6.361661 2.907594 2.857084 30 H 6.374410 5.793839 7.478701 3.157659 3.215404 16 17 18 19 20 16 N 0.000000 17 C 3.555705 0.000000 18 C 2.305464 2.522517 0.000000 19 C 1.444320 4.858249 3.720360 0.000000 20 C 1.446542 3.709405 1.529718 2.564418 0.000000 21 H 4.253993 1.081797 2.668303 5.636521 4.062837 22 H 3.983856 1.079174 3.391186 5.125126 4.370987 23 H 3.893091 1.086091 2.978911 5.132044 4.157882 24 H 2.847122 2.794661 1.088308 4.191767 2.177603 25 H 3.209576 2.875653 1.081600 4.578696 2.186201 26 H 2.060959 5.610845 4.044857 1.081723 2.663479 27 H 2.077557 5.073490 4.304730 1.079369 3.371219 28 H 2.104910 5.218235 4.281387 1.084569 3.136215 29 H 2.104578 4.242959 2.177476 2.929153 1.088109 30 H 2.099012 4.525848 2.185117 2.864737 1.082194 21 22 23 24 25 21 H 0.000000 22 H 1.758214 0.000000 23 H 1.766197 1.757029 0.000000 24 H 2.914718 3.810542 2.863274 0.000000 25 H 2.615195 3.702126 3.505468 1.761717 0.000000 26 H 6.291725 6.004757 5.860744 4.421934 4.840101 27 H 5.972483 5.282249 5.156087 4.600214 5.270647 28 H 5.982954 5.300131 5.645397 4.938173 5.004676 29 H 4.471294 4.774075 4.887075 3.033253 2.385263 30 H 4.840696 5.287586 4.801513 2.383947 2.788562 26 27 28 29 30 26 H 0.000000 27 H 1.764190 0.000000 28 H 1.763432 1.750883 0.000000 29 H 2.956341 3.913117 3.165172 0.000000 30 H 2.577792 3.590648 3.616392 1.761439 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.495265 1.314116 -0.394927 2 1 0 3.671900 2.363802 -0.208598 3 1 0 3.760403 1.069823 -1.413379 4 1 0 4.099522 0.723557 0.283295 5 8 0 2.118818 1.083026 -0.171397 6 15 0 1.527331 -0.395703 -0.397004 7 7 0 -0.032125 -0.221160 -0.270870 8 8 0 2.072294 -1.035064 -1.583233 9 8 0 2.011849 -1.160631 0.918472 10 6 0 1.533061 -0.861693 2.203214 11 1 0 1.707256 0.178424 2.455477 12 1 0 0.473763 -1.074808 2.281558 13 1 0 2.073697 -1.489893 2.896023 14 6 0 -1.252027 0.030094 -0.101410 15 7 0 -2.238690 -0.902031 -0.008763 16 7 0 -1.808611 1.259521 -0.007306 17 6 0 -2.024534 -2.261545 -0.452852 18 6 0 -3.533631 -0.263790 -0.145126 19 6 0 -1.006885 2.452833 0.131633 20 6 0 -3.222316 1.170534 0.285959 21 1 0 -2.886548 -2.852292 -0.173146 22 1 0 -1.149711 -2.669292 0.029893 23 1 0 -1.884647 -2.323425 -1.528117 24 1 0 -3.882459 -0.302884 -1.175274 25 1 0 -4.273527 -0.735769 0.487051 26 1 0 -1.657559 3.313882 0.058548 27 1 0 -0.267375 2.493707 -0.653538 28 1 0 -0.487704 2.482724 1.083393 29 1 0 -3.419566 1.319230 1.345658 30 1 0 -3.788718 1.902503 -0.274894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0288641 0.4195160 0.3637806 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1171.4135964324 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.14D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.007826 -0.002603 -0.000468 Ang= 0.95 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11306905 A.U. after 12 cycles NFock= 12 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 0.000126950 0.000459521 0.000014574 2 1 -0.000238241 -0.000009288 0.000080111 3 1 0.000003821 -0.000006062 -0.000083574 4 1 0.000014972 -0.000137526 -0.000048433 5 8 0.001216937 -0.000672519 -0.000921601 6 15 -0.004942629 0.001987465 0.001972488 7 7 0.006220116 -0.003778211 0.000542339 8 8 -0.000962117 -0.000780664 -0.001107845 9 8 0.001572344 -0.001101969 -0.001689383 10 6 -0.001094418 -0.000319166 0.000965276 11 1 0.000169381 0.000255712 -0.000144659 12 1 0.000183620 0.000128585 -0.000015446 13 1 0.000088403 -0.000060449 0.000117781 14 6 -0.001713367 0.007086829 0.002595296 15 7 0.001381320 -0.003240394 -0.002195167 16 7 0.001055646 0.002729247 -0.001322299 17 6 -0.000471763 0.000404090 0.000012222 18 6 0.001043612 0.000058757 0.000932158 19 6 -0.000758966 -0.002034738 -0.000239082 20 6 -0.001623083 -0.000526595 0.001075136 21 1 0.000427896 -0.000491695 0.000102163 22 1 -0.000068117 0.000302331 0.000135009 23 1 -0.000166015 -0.000042702 -0.000535252 24 1 -0.000418608 0.000078127 0.000018642 25 1 0.000507305 -0.000283958 -0.000360174 26 1 -0.000262487 0.000648811 -0.000133978 27 1 0.000026705 0.000142657 -0.000181575 28 1 -0.000753755 -0.000940737 0.000256495 29 1 0.000022772 0.000124714 -0.000085532 30 1 -0.000588235 0.000019828 0.000244309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007086829 RMS 0.001501861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816109 RMS 0.000796698 Search for a local minimum. Step number 9 out of a maximum of 152 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 8 9 DE= -1.56D-03 DEPred=-1.25D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.6872D+00 1.6207D+00 Trust test= 1.25D+00 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00348 0.00968 0.00994 0.01508 0.01735 Eigenvalues --- 0.01785 0.01788 0.01944 0.02603 0.02801 Eigenvalues --- 0.02847 0.03548 0.04489 0.04776 0.05696 Eigenvalues --- 0.06019 0.06195 0.07321 0.07598 0.07642 Eigenvalues --- 0.08002 0.08386 0.08450 0.08575 0.10254 Eigenvalues --- 0.10341 0.10447 0.10696 0.10723 0.13496 Eigenvalues --- 0.14490 0.15704 0.15971 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16058 0.16217 0.16498 0.19001 Eigenvalues --- 0.20509 0.21542 0.22109 0.22624 0.23863 Eigenvalues --- 0.24825 0.25021 0.25507 0.27785 0.31278 Eigenvalues --- 0.31856 0.33166 0.33630 0.33728 0.33789 Eigenvalues --- 0.33834 0.33898 0.33948 0.33992 0.34105 Eigenvalues --- 0.34354 0.34969 0.35055 0.35158 0.35349 Eigenvalues --- 0.35642 0.36372 0.39700 0.42534 0.43396 Eigenvalues --- 0.43629 0.43962 0.46748 0.47013 0.52038 Eigenvalues --- 0.56014 0.78319 0.79467 1.47645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.27047608D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.92504 -0.92504 Iteration 1 RMS(Cart)= 0.06829097 RMS(Int)= 0.00343462 Iteration 2 RMS(Cart)= 0.00412662 RMS(Int)= 0.00055731 Iteration 3 RMS(Cart)= 0.00001489 RMS(Int)= 0.00055719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04209 0.00025 0.00067 -0.00034 0.00033 2.04242 R2 2.04162 0.00003 0.00067 -0.00068 -0.00002 2.04161 R3 2.04743 0.00002 0.00113 -0.00075 0.00037 2.04781 R4 2.67112 0.00017 -0.00120 0.00203 0.00084 2.67196 R5 3.03970 -0.00151 0.00219 -0.00389 -0.00170 3.03800 R6 2.97491 -0.00214 0.01030 -0.00427 0.00603 2.98094 R7 2.74688 -0.00092 -0.00200 0.00214 0.00014 2.74701 R8 3.01786 0.00066 -0.00120 0.00360 0.00240 3.02026 R9 2.37535 -0.00155 -0.00275 0.00205 -0.00070 2.37465 R10 2.65179 0.00045 0.00268 0.00044 0.00312 2.65492 R11 2.04913 -0.00020 -0.00041 -0.00077 -0.00118 2.04795 R12 2.04725 -0.00007 0.00012 -0.00023 -0.00011 2.04714 R13 2.04135 0.00016 0.00017 0.00012 0.00029 2.04164 R14 2.57096 0.00337 -0.00592 0.01053 0.00468 2.57564 R15 2.55647 0.00187 -0.00519 0.01235 0.00773 2.56420 R16 2.73283 -0.00018 0.00171 0.00074 0.00245 2.73528 R17 2.74031 -0.00055 -0.00211 0.00005 -0.00269 2.73762 R18 2.72937 0.00021 0.00051 0.00063 0.00113 2.73050 R19 2.73357 -0.00006 -0.00661 0.00332 -0.00303 2.73054 R20 2.04430 0.00043 0.00080 -0.00070 0.00010 2.04440 R21 2.03934 0.00007 -0.00066 -0.00048 -0.00114 2.03820 R22 2.05241 0.00018 0.00113 -0.00002 0.00110 2.05352 R23 2.89075 0.00093 0.00621 -0.00113 0.00485 2.89559 R24 2.05660 0.00003 -0.00143 0.00051 -0.00092 2.05569 R25 2.04393 0.00049 0.00204 -0.00047 0.00157 2.04550 R26 2.04416 0.00021 0.00052 -0.00037 0.00015 2.04431 R27 2.03971 0.00011 -0.00134 -0.00125 -0.00259 2.03712 R28 2.04954 0.00064 0.00240 0.00099 0.00339 2.05293 R29 2.05623 -0.00015 -0.00132 0.00063 -0.00068 2.05554 R30 2.04505 0.00031 0.00224 -0.00054 0.00171 2.04676 A1 1.91992 0.00007 0.00013 -0.00033 -0.00020 1.91972 A2 1.90749 0.00007 -0.00043 -0.00023 -0.00066 1.90683 A3 1.86577 -0.00001 0.00031 0.00095 0.00126 1.86703 A4 1.90708 0.00012 -0.00261 0.00069 -0.00191 1.90516 A5 1.92953 -0.00006 0.00108 0.00033 0.00141 1.93093 A6 1.93370 -0.00019 0.00158 -0.00143 0.00015 1.93385 A7 2.07852 0.00002 -0.00425 0.00322 -0.00103 2.07749 A8 1.82461 0.00099 0.00074 0.00422 0.00496 1.82957 A9 1.96162 0.00024 0.00349 -0.00031 0.00318 1.96480 A10 1.78568 0.00070 -0.00737 0.00606 -0.00132 1.78436 A11 2.07778 -0.00189 -0.00030 -0.01291 -0.01321 2.06457 A12 1.86257 -0.00062 -0.00052 0.00184 0.00131 1.86388 A13 1.92601 0.00092 0.00261 0.00387 0.00648 1.93249 A14 3.03515 -0.00316 0.00080 -0.02600 -0.02520 3.00995 A15 2.15148 -0.00043 -0.01249 0.00134 -0.01115 2.14033 A16 1.94176 -0.00036 0.00124 -0.00366 -0.00242 1.93934 A17 1.93683 -0.00018 -0.00038 -0.00111 -0.00149 1.93534 A18 1.86767 0.00011 -0.00109 0.00154 0.00045 1.86812 A19 1.90598 0.00025 0.00044 0.00177 0.00221 1.90819 A20 1.90521 0.00014 0.00034 0.00109 0.00143 1.90664 A21 1.90560 0.00004 -0.00059 0.00044 -0.00015 1.90545 A22 2.18470 -0.00028 -0.00314 -0.00279 -0.00656 2.17813 A23 2.20225 0.00158 -0.00541 0.01232 0.00627 2.20852 A24 1.89603 -0.00129 0.00836 -0.00889 0.00048 1.89651 A25 2.11272 -0.00003 -0.00997 -0.00005 -0.01107 2.10164 A26 1.91736 0.00017 0.00097 0.00401 0.00390 1.92126 A27 2.11429 -0.00017 -0.01860 0.00263 -0.01660 2.09769 A28 2.12841 0.00308 -0.00706 0.01397 0.00298 2.13139 A29 1.93937 0.00059 0.00398 0.00015 0.00220 1.94157 A30 2.18195 -0.00382 -0.01394 -0.01892 -0.03544 2.14651 A31 1.89227 0.00029 -0.00286 0.00502 0.00216 1.89443 A32 1.91546 -0.00011 -0.00384 0.00202 -0.00183 1.91362 A33 1.95698 -0.00020 -0.00340 -0.00021 -0.00362 1.95336 A34 1.90071 -0.00010 0.00590 -0.00338 0.00252 1.90323 A35 1.90445 -0.00004 0.00327 -0.00288 0.00039 1.90484 A36 1.89329 0.00016 0.00132 -0.00074 0.00055 1.89384 A37 1.77670 0.00048 0.00890 -0.00155 0.00686 1.78356 A38 1.93845 0.00004 -0.00004 0.00067 0.00074 1.93919 A39 1.94320 -0.00032 0.00036 -0.00019 0.00032 1.94351 A40 1.94514 -0.00054 0.00705 -0.00804 -0.00094 1.94419 A41 1.96456 0.00031 -0.01309 0.00967 -0.00327 1.96129 A42 1.89474 0.00004 -0.00251 -0.00060 -0.00318 1.89157 A43 1.89364 0.00019 0.00046 -0.00112 -0.00066 1.89298 A44 1.91944 -0.00022 -0.00377 -0.00043 -0.00420 1.91523 A45 1.95294 0.00028 -0.00435 0.00659 0.00223 1.95517 A46 1.91010 -0.00035 0.00519 -0.00533 -0.00015 1.90995 A47 1.90212 -0.00033 0.00099 -0.00312 -0.00213 1.89999 A48 1.88530 0.00041 0.00176 0.00313 0.00488 1.89017 A49 1.77158 0.00015 0.00479 0.00059 0.00546 1.77705 A50 1.94572 -0.00005 0.00516 -0.00246 0.00255 1.94827 A51 1.94424 -0.00023 -0.00233 0.00076 -0.00167 1.94257 A52 1.94517 -0.00015 0.01271 -0.00924 0.00371 1.94889 A53 1.96236 0.00039 -0.01731 0.01146 -0.00623 1.95613 A54 1.89380 -0.00011 -0.00235 -0.00106 -0.00332 1.89048 D1 3.12048 0.00002 -0.00512 0.00156 -0.00356 3.11692 D2 1.03099 -0.00002 -0.00608 0.00120 -0.00488 1.02611 D3 -1.08589 -0.00001 -0.00457 0.00106 -0.00351 -1.08939 D4 -2.99756 0.00064 0.03738 0.00285 0.04023 -2.95733 D5 -0.71997 -0.00087 0.03996 -0.01072 0.02924 -0.69073 D6 1.34572 0.00073 0.04038 -0.00276 0.03762 1.38334 D7 -0.38073 0.00002 0.01744 0.00094 0.01838 -0.36235 D8 -2.58788 0.00021 0.01228 0.00710 0.01939 -2.56849 D9 1.50308 0.00096 0.00938 0.01002 0.01940 1.52247 D10 1.17390 -0.00071 -0.08397 -0.00955 -0.09352 1.08038 D11 -0.73733 -0.00186 -0.08167 -0.01721 -0.09888 -0.83622 D12 -3.01853 0.00037 -0.08276 -0.00478 -0.08753 -3.10605 D13 -2.61554 0.00063 0.02088 0.01422 0.03529 -2.58025 D14 0.55039 -0.00012 0.04238 -0.02347 0.01872 0.56911 D15 -1.00466 0.00014 0.01280 0.00588 0.01868 -0.98598 D16 1.12131 0.00009 0.01396 0.00484 0.01879 1.14010 D17 -3.08442 0.00011 0.01236 0.00569 0.01805 -3.06638 D18 -0.29444 -0.00093 -0.05723 -0.01988 -0.07765 -0.37209 D19 -2.89892 -0.00083 -0.00010 -0.03241 -0.03290 -2.93182 D20 2.82642 -0.00026 -0.07555 0.01247 -0.06351 2.76291 D21 0.22194 -0.00016 -0.01842 -0.00006 -0.01876 0.20318 D22 -0.18691 -0.00051 -0.11218 0.01858 -0.09510 -0.28201 D23 -3.06618 0.00073 -0.03200 0.04028 0.00865 -3.05753 D24 2.97568 -0.00117 -0.09363 -0.01395 -0.10936 2.86632 D25 0.09641 0.00007 -0.01345 0.00774 -0.00561 0.09079 D26 3.01831 -0.00042 -0.01771 -0.02913 -0.04728 2.97103 D27 0.94419 -0.00041 -0.02092 -0.02919 -0.05054 0.89365 D28 -1.16118 -0.00041 -0.01768 -0.02950 -0.04762 -1.20880 D29 -0.72039 -0.00043 -0.07564 -0.01492 -0.09013 -0.81052 D30 -2.79451 -0.00042 -0.07886 -0.01498 -0.09340 -2.88791 D31 1.38331 -0.00041 -0.07562 -0.01529 -0.09048 1.29283 D32 -0.42107 0.00018 0.04131 -0.00766 0.03376 -0.38732 D33 1.65123 -0.00016 0.05433 -0.01757 0.03682 1.68804 D34 -2.51821 -0.00031 0.05136 -0.01801 0.03349 -2.48472 D35 -3.02499 0.00023 0.09570 -0.01924 0.07643 -2.94857 D36 -0.95269 -0.00011 0.10873 -0.02915 0.07949 -0.87321 D37 1.16105 -0.00026 0.10576 -0.02959 0.07616 1.23722 D38 3.01540 -0.00033 -0.02112 -0.04855 -0.07035 2.94506 D39 0.92674 0.00011 -0.02550 -0.04113 -0.06729 0.85945 D40 -1.16860 -0.00044 -0.02230 -0.04908 -0.07205 -1.24065 D41 -0.42604 -0.00086 -0.11081 -0.06942 -0.17955 -0.60559 D42 -2.51470 -0.00042 -0.11518 -0.06199 -0.17649 -2.69120 D43 1.67314 -0.00097 -0.11198 -0.06994 -0.18125 1.49189 D44 -0.34629 0.00014 0.03827 -0.01186 0.02621 -0.32008 D45 1.72647 0.00003 0.05789 -0.02338 0.03480 1.76127 D46 -2.43842 -0.00031 0.05686 -0.02593 0.03115 -2.40726 D47 3.06732 0.00014 0.12049 0.00455 0.12398 -3.09188 D48 -1.14311 0.00004 0.14010 -0.00698 0.13258 -1.01053 D49 0.97520 -0.00030 0.13908 -0.00952 0.12893 1.10413 D50 0.44119 -0.00003 -0.04471 0.01084 -0.03361 0.40758 D51 -1.63195 0.00001 -0.05884 0.01750 -0.04137 -1.67332 D52 2.52044 -0.00002 -0.05272 0.01738 -0.03527 2.48517 D53 -1.62634 -0.00010 -0.05267 0.01455 -0.03790 -1.66424 D54 2.58371 -0.00006 -0.06679 0.02122 -0.04566 2.53804 D55 0.45291 -0.00009 -0.06067 0.02110 -0.03957 0.41334 D56 2.52326 0.00002 -0.04511 0.01426 -0.03072 2.49254 D57 0.45011 0.00006 -0.05924 0.02093 -0.03848 0.41163 D58 -1.68068 0.00003 -0.05311 0.02081 -0.03238 -1.71307 Item Value Threshold Converged? Maximum Force 0.003816 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.300073 0.001800 NO RMS Displacement 0.068820 0.001200 NO Predicted change in Energy=-7.833011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970631 0.748583 0.274901 2 1 0 0.989140 0.842578 0.717588 3 1 0 2.289355 1.701300 -0.122527 4 1 0 2.674929 0.425749 1.032558 5 8 0 1.867655 -0.212494 -0.757064 6 15 0 3.168488 -0.553930 -1.637837 7 7 0 2.627515 -1.426885 -2.835183 8 8 0 3.958239 0.626516 -1.947613 9 8 0 3.979088 -1.540429 -0.676510 10 6 0 3.465652 -2.778066 -0.254085 11 1 0 2.511653 -2.655093 0.245149 12 1 0 3.347116 -3.453541 -1.092670 13 1 0 4.179639 -3.196507 0.440443 14 6 0 2.065785 -2.153493 -3.692838 15 7 0 2.719177 -2.937822 -4.595942 16 7 0 0.729640 -2.288306 -3.887158 17 6 0 4.096198 -2.661230 -4.945821 18 6 0 1.793128 -3.413831 -5.603187 19 6 0 -0.236898 -1.862977 -2.900906 20 6 0 0.444548 -3.292903 -4.885833 21 1 0 4.474515 -3.487239 -5.533175 22 1 0 4.686708 -2.568137 -4.048077 23 1 0 4.192551 -1.742981 -5.518878 24 1 0 1.826767 -2.788835 -6.492909 25 1 0 2.015650 -4.432672 -5.893195 26 1 0 -1.219558 -1.884495 -3.352799 27 1 0 -0.011669 -0.858818 -2.579941 28 1 0 -0.238047 -2.508244 -2.026941 29 1 0 0.144967 -4.235200 -4.432489 30 1 0 -0.344559 -2.970597 -5.554062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080801 0.000000 3 H 1.080372 1.770242 0.000000 4 H 1.083652 1.764890 1.763496 0.000000 5 O 1.413940 2.014837 2.059873 2.064411 0.000000 6 P 2.605757 3.499689 2.855714 2.886933 1.607640 7 N 3.851854 4.522932 4.154323 4.288813 2.524026 8 O 2.984134 3.995689 2.696531 3.250940 2.547918 9 O 3.190401 4.069646 3.697419 2.913348 2.495606 10 C 3.866803 4.492919 4.633109 3.541909 3.064105 11 H 3.446534 3.843819 4.377530 3.184063 2.717619 12 H 4.628478 5.224339 5.350927 4.474071 3.578522 13 H 4.524474 5.154639 5.280022 3.966799 3.960256 14 C 4.916711 5.439436 5.258948 5.417832 3.524982 15 N 6.154268 6.746707 6.458920 6.557101 4.784295 16 N 5.299575 5.574358 5.702817 5.945910 3.924482 17 C 6.587928 7.348788 6.749853 6.876805 5.339325 18 C 7.204799 7.662612 7.513218 7.717063 5.808530 19 C 4.666817 4.681527 5.177395 5.402697 3.427724 20 C 6.730209 6.985493 7.143841 7.336915 5.344238 21 H 7.612186 8.364640 7.808392 7.852314 6.350662 22 H 6.088172 6.929397 6.275774 6.230847 4.932228 23 H 6.686756 7.472648 6.678761 7.065966 5.515651 24 H 7.637885 8.116653 7.807502 8.227125 6.288014 25 H 8.055610 8.519651 8.426218 8.485574 6.649184 26 H 5.501874 5.374321 5.966997 6.303619 4.366269 27 H 3.829278 3.843184 4.229397 4.681674 2.696752 28 H 4.558910 4.501826 5.266386 5.143372 3.364080 29 H 7.094410 7.281466 7.643049 7.615240 5.714766 30 H 7.291723 7.460071 7.633198 8.002252 5.959212 6 7 8 9 10 6 P 0.000000 7 N 1.577447 0.000000 8 O 1.453657 2.602894 0.000000 9 O 1.598251 2.549414 2.512327 0.000000 10 C 2.636259 3.031539 3.834300 1.404921 0.000000 11 H 2.896888 3.318187 4.203543 2.060412 1.083730 12 H 2.955818 2.767944 4.213225 2.057322 1.083301 13 H 3.510683 4.033655 4.513018 2.007585 1.080389 14 C 2.828000 1.256612 3.788884 3.624198 3.764936 15 N 3.825599 2.321983 4.610143 4.347647 4.408454 16 N 3.743726 2.334658 4.762549 4.628876 4.574369 17 C 4.030399 2.852268 4.451691 4.415532 4.735359 18 C 5.078844 3.507992 5.863048 5.706155 5.640428 19 C 3.860777 2.898164 4.970464 4.777710 4.642405 20 C 5.046910 3.528815 6.028349 5.769102 5.553847 21 H 5.048135 3.864665 5.481403 5.255732 5.421211 22 H 3.488736 2.648366 3.892097 3.595048 3.991168 23 H 4.186290 3.122736 4.292243 4.851301 5.414594 24 H 5.510603 3.984353 6.071862 6.326256 6.450503 25 H 5.872116 4.331348 6.703480 6.279647 6.053081 26 H 4.895554 3.908619 5.923622 5.857203 5.687854 27 H 3.330753 2.711667 4.285583 4.473677 4.602703 28 H 3.946546 3.167655 5.238494 4.532611 4.114998 29 H 5.522998 4.074440 6.659724 6.005801 5.532562 30 H 5.789525 4.313766 6.667815 6.673067 6.530278 11 12 13 14 15 11 H 0.000000 12 H 1.767845 0.000000 13 H 1.764496 1.763404 0.000000 14 C 3.994764 3.176918 4.758179 0.000000 15 N 4.853778 3.596274 5.250242 1.362971 0.000000 16 N 4.515093 4.002265 5.608517 1.356915 2.209639 17 C 5.427429 4.004454 5.413439 2.439332 1.447448 18 C 5.940960 4.770873 6.501395 2.304827 1.448687 19 C 4.252016 4.317959 5.696377 2.452326 3.573068 20 C 5.568366 4.778995 6.506106 2.312985 2.320357 21 H 6.159085 4.581513 5.987954 3.311752 2.064335 22 H 4.813545 3.363462 4.560567 2.677193 2.075573 23 H 6.073004 4.819969 6.134037 2.833034 2.109571 24 H 6.774097 5.649415 7.333047 2.881179 2.101685 25 H 6.409764 5.077061 6.806315 3.168398 2.100570 26 H 5.240323 5.331473 6.727659 3.313829 4.262456 27 H 4.192242 4.497332 5.670500 2.688966 3.980457 28 H 3.569987 3.823590 5.106627 2.865083 3.940745 29 H 5.475238 4.692455 6.411156 2.927478 2.887293 30 H 6.472120 5.810828 7.513554 3.153026 3.210225 16 17 18 19 20 16 N 0.000000 17 C 3.548740 0.000000 18 C 2.311400 2.510512 0.000000 19 C 1.444920 4.857428 3.718666 0.000000 20 C 1.444937 3.706367 1.532282 2.539486 0.000000 21 H 4.262734 1.081851 2.683305 5.635999 4.086252 22 H 3.970212 1.078570 3.392104 5.104424 4.384409 23 H 3.866736 1.086674 2.925078 5.146669 4.104940 24 H 2.871264 2.749561 1.087822 4.244810 2.178832 25 H 3.205669 2.892093 1.082432 4.542147 2.186828 26 H 2.061062 5.603418 4.059482 1.081800 2.665156 27 H 2.074076 5.071553 4.350334 1.077999 3.383791 28 H 2.108364 5.227709 4.211329 1.086363 3.042184 29 H 2.104667 4.284054 2.182113 2.849387 1.087747 30 H 2.097139 4.492882 2.183706 2.877091 1.083098 21 22 23 24 25 21 H 0.000000 22 H 1.759345 0.000000 23 H 1.766959 1.757364 0.000000 24 H 2.901625 3.768975 2.763962 0.000000 25 H 2.658848 3.743728 3.480438 1.759981 0.000000 26 H 6.304387 5.986213 5.831197 4.467463 4.838739 27 H 5.979635 5.210752 5.205244 4.734568 5.278268 28 H 5.954859 5.323700 5.692930 4.928190 4.871396 29 H 4.529452 4.853275 4.875893 3.027500 2.381620 30 H 4.846733 5.267220 4.700388 2.372578 2.797009 26 27 28 29 30 26 H 0.000000 27 H 1.763043 0.000000 28 H 1.763611 1.754327 0.000000 29 H 2.924632 3.854403 2.985923 0.000000 30 H 2.605917 3.662762 3.558890 1.759768 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.481094 1.315079 -0.420262 2 1 0 3.654755 2.364449 -0.228440 3 1 0 3.724626 1.081978 -1.446693 4 1 0 4.107245 0.723277 0.237010 5 8 0 2.112205 1.069819 -0.164886 6 15 0 1.528568 -0.410315 -0.395269 7 7 0 -0.036898 -0.248012 -0.288912 8 8 0 2.076131 -1.047713 -1.581446 9 8 0 2.004726 -1.171770 0.926800 10 6 0 1.587178 -0.790181 2.212820 11 1 0 1.828912 0.247706 2.409862 12 1 0 0.520870 -0.939034 2.332709 13 1 0 2.114443 -1.418299 2.916168 14 6 0 -1.252907 0.021174 -0.121781 15 7 0 -2.240995 -0.905350 0.029634 16 7 0 -1.806557 1.258894 -0.069439 17 6 0 -2.050890 -2.262304 -0.436887 18 6 0 -3.538755 -0.271427 -0.082860 19 6 0 -1.011794 2.447932 0.136311 20 6 0 -3.214831 1.189567 0.246473 21 1 0 -2.868108 -2.869545 -0.071081 22 1 0 -1.122404 -2.651880 -0.050290 23 1 0 -2.023348 -2.318168 -1.521774 24 1 0 -3.937963 -0.372121 -1.089761 25 1 0 -4.249366 -0.702337 0.610686 26 1 0 -1.632502 3.312556 -0.057179 27 1 0 -0.174632 2.448224 -0.542836 28 1 0 -0.628109 2.510974 1.150706 29 1 0 -3.402426 1.416233 1.293671 30 1 0 -3.788436 1.880268 -0.359341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0286014 0.4184485 0.3632474 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1170.8092664575 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.16D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007500 -0.002086 0.000008 Ang= 0.89 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11405785 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000239620 0.000693634 0.000855381 2 1 -0.000161206 -0.000213833 -0.000135862 3 1 -0.000076316 -0.000221492 -0.000322037 4 1 -0.000082266 -0.000211544 -0.000150884 5 8 0.000799422 0.000123552 -0.000850390 6 15 -0.004074652 0.001300542 -0.001105429 7 7 0.005493517 -0.003336526 0.001550645 8 8 -0.000761335 -0.001271743 0.000189132 9 8 -0.000104180 -0.000138582 -0.002122241 10 6 -0.000244964 -0.000113366 0.000771786 11 1 0.000115179 -0.000015140 -0.000127508 12 1 0.000090543 -0.000007374 -0.000161723 13 1 0.000056657 0.000050535 -0.000049855 14 6 -0.002623273 0.004022458 0.004634824 15 7 0.001605183 -0.000054077 -0.002773708 16 7 0.000958093 0.002145571 0.000082769 17 6 -0.000509237 -0.000517075 0.000607227 18 6 -0.000730633 -0.000442782 0.000342264 19 6 0.000278901 -0.000918328 -0.000919268 20 6 -0.000066753 -0.001063502 -0.000921849 21 1 0.000461900 -0.000441049 0.000027318 22 1 -0.000055385 0.000024073 0.000150479 23 1 -0.000105365 -0.000254862 -0.000604718 24 1 -0.000302909 0.000458268 0.000016160 25 1 0.000754522 0.000200502 -0.000273952 26 1 -0.000397239 0.000780344 -0.000010762 27 1 0.000108723 0.000445617 0.000178918 28 1 -0.000507034 -0.000810845 -0.000229215 29 1 0.000474884 -0.000044613 0.000504678 30 1 -0.000634397 -0.000168360 0.000847821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493517 RMS 0.001269383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891527 RMS 0.000715852 Search for a local minimum. Step number 10 out of a maximum of 152 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 9 10 DE= -9.89D-04 DEPred=-7.83D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 2.7256D+00 1.6415D+00 Trust test= 1.26D+00 RLast= 5.47D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00256 0.00992 0.01065 0.01512 0.01737 Eigenvalues --- 0.01786 0.01789 0.02114 0.02605 0.02840 Eigenvalues --- 0.02929 0.03551 0.04499 0.04741 0.05703 Eigenvalues --- 0.06035 0.06163 0.07295 0.07619 0.07679 Eigenvalues --- 0.07996 0.08352 0.08419 0.08575 0.10271 Eigenvalues --- 0.10338 0.10496 0.10703 0.10711 0.13373 Eigenvalues --- 0.13982 0.15555 0.15963 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16015 0.16057 0.16070 0.16248 0.18829 Eigenvalues --- 0.20131 0.21456 0.21841 0.22361 0.23765 Eigenvalues --- 0.24540 0.25017 0.25477 0.27833 0.31287 Eigenvalues --- 0.31801 0.33137 0.33631 0.33727 0.33783 Eigenvalues --- 0.33845 0.33892 0.33950 0.33996 0.34083 Eigenvalues --- 0.34217 0.34931 0.35053 0.35155 0.35340 Eigenvalues --- 0.35648 0.36386 0.39700 0.42628 0.43422 Eigenvalues --- 0.43638 0.44023 0.46749 0.47018 0.51358 Eigenvalues --- 0.56668 0.78098 0.79496 1.47321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-8.47613968D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.28031 -2.00000 0.71969 Iteration 1 RMS(Cart)= 0.05718711 RMS(Int)= 0.00329452 Iteration 2 RMS(Cart)= 0.00354533 RMS(Int)= 0.00029128 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00029107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04242 0.00007 -0.00010 0.00081 0.00070 2.04312 R2 2.04161 -0.00010 -0.00054 0.00042 -0.00011 2.04149 R3 2.04781 -0.00010 -0.00040 0.00044 0.00004 2.04784 R4 2.67196 0.00021 0.00200 -0.00133 0.00067 2.67263 R5 3.03800 -0.00088 -0.00388 -0.00042 -0.00430 3.03370 R6 2.98094 -0.00389 -0.00029 -0.00563 -0.00593 2.97502 R7 2.74701 -0.00149 0.00173 -0.00037 0.00136 2.74838 R8 3.02026 -0.00092 0.00401 -0.00647 -0.00247 3.01779 R9 2.37465 -0.00250 0.00124 -0.00636 -0.00511 2.36954 R10 2.65492 0.00020 0.00191 0.00027 0.00218 2.65710 R11 2.04795 -0.00016 -0.00119 -0.00005 -0.00124 2.04671 R12 2.04714 0.00012 -0.00024 0.00080 0.00056 2.04771 R13 2.04164 -0.00001 0.00024 -0.00016 0.00008 2.04172 R14 2.57564 0.00288 0.01060 -0.00037 0.00998 2.58562 R15 2.56420 -0.00016 0.01394 -0.00848 0.00549 2.56968 R16 2.73528 -0.00047 0.00181 -0.00327 -0.00147 2.73381 R17 2.73762 0.00007 -0.00180 -0.00098 -0.00303 2.73459 R18 2.73050 -0.00047 0.00106 -0.00288 -0.00182 2.72868 R19 2.73054 0.00055 0.00126 -0.00172 -0.00025 2.73029 R20 2.04440 0.00048 -0.00049 0.00362 0.00313 2.04753 R21 2.03820 0.00010 -0.00095 0.00116 0.00021 2.03841 R22 2.05352 0.00009 0.00053 0.00068 0.00122 2.05473 R23 2.89559 -0.00004 0.00138 -0.00184 -0.00023 2.89537 R24 2.05569 0.00024 -0.00007 0.00101 0.00095 2.05663 R25 2.04550 0.00004 0.00042 0.00087 0.00129 2.04679 R26 2.04431 0.00035 -0.00022 0.00237 0.00216 2.04646 R27 2.03712 0.00049 -0.00227 0.00331 0.00104 2.03817 R28 2.05293 0.00030 0.00247 0.00068 0.00316 2.05609 R29 2.05554 0.00012 0.00015 0.00021 0.00036 2.05590 R30 2.04676 -0.00011 0.00044 -0.00015 0.00029 2.04705 A1 1.91972 0.00031 -0.00036 0.00305 0.00269 1.92241 A2 1.90683 0.00023 -0.00051 0.00241 0.00190 1.90873 A3 1.86703 -0.00033 0.00137 -0.00445 -0.00308 1.86394 A4 1.90516 0.00039 -0.00042 0.00367 0.00324 1.90840 A5 1.93093 -0.00042 0.00096 -0.00471 -0.00375 1.92719 A6 1.93385 -0.00018 -0.00104 0.00000 -0.00104 1.93281 A7 2.07749 0.00039 0.00199 -0.00016 0.00183 2.07933 A8 1.82957 0.00059 0.00577 0.00815 0.01394 1.84351 A9 1.96480 -0.00017 0.00135 0.00129 0.00262 1.96742 A10 1.78436 0.00130 0.00404 0.00116 0.00523 1.78959 A11 2.06457 0.00007 -0.01667 0.00914 -0.00760 2.05697 A12 1.86388 -0.00169 0.00209 -0.01669 -0.01467 1.84921 A13 1.93249 0.00004 0.00627 -0.00438 0.00178 1.93427 A14 3.00995 -0.00381 -0.03289 -0.00171 -0.03460 2.97535 A15 2.14033 0.00073 -0.00455 0.00339 -0.00116 2.13918 A16 1.93934 0.00007 -0.00407 0.00533 0.00126 1.94060 A17 1.93534 -0.00020 -0.00162 -0.00122 -0.00284 1.93250 A18 1.86812 -0.00009 0.00143 -0.00278 -0.00135 1.86677 A19 1.90819 0.00008 0.00249 -0.00094 0.00155 1.90974 A20 1.90664 0.00010 0.00156 0.00020 0.00176 1.90840 A21 1.90545 0.00004 0.00027 -0.00068 -0.00042 1.90503 A22 2.17813 0.00048 -0.00596 0.00066 -0.00533 2.17280 A23 2.20852 0.00005 0.01223 -0.00300 0.00919 2.21771 A24 1.89651 -0.00053 -0.00589 0.00202 -0.00412 1.89239 A25 2.10164 0.00071 -0.00642 0.01081 0.00530 2.10695 A26 1.92126 -0.00025 0.00424 -0.00107 0.00380 1.92507 A27 2.09769 -0.00023 -0.00678 0.00048 -0.00561 2.09208 A28 2.13139 0.00115 0.00930 -0.00105 0.00695 2.13834 A29 1.94157 0.00029 -0.00027 -0.00395 -0.00427 1.93730 A30 2.14651 -0.00155 -0.03453 -0.00103 -0.03523 2.11128 A31 1.89443 0.00025 0.00499 -0.00280 0.00220 1.89663 A32 1.91362 -0.00018 0.00064 -0.00333 -0.00268 1.91094 A33 1.95336 -0.00003 -0.00199 0.00040 -0.00158 1.95178 A34 1.90323 -0.00016 -0.00137 0.00071 -0.00066 1.90256 A35 1.90484 -0.00018 -0.00205 -0.00006 -0.00210 1.90274 A36 1.89384 0.00029 -0.00031 0.00510 0.00481 1.89865 A37 1.78356 0.00021 0.00185 -0.00402 -0.00193 1.78163 A38 1.93919 0.00011 0.00098 0.00214 0.00309 1.94228 A39 1.94351 -0.00052 0.00012 -0.00694 -0.00689 1.93662 A40 1.94419 -0.00024 -0.00670 0.00581 -0.00105 1.94314 A41 1.96129 0.00042 0.00600 0.00056 0.00663 1.96792 A42 1.89157 0.00002 -0.00212 0.00216 0.00006 1.89163 A43 1.89298 0.00050 -0.00121 0.00402 0.00281 1.89579 A44 1.91523 0.00002 -0.00245 0.00179 -0.00066 1.91457 A45 1.95517 -0.00028 0.00625 -0.00829 -0.00203 1.95314 A46 1.90995 -0.00043 -0.00422 -0.00174 -0.00597 1.90398 A47 1.89999 -0.00019 -0.00350 0.00015 -0.00335 1.89664 A48 1.89017 0.00037 0.00487 0.00408 0.00896 1.89913 A49 1.77705 0.00024 0.00327 -0.00259 0.00105 1.77810 A50 1.94827 -0.00026 -0.00075 -0.00329 -0.00405 1.94422 A51 1.94257 -0.00040 -0.00032 -0.00578 -0.00613 1.93644 A52 1.94889 0.00002 -0.00513 0.00902 0.00426 1.95314 A53 1.95613 0.00042 0.00549 0.00037 0.00537 1.96149 A54 1.89048 -0.00002 -0.00243 0.00193 -0.00056 1.88991 D1 3.11692 -0.00001 -0.00057 -0.00127 -0.00184 3.11508 D2 1.02611 0.00006 -0.00152 0.00042 -0.00110 1.02501 D3 -1.08939 -0.00003 -0.00094 -0.00104 -0.00198 -1.09137 D4 -2.95733 -0.00054 0.02242 -0.01029 0.01214 -2.94519 D5 -0.69073 -0.00012 0.00635 0.00857 0.01493 -0.67580 D6 1.38334 0.00062 0.01675 0.00470 0.02144 1.40478 D7 -0.36235 0.00016 0.00996 0.01087 0.02085 -0.34150 D8 -2.56849 -0.00016 0.01527 -0.00455 0.01080 -2.55768 D9 1.52247 0.00120 0.01754 0.00916 0.02660 1.54907 D10 1.08038 -0.00011 -0.05441 0.00560 -0.04884 1.03154 D11 -0.83622 -0.00070 -0.06306 0.00185 -0.06118 -0.89739 D12 -3.10605 0.00044 -0.04767 0.00571 -0.04195 3.13518 D13 -2.58025 0.00005 0.02894 -0.01465 0.01444 -2.56581 D14 0.56911 0.00026 -0.00900 0.04432 0.03517 0.60428 D15 -0.98598 0.00009 0.01396 -0.00006 0.01389 -0.97209 D16 1.14010 0.00009 0.01321 0.00157 0.01478 1.15488 D17 -3.06638 -0.00003 0.01349 -0.00163 0.01187 -3.05451 D18 -0.37209 0.00007 -0.05489 0.04424 -0.01063 -0.38272 D19 -2.93182 -0.00018 -0.04205 0.02821 -0.01424 -2.94606 D20 2.76291 -0.00011 -0.02253 -0.00579 -0.02802 2.73490 D21 0.20318 -0.00035 -0.00969 -0.02182 -0.03162 0.17156 D22 -0.28201 -0.00046 -0.03448 -0.02970 -0.06519 -0.34720 D23 -3.05753 0.00023 0.03597 -0.01287 0.02357 -3.03396 D24 2.86632 -0.00029 -0.06717 0.02141 -0.04716 2.81915 D25 0.09079 0.00040 0.00328 0.03825 0.04160 0.13239 D26 2.97103 -0.00052 -0.04675 -0.02722 -0.07380 2.89723 D27 0.89365 -0.00037 -0.04843 -0.02448 -0.07274 0.82091 D28 -1.20880 -0.00059 -0.04721 -0.02891 -0.07595 -1.28475 D29 -0.81052 -0.00021 -0.05654 -0.00959 -0.06630 -0.87682 D30 -2.88791 -0.00006 -0.05822 -0.00684 -0.06524 -2.95315 D31 1.29283 -0.00028 -0.05701 -0.01127 -0.06845 1.22438 D32 -0.38732 0.00012 0.01109 -0.00117 0.01021 -0.37710 D33 1.68804 0.00001 0.00486 0.00434 0.00933 1.69737 D34 -2.48472 -0.00024 0.00293 0.00380 0.00682 -2.47790 D35 -2.94857 -0.00048 0.02339 -0.02112 0.00249 -2.94608 D36 -0.87321 -0.00060 0.01717 -0.01561 0.00160 -0.87160 D37 1.23722 -0.00085 0.01523 -0.01615 -0.00091 1.23631 D38 2.94506 -0.00042 -0.07363 -0.03616 -0.10968 2.83538 D39 0.85945 -0.00021 -0.06631 -0.03752 -0.10373 0.75572 D40 -1.24065 -0.00050 -0.07490 -0.03846 -0.11325 -1.35390 D41 -0.60559 -0.00072 -0.14367 -0.05558 -0.19935 -0.80494 D42 -2.69120 -0.00050 -0.13636 -0.05693 -0.19340 -2.88460 D43 1.49189 -0.00080 -0.14494 -0.05788 -0.20292 1.28897 D44 -0.32008 -0.00038 0.00378 -0.03769 -0.03388 -0.35396 D45 1.76127 -0.00034 -0.00048 -0.03013 -0.03017 1.73110 D46 -2.40726 -0.00082 -0.00435 -0.03398 -0.03791 -2.44517 D47 -3.09188 -0.00035 0.06500 -0.02067 0.04305 -3.04882 D48 -1.01053 -0.00031 0.06073 -0.01311 0.04676 -0.96377 D49 1.10413 -0.00079 0.05687 -0.01696 0.03903 1.14315 D50 0.40758 0.00024 -0.00824 0.02238 0.01402 0.42160 D51 -1.67332 0.00039 -0.00719 0.02354 0.01619 -1.65713 D52 2.48517 0.00010 -0.00415 0.01425 0.00992 2.49508 D53 -1.66424 0.00010 -0.00755 0.01947 0.01198 -1.65226 D54 2.53804 0.00026 -0.00650 0.02064 0.01414 2.55219 D55 0.41334 -0.00003 -0.00345 0.01135 0.00787 0.42122 D56 2.49254 -0.00005 -0.00423 0.01204 0.00789 2.50043 D57 0.41163 0.00011 -0.00318 0.01321 0.01006 0.42169 D58 -1.71307 -0.00018 -0.00013 0.00392 0.00379 -1.70928 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.291946 0.001800 NO RMS Displacement 0.057435 0.001200 NO Predicted change in Energy=-4.346800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953034 0.723947 0.293148 2 1 0 0.971380 0.789831 0.741423 3 1 0 2.245665 1.684787 -0.104631 4 1 0 2.670388 0.412447 1.043293 5 8 0 1.865246 -0.233504 -0.744063 6 15 0 3.163247 -0.538598 -1.638099 7 7 0 2.649739 -1.401595 -2.850534 8 8 0 3.935315 0.657807 -1.934312 9 8 0 3.996207 -1.536660 -0.710585 10 6 0 3.479993 -2.767531 -0.268393 11 1 0 2.541875 -2.632931 0.255884 12 1 0 3.332858 -3.443491 -1.102431 13 1 0 4.209626 -3.191022 0.406603 14 6 0 2.075866 -2.128908 -3.695497 15 7 0 2.723671 -2.934195 -4.592145 16 7 0 0.737261 -2.238831 -3.908003 17 6 0 4.098786 -2.674957 -4.959181 18 6 0 1.794241 -3.430196 -5.584209 19 6 0 -0.240271 -1.846509 -2.920319 20 6 0 0.448995 -3.281091 -4.866157 21 1 0 4.491485 -3.545986 -5.470139 22 1 0 4.681517 -2.497390 -4.068984 23 1 0 4.186631 -1.810862 -5.613310 24 1 0 1.827390 -2.830122 -6.491544 25 1 0 2.018029 -4.457207 -5.845558 26 1 0 -1.199103 -1.730004 -3.410044 27 1 0 0.046836 -0.905410 -2.478533 28 1 0 -0.340226 -2.588658 -2.130989 29 1 0 0.148377 -4.202480 -4.371910 30 1 0 -0.346060 -2.980682 -5.537781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081173 0.000000 3 H 1.080312 1.772161 0.000000 4 H 1.083673 1.766401 1.765494 0.000000 5 O 1.414294 2.013177 2.057530 2.064012 0.000000 6 P 2.605446 3.497303 2.852529 2.887431 1.605362 7 N 3.858246 4.530055 4.150784 4.295702 2.533196 8 O 2.982514 3.995235 2.693945 3.244437 2.548787 9 O 3.208175 4.082949 3.716087 2.938180 2.498066 10 C 3.851929 4.468523 4.623151 3.533871 3.042197 11 H 3.408336 3.797039 4.342856 3.148151 2.686070 12 H 4.606419 5.186270 5.336368 4.462203 3.547721 13 H 4.520184 5.142523 5.281290 3.969838 3.945512 14 C 4.905421 5.424499 5.240936 5.409997 3.513955 15 N 6.151583 6.736902 6.457652 6.554465 4.778949 16 N 5.282596 5.553806 5.668835 5.939830 3.912058 17 C 6.613907 7.367653 6.782925 6.899425 5.358788 18 C 7.198989 7.648487 7.509501 7.710857 5.800939 19 C 4.663068 4.671910 5.155388 5.411565 3.430900 20 C 6.702305 6.949118 7.110562 7.314260 5.318384 21 H 7.608649 8.353080 7.822619 7.836477 6.340777 22 H 6.070406 6.907312 6.256203 6.216684 4.910362 23 H 6.804444 7.581825 6.806794 7.180003 5.620182 24 H 7.660238 8.133427 7.832752 8.246130 6.306932 25 H 8.033199 8.486177 8.410359 8.461404 6.624821 26 H 5.447153 5.319328 5.869666 6.276565 4.328649 27 H 3.737729 3.754563 4.144802 4.585088 2.601242 28 H 4.702003 4.624419 5.390296 5.305327 3.512039 29 H 7.020630 7.193516 7.567575 7.548676 5.644615 30 H 7.280786 7.441829 7.615954 7.995174 5.951184 6 7 8 9 10 6 P 0.000000 7 N 1.574310 0.000000 8 O 1.454378 2.594861 0.000000 9 O 1.596945 2.531916 2.513345 0.000000 10 C 2.635255 3.036866 3.836085 1.406078 0.000000 11 H 2.891282 3.343301 4.191372 2.061785 1.083074 12 H 2.958735 2.773419 4.227958 2.056593 1.083600 13 H 3.508714 4.030415 4.513161 2.007628 1.080430 14 C 2.818576 1.253905 3.784852 3.598356 3.758252 15 N 3.828642 2.321107 4.629756 4.317286 4.392565 16 N 3.732112 2.340251 4.744841 4.619226 4.587904 17 C 4.058183 2.857898 4.503762 4.399637 4.732332 18 C 5.080089 3.509997 5.883682 5.673300 5.615940 19 C 3.865056 2.924889 4.967830 4.788181 4.660618 20 C 5.030784 3.526828 6.022048 5.735375 5.530834 21 H 5.049072 3.853929 5.521166 5.189994 5.356049 22 H 3.471486 2.610270 3.881870 3.559704 3.995138 23 H 4.297473 3.187862 4.437625 4.914077 5.475645 24 H 5.530961 3.996736 6.113703 6.308430 6.439148 25 H 5.862571 4.325042 6.718423 6.229825 6.008087 26 H 4.856886 3.903138 5.851639 5.857961 5.730652 27 H 3.248523 2.675760 4.226121 4.372831 4.487626 28 H 4.089011 3.296477 5.372008 4.682830 4.253861 29 H 5.476057 4.051711 6.626098 5.942869 5.477006 30 H 5.786755 4.323150 6.674861 6.651489 6.515410 11 12 13 14 15 11 H 0.000000 12 H 1.768526 0.000000 13 H 1.765100 1.763419 0.000000 14 C 4.010563 3.167357 4.744286 0.000000 15 N 4.860782 3.578909 5.221255 1.368253 0.000000 16 N 4.555206 4.007438 5.619592 1.359818 2.213008 17 C 5.442669 4.006470 5.391683 2.446890 1.446672 18 C 5.941488 4.738549 6.463831 2.310821 1.447082 19 C 4.295005 4.315359 5.716443 2.458687 3.572536 20 C 5.570957 4.744330 6.477071 2.311856 2.317233 21 H 6.117351 4.519932 5.894196 3.315521 2.066477 22 H 4.827103 3.393291 4.553536 2.657948 2.073079 23 H 6.150484 4.872620 6.176142 2.869579 2.108294 24 H 6.788016 5.628960 7.306828 2.893323 2.102824 25 H 6.389835 5.025300 6.745060 3.169713 2.094884 26 H 5.315000 5.366543 6.779065 3.311499 4.270315 27 H 4.084922 4.374180 5.556695 2.663627 3.968472 28 H 3.742410 3.908992 5.244366 2.914886 3.945143 29 H 5.441397 4.626714 6.352242 2.910748 2.879096 30 H 6.482874 5.781086 7.492278 3.159946 3.212419 16 17 18 19 20 16 N 0.000000 17 C 3.548948 0.000000 18 C 2.312190 2.504390 0.000000 19 C 1.443954 4.865254 3.707238 0.000000 20 C 1.444806 3.700949 1.532161 2.513841 0.000000 21 H 4.271196 1.083504 2.702137 5.637315 4.095935 22 H 3.955998 1.078682 3.391518 5.095790 4.377661 23 H 3.871612 1.087318 2.889051 5.181788 4.085307 24 H 2.865780 2.744349 1.088322 4.242212 2.178355 25 H 3.211803 2.879519 1.083114 4.524675 2.191881 26 H 2.063098 5.600034 4.071579 1.082941 2.691164 27 H 2.073181 5.069833 4.367286 1.078551 3.392099 28 H 2.107400 5.264119 4.145946 1.088034 2.929757 29 H 2.101883 4.275973 2.185169 2.794416 1.087937 30 H 2.092870 4.492761 2.187489 2.854583 1.083254 21 22 23 24 25 21 H 0.000000 22 H 1.760369 0.000000 23 H 1.767509 1.761015 0.000000 24 H 2.941620 3.758397 2.715916 0.000000 25 H 2.662564 3.753834 3.429273 1.760979 0.000000 26 H 6.318589 5.966973 5.819540 4.457080 4.870246 27 H 5.973044 5.152107 5.271107 4.793657 5.276146 28 H 5.950784 5.383499 5.764023 4.875583 4.780258 29 H 4.527657 4.852675 4.854730 3.032376 2.394185 30 H 4.870933 5.259987 4.681823 2.378281 2.804242 26 27 28 29 30 26 H 0.000000 27 H 1.760690 0.000000 28 H 1.763785 1.761796 0.000000 29 H 2.975571 3.803400 2.804439 0.000000 30 H 2.611348 3.717542 3.429278 1.759691 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.481212 1.322926 -0.372347 2 1 0 3.648416 2.366903 -0.146313 3 1 0 3.721712 1.122964 -1.406392 4 1 0 4.108111 0.712101 0.266586 5 8 0 2.112680 1.065381 -0.125326 6 15 0 1.531282 -0.404825 -0.403998 7 7 0 -0.034300 -0.265741 -0.314202 8 8 0 2.091957 -1.013323 -1.600070 9 8 0 1.976326 -1.207067 0.903127 10 6 0 1.579026 -0.825972 2.196949 11 1 0 1.854652 0.200649 2.404621 12 1 0 0.508843 -0.943583 2.319689 13 1 0 2.089184 -1.480450 2.888850 14 6 0 -1.242252 0.020315 -0.137284 15 7 0 -2.240368 -0.900732 0.028708 16 7 0 -1.794357 1.262631 -0.106717 17 6 0 -2.078351 -2.258993 -0.442181 18 6 0 -3.534644 -0.258837 -0.054165 19 6 0 -1.014126 2.453028 0.136590 20 6 0 -3.189850 1.200101 0.262274 21 1 0 -2.854747 -2.873524 -0.002245 22 1 0 -1.115580 -2.634609 -0.133085 23 1 0 -2.147558 -2.322315 -1.525446 24 1 0 -3.961579 -0.357672 -1.050360 25 1 0 -4.227159 -0.689692 0.658522 26 1 0 -1.585833 3.313551 -0.188086 27 1 0 -0.095456 2.406957 -0.426611 28 1 0 -0.773651 2.572306 1.190992 29 1 0 -3.332602 1.431644 1.315658 30 1 0 -3.776597 1.898695 -0.321793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0268121 0.4197282 0.3635163 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1171.2312103806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.16D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.004944 0.000562 0.001445 Ang= -0.59 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11484976 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000253668 0.000687837 0.000683568 2 1 0.000329341 0.000055295 -0.000027620 3 1 -0.000048504 -0.000145324 0.000213539 4 1 -0.000162861 0.000046364 -0.000196257 5 8 -0.000008075 -0.000536767 -0.001168350 6 15 0.001334745 0.003007151 -0.001082446 7 7 0.003286815 -0.003693200 0.000378542 8 8 -0.001882240 -0.001643426 0.001189087 9 8 -0.000474420 0.000080366 0.001198500 10 6 0.001012736 0.000235109 -0.000248984 11 1 -0.000093109 0.000040891 0.000005193 12 1 -0.000086022 -0.000063588 0.000043832 13 1 -0.000133606 -0.000022722 -0.000019875 14 6 -0.001864134 0.002243123 -0.002169170 15 7 -0.000424487 0.002106595 0.000372055 16 7 -0.000142261 -0.000448632 0.001511113 17 6 0.000074503 -0.001363232 0.000870064 18 6 -0.001211116 -0.000939930 0.000242583 19 6 0.000085997 0.000936027 -0.000353252 20 6 0.000372780 -0.000549170 -0.002133106 21 1 -0.000007165 0.000369837 0.000404718 22 1 -0.000071751 0.000263469 -0.000231821 23 1 0.000009234 -0.000302440 -0.000137058 24 1 -0.000090160 0.000418345 0.000361872 25 1 -0.000306232 0.000425676 -0.000490076 26 1 0.000073921 0.000341850 0.000113322 27 1 0.000318484 -0.000630267 0.000234791 28 1 -0.000188132 0.000005745 -0.000273658 29 1 0.000776282 -0.000360521 0.000261365 30 1 -0.000226895 -0.000564460 0.000447530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693200 RMS 0.000972061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541804 RMS 0.000644152 Search for a local minimum. Step number 11 out of a maximum of 152 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 10 11 DE= -7.92D-04 DEPred=-4.35D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 2.7606D+00 1.4104D+00 Trust test= 1.82D+00 RLast= 4.70D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00218 0.00694 0.01071 0.01421 0.01779 Eigenvalues --- 0.01788 0.01790 0.01967 0.02604 0.02847 Eigenvalues --- 0.03025 0.03567 0.04493 0.04768 0.05662 Eigenvalues --- 0.06001 0.06093 0.07305 0.07626 0.07687 Eigenvalues --- 0.07997 0.08290 0.08442 0.08615 0.10277 Eigenvalues --- 0.10364 0.10538 0.10720 0.10743 0.13365 Eigenvalues --- 0.14224 0.15535 0.15876 0.15986 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16037 0.16107 0.16250 0.18795 Eigenvalues --- 0.20165 0.21179 0.22062 0.22348 0.23619 Eigenvalues --- 0.24486 0.25032 0.25502 0.28029 0.31297 Eigenvalues --- 0.31837 0.33039 0.33632 0.33685 0.33776 Eigenvalues --- 0.33822 0.33865 0.33931 0.33996 0.34081 Eigenvalues --- 0.34195 0.34915 0.35070 0.35162 0.35482 Eigenvalues --- 0.35646 0.36395 0.39627 0.42672 0.43375 Eigenvalues --- 0.43647 0.44315 0.46782 0.47146 0.52765 Eigenvalues --- 0.55475 0.76136 0.81269 1.50337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-7.41385905D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68053 -0.20098 -1.34566 0.86611 Iteration 1 RMS(Cart)= 0.05031514 RMS(Int)= 0.00133022 Iteration 2 RMS(Cart)= 0.00145427 RMS(Int)= 0.00054034 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00054034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04312 -0.00031 0.00001 -0.00011 -0.00010 2.04302 R2 2.04149 -0.00022 -0.00071 0.00040 -0.00031 2.04118 R3 2.04784 -0.00026 -0.00085 0.00029 -0.00056 2.04729 R4 2.67263 0.00092 0.00197 0.00012 0.00209 2.67472 R5 3.03370 -0.00014 -0.00580 0.00222 -0.00357 3.03012 R6 2.97502 0.00126 -0.01079 0.00466 -0.00613 2.96889 R7 2.74838 -0.00259 0.00287 -0.00582 -0.00295 2.74543 R8 3.01779 0.00052 0.00060 -0.00044 0.00016 3.01795 R9 2.36954 0.00081 -0.00124 0.00032 -0.00093 2.36861 R10 2.65710 -0.00049 0.00048 -0.00134 -0.00086 2.65624 R11 2.04671 0.00009 -0.00102 0.00095 -0.00008 2.04664 R12 2.04771 0.00002 0.00022 0.00014 0.00036 2.04806 R13 2.04172 -0.00009 0.00003 -0.00015 -0.00012 2.04160 R14 2.58562 -0.00126 0.01458 -0.01312 0.00148 2.58710 R15 2.56968 -0.00015 0.01230 -0.00696 0.00477 2.57445 R16 2.73381 -0.00041 -0.00142 -0.00236 -0.00379 2.73003 R17 2.73459 0.00106 -0.00138 0.00064 -0.00015 2.73444 R18 2.72868 -0.00021 -0.00117 -0.00067 -0.00185 2.72683 R19 2.73029 0.00121 0.00457 -0.00123 0.00296 2.73325 R20 2.04753 -0.00049 0.00143 -0.00019 0.00124 2.04877 R21 2.03841 -0.00019 0.00021 0.00015 0.00036 2.03878 R22 2.05473 -0.00016 0.00030 -0.00006 0.00025 2.05498 R23 2.89537 -0.00124 -0.00364 -0.00340 -0.00676 2.88861 R24 2.05663 -0.00007 0.00154 -0.00082 0.00072 2.05735 R25 2.04679 -0.00035 -0.00028 0.00059 0.00031 2.04710 R26 2.04646 -0.00008 0.00105 0.00061 0.00166 2.04813 R27 2.03817 -0.00037 0.00073 -0.00085 -0.00013 2.03804 R28 2.05609 -0.00019 0.00153 -0.00080 0.00073 2.05682 R29 2.05590 0.00021 0.00115 -0.00015 0.00100 2.05690 R30 2.04705 -0.00027 -0.00108 0.00037 -0.00071 2.04634 A1 1.92241 -0.00009 0.00161 -0.00025 0.00135 1.92376 A2 1.90873 -0.00007 0.00138 -0.00056 0.00081 1.90955 A3 1.86394 0.00019 -0.00178 0.00117 -0.00062 1.86333 A4 1.90840 -0.00008 0.00373 -0.00237 0.00136 1.90976 A5 1.92719 0.00020 -0.00289 0.00191 -0.00098 1.92621 A6 1.93281 -0.00014 -0.00212 0.00017 -0.00195 1.93086 A7 2.07933 0.00032 0.00473 -0.00252 0.00221 2.08154 A8 1.84351 -0.00175 0.01117 -0.00853 0.00268 1.84619 A9 1.96742 -0.00046 0.00004 -0.00322 -0.00318 1.96424 A10 1.78959 0.00015 0.00983 -0.00784 0.00198 1.79158 A11 2.05697 0.00079 -0.01122 0.00771 -0.00356 2.05340 A12 1.84921 0.00178 -0.00887 0.01093 0.00196 1.85117 A13 1.93427 -0.00051 0.00187 -0.00062 0.00112 1.93539 A14 2.97535 -0.00454 -0.03638 0.00875 -0.02763 2.94772 A15 2.13918 0.00100 0.00556 0.00083 0.00639 2.14557 A16 1.94060 -0.00013 -0.00146 0.00210 0.00063 1.94124 A17 1.93250 0.00014 -0.00229 0.00219 -0.00010 1.93240 A18 1.86677 0.00015 0.00032 0.00008 0.00039 1.86716 A19 1.90974 -0.00009 0.00171 -0.00251 -0.00081 1.90893 A20 1.90840 -0.00004 0.00157 -0.00151 0.00006 1.90846 A21 1.90503 -0.00004 0.00020 -0.00036 -0.00016 1.90487 A22 2.17280 0.00054 -0.00383 -0.00133 -0.00446 2.16835 A23 2.21771 -0.00066 0.01433 -0.00356 0.01148 2.22919 A24 1.89239 0.00013 -0.01040 0.00497 -0.00678 1.88561 A25 2.10695 -0.00009 0.00763 0.00048 0.00941 2.11636 A26 1.92507 0.00001 0.00355 -0.00370 0.00086 1.92593 A27 2.09208 0.00027 0.00563 0.00067 0.00695 2.09903 A28 2.13834 -0.00060 0.01277 -0.00647 0.00952 2.14786 A29 1.93730 -0.00008 -0.00557 -0.00101 -0.00502 1.93228 A30 2.11128 0.00073 -0.02792 0.01166 -0.01288 2.09840 A31 1.89663 0.00014 0.00521 -0.00321 0.00201 1.89863 A32 1.91094 0.00013 0.00089 -0.00166 -0.00075 1.91019 A33 1.95178 0.00000 0.00038 -0.00146 -0.00107 1.95071 A34 1.90256 -0.00008 -0.00477 0.00432 -0.00045 1.90212 A35 1.90274 -0.00011 -0.00431 0.00235 -0.00195 1.90079 A36 1.89865 -0.00008 0.00230 -0.00014 0.00219 1.90084 A37 1.78163 0.00010 -0.00636 -0.00117 -0.00709 1.77454 A38 1.94228 -0.00014 0.00250 -0.00245 -0.00010 1.94218 A39 1.93662 0.00021 -0.00488 0.00654 0.00162 1.93824 A40 1.94314 0.00013 -0.00777 0.00920 0.00121 1.94435 A41 1.96792 -0.00034 0.01521 -0.01309 0.00217 1.97009 A42 1.89163 0.00003 0.00087 0.00090 0.00182 1.89344 A43 1.89579 0.00032 0.00116 0.00344 0.00460 1.90040 A44 1.91457 -0.00022 0.00106 -0.00197 -0.00092 1.91365 A45 1.95314 -0.00005 0.00376 -0.00713 -0.00336 1.94977 A46 1.90398 0.00009 -0.00899 0.00622 -0.00277 1.90120 A47 1.89664 -0.00006 -0.00422 0.00281 -0.00141 1.89524 A48 1.89913 -0.00008 0.00679 -0.00298 0.00380 1.90294 A49 1.77810 -0.00023 -0.00115 -0.00234 -0.00421 1.77389 A50 1.94422 0.00018 -0.00637 0.00042 -0.00564 1.93858 A51 1.93644 0.00006 -0.00279 0.00354 0.00113 1.93757 A52 1.95314 -0.00045 -0.00722 0.00305 -0.00383 1.94932 A53 1.96149 0.00043 0.01687 -0.00673 0.01025 1.97174 A54 1.88991 0.00001 0.00023 0.00188 0.00185 1.89176 D1 3.11508 0.00006 0.00184 -0.00104 0.00080 3.11588 D2 1.02501 -0.00005 0.00260 -0.00251 0.00009 1.02510 D3 -1.09137 0.00000 0.00125 -0.00092 0.00033 -1.09105 D4 -2.94519 0.00065 -0.00745 0.00789 0.00050 -2.94470 D5 -0.67580 -0.00002 -0.01323 0.00893 -0.00431 -0.68011 D6 1.40478 -0.00076 -0.00518 0.00188 -0.00334 1.40143 D7 -0.34150 -0.00023 0.00667 0.00224 0.00891 -0.33259 D8 -2.55768 0.00133 0.00515 0.00829 0.01354 -2.54414 D9 1.54907 -0.00005 0.01862 -0.00557 0.01295 1.56202 D10 1.03154 0.00002 0.00053 0.00589 0.00637 1.03791 D11 -0.89739 0.00126 -0.01259 0.01452 0.00197 -0.89542 D12 3.13518 -0.00068 0.00696 -0.00267 0.00431 3.13949 D13 -2.56581 0.00017 0.00720 0.01187 0.01915 -2.54666 D14 0.60428 -0.00036 -0.00677 0.00802 0.00117 0.60545 D15 -0.97209 0.00004 0.00643 -0.00238 0.00405 -0.96804 D16 1.15488 -0.00006 0.00600 -0.00262 0.00339 1.15827 D17 -3.05451 0.00006 0.00516 -0.00179 0.00337 -3.05114 D18 -0.38272 0.00024 0.00911 0.01029 0.02004 -0.36268 D19 -2.94606 -0.00016 -0.02538 0.01432 -0.01094 -2.95701 D20 2.73490 0.00067 0.02121 0.01342 0.03526 2.77016 D21 0.17156 0.00027 -0.01327 0.01745 0.00427 0.17583 D22 -0.34720 0.00048 0.01507 0.00201 0.01758 -0.32962 D23 -3.03396 0.00015 0.05015 -0.01054 0.03974 -2.99422 D24 2.81915 0.00000 0.00313 -0.00127 0.00197 2.82112 D25 0.13239 -0.00032 0.03821 -0.01382 0.02413 0.15652 D26 2.89723 -0.00039 -0.05631 -0.00350 -0.05941 2.83783 D27 0.82091 -0.00045 -0.05415 -0.00586 -0.05962 0.76129 D28 -1.28475 -0.00043 -0.05797 -0.00362 -0.06117 -1.34592 D29 -0.87682 -0.00005 -0.01752 -0.00932 -0.02723 -0.90405 D30 -2.95315 -0.00011 -0.01535 -0.01168 -0.02744 -2.98059 D31 1.22438 -0.00009 -0.01917 -0.00943 -0.02900 1.19538 D32 -0.37710 -0.00040 -0.01553 -0.01401 -0.02926 -0.40636 D33 1.69737 -0.00025 -0.02687 -0.00505 -0.03187 1.66551 D34 -2.47790 -0.00016 -0.02739 -0.00111 -0.02852 -2.50642 D35 -2.94608 -0.00066 -0.05126 -0.00995 -0.06085 -3.00692 D36 -0.87160 -0.00051 -0.06259 -0.00100 -0.06346 -0.93506 D37 1.23631 -0.00042 -0.06311 0.00294 -0.06011 1.17620 D38 2.83538 -0.00043 -0.08859 -0.00702 -0.09463 2.74075 D39 0.75572 -0.00060 -0.07899 -0.01547 -0.09348 0.66224 D40 -1.35390 -0.00032 -0.09074 -0.00568 -0.09545 -1.44934 D41 -0.80494 -0.00032 -0.11802 0.00293 -0.11606 -0.92100 D42 -2.88460 -0.00049 -0.10841 -0.00552 -0.11491 -2.99951 D43 1.28897 -0.00022 -0.12017 0.00427 -0.11688 1.17209 D44 -0.35396 0.00005 -0.04632 0.00493 -0.04123 -0.39519 D45 1.73110 -0.00053 -0.05804 0.00735 -0.05063 1.68047 D46 -2.44517 -0.00035 -0.06409 0.01245 -0.05134 -2.49651 D47 -3.04882 0.00012 -0.02406 -0.00204 -0.02643 -3.07526 D48 -0.96377 -0.00045 -0.03578 0.00039 -0.03583 -0.99960 D49 1.14315 -0.00027 -0.04183 0.00549 -0.03654 1.10661 D50 0.42160 0.00002 0.03529 0.00506 0.03992 0.46152 D51 -1.65713 0.00016 0.04627 0.00450 0.05067 -1.60646 D52 2.49508 0.00016 0.03919 0.00471 0.04355 2.53863 D53 -1.65226 0.00007 0.03929 0.00435 0.04347 -1.60880 D54 2.55219 0.00020 0.05027 0.00379 0.05422 2.60641 D55 0.42122 0.00020 0.04319 0.00401 0.04710 0.46832 D56 2.50043 0.00017 0.03288 0.00585 0.03862 2.53904 D57 0.42169 0.00031 0.04386 0.00529 0.04937 0.47106 D58 -1.70928 0.00031 0.03678 0.00550 0.04225 -1.66703 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.235046 0.001800 NO RMS Displacement 0.050345 0.001200 NO Predicted change in Energy=-3.955567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924176 0.697358 0.304117 2 1 0 0.939309 0.742176 0.747790 3 1 0 2.205962 1.667481 -0.078215 4 1 0 2.641971 0.382526 1.052018 5 8 0 1.854941 -0.245909 -0.748887 6 15 0 3.158483 -0.521934 -1.640911 7 7 0 2.664995 -1.370823 -2.867333 8 8 0 3.910268 0.689867 -1.918471 9 8 0 4.004439 -1.519592 -0.724646 10 6 0 3.516321 -2.767899 -0.301271 11 1 0 2.571787 -2.663836 0.218333 12 1 0 3.390828 -3.436669 -1.144832 13 1 0 4.251923 -3.182179 0.372863 14 6 0 2.079194 -2.095719 -3.705434 15 7 0 2.719111 -2.918652 -4.592869 16 7 0 0.738051 -2.209978 -3.915801 17 6 0 4.103864 -2.707669 -4.946441 18 6 0 1.784239 -3.423104 -5.575397 19 6 0 -0.248612 -1.803660 -2.944418 20 6 0 0.454472 -3.291727 -4.833079 21 1 0 4.490998 -3.614295 -5.397616 22 1 0 4.672453 -2.488225 -4.056203 23 1 0 4.219851 -1.886641 -5.650007 24 1 0 1.796022 -2.816970 -6.479684 25 1 0 2.016963 -4.446255 -5.844638 26 1 0 -1.183493 -1.605624 -3.455739 27 1 0 0.078174 -0.902035 -2.451051 28 1 0 -0.419036 -2.575723 -2.196395 29 1 0 0.201744 -4.204128 -4.296040 30 1 0 -0.371397 -3.040162 -5.486743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081118 0.000000 3 H 1.080148 1.772818 0.000000 4 H 1.083377 1.766624 1.765968 0.000000 5 O 1.415402 2.013638 2.057688 2.063397 0.000000 6 P 2.606399 3.496941 2.853569 2.887334 1.603471 7 N 3.858015 4.529004 4.149842 4.293726 2.531686 8 O 2.980690 3.992278 2.692012 3.244510 2.543221 9 O 3.209473 4.083955 3.716158 2.937841 2.498640 10 C 3.861273 4.479079 4.630270 3.538511 3.053028 11 H 3.424088 3.813952 4.356843 3.159157 2.701065 12 H 4.619600 5.201414 5.347329 4.469137 3.563239 13 H 4.524814 5.149228 5.282862 3.969927 3.952914 14 C 4.888947 5.402240 5.228237 5.393679 3.494747 15 N 6.139048 6.715057 6.455853 6.539761 4.760939 16 N 5.259962 5.523115 5.649471 5.918210 3.890289 17 C 6.626734 7.371574 6.814954 6.904198 5.360725 18 C 7.180979 7.618803 7.504060 7.690328 5.778820 19 C 4.639943 4.639487 5.127267 5.395032 3.416412 20 C 6.668104 6.903155 7.090148 7.274590 5.283838 21 H 7.595307 8.328226 7.836746 7.809690 6.317080 22 H 6.059155 6.888411 6.259222 6.201451 4.889243 23 H 6.884676 7.655354 6.908864 7.249549 5.683817 24 H 7.641131 8.101720 7.826696 8.226722 6.281390 25 H 8.017016 8.458207 8.406256 8.442253 6.605742 26 H 5.394241 5.261949 5.797352 6.237530 4.290448 27 H 3.681947 3.698320 4.093928 4.527101 2.546520 28 H 4.738804 4.639158 5.420524 5.354735 3.562903 29 H 6.939220 7.102827 7.502182 7.456127 5.566223 30 H 7.264486 7.409010 7.619505 7.971861 5.933945 6 7 8 9 10 6 P 0.000000 7 N 1.571068 0.000000 8 O 1.452819 2.587951 0.000000 9 O 1.597030 2.531275 2.513125 0.000000 10 C 2.639516 3.043231 3.837536 1.405623 0.000000 11 H 2.896333 3.346925 4.195806 2.061794 1.083034 12 H 2.965765 2.785959 4.230442 2.056273 1.083788 13 H 3.511097 4.037106 4.512170 2.007478 1.080367 14 C 2.811391 1.253415 3.782269 3.594940 3.755728 15 N 3.827710 2.318658 4.646791 4.309592 4.367618 16 N 3.726004 2.348739 4.739344 4.618376 4.592918 17 C 4.074029 2.860103 4.555143 4.386909 4.682568 18 C 5.077943 3.510156 5.899969 5.664135 5.589795 19 C 3.866554 2.946590 4.956463 4.805884 4.700075 20 C 5.017307 3.527100 6.024164 5.711563 5.494234 21 H 5.044911 3.843148 5.564846 5.144042 5.257292 22 H 3.462953 2.586868 3.905265 3.533238 3.938830 23 H 4.365980 3.229074 4.545173 4.943714 5.466310 24 H 5.526049 3.986920 6.129650 6.299267 6.413629 25 H 5.862993 4.329269 6.736404 6.223322 5.982799 26 H 4.829155 3.900283 5.794728 5.863524 5.778392 27 H 3.207664 2.661709 4.183628 4.333291 4.463616 28 H 4.162361 3.378341 5.429935 4.780020 4.372124 29 H 5.417616 4.017016 6.584616 5.867033 5.385848 30 H 5.795856 4.343693 6.706589 6.643617 6.486725 11 12 13 14 15 11 H 0.000000 12 H 1.768140 0.000000 13 H 1.765054 1.763419 0.000000 14 C 3.995166 3.174149 4.746963 0.000000 15 N 4.820197 3.550846 5.203600 1.369034 0.000000 16 N 4.545287 4.027440 5.628953 1.362341 2.210258 17 C 5.387399 3.936000 5.342478 2.452319 1.444669 18 C 5.896102 4.712878 6.444323 2.312079 1.447003 19 C 4.324066 4.376157 5.758427 2.466399 3.573231 20 C 5.513078 4.716605 6.444724 2.311220 2.307699 21 H 6.010460 4.396373 5.791572 3.314567 2.066669 22 H 4.766057 3.319366 4.502782 2.646147 2.070947 23 H 6.144718 4.835956 6.160715 2.899567 2.105898 24 H 6.744531 5.602507 7.288500 2.880426 2.102975 25 H 6.343853 4.999495 6.726831 3.178850 2.096070 26 H 5.359174 5.442190 6.832823 3.308726 4.271701 27 H 4.055571 4.370842 5.531160 2.646212 3.953312 28 H 3.844958 4.045007 5.365328 2.957830 3.963415 29 H 5.326271 4.548556 6.264741 2.884271 2.842128 30 H 6.430540 5.758798 7.465269 3.173394 3.219474 16 17 18 19 20 16 N 0.000000 17 C 3.555083 0.000000 18 C 2.306609 2.507607 0.000000 19 C 1.442977 4.875385 3.698261 0.000000 20 C 1.446374 3.697572 1.528586 2.505137 0.000000 21 H 4.272294 1.084160 2.719320 5.635644 4.088556 22 H 3.946727 1.078875 3.394661 5.091323 4.363544 23 H 3.903197 1.087449 2.880710 5.224391 4.101185 24 H 2.839232 2.772890 1.088702 4.207782 2.176340 25 H 3.218224 2.860874 1.083278 4.530719 2.190334 26 H 2.066212 5.602932 4.074754 1.083822 2.724508 27 H 2.071628 5.068873 4.362108 1.078483 3.395038 28 H 2.104513 5.294978 4.121908 1.088422 2.868411 29 H 2.099724 4.229533 2.179689 2.791406 1.088466 30 H 2.094741 4.520004 2.191181 2.829740 1.082876 21 22 23 24 25 21 H 0.000000 22 H 1.760781 0.000000 23 H 1.766921 1.762657 0.000000 24 H 3.011560 3.775605 2.725587 0.000000 25 H 2.648176 3.752867 3.382636 1.762574 0.000000 26 H 6.324990 5.952449 5.838657 4.414648 4.900913 27 H 5.959163 5.118585 5.325060 4.779944 5.276062 28 H 5.952721 5.421236 5.824220 4.828172 4.768926 29 H 4.467558 4.794693 4.832096 3.038788 2.398291 30 H 4.896985 5.271764 4.736752 2.394462 2.794540 26 27 28 29 30 26 H 0.000000 27 H 1.759613 0.000000 28 H 1.763925 1.764453 0.000000 29 H 3.062224 3.784583 2.728659 0.000000 30 H 2.615794 3.740204 3.323306 1.760989 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.469850 1.346520 -0.302322 2 1 0 3.622782 2.384367 -0.040973 3 1 0 3.727066 1.180515 -1.338181 4 1 0 4.090994 0.721304 0.327750 5 8 0 2.099228 1.068455 -0.084519 6 15 0 1.534115 -0.395148 -0.415626 7 7 0 -0.030807 -0.274493 -0.346955 8 8 0 2.114739 -0.956305 -1.623376 9 8 0 1.969266 -1.237113 0.869771 10 6 0 1.552119 -0.913399 2.172450 11 1 0 1.807740 0.108681 2.423393 12 1 0 0.482570 -1.052870 2.278333 13 1 0 2.065305 -1.585974 2.844370 14 6 0 -1.234612 0.023305 -0.164688 15 7 0 -2.238023 -0.892996 0.002083 16 7 0 -1.785887 1.267781 -0.106819 17 6 0 -2.088941 -2.257995 -0.446937 18 6 0 -3.528955 -0.242133 -0.058671 19 6 0 -1.012528 2.460658 0.140449 20 6 0 -3.168080 1.195952 0.313158 21 1 0 -2.837973 -2.870254 0.042443 22 1 0 -1.108990 -2.619829 -0.177226 23 1 0 -2.212272 -2.343993 -1.523941 24 1 0 -3.953445 -0.299117 -1.059587 25 1 0 -4.225963 -0.694558 0.636299 26 1 0 -1.551861 3.315671 -0.250375 27 1 0 -0.061508 2.386992 -0.362800 28 1 0 -0.840238 2.615629 1.203917 29 1 0 -3.261429 1.370176 1.383528 30 1 0 -3.770475 1.930682 -0.206375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0229979 0.4218400 0.3640667 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1171.8002992902 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.14D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999942 -0.010709 0.001187 0.000483 Ang= -1.24 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11534314 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.000229792 -0.000048856 0.000004312 2 1 0.000359192 0.000134464 -0.000002816 3 1 -0.000039789 -0.000085860 0.000252816 4 1 -0.000096558 0.000175497 -0.000007710 5 8 -0.001368094 -0.000519537 0.000412767 6 15 0.001744620 0.004336268 0.001017778 7 7 0.001897189 -0.004668226 -0.002347615 8 8 0.000025304 0.000090179 0.001000801 9 8 -0.000123326 0.000366414 0.001189891 10 6 0.000620283 0.000243221 -0.000697732 11 1 -0.000173604 0.000117202 0.000105406 12 1 -0.000087348 -0.000026687 0.000073534 13 1 -0.000115833 -0.000005637 0.000010027 14 6 -0.002643631 -0.002455978 -0.002472647 15 7 -0.001302558 0.001957467 0.000902051 16 7 -0.000197885 -0.000058242 0.000964302 17 6 0.000550433 -0.001025215 0.000160470 18 6 -0.000330954 -0.000952056 -0.000135246 19 6 0.000185847 0.001594900 0.000247961 20 6 0.000567250 0.000511939 -0.001054740 21 1 -0.000223204 0.000636473 0.000455230 22 1 -0.000212826 0.000363187 -0.000463102 23 1 0.000284374 -0.000159050 0.000070792 24 1 -0.000166849 0.000128400 0.000279151 25 1 -0.000242984 0.000552190 -0.000262116 26 1 0.000446995 -0.000104730 0.000082135 27 1 0.000270184 -0.000881089 0.000334143 28 1 -0.000000332 0.000374765 0.000027704 29 1 0.000411575 -0.000293533 -0.000110882 30 1 0.000192320 -0.000297870 -0.000036665 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668226 RMS 0.001036208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364936 RMS 0.000835243 Search for a local minimum. Step number 12 out of a maximum of 152 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 11 12 DE= -4.93D-04 DEPred=-3.96D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.7606D+00 1.0838D+00 Trust test= 1.25D+00 RLast= 3.61D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00479 0.01067 0.01376 0.01757 Eigenvalues --- 0.01787 0.01790 0.01945 0.02611 0.02845 Eigenvalues --- 0.03151 0.03547 0.04503 0.04890 0.05660 Eigenvalues --- 0.05996 0.06069 0.07319 0.07613 0.07697 Eigenvalues --- 0.07992 0.08297 0.08413 0.08640 0.10276 Eigenvalues --- 0.10379 0.10533 0.10716 0.10750 0.13570 Eigenvalues --- 0.14711 0.15464 0.15943 0.15985 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16032 0.16072 0.16115 0.16249 0.18813 Eigenvalues --- 0.20443 0.21099 0.22062 0.22543 0.23584 Eigenvalues --- 0.24459 0.25065 0.25580 0.27837 0.31295 Eigenvalues --- 0.31823 0.32952 0.33632 0.33695 0.33772 Eigenvalues --- 0.33840 0.33862 0.33934 0.33996 0.34085 Eigenvalues --- 0.34185 0.34881 0.35050 0.35161 0.35314 Eigenvalues --- 0.35646 0.36368 0.39596 0.42795 0.43391 Eigenvalues --- 0.43860 0.44326 0.46741 0.47141 0.52078 Eigenvalues --- 0.55108 0.77688 0.80591 1.49116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.81584450D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72388 -0.61183 -0.33715 0.48299 -0.25789 Iteration 1 RMS(Cart)= 0.04092803 RMS(Int)= 0.00098685 Iteration 2 RMS(Cart)= 0.00105844 RMS(Int)= 0.00018214 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00018214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 -0.00032 0.00012 -0.00052 -0.00041 2.04261 R2 2.04118 -0.00018 -0.00005 -0.00036 -0.00041 2.04077 R3 2.04729 -0.00012 -0.00017 -0.00009 -0.00026 2.04703 R4 2.67472 0.00030 0.00107 -0.00014 0.00093 2.67565 R5 3.03012 0.00143 -0.00208 0.00415 0.00207 3.03219 R6 2.96889 0.00536 -0.00358 0.00389 0.00031 2.96919 R7 2.74543 -0.00010 -0.00257 0.00280 0.00023 2.74566 R8 3.01795 0.00002 -0.00103 0.00073 -0.00031 3.01764 R9 2.36861 0.00187 -0.00185 0.00580 0.00395 2.37256 R10 2.65624 -0.00053 -0.00033 -0.00158 -0.00191 2.65433 R11 2.04664 0.00021 -0.00004 0.00067 0.00063 2.04727 R12 2.04806 -0.00003 0.00038 -0.00020 0.00018 2.04824 R13 2.04160 -0.00007 -0.00009 0.00007 -0.00003 2.04157 R14 2.58710 -0.00199 -0.00052 -0.00219 -0.00263 2.58447 R15 2.57445 -0.00155 0.00088 0.00097 0.00204 2.57650 R16 2.73003 0.00030 -0.00298 0.00125 -0.00173 2.72830 R17 2.73444 0.00054 -0.00043 -0.00028 -0.00087 2.73357 R18 2.72683 0.00013 -0.00166 0.00155 -0.00010 2.72673 R19 2.73325 0.00064 0.00096 0.00004 0.00102 2.73427 R20 2.04877 -0.00080 0.00145 -0.00241 -0.00096 2.04780 R21 2.03878 -0.00042 0.00036 -0.00130 -0.00094 2.03784 R22 2.05498 -0.00014 0.00038 -0.00026 0.00012 2.05510 R23 2.88861 -0.00063 -0.00428 0.00043 -0.00396 2.88465 R24 2.05735 -0.00016 0.00043 -0.00067 -0.00023 2.05711 R25 2.04710 -0.00051 0.00058 -0.00104 -0.00046 2.04664 R26 2.04813 -0.00044 0.00156 -0.00152 0.00004 2.04817 R27 2.03804 -0.00050 0.00023 -0.00227 -0.00204 2.03600 R28 2.05682 -0.00025 0.00079 -0.00064 0.00015 2.05697 R29 2.05690 0.00010 0.00055 -0.00008 0.00047 2.05738 R30 2.04634 -0.00019 -0.00024 0.00000 -0.00024 2.04610 A1 1.92376 -0.00020 0.00136 -0.00152 -0.00016 1.92360 A2 1.90955 -0.00017 0.00083 -0.00131 -0.00048 1.90906 A3 1.86333 0.00024 -0.00099 0.00189 0.00089 1.86422 A4 1.90976 -0.00021 0.00105 -0.00172 -0.00068 1.90909 A5 1.92621 0.00021 -0.00115 0.00166 0.00052 1.92672 A6 1.93086 0.00013 -0.00112 0.00105 -0.00007 1.93079 A7 2.08154 0.00000 0.00086 -0.00078 0.00008 2.08162 A8 1.84619 -0.00164 0.00260 -0.00279 -0.00020 1.84599 A9 1.96424 0.00017 -0.00175 0.00203 0.00027 1.96452 A10 1.79158 -0.00042 0.00026 -0.00214 -0.00187 1.78971 A11 2.05340 0.00137 -0.00054 0.00245 0.00190 2.05530 A12 1.85117 0.00108 -0.00067 0.00243 0.00178 1.85295 A13 1.93539 -0.00076 0.00028 -0.00254 -0.00224 1.93314 A14 2.94772 -0.00465 -0.01798 0.00076 -0.01722 2.93050 A15 2.14557 -0.00047 0.00352 -0.00476 -0.00124 2.14433 A16 1.94124 -0.00023 0.00149 -0.00376 -0.00227 1.93897 A17 1.93240 0.00018 -0.00016 0.00109 0.00093 1.93333 A18 1.86716 0.00013 -0.00027 0.00177 0.00149 1.86866 A19 1.90893 -0.00003 -0.00079 0.00021 -0.00057 1.90836 A20 1.90846 -0.00004 0.00002 -0.00019 -0.00017 1.90829 A21 1.90487 0.00000 -0.00030 0.00097 0.00067 1.90554 A22 2.16835 0.00155 -0.00322 0.00279 -0.00056 2.16778 A23 2.22919 -0.00258 0.00642 -0.00470 0.00158 2.23076 A24 1.88561 0.00102 -0.00315 0.00185 -0.00107 1.88454 A25 2.11636 0.00007 0.00712 -0.00112 0.00560 2.12196 A26 1.92593 -0.00020 0.00044 -0.00061 -0.00074 1.92518 A27 2.09903 0.00013 0.00295 -0.00138 0.00131 2.10034 A28 2.14786 -0.00161 0.00503 -0.00121 0.00265 2.15050 A29 1.93228 -0.00045 -0.00350 -0.00093 -0.00531 1.92697 A30 2.09840 0.00216 -0.00918 0.00656 -0.00345 2.09495 A31 1.89863 0.00001 0.00041 0.00151 0.00192 1.90055 A32 1.91019 0.00005 -0.00150 0.00014 -0.00137 1.90882 A33 1.95071 0.00038 -0.00108 0.00276 0.00167 1.95239 A34 1.90212 0.00004 0.00068 -0.00007 0.00061 1.90273 A35 1.90079 -0.00012 -0.00082 -0.00041 -0.00123 1.89956 A36 1.90084 -0.00035 0.00237 -0.00397 -0.00161 1.89923 A37 1.77454 -0.00026 -0.00441 0.00033 -0.00446 1.77007 A38 1.94218 0.00002 0.00010 -0.00063 -0.00044 1.94174 A39 1.93824 0.00029 0.00043 0.00265 0.00320 1.94144 A40 1.94435 -0.00005 0.00294 -0.00495 -0.00193 1.94242 A41 1.97009 0.00005 -0.00060 0.00323 0.00271 1.97280 A42 1.89344 -0.00005 0.00134 -0.00056 0.00071 1.89416 A43 1.90040 -0.00010 0.00393 -0.00182 0.00211 1.90250 A44 1.91365 -0.00013 -0.00084 -0.00091 -0.00175 1.91190 A45 1.94977 0.00027 -0.00438 0.00430 -0.00008 1.94970 A46 1.90120 0.00038 -0.00120 0.00281 0.00161 1.90282 A47 1.89524 0.00002 -0.00064 0.00019 -0.00044 1.89480 A48 1.90294 -0.00043 0.00315 -0.00453 -0.00138 1.90155 A49 1.77389 -0.00011 -0.00283 0.00117 -0.00192 1.77197 A50 1.93858 0.00022 -0.00367 0.00398 0.00032 1.93890 A51 1.93757 0.00018 -0.00015 0.00201 0.00193 1.93950 A52 1.94932 -0.00045 0.00041 -0.00511 -0.00462 1.94470 A53 1.97174 0.00007 0.00460 -0.00164 0.00296 1.97470 A54 1.89176 0.00008 0.00137 -0.00018 0.00117 1.89293 D1 3.11588 0.00000 -0.00026 -0.00017 -0.00043 3.11545 D2 1.02510 -0.00002 -0.00066 -0.00040 -0.00106 1.02404 D3 -1.09105 0.00001 -0.00047 -0.00004 -0.00051 -1.09156 D4 -2.94470 -0.00010 0.00309 -0.00157 0.00150 -2.94320 D5 -0.68011 0.00053 0.00311 0.00088 0.00400 -0.67612 D6 1.40143 -0.00055 0.00277 -0.00243 0.00034 1.40178 D7 -0.33259 0.00049 0.00951 0.00500 0.01452 -0.31807 D8 -2.54414 0.00066 0.01007 0.00285 0.01291 -2.53123 D9 1.56202 -0.00020 0.01060 0.00246 0.01306 1.57508 D10 1.03791 -0.00023 -0.00322 0.00207 -0.00114 1.03676 D11 -0.89542 0.00135 -0.00594 0.00513 -0.00081 -0.89623 D12 3.13949 -0.00064 -0.00495 0.00199 -0.00297 3.13652 D13 -2.54666 -0.00062 0.01336 -0.00120 0.01217 -2.53449 D14 0.60545 0.00004 0.01239 0.00623 0.01860 0.62405 D15 -0.96804 -0.00002 0.00385 -0.00075 0.00310 -0.96494 D16 1.15827 -0.00010 0.00377 -0.00231 0.00146 1.15972 D17 -3.05114 0.00008 0.00315 0.00053 0.00368 -3.04746 D18 -0.36268 0.00067 0.01484 0.00613 0.02073 -0.34195 D19 -2.95701 0.00063 -0.00214 0.01197 0.00963 -2.94738 D20 2.77016 0.00011 0.01562 -0.00009 0.01541 2.78556 D21 0.17583 0.00007 -0.00136 0.00575 0.00430 0.18013 D22 -0.32962 0.00016 -0.00445 -0.00342 -0.00820 -0.33782 D23 -2.99422 -0.00072 0.02054 -0.01463 0.00580 -2.98843 D24 2.82112 0.00072 -0.00535 0.00303 -0.00261 2.81851 D25 0.15652 -0.00016 0.01964 -0.00818 0.01139 0.16790 D26 2.83783 -0.00017 -0.04557 -0.00779 -0.05352 2.78431 D27 0.76129 -0.00025 -0.04576 -0.00868 -0.05460 0.70669 D28 -1.34592 -0.00008 -0.04700 -0.00557 -0.05273 -1.39866 D29 -0.90405 -0.00023 -0.02794 -0.01397 -0.04175 -0.94580 D30 -2.98059 -0.00030 -0.02814 -0.01485 -0.04283 -3.02342 D31 1.19538 -0.00014 -0.02938 -0.01175 -0.04096 1.15442 D32 -0.40636 -0.00004 -0.01612 -0.00124 -0.01737 -0.42373 D33 1.66551 -0.00023 -0.01516 -0.00709 -0.02228 1.64322 D34 -2.50642 -0.00008 -0.01310 -0.00643 -0.01948 -2.52590 D35 -3.00692 -0.00006 -0.03429 0.00444 -0.02987 -3.03680 D36 -0.93506 -0.00025 -0.03333 -0.00141 -0.03479 -0.96985 D37 1.17620 -0.00010 -0.03127 -0.00074 -0.03199 1.14421 D38 2.74075 -0.00023 -0.07085 -0.00465 -0.07571 2.66504 D39 0.66224 -0.00056 -0.07125 -0.00644 -0.07790 0.58434 D40 -1.44934 -0.00010 -0.07178 -0.00293 -0.07492 -1.52426 D41 -0.92100 -0.00008 -0.09683 0.00539 -0.09123 -1.01223 D42 -2.99951 -0.00041 -0.09723 0.00360 -0.09342 -3.09294 D43 1.17209 0.00005 -0.09776 0.00711 -0.09044 1.08165 D44 -0.39519 0.00009 -0.02888 0.00718 -0.02172 -0.41691 D45 1.68047 -0.00039 -0.03173 0.00368 -0.02800 1.65247 D46 -2.49651 -0.00002 -0.03257 0.00750 -0.02498 -2.52149 D47 -3.07526 0.00039 -0.00863 -0.00132 -0.01016 -3.08542 D48 -0.99960 -0.00008 -0.01148 -0.00482 -0.01644 -1.01604 D49 1.10661 0.00028 -0.01233 -0.00100 -0.01343 1.09319 D50 0.46152 -0.00014 0.02557 -0.00304 0.02262 0.48414 D51 -1.60646 -0.00013 0.03140 -0.00604 0.02539 -1.58108 D52 2.53863 0.00005 0.02588 -0.00073 0.02515 2.56379 D53 -1.60880 0.00001 0.02665 -0.00027 0.02647 -1.58232 D54 2.60641 0.00001 0.03249 -0.00327 0.02924 2.63565 D55 0.46832 0.00019 0.02697 0.00204 0.02900 0.49732 D56 2.53904 0.00008 0.02318 0.00181 0.02500 2.56405 D57 0.47106 0.00008 0.02901 -0.00120 0.02777 0.49883 D58 -1.66703 0.00026 0.02349 0.00412 0.02753 -1.63949 Item Value Threshold Converged? Maximum Force 0.005365 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.202544 0.001800 NO RMS Displacement 0.040922 0.001200 NO Predicted change in Energy=-1.458261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898230 0.670539 0.313435 2 1 0 0.914389 0.692351 0.760574 3 1 0 2.159455 1.649005 -0.061556 4 1 0 2.624300 0.364858 1.056934 5 8 0 1.845478 -0.266290 -0.746904 6 15 0 3.152591 -0.508452 -1.645484 7 7 0 2.672305 -1.356352 -2.878024 8 8 0 3.881302 0.719993 -1.911832 9 8 0 4.019585 -1.495389 -0.737595 10 6 0 3.555362 -2.754355 -0.322341 11 1 0 2.608244 -2.668964 0.196658 12 1 0 3.441629 -3.420733 -1.169577 13 1 0 4.296904 -3.159489 0.350821 14 6 0 2.079684 -2.086985 -3.709450 15 7 0 2.713116 -2.921017 -4.588993 16 7 0 0.737117 -2.191841 -3.922624 17 6 0 4.104182 -2.742710 -4.931879 18 6 0 1.776173 -3.418816 -5.572262 19 6 0 -0.251348 -1.774497 -2.957852 20 6 0 0.453234 -3.289350 -4.821761 21 1 0 4.489980 -3.674372 -5.328698 22 1 0 4.660248 -2.481139 -4.045724 23 1 0 4.241035 -1.960950 -5.675389 24 1 0 1.782895 -2.803903 -6.470504 25 1 0 2.006472 -4.439401 -5.852139 26 1 0 -1.159954 -1.498442 -3.480294 27 1 0 0.114505 -0.919532 -2.413803 28 1 0 -0.485418 -2.569135 -2.251738 29 1 0 0.218867 -4.197773 -4.269364 30 1 0 -0.382561 -3.056857 -5.469634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080903 0.000000 3 H 1.079931 1.772364 0.000000 4 H 1.083240 1.766034 1.765257 0.000000 5 O 1.415892 2.014549 2.058309 2.063672 0.000000 6 P 2.607835 3.498655 2.854779 2.888741 1.604567 7 N 3.859131 4.530656 4.150624 4.295202 2.532499 8 O 2.981080 3.993131 2.692832 3.243416 2.544483 9 O 3.208747 4.083253 3.715417 2.937290 2.497502 10 C 3.857486 4.475179 4.626677 3.535360 3.048676 11 H 3.416144 3.805993 4.348901 3.153476 2.691647 12 H 4.617349 5.199027 5.345458 4.467223 3.560458 13 H 4.519309 5.142564 5.278291 3.964495 3.947795 14 C 4.880622 5.391080 5.222176 5.387630 3.485178 15 N 6.131649 6.701471 6.456727 6.533097 4.749950 16 N 5.242671 5.502939 5.628764 5.907128 3.875746 17 C 6.635496 7.374174 6.840261 6.907453 5.361755 18 C 7.167926 7.599288 7.496506 7.679957 5.764313 19 C 4.615214 4.612047 5.091254 5.381886 3.399950 20 C 6.643717 6.872341 7.068104 7.254365 5.261340 21 H 7.578198 8.302551 7.842989 7.782830 6.292953 22 H 6.046825 6.870444 6.259844 6.187237 4.869364 23 H 6.948344 7.715452 6.991414 7.303930 5.735899 24 H 7.622787 8.078774 7.813118 8.210440 6.261230 25 H 8.008590 8.441297 8.403746 8.437885 6.595772 26 H 5.333793 5.204559 5.710750 6.195070 4.245261 27 H 3.625994 3.648925 4.038845 4.471548 2.490290 28 H 4.770470 4.655188 5.439205 5.406105 3.605648 29 H 6.893676 7.049634 7.460318 7.414388 5.523599 30 H 7.248405 7.386077 7.606201 7.958985 5.920778 6 7 8 9 10 6 P 0.000000 7 N 1.571230 0.000000 8 O 1.452941 2.589674 0.000000 9 O 1.596868 2.532968 2.511149 0.000000 10 C 2.637615 3.043964 3.834555 1.404612 0.000000 11 H 2.890954 3.343758 4.189443 2.059610 1.083367 12 H 2.965032 2.787887 4.229641 2.056111 1.083884 13 H 3.510368 4.039314 4.510288 2.007682 1.080354 14 C 2.811202 1.255506 3.788982 3.597934 3.754400 15 N 3.831169 2.318891 4.667847 4.309587 4.352180 16 N 3.722053 2.352484 4.733705 4.626451 4.606622 17 C 4.086297 2.861919 4.600072 4.376640 4.642109 18 C 5.077828 3.509377 5.912703 5.666257 5.582893 19 C 3.861603 2.954482 4.939173 4.821650 4.732555 20 C 5.010854 3.526878 6.024464 5.711179 5.491284 21 H 5.037631 3.831836 5.599634 5.103671 5.175283 22 H 3.453357 2.565266 3.925238 3.510821 3.893456 23 H 4.419796 3.263696 4.634784 4.964634 5.454793 24 H 5.515975 3.973962 6.132100 6.291362 6.398750 25 H 5.870426 4.335192 6.757244 6.235254 5.984740 26 H 4.790057 3.881897 5.726760 5.860890 5.812417 27 H 3.160580 2.636030 4.138693 4.288466 4.424962 28 H 4.224816 3.440100 5.477421 4.872434 4.481605 29 H 5.394680 4.003605 6.569308 5.849934 5.366064 30 H 5.797913 4.352053 6.715883 6.649005 6.487941 11 12 13 14 15 11 H 0.000000 12 H 1.768130 0.000000 13 H 1.765206 1.763903 0.000000 14 C 3.984439 3.175647 4.748909 0.000000 15 N 4.793431 3.531692 5.192978 1.367640 0.000000 16 N 4.549422 4.050163 5.645419 1.363423 2.209144 17 C 5.342767 3.879897 5.302619 2.454159 1.443755 18 C 5.876653 4.707163 6.442379 2.309969 1.446542 19 C 4.350662 4.421096 5.792418 2.469060 3.572559 20 C 5.496678 4.720827 6.445639 2.308301 2.301503 21 H 5.922950 4.296703 5.706078 3.309273 2.066871 22 H 4.716333 3.261915 4.463383 2.632062 2.068806 23 H 6.135815 4.803369 6.144496 2.924422 2.106305 24 H 6.719409 5.588533 7.278541 2.868009 2.102168 25 H 6.331234 5.002374 6.735055 3.182819 2.097707 26 H 5.393460 5.496287 6.871231 3.300628 4.272423 27 H 4.011702 4.344406 5.491176 2.627466 3.935756 28 H 3.946562 4.161489 5.476535 2.989505 3.977085 29 H 5.290720 4.538574 6.249362 2.869070 2.820203 30 H 6.418897 5.766049 7.468977 3.178293 3.221366 16 17 18 19 20 16 N 0.000000 17 C 3.557973 0.000000 18 C 2.303565 2.507356 0.000000 19 C 1.442922 4.879022 3.694559 0.000000 20 C 1.446915 3.693286 1.526493 2.503073 0.000000 21 H 4.273046 1.083651 2.736673 5.631219 4.086630 22 H 3.935709 1.078379 3.395209 5.080018 4.353666 23 H 3.924658 1.087513 2.865581 5.253692 4.103751 24 H 2.821341 2.785585 1.088578 4.187666 2.173019 25 H 3.222703 2.850618 1.083034 4.536118 2.190170 26 H 2.067688 5.600573 4.084729 1.083844 2.758489 27 H 2.069531 5.057885 4.356997 1.077406 3.395444 28 H 2.104472 5.317679 4.106414 1.088501 2.829275 29 H 2.100613 4.201405 2.174746 2.795252 1.088716 30 H 2.096467 4.529760 2.191274 2.823246 1.082749 21 22 23 24 25 21 H 0.000000 22 H 1.760346 0.000000 23 H 1.765781 1.761291 0.000000 24 H 3.064269 3.776625 2.717578 0.000000 25 H 2.650862 3.760379 3.341741 1.762729 0.000000 26 H 6.330326 5.929600 5.848336 4.393853 4.929619 27 H 5.935532 5.075979 5.361973 4.774014 5.271734 28 H 5.953471 5.450139 5.867763 4.795660 4.761334 29 H 4.431540 4.766835 4.812289 3.038762 2.399811 30 H 4.913537 5.271517 4.756153 2.398943 2.786614 26 27 28 29 30 26 H 0.000000 27 H 1.759768 0.000000 28 H 1.763727 1.762772 0.000000 29 H 3.132119 3.768403 2.686874 0.000000 30 H 2.643950 3.762092 3.256272 1.761833 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.457952 1.367128 -0.242506 2 1 0 3.602560 2.395695 0.056642 3 1 0 3.721711 1.240243 -1.282017 4 1 0 4.080958 0.724356 0.367509 5 8 0 2.088094 1.070857 -0.041357 6 15 0 1.535235 -0.384820 -0.428637 7 7 0 -0.031033 -0.277522 -0.364971 8 8 0 2.129171 -0.899689 -1.650597 9 8 0 1.971896 -1.267381 0.828503 10 6 0 1.546973 -0.990754 2.138409 11 1 0 1.792330 0.025800 2.421435 12 1 0 0.478208 -1.142516 2.235946 13 1 0 2.064192 -1.678647 2.791441 14 6 0 -1.233929 0.024920 -0.170381 15 7 0 -2.239143 -0.887651 -0.005458 16 7 0 -1.781974 1.271495 -0.102418 17 6 0 -2.097430 -2.256007 -0.443574 18 6 0 -3.527095 -0.231639 -0.063016 19 6 0 -1.008015 2.462370 0.152194 20 6 0 -3.158109 1.194305 0.337876 21 1 0 -2.816308 -2.870200 0.085845 22 1 0 -1.102487 -2.603479 -0.214988 23 1 0 -2.267837 -2.358639 -1.512739 24 1 0 -3.942146 -0.264633 -1.068822 25 1 0 -4.233248 -0.693437 0.615992 26 1 0 -1.508452 3.311618 -0.298425 27 1 0 -0.029922 2.357362 -0.287249 28 1 0 -0.898055 2.650757 1.218615 29 1 0 -3.233527 1.336808 1.414587 30 1 0 -3.766821 1.944717 -0.150692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0217927 0.4231443 0.3639479 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1172.1001382038 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.15D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 -0.009623 0.000312 0.000125 Ang= -1.10 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11555303 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.000010192 -0.000277960 -0.000071191 2 1 0.000155866 0.000053122 -0.000055576 3 1 -0.000025479 0.000010696 0.000083892 4 1 -0.000028911 0.000080670 0.000012937 5 8 -0.001111711 -0.000139056 0.000400615 6 15 0.001350080 0.004913821 0.001743910 7 7 0.001377505 -0.006154817 -0.003848722 8 8 -0.000292787 -0.000167461 0.000651297 9 8 0.000341474 0.000501079 0.000823904 10 6 -0.000173816 -0.000078464 -0.000290387 11 1 0.000011940 -0.000210872 0.000093664 12 1 0.000001416 -0.000020828 0.000098081 13 1 -0.000030330 0.000013728 -0.000049046 14 6 -0.002332237 -0.000174035 -0.000725829 15 7 -0.000704292 0.001517122 0.000468508 16 7 0.000274654 -0.001275421 0.001469520 17 6 0.000884684 -0.000469502 0.000166664 18 6 -0.000527957 -0.000703373 -0.000337900 19 6 0.000088868 0.001554126 0.000056380 20 6 0.000123686 0.000426965 -0.001226800 21 1 -0.000121021 0.000259663 0.000196278 22 1 -0.000050339 0.000258728 -0.000188344 23 1 -0.000079973 -0.000052594 0.000063262 24 1 0.000086253 0.000076392 0.000027799 25 1 -0.000115655 0.000382339 0.000045022 26 1 0.000211642 -0.000188761 0.000144838 27 1 0.000135198 -0.000169376 0.000340241 28 1 0.000307369 0.000126106 -0.000097174 29 1 0.000001592 -0.000000515 0.000069912 30 1 0.000252473 -0.000091522 -0.000065754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154817 RMS 0.001088933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005282157 RMS 0.000729385 Search for a local minimum. Step number 13 out of a maximum of 152 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 DE= -2.10D-04 DEPred=-1.46D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.7606D+00 8.0662D-01 Trust test= 1.44D+00 RLast= 2.69D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00241 0.00436 0.01090 0.01308 0.01723 Eigenvalues --- 0.01786 0.01791 0.01938 0.02610 0.02843 Eigenvalues --- 0.03135 0.03535 0.04521 0.04888 0.05670 Eigenvalues --- 0.05969 0.06051 0.07301 0.07581 0.07675 Eigenvalues --- 0.07980 0.08315 0.08387 0.08603 0.10297 Eigenvalues --- 0.10378 0.10524 0.10722 0.10749 0.13479 Eigenvalues --- 0.14692 0.15449 0.15936 0.15985 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16035 0.16089 0.16154 0.16553 0.18685 Eigenvalues --- 0.20473 0.21029 0.21655 0.22549 0.23545 Eigenvalues --- 0.24191 0.25083 0.25615 0.27799 0.31301 Eigenvalues --- 0.31789 0.32861 0.33634 0.33687 0.33765 Eigenvalues --- 0.33831 0.33875 0.33934 0.34002 0.34036 Eigenvalues --- 0.34183 0.34714 0.35005 0.35146 0.35193 Eigenvalues --- 0.35643 0.36380 0.39576 0.42712 0.43313 Eigenvalues --- 0.43476 0.44355 0.46665 0.47260 0.50336 Eigenvalues --- 0.54980 0.75352 0.77711 1.27195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.86773926D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74716 -0.83108 -0.20967 0.15393 0.27752 RFO-DIIS coefs: -0.13787 Iteration 1 RMS(Cart)= 0.02310354 RMS(Int)= 0.00019273 Iteration 2 RMS(Cart)= 0.00023488 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04261 -0.00016 -0.00045 0.00017 -0.00028 2.04233 R2 2.04077 -0.00003 -0.00015 0.00025 0.00011 2.04088 R3 2.04703 -0.00003 -0.00004 0.00010 0.00006 2.04709 R4 2.67565 -0.00011 0.00002 -0.00079 -0.00077 2.67488 R5 3.03219 0.00100 0.00368 0.00015 0.00382 3.03601 R6 2.96919 0.00528 0.00318 0.00135 0.00453 2.97372 R7 2.74566 -0.00041 -0.00030 0.00075 0.00045 2.74611 R8 3.01764 0.00034 -0.00003 0.00142 0.00138 3.01902 R9 2.37256 -0.00039 0.00422 -0.00128 0.00293 2.37550 R10 2.65433 0.00029 -0.00203 0.00179 -0.00024 2.65409 R11 2.04727 0.00002 0.00094 -0.00056 0.00039 2.04765 R12 2.04824 -0.00006 -0.00003 -0.00017 -0.00020 2.04804 R13 2.04157 -0.00006 -0.00005 -0.00000 -0.00005 2.04152 R14 2.58447 -0.00134 -0.00656 0.00170 -0.00484 2.57962 R15 2.57650 -0.00152 -0.00234 0.00095 -0.00138 2.57512 R16 2.72830 0.00055 -0.00063 0.00126 0.00063 2.72893 R17 2.73357 0.00069 0.00031 0.00086 0.00122 2.73479 R18 2.72673 0.00017 0.00053 0.00061 0.00114 2.72786 R19 2.73427 0.00048 0.00003 0.00041 0.00046 2.73473 R20 2.04780 -0.00034 -0.00163 0.00073 -0.00091 2.04690 R21 2.03784 -0.00012 -0.00073 0.00043 -0.00031 2.03753 R22 2.05510 -0.00009 -0.00027 0.00007 -0.00021 2.05490 R23 2.88465 -0.00011 -0.00207 0.00183 -0.00033 2.88433 R24 2.05711 0.00002 -0.00060 0.00066 0.00006 2.05717 R25 2.04664 -0.00040 -0.00066 -0.00048 -0.00114 2.04550 R26 2.04817 -0.00030 -0.00069 -0.00010 -0.00079 2.04738 R27 2.03600 0.00008 -0.00166 0.00116 -0.00050 2.03550 R28 2.05697 -0.00022 -0.00099 -0.00005 -0.00105 2.05592 R29 2.05738 0.00004 0.00006 0.00003 0.00010 2.05747 R30 2.04610 -0.00018 -0.00011 -0.00031 -0.00042 2.04568 A1 1.92360 -0.00009 -0.00097 0.00012 -0.00086 1.92274 A2 1.90906 -0.00004 -0.00096 0.00065 -0.00030 1.90876 A3 1.86422 0.00003 0.00150 -0.00119 0.00030 1.86452 A4 1.90909 -0.00008 -0.00169 0.00087 -0.00082 1.90827 A5 1.92672 0.00008 0.00153 -0.00064 0.00090 1.92762 A6 1.93079 0.00010 0.00063 0.00016 0.00079 1.93158 A7 2.08162 -0.00012 -0.00116 -0.00030 -0.00145 2.08016 A8 1.84599 -0.00125 -0.00505 0.00224 -0.00282 1.84317 A9 1.96452 0.00008 -0.00022 0.00012 -0.00012 1.96440 A10 1.78971 -0.00022 -0.00401 0.00101 -0.00301 1.78670 A11 2.05530 0.00093 0.00575 -0.00230 0.00346 2.05876 A12 1.85295 0.00070 0.00521 -0.00165 0.00359 1.85654 A13 1.93314 -0.00038 -0.00281 0.00097 -0.00182 1.93133 A14 2.93050 -0.00438 0.00325 -0.00979 -0.00654 2.92396 A15 2.14433 -0.00013 -0.00143 0.00033 -0.00110 2.14323 A16 1.93897 0.00034 -0.00159 0.00398 0.00239 1.94136 A17 1.93333 0.00006 0.00169 -0.00070 0.00098 1.93432 A18 1.86866 -0.00010 0.00125 -0.00166 -0.00040 1.86825 A19 1.90836 -0.00010 -0.00106 0.00020 -0.00087 1.90750 A20 1.90829 -0.00013 -0.00080 -0.00062 -0.00142 1.90687 A21 1.90554 -0.00008 0.00057 -0.00132 -0.00075 1.90478 A22 2.16778 0.00116 0.00197 -0.00164 0.00024 2.16803 A23 2.23076 -0.00209 -0.00417 0.00230 -0.00194 2.22882 A24 1.88454 0.00093 0.00216 -0.00069 0.00157 1.88611 A25 2.12196 0.00003 0.00190 -0.00007 0.00164 2.12360 A26 1.92518 -0.00034 -0.00215 0.00118 -0.00105 1.92413 A27 2.10034 0.00029 0.00159 0.00068 0.00218 2.10252 A28 2.15050 -0.00152 -0.00233 0.00410 0.00232 2.15282 A29 1.92697 -0.00015 -0.00201 0.00248 0.00069 1.92766 A30 2.09495 0.00184 0.01172 0.00001 0.01145 2.10640 A31 1.90055 0.00002 -0.00011 0.00164 0.00153 1.90208 A32 1.90882 0.00012 -0.00049 0.00098 0.00049 1.90931 A33 1.95239 -0.00016 0.00180 -0.00367 -0.00187 1.95052 A34 1.90273 0.00006 0.00122 0.00037 0.00158 1.90431 A35 1.89956 0.00007 0.00029 0.00032 0.00061 1.90016 A36 1.89923 -0.00010 -0.00268 0.00043 -0.00225 1.89697 A37 1.77007 -0.00016 -0.00181 0.00171 -0.00014 1.76993 A38 1.94174 -0.00009 -0.00134 -0.00191 -0.00322 1.93852 A39 1.94144 0.00015 0.00428 -0.00215 0.00211 1.94355 A40 1.94242 0.00004 -0.00005 -0.00132 -0.00129 1.94113 A41 1.97280 0.00008 -0.00160 0.00350 0.00184 1.97464 A42 1.89416 -0.00003 0.00043 0.00012 0.00056 1.89471 A43 1.90250 0.00013 0.00052 0.00135 0.00187 1.90437 A44 1.91190 0.00012 -0.00101 0.00242 0.00141 1.91331 A45 1.94970 -0.00037 -0.00014 -0.00393 -0.00408 1.94562 A46 1.90282 0.00016 0.00399 -0.00101 0.00297 1.90579 A47 1.89480 0.00012 0.00122 -0.00051 0.00070 1.89550 A48 1.90155 -0.00015 -0.00440 0.00168 -0.00273 1.89882 A49 1.77197 -0.00020 -0.00144 0.00075 -0.00051 1.77145 A50 1.93890 -0.00003 0.00231 -0.00328 -0.00102 1.93788 A51 1.93950 0.00022 0.00304 -0.00039 0.00255 1.94205 A52 1.94470 -0.00007 -0.00300 0.00150 -0.00175 1.94295 A53 1.97470 0.00006 -0.00193 0.00134 -0.00044 1.97426 A54 1.89293 0.00001 0.00100 -0.00001 0.00105 1.89398 D1 3.11545 -0.00002 -0.00011 -0.00017 -0.00028 3.11517 D2 1.02404 0.00002 -0.00070 0.00076 0.00006 1.02410 D3 -1.09156 -0.00000 -0.00002 -0.00001 -0.00003 -1.09159 D4 -2.94320 -0.00009 -0.00253 -0.00312 -0.00567 -2.94886 D5 -0.67612 0.00021 0.00084 -0.00428 -0.00345 -0.67957 D6 1.40178 -0.00034 -0.00499 -0.00248 -0.00746 1.39432 D7 -0.31807 0.00037 0.00401 0.00548 0.00950 -0.30857 D8 -2.53123 0.00065 0.00446 0.00510 0.00953 -2.52169 D9 1.57508 -0.00010 -0.00044 0.00685 0.00643 1.58151 D10 1.03676 -0.00017 0.01350 0.00158 0.01508 1.05184 D11 -0.89623 0.00105 0.01883 -0.00070 0.01812 -0.87811 D12 3.13652 -0.00038 0.00962 0.00275 0.01237 -3.13430 D13 -2.53449 -0.00063 0.00143 -0.00304 -0.00171 -2.53620 D14 0.62405 -0.00010 0.00718 -0.00041 0.00687 0.63092 D15 -0.96494 -0.00010 -0.00280 -0.00204 -0.00484 -0.96978 D16 1.15972 0.00005 -0.00408 0.00045 -0.00362 1.15610 D17 -3.04746 -0.00007 -0.00170 -0.00253 -0.00423 -3.05168 D18 -0.34195 0.00057 0.01924 0.00375 0.02300 -0.31895 D19 -2.94738 0.00050 0.01687 0.00029 0.01739 -2.92999 D20 2.78556 0.00010 0.01439 0.00159 0.01583 2.80140 D21 0.18013 0.00003 0.01201 -0.00186 0.01022 0.19036 D22 -0.33782 0.00031 0.00810 0.00693 0.01547 -0.32235 D23 -2.98843 -0.00062 -0.01190 -0.00651 -0.01852 -3.00695 D24 2.81851 0.00077 0.01305 0.00923 0.02293 2.84144 D25 0.16790 -0.00016 -0.00695 -0.00421 -0.01106 0.15684 D26 2.78431 -0.00001 -0.00938 -0.01337 -0.02276 2.76154 D27 0.70669 -0.00016 -0.01050 -0.01536 -0.02588 0.68081 D28 -1.39866 -0.00000 -0.00796 -0.01420 -0.02218 -1.42083 D29 -0.94580 -0.00013 -0.00813 -0.00946 -0.01756 -0.96337 D30 -3.02342 -0.00028 -0.00925 -0.01145 -0.02068 -3.04410 D31 1.15442 -0.00013 -0.00671 -0.01029 -0.01698 1.13744 D32 -0.42373 0.00008 -0.01208 0.00678 -0.00548 -0.42921 D33 1.64322 -0.00000 -0.01376 0.00535 -0.00847 1.63475 D34 -2.52590 0.00001 -0.01119 0.00271 -0.00853 -2.53443 D35 -3.03680 0.00011 -0.01435 0.00364 -0.01084 -3.04764 D36 -0.96985 0.00002 -0.01603 0.00221 -0.01383 -0.98368 D37 1.14421 0.00003 -0.01346 -0.00043 -0.01389 1.13032 D38 2.66504 -0.00009 -0.00975 -0.00491 -0.01479 2.65026 D39 0.58434 -0.00043 -0.01431 -0.00593 -0.02037 0.56397 D40 -1.52426 -0.00009 -0.00798 -0.00712 -0.01524 -1.53951 D41 -1.01223 0.00028 0.00866 0.01056 0.01935 -0.99288 D42 -3.09294 -0.00007 0.00410 0.00953 0.01377 -3.07917 D43 1.08165 0.00027 0.01043 0.00834 0.01890 1.10054 D44 -0.41691 0.00018 -0.00078 0.00829 0.00748 -0.40943 D45 1.65247 -0.00003 -0.00404 0.00899 0.00472 1.65719 D46 -2.52149 0.00011 0.00089 0.00648 0.00710 -2.51439 D47 -3.08542 0.00034 -0.01737 -0.00595 -0.02263 -3.10805 D48 -1.01604 0.00014 -0.02064 -0.00525 -0.02539 -1.04143 D49 1.09319 0.00028 -0.01570 -0.00775 -0.02301 1.07017 D50 0.48414 -0.00024 0.00746 -0.00892 -0.00141 0.48273 D51 -1.58108 -0.00006 0.00697 -0.00619 0.00083 -1.58025 D52 2.56379 -0.00007 0.00929 -0.00830 0.00110 2.56488 D53 -1.58232 -0.00007 0.01006 -0.00707 0.00297 -1.57936 D54 2.63565 0.00011 0.00957 -0.00434 0.00521 2.64085 D55 0.49732 0.00010 0.01189 -0.00645 0.00548 0.50280 D56 2.56405 -0.00012 0.01069 -0.00880 0.00187 2.56591 D57 0.49883 0.00006 0.01020 -0.00607 0.00411 0.50294 D58 -1.63949 0.00005 0.01252 -0.00818 0.00438 -1.63512 Item Value Threshold Converged? Maximum Force 0.005282 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.095985 0.001800 NO RMS Displacement 0.023187 0.001200 NO Predicted change in Energy=-8.200004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882364 0.654313 0.317954 2 1 0 0.899448 0.664500 0.767184 3 1 0 2.132787 1.637537 -0.052088 4 1 0 2.612864 0.353190 1.059017 5 8 0 1.836876 -0.277755 -0.746367 6 15 0 3.147280 -0.501155 -1.648622 7 7 0 2.671946 -1.356512 -2.880985 8 8 0 3.859596 0.737535 -1.913164 9 8 0 4.028067 -1.474326 -0.737867 10 6 0 3.587128 -2.745577 -0.335289 11 1 0 2.635454 -2.686029 0.179394 12 1 0 3.492422 -3.408358 -1.187536 13 1 0 4.332886 -3.140443 0.339275 14 6 0 2.077177 -2.094792 -3.706448 15 7 0 2.707855 -2.929387 -4.583451 16 7 0 0.734663 -2.197603 -3.916267 17 6 0 4.103869 -2.766270 -4.915005 18 6 0 1.770859 -3.416997 -5.572708 19 6 0 -0.253849 -1.752357 -2.963186 20 6 0 0.446879 -3.286891 -4.824508 21 1 0 4.488573 -3.706016 -5.292018 22 1 0 4.652510 -2.490376 -4.028762 23 1 0 4.251732 -1.997548 -5.669757 24 1 0 1.782634 -2.792401 -6.464231 25 1 0 1.997525 -4.435049 -5.862274 26 1 0 -1.155871 -1.470611 -3.493084 27 1 0 0.121770 -0.898525 -2.424560 28 1 0 -0.500713 -2.535895 -2.249914 29 1 0 0.209412 -4.198474 -4.278578 30 1 0 -0.386141 -3.047729 -5.473155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080756 0.000000 3 H 1.079987 1.771760 0.000000 4 H 1.083273 1.765750 1.764816 0.000000 5 O 1.415486 2.014312 2.058623 2.063895 0.000000 6 P 2.608169 3.499660 2.855192 2.889086 1.606590 7 N 3.860061 4.531597 4.154236 4.295368 2.533308 8 O 2.982326 3.994005 2.693600 3.245909 2.546296 9 O 3.201548 4.077746 3.707569 2.927697 2.496632 10 C 3.859042 4.479698 4.626770 3.534917 3.053280 11 H 3.426986 3.819065 4.358840 3.164033 2.700842 12 H 4.622130 5.208898 5.347794 4.468766 3.568773 13 H 4.517266 5.142878 5.274722 3.960048 3.950148 14 C 4.877637 5.386475 5.223765 5.384165 3.481587 15 N 6.127652 6.694449 6.459160 6.528536 4.744783 16 N 5.232521 5.491220 5.620937 5.898105 3.866388 17 C 6.634707 7.370601 6.850302 6.902396 5.358125 18 C 7.161558 7.590270 7.493768 7.674833 5.757844 19 C 4.595797 4.592053 5.065758 5.369310 3.385243 20 C 6.636160 6.861875 7.061747 7.249658 5.255304 21 H 7.568130 8.288374 7.846028 7.767309 6.280717 22 H 6.037941 6.858558 6.261198 6.175073 4.857737 23 H 6.964119 7.730363 7.018687 7.313567 5.747085 24 H 7.608404 8.063717 7.801444 8.196541 6.246627 25 H 8.006878 8.435691 8.405526 8.438611 6.594043 26 H 5.316971 5.189693 5.684744 6.184759 4.233662 27 H 3.610039 3.638002 4.013032 4.461799 2.478563 28 H 4.738188 4.615826 5.402156 5.384254 3.581085 29 H 6.890313 7.041617 7.457990 7.415130 5.522426 30 H 7.237968 7.373955 7.595043 7.951701 5.912451 6 7 8 9 10 6 P 0.000000 7 N 1.573625 0.000000 8 O 1.453179 2.594653 0.000000 9 O 1.597599 2.538877 2.510385 0.000000 10 C 2.637375 3.040991 3.833536 1.404484 0.000000 11 H 2.894354 3.336895 4.195011 2.061301 1.083572 12 H 2.963706 2.784065 4.224900 2.056598 1.083778 13 H 3.510447 4.038713 4.509567 2.007261 1.080328 14 C 2.814151 1.257059 3.796704 3.606025 3.750758 15 N 3.834400 2.318106 4.680091 4.318411 4.342095 16 N 3.720332 2.352086 4.732089 4.633774 4.610883 17 C 4.088406 2.859206 4.620320 4.373024 4.608823 18 C 5.078890 3.507553 5.917366 5.678437 5.583924 19 C 3.855031 2.953595 4.921640 4.833647 4.758722 20 C 5.013855 3.529103 6.026488 5.728082 5.505204 21 H 5.034336 3.825361 5.617598 5.092425 5.128763 22 H 3.447867 2.554540 3.940034 3.500325 3.852521 23 H 4.430409 3.268624 4.663307 4.964607 5.427504 24 H 5.504739 3.961351 6.122616 6.290511 6.389235 25 H 5.878122 4.338239 6.768929 6.256878 5.994057 26 H 4.781108 3.878127 5.703242 5.870642 5.838943 27 H 3.148602 2.630869 4.112124 4.293674 4.448075 28 H 4.220138 3.443102 5.462695 4.891120 4.518872 29 H 5.405359 4.011744 6.578997 5.877052 5.391605 30 H 5.796305 4.351029 6.710293 6.662115 6.501987 11 12 13 14 15 11 H 0.000000 12 H 1.767668 0.000000 13 H 1.764462 1.763324 0.000000 14 C 3.970013 3.173844 4.748629 0.000000 15 N 4.769608 3.518123 5.188304 1.365078 0.000000 16 N 4.541587 4.064128 5.652061 1.362695 2.207743 17 C 5.302413 3.831470 5.272562 2.453359 1.444087 18 C 5.862467 4.711007 6.449187 2.307593 1.447189 19 C 4.369855 4.464282 5.819894 2.470502 3.575241 20 C 5.494536 4.745276 6.464298 2.308469 2.301723 21 H 5.866070 4.234110 5.661764 3.305284 2.067891 22 H 4.670694 3.203289 4.427697 2.625398 2.069322 23 H 6.107285 4.759962 6.117291 2.931336 2.105217 24 H 6.698983 5.580885 7.274105 2.859857 2.100508 25 H 6.322008 5.014178 6.751972 3.182882 2.099280 26 H 5.416501 5.538686 6.899403 3.299656 4.271453 27 H 4.036627 4.380729 5.513482 2.626387 3.933579 28 H 3.969839 4.223146 5.516616 2.993589 3.986870 29 H 5.295912 4.577879 6.280687 2.870776 2.818820 30 H 6.419671 5.791358 7.487466 3.177621 3.221551 16 17 18 19 20 16 N 0.000000 17 C 3.559833 0.000000 18 C 2.303133 2.509772 0.000000 19 C 1.443524 4.881323 3.698658 0.000000 20 C 1.447159 3.694971 1.526321 2.512037 0.000000 21 H 4.273154 1.083171 2.747415 5.633010 4.090173 22 H 3.930382 1.078216 3.397986 5.074690 4.353732 23 H 3.935038 1.087404 2.859893 5.261739 4.105333 24 H 2.818536 2.790863 1.088610 4.181658 2.171970 25 H 3.223031 2.849355 1.082431 4.546453 2.190829 26 H 2.069232 5.600487 4.083994 1.083428 2.764122 27 H 2.070853 5.054492 4.355804 1.077143 3.401432 28 H 2.101744 5.325218 4.120357 1.087948 2.844373 29 H 2.100153 4.197980 2.173384 2.815733 1.088767 30 H 2.098288 4.533314 2.190643 2.827620 1.082527 21 22 23 24 25 21 H 0.000000 22 H 1.760816 0.000000 23 H 1.765685 1.759649 0.000000 24 H 3.087212 3.776098 2.712826 0.000000 25 H 2.657442 3.767289 3.325646 1.762618 0.000000 26 H 6.331899 5.921501 5.853011 4.382882 4.934052 27 H 5.930707 5.063108 5.366166 4.760690 5.276679 28 H 5.959576 5.451796 5.879700 4.799993 4.785094 29 H 4.425019 4.766669 4.808306 3.037951 2.400294 30 H 4.922294 5.271140 4.759348 2.398125 2.785307 26 27 28 29 30 26 H 0.000000 27 H 1.761077 0.000000 28 H 1.763387 1.760388 0.000000 29 H 3.149958 3.786123 2.717338 0.000000 30 H 2.645840 3.764436 3.265637 1.762360 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.449197 1.381004 -0.203465 2 1 0 3.589053 2.402967 0.119125 3 1 0 3.718244 1.279054 -1.244422 4 1 0 4.073038 0.727223 0.393924 5 8 0 2.080108 1.075298 -0.014412 6 15 0 1.535641 -0.375652 -0.438003 7 7 0 -0.033298 -0.275758 -0.369110 8 8 0 2.134142 -0.857221 -1.671541 9 8 0 1.983767 -1.283557 0.797802 10 6 0 1.545895 -1.049989 2.111685 11 1 0 1.772555 -0.038344 2.426850 12 1 0 0.479338 -1.221635 2.198678 13 1 0 2.069978 -1.747499 2.748807 14 6 0 -1.236119 0.025466 -0.162515 15 7 0 -2.240181 -0.886341 -0.007900 16 7 0 -1.780725 1.271865 -0.079854 17 6 0 -2.095051 -2.255307 -0.444087 18 6 0 -3.527827 -0.228793 -0.070790 19 6 0 -1.002413 2.463564 0.160656 20 6 0 -3.161484 1.193013 0.346240 21 1 0 -2.802678 -2.873615 0.094630 22 1 0 -1.094529 -2.595249 -0.229734 23 1 0 -2.277504 -2.359893 -1.510961 24 1 0 -3.929866 -0.251510 -1.082184 25 1 0 -4.242189 -0.696476 0.594503 26 1 0 -1.504076 3.311769 -0.289565 27 1 0 -0.026464 2.353650 -0.281702 28 1 0 -0.885205 2.654632 1.225262 29 1 0 -3.245954 1.323709 1.423828 30 1 0 -3.766271 1.947732 -0.140071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0209213 0.4237400 0.3635560 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1171.9574705885 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.15D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 -0.007226 0.000045 -0.000368 Ang= -0.83 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11569159 A.U. after 11 cycles NFock= 11 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 0.000038173 -0.000078217 0.000109071 2 1 0.000011155 0.000016993 0.000010211 3 1 -0.000021796 -0.000005056 -0.000010065 4 1 -0.000024788 -0.000015249 -0.000027773 5 8 -0.000169252 -0.000078829 -0.000305656 6 15 -0.000666412 0.003798161 0.001629291 7 7 0.002741472 -0.005644666 -0.002222150 8 8 -0.000590083 -0.000734505 0.000207772 9 8 -0.000006848 0.000377794 -0.000100828 10 6 -0.000086090 -0.000465686 0.000040616 11 1 0.000069770 0.000126939 -0.000051074 12 1 0.000001470 0.000056361 -0.000014349 13 1 0.000038009 0.000013525 -0.000014930 14 6 -0.003034248 0.002744629 0.000864532 15 7 0.000217348 -0.000179210 -0.000301469 16 7 0.000926325 -0.000117852 0.000702312 17 6 0.000305602 0.000221151 -0.000112290 18 6 -0.000170867 0.000242270 -0.000220037 19 6 0.000548874 -0.000138105 -0.000053268 20 6 0.000039434 -0.000103018 -0.000063917 21 1 -0.000048304 -0.000035693 0.000069672 22 1 -0.000148211 0.000021187 -0.000023543 23 1 -0.000000933 -0.000071306 -0.000113261 24 1 0.000066624 -0.000134634 -0.000142624 25 1 -0.000040635 -0.000003688 0.000161286 26 1 0.000102543 -0.000000677 -0.000087485 27 1 0.000257326 0.000039256 -0.000019669 28 1 -0.000190405 0.000020630 0.000184443 29 1 -0.000273932 0.000008239 -0.000084037 30 1 0.000108679 0.000119253 -0.000010782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644666 RMS 0.000962451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004547896 RMS 0.000526235 Search for a local minimum. Step number 14 out of a maximum of 152 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= -1.39D-04 DEPred=-8.20D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.7606D+00 3.1558D-01 Trust test= 1.69D+00 RLast= 1.05D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00205 0.00534 0.00897 0.01102 0.01740 Eigenvalues --- 0.01786 0.01793 0.01877 0.02587 0.02855 Eigenvalues --- 0.03180 0.03540 0.04515 0.04837 0.05621 Eigenvalues --- 0.05734 0.06041 0.07351 0.07669 0.07714 Eigenvalues --- 0.07974 0.08220 0.08392 0.08614 0.10279 Eigenvalues --- 0.10370 0.10525 0.10719 0.10743 0.14155 Eigenvalues --- 0.14852 0.15663 0.15931 0.15963 0.15997 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16024 Eigenvalues --- 0.16079 0.16154 0.16284 0.17008 0.18557 Eigenvalues --- 0.20682 0.21015 0.22472 0.22584 0.23856 Eigenvalues --- 0.23943 0.25086 0.25697 0.27819 0.31305 Eigenvalues --- 0.31901 0.32703 0.33635 0.33697 0.33785 Eigenvalues --- 0.33837 0.33875 0.33935 0.34002 0.34114 Eigenvalues --- 0.34210 0.34701 0.35015 0.35177 0.35209 Eigenvalues --- 0.35643 0.36536 0.39745 0.41895 0.43300 Eigenvalues --- 0.43838 0.44922 0.46431 0.47257 0.48836 Eigenvalues --- 0.56252 0.70768 0.79082 1.05643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-2.06072047D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.06107 -0.50954 -0.47572 -0.07419 0.12925 RFO-DIIS coefs: -0.02657 -0.10431 Iteration 1 RMS(Cart)= 0.05276116 RMS(Int)= 0.00130181 Iteration 2 RMS(Cart)= 0.00147349 RMS(Int)= 0.00028627 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00028627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04233 -0.00001 -0.00041 0.00030 -0.00011 2.04222 R2 2.04088 -0.00001 -0.00007 0.00008 0.00001 2.04089 R3 2.04709 -0.00003 0.00006 -0.00006 -0.00000 2.04709 R4 2.67488 0.00001 -0.00017 0.00012 -0.00004 2.67484 R5 3.03601 -0.00001 0.00495 -0.00182 0.00313 3.03914 R6 2.97372 0.00237 0.00645 -0.00235 0.00410 2.97782 R7 2.74611 -0.00095 0.00017 0.00006 0.00023 2.74634 R8 3.01902 -0.00014 0.00148 -0.00077 0.00071 3.01974 R9 2.37550 -0.00141 0.00481 -0.00199 0.00283 2.37832 R10 2.65409 0.00022 -0.00066 0.00058 -0.00008 2.65401 R11 2.04765 -0.00008 0.00055 -0.00054 0.00001 2.04766 R12 2.04804 -0.00002 -0.00009 0.00009 -0.00000 2.04804 R13 2.04152 0.00001 -0.00002 0.00008 0.00006 2.04159 R14 2.57962 0.00046 -0.00652 0.00381 -0.00286 2.57677 R15 2.57512 -0.00164 0.00047 -0.00130 -0.00056 2.57456 R16 2.72893 0.00016 -0.00006 -0.00032 -0.00038 2.72855 R17 2.73479 0.00024 0.00021 -0.00005 -0.00025 2.73454 R18 2.72786 -0.00050 0.00121 -0.00242 -0.00121 2.72666 R19 2.73473 0.00008 0.00013 -0.00055 -0.00014 2.73460 R20 2.04690 -0.00001 -0.00129 0.00097 -0.00032 2.04658 R21 2.03753 -0.00009 -0.00104 0.00009 -0.00095 2.03658 R22 2.05490 0.00003 0.00014 0.00032 0.00046 2.05536 R23 2.88433 0.00007 -0.00171 0.00009 -0.00160 2.88273 R24 2.05717 0.00004 -0.00029 0.00046 0.00017 2.05734 R25 2.04550 -0.00005 -0.00100 0.00040 -0.00060 2.04490 R26 2.04738 -0.00004 -0.00060 0.00060 -0.00000 2.04738 R27 2.03550 0.00011 -0.00215 0.00037 -0.00178 2.03373 R28 2.05592 0.00015 -0.00025 0.00088 0.00063 2.05655 R29 2.05747 0.00001 0.00020 0.00024 0.00044 2.05791 R30 2.04568 -0.00005 -0.00016 -0.00016 -0.00032 2.04536 A1 1.92274 -0.00001 -0.00090 0.00041 -0.00049 1.92225 A2 1.90876 -0.00000 -0.00066 0.00032 -0.00034 1.90842 A3 1.86452 0.00004 0.00096 -0.00026 0.00070 1.86522 A4 1.90827 0.00003 -0.00168 0.00093 -0.00075 1.90752 A5 1.92762 -0.00001 0.00146 -0.00079 0.00067 1.92829 A6 1.93158 -0.00003 0.00085 -0.00062 0.00023 1.93182 A7 2.08016 0.00003 -0.00194 0.00097 -0.00097 2.07919 A8 1.84317 -0.00058 -0.00215 0.00354 0.00139 1.84456 A9 1.96440 0.00009 0.00060 0.00034 0.00094 1.96534 A10 1.78670 0.00027 -0.00507 0.00235 -0.00271 1.78398 A11 2.05876 0.00030 0.00267 -0.00279 -0.00012 2.05864 A12 1.85654 -0.00007 0.00503 -0.00384 0.00119 1.85773 A13 1.93133 -0.00004 -0.00193 0.00096 -0.00099 1.93034 A14 2.92396 -0.00455 -0.02180 -0.01162 -0.03341 2.89055 A15 2.14323 -0.00003 -0.00423 0.00129 -0.00294 2.14029 A16 1.94136 -0.00018 0.00116 -0.00175 -0.00059 1.94077 A17 1.93432 -0.00004 0.00131 -0.00085 0.00045 1.93477 A18 1.86825 0.00000 0.00036 0.00007 0.00042 1.86868 A19 1.90750 0.00008 -0.00095 0.00072 -0.00023 1.90726 A20 1.90687 0.00009 -0.00137 0.00121 -0.00016 1.90670 A21 1.90478 0.00005 -0.00053 0.00067 0.00013 1.90492 A22 2.16803 0.00112 -0.00161 0.00003 -0.00184 2.16618 A23 2.22882 -0.00133 -0.00010 0.00292 0.00254 2.23136 A24 1.88611 0.00021 0.00156 -0.00287 -0.00084 1.88528 A25 2.12360 0.00027 0.00298 0.00134 0.00426 2.12786 A26 1.92413 -0.00030 -0.00083 0.00175 0.00081 1.92495 A27 2.10252 0.00001 -0.00072 -0.00067 -0.00131 2.10121 A28 2.15282 -0.00088 0.00425 0.00187 0.00387 2.15669 A29 1.92766 0.00039 -0.00185 0.00258 -0.00000 1.92766 A30 2.10640 0.00052 0.00301 -0.00379 -0.00207 2.10433 A31 1.90208 -0.00009 0.00279 -0.00047 0.00232 1.90440 A32 1.90931 -0.00014 -0.00097 -0.00119 -0.00217 1.90715 A33 1.95052 0.00006 -0.00200 0.00068 -0.00133 1.94919 A34 1.90431 0.00008 0.00298 -0.00048 0.00250 1.90681 A35 1.90016 0.00001 0.00023 -0.00075 -0.00051 1.89965 A36 1.89697 0.00008 -0.00289 0.00218 -0.00072 1.89626 A37 1.76993 -0.00012 -0.00125 -0.00001 -0.00135 1.76858 A38 1.93852 -0.00001 -0.00357 0.00158 -0.00195 1.93657 A39 1.94355 0.00008 0.00420 -0.00252 0.00167 1.94521 A40 1.94113 0.00009 -0.00167 0.00147 -0.00023 1.94090 A41 1.97464 -0.00001 0.00172 -0.00047 0.00130 1.97594 A42 1.89471 -0.00003 0.00042 -0.00001 0.00041 1.89513 A43 1.90437 -0.00018 0.00346 -0.00265 0.00081 1.90518 A44 1.91331 -0.00038 -0.00052 -0.00310 -0.00362 1.90969 A45 1.94562 0.00043 -0.00482 0.00522 0.00039 1.94601 A46 1.90579 0.00017 0.00439 -0.00192 0.00246 1.90825 A47 1.89550 -0.00003 0.00022 -0.00016 0.00006 1.89556 A48 1.89882 -0.00000 -0.00252 0.00252 -0.00002 1.89880 A49 1.77145 -0.00016 -0.00067 -0.00019 -0.00042 1.77103 A50 1.93788 0.00001 -0.00042 0.00057 0.00002 1.93790 A51 1.94205 0.00007 0.00337 -0.00266 0.00055 1.94260 A52 1.94295 0.00012 -0.00277 0.00305 0.00038 1.94332 A53 1.97426 0.00003 -0.00082 -0.00004 -0.00118 1.97308 A54 1.89398 -0.00007 0.00120 -0.00067 0.00060 1.89459 D1 3.11517 0.00000 -0.00152 0.00068 -0.00085 3.11432 D2 1.02410 0.00001 -0.00184 0.00079 -0.00105 1.02305 D3 -1.09159 0.00000 -0.00127 0.00056 -0.00071 -1.09229 D4 -2.94886 -0.00014 0.00435 -0.00532 -0.00098 -2.94984 D5 -0.67957 -0.00014 0.00657 -0.00595 0.00063 -0.67894 D6 1.39432 0.00002 0.00154 -0.00324 -0.00171 1.39261 D7 -0.30857 0.00023 0.02317 0.00333 0.02650 -0.28207 D8 -2.52169 0.00039 0.02220 0.00187 0.02409 -2.49760 D9 1.58151 0.00028 0.01865 0.00587 0.02450 1.60601 D10 1.05184 -0.00020 -0.00594 0.00295 -0.00300 1.04884 D11 -0.87811 0.00034 -0.00332 -0.00054 -0.00386 -0.88197 D12 -3.13430 0.00004 -0.00904 0.00513 -0.00390 -3.13819 D13 -2.53620 -0.00042 0.01335 -0.00321 0.01023 -2.52596 D14 0.63092 -0.00031 0.02492 -0.00754 0.01729 0.64821 D15 -0.96978 -0.00001 0.00079 -0.00086 -0.00007 -0.96985 D16 1.15610 -0.00006 0.00127 -0.00174 -0.00047 1.15563 D17 -3.05168 -0.00002 0.00158 -0.00137 0.00020 -3.05148 D18 -0.31895 0.00007 0.02072 -0.00473 0.01577 -0.30318 D19 -2.92999 0.00013 0.01859 -0.00891 0.00940 -2.92059 D20 2.80140 -0.00004 0.01109 -0.00106 0.00996 2.81136 D21 0.19036 0.00001 0.00896 -0.00524 0.00359 0.19395 D22 -0.32235 0.00017 -0.01198 0.00842 -0.00436 -0.32671 D23 -3.00695 -0.00010 -0.01588 0.00798 -0.00768 -3.01463 D24 2.84144 0.00025 -0.00191 0.00463 0.00180 2.84325 D25 0.15684 -0.00002 -0.00581 0.00419 -0.00151 0.15533 D26 2.76154 -0.00002 -0.06648 -0.00559 -0.07215 2.68939 D27 0.68081 0.00002 -0.07119 -0.00403 -0.07528 0.60553 D28 -1.42083 -0.00003 -0.06560 -0.00641 -0.07209 -1.49292 D29 -0.96337 -0.00016 -0.06416 -0.00021 -0.06429 -1.02766 D30 -3.04410 -0.00012 -0.06887 0.00136 -0.06743 -3.11153 D31 1.13744 -0.00016 -0.06328 -0.00102 -0.06424 1.07321 D32 -0.42921 0.00007 -0.00852 0.00430 -0.00412 -0.43334 D33 1.63475 0.00010 -0.01273 0.00669 -0.00597 1.62878 D34 -2.53443 0.00011 -0.01177 0.00604 -0.00565 -2.54008 D35 -3.04764 0.00003 -0.01180 -0.00051 -0.01232 -3.05996 D36 -0.98368 0.00006 -0.01601 0.00187 -0.01417 -0.99784 D37 1.13032 0.00007 -0.01504 0.00122 -0.01385 1.11648 D38 2.65026 -0.00023 -0.07639 -0.00413 -0.08083 2.56942 D39 0.56397 -0.00010 -0.08351 0.00167 -0.08215 0.48182 D40 -1.53951 -0.00011 -0.07686 -0.00279 -0.07997 -1.61948 D41 -0.99288 -0.00002 -0.07490 -0.00188 -0.07647 -1.06935 D42 -3.07917 0.00012 -0.08203 0.00393 -0.07779 3.12623 D43 1.10054 0.00010 -0.07537 -0.00054 -0.07561 1.02493 D44 -0.40943 -0.00000 0.00052 -0.00155 -0.00107 -0.41050 D45 1.65719 0.00006 -0.00324 0.00212 -0.00086 1.65633 D46 -2.51439 0.00002 0.00029 -0.00016 0.00030 -2.51409 D47 -3.10805 0.00016 -0.00174 -0.00363 -0.00605 -3.11410 D48 -1.04143 0.00022 -0.00550 0.00004 -0.00584 -1.04727 D49 1.07017 0.00018 -0.00197 -0.00224 -0.00468 1.06549 D50 0.48273 -0.00012 0.00459 -0.00217 0.00254 0.48527 D51 -1.58025 -0.00009 0.00670 -0.00406 0.00258 -1.57767 D52 2.56488 -0.00011 0.00779 -0.00546 0.00237 2.56726 D53 -1.57936 -0.00008 0.01016 -0.00464 0.00563 -1.57372 D54 2.64085 -0.00006 0.01228 -0.00653 0.00567 2.64653 D55 0.50280 -0.00008 0.01337 -0.00792 0.00547 0.50827 D56 2.56591 -0.00009 0.00960 -0.00538 0.00432 2.57023 D57 0.50294 -0.00007 0.01171 -0.00728 0.00436 0.50729 D58 -1.63512 -0.00009 0.01281 -0.00867 0.00415 -1.63097 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.228802 0.001800 NO RMS Displacement 0.052800 0.001200 NO Predicted change in Energy=-9.946853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841431 0.608594 0.329473 2 1 0 0.859296 0.585452 0.779789 3 1 0 2.063465 1.603437 -0.027421 4 1 0 2.580936 0.319350 1.066322 5 8 0 1.821672 -0.310739 -0.746618 6 15 0 3.138837 -0.483298 -1.653123 7 7 0 2.690074 -1.338608 -2.898187 8 8 0 3.815150 0.778793 -1.901752 9 8 0 4.047153 -1.439756 -0.751080 10 6 0 3.638546 -2.725791 -0.361711 11 1 0 2.685361 -2.695072 0.152714 12 1 0 3.560702 -3.382383 -1.220431 13 1 0 4.393403 -3.108615 0.309718 14 6 0 2.083414 -2.085618 -3.709295 15 7 0 2.703270 -2.938038 -4.574438 16 7 0 0.740131 -2.176865 -3.917617 17 6 0 4.103097 -2.807379 -4.903407 18 6 0 1.762087 -3.425157 -5.559761 19 6 0 -0.247022 -1.708154 -2.975411 20 6 0 0.440734 -3.273851 -4.812627 21 1 0 4.489302 -3.774525 -5.200675 22 1 0 4.641405 -2.460984 -4.036401 23 1 0 4.260776 -2.101416 -5.715647 24 1 0 1.781046 -2.806665 -6.455514 25 1 0 1.977945 -4.447314 -5.841843 26 1 0 -1.113843 -1.349534 -3.517467 27 1 0 0.167521 -0.903245 -2.393612 28 1 0 -0.563021 -2.501660 -2.300985 29 1 0 0.194681 -4.176714 -4.255662 30 1 0 -0.389551 -3.034246 -5.464330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080699 0.000000 3 H 1.079993 1.771413 0.000000 4 H 1.083271 1.765490 1.764350 0.000000 5 O 1.415462 2.014757 2.059072 2.064036 0.000000 6 P 2.608865 3.501085 2.855486 2.889789 1.608245 7 N 3.863881 4.536658 4.158072 4.298612 2.537693 8 O 2.983772 3.995637 2.694727 3.247127 2.548601 9 O 3.198208 4.075225 3.704015 2.923558 2.495488 10 C 3.850387 4.471195 4.618966 3.525719 3.046581 11 H 3.414333 3.806518 4.346997 3.151559 2.690688 12 H 4.613674 5.200211 5.340730 4.460046 3.561421 13 H 4.508945 5.133907 5.267419 3.950750 3.944331 14 C 4.860965 5.365162 5.212075 5.370095 3.463548 15 N 6.113077 6.669556 6.458306 6.514884 4.725688 16 N 5.197058 5.450709 5.583505 5.870204 3.835022 17 C 6.645828 7.371042 6.884086 6.908767 5.358825 18 C 7.138663 7.555787 7.482271 7.654856 5.733193 19 C 4.544360 4.537190 4.999563 5.333265 3.346608 20 C 6.593672 6.807682 7.022776 7.214818 5.217226 21 H 7.536941 8.243318 7.846638 7.725084 6.241209 22 H 6.026858 6.839650 6.263962 6.165515 4.837057 23 H 7.052719 7.808970 7.135126 7.394394 5.817818 24 H 7.596294 8.043985 7.800586 8.184730 6.230794 25 H 7.979096 8.392028 8.392044 8.414715 6.564830 26 H 5.231334 5.109194 5.567382 6.119451 4.168207 27 H 3.535933 3.572849 3.934072 4.392090 2.408292 28 H 4.730156 4.587420 5.377671 5.401973 3.592068 29 H 6.828940 6.962450 7.401387 7.364259 5.468661 30 H 7.198313 7.324674 7.555486 7.919584 5.879099 6 7 8 9 10 6 P 0.000000 7 N 1.575794 0.000000 8 O 1.453303 2.596549 0.000000 9 O 1.597977 2.542039 2.509947 0.000000 10 C 2.635570 3.042628 3.832104 1.404440 0.000000 11 H 2.891131 3.338865 4.191061 2.060859 1.083577 12 H 2.961399 2.783859 4.224255 2.056873 1.083778 13 H 3.509839 4.040409 4.509647 2.007553 1.080361 14 C 2.812328 1.258554 3.804074 3.608939 3.746275 15 N 3.840514 2.316931 4.711090 4.320756 4.320516 16 N 3.708085 2.354611 4.717560 4.637529 4.620238 17 C 4.110413 2.859166 4.685454 4.372109 4.566121 18 C 5.080531 3.506968 5.938796 5.682143 5.570452 19 C 3.835721 2.961260 4.882508 4.843513 4.792145 20 C 5.004938 3.531257 6.023604 5.732915 5.507905 21 H 5.024047 3.804256 5.663046 5.044357 5.023863 22 H 3.442233 2.522490 3.966811 3.491329 3.818272 23 H 4.514549 3.314674 4.799999 5.013018 5.426015 24 H 5.504960 3.954251 6.142462 6.288421 6.371129 25 H 5.882726 4.340080 6.797929 6.264415 5.979388 26 H 4.723498 3.854012 5.606718 5.856356 5.868396 27 H 3.090858 2.609102 4.046774 4.247034 4.415690 28 H 4.265825 3.505990 5.485357 4.978307 4.632945 29 H 5.392828 4.015542 6.573108 5.883415 5.397059 30 H 5.786376 4.352513 6.701547 6.666442 6.508258 11 12 13 14 15 11 H 0.000000 12 H 1.767526 0.000000 13 H 1.764391 1.763433 0.000000 14 C 3.955868 3.171501 4.747108 0.000000 15 N 4.733426 3.490271 5.171134 1.363567 0.000000 16 N 4.540931 4.084569 5.664354 1.362400 2.205610 17 C 5.252328 3.766846 5.229884 2.454783 1.443886 18 C 5.832481 4.697513 6.440094 2.306911 1.447056 19 C 4.399778 4.514616 5.855502 2.472246 3.574035 20 C 5.479776 4.759185 6.472195 2.308167 2.299690 21 H 5.751365 4.105899 5.551311 3.296197 2.069249 22 H 4.629212 3.153821 4.401100 2.605996 2.067228 23 H 6.105082 4.726304 6.110406 2.960845 2.104310 24 H 6.670751 5.559201 7.258370 2.855355 2.099096 25 H 6.285341 4.999664 6.743015 3.183786 2.100077 26 H 5.451115 5.591083 6.933358 3.286498 4.267421 27 H 4.004240 4.363044 5.479939 2.607619 3.914896 28 H 4.075541 4.352971 5.634740 3.026557 4.003457 29 H 5.275655 4.601487 6.293870 2.870281 2.815841 30 H 6.412589 5.808301 7.498120 3.177357 3.219737 16 17 18 19 20 16 N 0.000000 17 C 3.560740 0.000000 18 C 2.302013 2.508542 0.000000 19 C 1.442884 4.883544 3.696415 0.000000 20 C 1.447086 3.693066 1.525475 2.509936 0.000000 21 H 4.272591 1.083003 2.772851 5.626229 4.097823 22 H 3.913410 1.077712 3.397165 5.058574 4.348438 23 H 3.953928 1.087649 2.831968 5.289971 4.096678 24 H 2.814440 2.793020 1.088698 4.175033 2.171123 25 H 3.223316 2.843646 1.082114 4.546417 2.190734 26 H 2.069255 5.591297 4.092694 1.083426 2.792336 27 H 2.067023 5.041186 4.350538 1.076203 3.397948 28 H 2.101712 5.351516 4.108356 1.088282 2.812854 29 H 2.100283 4.191703 2.173080 2.815659 1.088997 30 H 2.098476 4.533210 2.188941 2.823748 1.082359 21 22 23 24 25 21 H 0.000000 22 H 1.761834 0.000000 23 H 1.765422 1.758986 0.000000 24 H 3.137838 3.762082 2.682134 0.000000 25 H 2.677808 3.781421 3.275742 1.762694 0.000000 26 H 6.333167 5.884513 5.855241 4.374440 4.955614 27 H 5.899292 5.014076 5.406133 4.767129 5.265772 28 H 5.962747 5.486290 5.923608 4.779935 4.772814 29 H 4.415719 4.771286 4.792865 3.038575 2.401922 30 H 4.941734 5.261001 4.749619 2.397025 2.782861 26 27 28 29 30 26 H 0.000000 27 H 1.761850 0.000000 28 H 1.763696 1.759886 0.000000 29 H 3.201579 3.766108 2.683408 0.000000 30 H 2.674533 3.778994 3.212551 1.762793 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.427396 1.402858 -0.121400 2 1 0 3.553437 2.410669 0.247841 3 1 0 3.707482 1.350812 -1.163143 4 1 0 4.053595 0.729817 0.451633 5 8 0 2.060302 1.073883 0.040969 6 15 0 1.536887 -0.363845 -0.454437 7 7 0 -0.035975 -0.288198 -0.395199 8 8 0 2.152200 -0.782625 -1.702676 9 8 0 1.989140 -1.319547 0.743741 10 6 0 1.539523 -1.144867 2.062750 11 1 0 1.753060 -0.144498 2.420245 12 1 0 0.474284 -1.330902 2.135073 13 1 0 2.066788 -1.861971 2.675067 14 6 0 -1.233765 0.024313 -0.168052 15 7 0 -2.242728 -0.878959 -0.008659 16 7 0 -1.767829 1.273986 -0.072004 17 6 0 -2.114961 -2.250465 -0.441620 18 6 0 -3.525937 -0.211998 -0.058763 19 6 0 -0.982724 2.461076 0.165357 20 6 0 -3.145193 1.202806 0.366018 21 1 0 -2.773578 -2.872507 0.151829 22 1 0 -1.096963 -2.574732 -0.300221 23 1 0 -2.374147 -2.366169 -1.491580 24 1 0 -3.931890 -0.224068 -1.068872 25 1 0 -4.240914 -0.679002 0.605830 26 1 0 -1.442965 3.299439 -0.343698 27 1 0 0.012328 2.314397 -0.217488 28 1 0 -0.919439 2.691704 1.227036 29 1 0 -3.218900 1.325900 1.445523 30 1 0 -3.748926 1.964965 -0.109504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0193716 0.4259113 0.3637357 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1172.5160205161 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.16D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011377 0.000188 0.000813 Ang= -1.31 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11580528 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000128444 0.000103308 0.000380877 2 1 -0.000070245 -0.000061194 -0.000030793 3 1 -0.000030662 -0.000036925 -0.000120669 4 1 -0.000024448 -0.000096163 -0.000077569 5 8 0.000532696 0.000118923 -0.000814570 6 15 -0.001430772 0.003415162 0.001536054 7 7 0.003509542 -0.005399321 -0.001265813 8 8 -0.000876683 -0.001158334 0.000061495 9 8 -0.000214230 0.000402688 -0.000514751 10 6 -0.000082800 -0.000615265 0.000191842 11 1 0.000091710 0.000058219 -0.000030860 12 1 0.000030179 0.000082561 -0.000020634 13 1 0.000056347 0.000047080 -0.000052656 14 6 -0.003417392 0.004029796 0.001642443 15 7 0.001252274 -0.000718410 -0.001222837 16 7 0.000948507 -0.001238551 0.001105666 17 6 0.000064836 0.000503131 -0.000242503 18 6 -0.000114190 0.000464762 -0.000063859 19 6 0.000254721 0.000143890 -0.000363692 20 6 -0.000079477 -0.000080832 -0.000376895 21 1 0.000138326 -0.000179425 -0.000073886 22 1 0.000076354 -0.000156466 0.000191873 23 1 -0.000162568 -0.000105964 -0.000047368 24 1 0.000082050 -0.000300011 -0.000186151 25 1 0.000075808 -0.000219484 0.000230788 26 1 -0.000280898 0.000041366 0.000166609 27 1 -0.000258554 0.000561531 0.000187118 28 1 0.000214241 -0.000009800 -0.000120928 29 1 -0.000296288 0.000235914 -0.000113261 30 1 -0.000116824 0.000167816 0.000044930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399321 RMS 0.001071438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003853846 RMS 0.000457901 Search for a local minimum. Step number 15 out of a maximum of 152 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 15 DE= -1.14D-04 DEPred=-9.95D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.7606D+00 8.0062D-01 Trust test= 1.14D+00 RLast= 2.67D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00194 0.00483 0.00799 0.01106 0.01779 Eigenvalues --- 0.01786 0.01811 0.01864 0.02580 0.02858 Eigenvalues --- 0.03174 0.03569 0.04513 0.04821 0.05505 Eigenvalues --- 0.05706 0.06039 0.07388 0.07692 0.07729 Eigenvalues --- 0.07969 0.08236 0.08390 0.08635 0.10280 Eigenvalues --- 0.10366 0.10519 0.10715 0.10737 0.14199 Eigenvalues --- 0.14935 0.15670 0.15943 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16021 0.16060 Eigenvalues --- 0.16124 0.16196 0.16710 0.17296 0.18642 Eigenvalues --- 0.20765 0.21125 0.22578 0.23241 0.23712 Eigenvalues --- 0.23941 0.25092 0.26023 0.27835 0.31302 Eigenvalues --- 0.31976 0.32552 0.33635 0.33711 0.33787 Eigenvalues --- 0.33866 0.33925 0.33986 0.34002 0.34121 Eigenvalues --- 0.34219 0.34734 0.35082 0.35176 0.35369 Eigenvalues --- 0.35644 0.36705 0.39629 0.42603 0.43306 Eigenvalues --- 0.44007 0.45343 0.46546 0.47175 0.49163 Eigenvalues --- 0.57627 0.70005 0.82231 1.00505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.50167429D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47960 0.34187 -1.09555 0.13357 0.13055 RFO-DIIS coefs: 0.02790 -0.08889 0.07095 Iteration 1 RMS(Cart)= 0.03084888 RMS(Int)= 0.00027404 Iteration 2 RMS(Cart)= 0.00041372 RMS(Int)= 0.00003958 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00005 -0.00021 0.00018 -0.00003 2.04219 R2 2.04089 -0.00000 0.00020 -0.00005 0.00015 2.04104 R3 2.04709 -0.00004 0.00012 -0.00014 -0.00002 2.04706 R4 2.67484 0.00006 -0.00110 0.00076 -0.00034 2.67449 R5 3.03914 -0.00081 0.00442 -0.00302 0.00140 3.04054 R6 2.97782 0.00109 0.00584 -0.00164 0.00420 2.98202 R7 2.74634 -0.00142 0.00098 -0.00103 -0.00006 2.74629 R8 3.01974 -0.00029 0.00170 -0.00101 0.00069 3.02042 R9 2.37832 -0.00157 0.00306 -0.00074 0.00232 2.38064 R10 2.65401 0.00039 0.00023 -0.00003 0.00020 2.65421 R11 2.04766 -0.00009 0.00018 -0.00008 0.00010 2.04777 R12 2.04804 -0.00004 -0.00028 0.00003 -0.00025 2.04779 R13 2.04159 -0.00001 0.00000 0.00001 0.00001 2.04160 R14 2.57677 0.00170 -0.00439 0.00339 -0.00104 2.57572 R15 2.57456 -0.00076 -0.00215 0.00030 -0.00185 2.57272 R16 2.72855 0.00016 0.00127 -0.00083 0.00044 2.72899 R17 2.73454 0.00010 0.00129 -0.00065 0.00063 2.73517 R18 2.72666 0.00020 0.00064 0.00004 0.00068 2.72733 R19 2.73460 0.00019 0.00007 -0.00011 0.00000 2.73460 R20 2.04658 0.00023 -0.00090 0.00073 -0.00017 2.04641 R21 2.03658 0.00014 -0.00047 0.00027 -0.00021 2.03637 R22 2.05536 -0.00006 -0.00009 -0.00000 -0.00010 2.05526 R23 2.88273 0.00037 0.00061 -0.00048 0.00013 2.88286 R24 2.05734 -0.00002 0.00018 -0.00021 -0.00004 2.05731 R25 2.04490 0.00016 -0.00128 0.00105 -0.00023 2.04467 R26 2.04738 0.00016 -0.00095 0.00085 -0.00010 2.04727 R27 2.03373 0.00042 -0.00064 0.00018 -0.00046 2.03327 R28 2.05655 -0.00013 -0.00086 0.00004 -0.00081 2.05574 R29 2.05791 -0.00019 0.00010 -0.00038 -0.00027 2.05763 R30 2.04536 0.00010 -0.00048 0.00045 -0.00003 2.04533 A1 1.92225 0.00009 -0.00113 0.00054 -0.00058 1.92167 A2 1.90842 0.00008 -0.00039 0.00024 -0.00015 1.90827 A3 1.86522 -0.00008 0.00045 0.00005 0.00050 1.86572 A4 1.90752 0.00015 -0.00091 0.00059 -0.00032 1.90720 A5 1.92829 -0.00013 0.00103 -0.00057 0.00046 1.92875 A6 1.93182 -0.00011 0.00095 -0.00085 0.00009 1.93191 A7 2.07919 0.00012 -0.00170 0.00095 -0.00075 2.07843 A8 1.84456 -0.00018 -0.00208 0.00283 0.00075 1.84531 A9 1.96534 -0.00007 0.00049 -0.00016 0.00033 1.96566 A10 1.78398 0.00055 -0.00305 0.00112 -0.00194 1.78204 A11 2.05864 0.00003 0.00263 -0.00270 -0.00007 2.05857 A12 1.85773 -0.00040 0.00296 -0.00182 0.00114 1.85887 A13 1.93034 0.00013 -0.00161 0.00120 -0.00042 1.92992 A14 2.89055 -0.00385 -0.01296 -0.01153 -0.02449 2.86605 A15 2.14029 0.00051 -0.00210 0.00174 -0.00036 2.13993 A16 1.94077 -0.00003 0.00206 -0.00216 -0.00010 1.94067 A17 1.93477 -0.00010 0.00081 -0.00042 0.00040 1.93516 A18 1.86868 -0.00009 -0.00049 0.00031 -0.00018 1.86850 A19 1.90726 0.00009 -0.00056 0.00055 -0.00001 1.90725 A20 1.90670 0.00008 -0.00123 0.00094 -0.00028 1.90642 A21 1.90492 0.00005 -0.00067 0.00084 0.00017 1.90509 A22 2.16618 0.00028 0.00027 -0.00298 -0.00273 2.16345 A23 2.23136 -0.00035 -0.00199 0.00456 0.00256 2.23392 A24 1.88528 0.00007 0.00155 -0.00151 0.00003 1.88531 A25 2.12786 0.00037 0.00105 0.00142 0.00256 2.13043 A26 1.92495 -0.00041 -0.00043 0.00124 0.00092 1.92587 A27 2.10121 0.00006 0.00101 -0.00038 0.00067 2.10188 A28 2.15669 -0.00020 0.00222 0.00479 0.00694 2.16363 A29 1.92766 0.00023 0.00250 0.00038 0.00283 1.93049 A30 2.10433 0.00006 0.01196 -0.00513 0.00658 2.11092 A31 1.90440 0.00009 0.00179 -0.00005 0.00174 1.90614 A32 1.90715 -0.00000 0.00013 -0.00061 -0.00048 1.90667 A33 1.94919 -0.00020 -0.00227 0.00051 -0.00176 1.94743 A34 1.90681 -0.00009 0.00199 -0.00076 0.00123 1.90804 A35 1.89965 -0.00000 0.00064 -0.00084 -0.00019 1.89945 A36 1.89626 0.00020 -0.00220 0.00173 -0.00048 1.89578 A37 1.76858 0.00010 0.00092 0.00024 0.00120 1.76978 A38 1.93657 0.00000 -0.00346 0.00218 -0.00126 1.93531 A39 1.94521 -0.00009 0.00148 -0.00074 0.00070 1.94591 A40 1.94090 0.00000 -0.00136 0.00082 -0.00056 1.94034 A41 1.97594 0.00001 0.00197 -0.00171 0.00025 1.97619 A42 1.89513 -0.00002 0.00034 -0.00064 -0.00030 1.89483 A43 1.90518 0.00035 0.00062 0.00084 0.00146 1.90664 A44 1.90969 0.00054 0.00025 0.00237 0.00261 1.91230 A45 1.94601 -0.00044 -0.00227 -0.00048 -0.00275 1.94326 A46 1.90825 -0.00039 0.00323 -0.00263 0.00059 1.90884 A47 1.89556 -0.00006 0.00085 -0.00115 -0.00031 1.89526 A48 1.89880 -0.00001 -0.00254 0.00095 -0.00159 1.89721 A49 1.77103 0.00010 0.00021 0.00080 0.00114 1.77217 A50 1.93790 -0.00015 -0.00043 0.00040 -0.00002 1.93788 A51 1.94260 -0.00006 0.00188 -0.00154 0.00028 1.94288 A52 1.94332 0.00017 -0.00041 0.00084 0.00038 1.94370 A53 1.97308 0.00003 -0.00202 0.00058 -0.00143 1.97165 A54 1.89459 -0.00008 0.00070 -0.00097 -0.00027 1.89432 D1 3.11432 0.00001 -0.00029 0.00053 0.00024 3.11457 D2 1.02305 0.00002 0.00022 0.00017 0.00038 1.02343 D3 -1.09229 -0.00001 0.00004 0.00038 0.00041 -1.09188 D4 -2.94984 -0.00016 -0.00787 -0.00207 -0.00993 -2.95977 D5 -0.67894 -0.00032 -0.00571 -0.00349 -0.00920 -0.68815 D6 1.39261 0.00013 -0.00920 -0.00148 -0.01069 1.38192 D7 -0.28207 0.00013 0.01406 0.00354 0.01761 -0.26446 D8 -2.49760 0.00036 0.01324 0.00332 0.01656 -2.48104 D9 1.60601 0.00051 0.01099 0.00521 0.01620 1.62221 D10 1.04884 -0.00004 0.01561 0.00015 0.01575 1.06458 D11 -0.88197 0.00007 0.01808 -0.00278 0.01530 -0.86667 D12 -3.13819 0.00024 0.01370 0.00115 0.01485 -3.12334 D13 -2.52596 -0.00040 -0.00363 -0.00422 -0.00786 -2.53382 D14 0.64821 -0.00040 0.00541 -0.00747 -0.00206 0.64615 D15 -0.96985 -0.00004 -0.00621 -0.00014 -0.00636 -0.97621 D16 1.15563 -0.00002 -0.00496 -0.00122 -0.00617 1.14947 D17 -3.05148 -0.00007 -0.00560 -0.00025 -0.00585 -3.05732 D18 -0.30318 -0.00006 0.02106 -0.00469 0.01644 -0.28674 D19 -2.92059 -0.00009 0.01725 -0.00878 0.00853 -2.91206 D20 2.81136 -0.00007 0.01354 -0.00189 0.01169 2.82305 D21 0.19395 -0.00009 0.00973 -0.00597 0.00377 0.19773 D22 -0.32671 0.00022 0.01794 0.00613 0.02420 -0.30251 D23 -3.01463 -0.00001 -0.02370 0.00759 -0.01611 -3.03074 D24 2.84325 0.00021 0.02583 0.00334 0.02931 2.87256 D25 0.15533 -0.00002 -0.01581 0.00481 -0.01100 0.14433 D26 2.68939 0.00008 -0.02904 -0.00348 -0.03248 2.65691 D27 0.60553 0.00014 -0.03260 -0.00215 -0.03472 0.57081 D28 -1.49292 0.00001 -0.02848 -0.00424 -0.03269 -1.52561 D29 -1.02766 -0.00001 -0.02515 0.00155 -0.02363 -1.05129 D30 -3.11153 0.00004 -0.02871 0.00287 -0.02587 -3.13740 D31 1.07321 -0.00008 -0.02459 0.00079 -0.02384 1.04936 D32 -0.43334 0.00022 -0.00028 0.00467 0.00441 -0.42893 D33 1.62878 0.00028 -0.00284 0.00669 0.00387 1.63265 D34 -2.54008 0.00019 -0.00378 0.00687 0.00310 -2.53698 D35 -3.05996 0.00009 -0.00407 0.00004 -0.00401 -3.06397 D36 -0.99784 0.00015 -0.00663 0.00206 -0.00455 -1.00240 D37 1.11648 0.00006 -0.00757 0.00225 -0.00532 1.11115 D38 2.56942 0.00007 -0.01542 0.00057 -0.01488 2.55455 D39 0.48182 0.00002 -0.01987 0.00185 -0.01805 0.46377 D40 -1.61948 -0.00005 -0.01538 -0.00062 -0.01603 -1.63551 D41 -1.06935 0.00036 0.02780 0.00066 0.02849 -1.04086 D42 3.12623 0.00030 0.02335 0.00194 0.02531 -3.13164 D43 1.02493 0.00023 0.02783 -0.00052 0.02734 1.05227 D44 -0.41050 0.00008 0.01525 -0.00198 0.01326 -0.39725 D45 1.65633 0.00026 0.01474 -0.00039 0.01431 1.67064 D46 -2.51409 0.00001 0.01661 -0.00240 0.01415 -2.49995 D47 -3.11410 -0.00006 -0.02244 -0.00348 -0.02579 -3.13989 D48 -1.04727 0.00012 -0.02295 -0.00189 -0.02474 -1.07200 D49 1.06549 -0.00013 -0.02108 -0.00391 -0.02490 1.04059 D50 0.48527 -0.00009 -0.00906 -0.00158 -0.01061 0.47466 D51 -1.57767 -0.00004 -0.00855 -0.00285 -0.01138 -1.58905 D52 2.56726 -0.00008 -0.00766 -0.00264 -0.01027 2.55699 D53 -1.57372 -0.00015 -0.00498 -0.00459 -0.00956 -1.58329 D54 2.64653 -0.00010 -0.00447 -0.00586 -0.01034 2.63619 D55 0.50827 -0.00014 -0.00358 -0.00565 -0.00922 0.49905 D56 2.57023 -0.00013 -0.00584 -0.00311 -0.00894 2.56129 D57 0.50729 -0.00008 -0.00533 -0.00439 -0.00971 0.49758 D58 -1.63097 -0.00012 -0.00444 -0.00417 -0.00859 -1.63956 Item Value Threshold Converged? Maximum Force 0.003854 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.106789 0.001800 NO RMS Displacement 0.030882 0.001200 NO Predicted change in Energy=-7.414053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.814756 0.579310 0.336111 2 1 0 0.831376 0.539949 0.782530 3 1 0 2.026668 1.581120 -0.007433 4 1 0 2.554728 0.289749 1.072349 5 8 0 1.809641 -0.326971 -0.750925 6 15 0 3.133474 -0.473077 -1.653672 7 7 0 2.704534 -1.331871 -2.906115 8 8 0 3.789695 0.801136 -1.893997 9 8 0 4.053302 -1.416917 -0.749365 10 6 0 3.671965 -2.717607 -0.381207 11 1 0 2.713861 -2.716419 0.125051 12 1 0 3.617212 -3.364203 -1.249077 13 1 0 4.429704 -3.091395 0.292072 14 6 0 2.088616 -2.086083 -3.705403 15 7 0 2.702221 -2.944691 -4.568008 16 7 0 0.745056 -2.176303 -3.905847 17 6 0 4.103787 -2.830014 -4.896548 18 6 0 1.756926 -3.433417 -5.549084 19 6 0 -0.243533 -1.671617 -2.983388 20 6 0 0.436195 -3.268399 -4.803618 21 1 0 4.489042 -3.807040 -5.160558 22 1 0 4.639759 -2.454847 -4.040271 23 1 0 4.264743 -2.151850 -5.731445 24 1 0 1.779803 -2.820917 -6.448830 25 1 0 1.966106 -4.458567 -5.824795 26 1 0 -1.102242 -1.315636 -3.539796 27 1 0 0.175172 -0.859492 -2.415206 28 1 0 -0.573569 -2.445831 -2.294120 29 1 0 0.178479 -4.169269 -4.248987 30 1 0 -0.389476 -3.018831 -5.457416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080683 0.000000 3 H 1.080070 1.771102 0.000000 4 H 1.083259 1.765372 1.764204 0.000000 5 O 1.415281 2.014954 2.059294 2.063934 0.000000 6 P 2.608788 3.501566 2.855669 2.889298 1.608985 7 N 3.867344 4.540764 4.165018 4.298868 2.540768 8 O 2.987134 3.997958 2.697362 3.253593 2.549480 9 O 3.189714 4.069009 3.694041 2.911542 2.494394 10 C 3.851419 4.476036 4.617982 3.522106 3.052880 11 H 3.422684 3.818371 4.354150 3.155906 2.700816 12 H 4.616597 5.208715 5.341136 4.457494 3.569348 13 H 4.507103 5.135677 5.262764 3.944173 3.949002 14 C 4.849037 5.349602 5.208377 5.356188 3.449818 15 N 6.103816 6.653649 6.460510 6.503613 4.713734 16 N 5.170287 5.419073 5.564026 5.842838 3.808793 17 C 6.651607 7.370024 6.904779 6.910878 5.358593 18 C 7.123261 7.532172 7.478518 7.638182 5.716215 19 C 4.508027 4.497621 4.958873 5.303417 3.317754 20 C 6.566743 6.772350 7.003629 7.188573 5.192560 21 H 7.523646 8.221625 7.851767 7.705477 6.223739 22 H 6.028223 6.836081 6.275433 6.165959 4.832931 23 H 7.090621 7.840004 7.190852 7.428133 5.844937 24 H 7.589347 8.030411 7.805796 8.175872 6.219870 25 H 7.959892 8.362387 8.385892 8.394258 6.545130 26 H 5.207912 5.085722 5.537044 6.101030 4.151424 27 H 3.511144 3.551697 3.896407 4.375624 2.392676 28 H 4.666228 4.511598 5.310978 5.348153 3.542697 29 H 6.800700 6.922367 7.380620 7.337984 5.446134 30 H 7.167302 7.286448 7.529914 7.890049 5.850922 6 7 8 9 10 6 P 0.000000 7 N 1.578015 0.000000 8 O 1.453271 2.598399 0.000000 9 O 1.598340 2.545188 2.509867 0.000000 10 C 2.635727 3.038314 3.831964 1.404547 0.000000 11 H 2.893530 3.332420 4.196088 2.060924 1.083633 12 H 2.959107 2.776532 4.218498 2.057136 1.083644 13 H 3.510231 4.037392 4.510023 2.007522 1.080366 14 C 2.811248 1.259782 3.809317 3.611916 3.735786 15 N 3.845545 2.315833 4.729076 4.329152 4.303636 16 N 3.698353 2.356286 4.709831 4.635142 4.613339 17 C 4.124670 2.857300 4.722205 4.381611 4.537335 18 C 5.082591 3.507099 5.951743 5.690072 5.557582 19 C 3.822149 2.968585 4.854710 4.849591 4.816282 20 C 5.001130 3.534971 6.022705 5.740072 5.507387 21 H 5.025049 3.793869 5.691642 5.035989 4.969575 22 H 3.448501 2.508482 3.991307 3.500185 3.793998 23 H 4.552612 3.330031 4.865367 5.040432 5.412625 24 H 5.508023 3.952621 6.156739 6.294753 6.356650 25 H 5.886013 4.340529 6.814773 6.274394 5.964357 26 H 4.712607 3.859191 5.578568 5.863139 5.893663 27 H 3.079091 2.619505 4.011747 4.257422 4.451663 28 H 4.247835 3.515878 5.453527 4.985265 4.664510 29 H 5.397174 4.029278 6.579649 5.902292 5.410313 30 H 5.775856 4.350617 6.689960 6.668595 6.507991 11 12 13 14 15 11 H 0.000000 12 H 1.767454 0.000000 13 H 1.764262 1.763436 0.000000 14 C 3.932001 3.162868 4.740374 0.000000 15 N 4.698622 3.468214 5.160048 1.363014 0.000000 16 N 4.518413 4.088865 5.660084 1.361423 2.204399 17 C 5.211645 3.718354 5.205412 2.456252 1.444118 18 C 5.798760 4.685671 6.432715 2.307485 1.447392 19 C 4.415901 4.558293 5.880779 2.476289 3.578995 20 C 5.457493 4.771039 6.476535 2.309642 2.301124 21 H 5.681406 4.031858 5.499712 3.292599 2.070625 22 H 4.596456 3.108585 4.383892 2.599318 2.067004 23 H 6.084612 4.688360 6.098582 2.974004 2.103250 24 H 6.640730 5.541540 7.248096 2.856876 2.098491 25 H 6.244588 4.986079 6.734578 3.183632 2.100761 26 H 5.473202 5.631808 6.959810 3.286729 4.264385 27 H 4.043022 4.413737 5.514689 2.613504 3.920279 28 H 4.090574 4.415672 5.669028 3.034529 4.018735 29 H 5.260337 4.633840 6.313156 2.878154 2.823231 30 H 6.394224 5.820906 7.502425 3.174982 3.217939 16 17 18 19 20 16 N 0.000000 17 C 3.562289 0.000000 18 C 2.303138 2.509514 0.000000 19 C 1.443242 4.888892 3.699807 0.000000 20 C 1.447087 3.694869 1.525543 2.514951 0.000000 21 H 4.272123 1.082914 2.784781 5.630041 4.104036 22 H 3.906964 1.077601 3.397770 5.057370 4.349082 23 H 3.965048 1.087597 2.822201 5.301603 4.094549 24 H 2.820104 2.794740 1.088680 4.174214 2.170770 25 H 3.222119 2.843151 1.081991 4.552273 2.190874 26 H 2.070567 5.588994 4.086205 1.083371 2.788784 27 H 2.069002 5.047181 4.352956 1.075962 3.402275 28 H 2.099781 5.366366 4.123266 1.087851 2.827335 29 H 2.100159 4.197735 2.173298 2.831624 1.088853 30 H 2.098662 4.532068 2.187996 2.820833 1.082344 21 22 23 24 25 21 H 0.000000 22 H 1.762437 0.000000 23 H 1.765185 1.758554 0.000000 24 H 3.157857 3.756928 2.671558 0.000000 25 H 2.689034 3.787854 3.257820 1.762392 0.000000 26 H 6.332173 5.875274 5.857227 4.362858 4.951161 27 H 5.902073 5.011839 5.421459 4.763627 5.271251 28 H 5.974896 5.497991 5.942297 4.789641 4.792361 29 H 4.420760 4.783912 4.792203 3.036709 2.400515 30 H 4.950690 5.255433 4.742205 2.393291 2.785062 26 27 28 29 30 26 H 0.000000 27 H 1.761975 0.000000 28 H 1.763107 1.758336 0.000000 29 H 3.207245 3.783832 2.712438 0.000000 30 H 2.661987 3.773144 3.220041 1.762493 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.412668 1.414334 -0.069419 2 1 0 3.528580 2.414753 0.322502 3 1 0 3.706187 1.386359 -1.108464 4 1 0 4.036020 0.732881 0.496713 5 8 0 2.045904 1.074049 0.069082 6 15 0 1.538302 -0.356912 -0.463388 7 7 0 -0.037710 -0.299171 -0.408749 8 8 0 2.162711 -0.739967 -1.718529 9 8 0 1.997972 -1.334999 0.714212 10 6 0 1.528375 -1.206409 2.031670 11 1 0 1.720446 -0.213476 2.420839 12 1 0 0.465745 -1.412062 2.084669 13 1 0 2.060125 -1.932062 2.629884 14 6 0 -1.231314 0.022485 -0.166063 15 7 0 -2.245191 -0.875156 -0.010817 16 7 0 -1.755683 1.273788 -0.053152 17 6 0 -2.127673 -2.247208 -0.445720 18 6 0 -3.525110 -0.200513 -0.050919 19 6 0 -0.965771 2.463076 0.157989 20 6 0 -3.135664 1.210793 0.377831 21 1 0 -2.766651 -2.871164 0.166724 22 1 0 -1.104847 -2.568183 -0.336059 23 1 0 -2.418162 -2.362922 -1.487398 24 1 0 -3.935305 -0.206009 -1.059350 25 1 0 -4.239919 -0.666608 0.614294 26 1 0 -1.434671 3.297812 -0.349005 27 1 0 0.023029 2.314137 -0.239232 28 1 0 -0.884298 2.701502 1.216259 29 1 0 -3.214041 1.333401 1.456916 30 1 0 -3.732442 1.977089 -0.099782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0174223 0.4273997 0.3638228 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1172.6710739990 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.17D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.006830 0.000271 0.000671 Ang= -0.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11593964 A.U. after 11 cycles NFock= 11 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 0.000140758 0.000257087 0.000510728 2 1 -0.000111293 -0.000108578 -0.000041922 3 1 -0.000025394 -0.000067320 -0.000176506 4 1 -0.000021342 -0.000133142 -0.000093061 5 8 0.000822016 0.000154992 -0.001024725 6 15 -0.002428321 0.002556718 0.001190625 7 7 0.004258940 -0.004881867 -0.000107887 8 8 -0.000884042 -0.001302675 -0.000049636 9 8 -0.000217843 0.000289833 -0.001063449 10 6 -0.000062943 -0.000490632 0.000318514 11 1 0.000060720 0.000071564 -0.000032213 12 1 0.000036111 0.000094037 -0.000042557 13 1 0.000051479 0.000054428 -0.000046060 14 6 -0.003803889 0.005033153 0.001837577 15 7 0.001437686 -0.001526559 -0.001396164 16 7 0.001248370 -0.000214800 0.000539622 17 6 -0.000388063 0.000799015 -0.000353907 18 6 0.000227591 0.000900625 0.000078881 19 6 0.000416741 -0.000932090 -0.000316742 20 6 -0.000281906 -0.000329933 0.000226062 21 1 0.000143826 -0.000297901 -0.000104869 22 1 0.000062874 -0.000244399 0.000243186 23 1 -0.000100913 -0.000079997 -0.000095490 24 1 0.000135554 -0.000346633 -0.000239403 25 1 0.000088897 -0.000311404 0.000280880 26 1 -0.000176944 0.000085377 -0.000101138 27 1 0.000004053 0.000528631 -0.000047014 28 1 -0.000071721 -0.000008584 0.000104802 29 1 -0.000358908 0.000219634 -0.000101991 30 1 -0.000202093 0.000231418 0.000103858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033153 RMS 0.001145103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040585 RMS 0.000500822 Search for a local minimum. Step number 16 out of a maximum of 152 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 16 DE= -1.34D-04 DEPred=-7.41D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.7606D+00 3.8812D-01 Trust test= 1.81D+00 RLast= 1.29D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00157 0.00384 0.00569 0.01097 0.01783 Eigenvalues --- 0.01786 0.01821 0.01842 0.02552 0.02858 Eigenvalues --- 0.03213 0.03584 0.04458 0.04764 0.05201 Eigenvalues --- 0.05699 0.06036 0.07391 0.07711 0.07787 Eigenvalues --- 0.07974 0.08251 0.08396 0.08654 0.10278 Eigenvalues --- 0.10363 0.10555 0.10714 0.10732 0.13931 Eigenvalues --- 0.14738 0.15423 0.15907 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16017 0.16088 Eigenvalues --- 0.16120 0.16202 0.16264 0.17737 0.18706 Eigenvalues --- 0.20866 0.21373 0.22606 0.23057 0.23821 Eigenvalues --- 0.24662 0.25089 0.26039 0.27886 0.31302 Eigenvalues --- 0.32016 0.32485 0.33635 0.33706 0.33773 Eigenvalues --- 0.33855 0.33899 0.33939 0.34002 0.34136 Eigenvalues --- 0.34255 0.34807 0.35086 0.35173 0.35487 Eigenvalues --- 0.35655 0.37007 0.39501 0.42571 0.43337 Eigenvalues --- 0.44037 0.46028 0.46959 0.47088 0.49546 Eigenvalues --- 0.57028 0.71022 0.90286 0.94157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.77284733D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.58623 -0.43694 0.09090 -0.04998 RFO-DIIS coefs: -0.05788 0.06809 0.02113 -0.04909 Iteration 1 RMS(Cart)= 0.10440303 RMS(Int)= 0.00320654 Iteration 2 RMS(Cart)= 0.00475313 RMS(Int)= 0.00035347 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00035341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04219 0.00009 -0.00011 0.00002 -0.00010 2.04210 R2 2.04104 -0.00001 0.00030 -0.00006 0.00024 2.04128 R3 2.04706 -0.00004 -0.00001 -0.00011 -0.00012 2.04694 R4 2.67449 0.00012 -0.00065 0.00030 -0.00035 2.67414 R5 3.04054 -0.00112 0.00432 -0.00112 0.00320 3.04374 R6 2.98202 -0.00041 0.01085 -0.00001 0.01084 2.99286 R7 2.74629 -0.00153 -0.00023 -0.00001 -0.00024 2.74605 R8 3.02042 -0.00058 0.00172 -0.00083 0.00089 3.02131 R9 2.38064 -0.00172 0.00603 0.00079 0.00683 2.38747 R10 2.65421 0.00028 0.00037 0.00028 0.00065 2.65486 R11 2.04777 -0.00007 0.00024 0.00011 0.00035 2.04812 R12 2.04779 -0.00002 -0.00050 -0.00015 -0.00065 2.04714 R13 2.04160 -0.00001 0.00006 -0.00018 -0.00012 2.04148 R14 2.57572 0.00214 -0.00389 0.00250 -0.00151 2.57421 R15 2.57272 -0.00103 -0.00395 -0.00143 -0.00504 2.56767 R16 2.72899 -0.00019 0.00074 -0.00087 -0.00013 2.72886 R17 2.73517 -0.00028 0.00101 -0.00122 -0.00057 2.73460 R18 2.72733 -0.00046 0.00092 -0.00202 -0.00110 2.72623 R19 2.73460 -0.00009 -0.00037 -0.00069 -0.00070 2.73390 R20 2.04641 0.00035 -0.00057 0.00068 0.00011 2.04652 R21 2.03637 0.00014 -0.00094 0.00010 -0.00084 2.03553 R22 2.05526 0.00001 0.00005 0.00010 0.00016 2.05542 R23 2.88286 0.00050 -0.00031 0.00096 0.00047 2.88333 R24 2.05731 0.00001 -0.00014 0.00011 -0.00004 2.05727 R25 2.04467 0.00024 -0.00061 0.00018 -0.00043 2.04424 R26 2.04727 0.00022 -0.00021 0.00045 0.00024 2.04751 R27 2.03327 0.00038 -0.00196 -0.00010 -0.00206 2.03121 R28 2.05574 0.00009 -0.00122 0.00011 -0.00111 2.05463 R29 2.05763 -0.00015 -0.00042 -0.00013 -0.00055 2.05708 R30 2.04533 0.00014 -0.00005 0.00022 0.00017 2.04550 A1 1.92167 0.00015 -0.00144 0.00062 -0.00083 1.92084 A2 1.90827 0.00012 -0.00057 0.00053 -0.00005 1.90822 A3 1.86572 -0.00014 0.00151 -0.00088 0.00063 1.86635 A4 1.90720 0.00021 -0.00127 0.00101 -0.00026 1.90693 A5 1.92875 -0.00020 0.00144 -0.00096 0.00048 1.92924 A6 1.93191 -0.00014 0.00036 -0.00033 0.00003 1.93194 A7 2.07843 0.00018 -0.00216 0.00055 -0.00161 2.07683 A8 1.84531 0.00010 0.00179 0.00424 0.00604 1.85135 A9 1.96566 -0.00008 0.00117 0.00017 0.00133 1.96700 A10 1.78204 0.00078 -0.00566 0.00113 -0.00453 1.77752 A11 2.05857 -0.00016 -0.00028 -0.00225 -0.00254 2.05603 A12 1.85887 -0.00071 0.00345 -0.00235 0.00110 1.85997 A13 1.92992 0.00017 -0.00108 -0.00049 -0.00157 1.92835 A14 2.86605 -0.00404 -0.06359 -0.02783 -0.09142 2.77464 A15 2.13993 0.00053 -0.00281 0.00125 -0.00157 2.13837 A16 1.94067 -0.00005 -0.00070 0.00161 0.00091 1.94157 A17 1.93516 -0.00013 0.00107 -0.00048 0.00059 1.93575 A18 1.86850 -0.00008 -0.00005 -0.00085 -0.00090 1.86760 A19 1.90725 0.00010 -0.00013 0.00012 -0.00001 1.90724 A20 1.90642 0.00009 -0.00063 -0.00024 -0.00087 1.90555 A21 1.90509 0.00006 0.00044 -0.00020 0.00024 1.90533 A22 2.16345 0.00032 -0.00648 -0.00340 -0.01021 2.15324 A23 2.23392 -0.00007 0.00604 0.00518 0.01088 2.24480 A24 1.88531 -0.00024 0.00011 -0.00173 -0.00105 1.88426 A25 2.13043 0.00039 0.00635 0.00155 0.00783 2.13826 A26 1.92587 -0.00033 0.00218 0.00152 0.00356 1.92943 A27 2.10188 -0.00007 -0.00027 -0.00077 -0.00113 2.10075 A28 2.16363 0.00001 0.01520 0.00546 0.01818 2.18181 A29 1.93049 0.00055 0.00565 0.00219 0.00657 1.93707 A30 2.11092 -0.00056 0.01127 -0.00353 0.00508 2.11600 A31 1.90614 0.00000 0.00439 0.00112 0.00551 1.91165 A32 1.90667 -0.00005 -0.00213 0.00019 -0.00195 1.90471 A33 1.94743 -0.00008 -0.00416 -0.00102 -0.00518 1.94225 A34 1.90804 -0.00009 0.00389 -0.00036 0.00352 1.91156 A35 1.89945 -0.00002 -0.00047 -0.00089 -0.00135 1.89810 A36 1.89578 0.00023 -0.00137 0.00096 -0.00044 1.89534 A37 1.76978 0.00010 0.00215 0.00049 0.00232 1.77210 A38 1.93531 0.00002 -0.00339 0.00026 -0.00289 1.93242 A39 1.94591 -0.00012 0.00258 -0.00178 0.00076 1.94667 A40 1.94034 0.00008 -0.00090 0.00186 0.00100 1.94134 A41 1.97619 -0.00004 0.00017 -0.00038 -0.00009 1.97610 A42 1.89483 -0.00003 -0.00058 -0.00038 -0.00101 1.89382 A43 1.90664 -0.00007 0.00334 -0.00237 0.00096 1.90760 A44 1.91230 0.00001 0.00327 -0.00089 0.00237 1.91467 A45 1.94326 0.00019 -0.00540 0.00228 -0.00311 1.94015 A46 1.90884 -0.00016 0.00269 -0.00035 0.00233 1.91117 A47 1.89526 -0.00004 -0.00053 0.00058 0.00005 1.89530 A48 1.89721 0.00007 -0.00328 0.00074 -0.00254 1.89467 A49 1.77217 -0.00003 0.00228 -0.00011 0.00264 1.77481 A50 1.93788 -0.00010 0.00042 -0.00112 -0.00071 1.93717 A51 1.94288 -0.00009 0.00096 -0.00127 -0.00060 1.94228 A52 1.94370 0.00025 0.00118 0.00197 0.00294 1.94664 A53 1.97165 0.00011 -0.00427 0.00111 -0.00320 1.96845 A54 1.89432 -0.00013 -0.00039 -0.00058 -0.00090 1.89342 D1 3.11457 0.00001 -0.00017 0.00022 0.00005 3.11461 D2 1.02343 0.00003 -0.00015 0.00054 0.00039 1.02383 D3 -1.09188 -0.00001 0.00025 0.00014 0.00038 -1.09150 D4 -2.95977 -0.00018 -0.01741 -0.00697 -0.02439 -2.98416 D5 -0.68815 -0.00037 -0.01553 -0.00645 -0.02197 -0.71012 D6 1.38192 0.00025 -0.01961 -0.00627 -0.02588 1.35604 D7 -0.26446 0.00011 0.04771 0.01634 0.06404 -0.20042 D8 -2.48104 0.00025 0.04475 0.01408 0.05884 -2.42220 D9 1.62221 0.00075 0.04347 0.01839 0.06187 1.68408 D10 1.06458 -0.00009 0.02483 0.00348 0.02830 1.09288 D11 -0.86667 -0.00027 0.02393 -0.00082 0.02310 -0.84357 D12 -3.12334 0.00033 0.02252 0.00408 0.02661 -3.09673 D13 -2.53382 -0.00030 -0.00876 -0.00724 -0.01601 -2.54983 D14 0.64615 -0.00052 0.00552 -0.00907 -0.00353 0.64262 D15 -0.97621 -0.00002 -0.01171 -0.00290 -0.01461 -0.99081 D16 1.14947 -0.00001 -0.01162 -0.00197 -0.01359 1.13588 D17 -3.05732 -0.00006 -0.01052 -0.00300 -0.01351 -3.07084 D18 -0.28674 -0.00030 0.03586 -0.00169 0.03412 -0.25262 D19 -2.91206 -0.00024 0.02064 -0.00579 0.01470 -2.89737 D20 2.82305 -0.00012 0.02415 -0.00003 0.02415 2.84720 D21 0.19773 -0.00006 0.00893 -0.00413 0.00473 0.20245 D22 -0.30251 0.00015 0.04000 0.01268 0.05265 -0.24986 D23 -3.03074 0.00027 -0.03627 0.00333 -0.03307 -3.06381 D24 2.87256 -0.00005 0.05256 0.01113 0.06383 2.93638 D25 0.14433 0.00007 -0.02371 0.00178 -0.02190 0.12244 D26 2.65691 0.00010 -0.09826 -0.01934 -0.11764 2.53927 D27 0.57081 0.00024 -0.10435 -0.01969 -0.12407 0.44674 D28 -1.52561 0.00003 -0.09857 -0.02037 -0.11899 -1.64460 D29 -1.05129 -0.00001 -0.08064 -0.01410 -0.09470 -1.14599 D30 -3.13740 0.00012 -0.08673 -0.01445 -0.10113 3.04466 D31 1.04936 -0.00009 -0.08095 -0.01513 -0.09605 0.95332 D32 -0.42893 0.00015 0.00827 0.00491 0.01322 -0.41570 D33 1.63265 0.00030 0.00693 0.00743 0.01438 1.64703 D34 -2.53698 0.00020 0.00562 0.00591 0.01163 -2.52536 D35 -3.06397 0.00005 -0.00886 0.00011 -0.00873 -3.07270 D36 -1.00240 0.00020 -0.01021 0.00264 -0.00757 -1.00997 D37 1.11115 0.00010 -0.01151 0.00111 -0.01033 1.10082 D38 2.55455 -0.00003 -0.06834 -0.00827 -0.07701 2.47754 D39 0.46377 0.00020 -0.07563 -0.00586 -0.08189 0.38188 D40 -1.63551 -0.00001 -0.07022 -0.00766 -0.07828 -1.71379 D41 -1.04086 0.00010 0.01376 0.00356 0.01772 -1.02313 D42 -3.13164 0.00033 0.00648 0.00598 0.01284 -3.11880 D43 1.05227 0.00012 0.01189 0.00417 0.01645 1.06872 D44 -0.39725 -0.00002 0.02782 0.00135 0.02913 -0.36811 D45 1.67064 0.00021 0.03061 0.00308 0.03368 1.70433 D46 -2.49995 -0.00009 0.03106 0.00070 0.03165 -2.46830 D47 -3.13989 -0.00005 -0.04658 -0.01008 -0.05643 3.08687 D48 -1.07200 0.00018 -0.04379 -0.00835 -0.05188 -1.12388 D49 1.04059 -0.00012 -0.04334 -0.01072 -0.05391 0.98668 D50 0.47466 -0.00002 -0.02177 -0.00395 -0.02542 0.44924 D51 -1.58905 0.00001 -0.02403 -0.00346 -0.02738 -1.61643 D52 2.55699 -0.00009 -0.02128 -0.00499 -0.02606 2.53093 D53 -1.58329 -0.00012 -0.01864 -0.00532 -0.02378 -1.60707 D54 2.63619 -0.00010 -0.02089 -0.00483 -0.02574 2.61045 D55 0.49905 -0.00020 -0.01814 -0.00636 -0.02442 0.47463 D56 2.56129 -0.00012 -0.01733 -0.00594 -0.02315 2.53814 D57 0.49758 -0.00010 -0.01958 -0.00545 -0.02511 0.47247 D58 -1.63956 -0.00020 -0.01683 -0.00699 -0.02379 -1.66335 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.357794 0.001800 NO RMS Displacement 0.104494 0.001200 NO Predicted change in Energy=-2.089018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721748 0.469793 0.351357 2 1 0 0.735596 0.369730 0.781774 3 1 0 1.892343 1.492990 0.050036 4 1 0 2.464506 0.185310 1.086677 5 8 0 1.771761 -0.392689 -0.769409 6 15 0 3.115072 -0.442708 -1.656707 7 7 0 2.762006 -1.302910 -2.938764 8 8 0 3.700607 0.871260 -1.862302 9 8 0 4.073270 -1.346784 -0.750782 10 6 0 3.776388 -2.683920 -0.438288 11 1 0 2.810970 -2.768783 0.046926 12 1 0 3.784263 -3.300114 -1.329231 13 1 0 4.545062 -3.028477 0.238081 14 6 0 2.110773 -2.073528 -3.699163 15 7 0 2.699209 -2.962329 -4.547339 16 7 0 0.766079 -2.150839 -3.878146 17 6 0 4.102431 -2.902573 -4.883014 18 6 0 1.738039 -3.461068 -5.507277 19 6 0 -0.220003 -1.553504 -3.010912 20 6 0 0.423267 -3.241310 -4.764903 21 1 0 4.485809 -3.906578 -5.016531 22 1 0 4.636302 -2.416725 -4.083512 23 1 0 4.265382 -2.341186 -5.800259 24 1 0 1.773910 -2.878714 -6.426383 25 1 0 1.922007 -4.498860 -5.750909 26 1 0 -1.036588 -1.167687 -3.609493 27 1 0 0.226713 -0.750520 -2.453232 28 1 0 -0.618620 -2.282189 -2.309297 29 1 0 0.130252 -4.125116 -4.200993 30 1 0 -0.390556 -2.969971 -5.425003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080632 0.000000 3 H 1.080199 1.770654 0.000000 4 H 1.083197 1.765250 1.764092 0.000000 5 O 1.415095 2.015214 2.059567 2.063742 0.000000 6 P 2.608895 3.502592 2.855690 2.888563 1.610679 7 N 3.879370 4.554828 4.184053 4.302031 2.552487 8 O 2.996222 4.004242 2.704331 3.270313 2.551947 9 O 3.169278 4.054037 3.669070 2.883000 2.491503 10 C 3.845906 4.478811 4.608109 3.504145 3.062337 11 H 3.430373 3.833725 4.359656 3.150839 2.718857 12 H 4.614167 5.217132 5.334378 4.441458 3.580039 13 H 4.496869 5.133756 5.245565 3.921385 3.956464 14 C 4.798598 5.285775 5.179214 5.303936 3.394644 15 N 6.060703 6.584667 6.452655 6.457929 4.662185 16 N 5.066529 5.298023 5.475087 5.743841 3.710355 17 C 6.666269 7.357538 6.967098 6.917733 5.352877 18 C 7.055178 7.431828 7.446492 7.569944 5.644775 19 C 4.378240 4.358494 4.807550 5.198105 3.215424 20 C 6.452477 6.625918 6.910530 7.081622 5.088915 21 H 7.457002 8.122268 7.845476 7.620915 6.144226 22 H 6.041083 6.830143 6.316757 6.182082 4.825516 23 H 7.225930 7.945541 7.386351 7.553557 5.943420 24 H 7.559960 7.974210 7.814719 8.143171 6.179133 25 H 7.871803 8.233268 8.339912 8.305922 6.457443 26 H 5.096872 4.978706 5.389805 6.011845 4.068603 27 H 3.404411 3.461096 3.751534 4.291206 2.313110 28 H 4.486626 4.292004 5.111102 5.208345 3.413998 29 H 6.661077 6.737808 7.262186 7.210268 5.329290 30 H 7.046995 7.137639 7.423321 7.778762 5.743914 6 7 8 9 10 6 P 0.000000 7 N 1.583753 0.000000 8 O 1.453146 2.601299 0.000000 9 O 1.598811 2.551196 2.508800 0.000000 10 C 2.635321 3.031261 3.830518 1.404893 0.000000 11 H 2.899219 3.326488 4.205535 2.061994 1.083820 12 H 2.952935 2.761236 4.206129 2.057577 1.083299 13 H 3.510170 4.031031 4.509175 2.007119 1.080302 14 C 2.799968 1.263394 3.817514 3.615591 3.712164 15 N 3.857096 2.311954 4.786296 4.348778 4.257009 16 N 3.656539 2.363292 4.669922 4.622166 4.602039 17 C 4.175509 2.852327 4.850565 4.415503 4.462029 18 C 5.082678 3.507623 5.992211 5.705063 5.518467 19 C 3.767024 2.993390 4.750786 4.856244 4.885424 20 C 4.973819 3.544275 6.006604 5.746731 5.502154 21 H 5.016546 3.750693 5.778706 4.991927 4.791501 22 H 3.478545 2.462523 4.076782 3.545260 3.754798 23 H 4.700687 3.395042 5.113345 5.150045 5.395120 24 H 5.521110 3.952592 6.213317 6.312393 6.317052 25 H 5.885429 4.339109 6.864611 6.290054 5.912418 26 H 4.644918 3.859726 5.445274 5.857897 5.959887 27 H 3.011946 2.639808 3.879086 4.248513 4.516440 28 H 4.213078 3.575451 5.366542 5.031677 4.793553 29 H 5.379840 4.060074 6.571202 5.930470 5.434087 30 H 5.733807 4.347312 6.647218 6.663993 6.504811 11 12 13 14 15 11 H 0.000000 12 H 1.767319 0.000000 13 H 1.763818 1.763255 0.000000 14 C 3.873866 3.149867 4.726476 0.000000 15 N 4.599698 3.412867 5.129502 1.362214 0.000000 16 N 4.468739 4.114272 5.656349 1.358754 2.200755 17 C 5.098046 3.590075 5.141729 2.460797 1.444050 18 C 5.699089 4.654998 6.409029 2.309432 1.447090 19 C 4.473709 4.681114 5.952927 2.485282 3.587086 20 C 5.392412 4.806619 6.485702 2.312400 2.303275 21 H 5.453279 3.802124 5.327805 3.276633 2.074533 22 H 4.529493 3.015363 4.365631 2.577558 2.065224 23 H 6.040507 4.597947 6.083760 3.021355 2.099649 24 H 6.556776 5.495458 7.219196 2.863482 2.096181 25 H 6.115416 4.945324 6.701525 3.182378 2.100846 26 H 5.544061 5.743469 7.030020 3.276350 4.249291 27 H 4.123416 4.518845 5.574979 2.617704 3.923088 28 H 4.189349 4.624075 5.806004 3.069992 4.059483 29 H 5.202952 4.720110 6.355984 2.895395 2.841050 30 H 6.342889 5.857768 7.512273 3.168403 3.212008 16 17 18 19 20 16 N 0.000000 17 C 3.564563 0.000000 18 C 2.305531 2.508381 0.000000 19 C 1.442658 4.899815 3.701968 0.000000 20 C 1.446715 3.696612 1.525791 2.517731 0.000000 21 H 4.267894 1.082973 2.826579 5.630641 4.124335 22 H 3.884778 1.077158 3.393772 5.047704 4.346711 23 H 3.996982 1.087680 2.779827 5.340372 4.079709 24 H 2.835320 2.793666 1.088659 4.171009 2.171688 25 H 3.218169 2.838244 1.081764 4.557512 2.190859 26 H 2.070839 5.571464 4.069365 1.083497 2.786765 27 H 2.069345 5.055330 4.354121 1.074870 3.403894 28 H 2.096648 5.412690 4.143751 1.087263 2.834686 29 H 2.099114 4.211647 2.175389 2.855199 1.088561 30 H 2.097986 4.526061 2.186060 2.804158 1.082434 21 22 23 24 25 21 H 0.000000 22 H 1.764322 0.000000 23 H 1.764446 1.757984 0.000000 24 H 3.224683 3.727702 2.624575 0.000000 25 H 2.731884 3.805640 3.185812 1.761554 0.000000 26 H 6.322827 5.828077 5.855548 4.331442 4.943244 27 H 5.888217 4.987838 5.481209 4.765392 5.272452 28 H 6.001911 5.547986 6.003646 4.799004 4.817998 29 H 4.436635 4.820465 4.779054 3.034385 2.398397 30 H 4.982269 5.232110 4.713167 2.386630 2.791355 26 27 28 29 30 26 H 0.000000 27 H 1.762640 0.000000 28 H 1.762760 1.755368 0.000000 29 H 3.233848 3.801562 2.745124 0.000000 30 H 2.638496 3.760107 3.198856 1.761761 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.352422 1.445188 0.098339 2 1 0 3.430164 2.417912 0.562592 3 1 0 3.684586 1.497049 -0.928212 4 1 0 3.971255 0.739369 0.638876 5 8 0 1.990431 1.066292 0.160871 6 15 0 1.539666 -0.336520 -0.489679 7 7 0 -0.043840 -0.343715 -0.462677 8 8 0 2.197135 -0.603604 -1.757762 9 8 0 2.019341 -1.382278 0.620501 10 6 0 1.502083 -1.387541 1.926694 11 1 0 1.637383 -0.425194 2.406535 12 1 0 0.448884 -1.641124 1.924451 13 1 0 2.046744 -2.139313 2.479176 14 6 0 -1.219977 0.014590 -0.172016 15 7 0 -2.251583 -0.860308 -0.010868 16 7 0 -1.709811 1.272704 -0.018967 17 6 0 -2.179238 -2.234649 -0.448172 18 6 0 -3.517186 -0.158654 -0.009865 19 6 0 -0.906006 2.462094 0.124253 20 6 0 -3.088995 1.242285 0.416819 21 1 0 -2.732691 -2.862774 0.238837 22 1 0 -1.147913 -2.544853 -0.468439 23 1 0 -2.597037 -2.354190 -1.445269 24 1 0 -3.954015 -0.150798 -1.007010 25 1 0 -4.223496 -0.614655 0.670872 26 1 0 -1.375960 3.278478 -0.411122 27 1 0 0.075250 2.286930 -0.277991 28 1 0 -0.806138 2.744854 1.169343 29 1 0 -3.160065 1.370666 1.495445 30 1 0 -3.669169 2.021529 -0.060509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0114591 0.4335401 0.3652328 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1174.1502714864 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.20D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999801 -0.019760 0.000495 0.002642 Ang= -2.29 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11619349 A.U. after 12 cycles NFock= 12 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 0.000114965 0.000561366 0.000808564 2 1 -0.000180087 -0.000176535 -0.000050184 3 1 0.000000169 -0.000108331 -0.000254372 4 1 -0.000018842 -0.000193811 -0.000160823 5 8 0.001715863 0.000156486 -0.001432876 6 15 -0.003458565 0.001624647 0.000852918 7 7 0.004998440 -0.003915231 0.002431187 8 8 -0.000895059 -0.001425560 -0.000187285 9 8 -0.000390762 -0.000105323 -0.001935503 10 6 0.000199653 -0.000325582 0.000554571 11 1 0.000018418 0.000229145 -0.000079721 12 1 0.000015428 0.000121291 -0.000090387 13 1 0.000057098 0.000012806 0.000015335 14 6 -0.003981315 0.005984652 0.001553086 15 7 0.001728219 -0.002388356 -0.001752704 16 7 0.001567329 0.000492335 -0.000174082 17 6 -0.000891613 0.001209396 -0.000667911 18 6 0.000558536 0.001165814 0.000272174 19 6 0.000079300 -0.001650775 -0.000276879 20 6 -0.000480632 -0.000643760 0.000536958 21 1 0.000250886 -0.000465901 -0.000165498 22 1 0.000203992 -0.000398789 0.000500065 23 1 -0.000103709 -0.000058517 -0.000042542 24 1 0.000052698 -0.000436711 -0.000289825 25 1 0.000096942 -0.000521134 0.000294593 26 1 -0.000232977 0.000136058 -0.000246312 27 1 -0.000162676 0.000587257 -0.000338465 28 1 -0.000198426 0.000024000 0.000243344 29 1 -0.000303808 0.000208014 -0.000163259 30 1 -0.000359465 0.000301051 0.000245835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984652 RMS 0.001309890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958283 RMS 0.000580054 Search for a local minimum. Step number 17 out of a maximum of 152 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 DE= -2.54D-04 DEPred=-2.09D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.7606D+00 1.1440D+00 Trust test= 1.22D+00 RLast= 3.81D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00148 0.00306 0.00569 0.01079 0.01781 Eigenvalues --- 0.01786 0.01797 0.01874 0.02544 0.02864 Eigenvalues --- 0.03214 0.03585 0.04396 0.04713 0.05147 Eigenvalues --- 0.05695 0.06030 0.07409 0.07729 0.07797 Eigenvalues --- 0.07975 0.08332 0.08419 0.08679 0.10274 Eigenvalues --- 0.10360 0.10597 0.10716 0.10733 0.13622 Eigenvalues --- 0.14677 0.15354 0.15906 0.15986 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16021 0.16073 Eigenvalues --- 0.16122 0.16185 0.16248 0.17809 0.18846 Eigenvalues --- 0.21065 0.21912 0.22708 0.23051 0.24051 Eigenvalues --- 0.24936 0.25146 0.26236 0.27917 0.31303 Eigenvalues --- 0.32006 0.32698 0.33637 0.33712 0.33804 Eigenvalues --- 0.33857 0.33895 0.33936 0.34002 0.34142 Eigenvalues --- 0.34305 0.34840 0.35084 0.35173 0.35518 Eigenvalues --- 0.35662 0.37033 0.39751 0.42884 0.43365 Eigenvalues --- 0.44068 0.45941 0.46929 0.47292 0.50537 Eigenvalues --- 0.56631 0.71422 0.89309 0.99549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.58731802D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85121 1.93332 -2.00000 0.12599 0.40342 RFO-DIIS coefs: -0.25679 -0.11135 0.03912 0.14333 -0.12825 Iteration 1 RMS(Cart)= 0.05579064 RMS(Int)= 0.00091590 Iteration 2 RMS(Cart)= 0.00130360 RMS(Int)= 0.00046508 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00046508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04210 0.00016 -0.00008 0.00000 -0.00007 2.04203 R2 2.04128 -0.00003 0.00016 -0.00011 0.00005 2.04133 R3 2.04694 -0.00007 0.00001 -0.00019 -0.00018 2.04676 R4 2.67414 0.00033 -0.00029 0.00040 0.00011 2.67425 R5 3.04374 -0.00195 0.00201 -0.00147 0.00054 3.04428 R6 2.99286 -0.00201 0.00599 0.00056 0.00655 2.99941 R7 2.74605 -0.00162 -0.00061 0.00021 -0.00040 2.74565 R8 3.02131 -0.00089 0.00066 -0.00053 0.00013 3.02144 R9 2.38747 -0.00076 0.00335 0.00071 0.00406 2.39153 R10 2.65486 -0.00001 -0.00014 0.00028 0.00014 2.65500 R11 2.04812 -0.00007 0.00032 -0.00010 0.00022 2.04834 R12 2.04714 0.00001 -0.00027 -0.00011 -0.00038 2.04676 R13 2.04148 0.00005 0.00003 -0.00005 -0.00002 2.04146 R14 2.57421 0.00296 -0.00277 0.00292 0.00002 2.57423 R15 2.56767 -0.00022 -0.00252 -0.00085 -0.00292 2.56476 R16 2.72886 -0.00043 0.00035 -0.00031 0.00004 2.72890 R17 2.73460 -0.00062 0.00079 -0.00078 -0.00048 2.73412 R18 2.72623 -0.00039 0.00154 -0.00197 -0.00043 2.72580 R19 2.73390 -0.00006 -0.00027 0.00006 0.00024 2.73413 R20 2.04652 0.00054 -0.00046 0.00058 0.00012 2.04664 R21 2.03553 0.00029 -0.00038 0.00016 -0.00022 2.03532 R22 2.05542 -0.00001 -0.00016 0.00006 -0.00010 2.05532 R23 2.88333 0.00050 -0.00030 0.00070 0.00018 2.88350 R24 2.05727 0.00001 -0.00037 0.00033 -0.00003 2.05724 R25 2.04424 0.00045 -0.00006 -0.00003 -0.00009 2.04415 R26 2.04751 0.00036 -0.00009 0.00017 0.00008 2.04760 R27 2.03121 0.00020 -0.00093 -0.00034 -0.00127 2.02994 R28 2.05463 0.00021 -0.00113 0.00053 -0.00059 2.05403 R29 2.05708 -0.00017 -0.00049 0.00011 -0.00038 2.05670 R30 2.04550 0.00020 0.00018 -0.00010 0.00008 2.04558 A1 1.92084 0.00024 -0.00083 0.00065 -0.00018 1.92066 A2 1.90822 0.00017 -0.00042 0.00057 0.00015 1.90837 A3 1.86635 -0.00019 0.00106 -0.00086 0.00020 1.86655 A4 1.90693 0.00030 -0.00094 0.00104 0.00011 1.90704 A5 1.92924 -0.00029 0.00096 -0.00097 -0.00000 1.92923 A6 1.93194 -0.00024 0.00018 -0.00046 -0.00027 1.93166 A7 2.07683 0.00026 -0.00129 0.00070 -0.00059 2.07624 A8 1.85135 0.00078 -0.00025 0.00384 0.00360 1.85495 A9 1.96700 -0.00018 0.00039 0.00046 0.00083 1.96783 A10 1.77752 0.00102 -0.00369 0.00190 -0.00179 1.77572 A11 2.05603 -0.00039 0.00093 -0.00190 -0.00097 2.05507 A12 1.85997 -0.00135 0.00267 -0.00353 -0.00084 1.85913 A13 1.92835 0.00028 -0.00060 -0.00035 -0.00096 1.92740 A14 2.77464 -0.00209 -0.02694 -0.02125 -0.04819 2.72645 A15 2.13837 0.00086 -0.00120 0.00134 0.00014 2.13850 A16 1.94157 -0.00031 -0.00094 0.00062 -0.00031 1.94126 A17 1.93575 -0.00017 0.00085 -0.00062 0.00023 1.93598 A18 1.86760 0.00006 0.00017 -0.00020 -0.00003 1.86757 A19 1.90724 0.00016 -0.00018 0.00022 0.00005 1.90729 A20 1.90555 0.00016 -0.00034 0.00001 -0.00033 1.90522 A21 1.90533 0.00011 0.00045 -0.00005 0.00040 1.90573 A22 2.15324 -0.00070 -0.00346 -0.00287 -0.00677 2.14647 A23 2.24480 0.00153 0.00238 0.00532 0.00723 2.25203 A24 1.88426 -0.00081 0.00091 -0.00234 -0.00069 1.88358 A25 2.13826 0.00017 0.00314 0.00015 0.00314 2.14140 A26 1.92943 -0.00003 0.00073 0.00209 0.00255 1.93198 A27 2.10075 -0.00014 0.00023 -0.00030 -0.00017 2.10058 A28 2.18181 0.00115 0.00861 0.00479 0.01008 2.19189 A29 1.93707 0.00060 0.00281 0.00195 0.00310 1.94017 A30 2.11600 -0.00179 0.00911 -0.00500 0.00068 2.11668 A31 1.91165 0.00005 0.00182 0.00083 0.00265 1.91430 A32 1.90471 -0.00001 -0.00098 0.00045 -0.00054 1.90417 A33 1.94225 -0.00008 -0.00179 -0.00081 -0.00261 1.93964 A34 1.91156 -0.00021 0.00196 -0.00077 0.00119 1.91275 A35 1.89810 -0.00005 -0.00003 -0.00067 -0.00069 1.89741 A36 1.89534 0.00030 -0.00089 0.00094 0.00002 1.89536 A37 1.77210 0.00014 0.00152 0.00010 0.00117 1.77327 A38 1.93242 0.00010 -0.00144 0.00061 -0.00053 1.93189 A39 1.94667 -0.00017 0.00210 -0.00176 0.00031 1.94698 A40 1.94134 0.00005 -0.00047 0.00096 0.00058 1.94191 A41 1.97610 -0.00009 -0.00113 0.00042 -0.00057 1.97553 A42 1.89382 -0.00002 -0.00049 -0.00029 -0.00084 1.89298 A43 1.90760 -0.00028 0.00297 -0.00385 -0.00090 1.90671 A44 1.91467 0.00008 0.00394 -0.00213 0.00179 1.91646 A45 1.94015 0.00047 -0.00491 0.00470 -0.00021 1.93994 A46 1.91117 -0.00027 0.00130 -0.00058 0.00069 1.91185 A47 1.89530 -0.00007 -0.00050 0.00071 0.00021 1.89552 A48 1.89467 0.00006 -0.00275 0.00117 -0.00158 1.89309 A49 1.77481 0.00010 0.00146 -0.00033 0.00171 1.77652 A50 1.93717 -0.00009 0.00083 -0.00066 0.00014 1.93731 A51 1.94228 -0.00025 0.00095 -0.00181 -0.00121 1.94107 A52 1.94664 0.00029 0.00011 0.00172 0.00160 1.94824 A53 1.96845 0.00010 -0.00287 0.00147 -0.00147 1.96698 A54 1.89342 -0.00014 -0.00034 -0.00041 -0.00065 1.89277 D1 3.11461 0.00002 -0.00001 0.00011 0.00011 3.11472 D2 1.02383 0.00001 -0.00019 0.00039 0.00020 1.02403 D3 -1.09150 -0.00002 0.00022 0.00003 0.00025 -1.09125 D4 -2.98416 -0.00034 -0.00896 -0.00614 -0.01512 -2.99928 D5 -0.71012 -0.00037 -0.00768 -0.00524 -0.01291 -0.72303 D6 1.35604 0.00048 -0.01040 -0.00432 -0.01471 1.34133 D7 -0.20042 0.00041 0.02142 0.01524 0.03665 -0.16377 D8 -2.42220 0.00027 0.02041 0.01267 0.03308 -2.38913 D9 1.68408 0.00132 0.01826 0.01751 0.03577 1.71985 D10 1.09288 -0.00007 0.01561 -0.00069 0.01491 1.10779 D11 -0.84357 -0.00087 0.01643 -0.00446 0.01196 -0.83160 D12 -3.09673 0.00041 0.01370 0.00074 0.01445 -3.08228 D13 -2.54983 0.00013 -0.00719 -0.00324 -0.01044 -2.56028 D14 0.64262 -0.00031 0.00211 -0.00644 -0.00432 0.63831 D15 -0.99081 0.00006 -0.00678 -0.00107 -0.00784 -0.99866 D16 1.13588 -0.00007 -0.00706 -0.00078 -0.00784 1.12804 D17 -3.07084 0.00001 -0.00594 -0.00131 -0.00725 -3.07809 D18 -0.25262 -0.00061 0.02028 -0.00549 0.01462 -0.23799 D19 -2.89737 -0.00058 0.01310 -0.00934 0.00350 -2.89386 D20 2.84720 -0.00019 0.01256 -0.00266 0.00988 2.85708 D21 0.20245 -0.00015 0.00538 -0.00651 -0.00124 0.20121 D22 -0.24986 0.00012 0.02275 0.01276 0.03529 -0.21457 D23 -3.06381 0.00061 -0.02226 0.00809 -0.01431 -3.07812 D24 2.93638 -0.00026 0.03088 0.01000 0.04088 2.97726 D25 0.12244 0.00023 -0.01413 0.00533 -0.00872 0.11371 D26 2.53927 0.00014 -0.04081 -0.01031 -0.05120 2.48807 D27 0.44674 0.00038 -0.04371 -0.01015 -0.05393 0.39281 D28 -1.64460 0.00006 -0.04078 -0.01111 -0.05199 -1.69659 D29 -1.14599 0.00014 -0.03285 -0.00543 -0.03819 -1.18419 D30 3.04466 0.00038 -0.03575 -0.00527 -0.04092 3.00374 D31 0.95332 0.00006 -0.03282 -0.00623 -0.03898 0.91434 D32 -0.41570 0.00011 0.00482 0.00518 0.01003 -0.40567 D33 1.64703 0.00029 0.00446 0.00660 0.01110 1.65813 D34 -2.52536 0.00021 0.00428 0.00546 0.00987 -2.51549 D35 -3.07270 0.00005 -0.00311 0.00129 -0.00184 -3.07455 D36 -1.00997 0.00023 -0.00347 0.00272 -0.00078 -1.01075 D37 1.10082 0.00015 -0.00365 0.00158 -0.00200 1.09882 D38 2.47754 0.00008 -0.02145 -0.00338 -0.02535 2.45219 D39 0.38188 0.00053 -0.02720 0.00101 -0.02674 0.35514 D40 -1.71379 0.00010 -0.02321 -0.00205 -0.02580 -1.73959 D41 -1.02313 0.00003 0.02583 0.00320 0.02958 -0.99356 D42 -3.11880 0.00048 0.02007 0.00759 0.02819 -3.09060 D43 1.06872 0.00005 0.02407 0.00453 0.02913 1.09785 D44 -0.36811 -0.00017 0.01646 -0.00192 0.01445 -0.35366 D45 1.70433 0.00018 0.01774 -0.00040 0.01731 1.72164 D46 -2.46830 -0.00023 0.01853 -0.00261 0.01576 -2.45254 D47 3.08687 -0.00032 -0.02650 -0.00845 -0.03470 3.05216 D48 -1.12388 0.00003 -0.02522 -0.00693 -0.03184 -1.15572 D49 0.98668 -0.00038 -0.02443 -0.00913 -0.03339 0.95329 D50 0.44924 0.00011 -0.01264 -0.00234 -0.01461 0.43463 D51 -1.61643 0.00003 -0.01442 -0.00216 -0.01645 -1.63288 D52 2.53093 -0.00007 -0.01198 -0.00399 -0.01571 2.51522 D53 -1.60707 -0.00010 -0.01159 -0.00351 -0.01488 -1.62195 D54 2.61045 -0.00019 -0.01337 -0.00333 -0.01672 2.59373 D55 0.47463 -0.00029 -0.01093 -0.00516 -0.01599 0.45864 D56 2.53814 -0.00005 -0.00977 -0.00417 -0.01380 2.52434 D57 0.47247 -0.00013 -0.01154 -0.00399 -0.01564 0.45683 D58 -1.66335 -0.00023 -0.00910 -0.00582 -0.01490 -1.67825 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.190487 0.001800 NO RMS Displacement 0.055731 0.001200 NO Predicted change in Energy=-9.812595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676241 0.406979 0.359792 2 1 0 0.690072 0.275016 0.781386 3 1 0 1.824637 1.440069 0.081239 4 1 0 2.420900 0.124232 1.093715 5 8 0 1.753561 -0.430166 -0.778571 6 15 0 3.103957 -0.429523 -1.656999 7 7 0 2.791778 -1.290175 -2.953568 8 8 0 3.651049 0.903235 -1.845332 9 8 0 4.082175 -1.311466 -0.750535 10 6 0 3.833320 -2.664632 -0.466034 11 1 0 2.867430 -2.794715 0.008365 12 1 0 3.872233 -3.263024 -1.367984 13 1 0 4.608175 -2.992702 0.211464 14 6 0 2.120969 -2.066735 -3.694226 15 7 0 2.696733 -2.970739 -4.535012 16 7 0 0.776164 -2.136514 -3.863493 17 6 0 4.099982 -2.936841 -4.874258 18 6 0 1.727553 -3.477463 -5.482245 19 6 0 -0.209083 -1.487268 -3.033809 20 6 0 0.416304 -3.227527 -4.743002 21 1 0 4.481628 -3.947627 -4.949274 22 1 0 4.635523 -2.404660 -4.106144 23 1 0 4.261797 -2.431392 -5.823613 24 1 0 1.769281 -2.914920 -6.413344 25 1 0 1.898406 -4.522067 -5.705234 26 1 0 -1.007742 -1.106459 -3.659260 27 1 0 0.245197 -0.675237 -2.497024 28 1 0 -0.633861 -2.181387 -2.313241 29 1 0 0.104126 -4.100883 -4.173511 30 1 0 -0.390504 -2.945408 -5.407248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080595 0.000000 3 H 1.080226 1.770535 0.000000 4 H 1.083100 1.765234 1.764104 0.000000 5 O 1.415153 2.015380 2.059637 2.063529 0.000000 6 P 2.608746 3.502705 2.855435 2.887843 1.610965 7 N 3.886272 4.562551 4.195193 4.303324 2.558930 8 O 3.001451 4.007704 2.708440 3.279955 2.552724 9 O 3.158227 4.045994 3.655034 2.867459 2.489963 10 C 3.843146 4.480803 4.602486 3.493638 3.068536 11 H 3.434134 3.842095 4.361894 3.146049 2.729663 12 H 4.612647 5.221462 5.330289 4.431685 3.586260 13 H 4.491778 5.133646 5.235886 3.908685 3.961764 14 C 4.769916 5.249987 5.161358 5.273961 3.363687 15 N 6.034027 6.544135 6.444032 6.429424 4.631947 16 N 5.011549 5.234290 5.426983 5.691224 3.658370 17 C 6.667153 7.343693 6.992245 6.914202 5.344508 18 C 7.015761 7.374994 7.425893 7.529686 5.604573 19 C 4.319622 4.297655 4.733797 5.152688 3.171046 20 C 6.390272 6.546879 6.858802 7.022817 5.032912 21 H 7.417478 8.065177 7.835364 7.572605 6.099971 22 H 6.050393 6.828997 6.341703 6.191800 4.824632 23 H 7.278457 7.981721 7.469621 7.600627 5.979013 24 H 7.544471 7.943836 7.819757 8.125084 6.158321 25 H 7.818529 8.157715 8.308777 8.251473 6.405985 26 H 5.064290 4.950796 5.338399 5.988402 4.047288 27 H 3.373496 3.442219 3.690067 4.273902 2.299631 28 H 4.379648 4.166945 4.989258 5.123943 3.334932 29 H 6.583555 6.636477 7.194804 7.138817 5.265018 30 H 6.983457 7.059601 7.366325 7.719404 5.687540 6 7 8 9 10 6 P 0.000000 7 N 1.587220 0.000000 8 O 1.452936 2.603379 0.000000 9 O 1.598878 2.553220 2.507857 0.000000 10 C 2.635541 3.026841 3.829537 1.404965 0.000000 11 H 2.902329 3.323012 4.210116 2.061931 1.083937 12 H 2.950000 2.752016 4.199344 2.057644 1.083098 13 H 3.510514 4.026825 4.508306 2.007155 1.080293 14 C 2.792314 1.265544 3.818412 3.616915 3.702816 15 N 3.860902 2.309609 4.811732 4.358314 4.235814 16 N 3.633325 2.367900 4.645213 4.615291 4.600852 17 C 4.198745 2.848150 4.911427 4.432522 4.424663 18 C 5.081036 3.508704 6.009782 5.711818 5.500665 19 C 3.740409 3.008396 4.693357 4.864066 4.931599 20 C 4.957390 3.549406 5.993602 5.748886 5.503209 21 H 5.011397 3.728336 5.818520 4.973763 4.708060 22 H 3.499310 2.443339 4.125849 3.572308 3.736512 23 H 4.765369 3.420598 5.226803 5.198328 5.379744 24 H 5.530043 3.956684 6.243885 6.323603 6.300270 25 H 5.881367 4.337615 6.885093 6.294907 5.885846 26 H 4.623133 3.868864 5.388278 5.866001 6.005038 27 H 2.989737 2.659258 3.810000 4.263497 4.577907 28 H 4.179828 3.597121 5.300405 5.043789 4.858128 29 H 5.367560 4.075759 6.560661 5.943272 5.451155 30 H 5.710105 4.345948 6.620684 6.660300 6.506545 11 12 13 14 15 11 H 0.000000 12 H 1.767281 0.000000 13 H 1.763700 1.763332 0.000000 14 C 3.846601 3.147925 4.722077 0.000000 15 N 4.549989 3.390766 5.116945 1.362222 0.000000 16 N 4.449484 4.133065 5.658854 1.357211 2.198967 17 C 5.037796 3.528770 5.111354 2.462936 1.444072 18 C 5.649094 4.644650 6.399319 2.311264 1.446834 19 C 4.519864 4.752412 6.000341 2.490196 3.591387 20 C 5.363846 4.830678 6.494125 2.313710 2.304248 21 H 5.339760 3.696712 5.249868 3.268885 2.076481 22 H 4.495274 2.969330 4.357555 2.570380 2.064771 23 H 6.007348 4.549285 6.071013 3.041448 2.097811 24 H 6.516037 5.477156 7.207874 2.869967 2.095570 25 H 6.047146 4.928785 6.684992 3.181563 2.100801 26 H 5.596307 5.806451 7.076647 3.272948 4.238587 27 H 4.200627 4.596385 5.634015 2.624515 3.928454 28 H 4.245594 4.729517 5.874632 3.083724 4.080711 29 H 5.179770 4.771962 6.382987 2.904329 2.851231 30 H 6.321844 5.881110 7.520568 3.164492 3.208188 16 17 18 19 20 16 N 0.000000 17 C 3.565099 0.000000 18 C 2.307301 2.508055 0.000000 19 C 1.442431 4.904748 3.702198 0.000000 20 C 1.446840 3.697460 1.525883 2.518125 0.000000 21 H 4.264917 1.083037 2.844300 5.632508 4.133758 22 H 3.876265 1.077043 3.391290 5.045961 4.345631 23 H 4.009820 1.087629 2.762823 5.353797 4.073004 24 H 2.844985 2.793105 1.088642 4.168138 2.172168 25 H 3.215945 2.837323 1.081718 4.559389 2.190514 26 H 2.070036 5.560159 4.052995 1.083541 2.775128 27 H 2.069901 5.062159 4.354467 1.074198 3.404097 28 H 2.096060 5.434960 4.159167 1.086948 2.846225 29 H 2.099165 4.220533 2.176453 2.868450 1.088359 30 H 2.097285 4.522015 2.185148 2.791469 1.082475 21 22 23 24 25 21 H 0.000000 22 H 1.765021 0.000000 23 H 1.764018 1.757863 0.000000 24 H 3.250663 3.714685 2.606572 0.000000 25 H 2.752180 3.812127 3.157618 1.760970 0.000000 26 H 6.314235 5.807881 5.848753 4.308987 4.929309 27 H 5.888074 4.985492 5.503030 4.761993 5.274828 28 H 6.019677 5.570527 6.029318 4.808743 4.837021 29 H 4.448351 4.838933 4.774543 3.032507 2.396458 30 H 4.995184 5.219793 4.699093 2.382820 2.795310 26 27 28 29 30 26 H 0.000000 27 H 1.762555 0.000000 28 H 1.762676 1.753570 0.000000 29 H 3.235317 3.816485 2.773029 0.000000 30 H 2.611164 3.745290 3.196221 1.761217 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.317630 1.457404 0.187518 2 1 0 3.374227 2.413447 0.687983 3 1 0 3.669512 1.550470 -0.829539 4 1 0 3.933995 0.739529 0.714639 5 8 0 1.959413 1.060588 0.208575 6 15 0 1.540010 -0.323317 -0.501436 7 7 0 -0.046579 -0.366505 -0.489654 8 8 0 2.212871 -0.529051 -1.772638 9 8 0 2.032162 -1.401704 0.571540 10 6 0 1.493383 -1.478907 1.866794 11 1 0 1.598709 -0.536821 2.392434 12 1 0 0.446644 -1.755305 1.834471 13 1 0 2.046244 -2.242795 2.393912 14 6 0 -1.213005 0.010307 -0.174909 15 7 0 -2.252424 -0.854541 -0.009696 16 7 0 -1.686813 1.270427 -0.002793 17 6 0 -2.201019 -2.228964 -0.449767 18 6 0 -3.511283 -0.141865 0.016671 19 6 0 -0.882204 2.463490 0.096267 20 6 0 -3.064475 1.254686 0.438960 21 1 0 -2.713031 -2.860463 0.265789 22 1 0 -1.171517 -2.535099 -0.529931 23 1 0 -2.674804 -2.347527 -1.421574 24 1 0 -3.966523 -0.128591 -0.972128 25 1 0 -4.209113 -0.593350 0.708992 26 1 0 -1.369803 3.268704 -0.440332 27 1 0 0.088053 2.284450 -0.328525 28 1 0 -0.753975 2.765121 1.132623 29 1 0 -3.129882 1.387845 1.517160 30 1 0 -3.637905 2.038915 -0.038445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0078602 0.4369795 0.3660919 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1174.9556751539 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.22D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009929 0.000150 0.000825 Ang= -1.14 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11630661 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.000097442 0.000591992 0.000814959 2 1 -0.000206599 -0.000196471 -0.000058151 3 1 0.000013946 -0.000089715 -0.000267993 4 1 -0.000000332 -0.000197287 -0.000150792 5 8 0.001922431 0.000047481 -0.001580343 6 15 -0.003635499 0.000937388 0.000606196 7 7 0.004500451 -0.003417248 0.003682407 8 8 -0.000811642 -0.001177364 -0.000300202 9 8 -0.000211443 -0.000248942 -0.002249278 10 6 0.000139510 -0.000205213 0.000669176 11 1 0.000007669 0.000211621 -0.000089717 12 1 0.000016179 0.000123248 -0.000090483 13 1 0.000064483 0.000028695 0.000027866 14 6 -0.003259114 0.006249806 0.001014381 15 7 0.001707789 -0.002683968 -0.001727003 16 7 0.001360615 0.000650934 -0.000425642 17 6 -0.001058460 0.001281769 -0.000743137 18 6 0.000707498 0.001255293 0.000290819 19 6 -0.000126732 -0.001974485 -0.000164163 20 6 -0.000594589 -0.000659501 0.000680294 21 1 0.000282455 -0.000540885 -0.000175398 22 1 0.000226696 -0.000433672 0.000581052 23 1 -0.000099722 -0.000031964 -0.000041114 24 1 0.000053931 -0.000424037 -0.000277532 25 1 0.000117228 -0.000588225 0.000309654 26 1 -0.000229183 0.000175528 -0.000313038 27 1 -0.000099836 0.000713146 -0.000424109 28 1 -0.000214894 0.000064864 0.000255809 29 1 -0.000245605 0.000228000 -0.000141036 30 1 -0.000424676 0.000309213 0.000286519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249806 RMS 0.001314139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055895 RMS 0.000622788 Search for a local minimum. Step number 18 out of a maximum of 152 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 16 17 18 DE= -1.13D-04 DEPred=-9.81D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.7606D+00 5.6442D-01 Trust test= 1.15D+00 RLast= 1.88D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00108 0.00280 0.00571 0.01068 0.01769 Eigenvalues --- 0.01786 0.01790 0.01903 0.02595 0.02872 Eigenvalues --- 0.03216 0.03773 0.04302 0.04658 0.05175 Eigenvalues --- 0.05695 0.06025 0.07411 0.07750 0.07812 Eigenvalues --- 0.08028 0.08406 0.08433 0.08729 0.10274 Eigenvalues --- 0.10362 0.10623 0.10716 0.10734 0.13649 Eigenvalues --- 0.14683 0.15313 0.15921 0.15987 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16021 0.16097 Eigenvalues --- 0.16118 0.16160 0.16248 0.17780 0.18989 Eigenvalues --- 0.21176 0.22036 0.22777 0.23035 0.24207 Eigenvalues --- 0.24983 0.25234 0.26018 0.27923 0.31303 Eigenvalues --- 0.31991 0.32711 0.33638 0.33712 0.33811 Eigenvalues --- 0.33854 0.33895 0.33934 0.34002 0.34145 Eigenvalues --- 0.34346 0.34847 0.35082 0.35173 0.35541 Eigenvalues --- 0.35669 0.37028 0.39833 0.43028 0.43384 Eigenvalues --- 0.44156 0.45624 0.46878 0.47306 0.51114 Eigenvalues --- 0.55733 0.72380 0.87870 1.02959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.75452120D-04. 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=T Rises=F RFO-DIIS coefs: 0.61616 1.08645 0.64036 -1.74724 0.16819 RFO-DIIS coefs: 0.23608 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08381280 RMS(Int)= 0.00193610 Iteration 2 RMS(Cart)= 0.00308148 RMS(Int)= 0.00081265 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00081265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04203 0.00019 0.00003 -0.00006 -0.00003 2.04199 R2 2.04133 -0.00001 0.00032 -0.00024 0.00008 2.04141 R3 2.04676 -0.00005 -0.00006 -0.00027 -0.00032 2.04644 R4 2.67425 0.00034 -0.00055 0.00088 0.00033 2.67458 R5 3.04428 -0.00221 0.00175 -0.00221 -0.00046 3.04383 R6 2.99941 -0.00279 0.00801 0.00144 0.00945 3.00886 R7 2.74565 -0.00135 -0.00030 -0.00059 -0.00088 2.74477 R8 3.02144 -0.00092 0.00088 -0.00106 -0.00017 3.02127 R9 2.39153 -0.00061 0.00452 0.00120 0.00571 2.39725 R10 2.65500 -0.00009 0.00077 -0.00043 0.00034 2.65534 R11 2.04834 -0.00007 0.00021 0.00007 0.00028 2.04862 R12 2.04676 0.00001 -0.00061 -0.00000 -0.00061 2.04615 R13 2.04146 0.00006 -0.00008 0.00004 -0.00004 2.04142 R14 2.57423 0.00306 -0.00017 0.00185 0.00149 2.57571 R15 2.56476 0.00016 -0.00435 -0.00088 -0.00450 2.56025 R16 2.72890 -0.00054 0.00049 -0.00050 -0.00002 2.72888 R17 2.73412 -0.00073 0.00045 -0.00089 -0.00112 2.73300 R18 2.72580 -0.00037 0.00052 -0.00134 -0.00082 2.72498 R19 2.73413 -0.00017 -0.00064 0.00050 0.00060 2.73474 R20 2.04664 0.00062 0.00015 0.00036 0.00051 2.04715 R21 2.03532 0.00031 -0.00033 0.00023 -0.00010 2.03521 R22 2.05532 0.00001 -0.00012 -0.00008 -0.00020 2.05512 R23 2.88350 0.00060 0.00116 -0.00021 0.00042 2.88392 R24 2.05724 0.00002 -0.00014 0.00009 -0.00006 2.05718 R25 2.04415 0.00052 -0.00007 0.00025 0.00018 2.04433 R26 2.04760 0.00041 0.00019 0.00015 0.00033 2.04793 R27 2.02994 0.00028 -0.00074 -0.00093 -0.00167 2.02827 R28 2.05403 0.00021 -0.00165 0.00072 -0.00094 2.05310 R29 2.05670 -0.00019 -0.00081 0.00007 -0.00074 2.05596 R30 2.04558 0.00022 0.00028 -0.00003 0.00025 2.04583 A1 1.92066 0.00026 -0.00089 0.00087 -0.00003 1.92063 A2 1.90837 0.00018 -0.00009 0.00050 0.00041 1.90878 A3 1.86655 -0.00022 0.00069 -0.00058 0.00010 1.86666 A4 1.90704 0.00030 -0.00016 0.00070 0.00054 1.90758 A5 1.92923 -0.00029 0.00048 -0.00082 -0.00034 1.92889 A6 1.93166 -0.00024 -0.00003 -0.00067 -0.00070 1.93097 A7 2.07624 0.00027 -0.00118 0.00066 -0.00052 2.07572 A8 1.85495 0.00071 0.00397 0.00251 0.00648 1.86143 A9 1.96783 -0.00009 0.00070 0.00050 0.00119 1.96902 A10 1.77572 0.00112 -0.00329 0.00138 -0.00190 1.77382 A11 2.05507 -0.00045 -0.00227 -0.00007 -0.00237 2.05270 A12 1.85913 -0.00142 0.00130 -0.00368 -0.00237 1.85676 A13 1.92740 0.00030 -0.00047 -0.00058 -0.00106 1.92634 A14 2.72645 -0.00126 -0.06357 -0.01189 -0.07546 2.65099 A15 2.13850 0.00093 -0.00019 0.00140 0.00121 2.13971 A16 1.94126 -0.00028 0.00030 -0.00105 -0.00076 1.94050 A17 1.93598 -0.00018 0.00044 -0.00035 0.00009 1.93607 A18 1.86757 0.00004 -0.00094 0.00082 -0.00011 1.86746 A19 1.90729 0.00015 0.00026 0.00002 0.00028 1.90756 A20 1.90522 0.00016 -0.00046 0.00021 -0.00026 1.90496 A21 1.90573 0.00012 0.00037 0.00040 0.00077 1.90650 A22 2.14647 -0.00063 -0.00756 -0.00323 -0.01144 2.13503 A23 2.25203 0.00158 0.00773 0.00517 0.01227 2.26430 A24 1.88358 -0.00092 -0.00046 -0.00185 -0.00113 1.88244 A25 2.14140 0.00015 0.00563 -0.00110 0.00445 2.14584 A26 1.93198 0.00001 0.00268 0.00202 0.00432 1.93629 A27 2.10058 -0.00015 0.00018 -0.00034 -0.00039 2.10018 A28 2.19189 0.00139 0.01611 0.00402 0.01468 2.20656 A29 1.94017 0.00059 0.00707 0.00044 0.00454 1.94471 A30 2.11668 -0.00203 0.01029 -0.00629 -0.00216 2.11452 A31 1.91430 0.00006 0.00389 -0.00009 0.00380 1.91810 A32 1.90417 -0.00001 -0.00105 0.00044 -0.00062 1.90355 A33 1.93964 -0.00007 -0.00403 0.00009 -0.00395 1.93569 A34 1.91275 -0.00023 0.00228 -0.00099 0.00127 1.91402 A35 1.89741 -0.00006 -0.00088 -0.00034 -0.00120 1.89620 A36 1.89536 0.00032 -0.00013 0.00088 0.00072 1.89608 A37 1.77327 0.00018 0.00337 -0.00052 0.00193 1.77520 A38 1.93189 0.00011 -0.00197 0.00162 0.00028 1.93217 A39 1.94698 -0.00023 0.00017 -0.00043 -0.00033 1.94665 A40 1.94191 0.00006 0.00013 0.00121 0.00150 1.94342 A41 1.97553 -0.00011 -0.00047 -0.00134 -0.00148 1.97405 A42 1.89298 -0.00001 -0.00108 -0.00043 -0.00165 1.89133 A43 1.90671 -0.00035 0.00221 -0.00421 -0.00202 1.90469 A44 1.91646 0.00001 0.00562 -0.00215 0.00347 1.91993 A45 1.93994 0.00057 -0.00500 0.00527 0.00028 1.94021 A46 1.91185 -0.00029 0.00046 -0.00035 0.00009 1.91195 A47 1.89552 -0.00005 -0.00066 0.00088 0.00022 1.89573 A48 1.89309 0.00010 -0.00267 0.00059 -0.00206 1.89103 A49 1.77652 0.00011 0.00303 -0.00065 0.00321 1.77973 A50 1.93731 -0.00009 -0.00035 0.00060 0.00034 1.93765 A51 1.94107 -0.00029 -0.00040 -0.00190 -0.00294 1.93813 A52 1.94824 0.00028 0.00222 0.00124 0.00280 1.95104 A53 1.96698 0.00014 -0.00302 0.00093 -0.00188 1.96510 A54 1.89277 -0.00014 -0.00123 -0.00023 -0.00133 1.89144 D1 3.11472 0.00002 0.00073 -0.00028 0.00045 3.11517 D2 1.02403 0.00000 0.00112 -0.00052 0.00061 1.02464 D3 -1.09125 -0.00003 0.00102 -0.00040 0.00062 -1.09063 D4 -2.99928 -0.00031 -0.02294 -0.00213 -0.02509 -3.02437 D5 -0.72303 -0.00040 -0.02228 0.00015 -0.02211 -0.74514 D6 1.34133 0.00057 -0.02444 0.00051 -0.02392 1.31741 D7 -0.16377 0.00062 0.04162 0.01433 0.05595 -0.10782 D8 -2.38913 0.00047 0.03889 0.01148 0.05038 -2.33874 D9 1.71985 0.00159 0.04007 0.01542 0.05548 1.77534 D10 1.10779 -0.00024 0.03296 -0.00868 0.02428 1.13207 D11 -0.83160 -0.00098 0.02948 -0.01075 0.01873 -0.81287 D12 -3.08228 0.00041 0.03175 -0.00761 0.02414 -3.05814 D13 -2.56028 0.00048 -0.02153 0.00189 -0.01978 -2.58005 D14 0.63831 -0.00010 -0.01220 -0.00040 -0.01245 0.62586 D15 -0.99866 0.00008 -0.01462 0.00185 -0.01277 -1.01143 D16 1.12804 -0.00005 -0.01378 0.00090 -0.01288 1.11516 D17 -3.07809 0.00002 -0.01365 0.00169 -0.01196 -3.09005 D18 -0.23799 -0.00071 0.02864 -0.01043 0.01833 -0.21966 D19 -2.89386 -0.00069 0.01252 -0.01161 0.00081 -2.89306 D20 2.85708 -0.00017 0.02112 -0.00834 0.01290 2.86998 D21 0.20121 -0.00014 0.00500 -0.00952 -0.00463 0.19658 D22 -0.21457 0.00025 0.05406 0.00478 0.05958 -0.15499 D23 -3.07812 0.00076 -0.03190 0.01309 -0.01934 -3.09745 D24 2.97726 -0.00025 0.06237 0.00284 0.06643 3.04370 D25 0.11371 0.00026 -0.02358 0.01115 -0.01248 0.10123 D26 2.48807 0.00017 -0.07208 0.00191 -0.07017 2.41790 D27 0.39281 0.00043 -0.07656 0.00291 -0.07366 0.31914 D28 -1.69659 0.00009 -0.07317 0.00148 -0.07172 -1.76831 D29 -1.18419 0.00019 -0.05347 0.00378 -0.04966 -1.23385 D30 3.00374 0.00045 -0.05795 0.00478 -0.05315 2.95059 D31 0.91434 0.00011 -0.05456 0.00336 -0.05120 0.86313 D32 -0.40567 0.00007 0.01433 0.00432 0.01870 -0.38697 D33 1.65813 0.00029 0.01546 0.00614 0.02160 1.67973 D34 -2.51549 0.00021 0.01284 0.00640 0.01947 -2.49601 D35 -3.07455 0.00000 -0.00328 0.00344 0.00020 -3.07435 D36 -1.01075 0.00022 -0.00215 0.00526 0.00310 -1.00765 D37 1.09882 0.00014 -0.00476 0.00552 0.00097 1.09979 D38 2.45219 0.00008 -0.02818 0.00383 -0.02498 2.42721 D39 0.35514 0.00064 -0.03349 0.00818 -0.02597 0.32918 D40 -1.73959 0.00014 -0.03070 0.00548 -0.02584 -1.76543 D41 -0.99356 -0.00002 0.06571 -0.00406 0.06230 -0.93126 D42 -3.09060 0.00054 0.06040 0.00029 0.06131 -3.02929 D43 1.09785 0.00004 0.06319 -0.00240 0.06144 1.15929 D44 -0.35366 -0.00020 0.03140 -0.00809 0.02326 -0.33041 D45 1.72164 0.00014 0.03547 -0.00674 0.02845 1.75009 D46 -2.45254 -0.00030 0.03339 -0.00791 0.02501 -2.42753 D47 3.05216 -0.00032 -0.05317 -0.00202 -0.05390 2.99826 D48 -1.15572 0.00002 -0.04910 -0.00067 -0.04871 -1.20443 D49 0.95329 -0.00041 -0.05118 -0.00184 -0.05215 0.90114 D50 0.43463 0.00017 -0.02720 0.00175 -0.02475 0.40988 D51 -1.63288 0.00009 -0.02945 0.00086 -0.02824 -1.66112 D52 2.51522 -0.00004 -0.02729 -0.00045 -0.02721 2.48801 D53 -1.62195 -0.00008 -0.02682 -0.00036 -0.02679 -1.64874 D54 2.59373 -0.00017 -0.02907 -0.00126 -0.03028 2.56345 D55 0.45864 -0.00029 -0.02691 -0.00257 -0.02925 0.42939 D56 2.52434 -0.00004 -0.02516 0.00027 -0.02467 2.49967 D57 0.45683 -0.00013 -0.02741 -0.00062 -0.02816 0.42867 D58 -1.67825 -0.00025 -0.02525 -0.00193 -0.02713 -1.70539 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.300988 0.001800 NO RMS Displacement 0.083627 0.001200 NO Predicted change in Energy=-1.437785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608526 0.308910 0.367447 2 1 0 0.622750 0.130849 0.772646 3 1 0 1.725147 1.354759 0.123359 4 1 0 2.354298 0.027166 1.100373 5 8 0 1.726578 -0.488197 -0.796100 6 15 0 3.086233 -0.414354 -1.656515 7 7 0 2.839922 -1.274336 -2.973685 8 8 0 3.575859 0.943210 -1.820694 9 8 0 4.090464 -1.261850 -0.745808 10 6 0 3.916320 -2.634770 -0.502500 11 1 0 2.952690 -2.832739 -0.047017 12 1 0 4.002333 -3.204049 -1.419522 13 1 0 4.698780 -2.936556 0.178436 14 6 0 2.137687 -2.055550 -3.684906 15 7 0 2.693345 -2.981251 -4.516839 16 7 0 0.792791 -2.113536 -3.838036 17 6 0 4.094982 -2.984066 -4.864290 18 6 0 1.710545 -3.501003 -5.441809 19 6 0 -0.188522 -1.388026 -3.069914 20 6 0 0.406273 -3.204218 -4.707109 21 1 0 4.473896 -3.998933 -4.859964 22 1 0 4.636650 -2.391887 -4.146081 23 1 0 4.250533 -2.559083 -5.853176 24 1 0 1.759155 -2.972445 -6.392250 25 1 0 1.861191 -4.555587 -5.630174 26 1 0 -0.967652 -1.032740 -3.734120 27 1 0 0.273574 -0.552726 -2.579254 28 1 0 -0.640910 -2.022112 -2.312512 29 1 0 0.064049 -4.060618 -4.129931 30 1 0 -0.389487 -2.904262 -5.377056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080577 0.000000 3 H 1.080268 1.770539 0.000000 4 H 1.082929 1.765337 1.764338 0.000000 5 O 1.415329 2.015593 2.059586 2.063066 0.000000 6 P 2.608285 3.502402 2.854868 2.886365 1.610723 7 N 3.896942 4.574427 4.212665 4.304380 2.568935 8 O 3.010099 4.013252 2.715484 3.296056 2.553147 9 O 3.141120 4.033653 3.632743 2.843276 2.487775 10 C 3.840309 4.485783 4.594484 3.477789 3.080414 11 H 3.442166 3.857891 4.367039 3.139049 2.749791 12 H 4.611339 5.229601 5.324358 4.416632 3.597717 13 H 4.485358 5.135764 5.221198 3.889757 3.972174 14 C 4.721466 5.190871 5.128673 5.223363 3.312221 15 N 5.988175 6.476973 6.424160 6.381113 4.581905 16 N 4.921357 5.130747 5.347056 5.604355 3.573102 17 C 6.663124 7.316703 7.022690 6.904687 5.328121 18 C 6.947899 7.279636 7.385780 7.460733 5.537136 19 C 4.233724 4.210748 4.624066 5.085272 3.106047 20 C 6.287972 6.418508 6.771789 6.925568 4.941252 21 H 7.354841 7.975758 7.813524 7.498519 6.032248 22 H 6.069248 6.831505 6.382972 6.211781 4.828554 23 H 7.341780 8.018607 7.577250 7.657430 6.019380 24 H 7.515549 7.890347 7.821702 8.092667 6.122863 25 H 7.726488 8.030723 8.249475 8.157514 6.319023 26 H 5.025889 4.918765 5.275553 5.960795 4.023352 27 H 3.347769 3.438666 3.612434 4.266771 2.301091 28 H 4.204260 3.968661 4.789045 4.981826 3.202718 29 H 6.457909 6.474241 7.083504 7.022200 5.161456 30 H 6.878651 6.932197 7.270867 7.620939 5.594664 6 7 8 9 10 6 P 0.000000 7 N 1.592223 0.000000 8 O 1.452470 2.605475 0.000000 9 O 1.598786 2.554887 2.506490 0.000000 10 C 2.636483 3.019299 3.828250 1.405146 0.000000 11 H 2.908075 3.317638 4.218064 2.061681 1.084084 12 H 2.945811 2.736862 4.188386 2.057618 1.082777 13 H 3.511247 4.019228 4.506668 2.007215 1.080274 14 C 2.776263 1.268568 3.812635 3.616849 3.691442 15 N 3.863260 2.305726 4.842461 4.373666 4.210776 16 N 3.592510 2.375312 4.599873 4.600205 4.599339 17 C 4.232117 2.841257 4.995645 4.464072 4.379400 18 C 5.074285 3.510723 6.028508 5.721035 5.478373 19 C 3.697262 3.032104 4.600627 4.871047 4.999571 20 C 4.926627 3.556944 5.964799 5.747866 5.506672 21 H 5.003689 3.694774 5.870981 4.956301 4.599927 22 H 3.537282 2.419022 4.201854 3.624521 3.722035 23 H 4.854629 3.454254 5.383508 5.271968 5.361638 24 H 5.543658 3.967143 6.287439 6.343772 6.281444 25 H 5.868603 4.333758 6.905722 6.298840 5.848601 26 H 4.597045 3.890276 5.311221 5.879373 6.071494 27 H 2.963383 2.694891 3.703825 4.293370 4.681603 28 H 4.111789 3.621120 5.178432 5.041672 4.941643 29 H 5.342904 4.099481 6.534806 5.957970 5.480081 30 H 5.667689 4.343033 6.570747 6.649507 6.509524 11 12 13 14 15 11 H 0.000000 12 H 1.767311 0.000000 13 H 1.763643 1.763537 0.000000 14 C 3.808214 3.150861 4.718134 0.000000 15 N 4.479801 3.369935 5.105818 1.363008 0.000000 16 N 4.422017 4.164083 5.662699 1.354827 2.196772 17 C 4.953166 3.453029 5.078968 2.466596 1.444063 18 C 5.576135 4.638886 6.390251 2.314842 1.446239 19 C 4.592636 4.856438 6.069220 2.497008 3.596820 20 C 5.323410 4.872359 6.508903 2.315627 2.305778 21 H 5.180592 3.562423 5.154095 3.258124 2.079369 22 H 4.453357 2.914805 4.359125 2.563323 2.064279 23 H 5.955734 4.487190 6.060013 3.069049 2.094960 24 H 6.458020 5.460175 7.198375 2.883347 2.095222 25 H 5.944007 4.913322 6.664317 3.179733 2.100126 26 H 5.674839 5.896837 7.144302 3.269814 4.220455 27 H 4.334552 4.719971 5.733231 2.637397 3.937926 28 H 4.324759 4.873819 5.962660 3.099223 4.110506 29 H 5.149963 4.856965 6.426996 2.918616 2.868436 30 H 6.291628 5.919462 7.533592 3.157577 3.201524 16 17 18 19 20 16 N 0.000000 17 C 3.565878 0.000000 18 C 2.310720 2.507248 0.000000 19 C 1.441996 4.910757 3.700948 0.000000 20 C 1.447160 3.698614 1.526103 2.516494 0.000000 21 H 4.260234 1.083305 2.867505 5.635535 4.147348 22 H 3.866216 1.076989 3.386907 5.044617 4.344045 23 H 4.026820 1.087521 2.740068 5.368718 4.063004 24 H 2.862795 2.791215 1.088612 4.164343 2.173410 25 H 3.211985 2.836562 1.081814 4.559572 2.189756 26 H 2.068351 5.542131 4.022594 1.083716 2.747670 27 H 2.071291 5.073063 4.353326 1.073315 3.402321 28 H 2.095491 5.464943 4.184372 1.086452 2.868460 29 H 2.099380 4.236351 2.178335 2.886205 1.087968 30 H 2.095618 4.514395 2.184131 2.768080 1.082606 21 22 23 24 25 21 H 0.000000 22 H 1.765989 0.000000 23 H 1.763386 1.758186 0.000000 24 H 3.281980 3.696255 2.582330 0.000000 25 H 2.780165 3.819333 3.121653 1.759975 0.000000 26 H 6.298910 5.781452 5.835201 4.273592 4.899777 27 H 5.892426 4.987373 5.528131 4.754044 5.277455 28 H 6.046369 5.599228 6.062249 4.827806 4.866815 29 H 4.470292 4.867608 4.769783 3.029125 2.392790 30 H 5.011805 5.199989 4.677139 2.377379 2.802944 26 27 28 29 30 26 H 0.000000 27 H 1.762036 0.000000 28 H 1.762550 1.751150 0.000000 29 H 3.223215 3.841069 2.820548 0.000000 30 H 2.556581 3.714441 3.198880 1.760164 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.259657 1.471317 0.314417 2 1 0 3.283050 2.402227 0.862603 3 1 0 3.640063 1.620821 -0.685543 4 1 0 3.872536 0.738653 0.824631 5 8 0 1.909012 1.050315 0.273560 6 15 0 1.538561 -0.304044 -0.515685 7 7 0 -0.050435 -0.404548 -0.528542 8 8 0 2.230866 -0.422385 -1.787053 9 8 0 2.052959 -1.422546 0.504348 10 6 0 1.485841 -1.604792 1.776982 11 1 0 1.544673 -0.696451 2.365788 12 1 0 0.451117 -1.914011 1.698650 13 1 0 2.053457 -2.382236 2.267274 14 6 0 -1.200208 0.002420 -0.179738 15 7 0 -2.252394 -0.846538 -0.006632 16 7 0 -1.648490 1.265444 0.018679 17 6 0 -2.234163 -2.220582 -0.450464 18 6 0 -3.499447 -0.117177 0.060450 19 6 0 -0.847260 2.464045 0.045824 20 6 0 -3.023263 1.273522 0.470568 21 1 0 -2.686942 -2.856666 0.300494 22 1 0 -1.213857 -2.523667 -0.614847 23 1 0 -2.784989 -2.335131 -1.381148 24 1 0 -3.987030 -0.098155 -0.912676 25 1 0 -4.180738 -0.560309 0.774452 26 1 0 -1.372053 3.254013 -0.478565 27 1 0 0.098373 2.284391 -0.429054 28 1 0 -0.661514 2.788725 1.065852 29 1 0 -3.079230 1.418238 1.547415 30 1 0 -3.585736 2.064123 -0.009654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0020570 0.4427228 0.3679143 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1176.4576676235 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.25D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999911 -0.013298 -0.000002 0.001120 Ang= -1.53 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11647102 A.U. after 12 cycles NFock= 12 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 0.000044908 0.000568185 0.000709773 2 1 -0.000201906 -0.000195119 -0.000077580 3 1 0.000032242 -0.000054086 -0.000241395 4 1 0.000019719 -0.000161449 -0.000109678 5 8 0.001991925 -0.000421057 -0.001764825 6 15 -0.003130855 0.000421342 0.000564107 7 7 0.002877042 -0.002867924 0.005475736 8 8 -0.000597104 -0.000372732 -0.000307701 9 8 0.000214733 -0.000457816 -0.002558289 10 6 0.000006650 0.000058670 0.000774913 11 1 -0.000019920 0.000142027 -0.000090211 12 1 0.000017179 0.000117119 -0.000065176 13 1 0.000059098 0.000045467 0.000058068 14 6 -0.001465593 0.005571792 -0.000822943 15 7 0.001254049 -0.002654397 -0.001395587 16 7 0.000751061 0.000788178 -0.000786109 17 6 -0.001204301 0.001247910 -0.000714576 18 6 0.000911850 0.001102361 0.000256402 19 6 -0.000620212 -0.002206148 0.000283104 20 6 -0.000777211 -0.000587746 0.000768959 21 1 0.000285721 -0.000549765 -0.000157925 22 1 0.000257194 -0.000466702 0.000613809 23 1 -0.000069290 0.000030934 -0.000018263 24 1 0.000059073 -0.000330445 -0.000208191 25 1 0.000103033 -0.000600178 0.000292681 26 1 -0.000085578 0.000204870 -0.000397836 27 1 0.000049388 0.000948643 -0.000575840 28 1 -0.000206833 0.000200935 0.000259104 29 1 -0.000100750 0.000223854 -0.000082091 30 1 -0.000455315 0.000253277 0.000317561 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571792 RMS 0.001227330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980074 RMS 0.000621573 Search for a local minimum. Step number 19 out of a maximum of 152 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 17 18 19 DE= -1.64D-04 DEPred=-1.44D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.7606D+00 8.6592D-01 Trust test= 1.14D+00 RLast= 2.89D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00075 0.00277 0.00571 0.01058 0.01736 Eigenvalues --- 0.01786 0.01788 0.01916 0.02602 0.02873 Eigenvalues --- 0.03210 0.03941 0.04333 0.04666 0.05399 Eigenvalues --- 0.05707 0.06014 0.07403 0.07784 0.07826 Eigenvalues --- 0.08169 0.08437 0.08498 0.08844 0.10280 Eigenvalues --- 0.10368 0.10654 0.10719 0.10737 0.14117 Eigenvalues --- 0.14859 0.15335 0.15940 0.15991 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16021 0.16106 Eigenvalues --- 0.16119 0.16235 0.16254 0.17779 0.19213 Eigenvalues --- 0.21353 0.22070 0.22829 0.23150 0.24369 Eigenvalues --- 0.25006 0.25365 0.26079 0.27955 0.31304 Eigenvalues --- 0.32030 0.32798 0.33638 0.33720 0.33820 Eigenvalues --- 0.33879 0.33921 0.33935 0.34002 0.34145 Eigenvalues --- 0.34752 0.34849 0.35092 0.35173 0.35586 Eigenvalues --- 0.35691 0.37166 0.39891 0.43084 0.43407 Eigenvalues --- 0.44298 0.45492 0.46834 0.47321 0.51217 Eigenvalues --- 0.54825 0.72955 0.85667 1.03190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.23743966D-04. 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 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.95314 -2.00000 0.00000 0.04686 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.21869912 RMS(Int)= 0.01000246 Iteration 2 RMS(Cart)= 0.01761512 RMS(Int)= 0.00116526 Iteration 3 RMS(Cart)= 0.00010139 RMS(Int)= 0.00116374 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04199 0.00019 -0.00006 -0.00016 -0.00022 2.04177 R2 2.04141 0.00001 0.00014 -0.00007 0.00007 2.04148 R3 2.04644 -0.00002 -0.00062 -0.00013 -0.00075 2.04569 R4 2.67458 0.00033 0.00066 0.00037 0.00102 2.67561 R5 3.04383 -0.00237 -0.00107 -0.00150 -0.00256 3.04126 R6 3.00886 -0.00298 0.01765 0.00342 0.02107 3.02993 R7 2.74477 -0.00051 -0.00169 0.00008 -0.00161 2.74316 R8 3.02127 -0.00085 -0.00039 -0.00086 -0.00125 3.02002 R9 2.39725 0.00010 0.01065 0.00218 0.01283 2.41008 R10 2.65534 -0.00025 0.00063 -0.00038 0.00025 2.65559 R11 2.04862 -0.00005 0.00052 0.00015 0.00066 2.04929 R12 2.04615 -0.00001 -0.00114 -0.00031 -0.00145 2.04470 R13 2.04142 0.00007 -0.00006 -0.00002 -0.00008 2.04134 R14 2.57571 0.00257 0.00297 0.00008 0.00279 2.57850 R15 2.56025 0.00082 -0.00843 -0.00154 -0.00891 2.55134 R16 2.72888 -0.00064 -0.00003 0.00012 0.00009 2.72897 R17 2.73300 -0.00075 -0.00215 0.00009 -0.00303 2.72997 R18 2.72498 -0.00007 -0.00154 0.00087 -0.00067 2.72431 R19 2.73474 -0.00025 0.00120 -0.00002 0.00224 2.73698 R20 2.04715 0.00061 0.00098 -0.00005 0.00093 2.04808 R21 2.03521 0.00028 -0.00015 -0.00009 -0.00024 2.03498 R22 2.05512 0.00002 -0.00040 -0.00028 -0.00068 2.05444 R23 2.88392 0.00078 0.00078 0.00237 0.00237 2.88629 R24 2.05718 0.00002 -0.00011 -0.00013 -0.00024 2.05694 R25 2.04433 0.00055 0.00038 0.00006 0.00044 2.04477 R26 2.04793 0.00037 0.00063 -0.00019 0.00044 2.04837 R27 2.02827 0.00050 -0.00310 0.00091 -0.00220 2.02608 R28 2.05310 0.00015 -0.00175 -0.00100 -0.00275 2.05035 R29 2.05596 -0.00019 -0.00140 -0.00043 -0.00182 2.05414 R30 2.04583 0.00021 0.00047 -0.00002 0.00045 2.04628 A1 1.92063 0.00024 -0.00000 -0.00007 -0.00007 1.92056 A2 1.90878 0.00017 0.00080 0.00006 0.00086 1.90964 A3 1.86666 -0.00024 0.00017 -0.00031 -0.00014 1.86651 A4 1.90758 0.00026 0.00107 0.00007 0.00114 1.90872 A5 1.92889 -0.00026 -0.00069 -0.00006 -0.00075 1.92814 A6 1.93097 -0.00017 -0.00135 0.00030 -0.00105 1.92992 A7 2.07572 0.00026 -0.00091 0.00022 -0.00069 2.07503 A8 1.86143 -0.00001 0.01220 -0.00727 0.00492 1.86634 A9 1.96902 0.00019 0.00223 0.00240 0.00460 1.97363 A10 1.77382 0.00125 -0.00342 0.00163 -0.00178 1.77204 A11 2.05270 -0.00017 -0.00447 0.00512 0.00060 2.05330 A12 1.85676 -0.00134 -0.00464 -0.00155 -0.00619 1.85057 A13 1.92634 0.00021 -0.00194 -0.00106 -0.00301 1.92332 A14 2.65099 0.00019 -0.14084 -0.01562 -0.15646 2.49452 A15 2.13971 0.00095 0.00243 0.00229 0.00471 2.14443 A16 1.94050 -0.00018 -0.00151 0.00015 -0.00135 1.93915 A17 1.93607 -0.00017 0.00015 -0.00005 0.00009 1.93616 A18 1.86746 -0.00000 -0.00017 -0.00048 -0.00066 1.86680 A19 1.90756 0.00010 0.00054 -0.00005 0.00049 1.90805 A20 1.90496 0.00013 -0.00045 -0.00003 -0.00048 1.90448 A21 1.90650 0.00012 0.00147 0.00047 0.00194 1.90844 A22 2.13503 -0.00002 -0.02154 0.00387 -0.01861 2.11643 A23 2.26430 0.00094 0.02312 -0.00382 0.01844 2.28274 A24 1.88244 -0.00089 -0.00213 0.00029 -0.00011 1.88233 A25 2.14584 0.00002 0.00817 0.00046 0.00849 2.15433 A26 1.93629 0.00009 0.00814 0.00122 0.00874 1.94503 A27 2.10018 -0.00008 -0.00071 0.00130 0.00019 2.10038 A28 2.20656 0.00140 0.02734 0.00047 0.01959 2.22615 A29 1.94471 0.00045 0.00842 0.00140 0.00599 1.95071 A30 2.11452 -0.00188 -0.00448 0.00453 -0.00826 2.10627 A31 1.91810 0.00006 0.00704 0.00086 0.00790 1.92601 A32 1.90355 0.00003 -0.00110 0.00077 -0.00035 1.90320 A33 1.93569 -0.00004 -0.00734 -0.00043 -0.00778 1.92792 A34 1.91402 -0.00028 0.00226 -0.00127 0.00097 1.91500 A35 1.89620 -0.00006 -0.00226 -0.00059 -0.00283 1.89338 A36 1.89608 0.00029 0.00142 0.00064 0.00205 1.89813 A37 1.77520 0.00023 0.00361 0.00073 0.00310 1.77830 A38 1.93217 0.00010 0.00070 -0.00048 0.00103 1.93320 A39 1.94665 -0.00027 -0.00069 0.00003 -0.00072 1.94593 A40 1.94342 0.00006 0.00286 0.00171 0.00481 1.94822 A41 1.97405 -0.00014 -0.00286 -0.00194 -0.00440 1.96965 A42 1.89133 0.00003 -0.00314 -0.00001 -0.00333 1.88801 A43 1.90469 -0.00053 -0.00394 -0.00426 -0.00819 1.89650 A44 1.91993 -0.00014 0.00657 -0.00053 0.00603 1.92596 A45 1.94021 0.00081 0.00070 0.00513 0.00582 1.94603 A46 1.91195 -0.00031 0.00004 -0.00274 -0.00269 1.90926 A47 1.89573 0.00001 0.00041 0.00219 0.00261 1.89834 A48 1.89103 0.00016 -0.00383 0.00019 -0.00367 1.88735 A49 1.77973 0.00006 0.00606 -0.00031 0.00708 1.78681 A50 1.93765 -0.00006 0.00068 -0.00030 0.00036 1.93801 A51 1.93813 -0.00028 -0.00565 -0.00015 -0.00670 1.93143 A52 1.95104 0.00023 0.00525 0.00343 0.00755 1.95860 A53 1.96510 0.00020 -0.00346 -0.00225 -0.00529 1.95981 A54 1.89144 -0.00013 -0.00252 -0.00040 -0.00271 1.88874 D1 3.11517 -0.00000 0.00087 -0.00077 0.00010 3.11526 D2 1.02464 -0.00000 0.00116 -0.00046 0.00069 1.02533 D3 -1.09063 -0.00004 0.00117 -0.00071 0.00046 -1.09017 D4 -3.02437 -0.00028 -0.04715 -0.00767 -0.05485 -3.07922 D5 -0.74514 -0.00037 -0.04154 -0.00498 -0.04650 -0.79164 D6 1.31741 0.00070 -0.04482 -0.00417 -0.04899 1.26842 D7 -0.10782 0.00113 0.10455 0.03349 0.13806 0.03024 D8 -2.33874 0.00101 0.09410 0.03268 0.12679 -2.21195 D9 1.77534 0.00197 0.10379 0.03173 0.13550 1.91084 D10 1.13207 -0.00073 0.04539 -0.00349 0.04190 1.17397 D11 -0.81287 -0.00076 0.03494 0.00434 0.03930 -0.77357 D12 -3.05814 0.00027 0.04522 -0.00030 0.04490 -3.01324 D13 -2.58005 0.00120 -0.03739 0.02369 -0.01397 -2.59402 D14 0.62586 0.00044 -0.02395 0.01594 -0.00773 0.61812 D15 -1.01143 0.00011 -0.02389 -0.00203 -0.02592 -1.03735 D16 1.11516 0.00001 -0.02415 -0.00202 -0.02617 1.08899 D17 -3.09005 0.00005 -0.02239 -0.00178 -0.02417 -3.11421 D18 -0.21966 -0.00077 0.03353 -0.00680 0.02719 -0.19247 D19 -2.89306 -0.00081 0.00072 -0.01365 -0.01266 -2.90572 D20 2.86998 -0.00010 0.02361 -0.00071 0.02305 2.89303 D21 0.19658 -0.00014 -0.00920 -0.00756 -0.01681 0.17977 D22 -0.15499 0.00061 0.11224 0.04745 0.16146 0.00647 D23 -3.09745 0.00100 -0.03555 0.01068 -0.02563 -3.12308 D24 3.04370 -0.00008 0.12484 0.04043 0.16771 -3.07178 D25 0.10123 0.00031 -0.02295 0.00367 -0.01937 0.08186 D26 2.41790 0.00017 -0.12915 -0.00209 -0.13116 2.28674 D27 0.31914 0.00046 -0.13553 -0.00154 -0.13700 0.18214 D28 -1.76831 0.00011 -0.13206 -0.00255 -0.13455 -1.90286 D29 -1.23385 0.00026 -0.09077 0.00531 -0.08551 -1.31936 D30 2.95059 0.00055 -0.09715 0.00587 -0.09135 2.85923 D31 0.86313 0.00020 -0.09368 0.00486 -0.08890 0.77423 D32 -0.38697 0.00002 0.03543 0.00839 0.04380 -0.34317 D33 1.67973 0.00026 0.04100 0.01055 0.05151 1.73124 D34 -2.49601 0.00018 0.03703 0.01023 0.04751 -2.44850 D35 -3.07435 -0.00005 0.00088 0.00201 0.00290 -3.07145 D36 -1.00765 0.00019 0.00645 0.00417 0.01062 -0.99704 D37 1.09979 0.00011 0.00248 0.00385 0.00662 1.10641 D38 2.42721 0.00002 -0.04400 0.01983 -0.02454 2.40267 D39 0.32918 0.00082 -0.04563 0.02618 -0.01981 0.30936 D40 -1.76543 0.00020 -0.04560 0.02299 -0.02300 -1.78843 D41 -0.93126 -0.00012 0.11946 0.05950 0.17933 -0.75193 D42 -3.02929 0.00069 0.11783 0.06584 0.18406 -2.84523 D43 1.15929 0.00006 0.11786 0.06265 0.18087 1.34016 D44 -0.33041 -0.00023 0.04338 0.00168 0.04496 -0.28545 D45 1.75009 0.00004 0.05318 0.00537 0.05795 1.80804 D46 -2.42753 -0.00036 0.04662 0.00455 0.05028 -2.37725 D47 2.99826 -0.00028 -0.10101 -0.03236 -0.13102 2.86724 D48 -1.20443 -0.00001 -0.09121 -0.02867 -0.11802 -1.32245 D49 0.90114 -0.00040 -0.09777 -0.02948 -0.12569 0.77544 D50 0.40988 0.00023 -0.04646 -0.00599 -0.05161 0.35828 D51 -1.66112 0.00016 -0.05310 -0.00705 -0.05969 -1.72080 D52 2.48801 0.00002 -0.05118 -0.00742 -0.05785 2.43016 D53 -1.64874 -0.00004 -0.05052 -0.00660 -0.05669 -1.70542 D54 2.56345 -0.00011 -0.05716 -0.00765 -0.06477 2.49868 D55 0.42939 -0.00025 -0.05524 -0.00803 -0.06293 0.36646 D56 2.49967 -0.00001 -0.04646 -0.00645 -0.05270 2.44697 D57 0.42867 -0.00008 -0.05310 -0.00750 -0.06078 0.36789 D58 -1.70539 -0.00022 -0.05118 -0.00788 -0.05895 -1.76433 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.834566 0.001800 NO RMS Displacement 0.217875 0.001200 NO Predicted change in Energy=-2.519842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461697 0.032294 0.388129 2 1 0 0.493963 -0.271369 0.760514 3 1 0 1.475570 1.099384 0.220243 4 1 0 2.223454 -0.227019 1.112257 5 8 0 1.672972 -0.663023 -0.827020 6 15 0 3.027919 -0.392463 -1.652232 7 7 0 2.927547 -1.244082 -3.007029 8 8 0 3.353201 1.017690 -1.765623 9 8 0 4.110274 -1.136964 -0.742161 10 6 0 4.138786 -2.532379 -0.578418 11 1 0 3.208469 -2.894977 -0.155293 12 1 0 4.320198 -3.028789 -1.522561 13 1 0 4.947254 -2.753217 0.103131 14 6 0 2.162798 -2.025808 -3.663229 15 7 0 2.671482 -3.007293 -4.463070 16 7 0 0.818938 -2.042072 -3.791963 17 6 0 4.068534 -3.101467 -4.816385 18 6 0 1.659274 -3.553988 -5.336877 19 6 0 -0.131534 -1.134750 -3.198913 20 6 0 0.372566 -3.138315 -4.626654 21 1 0 4.431692 -4.109353 -4.652395 22 1 0 4.631114 -2.409753 -4.212505 23 1 0 4.213492 -2.849065 -5.863858 24 1 0 1.728950 -3.114766 -6.330369 25 1 0 1.757446 -4.627127 -5.434647 26 1 0 -0.880506 -0.883196 -3.941009 27 1 0 0.360773 -0.239991 -2.872490 28 1 0 -0.625334 -1.580478 -2.341763 29 1 0 -0.043183 -3.942622 -4.025139 30 1 0 -0.389804 -2.805044 -5.319672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080459 0.000000 3 H 1.080305 1.770427 0.000000 4 H 1.082534 1.765454 1.764756 0.000000 5 O 1.415870 2.015866 2.059564 2.062505 0.000000 6 P 2.607018 3.500991 2.853342 2.883910 1.609366 7 N 3.912154 4.589431 4.244450 4.301009 2.581478 8 O 3.031079 4.027193 2.734197 3.332841 2.555179 9 O 3.108003 4.010610 3.587359 2.797671 2.484404 10 C 3.831262 4.493288 4.573870 3.441158 3.104277 11 H 3.451874 3.884658 4.370227 3.113670 2.791163 12 H 4.603477 5.239835 5.307644 4.380470 3.617794 13 H 4.470951 5.140382 5.187373 3.849559 3.994373 14 C 4.597916 5.043072 5.031945 5.103391 3.184525 15 N 5.851222 6.285913 6.342588 6.246193 4.439987 16 N 4.710552 4.895512 5.137870 5.414652 3.379650 17 C 6.610826 7.203389 7.052534 6.842191 5.253548 18 C 6.758413 7.022229 7.250462 7.278623 5.356928 19 C 4.094783 4.100455 4.389165 4.995611 3.017390 20 C 6.032165 6.103744 6.532008 6.696009 4.717557 21 H 7.168054 7.715920 7.720894 7.292466 5.841338 22 H 6.097100 6.813194 6.474624 6.238129 4.823192 23 H 7.413632 8.022575 7.752597 7.713725 6.050022 24 H 7.423856 7.738910 7.793189 7.998519 6.025034 25 H 7.463404 7.677828 8.052960 7.901903 6.078774 26 H 5.006543 4.936376 5.176653 5.966627 4.033070 27 H 3.452218 3.635580 3.549887 4.398632 2.466733 28 H 3.795924 3.548339 4.261377 4.677360 2.901444 29 H 6.127117 6.055502 6.764001 6.733216 4.891720 30 H 6.637585 6.645992 7.029569 7.405744 5.387692 6 7 8 9 10 6 P 0.000000 7 N 1.603372 0.000000 8 O 1.451619 2.614934 0.000000 9 O 1.598125 2.557331 2.502633 0.000000 10 C 2.639383 3.004157 3.824865 1.405279 0.000000 11 H 2.921643 3.307078 4.233565 2.061134 1.084436 12 H 2.938880 2.707083 4.167512 2.057205 1.082008 13 H 3.512593 4.003723 4.500332 2.006820 1.080230 14 C 2.731366 1.275358 3.779001 3.621511 3.698271 15 N 3.855541 2.300987 4.893000 4.406066 4.179599 16 N 3.489879 2.387288 4.459897 4.577489 4.646361 17 C 4.293419 2.832932 5.175549 4.523308 4.276583 18 C 5.044307 3.517439 6.043466 5.741151 5.462106 19 C 3.595185 3.067042 4.339434 4.901894 5.201538 20 C 4.841259 3.569207 5.860210 5.750230 5.562355 21 H 4.978638 3.630353 5.981904 4.922229 4.378349 22 H 3.632450 2.390419 4.400871 3.732901 3.669334 23 H 5.017795 3.520099 5.699774 5.401270 5.295446 24 H 5.566258 3.997585 6.368068 6.388307 6.263500 25 H 5.818346 4.325213 6.918969 6.303686 5.800148 26 H 4.555777 3.937490 5.125422 5.933373 6.262597 27 H 2.936996 2.759462 3.429510 4.404727 4.979076 28 H 3.902959 3.630249 4.786560 5.018108 5.168399 29 H 5.259847 4.140520 6.422269 5.991733 5.599781 30 H 5.563407 4.334714 6.422978 6.632254 6.562162 11 12 13 14 15 11 H 0.000000 12 H 1.767277 0.000000 13 H 1.763590 1.764090 0.000000 14 C 3.762247 3.200438 4.740020 0.000000 15 N 4.342570 3.371249 5.108217 1.364484 0.000000 16 N 4.434261 4.287495 5.720181 1.350110 2.194073 17 C 4.744273 3.304223 5.009497 2.473588 1.444111 18 C 5.448221 4.680316 6.406694 2.321630 1.444638 19 C 4.849499 5.120103 6.270328 2.504702 3.600195 20 C 5.300437 5.023066 6.591429 2.317497 2.308450 21 H 4.816110 3.312991 4.971915 3.235350 2.085359 22 H 4.326699 2.777709 4.340809 2.557675 2.063975 23 H 5.796541 4.346325 6.012699 3.118631 2.089267 24 H 6.353648 5.462323 7.202647 2.913364 2.094450 25 H 5.742595 4.942347 6.659835 3.173183 2.098401 26 H 5.924409 6.123707 7.335859 3.262580 4.171445 27 H 4.747787 5.027599 6.017178 2.657388 3.940468 28 H 4.605063 5.217948 6.197302 3.117414 4.171898 29 H 5.162026 5.112444 6.584965 2.944742 2.904484 30 H 6.294956 6.054109 7.608789 3.141144 3.185301 16 17 18 19 20 16 N 0.000000 17 C 3.568142 0.000000 18 C 2.319227 2.506037 0.000000 19 C 1.441644 4.911696 3.691963 0.000000 20 C 1.448346 3.701019 1.527357 2.511341 0.000000 21 H 4.250411 1.083795 2.909166 5.637721 4.173738 22 H 3.852886 1.076864 3.377176 5.033469 4.340225 23 H 4.057953 1.087160 2.701602 5.377737 4.045622 24 H 2.902121 2.786750 1.088484 4.145827 2.177838 25 H 3.203392 2.837431 1.082047 4.556693 2.187992 26 H 2.062357 5.493634 3.941073 1.083949 2.669430 27 H 2.074329 5.070924 4.329190 1.072153 3.387848 28 H 2.098110 5.519924 4.252632 1.084997 2.939963 29 H 2.099932 4.270811 2.184045 2.928242 1.087004 30 H 2.092147 4.496437 2.181727 2.711864 1.082844 21 22 23 24 25 21 H 0.000000 22 H 1.766893 0.000000 23 H 1.761697 1.759082 0.000000 24 H 3.333108 3.661277 2.541885 0.000000 25 H 2.834008 3.829927 3.062333 1.757943 0.000000 26 H 6.255686 5.725561 5.788852 4.183086 4.817340 27 H 5.891724 4.973864 5.531636 4.700338 5.268996 28 H 6.108006 5.640710 6.117900 4.879106 4.952337 29 H 4.521698 4.922788 4.764035 3.023224 2.386949 30 H 5.039177 5.156713 4.635559 2.367817 2.818491 26 27 28 29 30 26 H 0.000000 27 H 1.759608 0.000000 28 H 1.763208 1.746706 0.000000 29 H 3.173055 3.898880 2.958442 0.000000 30 H 2.415574 3.623750 3.228463 1.757852 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.094872 1.485188 0.639476 2 1 0 3.032545 2.329072 1.311314 3 1 0 3.523676 1.793229 -0.303019 4 1 0 3.716295 0.717538 1.082677 5 8 0 1.774712 1.009423 0.451024 6 15 0 1.530718 -0.234957 -0.539958 7 7 0 -0.053650 -0.469923 -0.613239 8 8 0 2.252394 -0.114041 -1.793657 9 8 0 2.117407 -1.447725 0.319689 10 6 0 1.520851 -1.897629 1.509864 11 1 0 1.477104 -1.104966 2.248628 12 1 0 0.521979 -2.270140 1.324846 13 1 0 2.137652 -2.699878 1.887820 14 6 0 -1.169890 -0.017568 -0.193808 15 7 0 -2.236208 -0.843570 0.012359 16 7 0 -1.572800 1.247437 0.051594 17 6 0 -2.276202 -2.217147 -0.431647 18 6 0 -3.460173 -0.094396 0.178567 19 6 0 -0.810398 2.459880 -0.112906 20 6 0 -2.933453 1.291392 0.545959 21 1 0 -2.595968 -2.865208 0.376052 22 1 0 -1.293907 -2.507875 -0.763625 23 1 0 -2.972190 -2.328905 -1.259312 24 1 0 -4.029289 -0.074272 -0.749064 25 1 0 -4.086339 -0.523922 0.949443 26 1 0 -1.447935 3.212099 -0.563085 27 1 0 0.036154 2.284826 -0.747112 28 1 0 -0.447793 2.833816 0.838885 29 1 0 -2.953517 1.467754 1.618373 30 1 0 -3.490381 2.084010 0.062079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9866884 0.4577659 0.3730417 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1180.4085255760 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.32D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999452 -0.033021 -0.000869 -0.002117 Ang= -3.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11702003 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000191260 0.000335244 0.000083635 2 1 -0.000196915 -0.000157561 -0.000079428 3 1 0.000038349 0.000116078 -0.000154054 4 1 0.000094017 -0.000091479 -0.000019583 5 8 0.001527519 -0.001597948 -0.002698292 6 15 -0.001262333 -0.000568689 0.000505576 7 7 -0.001767326 -0.002533198 0.008400205 8 8 -0.000736377 0.001762399 -0.000223381 9 8 0.001363852 -0.000354497 -0.003052634 10 6 -0.000455008 0.000223434 0.001070275 11 1 0.000003493 0.000044168 -0.000173208 12 1 0.000022592 0.000121583 0.000028017 13 1 0.000072748 0.000042105 0.000135882 14 6 0.003984092 0.003379680 -0.004406754 15 7 0.000320048 -0.001786484 -0.000578629 16 7 -0.001400036 0.000355223 -0.001557904 17 6 -0.001406821 0.001012853 -0.000369299 18 6 0.000890270 0.000375464 0.000434793 19 6 -0.001761381 -0.002665100 0.002489777 20 6 -0.001067535 -0.000110040 0.000265706 21 1 0.000268039 -0.000609309 -0.000048460 22 1 0.000368084 -0.000384350 0.000672069 23 1 -0.000073638 0.000197502 0.000011588 24 1 -0.000124938 -0.000102033 -0.000093535 25 1 0.000151608 -0.000630613 0.000243528 26 1 0.000312314 0.000648518 -0.000254004 27 1 0.001195811 0.002653202 -0.000639040 28 1 -0.000051190 0.000235300 -0.000260656 29 1 0.000413189 0.000029661 -0.000122260 30 1 -0.000531269 0.000058885 0.000390070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400205 RMS 0.001490349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324045 RMS 0.001001652 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -5.49D-04 DEPred=-2.52D-04 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 2.7606D+00 1.9520D+00 Trust test= 2.18D+00 RLast= 6.51D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00263 0.00584 0.01076 0.01685 Eigenvalues --- 0.01786 0.01788 0.01891 0.02603 0.02860 Eigenvalues --- 0.03213 0.03940 0.04165 0.04539 0.05120 Eigenvalues --- 0.05637 0.05991 0.07360 0.07796 0.07839 Eigenvalues --- 0.08189 0.08457 0.08480 0.08750 0.10292 Eigenvalues --- 0.10376 0.10691 0.10724 0.10745 0.14582 Eigenvalues --- 0.15289 0.15795 0.15942 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16020 0.16114 Eigenvalues --- 0.16167 0.16242 0.17029 0.18184 0.19655 Eigenvalues --- 0.21744 0.21980 0.22947 0.23920 0.24571 Eigenvalues --- 0.25064 0.25645 0.25699 0.27960 0.31307 Eigenvalues --- 0.32014 0.33113 0.33638 0.33727 0.33819 Eigenvalues --- 0.33882 0.33931 0.34001 0.34024 0.34142 Eigenvalues --- 0.34828 0.35071 0.35172 0.35448 0.35654 Eigenvalues --- 0.36528 0.39508 0.42502 0.43403 0.43778 Eigenvalues --- 0.44540 0.46428 0.47112 0.47974 0.53973 Eigenvalues --- 0.72557 0.84380 0.88737 1.47396 RFO step: Lambda=-6.24296697D-04 EMin= 1.03198260D-04 Quartic linear search produced a step of 0.56265. Iteration 1 RMS(Cart)= 0.26777394 RMS(Int)= 0.01456733 Iteration 2 RMS(Cart)= 0.02632726 RMS(Int)= 0.00148345 Iteration 3 RMS(Cart)= 0.00028774 RMS(Int)= 0.00147421 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00147421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04177 0.00019 -0.00013 0.00001 -0.00012 2.04165 R2 2.04148 0.00014 0.00004 0.00007 0.00011 2.04159 R3 2.04569 0.00007 -0.00042 -0.00047 -0.00089 2.04480 R4 2.67561 -0.00001 0.00058 0.00093 0.00151 2.67712 R5 3.04126 -0.00231 -0.00144 -0.00451 -0.00595 3.03531 R6 3.02993 -0.00392 0.01186 0.01101 0.02287 3.05280 R7 2.74316 0.00156 -0.00090 -0.00076 -0.00167 2.74149 R8 3.02002 -0.00049 -0.00070 -0.00198 -0.00268 3.01734 R9 2.41008 -0.00055 0.00722 0.00710 0.01432 2.42439 R10 2.65559 -0.00031 0.00014 0.00006 0.00020 2.65580 R11 2.04929 -0.00009 0.00037 0.00017 0.00054 2.04983 R12 2.04470 -0.00008 -0.00082 -0.00098 -0.00180 2.04290 R13 2.04134 0.00013 -0.00005 0.00006 0.00001 2.04135 R14 2.57850 0.00065 0.00157 0.00306 0.00429 2.58279 R15 2.55134 0.00140 -0.00502 -0.00359 -0.00716 2.54418 R16 2.72897 -0.00090 0.00005 -0.00013 -0.00008 2.72890 R17 2.72997 0.00005 -0.00170 -0.00184 -0.00497 2.72500 R18 2.72431 0.00130 -0.00037 0.00176 0.00139 2.72570 R19 2.73698 -0.00018 0.00126 0.00147 0.00412 2.74109 R20 2.04808 0.00065 0.00052 0.00126 0.00178 2.04986 R21 2.03498 0.00032 -0.00013 0.00052 0.00039 2.03537 R22 2.05444 0.00002 -0.00038 -0.00066 -0.00105 2.05339 R23 2.88629 0.00129 0.00133 0.00354 0.00395 2.89023 R24 2.05694 0.00004 -0.00014 -0.00029 -0.00043 2.05651 R25 2.04477 0.00062 0.00025 0.00108 0.00132 2.04609 R26 2.04837 0.00011 0.00025 0.00047 0.00072 2.04908 R27 2.02608 0.00257 -0.00124 0.00170 0.00046 2.02653 R28 2.05035 -0.00028 -0.00155 -0.00251 -0.00405 2.04629 R29 2.05414 -0.00025 -0.00103 -0.00160 -0.00262 2.05152 R30 2.04628 0.00014 0.00025 0.00049 0.00074 2.04702 A1 1.92056 0.00016 -0.00004 0.00044 0.00040 1.92096 A2 1.90964 0.00014 0.00048 0.00079 0.00127 1.91091 A3 1.86651 -0.00022 -0.00008 -0.00062 -0.00070 1.86582 A4 1.90872 0.00014 0.00064 0.00119 0.00183 1.91055 A5 1.92814 -0.00014 -0.00042 -0.00090 -0.00132 1.92682 A6 1.92992 -0.00008 -0.00059 -0.00093 -0.00153 1.92839 A7 2.07503 0.00042 -0.00039 0.00053 0.00014 2.07517 A8 1.86634 -0.00379 0.00277 -0.00555 -0.00279 1.86355 A9 1.97363 0.00090 0.00259 0.00353 0.00611 1.97974 A10 1.77204 0.00244 -0.00100 0.00360 0.00259 1.77463 A11 2.05330 0.00089 0.00034 0.00385 0.00415 2.05745 A12 1.85057 -0.00023 -0.00348 -0.00489 -0.00838 1.84219 A13 1.92332 -0.00005 -0.00170 -0.00107 -0.00277 1.92055 A14 2.49452 -0.00113 -0.08803 -0.09027 -0.17831 2.31622 A15 2.14443 0.00098 0.00265 0.00592 0.00858 2.15300 A16 1.93915 -0.00002 -0.00076 -0.00130 -0.00206 1.93708 A17 1.93616 -0.00015 0.00005 -0.00056 -0.00051 1.93565 A18 1.86680 -0.00004 -0.00037 -0.00038 -0.00075 1.86605 A19 1.90805 0.00001 0.00027 0.00043 0.00071 1.90876 A20 1.90448 0.00010 -0.00027 0.00031 0.00003 1.90451 A21 1.90844 0.00009 0.00109 0.00155 0.00264 1.91108 A22 2.11643 0.00432 -0.01047 -0.00533 -0.01702 2.09941 A23 2.28274 -0.00432 0.01038 0.00475 0.01400 2.29673 A24 1.88233 0.00005 -0.00006 0.00082 0.00306 1.88539 A25 2.15433 -0.00007 0.00478 0.00304 0.00767 2.16200 A26 1.94503 -0.00040 0.00492 0.00455 0.00856 1.95359 A27 2.10038 0.00052 0.00011 0.00040 0.00011 2.10048 A28 2.22615 -0.00150 0.01102 0.00438 0.00402 2.23017 A29 1.95071 0.00016 0.00337 0.00219 0.00064 1.95135 A30 2.10627 0.00134 -0.00464 -0.00557 -0.02035 2.08592 A31 1.92601 0.00003 0.00445 0.00482 0.00927 1.93527 A32 1.90320 0.00017 -0.00020 0.00112 0.00090 1.90410 A33 1.92792 -0.00010 -0.00437 -0.00508 -0.00944 1.91848 A34 1.91500 -0.00033 0.00055 -0.00175 -0.00123 1.91377 A35 1.89338 0.00002 -0.00159 -0.00202 -0.00359 1.88979 A36 1.89813 0.00020 0.00115 0.00286 0.00401 1.90214 A37 1.77830 0.00057 0.00174 0.00209 0.00231 1.78061 A38 1.93320 0.00003 0.00058 0.00190 0.00334 1.93654 A39 1.94593 -0.00039 -0.00040 -0.00112 -0.00149 1.94444 A40 1.94822 -0.00019 0.00270 0.00413 0.00715 1.95537 A41 1.96965 -0.00016 -0.00248 -0.00457 -0.00657 1.96308 A42 1.88801 0.00014 -0.00187 -0.00208 -0.00417 1.88384 A43 1.89650 -0.00015 -0.00461 -0.00608 -0.01067 1.88583 A44 1.92596 -0.00062 0.00340 0.00437 0.00773 1.93369 A45 1.94603 0.00075 0.00327 0.00547 0.00872 1.95475 A46 1.90926 -0.00068 -0.00151 -0.00667 -0.00817 1.90108 A47 1.89834 0.00011 0.00147 0.00265 0.00415 1.90249 A48 1.88735 0.00058 -0.00207 0.00006 -0.00208 1.88528 A49 1.78681 -0.00040 0.00398 0.00356 0.00933 1.79614 A50 1.93801 0.00016 0.00020 -0.00051 -0.00056 1.93745 A51 1.93143 -0.00004 -0.00377 -0.00344 -0.00823 1.92320 A52 1.95860 -0.00021 0.00425 0.00550 0.00849 1.96709 A53 1.95981 0.00061 -0.00297 -0.00294 -0.00560 1.95421 A54 1.88874 -0.00012 -0.00152 -0.00203 -0.00328 1.88546 D1 3.11526 -0.00002 0.00005 -0.00047 -0.00042 3.11484 D2 1.02533 -0.00000 0.00039 -0.00012 0.00027 1.02560 D3 -1.09017 -0.00003 0.00026 -0.00041 -0.00015 -1.09032 D4 -3.07922 0.00052 -0.03086 -0.02673 -0.05761 -3.13683 D5 -0.79164 -0.00074 -0.02616 -0.02346 -0.04961 -0.84125 D6 1.26842 0.00105 -0.02756 -0.02097 -0.04852 1.21990 D7 0.03024 0.00140 0.07768 0.09598 0.17366 0.20390 D8 -2.21195 0.00288 0.07134 0.09303 0.16436 -2.04759 D9 1.91084 0.00252 0.07624 0.09579 0.17204 2.08288 D10 1.17397 -0.00255 0.02358 0.00678 0.03036 1.20433 D11 -0.77357 0.00071 0.02211 0.01306 0.03519 -0.73838 D12 -3.01324 -0.00021 0.02527 0.01234 0.03759 -2.97565 D13 -2.59402 0.00149 -0.00786 0.00854 0.00042 -2.59360 D14 0.61812 0.00045 -0.00435 0.00367 -0.00041 0.61771 D15 -1.03735 0.00022 -0.01458 -0.01051 -0.02509 -1.06244 D16 1.08899 0.00012 -0.01472 -0.01124 -0.02597 1.06302 D17 -3.11421 0.00013 -0.01360 -0.00992 -0.02352 -3.13773 D18 -0.19247 -0.00044 0.01530 -0.00208 0.01382 -0.17865 D19 -2.90572 -0.00069 -0.00712 -0.02155 -0.02829 -2.93401 D20 2.89303 0.00018 0.01297 0.00201 0.01510 2.90813 D21 0.17977 -0.00007 -0.00946 -0.01747 -0.02701 0.15276 D22 0.00647 0.00095 0.09085 0.09885 0.19161 0.19808 D23 -3.12308 0.00122 -0.01442 0.00154 -0.01358 -3.13666 D24 -3.07178 -0.00015 0.09436 0.09470 0.19157 -2.88021 D25 0.08186 0.00012 -0.01090 -0.00261 -0.01362 0.06823 D26 2.28674 0.00024 -0.07380 -0.04774 -0.12141 2.16534 D27 0.18214 0.00052 -0.07708 -0.04928 -0.12627 0.05588 D28 -1.90286 0.00023 -0.07571 -0.05042 -0.12603 -2.02889 D29 -1.31936 0.00028 -0.04811 -0.02560 -0.07380 -1.39315 D30 2.85923 0.00056 -0.05140 -0.02714 -0.07866 2.78058 D31 0.77423 0.00027 -0.05002 -0.02827 -0.07842 0.69581 D32 -0.34317 0.00002 0.02464 0.02923 0.05384 -0.28933 D33 1.73124 0.00013 0.02898 0.03603 0.06495 1.79619 D34 -2.44850 0.00006 0.02673 0.03393 0.06093 -2.38757 D35 -3.07145 -0.00007 0.00163 0.00975 0.01139 -3.06006 D36 -0.99704 0.00004 0.00597 0.01655 0.02250 -0.97454 D37 1.10641 -0.00002 0.00372 0.01445 0.01849 1.12489 D38 2.40267 -0.00026 -0.01381 0.01545 0.00195 2.40461 D39 0.30936 0.00105 -0.01115 0.02478 0.01396 0.32332 D40 -1.78843 0.00024 -0.01294 0.01816 0.00548 -1.78296 D41 -0.75193 -0.00056 0.10090 0.12058 0.22120 -0.53073 D42 -2.84523 0.00075 0.10356 0.12991 0.23321 -2.61202 D43 1.34016 -0.00007 0.10177 0.12329 0.22473 1.56489 D44 -0.28545 0.00002 0.02530 0.02015 0.04535 -0.24010 D45 1.80804 -0.00038 0.03261 0.02839 0.06044 1.86848 D46 -2.37725 -0.00045 0.02829 0.02320 0.05056 -2.32669 D47 2.86724 0.00029 -0.07372 -0.06962 -0.14098 2.72626 D48 -1.32245 -0.00011 -0.06641 -0.06139 -0.12589 -1.44834 D49 0.77544 -0.00018 -0.07072 -0.06657 -0.13577 0.63967 D50 0.35828 0.00010 -0.02904 -0.02836 -0.05658 0.30169 D51 -1.72080 0.00025 -0.03358 -0.03249 -0.06568 -1.78648 D52 2.43016 0.00012 -0.03255 -0.03172 -0.06350 2.36666 D53 -1.70542 -0.00017 -0.03189 -0.03362 -0.06508 -1.77051 D54 2.49868 -0.00002 -0.03644 -0.03775 -0.07418 2.42450 D55 0.36646 -0.00016 -0.03541 -0.03699 -0.07200 0.29446 D56 2.44697 -0.00010 -0.02965 -0.03063 -0.06012 2.38685 D57 0.36789 0.00005 -0.03420 -0.03476 -0.06922 0.29867 D58 -1.76433 -0.00008 -0.03317 -0.03400 -0.06704 -1.83137 Item Value Threshold Converged? Maximum Force 0.004324 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 1.034263 0.001800 NO RMS Displacement 0.269641 0.001200 NO Predicted change in Energy=-7.579690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316491 -0.343216 0.387622 2 1 0 0.396384 -0.803819 0.717019 3 1 0 1.183883 0.724997 0.295324 4 1 0 2.100033 -0.548666 1.105053 5 8 0 1.634451 -0.911838 -0.870362 6 15 0 2.944311 -0.398544 -1.645431 7 7 0 3.020764 -1.226338 -3.030590 8 8 0 3.045497 1.047103 -1.712514 9 8 0 4.112837 -0.986925 -0.730104 10 6 0 4.397775 -2.359332 -0.628018 11 1 0 3.545823 -2.904938 -0.236719 12 1 0 4.674453 -2.768426 -1.589669 13 1 0 5.226541 -2.458138 0.057763 14 6 0 2.184889 -1.988091 -3.636367 15 7 0 2.630068 -3.033888 -4.395403 16 7 0 0.844049 -1.935147 -3.745590 17 6 0 4.014723 -3.238519 -4.750642 18 6 0 1.578955 -3.596465 -5.206606 19 6 0 -0.030310 -0.848779 -3.377143 20 6 0 0.324167 -3.033886 -4.537120 21 1 0 4.353539 -4.219930 -4.436490 22 1 0 4.615558 -2.479564 -4.278344 23 1 0 4.135271 -3.165132 -5.828044 24 1 0 1.669958 -3.272025 -6.241383 25 1 0 1.605511 -4.678800 -5.192952 26 1 0 -0.774877 -0.737295 -4.157502 27 1 0 0.518773 0.067943 -3.286806 28 1 0 -0.531611 -1.033170 -2.435194 29 1 0 -0.178077 -3.762796 -3.908628 30 1 0 -0.391830 -2.666375 -5.262161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080362 1.770666 0.000000 4 H 1.082061 1.765813 1.765562 0.000000 5 O 1.416670 2.016000 2.059385 2.061777 0.000000 6 P 2.605026 3.498192 2.850961 2.881059 1.606217 7 N 3.920284 4.594612 4.271246 4.290749 2.585993 8 O 3.054999 4.043061 2.756950 3.373287 2.556897 9 O 3.079484 3.992457 3.544143 2.758850 2.483486 10 C 3.819759 4.498874 4.549148 3.400244 3.128885 11 H 3.452846 3.904265 4.363286 3.072894 2.833248 12 H 4.589905 5.242362 5.285951 4.337799 3.633996 13 H 4.457600 5.147990 5.150910 3.810243 4.019399 14 C 4.433082 4.853166 4.880682 4.955826 3.018624 15 N 5.642918 6.008278 6.182523 6.059066 4.233233 16 N 4.454311 4.625493 4.849829 5.198900 3.152592 17 C 6.485753 6.993959 7.013194 6.722389 5.112310 18 C 6.476720 6.654823 7.007307 7.028346 5.100325 19 C 4.030251 4.116582 4.175889 4.971771 3.009877 20 C 5.698902 5.708273 6.182299 6.415928 4.434528 21 H 6.893811 7.340813 7.542485 7.018915 5.572627 22 H 6.100742 6.750051 6.554696 6.247975 4.791565 23 H 7.385340 7.898919 7.831950 7.684786 5.992499 24 H 7.255795 7.492221 7.677303 7.846768 5.866823 25 H 7.072738 7.169743 7.713622 7.547677 5.733727 26 H 5.018691 5.013704 5.079635 5.999597 4.079291 27 H 3.782437 4.099459 3.702127 4.708399 2.836179 28 H 3.443807 3.293968 3.672846 4.437752 2.674929 29 H 5.690784 5.521065 6.298288 6.376317 4.543598 30 H 6.343144 6.311971 6.698500 7.157897 5.145105 6 7 8 9 10 6 P 0.000000 7 N 1.615473 0.000000 8 O 1.450736 2.628016 0.000000 9 O 1.596706 2.557768 2.498323 0.000000 10 C 2.644310 2.992021 3.822118 1.405386 0.000000 11 H 2.937397 3.301379 4.248168 2.060026 1.084723 12 H 2.934764 2.681227 4.150524 2.056212 1.081056 13 H 3.514452 3.990077 4.491943 2.006375 1.080237 14 C 2.658422 1.282934 3.695167 3.628454 3.752979 15 N 3.821797 2.298390 4.901526 4.452311 4.215804 16 N 3.344087 2.398275 4.227717 4.547225 4.746383 17 C 4.342071 2.827615 5.341926 4.609124 4.232698 18 C 4.977234 3.525814 5.993509 5.767957 5.517220 19 C 3.471298 3.093816 3.978184 4.918492 5.426545 20 C 4.708720 3.578896 5.660256 5.747820 5.685981 21 H 4.937501 3.565731 6.072285 4.924180 4.238896 22 H 3.749125 2.381351 4.635294 3.882100 3.658793 23 H 5.154285 3.581452 5.989000 5.543833 5.268634 24 H 5.568091 4.039641 6.407622 6.446978 6.307445 25 H 5.718206 4.312568 6.853683 6.311389 5.832263 26 H 4.500845 3.989483 4.874146 5.974873 6.468739 27 H 2.965629 2.828563 3.133925 4.535060 5.292209 28 H 3.620567 3.607100 4.200655 4.947763 5.415111 29 H 5.117573 4.175781 6.192695 6.018340 5.802632 30 H 5.417898 4.324281 6.181029 6.606974 6.671571 11 12 13 14 15 11 H 0.000000 12 H 1.767177 0.000000 13 H 1.763849 1.764968 0.000000 14 C 3.774965 3.315995 4.808242 0.000000 15 N 4.260269 3.481684 5.186892 1.366752 0.000000 16 N 4.533460 4.473739 5.826255 1.346323 2.195302 17 C 4.550456 3.263125 5.019787 2.480619 1.444070 18 C 5.389486 4.832183 6.504941 2.328019 1.442006 19 C 5.184475 5.386548 6.482523 2.504463 3.590148 20 C 5.374862 5.261457 6.743716 2.316749 2.310252 21 H 4.474337 3.211579 4.905543 3.213151 2.092542 22 H 4.202381 2.704789 4.378993 2.561606 2.064739 23 H 5.628328 4.290912 6.027723 3.161149 2.082144 24 H 6.301557 5.560490 7.279487 2.949533 2.094317 25 H 5.610316 5.104075 6.753755 3.162048 2.095599 26 H 6.224119 6.357236 7.533045 3.255194 4.113950 27 H 5.225332 5.309891 6.303199 2.669347 3.912533 28 H 4.996226 5.552398 6.434414 3.119946 4.223920 29 H 5.299648 5.469314 6.829662 2.967711 2.941757 30 H 6.388825 6.258181 7.740222 3.121338 3.165154 16 17 18 19 20 16 N 0.000000 17 C 3.572406 0.000000 18 C 2.331229 2.503796 0.000000 19 C 1.442378 4.894860 3.672390 0.000000 20 C 1.450525 3.702388 1.529445 2.499178 0.000000 21 H 4.244301 1.084737 2.946201 5.630719 4.201507 22 H 3.847661 1.077070 3.366020 5.005568 4.334774 23 H 4.084314 1.086606 2.665893 5.359522 4.025944 24 H 2.949296 2.778733 1.088258 4.119090 2.184577 25 H 3.194105 2.841540 1.082746 4.543361 2.185796 26 H 2.055588 5.435826 3.849155 1.084328 2.574167 27 H 2.080543 5.029630 4.270539 1.072396 3.350000 28 H 2.103126 5.558239 4.325008 1.082852 3.025443 29 H 2.100386 4.308530 2.190793 2.965772 1.085615 30 H 2.088558 4.472886 2.179942 2.643415 1.083236 21 22 23 24 25 21 H 0.000000 22 H 1.767070 0.000000 23 H 1.759734 1.761321 0.000000 24 H 3.370129 3.627406 2.502008 0.000000 25 H 2.886945 3.838427 3.015662 1.755670 0.000000 26 H 6.205419 5.666294 5.726662 4.092021 4.719520 27 H 5.866264 4.925097 5.476288 4.605446 5.229337 28 H 6.166466 5.655316 6.151136 4.934212 5.046101 29 H 4.585101 4.976173 4.758816 3.016261 2.381121 30 H 5.061006 5.106537 4.589512 2.361494 2.836197 26 27 28 29 30 26 H 0.000000 27 H 1.755007 0.000000 28 H 1.764387 1.743846 0.000000 29 H 3.093827 3.942946 3.121995 0.000000 30 H 2.255737 3.493955 3.267818 1.754958 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.847832 1.477760 1.004465 2 1 0 2.674154 2.184983 1.802542 3 1 0 3.292391 1.977902 0.156285 4 1 0 3.512134 0.697449 1.351845 5 8 0 1.587106 0.935591 0.652932 6 15 0 1.507941 -0.132299 -0.544264 7 7 0 -0.046207 -0.545284 -0.698607 8 8 0 2.220908 0.284372 -1.737034 9 8 0 2.225472 -1.401474 0.106745 10 6 0 1.666629 -2.151631 1.155587 11 1 0 1.515701 -1.536145 2.035940 12 1 0 0.723687 -2.588402 0.857643 13 1 0 2.370012 -2.937394 1.389553 14 6 0 -1.128861 -0.055808 -0.214672 15 7 0 -2.194558 -0.869192 0.051238 16 7 0 -1.495423 1.211808 0.052473 17 6 0 -2.280091 -2.247556 -0.370824 18 6 0 -3.392987 -0.114950 0.323763 19 6 0 -0.828737 2.427123 -0.346265 20 6 0 -2.833793 1.280025 0.607573 21 1 0 -2.449872 -2.901883 0.477518 22 1 0 -1.362397 -2.523041 -0.862784 23 1 0 -3.105230 -2.371070 -1.066958 24 1 0 -4.060131 -0.120227 -0.536003 25 1 0 -3.933826 -0.523737 1.167993 26 1 0 -1.584668 3.135488 -0.666506 27 1 0 -0.157026 2.242914 -1.161682 28 1 0 -0.258983 2.862244 0.465289 29 1 0 -2.804065 1.511856 1.667729 30 1 0 -3.405518 2.054541 0.110929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9680936 0.4773931 0.3820415 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1186.2556240017 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.39D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.033053 -0.002252 -0.010895 Ang= -4.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11699627 A.U. after 14 cycles NFock= 14 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 -0.000566184 0.000259260 -0.000708533 2 1 -0.000088070 -0.000077426 -0.000071858 3 1 0.000000048 0.000250525 0.000014612 4 1 0.000139087 0.000004775 0.000074539 5 8 0.000426973 -0.002386442 -0.003118393 6 15 0.004143120 0.000135455 -0.000277136 7 7 -0.009883671 -0.003324243 0.011855040 8 8 -0.002103668 0.005061088 0.000564730 9 8 0.002303398 0.000612357 -0.003108826 10 6 -0.001062203 -0.000090224 0.001247521 11 1 0.000114621 -0.000089576 -0.000273630 12 1 0.000108423 0.000125447 0.000039258 13 1 0.000061699 0.000060860 0.000193455 14 6 0.012028544 -0.002323634 -0.010484078 15 7 -0.001078808 0.000821126 0.000609595 16 7 -0.004796117 -0.001297912 -0.003230980 17 6 -0.001267454 0.000563522 0.000583601 18 6 -0.000107805 -0.001386514 0.000895295 19 6 -0.002923196 -0.001069712 0.005803165 20 6 -0.000895872 0.000453918 -0.001063286 21 1 -0.000041386 -0.000357012 0.000139633 22 1 0.000421318 -0.000416125 0.000460795 23 1 0.000119288 0.000491649 -0.000000884 24 1 -0.000353271 0.000365478 0.000000026 25 1 0.000237002 -0.000472722 0.000110051 26 1 0.000806743 0.001434435 0.000536935 27 1 0.003996862 0.004549056 -0.000364836 28 1 -0.000408102 -0.000862754 -0.000852776 29 1 0.001019630 -0.000537191 -0.000059392 30 1 -0.000350950 -0.000497464 0.000486357 ------------------------------------------------------------------- Cartesian Forces: Max 0.012028544 RMS 0.002837138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012410633 RMS 0.002236529 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 DE= 2.38D-05 DEPred=-7.58D-04 R=-3.13D-02 Trust test=-3.13D-02 RLast= 7.37D-01 DXMaxT set to 9.76D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00333 0.00646 0.01060 0.01637 Eigenvalues --- 0.01786 0.01787 0.01852 0.02585 0.02751 Eigenvalues --- 0.03198 0.03235 0.04332 0.04467 0.04837 Eigenvalues --- 0.05613 0.05963 0.07283 0.07778 0.07893 Eigenvalues --- 0.07959 0.08384 0.08479 0.08796 0.10305 Eigenvalues --- 0.10389 0.10723 0.10735 0.10766 0.14559 Eigenvalues --- 0.15188 0.15933 0.15959 0.15984 0.16000 Eigenvalues --- 0.16003 0.16006 0.16010 0.16033 0.16109 Eigenvalues --- 0.16128 0.16243 0.17246 0.18767 0.19383 Eigenvalues --- 0.21991 0.22209 0.22999 0.23815 0.24517 Eigenvalues --- 0.25020 0.25235 0.25608 0.27920 0.31308 Eigenvalues --- 0.31949 0.33126 0.33637 0.33726 0.33814 Eigenvalues --- 0.33882 0.33929 0.34001 0.34025 0.34141 Eigenvalues --- 0.34797 0.35057 0.35172 0.35332 0.35650 Eigenvalues --- 0.36431 0.38883 0.41737 0.43418 0.43738 Eigenvalues --- 0.44400 0.45590 0.46985 0.47669 0.53334 Eigenvalues --- 0.72303 0.77951 0.86873 1.38464 RFO step: Lambda=-1.18708034D-03 EMin= 2.06287003D-03 Quartic linear search produced a step of -0.43926. Iteration 1 RMS(Cart)= 0.07714202 RMS(Int)= 0.00245316 Iteration 2 RMS(Cart)= 0.00301712 RMS(Int)= 0.00031789 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00031784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00009 0.00005 0.00029 0.00035 2.04200 R2 2.04159 0.00025 -0.00005 -0.00013 -0.00018 2.04141 R3 2.04480 0.00015 0.00039 -0.00038 0.00001 2.04481 R4 2.67712 -0.00032 -0.00066 0.00143 0.00076 2.67788 R5 3.03531 -0.00114 0.00261 -0.00907 -0.00646 3.02885 R6 3.05280 -0.00283 -0.01004 0.00223 -0.00781 3.04499 R7 2.74149 0.00487 0.00073 -0.00066 0.00008 2.74157 R8 3.01734 -0.00020 0.00118 -0.00459 -0.00342 3.01392 R9 2.42439 -0.00082 -0.00629 0.00185 -0.00444 2.41995 R10 2.65580 -0.00008 -0.00009 -0.00051 -0.00059 2.65520 R11 2.04983 -0.00014 -0.00024 -0.00022 -0.00046 2.04937 R12 2.04290 -0.00005 0.00079 -0.00040 0.00039 2.04329 R13 2.04135 0.00016 -0.00001 0.00022 0.00022 2.04157 R14 2.58279 -0.00285 -0.00188 0.00445 0.00265 2.58544 R15 2.54418 0.00146 0.00314 -0.00005 0.00273 2.54691 R16 2.72890 -0.00107 0.00003 -0.00073 -0.00070 2.72820 R17 2.72500 0.00173 0.00218 -0.00080 0.00179 2.72679 R18 2.72570 0.00347 -0.00061 0.00402 0.00341 2.72911 R19 2.74109 0.00046 -0.00181 0.00237 0.00023 2.74132 R20 2.04986 0.00035 -0.00078 0.00177 0.00099 2.05085 R21 2.03537 0.00014 -0.00017 0.00152 0.00135 2.03672 R22 2.05339 0.00005 0.00046 -0.00089 -0.00043 2.05296 R23 2.89023 0.00157 -0.00173 0.00586 0.00431 2.89454 R24 2.05651 0.00008 0.00019 -0.00035 -0.00016 2.05635 R25 2.04609 0.00048 -0.00058 0.00217 0.00159 2.04769 R26 2.04908 -0.00079 -0.00031 -0.00007 -0.00039 2.04870 R27 2.02653 0.00590 -0.00020 0.00722 0.00701 2.03355 R28 2.04629 -0.00041 0.00178 -0.00155 0.00023 2.04652 R29 2.05152 -0.00015 0.00115 -0.00151 -0.00036 2.05116 R30 2.04702 -0.00026 -0.00032 0.00030 -0.00002 2.04700 A1 1.92096 0.00004 -0.00017 0.00183 0.00165 1.92261 A2 1.91091 0.00009 -0.00056 0.00109 0.00053 1.91144 A3 1.86582 -0.00015 0.00031 -0.00193 -0.00163 1.86419 A4 1.91055 -0.00003 -0.00081 0.00226 0.00145 1.91201 A5 1.92682 0.00006 0.00058 -0.00176 -0.00118 1.92564 A6 1.92839 -0.00001 0.00067 -0.00154 -0.00087 1.92752 A7 2.07517 0.00049 -0.00006 0.00189 0.00183 2.07700 A8 1.86355 -0.00737 0.00123 -0.01466 -0.01343 1.85013 A9 1.97974 0.00026 -0.00268 -0.00115 -0.00385 1.97588 A10 1.77463 0.00403 -0.00114 0.01358 0.01244 1.78707 A11 2.05745 0.00257 -0.00182 0.00963 0.00779 2.06524 A12 1.84219 0.00104 0.00368 -0.00816 -0.00445 1.83774 A13 1.92055 -0.00021 0.00122 0.00096 0.00217 1.92273 A14 2.31622 0.00307 0.07832 0.00698 0.08531 2.40152 A15 2.15300 0.00070 -0.00377 0.01026 0.00649 2.15949 A16 1.93708 0.00030 0.00091 -0.00180 -0.00090 1.93619 A17 1.93565 -0.00019 0.00023 -0.00193 -0.00170 1.93395 A18 1.86605 -0.00013 0.00033 -0.00012 0.00021 1.86626 A19 1.90876 -0.00006 -0.00031 0.00072 0.00041 1.90917 A20 1.90451 0.00004 -0.00001 0.00153 0.00152 1.90603 A21 1.91108 0.00004 -0.00116 0.00168 0.00052 1.91160 A22 2.09941 0.01071 0.00747 0.01170 0.01938 2.11879 A23 2.29673 -0.01241 -0.00615 -0.01136 -0.01732 2.27942 A24 1.88539 0.00174 -0.00134 0.00061 -0.00126 1.88412 A25 2.16200 -0.00028 -0.00337 -0.00405 -0.00749 2.15451 A26 1.95359 -0.00114 -0.00376 0.00083 -0.00269 1.95089 A27 2.10048 0.00149 -0.00005 0.00152 0.00143 2.10192 A28 2.23017 -0.00831 -0.00176 -0.01576 -0.01518 2.21498 A29 1.95135 -0.00032 -0.00028 0.00281 0.00369 1.95504 A30 2.08592 0.00878 0.00894 0.00935 0.02067 2.10659 A31 1.93527 -0.00037 -0.00407 -0.00127 -0.00534 1.92993 A32 1.90410 0.00044 -0.00040 0.00363 0.00322 1.90732 A33 1.91848 0.00012 0.00415 0.00023 0.00437 1.92284 A34 1.91377 -0.00030 0.00054 -0.00683 -0.00629 1.90749 A35 1.88979 0.00022 0.00158 -0.00054 0.00103 1.89082 A36 1.90214 -0.00011 -0.00176 0.00483 0.00304 1.90518 A37 1.78061 0.00095 -0.00101 0.00355 0.00291 1.78352 A38 1.93654 -0.00021 -0.00147 0.00525 0.00366 1.94020 A39 1.94444 -0.00037 0.00065 -0.00412 -0.00357 1.94088 A40 1.95537 -0.00060 -0.00314 0.00466 0.00146 1.95683 A41 1.96308 -0.00007 0.00289 -0.00694 -0.00419 1.95888 A42 1.88384 0.00029 0.00183 -0.00203 -0.00015 1.88369 A43 1.88583 0.00172 0.00469 -0.00346 0.00122 1.88705 A44 1.93369 -0.00204 -0.00340 -0.00129 -0.00467 1.92902 A45 1.95475 -0.00038 -0.00383 0.00714 0.00333 1.95807 A46 1.90108 -0.00052 0.00359 -0.00788 -0.00430 1.89679 A47 1.90249 -0.00023 -0.00182 0.00199 0.00015 1.90264 A48 1.88528 0.00144 0.00091 0.00311 0.00405 1.88933 A49 1.79614 -0.00106 -0.00410 -0.00045 -0.00491 1.79123 A50 1.93745 0.00035 0.00025 -0.00141 -0.00104 1.93641 A51 1.92320 0.00066 0.00361 -0.00127 0.00248 1.92568 A52 1.96709 -0.00086 -0.00373 -0.00022 -0.00386 1.96322 A53 1.95421 0.00100 0.00246 0.00430 0.00686 1.96107 A54 1.88546 -0.00007 0.00144 -0.00098 0.00041 1.88587 D1 3.11484 -0.00001 0.00018 -0.00033 -0.00015 3.11470 D2 1.02560 -0.00001 -0.00012 -0.00038 -0.00050 1.02510 D3 -1.09032 -0.00000 0.00007 -0.00103 -0.00097 -1.09129 D4 -3.13683 0.00164 0.02530 -0.00349 0.02175 -3.11508 D5 -0.84125 -0.00094 0.02179 -0.00386 0.01797 -0.82328 D6 1.21990 0.00135 0.02131 0.00491 0.02625 1.24615 D7 0.20390 0.00059 -0.07628 0.05229 -0.02402 0.17988 D8 -2.04759 0.00496 -0.07220 0.05959 -0.01258 -2.06017 D9 2.08288 0.00264 -0.07557 0.05843 -0.01713 2.06575 D10 1.20433 -0.00360 -0.01334 -0.01962 -0.03299 1.17135 D11 -0.73838 0.00256 -0.01546 -0.00611 -0.02156 -0.75994 D12 -2.97565 -0.00120 -0.01651 -0.01311 -0.02959 -3.00524 D13 -2.59360 -0.00133 -0.00018 -0.00308 -0.00328 -2.59688 D14 0.61771 -0.00232 0.00018 -0.02318 -0.02298 0.59473 D15 -1.06244 0.00035 0.01102 0.00363 0.01465 -1.04779 D16 1.06302 0.00035 0.01141 0.00199 0.01339 1.07642 D17 -3.13773 0.00021 0.01033 0.00287 0.01320 -3.12454 D18 -0.17865 0.00065 -0.00607 -0.02856 -0.03481 -0.21346 D19 -2.93401 0.00013 0.01243 -0.02436 -0.01211 -2.94612 D20 2.90813 0.00079 -0.00663 -0.01333 -0.01991 2.88822 D21 0.15276 0.00027 0.01186 -0.00913 0.00279 0.15556 D22 0.19808 -0.00147 -0.08417 0.03458 -0.04974 0.14834 D23 -3.13666 0.00055 0.00597 0.01412 0.01995 -3.11671 D24 -2.88021 -0.00273 -0.08415 0.01592 -0.06817 -2.94838 D25 0.06823 -0.00070 0.00598 -0.00455 0.00152 0.06976 D26 2.16534 0.00025 0.05333 0.06872 0.12201 2.28734 D27 0.05588 0.00057 0.05546 0.07564 0.13108 0.18696 D28 -2.02889 0.00036 0.05536 0.06738 0.12270 -1.90619 D29 -1.39315 0.00022 0.03242 0.06390 0.09635 -1.29680 D30 2.78058 0.00055 0.03455 0.07082 0.10542 2.88600 D31 0.69581 0.00034 0.03445 0.06256 0.09704 0.79285 D32 -0.28933 0.00014 -0.02365 0.01795 -0.00579 -0.29512 D33 1.79619 -0.00013 -0.02853 0.02780 -0.00073 1.79545 D34 -2.38757 -0.00015 -0.02677 0.02601 -0.00085 -2.38842 D35 -3.06006 0.00006 -0.00500 0.02337 0.01833 -3.04172 D36 -0.97454 -0.00021 -0.00988 0.03322 0.02339 -0.95115 D37 1.12489 -0.00024 -0.00812 0.03143 0.02327 1.14816 D38 2.40461 -0.00045 -0.00085 0.07383 0.07275 2.47736 D39 0.32332 0.00032 -0.00613 0.08633 0.07996 0.40328 D40 -1.78296 0.00016 -0.00240 0.07840 0.07578 -1.70717 D41 -0.53073 -0.00155 -0.09716 0.09660 -0.00034 -0.53107 D42 -2.61202 -0.00078 -0.10244 0.10910 0.00687 -2.60515 D43 1.56489 -0.00094 -0.09871 0.10116 0.00269 1.56758 D44 -0.24010 0.00091 -0.01992 0.01566 -0.00436 -0.24446 D45 1.86848 -0.00055 -0.02655 0.01444 -0.01226 1.85622 D46 -2.32669 0.00002 -0.02221 0.01150 -0.01080 -2.33749 D47 2.72626 0.00072 0.06193 -0.00597 0.05611 2.78237 D48 -1.44834 -0.00074 0.05530 -0.00719 0.04821 -1.40014 D49 0.63967 -0.00017 0.05964 -0.01013 0.04967 0.68934 D50 0.30169 -0.00053 0.02485 -0.01909 0.00574 0.30744 D51 -1.78648 0.00014 0.02885 -0.01702 0.01187 -1.77462 D52 2.36666 0.00012 0.02789 -0.01879 0.00907 2.37573 D53 -1.77051 -0.00054 0.02859 -0.02947 -0.00094 -1.77145 D54 2.42450 0.00012 0.03258 -0.02741 0.00518 2.42968 D55 0.29446 0.00010 0.03163 -0.02917 0.00238 0.29684 D56 2.38685 -0.00043 0.02641 -0.02517 0.00125 2.38810 D57 0.29867 0.00023 0.03040 -0.02310 0.00738 0.30604 D58 -1.83137 0.00021 0.02945 -0.02487 0.00457 -1.82680 Item Value Threshold Converged? Maximum Force 0.012411 0.000450 NO RMS Force 0.002237 0.000300 NO Maximum Displacement 0.314128 0.001800 NO RMS Displacement 0.077380 0.001200 NO Predicted change in Energy=-1.023514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344517 -0.237422 0.397587 2 1 0 0.411751 -0.663461 0.738306 3 1 0 1.243646 0.831375 0.277270 4 1 0 2.123204 -0.448744 1.118596 5 8 0 1.643273 -0.846899 -0.846350 6 15 0 2.962492 -0.394688 -1.636370 7 7 0 2.973309 -1.243899 -3.005725 8 8 0 3.114248 1.045798 -1.718388 9 8 0 4.127078 -1.020283 -0.744144 10 6 0 4.347578 -2.400992 -0.605406 11 1 0 3.478056 -2.891647 -0.181986 12 1 0 4.583697 -2.850093 -1.560225 13 1 0 5.185142 -2.519847 0.066546 14 6 0 2.173513 -2.008173 -3.650790 15 7 0 2.638285 -3.040749 -4.418661 16 7 0 0.832076 -1.969000 -3.775232 17 6 0 4.027638 -3.204443 -4.775279 18 6 0 1.599615 -3.599301 -5.250106 19 6 0 -0.050335 -0.917882 -3.325600 20 6 0 0.328804 -3.063044 -4.584030 21 1 0 4.354965 -4.220172 -4.577938 22 1 0 4.626383 -2.518912 -4.198068 23 1 0 4.169740 -2.998902 -5.832530 24 1 0 1.696348 -3.261248 -6.279903 25 1 0 1.637122 -4.682240 -5.249633 26 1 0 -0.833342 -0.795514 -4.065363 27 1 0 0.485301 0.010926 -3.233862 28 1 0 -0.502117 -1.144876 -2.367895 29 1 0 -0.162270 -3.808333 -3.966344 30 1 0 -0.391717 -2.697334 -5.305472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080579 0.000000 3 H 1.080268 1.771762 0.000000 4 H 1.082065 1.766294 1.766396 0.000000 5 O 1.417074 2.015300 2.058842 2.061522 0.000000 6 P 2.603758 3.495369 2.849505 2.880480 1.602799 7 N 3.904932 4.573430 4.251653 4.285438 2.567003 8 O 3.042360 4.032419 2.743680 3.356233 2.550788 9 O 3.107904 4.016047 3.575766 2.794990 2.491946 10 C 3.834763 4.507251 4.567462 3.425098 3.128342 11 H 3.454389 3.900510 4.366280 3.081382 2.826447 12 H 4.599062 5.241159 5.299579 4.358508 3.628842 13 H 4.479895 5.165530 5.177884 3.843403 4.022061 14 C 4.495792 4.916932 4.935316 5.018106 3.081330 15 N 5.720902 6.099447 6.244207 6.135553 4.308646 16 N 4.546798 4.717323 4.943102 5.284670 3.239676 17 C 6.539182 7.066177 7.040362 6.779271 5.165239 18 C 6.577518 6.774309 7.092918 7.124642 5.193331 19 C 4.033703 4.097998 4.208914 4.969430 3.003336 20 C 5.816556 5.838848 6.295687 6.524905 4.539755 21 H 7.048471 7.514092 7.666256 7.187136 5.714629 22 H 6.090640 6.750824 6.534217 6.230443 4.788381 23 H 7.377128 7.921658 7.782205 7.681782 5.989670 24 H 7.338677 7.593020 7.742805 7.926549 5.946040 25 H 7.192574 7.314885 7.816741 7.662448 5.839416 26 H 4.997245 4.964165 5.081251 5.977863 4.061811 27 H 3.739967 4.029681 3.684600 4.673106 2.788724 28 H 3.446944 3.273439 3.734991 4.419562 2.646996 29 H 5.836583 5.688010 6.442961 6.508982 4.665237 30 H 6.449074 6.427243 6.803911 7.256007 5.239185 6 7 8 9 10 6 P 0.000000 7 N 1.611338 0.000000 8 O 1.450777 2.630553 0.000000 9 O 1.594898 2.548713 2.498732 0.000000 10 C 2.647000 2.998168 3.826250 1.405072 0.000000 11 H 2.935276 3.308073 4.242212 2.058945 1.084479 12 H 2.943318 2.694936 4.166805 2.054920 1.081260 13 H 3.515168 3.994884 4.493152 2.006343 1.080352 14 C 2.698835 1.280585 3.734421 3.638809 3.762343 15 N 3.853296 2.310259 4.921166 4.449816 4.227515 16 N 3.404682 2.388051 4.304407 4.576526 4.753227 17 C 4.345344 2.843706 5.314453 4.585902 4.258608 18 C 5.018572 3.531600 6.028605 5.774348 5.528154 19 C 3.493473 3.057945 4.056323 4.911739 5.379657 20 C 4.769186 3.576834 5.731769 5.774468 5.693708 21 H 5.022562 3.638547 6.119382 4.998920 4.369266 22 H 3.720640 2.404162 4.598100 3.797998 3.605393 23 H 5.084008 3.535861 5.865136 5.459709 5.264214 24 H 5.602025 4.052230 6.431835 6.447868 6.322103 25 H 5.761543 4.317720 6.889268 6.317376 5.841191 26 H 4.524270 3.976742 4.947948 5.973842 6.433568 27 H 2.975396 2.795857 3.206086 4.530412 5.257692 28 H 3.619589 3.534858 4.277734 4.907295 5.310720 29 H 5.181301 4.163047 6.273074 6.046015 5.797866 30 H 5.478613 4.327206 6.258594 6.636093 6.681270 11 12 13 14 15 11 H 0.000000 12 H 1.767403 0.000000 13 H 1.764694 1.765555 0.000000 14 C 3.809850 3.299739 4.811477 0.000000 15 N 4.321673 3.462894 5.184101 1.368156 0.000000 16 N 4.556743 4.444912 5.831970 1.347766 2.196596 17 C 4.636618 3.281972 5.025113 2.476553 1.443701 18 C 5.451161 4.804298 6.502924 2.327844 1.442954 19 C 5.121289 5.322052 6.440743 2.497996 3.595834 20 C 5.415271 5.224257 6.745884 2.320913 2.315501 21 H 4.675290 3.322051 5.015130 3.242110 2.088875 22 H 4.193627 2.658894 4.301064 2.564555 2.067247 23 H 5.693731 4.294891 6.004968 3.118727 2.084738 24 H 6.363622 5.548080 7.280026 2.951291 2.097639 25 H 5.681224 5.064662 6.747307 3.161431 2.094597 26 H 6.169485 6.311999 7.501210 3.268576 4.149469 27 H 5.166766 5.270991 6.275828 2.664705 3.918138 28 H 4.865305 5.424537 6.337347 3.090323 4.202630 29 H 5.330446 5.406647 6.820500 2.965810 2.938857 30 H 6.423629 6.229363 7.745415 3.129428 3.175733 16 17 18 19 20 16 N 0.000000 17 C 3.569037 0.000000 18 C 2.328572 2.505328 0.000000 19 C 1.444184 4.894874 3.689995 0.000000 20 C 1.450645 3.706472 1.531727 2.515773 0.000000 21 H 4.257095 1.085261 2.903316 5.646250 4.189147 22 H 3.857196 1.077785 3.381619 5.019581 4.349050 23 H 4.053785 1.086379 2.702820 5.331452 4.039264 24 H 2.947923 2.775254 1.088172 4.155740 2.187566 25 H 3.191180 2.850169 1.083589 4.551901 2.185525 26 H 2.057878 5.471384 3.896680 1.084124 2.600248 27 H 2.081692 5.026203 4.282601 1.076107 3.361062 28 H 2.107095 5.527748 4.329967 1.082973 3.046482 29 H 2.099618 4.309801 2.189972 2.962733 1.085425 30 H 2.090401 4.479840 2.186782 2.683819 1.083224 21 22 23 24 25 21 H 0.000000 22 H 1.764158 0.000000 23 H 1.760627 1.763627 0.000000 24 H 3.299161 3.670178 2.527180 0.000000 25 H 2.837491 3.836856 3.096377 1.756184 0.000000 26 H 6.237752 5.726807 5.745314 4.169336 4.755242 27 H 5.889230 4.947559 5.421000 4.631644 5.236013 28 H 6.158976 5.615962 6.104700 4.961460 5.039216 29 H 4.577016 4.964625 4.785827 3.017668 2.376627 30 H 5.037791 5.141937 4.601698 2.372242 2.838866 26 27 28 29 30 26 H 0.000000 27 H 1.755152 0.000000 28 H 1.764415 1.749506 0.000000 29 H 3.088239 3.942413 3.124826 0.000000 30 H 2.312968 3.520710 3.324405 1.755058 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.924713 1.486462 0.913798 2 1 0 2.777749 2.225726 1.688099 3 1 0 3.357864 1.946285 0.037487 4 1 0 3.582934 0.708286 1.277188 5 8 0 1.647903 0.952420 0.609409 6 15 0 1.523380 -0.155799 -0.541812 7 7 0 -0.045305 -0.507053 -0.652529 8 8 0 2.237164 0.196930 -1.754597 9 8 0 2.193504 -1.433080 0.138766 10 6 0 1.640185 -2.112251 1.237306 11 1 0 1.541972 -1.451752 2.091818 12 1 0 0.671360 -2.522076 0.987212 13 1 0 2.318984 -2.915382 1.485037 14 6 0 -1.151989 -0.043646 -0.204868 15 7 0 -2.218663 -0.863057 0.045376 16 7 0 -1.532080 1.223467 0.052869 17 6 0 -2.289636 -2.234861 -0.398913 18 6 0 -3.425400 -0.111025 0.291035 19 6 0 -0.811138 2.429858 -0.279591 20 6 0 -2.879290 1.289145 0.586799 21 1 0 -2.581405 -2.886019 0.418800 22 1 0 -1.324456 -2.539313 -0.769529 23 1 0 -3.024027 -2.333815 -1.193330 24 1 0 -4.078409 -0.120680 -0.579370 25 1 0 -3.978872 -0.520483 1.127800 26 1 0 -1.531976 3.180687 -0.582860 27 1 0 -0.134369 2.251798 -1.097079 28 1 0 -0.238777 2.808332 0.558258 29 1 0 -2.865356 1.513505 1.648691 30 1 0 -3.444812 2.066125 0.086939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9736188 0.4692603 0.3768837 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1183.2723543365 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.38D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999603 -0.027120 -0.001858 -0.007453 Ang= -3.23 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 0.006110 0.000367 0.003437 Ang= 0.80 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) = -1003.11815184 A.U. after 12 cycles NFock= 12 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 -0.000654659 -0.000277507 -0.001267149 2 1 0.000041288 0.000158114 0.000151369 3 1 -0.000011973 0.000220051 0.000215704 4 1 0.000109561 0.000125901 0.000312970 5 8 -0.000493193 -0.002628881 0.000652510 6 15 0.001318342 -0.002770210 -0.004513795 7 7 -0.003978463 -0.004641372 0.005220202 8 8 -0.000946877 0.004104885 -0.000189520 9 8 0.002075688 0.001303566 -0.000980713 10 6 -0.001408207 0.000272402 0.000651387 11 1 0.000177543 -0.000287666 -0.000210463 12 1 0.000062730 -0.000091625 0.000110731 13 1 -0.000053154 0.000051734 0.000073060 14 6 0.007290520 0.000689807 -0.003768496 15 7 0.000224171 0.002766339 0.002377541 16 7 -0.003554109 0.000526664 -0.002378168 17 6 -0.000909389 -0.000717831 0.000734330 18 6 -0.000732908 -0.002060671 0.001107016 19 6 -0.002021794 -0.000844732 0.003665112 20 6 0.000317967 0.001811599 -0.000040481 21 1 -0.000544837 -0.000120814 -0.000176254 22 1 -0.000632467 -0.000023276 -0.000232973 23 1 0.000769131 0.000668563 -0.000347891 24 1 -0.000245503 0.000786742 0.000152667 25 1 0.000348515 0.000127661 -0.000216791 26 1 0.000615773 0.000758787 0.000205183 27 1 0.002219198 0.001943632 -0.000307271 28 1 -0.000093683 -0.000651358 -0.001017035 29 1 0.000715079 -0.000740051 -0.000028242 30 1 -0.000004290 -0.000460455 0.000045458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290520 RMS 0.001752570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260720 RMS 0.001354394 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 22 DE= -1.13D-03 DEPred=-1.02D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 1.6414D+00 1.8462D+00 Trust test= 1.11D+00 RLast= 6.15D-01 DXMaxT set to 1.64D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00372 0.00620 0.00967 0.01387 Eigenvalues --- 0.01686 0.01786 0.01789 0.02179 0.02608 Eigenvalues --- 0.02938 0.03279 0.04264 0.04491 0.04985 Eigenvalues --- 0.05639 0.05963 0.07265 0.07799 0.07863 Eigenvalues --- 0.07992 0.08352 0.08491 0.08903 0.10321 Eigenvalues --- 0.10401 0.10719 0.10744 0.10767 0.14648 Eigenvalues --- 0.15581 0.15663 0.15925 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16013 0.16039 0.16119 Eigenvalues --- 0.16210 0.16347 0.16942 0.18754 0.20132 Eigenvalues --- 0.21989 0.22906 0.23084 0.23937 0.24560 Eigenvalues --- 0.25140 0.25615 0.26099 0.28002 0.31308 Eigenvalues --- 0.31984 0.33138 0.33638 0.33727 0.33832 Eigenvalues --- 0.33907 0.33974 0.34002 0.34029 0.34150 Eigenvalues --- 0.34772 0.35075 0.35172 0.35482 0.35645 Eigenvalues --- 0.36267 0.38316 0.40985 0.43442 0.44159 Eigenvalues --- 0.44770 0.45411 0.46970 0.47572 0.54765 Eigenvalues --- 0.69528 0.73805 0.88511 1.26061 RFO step: Lambda=-1.95869636D-03 EMin= 1.97279798D-03 Quartic linear search produced a step of 0.18804. Iteration 1 RMS(Cart)= 0.18743715 RMS(Int)= 0.00610199 Iteration 2 RMS(Cart)= 0.01336614 RMS(Int)= 0.00011168 Iteration 3 RMS(Cart)= 0.00008437 RMS(Int)= 0.00010867 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04200 -0.00005 0.00004 0.00052 0.00056 2.04256 R2 2.04141 0.00019 -0.00001 0.00008 0.00006 2.04147 R3 2.04481 0.00026 -0.00017 0.00004 -0.00013 2.04468 R4 2.67788 -0.00031 0.00043 0.00309 0.00351 2.68139 R5 3.02885 0.00154 -0.00233 -0.01004 -0.01237 3.01648 R6 3.04499 -0.00415 0.00283 -0.00098 0.00185 3.04684 R7 2.74157 0.00399 -0.00030 0.00289 0.00259 2.74416 R8 3.01392 -0.00006 -0.00115 -0.00790 -0.00905 3.00487 R9 2.41995 -0.00490 0.00186 -0.00073 0.00113 2.42108 R10 2.65520 -0.00008 -0.00007 -0.00065 -0.00072 2.65448 R11 2.04937 -0.00009 0.00002 -0.00069 -0.00068 2.04869 R12 2.04329 -0.00005 -0.00027 -0.00045 -0.00072 2.04257 R13 2.04157 -0.00000 0.00004 0.00012 0.00016 2.04173 R14 2.58544 -0.00380 0.00130 0.00433 0.00561 2.59105 R15 2.54691 0.00136 -0.00083 0.00902 0.00833 2.55524 R16 2.72820 -0.00124 -0.00015 -0.00571 -0.00585 2.72235 R17 2.72679 0.00079 -0.00060 -0.00304 -0.00381 2.72297 R18 2.72911 0.00123 0.00090 0.00668 0.00758 2.73669 R19 2.74132 -0.00084 0.00082 0.00008 0.00101 2.74233 R20 2.05085 -0.00008 0.00052 0.00385 0.00437 2.05522 R21 2.03672 -0.00049 0.00033 0.00024 0.00057 2.03729 R22 2.05296 0.00057 -0.00028 0.00135 0.00107 2.05403 R23 2.89454 0.00020 0.00155 0.00616 0.00766 2.90221 R24 2.05635 0.00008 -0.00011 -0.00015 -0.00026 2.05609 R25 2.04769 -0.00012 0.00055 0.00347 0.00401 2.05170 R26 2.04870 -0.00050 0.00006 0.00077 0.00083 2.04953 R27 2.03355 0.00276 0.00141 0.01170 0.01311 2.04666 R28 2.04652 -0.00072 -0.00072 -0.00314 -0.00386 2.04266 R29 2.05116 0.00017 -0.00056 -0.00163 -0.00219 2.04896 R30 2.04700 -0.00018 0.00013 0.00054 0.00068 2.04767 A1 1.92261 -0.00021 0.00038 0.00274 0.00312 1.92573 A2 1.91144 -0.00018 0.00034 0.00113 0.00146 1.91290 A3 1.86419 0.00025 -0.00044 -0.00189 -0.00233 1.86185 A4 1.91201 -0.00030 0.00062 0.00254 0.00315 1.91516 A5 1.92564 0.00022 -0.00047 -0.00265 -0.00312 1.92252 A6 1.92752 0.00023 -0.00045 -0.00194 -0.00240 1.92512 A7 2.07700 0.00062 0.00037 0.00535 0.00572 2.08272 A8 1.85013 -0.00314 -0.00305 -0.00951 -0.01252 1.83761 A9 1.97588 0.00091 0.00042 0.00036 0.00074 1.97663 A10 1.78707 0.00035 0.00283 0.01453 0.01732 1.80439 A11 2.06524 0.00012 0.00225 0.00285 0.00508 2.07032 A12 1.83774 0.00216 -0.00241 -0.00717 -0.00952 1.82822 A13 1.92273 -0.00029 -0.00011 0.00019 0.00004 1.92277 A14 2.40152 -0.00260 -0.01749 -0.05073 -0.06821 2.33331 A15 2.15949 -0.00100 0.00283 0.00974 0.01258 2.17207 A16 1.93619 0.00052 -0.00056 0.00146 0.00091 1.93709 A17 1.93395 0.00010 -0.00042 -0.00259 -0.00301 1.93094 A18 1.86626 -0.00019 -0.00010 -0.00213 -0.00223 1.86403 A19 1.90917 -0.00027 0.00021 -0.00017 0.00004 1.90920 A20 1.90603 -0.00010 0.00029 0.00176 0.00205 1.90808 A21 1.91160 -0.00006 0.00060 0.00172 0.00231 1.91392 A22 2.11879 0.00472 0.00044 0.00764 0.00803 2.12682 A23 2.27942 -0.00626 -0.00062 -0.00692 -0.00761 2.27180 A24 1.88412 0.00153 0.00034 -0.00044 -0.00005 1.88408 A25 2.15451 0.00031 0.00003 0.00142 0.00153 2.15604 A26 1.95089 -0.00075 0.00110 0.00146 0.00238 1.95327 A27 2.10192 0.00046 0.00029 -0.00284 -0.00246 2.09946 A28 2.21498 -0.00360 -0.00210 -0.00807 -0.01076 2.20422 A29 1.95504 -0.00078 0.00082 0.00112 0.00152 1.95656 A30 2.10659 0.00444 0.00006 0.00729 0.00665 2.11323 A31 1.92993 -0.00061 0.00074 -0.00070 0.00003 1.92996 A32 1.90732 -0.00072 0.00078 -0.00400 -0.00323 1.90409 A33 1.92284 0.00105 -0.00095 0.00509 0.00414 1.92698 A34 1.90749 0.00061 -0.00141 -0.00446 -0.00589 1.90160 A35 1.89082 0.00007 -0.00048 -0.00113 -0.00161 1.88921 A36 1.90518 -0.00039 0.00133 0.00526 0.00658 1.91176 A37 1.78352 0.00054 0.00098 0.00546 0.00615 1.78967 A38 1.94020 -0.00022 0.00132 0.00265 0.00397 1.94416 A39 1.94088 -0.00024 -0.00095 -0.00622 -0.00706 1.93382 A40 1.95683 -0.00057 0.00162 0.00246 0.00409 1.96091 A41 1.95888 0.00023 -0.00202 -0.00353 -0.00546 1.95342 A42 1.88369 0.00025 -0.00081 -0.00069 -0.00152 1.88217 A43 1.88705 0.00084 -0.00178 0.00283 0.00103 1.88808 A44 1.92902 -0.00157 0.00058 -0.00599 -0.00545 1.92357 A45 1.95807 -0.00039 0.00226 0.00120 0.00345 1.96153 A46 1.89679 -0.00005 -0.00234 -0.01159 -0.01397 1.88281 A47 1.90264 0.00003 0.00081 0.00093 0.00174 1.90438 A48 1.88933 0.00115 0.00037 0.01208 0.01243 1.90176 A49 1.79123 -0.00042 0.00083 0.00004 0.00082 1.79205 A50 1.93641 0.00040 -0.00030 -0.00362 -0.00396 1.93245 A51 1.92568 0.00038 -0.00108 0.00111 0.00003 1.92571 A52 1.96322 -0.00085 0.00087 -0.00666 -0.00568 1.95754 A53 1.96107 0.00038 0.00024 0.01011 0.01025 1.97132 A54 1.88587 0.00012 -0.00054 -0.00094 -0.00147 1.88440 D1 3.11470 -0.00002 -0.00011 -0.00217 -0.00227 3.11242 D2 1.02510 -0.00004 -0.00004 -0.00286 -0.00290 1.02220 D3 -1.09129 0.00004 -0.00021 -0.00301 -0.00322 -1.09451 D4 -3.11508 0.00161 -0.00674 0.01406 0.00726 -3.10782 D5 -0.82328 -0.00012 -0.00595 0.01028 0.00431 -0.81897 D6 1.24615 0.00018 -0.00419 0.01951 0.01540 1.26155 D7 0.17988 0.00221 0.02814 0.16350 0.19159 0.37147 D8 -2.06017 0.00372 0.02854 0.16945 0.19798 -1.86219 D9 2.06575 0.00224 0.02913 0.17318 0.20236 2.26810 D10 1.17135 -0.00192 -0.00049 -0.06405 -0.06461 1.10674 D11 -0.75994 0.00065 0.00256 -0.05671 -0.05410 -0.81405 D12 -3.00524 -0.00080 0.00150 -0.05544 -0.05392 -3.05916 D13 -2.59688 -0.00068 -0.00054 0.00125 0.00075 -2.59613 D14 0.59473 -0.00063 -0.00440 -0.00714 -0.01158 0.58315 D15 -1.04779 0.00020 -0.00196 0.01592 0.01396 -1.03383 D16 1.07642 0.00028 -0.00236 0.01493 0.01256 1.08898 D17 -3.12454 0.00014 -0.00194 0.01426 0.01233 -3.11221 D18 -0.21346 0.00042 -0.00395 -0.02218 -0.02622 -0.23968 D19 -2.94612 0.00029 -0.00760 -0.02161 -0.02936 -2.97548 D20 2.88822 0.00015 -0.00090 -0.01572 -0.01658 2.87164 D21 0.15556 0.00002 -0.00455 -0.01515 -0.01972 0.13584 D22 0.14834 -0.00105 0.02668 0.00562 0.03207 0.18041 D23 -3.11671 -0.00024 0.00120 0.00941 0.01057 -3.10615 D24 -2.94838 -0.00111 0.02320 -0.00213 0.02084 -2.92754 D25 0.06976 -0.00030 -0.00228 0.00167 -0.00066 0.06910 D26 2.28734 0.00018 0.00011 0.02287 0.02300 2.31034 D27 0.18696 0.00026 0.00090 0.03139 0.03230 0.21925 D28 -1.90619 0.00055 -0.00063 0.02429 0.02367 -1.88252 D29 -1.29680 0.00005 0.00424 0.02331 0.02755 -1.26925 D30 2.88600 0.00013 0.00503 0.03183 0.03686 2.92285 D31 0.79285 0.00042 0.00350 0.02473 0.02823 0.82108 D32 -0.29512 0.00018 0.00903 0.02114 0.03022 -0.26490 D33 1.79545 -0.00029 0.01207 0.02838 0.04047 1.83592 D34 -2.38842 -0.00029 0.01130 0.02509 0.03645 -2.35197 D35 -3.04172 0.00008 0.00559 0.02061 0.02619 -3.01554 D36 -0.95115 -0.00039 0.00863 0.02784 0.03643 -0.91472 D37 1.14816 -0.00038 0.00785 0.02456 0.03241 1.18058 D38 2.47736 -0.00047 0.01405 -0.02341 -0.00927 2.46810 D39 0.40328 -0.00001 0.01766 -0.00758 0.01015 0.41343 D40 -1.70717 -0.00011 0.01528 -0.01963 -0.00428 -1.71145 D41 -0.53107 -0.00095 0.04153 -0.02699 0.01448 -0.51658 D42 -2.60515 -0.00049 0.04514 -0.01116 0.03390 -2.57125 D43 1.56758 -0.00059 0.04276 -0.02321 0.01948 1.58706 D44 -0.24446 0.00047 0.00771 0.01187 0.01955 -0.22491 D45 1.85622 -0.00057 0.00906 0.00232 0.01145 1.86767 D46 -2.33749 0.00009 0.00748 -0.00046 0.00710 -2.33039 D47 2.78237 0.00061 -0.01596 0.01419 -0.00206 2.78031 D48 -1.40014 -0.00043 -0.01461 0.00464 -0.01016 -1.41029 D49 0.68934 0.00022 -0.01619 0.00186 -0.01451 0.67483 D50 0.30744 -0.00027 -0.00956 -0.01829 -0.02787 0.27956 D51 -1.77462 -0.00008 -0.01012 -0.01076 -0.02091 -1.79553 D52 2.37573 0.00011 -0.01024 -0.01212 -0.02238 2.35335 D53 -1.77145 -0.00005 -0.01242 -0.02577 -0.03818 -1.80963 D54 2.42968 0.00014 -0.01297 -0.01824 -0.03122 2.39846 D55 0.29684 0.00033 -0.01309 -0.01960 -0.03268 0.26416 D56 2.38810 -0.00013 -0.01107 -0.02409 -0.03519 2.35291 D57 0.30604 0.00006 -0.01163 -0.01656 -0.02823 0.27781 D58 -1.82680 0.00025 -0.01175 -0.01792 -0.02969 -1.85649 Item Value Threshold Converged? Maximum Force 0.006261 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.737935 0.001800 NO RMS Displacement 0.189882 0.001200 NO Predicted change in Energy=-1.185990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272923 -0.495676 0.404510 2 1 0 0.411250 -1.053959 0.742343 3 1 0 1.019245 0.546916 0.279219 4 1 0 2.073778 -0.592659 1.125579 5 8 0 1.659947 -1.057546 -0.839630 6 15 0 2.892747 -0.426141 -1.633071 7 7 0 3.000095 -1.276852 -2.998477 8 8 0 2.838099 1.022460 -1.718541 9 8 0 4.152916 -0.877489 -0.774754 10 6 0 4.545953 -2.212159 -0.581540 11 1 0 3.756607 -2.784681 -0.107758 12 1 0 4.807093 -2.672578 -1.523942 13 1 0 5.411037 -2.192433 0.065441 14 6 0 2.175375 -2.005793 -3.654147 15 7 0 2.590354 -3.086881 -4.388335 16 7 0 0.837487 -1.885631 -3.809060 17 6 0 3.967882 -3.336812 -4.727884 18 6 0 1.531664 -3.618067 -5.208891 19 6 0 0.028011 -0.749819 -3.419255 20 6 0 0.280572 -2.965272 -4.602873 21 1 0 4.231604 -4.370970 -4.518630 22 1 0 4.598921 -2.688910 -4.141125 23 1 0 4.137648 -3.149574 -5.785038 24 1 0 1.670286 -3.354385 -6.255351 25 1 0 1.497303 -4.701078 -5.140499 26 1 0 -0.728514 -0.596110 -4.181044 27 1 0 0.636976 0.144464 -3.370226 28 1 0 -0.456278 -0.897793 -2.464278 29 1 0 -0.277325 -3.653083 -3.977335 30 1 0 -0.395657 -2.571489 -5.352405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080876 0.000000 3 H 1.080301 1.773963 0.000000 4 H 1.081995 1.767390 1.768332 0.000000 5 O 1.418933 2.015415 2.058306 2.061413 0.000000 6 P 2.603920 3.492074 2.848457 2.882463 1.596251 7 N 3.895340 4.554727 4.241838 4.281825 2.550433 8 O 3.043330 4.032005 2.743250 3.358842 2.546950 9 O 3.135411 4.041385 3.599956 2.831115 2.500305 10 C 3.825092 4.493314 4.559723 3.413017 3.119098 11 H 3.416233 3.861280 4.329254 3.026218 2.813293 12 H 4.576918 5.203788 5.288131 4.337861 3.602935 13 H 4.485302 5.172252 5.180500 3.849737 4.022164 14 C 4.423525 4.831899 4.829528 4.985284 3.014356 15 N 5.605473 5.933390 6.120370 6.073816 4.192512 16 N 4.458223 4.646356 4.760709 5.248891 3.190561 17 C 6.455720 6.912629 6.989198 6.736545 5.063609 18 C 6.428572 6.576257 6.908619 7.040774 5.065882 19 C 4.029340 4.190260 4.042621 4.986520 3.067960 20 C 5.670763 5.678163 6.059368 6.454460 4.438929 21 H 6.928852 7.299007 7.584472 7.126636 5.579179 22 H 6.044446 6.637614 6.544012 6.205545 4.711559 23 H 7.318492 7.802843 7.756526 7.652059 5.913767 24 H 7.258365 7.472941 7.638365 7.891011 5.882653 25 H 6.962964 7.006341 7.559321 7.514996 5.639082 26 H 5.004313 5.074291 4.924949 6.001092 4.133124 27 H 3.881087 4.289568 3.691416 4.777030 2.982484 28 H 3.373690 3.325569 3.433822 4.402427 2.672716 29 H 5.618990 5.431845 6.118770 6.397938 4.509437 30 H 6.343125 6.332452 6.591024 7.209588 5.184850 6 7 8 9 10 6 P 0.000000 7 N 1.612317 0.000000 8 O 1.452148 2.636534 0.000000 9 O 1.590110 2.536420 2.495853 0.000000 10 C 2.651164 3.017625 3.830443 1.404690 0.000000 11 H 2.938630 3.346956 4.234690 2.058962 1.084121 12 H 2.953491 2.718004 4.191433 2.052212 1.080880 13 H 3.513761 4.004812 4.487554 2.004464 1.080436 14 C 2.663583 1.281180 3.654599 3.670782 3.886277 15 N 3.842194 2.318576 4.906715 4.514529 4.368203 16 N 3.330035 2.388416 4.102403 4.606021 4.927091 17 C 4.382441 2.858478 5.416254 4.659371 4.334880 18 C 4.982713 3.538857 5.951790 5.834663 5.698675 19 C 3.391451 3.047640 3.732291 4.901482 5.531987 20 C 4.700040 3.580595 5.546379 5.831671 5.910311 21 H 5.067609 3.660743 6.234696 5.121250 4.501106 22 H 3.784374 2.419875 4.769033 3.848716 3.591760 23 H 5.119150 3.544861 5.969178 5.501413 5.303005 24 H 5.606647 4.085555 6.411177 6.506566 6.462683 25 H 5.703017 4.309521 6.801942 6.382150 6.022715 26 H 4.431093 3.970441 4.626490 5.959055 6.586960 27 H 2.903756 2.782565 2.888577 4.488061 5.348882 28 H 3.482719 3.517893 3.885410 4.909132 5.504052 29 H 5.094908 4.164867 6.055470 6.130863 6.072207 30 H 5.408287 4.329919 6.048025 6.671884 6.878211 11 12 13 14 15 11 H 0.000000 12 H 1.766823 0.000000 13 H 1.765756 1.766755 0.000000 14 C 3.960283 3.450843 4.933526 0.000000 15 N 4.446888 3.645590 5.347186 1.371127 0.000000 16 N 4.798874 4.647453 6.001937 1.352176 2.202522 17 C 4.657795 3.377977 5.135003 2.477419 1.440605 18 C 5.627297 5.020083 6.700787 2.330454 1.440936 19 C 5.386011 5.488975 6.572763 2.498763 3.600913 20 C 5.685200 5.482233 6.979406 2.326147 2.322910 21 H 4.711447 3.490542 5.210642 3.251072 2.087956 22 H 4.121494 2.625500 4.312913 2.564639 2.062483 23 H 5.701741 4.339657 6.063476 3.114394 2.085385 24 H 6.516916 5.717574 7.436111 2.973226 2.098531 25 H 5.839993 5.305564 6.979429 3.151759 2.089533 26 H 6.441880 6.481887 7.633804 3.270687 4.154731 27 H 5.381049 5.360444 6.329024 2.659114 3.910731 28 H 5.182851 5.633576 6.519276 3.093388 4.216168 29 H 5.656886 5.729907 7.129866 2.972162 2.951794 30 H 6.692763 6.460337 7.950750 3.132778 3.179831 16 17 18 19 20 16 N 0.000000 17 C 3.570650 0.000000 18 C 2.332969 2.499126 0.000000 19 C 1.448195 4.891588 3.700083 0.000000 20 C 1.451178 3.708089 1.535783 2.524475 0.000000 21 H 4.266196 1.087575 2.886693 5.656108 4.194489 22 H 3.860558 1.078088 3.378095 5.017409 4.351750 23 H 4.048840 1.086947 2.709720 5.314591 4.038380 24 H 2.972395 2.759059 1.088036 4.186200 2.193945 25 H 3.183525 2.852234 1.085713 4.553455 2.186892 26 H 2.062425 5.465036 3.911150 1.084563 2.609430 27 H 2.086640 5.005741 4.282265 1.083044 3.364060 28 H 2.111419 5.535876 4.345654 1.080932 3.064475 29 H 2.096427 4.322631 2.188698 2.972142 1.084265 30 H 2.091162 4.473949 2.197837 2.689804 1.083582 21 22 23 24 25 21 H 0.000000 22 H 1.762600 0.000000 23 H 1.761938 1.768456 0.000000 24 H 3.257298 3.672834 2.520122 0.000000 25 H 2.823490 3.829831 3.129540 1.756816 0.000000 26 H 6.242299 5.723894 5.724728 4.202984 4.767135 27 H 5.884668 4.931460 5.379285 4.651195 5.230039 28 H 6.185431 5.619160 6.099354 4.992930 5.044167 29 H 4.597695 4.973352 4.797218 3.011937 2.366548 30 H 5.034367 5.140700 4.590447 2.386705 2.857158 26 27 28 29 30 26 H 0.000000 27 H 1.752267 0.000000 28 H 1.764202 1.761319 0.000000 29 H 3.096797 3.952960 3.148490 0.000000 30 H 2.320561 3.517352 3.338594 1.753473 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.766705 1.477883 1.143368 2 1 0 2.559423 2.072020 2.022190 3 1 0 3.124306 2.106574 0.340923 4 1 0 3.510388 0.728189 1.379188 5 8 0 1.544681 0.859486 0.772408 6 15 0 1.499685 -0.066087 -0.527326 7 7 0 -0.035446 -0.541397 -0.657780 8 8 0 2.142032 0.535803 -1.682251 9 8 0 2.290505 -1.370352 -0.077941 10 6 0 1.876475 -2.236992 0.947080 11 1 0 1.792451 -1.710039 1.890785 12 1 0 0.925635 -2.689184 0.702690 13 1 0 2.632641 -3.004031 1.031973 14 6 0 -1.144796 -0.083466 -0.209377 15 7 0 -2.196823 -0.907586 0.097304 16 7 0 -1.536096 1.191766 0.012091 17 6 0 -2.271836 -2.287387 -0.309964 18 6 0 -3.400438 -0.164074 0.370796 19 6 0 -0.837934 2.388244 -0.410143 20 6 0 -2.871478 1.263116 0.575636 21 1 0 -2.553026 -2.919013 0.529559 22 1 0 -1.307122 -2.600113 -0.675755 23 1 0 -3.015231 -2.411519 -1.093168 24 1 0 -4.104123 -0.229797 -0.456446 25 1 0 -3.895092 -0.544466 1.259273 26 1 0 -1.576297 3.117229 -0.725861 27 1 0 -0.201716 2.170326 -1.259096 28 1 0 -0.235637 2.813954 0.380061 29 1 0 -2.831392 1.537902 1.623738 30 1 0 -3.459872 2.010351 0.056424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9656551 0.4763597 0.3787618 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1185.1716751617 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999613 -0.023568 -0.004029 -0.014194 Ang= -3.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.11982039 A.U. after 12 cycles NFock= 12 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 -0.000451547 -0.001028183 -0.002683105 2 1 0.000322679 0.000551156 0.000195600 3 1 -0.000013538 0.000147368 0.000652554 4 1 -0.000057224 0.000413475 0.000497154 5 8 -0.003016086 -0.004070345 0.004072055 6 15 0.005433287 0.002316562 -0.007580719 7 7 -0.003309680 -0.008057729 0.002653003 8 8 -0.001737371 0.004416960 0.000979515 9 8 0.001806907 0.002490121 0.001885500 10 6 -0.001328893 -0.000030683 -0.000178086 11 1 0.000137436 -0.000231988 -0.000119529 12 1 0.000194221 -0.000313960 0.000013571 13 1 -0.000135684 -0.000225186 -0.000039327 14 6 0.001721483 -0.002948332 -0.005900122 15 7 -0.001873660 0.007520565 0.004122007 16 7 -0.000022493 0.001274692 -0.001988788 17 6 0.001171085 -0.002691013 0.002193628 18 6 -0.003270894 -0.003738766 0.000703959 19 6 0.002417812 0.002433500 -0.000386292 20 6 0.002018684 0.002019750 0.001270154 21 1 -0.001088948 0.001174781 -0.000603885 22 1 -0.000393164 0.000277165 -0.001077829 23 1 0.000876712 0.000993176 0.000128172 24 1 -0.000181983 0.001246651 0.000200822 25 1 0.000085668 0.001341108 -0.000889500 26 1 0.000308593 -0.000291868 0.000593025 27 1 -0.000200903 -0.002116636 0.001344228 28 1 -0.000292537 -0.000855710 0.000340819 29 1 -0.000012527 -0.001264929 0.000152143 30 1 0.000892564 -0.000751702 -0.000550727 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057729 RMS 0.002301422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007595513 RMS 0.001509215 Search for a local minimum. Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -1.67D-03 DEPred=-1.19D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 2.7605D+00 1.2072D+00 Trust test= 1.41D+00 RLast= 4.02D-01 DXMaxT set to 1.64D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00340 0.00398 0.00696 0.01137 Eigenvalues --- 0.01678 0.01786 0.01789 0.02004 0.02609 Eigenvalues --- 0.02914 0.03296 0.04386 0.04474 0.05074 Eigenvalues --- 0.05627 0.05948 0.07227 0.07797 0.07888 Eigenvalues --- 0.08337 0.08431 0.08526 0.09028 0.10334 Eigenvalues --- 0.10430 0.10740 0.10768 0.10792 0.14729 Eigenvalues --- 0.15285 0.15608 0.15933 0.15995 0.16001 Eigenvalues --- 0.16003 0.16007 0.16028 0.16102 0.16111 Eigenvalues --- 0.16205 0.16252 0.16903 0.18867 0.20054 Eigenvalues --- 0.22018 0.22848 0.22984 0.24115 0.24800 Eigenvalues --- 0.25155 0.25606 0.26373 0.28031 0.31308 Eigenvalues --- 0.32017 0.33359 0.33639 0.33730 0.33832 Eigenvalues --- 0.33905 0.33959 0.34002 0.34085 0.34154 Eigenvalues --- 0.34830 0.35092 0.35172 0.35636 0.35854 Eigenvalues --- 0.36315 0.40404 0.43360 0.43421 0.44042 Eigenvalues --- 0.45123 0.46957 0.47514 0.49110 0.64787 Eigenvalues --- 0.66294 0.75183 0.88599 1.21102 RFO step: Lambda=-2.47845708D-03 EMin= 2.53626739D-03 Quartic linear search produced a step of 0.62039. Iteration 1 RMS(Cart)= 0.13904880 RMS(Int)= 0.00913610 Iteration 2 RMS(Cart)= 0.04335190 RMS(Int)= 0.00048148 Iteration 3 RMS(Cart)= 0.00071350 RMS(Int)= 0.00035822 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00035822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04256 -0.00048 0.00035 -0.00021 0.00014 2.04270 R2 2.04147 0.00007 0.00004 0.00002 0.00006 2.04154 R3 2.04468 0.00025 -0.00008 0.00085 0.00077 2.04544 R4 2.68139 -0.00109 0.00218 -0.00003 0.00215 2.68354 R5 3.01648 0.00542 -0.00768 0.00072 -0.00696 3.00952 R6 3.04684 0.00031 0.00115 -0.01199 -0.01085 3.03599 R7 2.74416 0.00441 0.00161 0.00569 0.00730 2.75146 R8 3.00487 0.00090 -0.00561 -0.00621 -0.01182 2.99305 R9 2.42108 -0.00327 0.00070 -0.00739 -0.00669 2.41439 R10 2.65448 0.00040 -0.00045 -0.00018 -0.00063 2.65385 R11 2.04869 -0.00003 -0.00042 -0.00104 -0.00146 2.04723 R12 2.04257 0.00017 -0.00045 0.00115 0.00071 2.04327 R13 2.04173 -0.00014 0.00010 -0.00008 0.00002 2.04175 R14 2.59105 -0.00760 0.00348 -0.00493 -0.00152 2.58953 R15 2.55524 -0.00323 0.00517 -0.00055 0.00490 2.56014 R16 2.72235 0.00043 -0.00363 -0.00395 -0.00758 2.71477 R17 2.72297 0.00201 -0.00237 0.00263 -0.00000 2.72297 R18 2.73669 -0.00139 0.00470 -0.00253 0.00217 2.73887 R19 2.74233 -0.00143 0.00063 -0.00622 -0.00530 2.73703 R20 2.05522 -0.00150 0.00271 -0.00007 0.00264 2.05786 R21 2.03729 -0.00065 0.00035 0.00004 0.00040 2.03769 R22 2.05403 0.00018 0.00067 0.00126 0.00193 2.05596 R23 2.90221 -0.00205 0.00475 -0.00091 0.00364 2.90585 R24 2.05609 0.00009 -0.00016 0.00041 0.00025 2.05634 R25 2.05170 -0.00140 0.00249 -0.00039 0.00210 2.05380 R26 2.04953 -0.00067 0.00052 0.00067 0.00119 2.05072 R27 2.04666 -0.00180 0.00813 -0.00032 0.00781 2.05446 R28 2.04266 0.00055 -0.00239 0.00327 0.00088 2.04354 R29 2.04896 0.00090 -0.00136 0.00189 0.00053 2.04949 R30 2.04767 -0.00045 0.00042 -0.00018 0.00024 2.04791 A1 1.92573 -0.00052 0.00194 0.00150 0.00344 1.92917 A2 1.91290 -0.00039 0.00091 -0.00006 0.00084 1.91374 A3 1.86185 0.00049 -0.00145 -0.00096 -0.00241 1.85944 A4 1.91516 -0.00078 0.00196 -0.00126 0.00069 1.91586 A5 1.92252 0.00068 -0.00194 0.00020 -0.00174 1.92078 A6 1.92512 0.00056 -0.00149 0.00062 -0.00088 1.92424 A7 2.08272 0.00003 0.00355 0.00430 0.00785 2.09057 A8 1.83761 -0.00298 -0.00777 -0.01674 -0.02445 1.81316 A9 1.97663 0.00030 0.00046 -0.00342 -0.00307 1.97356 A10 1.80439 -0.00134 0.01074 0.01250 0.02318 1.82757 A11 2.07032 0.00129 0.00315 0.00783 0.01092 2.08124 A12 1.82822 0.00307 -0.00591 -0.00101 -0.00678 1.82144 A13 1.92277 -0.00053 0.00003 0.00166 0.00162 1.92439 A14 2.33331 -0.00071 -0.04232 0.03881 -0.00351 2.32980 A15 2.17207 -0.00333 0.00780 -0.00404 0.00376 2.17583 A16 1.93709 0.00028 0.00056 0.00032 0.00088 1.93797 A17 1.93094 0.00035 -0.00187 -0.00134 -0.00322 1.92772 A18 1.86403 0.00019 -0.00138 0.00112 -0.00026 1.86377 A19 1.90920 -0.00031 0.00002 -0.00126 -0.00124 1.90797 A20 1.90808 -0.00023 0.00127 0.00151 0.00278 1.91086 A21 1.91392 -0.00028 0.00144 -0.00026 0.00117 1.91509 A22 2.12682 0.00281 0.00498 0.01776 0.02244 2.14926 A23 2.27180 -0.00495 -0.00472 -0.01471 -0.01974 2.25207 A24 1.88408 0.00211 -0.00003 -0.00270 -0.00231 1.88176 A25 2.15604 -0.00049 0.00095 -0.00390 -0.00294 2.15310 A26 1.95327 -0.00046 0.00147 -0.00375 -0.00239 1.95088 A27 2.09946 0.00095 -0.00153 0.00142 -0.00013 2.09933 A28 2.20422 -0.00337 -0.00668 -0.00782 -0.01678 2.18744 A29 1.95656 -0.00028 0.00094 0.00399 0.00397 1.96053 A30 2.11323 0.00373 0.00412 0.01949 0.02144 2.13467 A31 1.92996 -0.00076 0.00002 -0.00619 -0.00618 1.92377 A32 1.90409 -0.00004 -0.00200 -0.00077 -0.00280 1.90129 A33 1.92698 0.00083 0.00257 0.00871 0.01127 1.93825 A34 1.90160 0.00080 -0.00365 -0.00070 -0.00439 1.89721 A35 1.88921 0.00021 -0.00100 0.00161 0.00062 1.88983 A36 1.91176 -0.00105 0.00408 -0.00276 0.00131 1.91307 A37 1.78967 -0.00082 0.00381 -0.00060 0.00290 1.79256 A38 1.94416 -0.00006 0.00246 -0.00083 0.00180 1.94597 A39 1.93382 0.00065 -0.00438 -0.00077 -0.00516 1.92866 A40 1.96091 -0.00025 0.00254 -0.00173 0.00091 1.96182 A41 1.95342 0.00044 -0.00339 0.00063 -0.00271 1.95071 A42 1.88217 0.00003 -0.00094 0.00302 0.00205 1.88421 A43 1.88808 0.00049 0.00064 0.00536 0.00599 1.89407 A44 1.92357 -0.00061 -0.00338 -0.00668 -0.01007 1.91350 A45 1.96153 -0.00118 0.00214 -0.00724 -0.00510 1.95643 A46 1.88281 0.00101 -0.00867 0.00295 -0.00574 1.87707 A47 1.90438 0.00013 0.00108 -0.00176 -0.00069 1.90369 A48 1.90176 0.00026 0.00771 0.00773 0.01544 1.91720 A49 1.79205 -0.00054 0.00051 -0.00727 -0.00633 1.78573 A50 1.93245 0.00069 -0.00245 0.00521 0.00264 1.93509 A51 1.92571 0.00062 0.00002 0.00291 0.00265 1.92836 A52 1.95754 -0.00059 -0.00353 -0.00777 -0.01173 1.94581 A53 1.97132 -0.00045 0.00636 0.00495 0.01151 1.98283 A54 1.88440 0.00028 -0.00091 0.00195 0.00115 1.88555 D1 3.11242 -0.00003 -0.00141 -0.00202 -0.00343 3.10899 D2 1.02220 -0.00008 -0.00180 -0.00336 -0.00516 1.01704 D3 -1.09451 0.00009 -0.00200 -0.00232 -0.00431 -1.09882 D4 -3.10782 0.00137 0.00450 0.04674 0.05104 -3.05678 D5 -0.81897 0.00088 0.00267 0.04098 0.04370 -0.77528 D6 1.26155 -0.00044 0.00955 0.04903 0.05874 1.32029 D7 0.37147 0.00268 0.11886 0.11931 0.23808 0.60955 D8 -1.86219 0.00396 0.12283 0.13312 0.25598 -1.60621 D9 2.26810 0.00125 0.12554 0.12649 0.25209 2.52019 D10 1.10674 -0.00089 -0.04008 -0.07048 -0.11067 0.99607 D11 -0.81405 0.00178 -0.03356 -0.05644 -0.08996 -0.90401 D12 -3.05916 -0.00157 -0.03345 -0.06650 -0.09988 3.12415 D13 -2.59613 -0.00261 0.00047 -0.03428 -0.03395 -2.63008 D14 0.58315 -0.00192 -0.00718 -0.04788 -0.05493 0.52823 D15 -1.03383 0.00016 0.00866 0.02773 0.03638 -0.99745 D16 1.08898 0.00019 0.00779 0.02543 0.03322 1.12220 D17 -3.11221 0.00016 0.00765 0.02504 0.03268 -3.07953 D18 -0.23968 0.00114 -0.01627 -0.01759 -0.03384 -0.27351 D19 -2.97548 0.00092 -0.01822 -0.00182 -0.01998 -2.99546 D20 2.87164 0.00044 -0.01029 -0.00702 -0.01720 2.85444 D21 0.13584 0.00022 -0.01223 0.00875 -0.00334 0.13250 D22 0.18041 -0.00185 0.01990 -0.09922 -0.07852 0.10189 D23 -3.10615 -0.00090 0.00655 0.02560 0.03157 -3.07458 D24 -2.92754 -0.00127 0.01293 -0.11175 -0.09747 -3.02500 D25 0.06910 -0.00033 -0.00041 0.01306 0.01262 0.08172 D26 2.31034 0.00035 0.01427 0.08560 0.09993 2.41027 D27 0.21925 -0.00015 0.02004 0.09075 0.11082 0.33007 D28 -1.88252 0.00066 0.01469 0.08925 0.10397 -1.77855 D29 -1.26925 0.00025 0.01709 0.06732 0.08438 -1.18486 D30 2.92285 -0.00025 0.02286 0.07246 0.09527 3.01813 D31 0.82108 0.00056 0.01751 0.07096 0.08842 0.90950 D32 -0.26490 -0.00005 0.01875 -0.02500 -0.00640 -0.27130 D33 1.83592 -0.00085 0.02511 -0.02779 -0.00274 1.83318 D34 -2.35197 -0.00041 0.02261 -0.02504 -0.00243 -2.35440 D35 -3.01554 0.00010 0.01625 -0.00847 0.00770 -3.00784 D36 -0.91472 -0.00070 0.02260 -0.01125 0.01136 -0.90336 D37 1.18058 -0.00026 0.02011 -0.00851 0.01167 1.19224 D38 2.46810 0.00023 -0.00575 0.00887 0.00304 2.47113 D39 0.41343 -0.00094 0.00629 0.00593 0.01213 0.42555 D40 -1.71145 -0.00002 -0.00265 0.00576 0.00301 -1.70844 D41 -0.51658 -0.00042 0.00898 -0.12480 -0.11571 -0.63229 D42 -2.57125 -0.00159 0.02103 -0.12774 -0.10662 -2.67787 D43 1.58706 -0.00067 0.01208 -0.12791 -0.11574 1.47132 D44 -0.22491 0.00016 0.01213 -0.02727 -0.01525 -0.24016 D45 1.86767 -0.00051 0.00710 -0.03800 -0.03126 1.83641 D46 -2.33039 0.00068 0.00440 -0.03036 -0.02642 -2.35681 D47 2.78031 0.00040 -0.00128 0.08765 0.08746 2.86777 D48 -1.41029 -0.00027 -0.00630 0.07692 0.07144 -1.33885 D49 0.67483 0.00092 -0.00900 0.08456 0.07629 0.75112 D50 0.27956 -0.00031 -0.01729 0.02935 0.01227 0.29183 D51 -1.79553 -0.00053 -0.01297 0.03122 0.01836 -1.77717 D52 2.35335 -0.00012 -0.01388 0.03083 0.01720 2.37055 D53 -1.80963 0.00037 -0.02368 0.03154 0.00793 -1.80170 D54 2.39846 0.00015 -0.01937 0.03341 0.01402 2.41248 D55 0.26416 0.00056 -0.02028 0.03302 0.01286 0.27702 D56 2.35291 0.00019 -0.02183 0.02840 0.00659 2.35950 D57 0.27781 -0.00003 -0.01751 0.03027 0.01268 0.29049 D58 -1.85649 0.00038 -0.01842 0.02988 0.01152 -1.84497 Item Value Threshold Converged? Maximum Force 0.007596 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.681485 0.001800 NO RMS Displacement 0.173673 0.001200 NO Predicted change in Energy=-2.291581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238551 -0.670002 0.411544 2 1 0 0.471438 -1.336430 0.780146 3 1 0 0.829513 0.312380 0.225172 4 1 0 2.039974 -0.601529 1.135854 5 8 0 1.717672 -1.235749 -0.799641 6 15 0 2.837765 -0.475930 -1.638893 7 7 0 2.993672 -1.365338 -2.967703 8 8 0 2.585967 0.952625 -1.764559 9 8 0 4.180703 -0.727734 -0.837828 10 6 0 4.699080 -1.995096 -0.525901 11 1 0 3.982286 -2.580653 0.037103 12 1 0 4.965126 -2.527130 -1.428823 13 1 0 5.582176 -1.831807 0.074798 14 6 0 2.171400 -2.039595 -3.675945 15 7 0 2.534166 -3.151284 -4.390318 16 7 0 0.851091 -1.822844 -3.888558 17 6 0 3.898567 -3.489400 -4.686789 18 6 0 1.469911 -3.605846 -5.248821 19 6 0 0.105980 -0.669000 -3.425895 20 6 0 0.243644 -2.867110 -4.687497 21 1 0 4.058084 -4.558802 -4.557191 22 1 0 4.546181 -2.958405 -4.007548 23 1 0 4.151976 -3.228379 -5.712129 24 1 0 1.663550 -3.356450 -6.290171 25 1 0 1.357960 -4.684557 -5.177841 26 1 0 -0.602617 -0.384384 -4.196949 27 1 0 0.783587 0.168253 -3.278220 28 1 0 -0.431398 -0.872426 -2.509784 29 1 0 -0.365758 -3.519628 -4.071794 30 1 0 -0.392247 -2.437750 -5.452818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080951 0.000000 3 H 1.080334 1.776173 0.000000 4 H 1.082401 1.768307 1.769121 0.000000 5 O 1.420069 2.014686 2.058100 2.062099 0.000000 6 P 2.607574 3.491663 2.851183 2.889890 1.592569 7 N 3.870821 4.517618 4.206279 4.281603 2.519021 8 O 3.030491 4.023249 2.730215 3.335551 2.544403 9 O 3.196955 4.092309 3.666372 2.914458 2.515165 10 C 3.822295 4.473539 4.567505 3.431370 3.088743 11 H 3.364354 3.798191 4.283106 2.982744 2.763581 12 H 4.552278 5.146896 5.282217 4.340739 3.550985 13 H 4.508910 5.182910 5.216125 3.897001 4.006784 14 C 4.410619 4.820898 4.748807 5.023814 3.020789 15 N 5.558171 5.855104 6.017106 6.106066 4.150771 16 N 4.468786 4.709303 4.634913 5.305635 3.261450 17 C 6.404506 6.802049 6.928203 6.759980 4.994514 18 C 6.380630 6.518868 6.762190 7.079192 5.047172 19 C 4.001082 4.274319 3.849272 4.955243 3.133044 20 C 5.640687 5.682428 5.881048 6.501621 4.466489 21 H 6.910923 7.192696 7.551363 7.221048 5.535286 22 H 5.975414 6.492791 6.513645 6.187933 4.610712 23 H 7.247945 7.699056 7.669894 7.632546 5.833434 24 H 7.232608 7.449228 7.523671 7.929510 5.886104 25 H 6.882742 6.891552 7.378428 7.549768 5.585007 26 H 4.970884 5.179910 4.700174 5.955605 4.201223 27 H 3.811039 4.339567 3.506656 4.653506 2.997848 28 H 3.371033 3.442972 3.236302 4.412680 2.770397 29 H 5.549279 5.385961 5.880211 6.436027 4.501530 30 H 6.338390 6.388169 6.426157 7.259339 5.248679 6 7 8 9 10 6 P 0.000000 7 N 1.606578 0.000000 8 O 1.456009 2.643243 0.000000 9 O 1.583854 2.520307 2.495119 0.000000 10 C 2.647850 3.044242 3.832568 1.404357 0.000000 11 H 2.923825 3.388688 4.204729 2.058685 1.083348 12 H 2.962637 2.757634 4.228690 2.049981 1.081254 13 H 3.508124 4.021786 4.484815 2.003994 1.080445 14 C 2.653050 1.277639 3.574723 3.716609 4.039050 15 N 3.849679 2.329073 4.872306 4.604873 4.577919 16 N 3.289687 2.376540 3.901845 4.646776 5.113135 17 C 4.415425 2.878495 5.476672 4.745619 4.492968 18 C 4.969807 3.541924 5.845111 5.923578 5.943738 19 C 3.270061 3.005594 3.397063 4.827515 5.591517 20 C 4.662745 3.574307 5.349806 5.907395 6.158750 21 H 5.164832 3.722587 6.351516 5.340953 4.820245 22 H 3.833001 2.455488 4.916258 3.893147 3.615689 23 H 5.088652 3.513469 5.959571 5.478399 5.358850 24 H 5.595584 4.095430 6.316656 6.555475 6.655414 25 H 5.694429 4.310160 6.703456 6.516137 6.327466 26 H 4.288154 3.925127 4.227433 5.855061 6.646727 27 H 2.705922 2.707915 2.480924 4.277698 5.252278 28 H 3.406330 3.490524 3.604256 4.907937 5.614088 29 H 5.044370 4.140743 5.834129 6.238871 6.367899 30 H 5.369147 4.334780 5.828178 6.718196 7.098737 11 12 13 14 15 11 H 0.000000 12 H 1.765723 0.000000 13 H 1.766873 1.767796 0.000000 14 C 4.166386 3.618308 5.073918 0.000000 15 N 4.693051 3.881957 5.564948 1.370321 0.000000 16 N 5.078333 4.844750 6.171826 1.354770 2.202103 17 C 4.811235 3.560598 5.315531 2.471204 1.436596 18 C 5.941720 5.288907 6.956929 2.327911 1.440935 19 C 5.538278 5.572454 6.602704 2.491389 3.603878 20 C 6.031695 5.746907 7.228502 2.329005 2.327136 21 H 5.002634 3.838893 5.587010 3.268421 2.081173 22 H 4.101203 2.647893 4.359823 2.567831 2.057162 23 H 5.788092 4.415844 6.122452 3.079275 2.090558 24 H 6.783273 5.934719 7.628434 2.970891 2.099883 25 H 6.205573 5.632164 7.319317 3.148524 2.086763 26 H 6.616051 6.576751 7.654707 3.272055 4.187188 27 H 5.364655 5.307601 6.186229 2.637955 3.914156 28 H 5.374503 5.747086 6.615403 3.081683 4.186188 29 H 6.055592 6.032303 7.444521 2.963843 2.940527 30 H 7.021125 6.700894 8.161829 3.144534 3.194047 16 17 18 19 20 16 N 0.000000 17 C 3.563944 0.000000 18 C 2.326446 2.495558 0.000000 19 C 1.449346 4.891649 3.715970 0.000000 20 C 1.448374 3.707521 1.537708 2.538165 0.000000 21 H 4.268178 1.088973 2.843434 5.659463 4.174776 22 H 3.867473 1.078299 3.379848 5.029421 4.356890 23 H 4.024523 1.087966 2.747837 5.305410 4.056531 24 H 2.963070 2.753872 1.088166 4.225221 2.196395 25 H 3.179398 2.850301 1.086825 4.556476 2.187522 26 H 2.068222 5.490149 3.972358 1.085192 2.668469 27 H 2.083635 5.006556 4.312555 1.087176 3.389842 28 H 2.109286 5.507858 4.311482 1.081395 3.029336 29 H 2.096038 4.308550 2.182317 2.960710 1.084546 30 H 2.090672 4.483733 2.207645 2.735896 1.083709 21 22 23 24 25 21 H 0.000000 22 H 1.761141 0.000000 23 H 1.764291 1.770277 0.000000 24 H 3.191029 3.698428 2.557889 0.000000 25 H 2.773390 3.809716 3.195691 1.759129 0.000000 26 H 6.267191 5.759478 5.743713 4.283721 4.826749 27 H 5.890938 4.946213 5.367222 4.719080 5.242922 28 H 6.159277 5.600972 6.067358 4.985028 4.985245 29 H 4.570107 4.944314 4.815127 3.010966 2.356185 30 H 5.010635 5.171843 4.619773 2.402389 2.861291 26 27 28 29 30 26 H 0.000000 27 H 1.752436 0.000000 28 H 1.764661 1.774738 0.000000 29 H 3.146668 3.943503 3.074387 0.000000 30 H 2.416149 3.592035 3.333649 1.754534 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.674364 1.472893 1.281473 2 1 0 2.459667 1.917733 2.242971 3 1 0 2.888814 2.237896 0.549419 4 1 0 3.520666 0.804014 1.370720 5 8 0 1.513111 0.748503 0.902861 6 15 0 1.471797 -0.002127 -0.501106 7 7 0 -0.028619 -0.569361 -0.591049 8 8 0 1.994157 0.804368 -1.595030 9 8 0 2.367603 -1.291823 -0.294206 10 6 0 2.148220 -2.266901 0.692360 11 1 0 2.148152 -1.825844 1.681862 12 1 0 1.205365 -2.768818 0.524395 13 1 0 2.958502 -2.977357 0.614533 14 6 0 -1.160677 -0.127855 -0.196237 15 7 0 -2.202034 -0.945606 0.156808 16 7 0 -1.576208 1.154468 -0.060651 17 6 0 -2.259015 -2.341488 -0.177970 18 6 0 -3.415916 -0.200872 0.376243 19 6 0 -0.823958 2.326249 -0.462713 20 6 0 -2.907604 1.244900 0.502370 21 1 0 -2.627912 -2.917137 0.669617 22 1 0 -1.266030 -2.683543 -0.422320 23 1 0 -2.922814 -2.514082 -1.022512 24 1 0 -4.114254 -0.324460 -0.449079 25 1 0 -3.908821 -0.535541 1.285215 26 1 0 -1.513956 3.052346 -0.880240 27 1 0 -0.118561 2.056890 -1.244897 28 1 0 -0.297235 2.776146 0.367691 29 1 0 -2.868228 1.563189 1.538412 30 1 0 -3.503732 1.964022 -0.047103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9724169 0.4754590 0.3766870 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1186.2071805876 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999784 -0.015514 -0.004438 -0.013081 Ang= -2.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12186063 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000502815 -0.001709391 -0.003518332 2 1 0.000288881 0.000953713 0.000303656 3 1 -0.000070395 0.000062854 0.000990635 4 1 -0.000430524 0.000548115 0.000563362 5 8 -0.003880395 -0.003988605 0.008198747 6 15 0.004460785 0.007682149 -0.009255843 7 7 0.005584898 -0.010742503 -0.002386013 8 8 -0.000666248 0.001744020 0.002232888 9 8 0.001283498 0.003411144 0.005135410 10 6 -0.000523391 -0.001087613 -0.001386270 11 1 0.000075267 -0.000168298 0.000159768 12 1 0.000293964 -0.000295458 0.000170330 13 1 -0.000207253 -0.000330679 -0.000090031 14 6 -0.009159551 -0.003227835 -0.004927385 15 7 -0.001655769 0.009503582 0.004717139 16 7 0.003281228 0.002403022 -0.000334413 17 6 0.003359302 -0.004671216 0.002281367 18 6 -0.004760915 -0.003925626 -0.000390581 19 6 0.004215443 0.003525783 -0.004216931 20 6 0.002906278 0.001155500 0.002217756 21 1 -0.001009086 0.002356137 -0.000831813 22 1 -0.000060596 0.000571027 -0.001453652 23 1 0.000642216 0.000884532 0.000657059 24 1 -0.000031868 0.001314436 0.000346270 25 1 0.000242687 0.002125085 -0.001468399 26 1 -0.000174519 -0.001442272 0.000461120 27 1 -0.004836257 -0.004921855 0.001387473 28 1 -0.000249393 0.000042730 0.001019824 29 1 -0.000841273 -0.000706055 0.000467767 30 1 0.001420171 -0.001066420 -0.001050906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010742503 RMS 0.003255353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008508528 RMS 0.002065102 Search for a local minimum. Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.04D-03 DEPred=-2.29D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 2.7605D+00 1.8322D+00 Trust test= 8.90D-01 RLast= 6.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00361 0.00568 0.00689 0.01096 Eigenvalues --- 0.01687 0.01786 0.01790 0.01930 0.02609 Eigenvalues --- 0.02878 0.03295 0.04227 0.04465 0.05008 Eigenvalues --- 0.05630 0.05955 0.07256 0.07763 0.07916 Eigenvalues --- 0.08305 0.08410 0.08540 0.08895 0.10349 Eigenvalues --- 0.10444 0.10745 0.10778 0.10811 0.14856 Eigenvalues --- 0.15310 0.15621 0.15925 0.15998 0.16001 Eigenvalues --- 0.16003 0.16018 0.16046 0.16099 0.16122 Eigenvalues --- 0.16216 0.16277 0.16876 0.18730 0.20151 Eigenvalues --- 0.21993 0.22804 0.22978 0.24590 0.24742 Eigenvalues --- 0.25205 0.25711 0.26297 0.28017 0.31309 Eigenvalues --- 0.32061 0.33342 0.33638 0.33732 0.33829 Eigenvalues --- 0.33911 0.33956 0.34001 0.34074 0.34154 Eigenvalues --- 0.34838 0.35087 0.35172 0.35631 0.35778 Eigenvalues --- 0.36513 0.40358 0.43383 0.43568 0.44043 Eigenvalues --- 0.46001 0.46943 0.47486 0.48766 0.59691 Eigenvalues --- 0.71224 0.81406 0.89207 1.20891 RFO step: Lambda=-1.45652764D-03 EMin= 2.18209147D-03 Quartic linear search produced a step of 0.08680. Iteration 1 RMS(Cart)= 0.04427527 RMS(Int)= 0.00106715 Iteration 2 RMS(Cart)= 0.00198163 RMS(Int)= 0.00018763 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00018763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 -0.00069 0.00001 -0.00061 -0.00060 2.04210 R2 2.04154 -0.00009 0.00001 0.00029 0.00029 2.04183 R3 2.04544 0.00009 0.00007 0.00053 0.00060 2.04604 R4 2.68354 -0.00157 0.00019 -0.00290 -0.00271 2.68083 R5 3.00952 0.00794 -0.00060 0.00913 0.00853 3.01805 R6 3.03599 0.00657 -0.00094 0.00098 0.00004 3.03603 R7 2.75146 0.00163 0.00063 0.00221 0.00284 2.75430 R8 2.99305 0.00256 -0.00103 0.00295 0.00193 2.99498 R9 2.41439 0.00287 -0.00058 -0.00070 -0.00128 2.41311 R10 2.65385 0.00131 -0.00005 0.00244 0.00239 2.65624 R11 2.04723 0.00012 -0.00013 -0.00030 -0.00042 2.04681 R12 2.04327 0.00008 0.00006 0.00020 0.00026 2.04354 R13 2.04175 -0.00027 0.00000 -0.00018 -0.00018 2.04157 R14 2.58953 -0.00745 -0.00013 -0.00779 -0.00796 2.58157 R15 2.56014 -0.00157 0.00043 0.00274 0.00336 2.56350 R16 2.71477 0.00285 -0.00066 0.00280 0.00214 2.71691 R17 2.72297 0.00178 -0.00000 0.00362 0.00339 2.72637 R18 2.73887 -0.00212 0.00019 0.00015 0.00033 2.73920 R19 2.73703 -0.00109 -0.00046 -0.00184 -0.00214 2.73489 R20 2.05786 -0.00256 0.00023 -0.00338 -0.00316 2.05471 R21 2.03769 -0.00067 0.00003 -0.00068 -0.00064 2.03705 R22 2.05596 -0.00026 0.00017 0.00006 0.00022 2.05618 R23 2.90585 -0.00380 0.00032 -0.00543 -0.00519 2.90066 R24 2.05634 -0.00004 0.00002 0.00031 0.00033 2.05667 R25 2.05380 -0.00223 0.00018 -0.00302 -0.00284 2.05097 R26 2.05072 -0.00059 0.00010 -0.00118 -0.00108 2.04964 R27 2.05446 -0.00662 0.00068 -0.00523 -0.00455 2.04992 R28 2.04354 0.00098 0.00008 0.00251 0.00259 2.04613 R29 2.04949 0.00116 0.00005 0.00203 0.00208 2.05157 R30 2.04791 -0.00051 0.00002 -0.00084 -0.00082 2.04710 A1 1.92917 -0.00088 0.00030 -0.00251 -0.00221 1.92696 A2 1.91374 -0.00067 0.00007 -0.00155 -0.00148 1.91226 A3 1.85944 0.00081 -0.00021 0.00195 0.00173 1.86118 A4 1.91586 -0.00112 0.00006 -0.00395 -0.00390 1.91196 A5 1.92078 0.00102 -0.00015 0.00303 0.00287 1.92365 A6 1.92424 0.00089 -0.00008 0.00323 0.00315 1.92739 A7 2.09057 -0.00063 0.00068 0.00022 0.00090 2.09147 A8 1.81316 0.00073 -0.00212 -0.01324 -0.01534 1.79781 A9 1.97356 -0.00037 -0.00027 -0.00046 -0.00072 1.97284 A10 1.82757 -0.00434 0.00201 -0.00248 -0.00046 1.82712 A11 2.08124 0.00171 0.00095 0.01016 0.01107 2.09231 A12 1.82144 0.00277 -0.00059 0.00610 0.00549 1.82693 A13 1.92439 -0.00105 0.00014 -0.00135 -0.00126 1.92313 A14 2.32980 0.00397 -0.00030 0.02564 0.02533 2.35513 A15 2.17583 -0.00416 0.00033 -0.00986 -0.00953 2.16629 A16 1.93797 0.00011 0.00008 0.00112 0.00119 1.93917 A17 1.92772 0.00056 -0.00028 0.00118 0.00090 1.92862 A18 1.86377 0.00023 -0.00002 -0.00001 -0.00004 1.86373 A19 1.90797 -0.00019 -0.00011 -0.00022 -0.00032 1.90764 A20 1.91086 -0.00034 0.00024 -0.00062 -0.00038 1.91048 A21 1.91509 -0.00038 0.00010 -0.00149 -0.00139 1.91370 A22 2.14926 -0.00851 0.00195 -0.00908 -0.00726 2.14200 A23 2.25207 0.00741 -0.00171 0.00723 0.00538 2.25744 A24 1.88176 0.00108 -0.00020 0.00180 0.00186 1.88362 A25 2.15310 -0.00130 -0.00026 -0.00120 -0.00141 2.15169 A26 1.95088 0.00089 -0.00021 -0.00218 -0.00248 1.94839 A27 2.09933 0.00041 -0.00001 0.00477 0.00481 2.10414 A28 2.18744 0.00561 -0.00146 0.01312 0.01030 2.19774 A29 1.96053 -0.00126 0.00034 -0.00572 -0.00607 1.95447 A30 2.13467 -0.00434 0.00186 -0.00517 -0.00464 2.13003 A31 1.92377 -0.00050 -0.00054 -0.00381 -0.00435 1.91942 A32 1.90129 0.00045 -0.00024 0.00117 0.00093 1.90222 A33 1.93825 0.00028 0.00098 0.00201 0.00299 1.94124 A34 1.89721 0.00078 -0.00038 0.00402 0.00364 1.90085 A35 1.88983 0.00022 0.00005 0.00267 0.00273 1.89256 A36 1.91307 -0.00123 0.00011 -0.00605 -0.00594 1.90713 A37 1.79256 -0.00170 0.00025 -0.00375 -0.00371 1.78886 A38 1.94597 0.00030 0.00016 -0.00210 -0.00191 1.94406 A39 1.92866 0.00092 -0.00045 0.00238 0.00199 1.93065 A40 1.96182 0.00002 0.00008 -0.00546 -0.00537 1.95645 A41 1.95071 0.00070 -0.00024 0.00688 0.00672 1.95743 A42 1.88421 -0.00023 0.00018 0.00194 0.00210 1.88631 A43 1.89407 -0.00111 0.00052 -0.00244 -0.00192 1.89215 A44 1.91350 0.00228 -0.00087 0.00623 0.00535 1.91885 A45 1.95643 -0.00053 -0.00044 -0.00074 -0.00119 1.95524 A46 1.87707 0.00092 -0.00050 0.00104 0.00054 1.87761 A47 1.90369 0.00003 -0.00006 -0.00362 -0.00369 1.90001 A48 1.91720 -0.00152 0.00134 -0.00047 0.00086 1.91807 A49 1.78573 0.00085 -0.00055 -0.00023 -0.00063 1.78509 A50 1.93509 0.00017 0.00023 0.00273 0.00291 1.93800 A51 1.92836 0.00020 0.00023 0.00189 0.00207 1.93042 A52 1.94581 0.00011 -0.00102 -0.00152 -0.00249 1.94332 A53 1.98283 -0.00177 0.00100 -0.00455 -0.00368 1.97916 A54 1.88555 0.00046 0.00010 0.00175 0.00186 1.88741 D1 3.10899 -0.00009 -0.00030 -0.00239 -0.00269 3.10631 D2 1.01704 -0.00008 -0.00045 -0.00221 -0.00266 1.01438 D3 -1.09882 0.00007 -0.00037 -0.00135 -0.00172 -1.10054 D4 -3.05678 0.00015 0.00443 0.02708 0.03148 -3.02530 D5 -0.77528 0.00267 0.00379 0.02960 0.03342 -0.74186 D6 1.32029 -0.00161 0.00510 0.02611 0.03120 1.35149 D7 0.60955 0.00327 0.02066 0.04355 0.06420 0.67375 D8 -1.60621 0.00187 0.02222 0.04850 0.07078 -1.53544 D9 2.52019 -0.00023 0.02188 0.03825 0.06009 2.58028 D10 0.99607 0.00179 -0.00961 -0.01422 -0.02384 0.97223 D11 -0.90401 0.00155 -0.00781 -0.00106 -0.00886 -0.91287 D12 3.12415 -0.00181 -0.00867 -0.01698 -0.02564 3.09851 D13 -2.63008 -0.00213 -0.00295 -0.03132 -0.03422 -2.66431 D14 0.52823 -0.00074 -0.00477 -0.02732 -0.03213 0.49610 D15 -0.99745 -0.00007 0.00316 0.01336 0.01652 -0.98093 D16 1.12220 0.00015 0.00288 0.01465 0.01753 1.13973 D17 -3.07953 0.00014 0.00284 0.01350 0.01633 -3.06319 D18 -0.27351 0.00115 -0.00294 0.01031 0.00730 -0.26621 D19 -2.99546 0.00097 -0.00173 0.00570 0.00385 -2.99161 D20 2.85444 0.00009 -0.00149 0.00712 0.00565 2.86009 D21 0.13250 -0.00009 -0.00029 0.00251 0.00219 0.13469 D22 0.10189 -0.00116 -0.00682 -0.05735 -0.06435 0.03754 D23 -3.07458 -0.00103 0.00274 0.01403 0.01672 -3.05785 D24 -3.02500 0.00016 -0.00846 -0.05374 -0.06242 -3.08742 D25 0.08172 0.00028 0.00110 0.01764 0.01866 0.10037 D26 2.41027 0.00030 0.00867 0.03178 0.04044 2.45071 D27 0.33007 -0.00063 0.00962 0.02842 0.03803 0.36810 D28 -1.77855 0.00043 0.00902 0.03391 0.04293 -1.73563 D29 -1.18486 0.00056 0.00732 0.03503 0.04237 -1.14250 D30 3.01813 -0.00038 0.00827 0.03167 0.03995 3.05808 D31 0.90950 0.00069 0.00767 0.03717 0.04485 0.95435 D32 -0.27130 -0.00021 -0.00056 -0.01992 -0.02041 -0.29171 D33 1.83318 -0.00104 -0.00024 -0.02963 -0.02985 1.80334 D34 -2.35440 -0.00052 -0.00021 -0.02697 -0.02712 -2.38152 D35 -3.00784 0.00008 0.00067 -0.02281 -0.02213 -3.02997 D36 -0.90336 -0.00074 0.00099 -0.03253 -0.03157 -0.93493 D37 1.19224 -0.00022 0.00101 -0.02986 -0.02884 1.16341 D38 2.47113 0.00088 0.00026 0.01062 0.01100 2.48214 D39 0.42555 -0.00086 0.00105 0.00729 0.00846 0.43402 D40 -1.70844 -0.00016 0.00026 0.00401 0.00439 -1.70405 D41 -0.63229 0.00067 -0.01004 -0.06754 -0.07770 -0.71000 D42 -2.67787 -0.00108 -0.00925 -0.07087 -0.08024 -2.75812 D43 1.47132 -0.00038 -0.01005 -0.07416 -0.08432 1.38700 D44 -0.24016 -0.00065 -0.00132 -0.02933 -0.03057 -0.27074 D45 1.83641 0.00003 -0.00271 -0.02996 -0.03249 1.80392 D46 -2.35681 0.00084 -0.00229 -0.02477 -0.02690 -2.38371 D47 2.86777 -0.00031 0.00759 0.03999 0.04722 2.91499 D48 -1.33885 0.00037 0.00620 0.03935 0.04531 -1.29354 D49 0.75112 0.00118 0.00662 0.04454 0.05089 0.80202 D50 0.29183 0.00019 0.00106 0.02824 0.02934 0.32117 D51 -1.77717 -0.00054 0.00159 0.02587 0.02744 -1.74973 D52 2.37055 0.00009 0.00149 0.02812 0.02961 2.40016 D53 -1.80170 0.00086 0.00069 0.03573 0.03646 -1.76524 D54 2.41248 0.00012 0.00122 0.03336 0.03456 2.44705 D55 0.27702 0.00075 0.00112 0.03561 0.03673 0.31375 D56 2.35950 0.00062 0.00057 0.03213 0.03272 2.39222 D57 0.29049 -0.00011 0.00110 0.02976 0.03082 0.32131 D58 -1.84497 0.00052 0.00100 0.03201 0.03299 -1.81198 Item Value Threshold Converged? Maximum Force 0.008509 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.170013 0.001800 NO RMS Displacement 0.044044 0.001200 NO Predicted change in Energy=-8.301789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254552 -0.650028 0.413429 2 1 0 0.501687 -1.320528 0.802523 3 1 0 0.823035 0.316946 0.198458 4 1 0 2.050456 -0.538351 1.138921 5 8 0 1.749227 -1.241775 -0.777225 6 15 0 2.854531 -0.480538 -1.642956 7 7 0 2.981592 -1.398736 -2.955175 8 8 0 2.590066 0.946403 -1.778018 9 8 0 4.211002 -0.713389 -0.857087 10 6 0 4.719527 -1.979698 -0.519983 11 1 0 3.999955 -2.548165 0.056403 12 1 0 4.980127 -2.532891 -1.411876 13 1 0 5.605415 -1.811805 0.075139 14 6 0 2.159418 -2.050686 -3.682928 15 7 0 2.521861 -3.157710 -4.396638 16 7 0 0.845455 -1.812070 -3.921223 17 6 0 3.889701 -3.513955 -4.659630 18 6 0 1.468474 -3.586784 -5.284188 19 6 0 0.077786 -0.693965 -3.409715 20 6 0 0.241612 -2.856141 -4.721095 21 1 0 4.015791 -4.590669 -4.575867 22 1 0 4.523765 -3.030477 -3.934229 23 1 0 4.190870 -3.209015 -5.659747 24 1 0 1.677015 -3.303041 -6.313988 25 1 0 1.354419 -4.665511 -5.248579 26 1 0 -0.610569 -0.368989 -4.182346 27 1 0 0.738080 0.137715 -3.188253 28 1 0 -0.488323 -0.960460 -2.526040 29 1 0 -0.364182 -3.515975 -4.107695 30 1 0 -0.394343 -2.429712 -5.487391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080633 0.000000 3 H 1.080490 1.774676 0.000000 4 H 1.082716 1.767385 1.767078 0.000000 5 O 1.418634 2.014487 2.058980 2.063289 0.000000 6 P 2.611011 3.495972 2.855480 2.896328 1.597082 7 N 3.858850 4.502925 4.189073 4.285895 2.507355 8 O 3.022356 4.019888 2.724900 3.317259 2.548867 9 O 3.218512 4.108763 3.695144 2.946632 2.519108 10 C 3.826922 4.469194 4.579670 3.457366 3.071382 11 H 3.356729 3.781754 4.280404 3.001956 2.732648 12 H 4.555966 5.140994 5.291141 4.366661 3.536734 13 H 4.515992 5.178656 5.236216 3.923143 3.990194 14 C 4.422756 4.837404 4.738857 5.054628 3.043962 15 N 5.570574 5.872616 6.006177 6.142124 4.167484 16 N 4.506319 4.761677 4.637347 5.355319 3.320657 17 C 6.393905 6.791529 6.905162 6.772018 4.981717 18 C 6.413512 6.566479 6.761295 7.133581 5.088281 19 C 4.000392 4.279628 3.820504 4.960416 3.166041 20 C 5.679464 5.738998 5.882902 6.556207 4.520309 21 H 6.931535 7.209010 7.554639 7.276169 5.548161 22 H 5.937712 6.444987 6.479178 6.169668 4.567734 23 H 7.214835 7.677069 7.621895 7.611551 5.802644 24 H 7.243969 7.480407 7.499703 7.957941 5.908450 25 H 6.942075 6.966484 7.401180 7.636627 5.645427 26 H 4.967777 5.195331 4.660169 5.951943 4.233821 27 H 3.722821 4.255425 3.392514 4.572071 2.956090 28 H 3.431393 3.491289 3.282425 4.478339 2.853791 29 H 5.592361 5.447931 5.885891 6.497976 4.553077 30 H 6.380110 6.449510 6.430787 7.311792 5.309590 6 7 8 9 10 6 P 0.000000 7 N 1.606596 0.000000 8 O 1.457513 2.653049 0.000000 9 O 1.584873 2.526484 2.496089 0.000000 10 C 2.643247 3.047638 3.831360 1.405622 0.000000 11 H 2.911167 3.380510 4.191049 2.060438 1.083124 12 H 2.963733 2.768072 4.236973 2.051812 1.081393 13 H 3.505922 4.029625 4.487119 2.004982 1.080350 14 C 2.666465 1.276963 3.577246 3.739350 4.069818 15 N 3.854956 2.320164 4.868837 4.621291 4.609328 16 N 3.316605 2.380583 3.904635 4.682194 5.158000 17 C 4.401536 2.864259 5.466949 4.733470 4.492130 18 C 4.982820 3.535729 5.839605 5.947863 5.987463 19 C 3.298076 3.022482 3.415376 4.857958 5.616887 20 C 4.684632 3.570712 5.351287 5.939528 6.202355 21 H 5.181088 3.726211 6.365518 5.375940 4.874691 22 H 3.812934 2.449372 4.919758 3.864651 3.577644 23 H 5.036368 3.471912 5.907444 5.412402 5.311108 24 H 5.583154 4.075527 6.282234 6.550203 6.676721 25 H 5.724059 4.310361 6.713062 6.562357 6.395089 26 H 4.297426 3.933185 4.213682 5.867155 6.664624 27 H 2.692498 2.729167 2.464263 4.268478 5.239754 28 H 3.490679 3.523713 3.697587 4.993005 5.673166 29 H 5.064477 4.123736 5.836762 6.273216 6.409049 30 H 5.397605 4.344187 5.836463 6.752383 7.143480 11 12 13 14 15 11 H 0.000000 12 H 1.765450 0.000000 13 H 1.766375 1.766965 0.000000 14 C 4.197339 3.653300 5.104413 0.000000 15 N 4.731372 3.916922 5.596120 1.366107 0.000000 16 N 5.129738 4.889982 6.215154 1.356548 2.201614 17 C 4.815171 3.563624 5.315922 2.467586 1.437728 18 C 6.000753 5.332654 6.999087 2.324012 1.442731 19 C 5.552967 5.604102 6.629364 2.499706 3.607986 20 C 6.086417 5.788691 7.270824 2.324763 2.322875 21 H 5.062608 3.895540 5.646313 3.270317 2.077816 22 H 4.053658 2.611154 4.327836 2.571630 2.058550 23 H 5.757390 4.373154 6.069765 3.062080 2.093721 24 H 6.822592 5.961072 7.647029 2.953571 2.100266 25 H 6.294827 5.693339 7.386243 3.152236 2.088585 26 H 6.631194 6.604079 7.671138 3.278773 4.199405 27 H 5.327436 5.318141 6.175865 2.655938 3.937245 28 H 5.416129 5.798091 6.680162 3.088287 4.169923 29 H 6.109178 6.065932 7.485745 2.948907 2.922513 30 H 7.075135 6.745768 8.204916 3.149832 3.197494 16 17 18 19 20 16 N 0.000000 17 C 3.564981 0.000000 18 C 2.322808 2.501542 0.000000 19 C 1.449523 4.903604 3.716997 0.000000 20 C 1.447240 3.707431 1.534961 2.534080 0.000000 21 H 4.266170 1.087303 2.828131 5.661458 4.156213 22 H 3.874874 1.077958 3.386246 5.049865 4.357336 23 H 4.020662 1.088083 2.774021 5.320300 4.074583 24 H 2.939356 2.770806 1.088341 4.218960 2.190299 25 H 3.187953 2.846155 1.085324 4.558990 2.188698 26 H 2.066561 5.510993 3.986312 1.084620 2.683726 27 H 2.085770 5.043051 4.335702 1.084769 3.399891 28 H 2.109678 5.499058 4.281824 1.082765 2.990765 29 H 2.097923 4.289540 2.178940 2.940451 1.085646 30 H 2.090804 4.495976 2.202316 2.748174 1.083277 21 22 23 24 25 21 H 0.000000 22 H 1.761799 0.000000 23 H 1.764771 1.766382 0.000000 24 H 3.185737 3.720420 2.599296 0.000000 25 H 2.746096 3.800737 3.214949 1.759400 0.000000 26 H 6.275400 5.788477 5.770813 4.287843 4.843359 27 H 5.918318 4.992528 5.406537 4.742428 5.262680 28 H 6.137366 5.602588 6.063907 4.952265 4.953314 29 H 4.534127 4.915060 4.821990 3.013230 2.361491 30 H 4.994986 5.192399 4.654159 2.395097 2.848508 26 27 28 29 30 26 H 0.000000 27 H 1.750378 0.000000 28 H 1.762990 1.774423 0.000000 29 H 3.157499 3.925532 3.007939 0.000000 30 H 2.448770 3.627685 3.307134 1.756257 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.676671 1.496541 1.267224 2 1 0 2.475960 1.924103 2.239168 3 1 0 2.846173 2.277358 0.539865 4 1 0 3.550092 0.859286 1.324808 5 8 0 1.531946 0.736997 0.913357 6 15 0 1.473591 0.000777 -0.502710 7 7 0 -0.028615 -0.566615 -0.553637 8 8 0 1.976008 0.824688 -1.594998 9 8 0 2.382691 -1.285183 -0.324758 10 6 0 2.191853 -2.253274 0.676319 11 1 0 2.205447 -1.803473 1.661537 12 1 0 1.251868 -2.767867 0.531294 13 1 0 3.007788 -2.956121 0.590214 14 6 0 -1.170868 -0.129384 -0.186592 15 7 0 -2.201145 -0.956159 0.161575 16 7 0 -1.608899 1.150244 -0.082176 17 6 0 -2.223404 -2.360829 -0.144151 18 6 0 -3.431805 -0.225274 0.342557 19 6 0 -0.851160 2.338739 -0.420450 20 6 0 -2.941107 1.222764 0.478597 21 1 0 -2.637443 -2.916764 0.693546 22 1 0 -1.214827 -2.697057 -0.322244 23 1 0 -2.829994 -2.562772 -1.024601 24 1 0 -4.098311 -0.353458 -0.508222 25 1 0 -3.951684 -0.566486 1.232067 26 1 0 -1.524908 3.056556 -0.875646 27 1 0 -0.088472 2.095378 -1.152439 28 1 0 -0.394603 2.790959 0.451004 29 1 0 -2.909926 1.533370 1.518394 30 1 0 -3.546654 1.935338 -0.068249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9731234 0.4727615 0.3737921 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1184.5144100645 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.38D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.000623 -0.000571 -0.004219 Ang= -0.49 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12306515 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.000618496 -0.001078663 -0.002546851 2 1 0.000110169 0.000583417 0.000276031 3 1 -0.000044462 0.000020789 0.000680676 4 1 -0.000296451 0.000314254 0.000367233 5 8 -0.002505088 -0.001614639 0.007355252 6 15 0.000418190 0.005459052 -0.007876022 7 7 0.007490945 -0.007608851 -0.001496097 8 8 -0.000224848 -0.000619609 0.001383749 9 8 0.000197547 0.002162409 0.003670940 10 6 0.000074065 -0.000972847 -0.001227588 11 1 -0.000040175 0.000037822 0.000089586 12 1 0.000144880 -0.000089721 0.000181337 13 1 -0.000154463 -0.000169041 -0.000045941 14 6 -0.009256648 0.000452017 -0.002339367 15 7 -0.001801502 0.005977292 0.002835337 16 7 0.004116519 0.002165289 0.000626070 17 6 0.002344354 -0.003352973 0.001241805 18 6 -0.002526736 -0.002173060 -0.000984485 19 6 0.003467732 0.001945080 -0.003474325 20 6 0.001729603 0.000122555 0.001886969 21 1 -0.000566306 0.001562872 -0.000628334 22 1 -0.000236494 0.000351232 -0.001022952 23 1 0.000246326 0.000450428 0.000477814 24 1 0.000141724 0.000855038 0.000320005 25 1 -0.000023990 0.001360269 -0.001062104 26 1 -0.000359724 -0.001098741 0.000049585 27 1 -0.003525983 -0.004114954 0.000711150 28 1 0.000295168 -0.000042986 0.000939730 29 1 -0.000769100 -0.000088184 0.000482174 30 1 0.000936253 -0.000795544 -0.000871375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256648 RMS 0.002522801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635487 RMS 0.001490416 Search for a local minimum. Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.20D-03 DEPred=-8.30D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 3.0813D+00 8.7211D-01 Trust test= 1.45D+00 RLast= 2.91D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00309 0.00413 0.00631 0.01038 Eigenvalues --- 0.01668 0.01786 0.01787 0.01851 0.02572 Eigenvalues --- 0.02786 0.03288 0.04037 0.04479 0.04898 Eigenvalues --- 0.05640 0.05973 0.07283 0.07764 0.07906 Eigenvalues --- 0.08103 0.08347 0.08521 0.08793 0.10336 Eigenvalues --- 0.10415 0.10707 0.10760 0.10782 0.14977 Eigenvalues --- 0.15390 0.15761 0.15930 0.15994 0.16001 Eigenvalues --- 0.16003 0.16020 0.16048 0.16079 0.16139 Eigenvalues --- 0.16258 0.16268 0.17066 0.18184 0.19914 Eigenvalues --- 0.21964 0.22626 0.22875 0.24649 0.25084 Eigenvalues --- 0.25472 0.25897 0.27910 0.28247 0.31300 Eigenvalues --- 0.31919 0.33328 0.33636 0.33733 0.33811 Eigenvalues --- 0.33915 0.33965 0.34003 0.34107 0.34159 Eigenvalues --- 0.34763 0.35060 0.35172 0.35396 0.35643 Eigenvalues --- 0.36407 0.39289 0.40897 0.43503 0.43955 Eigenvalues --- 0.44066 0.46958 0.47464 0.47591 0.54743 Eigenvalues --- 0.65846 0.74897 0.89699 1.20376 RFO step: Lambda=-2.80347745D-03 EMin= 2.89860114D-03 Quartic linear search produced a step of 1.44292. Iteration 1 RMS(Cart)= 0.11336552 RMS(Int)= 0.02399248 Iteration 2 RMS(Cart)= 0.12350611 RMS(Int)= 0.00276051 Iteration 3 RMS(Cart)= 0.00564220 RMS(Int)= 0.00068899 Iteration 4 RMS(Cart)= 0.00000879 RMS(Int)= 0.00068898 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04210 -0.00034 -0.00087 -0.00021 -0.00108 2.04102 R2 2.04183 -0.00010 0.00042 0.00068 0.00110 2.04293 R3 2.04604 0.00006 0.00086 0.00031 0.00117 2.04721 R4 2.68083 -0.00123 -0.00391 -0.00559 -0.00950 2.67133 R5 3.01805 0.00564 0.01230 0.01280 0.02510 3.04315 R6 3.03603 0.00433 0.00005 0.02211 0.02216 3.05819 R7 2.75430 -0.00069 0.00410 0.00062 0.00472 2.75902 R8 2.99498 0.00137 0.00278 0.00209 0.00487 2.99985 R9 2.41311 0.00236 -0.00184 0.01783 0.01599 2.42910 R10 2.65624 0.00084 0.00345 0.00454 0.00798 2.66422 R11 2.04681 0.00005 -0.00061 -0.00025 -0.00086 2.04594 R12 2.04354 -0.00007 0.00038 -0.00194 -0.00156 2.04198 R13 2.04157 -0.00018 -0.00026 -0.00002 -0.00028 2.04129 R14 2.58157 -0.00375 -0.01149 -0.00845 -0.01998 2.56159 R15 2.56350 -0.00301 0.00485 -0.00888 -0.00343 2.56007 R16 2.71691 0.00193 0.00309 0.00516 0.00825 2.72516 R17 2.72637 0.00080 0.00490 0.00287 0.00700 2.73337 R18 2.73920 -0.00312 0.00048 -0.00396 -0.00347 2.73573 R19 2.73489 -0.00057 -0.00309 0.00095 -0.00184 2.73305 R20 2.05471 -0.00166 -0.00455 -0.00416 -0.00871 2.04600 R21 2.03705 -0.00067 -0.00093 -0.00157 -0.00250 2.03455 R22 2.05618 -0.00024 0.00032 -0.00196 -0.00163 2.05455 R23 2.90066 -0.00272 -0.00749 -0.00611 -0.01366 2.88700 R24 2.05667 -0.00005 0.00048 -0.00001 0.00047 2.05714 R25 2.05097 -0.00138 -0.00409 -0.00296 -0.00705 2.04391 R26 2.04964 -0.00014 -0.00156 -0.00085 -0.00241 2.04723 R27 2.04992 -0.00516 -0.00656 -0.00878 -0.01534 2.03457 R28 2.04613 0.00062 0.00374 0.00129 0.00503 2.05116 R29 2.05157 0.00076 0.00300 0.00113 0.00413 2.05571 R30 2.04710 -0.00025 -0.00118 -0.00064 -0.00182 2.04528 A1 1.92696 -0.00060 -0.00319 -0.00416 -0.00739 1.91957 A2 1.91226 -0.00050 -0.00213 -0.00260 -0.00477 1.90749 A3 1.86118 0.00060 0.00250 0.00291 0.00538 1.86656 A4 1.91196 -0.00072 -0.00562 -0.00539 -0.01105 1.90091 A5 1.92365 0.00072 0.00415 0.00578 0.00989 1.93354 A6 1.92739 0.00053 0.00454 0.00365 0.00816 1.93554 A7 2.09147 -0.00075 0.00129 -0.00362 -0.00232 2.08915 A8 1.79781 0.00382 -0.02214 0.00013 -0.02194 1.77587 A9 1.97284 -0.00096 -0.00103 -0.00695 -0.00790 1.96494 A10 1.82712 -0.00420 -0.00066 -0.00767 -0.00837 1.81874 A11 2.09231 0.00010 0.01598 0.01904 0.03491 2.12722 A12 1.82693 0.00114 0.00792 -0.00231 0.00534 1.83227 A13 1.92313 -0.00030 -0.00181 -0.00492 -0.00709 1.91604 A14 2.35513 -0.00112 0.03655 -0.10672 -0.07017 2.28496 A15 2.16629 -0.00254 -0.01375 -0.00619 -0.01995 2.14635 A16 1.93917 -0.00017 0.00172 -0.00275 -0.00103 1.93814 A17 1.92862 0.00035 0.00130 0.00074 0.00204 1.93066 A18 1.86373 0.00014 -0.00005 -0.00075 -0.00080 1.86293 A19 1.90764 -0.00001 -0.00047 0.00178 0.00131 1.90895 A20 1.91048 -0.00013 -0.00055 0.00002 -0.00053 1.90995 A21 1.91370 -0.00018 -0.00201 0.00093 -0.00108 1.91262 A22 2.14200 -0.00491 -0.01048 -0.01278 -0.02355 2.11845 A23 2.25744 0.00487 0.00776 0.01337 0.02079 2.27823 A24 1.88362 0.00003 0.00268 -0.00063 0.00269 1.88631 A25 2.15169 -0.00038 -0.00204 0.00539 0.00332 2.15501 A26 1.94839 0.00095 -0.00358 0.00437 0.00019 1.94858 A27 2.10414 -0.00061 0.00695 0.00222 0.00930 2.11345 A28 2.19774 0.00374 0.01486 0.02052 0.03128 2.22902 A29 1.95447 -0.00002 -0.00875 -0.00268 -0.01347 1.94100 A30 2.13003 -0.00373 -0.00669 -0.01735 -0.02698 2.10306 A31 1.91942 -0.00020 -0.00628 0.00304 -0.00325 1.91617 A32 1.90222 0.00016 0.00134 0.00599 0.00732 1.90954 A33 1.94124 -0.00000 0.00431 -0.01028 -0.00597 1.93526 A34 1.90085 0.00059 0.00525 0.00502 0.01025 1.91110 A35 1.89256 0.00009 0.00394 0.00061 0.00454 1.89709 A36 1.90713 -0.00063 -0.00857 -0.00416 -0.01273 1.89440 A37 1.78886 -0.00154 -0.00535 -0.00909 -0.01510 1.77376 A38 1.94406 0.00022 -0.00275 -0.00031 -0.00320 1.94087 A39 1.93065 0.00086 0.00287 0.00536 0.00862 1.93928 A40 1.95645 0.00032 -0.00775 0.00235 -0.00549 1.95096 A41 1.95743 0.00038 0.00970 0.00114 0.01118 1.96862 A42 1.88631 -0.00024 0.00303 0.00039 0.00336 1.88967 A43 1.89215 -0.00069 -0.00277 -0.00414 -0.00695 1.88520 A44 1.91885 0.00134 0.00772 0.01200 0.01971 1.93857 A45 1.95524 -0.00066 -0.00172 -0.00310 -0.00485 1.95038 A46 1.87761 0.00091 0.00078 0.00161 0.00238 1.87999 A47 1.90001 0.00029 -0.00532 0.00141 -0.00398 1.89603 A48 1.91807 -0.00112 0.00124 -0.00763 -0.00640 1.91167 A49 1.78509 0.00042 -0.00091 0.00267 0.00159 1.78669 A50 1.93800 -0.00004 0.00420 -0.00068 0.00334 1.94135 A51 1.93042 0.00026 0.00298 0.00155 0.00472 1.93515 A52 1.94332 0.00060 -0.00359 0.00961 0.00685 1.95017 A53 1.97916 -0.00143 -0.00530 -0.01271 -0.01878 1.96038 A54 1.88741 0.00021 0.00268 -0.00026 0.00237 1.88977 D1 3.10631 -0.00003 -0.00388 -0.00476 -0.00864 3.09766 D2 1.01438 -0.00007 -0.00383 -0.00470 -0.00854 1.00584 D3 -1.10054 0.00001 -0.00249 -0.00416 -0.00664 -1.10718 D4 -3.02530 -0.00023 0.04543 -0.00357 0.04187 -2.98343 D5 -0.74186 0.00216 0.04822 0.01619 0.06447 -0.67739 D6 1.35149 -0.00143 0.04502 0.00148 0.04643 1.39792 D7 0.67375 0.00318 0.09263 0.25672 0.34922 1.02297 D8 -1.53544 0.00102 0.10213 0.25244 0.35495 -1.18049 D9 2.58028 0.00036 0.08670 0.24765 0.33410 2.91438 D10 0.97223 0.00286 -0.03439 0.02934 -0.00512 0.96711 D11 -0.91287 -0.00021 -0.01279 0.03280 0.01997 -0.89290 D12 3.09851 -0.00095 -0.03700 0.01384 -0.02306 3.07545 D13 -2.66431 -0.00208 -0.04938 -0.11103 -0.16004 -2.82435 D14 0.49610 -0.00098 -0.04636 -0.10863 -0.15536 0.34074 D15 -0.98093 -0.00004 0.02384 0.00713 0.03097 -0.94996 D16 1.13973 0.00007 0.02529 0.00803 0.03333 1.17306 D17 -3.06319 0.00013 0.02357 0.00911 0.03268 -3.03051 D18 -0.26621 0.00065 0.01053 0.03782 0.04772 -0.21849 D19 -2.99161 0.00086 0.00555 0.00742 0.01210 -2.97950 D20 2.86009 -0.00018 0.00815 0.03604 0.04422 2.90431 D21 0.13469 0.00003 0.00317 0.00564 0.00861 0.14330 D22 0.03754 -0.00109 -0.09285 0.01344 -0.08131 -0.04377 D23 -3.05785 -0.00075 0.02413 0.00183 0.02612 -3.03174 D24 -3.08742 -0.00006 -0.09006 0.01569 -0.07684 3.11892 D25 0.10037 0.00027 0.02692 0.00408 0.03059 0.13096 D26 2.45071 0.00029 0.05835 -0.03835 0.01987 2.47058 D27 0.36810 -0.00041 0.05487 -0.04994 0.00478 0.37289 D28 -1.73563 0.00027 0.06194 -0.04223 0.01958 -1.71605 D29 -1.14250 0.00041 0.06113 -0.00479 0.05649 -1.08601 D30 3.05808 -0.00029 0.05765 -0.01638 0.04140 3.09948 D31 0.95435 0.00039 0.06472 -0.00866 0.05620 1.01055 D32 -0.29171 -0.00029 -0.02945 -0.01176 -0.04082 -0.33252 D33 1.80334 -0.00070 -0.04307 -0.01442 -0.05733 1.74601 D34 -2.38152 -0.00027 -0.03913 -0.01053 -0.04939 -2.43091 D35 -3.02997 -0.00014 -0.03193 -0.04206 -0.07391 -3.10388 D36 -0.93493 -0.00055 -0.04555 -0.04472 -0.09042 -1.02535 D37 1.16341 -0.00012 -0.04161 -0.04083 -0.08249 1.08092 D38 2.48214 0.00080 0.01588 0.03956 0.05591 2.53805 D39 0.43402 -0.00065 0.01221 0.03328 0.04599 0.48000 D40 -1.70405 0.00029 0.00633 0.03665 0.04350 -1.66055 D41 -0.71000 0.00055 -0.11212 0.05276 -0.05988 -0.76987 D42 -2.75812 -0.00090 -0.11579 0.04648 -0.06980 -2.82792 D43 1.38700 0.00004 -0.12167 0.04985 -0.07229 1.31471 D44 -0.27074 -0.00068 -0.04412 -0.01205 -0.05588 -0.32662 D45 1.80392 0.00023 -0.04688 0.00033 -0.04542 1.75850 D46 -2.38371 0.00064 -0.03882 0.00058 -0.03705 -2.42076 D47 2.91499 -0.00058 0.06814 -0.02428 0.04094 2.95593 D48 -1.29354 0.00033 0.06537 -0.01190 0.05140 -1.24214 D49 0.80202 0.00074 0.07343 -0.01165 0.05977 0.86179 D50 0.32117 0.00018 0.04234 0.01240 0.05462 0.37579 D51 -1.74973 -0.00028 0.03960 0.00726 0.04659 -1.70314 D52 2.40016 0.00004 0.04273 0.00966 0.05210 2.45226 D53 -1.76524 0.00067 0.05261 0.01700 0.06970 -1.69554 D54 2.44705 0.00021 0.04987 0.01187 0.06167 2.50872 D55 0.31375 0.00054 0.05301 0.01426 0.06719 0.38094 D56 2.39222 0.00047 0.04721 0.01394 0.06116 2.45338 D57 0.32131 0.00001 0.04448 0.00880 0.05313 0.37445 D58 -1.81198 0.00034 0.04761 0.01120 0.05865 -1.75333 Item Value Threshold Converged? Maximum Force 0.005635 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.689190 0.001800 NO RMS Displacement 0.182058 0.001200 NO Predicted change in Energy=-2.432166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258544 -0.775440 0.447873 2 1 0 0.613423 -1.503824 0.916714 3 1 0 0.684237 0.092217 0.154510 4 1 0 2.023123 -0.468992 1.151523 5 8 0 1.834189 -1.401227 -0.681421 6 15 0 2.811353 -0.561416 -1.647416 7 7 0 3.007324 -1.583258 -2.886935 8 8 0 2.359146 0.812677 -1.844927 9 8 0 4.205804 -0.564294 -0.888798 10 6 0 4.858149 -1.747665 -0.486619 11 1 0 4.206564 -2.364007 0.119787 12 1 0 5.186891 -2.312294 -1.347288 13 1 0 5.715199 -1.447102 0.098157 14 6 0 2.149403 -2.118688 -3.680408 15 7 0 2.456847 -3.214413 -4.416841 16 7 0 0.877061 -1.758073 -3.974342 17 6 0 3.800989 -3.709823 -4.582600 18 6 0 1.426374 -3.511205 -5.387519 19 6 0 0.114452 -0.663552 -3.411989 20 6 0 0.235471 -2.742899 -4.817057 21 1 0 3.796682 -4.792444 -4.570773 22 1 0 4.418571 -3.344137 -3.780097 23 1 0 4.224502 -3.373291 -5.525695 24 1 0 1.702450 -3.151653 -6.377234 25 1 0 1.246431 -4.575800 -5.451516 26 1 0 -0.525867 -0.266591 -4.190483 27 1 0 0.762351 0.131213 -3.083736 28 1 0 -0.507346 -0.990041 -2.584390 29 1 0 -0.420946 -3.389045 -4.238271 30 1 0 -0.353371 -2.264933 -5.589210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080063 0.000000 3 H 1.081073 1.770118 0.000000 4 H 1.083335 1.764445 1.761138 0.000000 5 O 1.413606 2.013661 2.061928 2.065053 0.000000 6 P 2.616727 3.506250 2.863354 2.909280 1.610366 7 N 3.851200 4.494976 4.177838 4.303415 2.504730 8 O 2.998394 4.005044 2.705943 3.276324 2.555523 9 O 3.243088 4.128897 3.731077 2.989330 2.523494 10 C 3.843912 4.477332 4.606273 3.515095 3.049968 11 H 3.364820 3.779639 4.294302 3.069687 2.682731 12 H 4.584368 5.166811 5.320805 4.432973 3.537518 13 H 4.520532 5.167337 5.261488 3.962034 3.958799 14 C 4.431777 4.885777 4.662768 5.107348 3.099683 15 N 5.572249 5.896705 5.913814 6.223514 4.198655 16 N 4.546106 4.904750 4.528595 5.408297 3.447718 17 C 6.354549 6.728259 6.827142 6.822314 4.941368 18 C 6.447044 6.665869 6.652030 7.236729 5.173555 19 C 4.027406 4.437645 3.689953 4.950406 3.310236 20 C 5.712885 5.878289 5.740710 6.632519 4.632437 21 H 6.911243 7.145675 7.474993 7.387992 5.520760 22 H 5.870239 6.318697 6.421441 6.190760 4.478361 23 H 7.157461 7.618361 7.537105 7.606988 5.750619 24 H 7.240547 7.556652 7.363635 7.998855 5.960170 25 H 7.017526 7.098738 7.316692 7.814682 5.759964 26 H 4.995737 5.377005 4.524605 5.922444 4.378445 27 H 3.679740 4.324248 3.239422 4.459508 3.044392 28 H 3.515542 3.711849 3.176905 4.542225 3.045185 29 H 5.622416 5.585503 5.712892 6.599247 4.657063 30 H 6.423646 6.621255 6.294688 7.369573 5.442224 6 7 8 9 10 6 P 0.000000 7 N 1.618324 0.000000 8 O 1.460011 2.691917 0.000000 9 O 1.587452 2.543068 2.494069 0.000000 10 C 2.635149 3.035473 3.826927 1.409847 0.000000 11 H 2.884260 3.329883 4.167058 2.063059 1.082667 12 H 2.966282 2.766318 4.243729 2.056271 1.080569 13 H 3.501969 4.032605 4.488348 2.007910 1.080202 14 C 2.645058 1.285424 3.464951 3.799739 4.204195 15 N 3.851465 2.303108 4.779303 4.746480 4.833658 16 N 3.253930 2.398131 3.652361 4.693210 5.292767 17 C 4.416691 2.833279 5.479669 4.868512 4.663123 18 C 4.960625 3.531190 5.667096 6.053760 6.237465 19 C 3.224504 3.080625 3.110239 4.807859 5.677654 20 C 4.630407 3.571178 5.097614 5.995089 6.411891 21 H 5.236267 3.709080 6.396415 5.621528 5.203625 22 H 3.856814 2.426943 5.026452 4.016517 3.686319 23 H 4.994465 3.413034 5.877920 5.421405 5.332585 24 H 5.505467 4.042863 6.057141 6.563850 6.828540 25 H 5.747647 4.316612 6.578853 6.757846 6.759665 26 H 4.206085 3.989523 3.871660 5.777410 6.700733 27 H 2.596375 2.831615 2.132791 4.142325 5.201035 28 H 3.474969 3.577198 3.466031 5.026936 5.810609 29 H 5.015553 4.103658 5.577766 6.372206 6.681158 30 H 5.334341 4.365919 5.554195 6.765510 7.311905 11 12 13 14 15 11 H 0.000000 12 H 1.765226 0.000000 13 H 1.765549 1.765497 0.000000 14 C 4.328230 3.835005 5.238653 0.000000 15 N 4.936162 4.205843 5.841700 1.355532 0.000000 16 N 5.311745 5.077716 6.331630 1.354730 2.193730 17 C 4.907969 3.786959 5.540181 2.464427 1.442091 18 C 6.275025 5.648215 7.262726 2.318642 1.446435 19 C 5.666601 5.719351 6.656083 2.516047 3.606027 20 C 6.347092 6.061458 7.474346 2.311871 2.305864 21 H 5.297798 4.298218 6.055653 3.264238 2.075822 22 H 4.026747 2.752012 4.507865 2.580850 2.066551 23 H 5.735019 4.417125 6.128630 3.047154 2.092703 24 H 7.007300 6.176261 7.806301 2.922268 2.101474 25 H 6.685345 6.123347 7.781872 3.160631 2.095003 26 H 6.735985 6.701064 7.664004 3.293556 4.199699 27 H 5.324593 5.344393 6.094771 2.709610 3.980163 28 H 5.605471 5.975208 6.791542 3.087623 4.134265 29 H 6.438728 6.400391 7.760672 2.920909 2.888611 30 H 7.307221 6.977869 8.357185 3.150999 3.189559 16 17 18 19 20 16 N 0.000000 17 C 3.567725 0.000000 18 C 2.317819 2.515182 0.000000 19 C 1.447684 4.923480 3.705804 0.000000 20 C 1.446267 3.701734 1.527734 2.512478 0.000000 21 H 4.252919 1.082694 2.815494 5.652375 4.116251 22 H 3.885308 1.076636 3.400729 5.083943 4.351448 23 H 4.027529 1.087219 2.804930 5.357513 4.100236 24 H 2.897796 2.817113 1.088591 4.183905 2.180197 25 H 3.202821 2.833849 1.081591 4.554858 2.187260 26 H 2.058991 5.543581 3.971355 1.083346 2.665395 27 H 2.091827 5.121863 4.360682 1.076649 3.397429 28 H 2.106756 5.472825 4.237106 1.085426 2.934125 29 H 2.101083 4.248082 2.179056 2.897879 1.087833 30 H 2.092527 4.512171 2.182056 2.742913 1.082315 21 22 23 24 25 21 H 0.000000 22 H 1.763380 0.000000 23 H 1.763207 1.756595 0.000000 24 H 3.215789 3.762908 2.671139 0.000000 25 H 2.706737 3.791189 3.212544 1.758722 0.000000 26 H 6.269960 5.838422 5.830985 4.250983 4.827062 27 H 5.971670 5.092241 5.498291 4.744272 5.291190 28 H 6.076894 5.588930 6.059830 4.892998 4.914653 29 H 4.457406 4.861364 4.820570 3.023297 2.379180 30 H 4.964723 5.216225 4.710565 2.373533 2.813971 26 27 28 29 30 26 H 0.000000 27 H 1.744317 0.000000 28 H 1.761606 1.765980 0.000000 29 H 3.124581 3.889133 2.915134 0.000000 30 H 2.445314 3.641943 3.267721 1.758758 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.647053 1.484930 1.347174 2 1 0 2.520475 1.776027 2.379539 3 1 0 2.635336 2.359994 0.712474 4 1 0 3.598605 0.980113 1.231748 5 8 0 1.575388 0.619854 1.028649 6 15 0 1.430883 0.046663 -0.469300 7 7 0 -0.024651 -0.658504 -0.413345 8 8 0 1.767889 1.040138 -1.484715 9 8 0 2.466891 -1.154670 -0.528371 10 6 0 2.447048 -2.230585 0.382498 11 1 0 2.485766 -1.875532 1.404558 12 1 0 1.558371 -2.829624 0.244528 13 1 0 3.322556 -2.828809 0.176468 14 6 0 -1.183866 -0.176117 -0.137961 15 7 0 -2.218812 -0.980113 0.208371 16 7 0 -1.629769 1.103100 -0.146172 17 6 0 -2.200547 -2.413257 0.049023 18 6 0 -3.466520 -0.250381 0.262140 19 6 0 -0.872195 2.303180 -0.431972 20 6 0 -2.975199 1.191629 0.376960 21 1 0 -2.690307 -2.882184 0.893102 22 1 0 -1.180848 -2.753762 -0.009423 23 1 0 -2.716367 -2.708569 -0.861343 24 1 0 -4.053201 -0.406503 -0.641443 25 1 0 -4.062064 -0.558956 1.110637 26 1 0 -1.527110 2.999281 -0.942040 27 1 0 -0.044645 2.091640 -1.087400 28 1 0 -0.505660 2.773023 0.475248 29 1 0 -2.974792 1.536141 1.408799 30 1 0 -3.572723 1.877422 -0.209606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9868955 0.4683051 0.3698068 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1183.8823162592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.39D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999815 -0.013026 -0.005984 -0.012815 Ang= -2.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12422993 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000156863 0.001146240 0.000922400 2 1 -0.000123158 -0.000419100 0.000078110 3 1 0.000098489 -0.000261766 -0.000271545 4 1 0.000310197 -0.000283379 -0.000103056 5 8 0.000981715 0.003994282 0.000094126 6 15 0.000088486 -0.003400147 0.002439692 7 7 0.000879328 0.002490859 0.001787189 8 8 0.002739622 -0.001790220 0.000128084 9 8 -0.001869162 -0.001800776 -0.000984476 10 6 0.000809360 -0.000045365 -0.000128275 11 1 -0.000126105 0.000214163 -0.000115486 12 1 -0.000068299 0.000122510 -0.000471347 13 1 -0.000075091 0.000180408 0.000007166 14 6 -0.002166790 0.006057495 0.002025228 15 7 0.001369013 -0.003727139 -0.001101679 16 7 0.001966489 0.000224828 -0.000798702 17 6 -0.000636959 0.001578113 -0.001613400 18 6 0.001842231 0.000902646 0.001193175 19 6 -0.001885851 0.000286319 -0.002061804 20 6 -0.001094974 -0.001216363 -0.001267432 21 1 -0.000115677 -0.001084198 -0.000071920 22 1 -0.001016641 -0.000187594 0.000780374 23 1 0.000357353 -0.000370613 -0.000571930 24 1 0.000281764 0.000230037 0.000345065 25 1 -0.000069012 -0.000937093 -0.000169922 26 1 -0.001225826 -0.000866640 -0.000495020 27 1 -0.000978589 -0.001549569 -0.000295522 28 1 0.000190312 -0.000528706 0.000268342 29 1 0.000319606 0.000527493 0.000181878 30 1 -0.000624965 0.000513276 0.000270687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057495 RMS 0.001371282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022515748 RMS 0.002944966 Search for a local minimum. Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -1.16D-03 DEPred=-2.43D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 7.47D-01 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00330 0.00609 0.00974 0.01077 Eigenvalues --- 0.01670 0.01786 0.01795 0.01808 0.02477 Eigenvalues --- 0.02762 0.03295 0.04008 0.04551 0.04964 Eigenvalues --- 0.05669 0.06012 0.07254 0.07814 0.07888 Eigenvalues --- 0.07929 0.08365 0.08461 0.08744 0.10322 Eigenvalues --- 0.10337 0.10672 0.10710 0.10768 0.14833 Eigenvalues --- 0.15654 0.15800 0.15949 0.15996 0.16002 Eigenvalues --- 0.16008 0.16036 0.16053 0.16107 0.16185 Eigenvalues --- 0.16289 0.16513 0.17129 0.17630 0.21089 Eigenvalues --- 0.21968 0.22554 0.23037 0.24555 0.25054 Eigenvalues --- 0.25287 0.25857 0.27900 0.28382 0.31274 Eigenvalues --- 0.31656 0.33454 0.33573 0.33666 0.33795 Eigenvalues --- 0.33917 0.33967 0.34003 0.34111 0.34131 Eigenvalues --- 0.34461 0.34978 0.35130 0.35178 0.35650 Eigenvalues --- 0.36111 0.37756 0.40607 0.43491 0.43866 Eigenvalues --- 0.44189 0.46951 0.47517 0.48228 0.54683 Eigenvalues --- 0.66552 0.76244 0.89874 1.29208 RFO step: Lambda=-3.04602905D-03 EMin= 2.04309389D-03 Quartic linear search produced a step of -0.29608. Iteration 1 RMS(Cart)= 0.18255885 RMS(Int)= 0.00535442 Iteration 2 RMS(Cart)= 0.01133723 RMS(Int)= 0.00013502 Iteration 3 RMS(Cart)= 0.00003557 RMS(Int)= 0.00013424 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04102 0.00039 0.00032 -0.00000 0.00032 2.04134 R2 2.04293 -0.00019 -0.00033 0.00069 0.00036 2.04329 R3 2.04721 0.00007 -0.00035 0.00158 0.00123 2.04844 R4 2.67133 0.00053 0.00281 -0.00897 -0.00615 2.66517 R5 3.04315 -0.00242 -0.00743 0.02374 0.01631 3.05946 R6 3.05819 -0.00057 -0.00656 0.00422 -0.00234 3.05585 R7 2.75902 -0.00255 -0.00140 -0.00043 -0.00183 2.75719 R8 2.99985 -0.00197 -0.00144 0.00821 0.00677 3.00662 R9 2.42910 0.00448 -0.00473 0.00350 -0.00123 2.42786 R10 2.66422 -0.00035 -0.00236 0.00431 0.00195 2.66617 R11 2.04594 -0.00011 0.00026 -0.00052 -0.00026 2.04568 R12 2.04198 0.00029 0.00046 -0.00053 -0.00007 2.04191 R13 2.04129 -0.00001 0.00008 -0.00014 -0.00006 2.04123 R14 2.56159 0.00481 0.00592 -0.01406 -0.00819 2.55339 R15 2.56007 0.00423 0.00102 -0.00130 -0.00008 2.55999 R16 2.72516 -0.00112 -0.00244 0.00621 0.00377 2.72893 R17 2.73337 -0.00278 -0.00207 0.00470 0.00237 2.73574 R18 2.73573 -0.00096 0.00103 -0.00904 -0.00801 2.72771 R19 2.73305 0.00101 0.00054 0.00102 0.00173 2.73478 R20 2.04600 0.00108 0.00258 -0.00668 -0.00410 2.04189 R21 2.03455 -0.00007 0.00074 -0.00372 -0.00298 2.03157 R22 2.05455 0.00052 0.00048 -0.00008 0.00040 2.05495 R23 2.88700 -0.00096 0.00404 -0.01636 -0.01237 2.87463 R24 2.05714 -0.00017 -0.00014 0.00028 0.00014 2.05728 R25 2.04391 0.00094 0.00209 -0.00520 -0.00311 2.04080 R26 2.04723 0.00076 0.00071 -0.00163 -0.00092 2.04631 R27 2.03457 -0.00182 0.00454 -0.01387 -0.00933 2.02524 R28 2.05116 0.00025 -0.00149 0.00316 0.00167 2.05283 R29 2.05571 -0.00041 -0.00122 0.00358 0.00236 2.05807 R30 2.04528 0.00037 0.00054 -0.00126 -0.00073 2.04455 A1 1.91957 0.00027 0.00219 -0.00737 -0.00519 1.91438 A2 1.90749 0.00016 0.00141 -0.00525 -0.00384 1.90365 A3 1.86656 -0.00018 -0.00159 0.00622 0.00463 1.87118 A4 1.90091 0.00049 0.00327 -0.00853 -0.00526 1.89565 A5 1.93354 -0.00028 -0.00293 0.00905 0.00611 1.93965 A6 1.93554 -0.00045 -0.00242 0.00586 0.00345 1.93899 A7 2.08915 -0.00031 0.00069 -0.00568 -0.00499 2.08415 A8 1.77587 0.00695 0.00650 0.01522 0.02169 1.79756 A9 1.96494 -0.00131 0.00234 -0.00562 -0.00350 1.96144 A10 1.81874 -0.00067 0.00248 -0.02514 -0.02270 1.79604 A11 2.12722 -0.00035 -0.01034 0.01266 0.00229 2.12951 A12 1.83227 -0.00497 -0.00158 0.00504 0.00364 1.83591 A13 1.91604 0.00032 0.00210 -0.00686 -0.00478 1.91126 A14 2.28496 0.02252 0.02078 0.06637 0.08714 2.37210 A15 2.14635 0.00078 0.00591 -0.01962 -0.01371 2.13264 A16 1.93814 -0.00023 0.00030 -0.00084 -0.00054 1.93760 A17 1.93066 -0.00050 -0.00060 0.00231 0.00171 1.93237 A18 1.86293 -0.00011 0.00024 -0.00054 -0.00030 1.86263 A19 1.90895 0.00031 -0.00039 0.00120 0.00082 1.90977 A20 1.90995 0.00024 0.00016 -0.00083 -0.00067 1.90928 A21 1.91262 0.00031 0.00032 -0.00141 -0.00109 1.91153 A22 2.11845 -0.01122 0.00697 -0.01494 -0.00799 2.11046 A23 2.27823 0.01484 -0.00616 0.01654 0.01036 2.28859 A24 1.88631 -0.00362 -0.00080 -0.00178 -0.00256 1.88376 A25 2.15501 -0.00007 -0.00098 0.00208 0.00131 2.15632 A26 1.94858 0.00218 -0.00006 -0.00229 -0.00265 1.94594 A27 2.11345 -0.00215 -0.00275 0.00094 -0.00157 2.11188 A28 2.22902 0.00731 -0.00926 0.02030 0.01017 2.23919 A29 1.94100 0.00021 0.00399 -0.01134 -0.00781 1.93318 A30 2.10306 -0.00755 0.00799 -0.02494 -0.01767 2.08539 A31 1.91617 -0.00021 0.00096 -0.00689 -0.00592 1.91025 A32 1.90954 -0.00152 -0.00217 -0.00306 -0.00523 1.90431 A33 1.93526 0.00099 0.00177 0.00284 0.00461 1.93987 A34 1.91110 0.00028 -0.00304 0.01204 0.00900 1.92010 A35 1.89709 -0.00028 -0.00134 0.00471 0.00338 1.90047 A36 1.89440 0.00076 0.00377 -0.00941 -0.00564 1.88877 A37 1.77376 0.00029 0.00447 -0.01498 -0.01098 1.76278 A38 1.94087 -0.00025 0.00095 -0.00696 -0.00600 1.93487 A39 1.93928 -0.00015 -0.00255 0.01063 0.00826 1.94754 A40 1.95096 0.00025 0.00162 -0.00886 -0.00719 1.94377 A41 1.96862 -0.00024 -0.00331 0.01348 0.01031 1.97892 A42 1.88967 0.00010 -0.00099 0.00562 0.00459 1.89426 A43 1.88520 -0.00044 0.00206 -0.00021 0.00184 1.88704 A44 1.93857 0.00027 -0.00584 0.00690 0.00102 1.93959 A45 1.95038 -0.00093 0.00144 -0.01208 -0.01067 1.93972 A46 1.87999 0.00089 -0.00070 0.01469 0.01396 1.89395 A47 1.89603 0.00010 0.00118 0.00117 0.00235 1.89838 A48 1.91167 0.00018 0.00189 -0.00937 -0.00753 1.90413 A49 1.78669 0.00091 -0.00047 -0.00161 -0.00211 1.78457 A50 1.94135 -0.00044 -0.00099 0.00045 -0.00057 1.94078 A51 1.93515 -0.00070 -0.00140 0.00663 0.00529 1.94044 A52 1.95017 0.00001 -0.00203 0.00074 -0.00120 1.94897 A53 1.96038 0.00020 0.00556 -0.01005 -0.00456 1.95582 A54 1.88977 0.00003 -0.00070 0.00363 0.00291 1.89269 D1 3.09766 0.00007 0.00256 -0.00280 -0.00024 3.09742 D2 1.00584 0.00002 0.00253 -0.00283 -0.00031 1.00554 D3 -1.10718 -0.00010 0.00197 -0.00209 -0.00012 -1.10731 D4 -2.98343 -0.00273 -0.01240 0.02452 0.01200 -2.97142 D5 -0.67739 0.00117 -0.01909 0.04827 0.02913 -0.64826 D6 1.39792 0.00046 -0.01375 0.02165 0.00807 1.40600 D7 1.02297 -0.00035 -0.10340 0.03430 -0.06903 0.95394 D8 -1.18049 -0.00472 -0.10510 0.01895 -0.08628 -1.26677 D9 2.91438 -0.00016 -0.09892 0.01405 -0.08479 2.82959 D10 0.96711 0.00321 0.00152 0.05593 0.05737 1.02448 D11 -0.89290 -0.00242 -0.00591 0.04650 0.04062 -0.85228 D12 3.07545 0.00145 0.00683 0.03149 0.03837 3.11382 D13 -2.82435 -0.00130 0.04739 -0.12254 -0.07513 -2.89948 D14 0.34074 -0.00166 0.04600 -0.11154 -0.06557 0.27518 D15 -0.94996 0.00012 -0.00917 0.02036 0.01119 -0.93877 D16 1.17306 0.00000 -0.00987 0.02290 0.01303 1.18609 D17 -3.03051 0.00003 -0.00968 0.02216 0.01249 -3.01803 D18 -0.21849 -0.00073 -0.01413 0.04813 0.03394 -0.18455 D19 -2.97950 -0.00017 -0.00358 0.04602 0.04229 -2.93721 D20 2.90431 -0.00018 -0.01309 0.03962 0.02655 2.93087 D21 0.14330 0.00038 -0.00255 0.03751 0.03490 0.17820 D22 -0.04377 -0.00120 0.02408 -0.12331 -0.09944 -0.14321 D23 -3.03174 -0.00012 -0.00773 -0.00005 -0.00778 -3.03952 D24 3.11892 -0.00140 0.02275 -0.11326 -0.09073 3.02819 D25 0.13096 -0.00032 -0.00906 0.01001 0.00093 0.13189 D26 2.47058 -0.00031 -0.00588 0.05420 0.04836 2.51894 D27 0.37289 0.00042 -0.00142 0.04556 0.04418 0.41707 D28 -1.71605 -0.00017 -0.00580 0.05740 0.05164 -1.66441 D29 -1.08601 0.00004 -0.01673 0.05588 0.03912 -1.04689 D30 3.09948 0.00076 -0.01226 0.04724 0.03494 3.13442 D31 1.01055 0.00017 -0.01664 0.05908 0.04240 1.05294 D32 -0.33252 -0.00047 0.01209 -0.06642 -0.05431 -0.38683 D33 1.74601 -0.00013 0.01697 -0.08824 -0.07126 1.67474 D34 -2.43091 -0.00028 0.01462 -0.07860 -0.06391 -2.49481 D35 -3.10388 -0.00042 0.02188 -0.06879 -0.04693 3.13237 D36 -1.02535 -0.00008 0.02677 -0.09060 -0.06389 -1.08924 D37 1.08092 -0.00022 0.02442 -0.08097 -0.05653 1.02439 D38 2.53805 0.00115 -0.01655 0.08241 0.06585 2.60389 D39 0.48000 0.00019 -0.01362 0.06074 0.04710 0.52711 D40 -1.66055 0.00044 -0.01288 0.07649 0.06355 -1.59700 D41 -0.76987 0.00074 0.01773 -0.04949 -0.03172 -0.80159 D42 -2.82792 -0.00022 0.02067 -0.07117 -0.05046 -2.87838 D43 1.31471 0.00002 0.02140 -0.05542 -0.03401 1.28070 D44 -0.32662 0.00008 0.01655 -0.05143 -0.03490 -0.36152 D45 1.75850 0.00040 0.01345 -0.05127 -0.03777 1.72072 D46 -2.42076 -0.00034 0.01097 -0.04190 -0.03086 -2.45163 D47 2.95593 -0.00036 -0.01212 0.05721 0.04486 3.00079 D48 -1.24214 -0.00004 -0.01522 0.05737 0.04199 -1.20015 D49 0.86179 -0.00078 -0.01770 0.06674 0.04890 0.91068 D50 0.37579 0.00023 -0.01617 0.06646 0.05025 0.42603 D51 -1.70314 0.00022 -0.01379 0.06652 0.05270 -1.65045 D52 2.45226 0.00004 -0.01543 0.06855 0.05308 2.50534 D53 -1.69554 0.00025 -0.02064 0.08712 0.06648 -1.62906 D54 2.50872 0.00024 -0.01826 0.08717 0.06893 2.57765 D55 0.38094 0.00005 -0.01989 0.08920 0.06931 0.45025 D56 2.45338 0.00012 -0.01811 0.07643 0.05826 2.51164 D57 0.37445 0.00010 -0.01573 0.07648 0.06071 0.43516 D58 -1.75333 -0.00008 -0.01736 0.07851 0.06109 -1.69224 Item Value Threshold Converged? Maximum Force 0.022516 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.710023 0.001800 NO RMS Displacement 0.185959 0.001200 NO Predicted change in Energy=-2.127437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319090 -0.497898 0.453535 2 1 0 0.597269 -1.128096 0.952257 3 1 0 0.843924 0.420440 0.137301 4 1 0 2.115657 -0.254234 1.147176 5 8 0 1.812221 -1.222049 -0.651685 6 15 0 2.877967 -0.522099 -1.649386 7 7 0 2.963591 -1.566754 -2.880777 8 8 0 2.598418 0.895022 -1.855359 9 8 0 4.254873 -0.684030 -0.868811 10 6 0 4.765784 -1.946337 -0.499857 11 1 0 4.034721 -2.511261 0.064300 12 1 0 5.059228 -2.510187 -1.373649 13 1 0 5.632002 -1.762313 0.118664 14 6 0 2.125170 -2.118722 -3.682660 15 7 0 2.485477 -3.174474 -4.445090 16 7 0 0.837692 -1.814063 -3.973805 17 6 0 3.850362 -3.621591 -4.595271 18 6 0 1.491071 -3.461790 -5.457220 19 6 0 -0.021499 -0.850419 -3.328272 20 6 0 0.258384 -2.813723 -4.845254 21 1 0 3.869888 -4.699467 -4.668321 22 1 0 4.421769 -3.300148 -3.743262 23 1 0 4.305283 -3.199912 -5.488435 24 1 0 1.755854 -2.994906 -6.404377 25 1 0 1.382149 -4.524304 -5.616868 26 1 0 -0.712988 -0.466906 -4.068102 27 1 0 0.545062 -0.030315 -2.934562 28 1 0 -0.589314 -1.308922 -2.523641 29 1 0 -0.335203 -3.531672 -4.281072 30 1 0 -0.375900 -2.358869 -5.594498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080231 0.000000 3 H 1.081264 1.767189 0.000000 4 H 1.083987 1.762706 1.758505 0.000000 5 O 1.410350 2.014340 2.063461 2.065101 0.000000 6 P 2.617816 3.512458 2.866699 2.910950 1.618997 7 N 3.868395 4.525931 4.189358 4.320429 2.532454 8 O 2.984610 3.997538 2.697067 3.251010 2.559087 9 O 3.225224 4.109934 3.723801 2.970720 2.510609 10 C 3.858320 4.489396 4.624780 3.549522 3.044861 11 H 3.402909 3.810208 4.333750 3.154298 2.667247 12 H 4.623477 5.218150 5.351666 4.484249 3.567013 13 H 4.506894 5.142533 5.262171 3.961921 3.933960 14 C 4.514969 4.979787 4.762461 5.177231 3.176282 15 N 5.702722 6.073248 6.051149 6.319652 4.319161 16 N 4.643854 4.979401 4.679127 5.503699 3.512359 17 C 6.454088 6.897478 6.911869 6.879244 5.046156 18 C 6.614474 6.879419 6.840262 7.368621 5.311567 19 C 4.027843 4.333925 3.791337 4.995249 3.265694 20 C 5.879227 6.047091 5.968963 6.775667 4.746984 21 H 7.098814 7.419947 7.646169 7.527112 5.697349 22 H 5.923878 6.433701 6.457748 6.205814 4.548195 23 H 7.178108 7.715199 7.532387 7.583061 5.789770 24 H 7.311414 7.677718 7.435708 8.041560 6.019939 25 H 7.284622 7.436643 7.605961 8.032672 5.978536 26 H 4.957369 5.230483 4.571299 5.936800 4.314954 27 H 3.506702 4.039209 3.119109 4.379212 2.870096 28 H 3.628132 3.677300 3.482165 4.680185 3.046167 29 H 5.861482 5.833902 6.044133 6.798102 4.808143 30 H 6.550948 6.732151 6.485834 7.489160 5.523734 6 7 8 9 10 6 P 0.000000 7 N 1.617084 0.000000 8 O 1.459042 2.691686 0.000000 9 O 1.591035 2.548454 2.492093 0.000000 10 C 2.629397 3.010110 3.822065 1.410878 0.000000 11 H 2.869071 3.273055 4.165432 2.063477 1.082528 12 H 2.964191 2.748307 4.228839 2.058324 1.080531 13 H 3.499834 4.019366 4.490080 2.008553 1.080170 14 C 2.692603 1.284771 3.556072 3.809426 4.139178 15 N 3.873642 2.293563 4.824962 4.703493 4.719426 16 N 3.351838 2.403190 3.863562 4.753430 5.245543 17 C 4.385276 2.819257 5.429022 4.762290 4.518505 18 C 5.006483 3.521014 5.760333 6.033909 6.131541 19 C 3.366504 3.102281 3.475630 4.935990 5.667366 20 C 4.725180 3.568228 5.307544 6.026576 6.320719 21 H 5.248645 3.718948 6.389655 5.541500 5.075277 22 H 3.805942 2.423802 4.948559 3.890295 3.531405 23 H 4.893486 3.356668 5.734205 5.260525 5.164244 24 H 5.475751 3.989236 6.044420 6.498287 6.709883 25 H 5.830611 4.328309 6.708007 6.748651 6.654224 26 H 4.329918 4.017044 4.209096 5.912889 6.703583 27 H 2.708500 2.865802 2.497438 4.296204 5.235783 28 H 3.661345 3.580106 3.932633 5.157044 5.760128 29 H 5.129109 4.087025 5.838308 6.389162 6.544535 30 H 5.433717 4.375378 5.780618 6.825047 7.249998 11 12 13 14 15 11 H 0.000000 12 H 1.765592 0.000000 13 H 1.764989 1.764762 0.000000 14 C 4.223764 3.754127 5.184107 0.000000 15 N 4.814001 4.061923 5.720373 1.351196 0.000000 16 N 5.197439 5.006672 6.303681 1.354689 2.188155 17 C 4.793582 3.615996 5.371438 2.463283 1.444085 18 C 6.153117 5.505710 7.150246 2.314083 1.447689 19 C 5.542640 5.691148 6.683935 2.518406 3.596308 20 C 6.201284 5.932308 7.390651 2.306413 2.291335 21 H 5.216619 4.130658 5.886183 3.267386 2.071721 22 H 3.907643 2.577878 4.329443 2.583371 2.063391 23 H 5.601813 4.239766 5.938555 3.030294 2.097835 24 H 6.875386 6.037835 7.687254 2.883025 2.098428 25 H 6.585146 5.965105 7.654161 3.174912 2.100580 26 H 6.617921 6.689809 7.711419 3.306388 4.207519 27 H 5.227426 5.381813 6.180531 2.723570 3.991571 28 H 5.433669 5.888255 6.774371 3.060641 4.077571 29 H 6.246577 6.212602 7.622063 2.899648 2.847934 30 H 7.176266 6.883246 8.312099 3.157237 3.189644 16 17 18 19 20 16 N 0.000000 17 C 3.567852 0.000000 18 C 2.311370 2.516893 0.000000 19 C 1.443443 4.927067 3.693175 0.000000 20 C 1.447184 3.690183 1.521187 2.496824 0.000000 21 H 4.242891 1.080524 2.795170 5.635049 4.078026 22 H 3.886799 1.075059 3.398937 5.090777 4.334140 23 H 4.029748 1.087432 2.826543 5.376565 4.115849 24 H 2.853961 2.837704 1.088668 4.149726 2.169357 25 H 3.215820 2.819685 1.079947 4.550311 2.187309 26 H 2.056290 5.572621 3.969490 1.082861 2.656140 27 H 2.085045 5.155602 4.362770 1.071713 3.388258 28 H 2.096304 5.417640 4.191507 1.086311 2.893598 29 H 2.102446 4.198305 2.173358 2.862753 1.089082 30 H 2.096727 4.522634 2.172754 2.745324 1.081931 21 22 23 24 25 21 H 0.000000 22 H 1.765899 0.000000 23 H 1.763752 1.751926 0.000000 24 H 3.223129 3.779128 2.716720 0.000000 25 H 2.668195 3.774685 3.211731 1.760365 0.000000 26 H 6.267183 5.873543 5.888098 4.236052 4.821903 27 H 5.988436 5.135626 5.541468 4.721698 5.300134 28 H 5.998327 5.528418 6.026850 4.837610 4.877849 29 H 4.381380 4.792872 4.806444 3.028046 2.391437 30 H 4.935881 5.227878 4.757318 2.367451 2.789327 26 27 28 29 30 26 H 0.000000 27 H 1.748775 0.000000 28 H 1.763419 1.757982 0.000000 29 H 3.095298 3.853240 2.844953 0.000000 30 H 2.454187 3.653162 3.252399 1.761310 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.798204 1.551820 1.119739 2 1 0 2.719454 1.973463 2.111159 3 1 0 2.831404 2.346677 0.387461 4 1 0 3.715821 0.978937 1.050357 5 8 0 1.669775 0.728382 0.925615 6 15 0 1.458905 -0.008222 -0.500603 7 7 0 -0.039150 -0.605728 -0.383220 8 8 0 1.872946 0.826312 -1.623513 9 8 0 2.420920 -1.270982 -0.394038 10 6 0 2.280557 -2.239158 0.622579 11 1 0 2.284683 -1.777416 1.601683 12 1 0 1.365605 -2.799249 0.493321 13 1 0 3.126661 -2.905090 0.536502 14 6 0 -1.203731 -0.131577 -0.119468 15 7 0 -2.237401 -0.951404 0.172324 16 7 0 -1.663701 1.142493 -0.100599 17 6 0 -2.192534 -2.384505 0.000311 18 6 0 -3.497552 -0.238810 0.166656 19 6 0 -0.910243 2.367484 -0.223997 20 6 0 -3.024319 1.189511 0.390168 21 1 0 -2.753799 -2.859643 0.791992 22 1 0 -1.168471 -2.710465 0.028526 23 1 0 -2.616538 -2.678176 -0.957022 24 1 0 -3.998601 -0.344961 -0.794010 25 1 0 -4.159989 -0.596952 0.940735 26 1 0 -1.543160 3.105581 -0.700670 27 1 0 -0.037772 2.225054 -0.829865 28 1 0 -0.609171 2.742032 0.750242 29 1 0 -3.053618 1.462557 1.444059 30 1 0 -3.615725 1.905167 -0.165396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9870755 0.4614981 0.3626547 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1179.1238396587 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999851 0.015352 0.000332 0.007832 Ang= 1.98 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12455087 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000441089 0.002724191 0.003398140 2 1 -0.000121280 -0.001031770 -0.000201907 3 1 0.000211519 -0.000393279 -0.001008313 4 1 0.000408727 -0.000664660 -0.000614263 5 8 0.003465873 0.003130326 -0.006504763 6 15 -0.005590745 -0.003201951 0.006254345 7 7 0.000215891 0.001819928 0.003858252 8 8 -0.001686791 -0.004613652 -0.003863792 9 8 -0.001423469 -0.004028584 -0.003707913 10 6 0.000885238 0.001305174 0.000699228 11 1 -0.000113293 0.000074531 -0.000086138 12 1 -0.000061035 0.000266107 -0.000371420 13 1 0.000069992 0.000155385 0.000090803 14 6 0.001565332 0.011115059 0.007616355 15 7 0.003750903 -0.009964507 -0.005168598 16 7 -0.000001928 0.000061817 -0.003625308 17 6 -0.001936199 0.004929150 -0.002292521 18 6 0.004052759 0.003159827 0.002121083 19 6 -0.001994205 -0.003864628 0.002646374 20 6 -0.003384172 -0.001913783 -0.001490363 21 1 0.000307013 -0.002248698 0.000066124 22 1 -0.000060498 -0.000918744 0.001452155 23 1 -0.000105466 -0.000570858 -0.000717847 24 1 0.000222166 -0.000589930 -0.000148881 25 1 -0.000110880 -0.001813503 0.000382243 26 1 -0.000028476 0.000631228 0.000009434 27 1 0.002993936 0.003580200 0.000396442 28 1 -0.000255570 0.000717414 -0.000066373 29 1 0.000376494 0.001002083 -0.000024811 30 1 -0.001210748 0.001146125 0.000902232 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115059 RMS 0.002877065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012285749 RMS 0.002267117 Search for a local minimum. Step number 27 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -3.21D-04 DEPred=-2.13D-03 R= 1.51D-01 Trust test= 1.51D-01 RLast= 4.04D-01 DXMaxT set to 1.83D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00329 0.00611 0.01012 0.01055 Eigenvalues --- 0.01695 0.01787 0.01805 0.01925 0.02475 Eigenvalues --- 0.02837 0.03326 0.04373 0.04617 0.04974 Eigenvalues --- 0.05678 0.06033 0.07371 0.07813 0.07904 Eigenvalues --- 0.08000 0.08282 0.08408 0.08728 0.10278 Eigenvalues --- 0.10323 0.10600 0.10660 0.10765 0.14801 Eigenvalues --- 0.15559 0.15813 0.15977 0.15997 0.15999 Eigenvalues --- 0.16006 0.16048 0.16066 0.16094 0.16189 Eigenvalues --- 0.16290 0.16442 0.17077 0.18546 0.20142 Eigenvalues --- 0.22012 0.22573 0.23195 0.24463 0.25055 Eigenvalues --- 0.25366 0.25834 0.27878 0.29079 0.31317 Eigenvalues --- 0.32217 0.33405 0.33650 0.33739 0.33826 Eigenvalues --- 0.33926 0.33964 0.34003 0.34108 0.34147 Eigenvalues --- 0.34800 0.35072 0.35173 0.35501 0.35641 Eigenvalues --- 0.36558 0.38981 0.41070 0.43444 0.43957 Eigenvalues --- 0.44179 0.46955 0.47512 0.48109 0.57318 Eigenvalues --- 0.67411 0.78410 0.93809 1.21558 RFO step: Lambda=-8.23214917D-04 EMin= 2.28979179D-03 Quartic linear search produced a step of -0.47437. Iteration 1 RMS(Cart)= 0.07128803 RMS(Int)= 0.00155820 Iteration 2 RMS(Cart)= 0.00230948 RMS(Int)= 0.00023519 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00023519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04134 0.00059 -0.00015 0.00069 0.00054 2.04188 R2 2.04329 -0.00013 -0.00017 -0.00073 -0.00090 2.04239 R3 2.04844 -0.00024 -0.00058 -0.00059 -0.00117 2.04727 R4 2.66517 0.00154 0.00292 0.00396 0.00688 2.67206 R5 3.05946 -0.00699 -0.00774 -0.01345 -0.02119 3.03827 R6 3.05585 -0.00833 0.00111 -0.00377 -0.00266 3.05319 R7 2.75719 -0.00361 0.00087 -0.00290 -0.00203 2.75516 R8 3.00662 -0.00199 -0.00321 -0.00392 -0.00713 2.99949 R9 2.42786 -0.00593 0.00059 -0.00431 -0.00373 2.42414 R10 2.66617 -0.00124 -0.00092 -0.00313 -0.00405 2.66212 R11 2.04568 -0.00001 0.00013 0.00025 0.00037 2.04605 R12 2.04191 0.00014 0.00003 0.00065 0.00069 2.04259 R13 2.04123 0.00013 0.00003 0.00007 0.00010 2.04133 R14 2.55339 0.00841 0.00389 0.01057 0.01447 2.56786 R15 2.55999 -0.00062 0.00004 0.00144 0.00171 2.56171 R16 2.72893 -0.00191 -0.00179 -0.00379 -0.00558 2.72335 R17 2.73574 -0.00157 -0.00112 -0.00364 -0.00504 2.73070 R18 2.72771 0.00162 0.00380 0.00366 0.00746 2.73517 R19 2.73478 0.00079 -0.00082 0.00310 0.00238 2.73716 R20 2.04189 0.00224 0.00195 0.00457 0.00652 2.04841 R21 2.03157 0.00084 0.00141 0.00121 0.00262 2.03419 R22 2.05495 0.00032 -0.00019 0.00111 0.00092 2.05586 R23 2.87463 0.00385 0.00587 0.00704 0.01285 2.88747 R24 2.05728 -0.00007 -0.00007 -0.00062 -0.00068 2.05660 R25 2.04080 0.00174 0.00147 0.00370 0.00517 2.04598 R26 2.04631 0.00024 0.00043 0.00028 0.00072 2.04703 R27 2.02524 0.00447 0.00442 0.00759 0.01202 2.03726 R28 2.05283 -0.00022 -0.00079 -0.00232 -0.00312 2.04971 R29 2.05807 -0.00088 -0.00112 -0.00241 -0.00353 2.05454 R30 2.04455 0.00057 0.00034 0.00099 0.00133 2.04589 A1 1.91438 0.00102 0.00246 0.00392 0.00636 1.92074 A2 1.90365 0.00073 0.00182 0.00243 0.00424 1.90789 A3 1.87118 -0.00086 -0.00220 -0.00296 -0.00517 1.86601 A4 1.89565 0.00119 0.00250 0.00584 0.00832 1.90397 A5 1.93965 -0.00111 -0.00290 -0.00448 -0.00739 1.93226 A6 1.93899 -0.00095 -0.00164 -0.00465 -0.00630 1.93269 A7 2.08415 -0.00042 0.00237 -0.00086 0.00151 2.08567 A8 1.79756 0.00261 -0.01029 0.01125 0.00101 1.79857 A9 1.96144 -0.00031 0.00166 0.00129 0.00291 1.96436 A10 1.79604 0.00236 0.01077 0.00547 0.01621 1.81225 A11 2.12951 -0.00482 -0.00109 -0.01399 -0.01506 2.11445 A12 1.83591 -0.00261 -0.00173 -0.01007 -0.01187 1.82404 A13 1.91126 0.00370 0.00227 0.00843 0.01059 1.92185 A14 2.37210 -0.01229 -0.04134 0.01617 -0.02517 2.34693 A15 2.13264 0.00389 0.00650 0.01187 0.01837 2.15101 A16 1.93760 -0.00005 0.00026 0.00055 0.00081 1.93841 A17 1.93237 -0.00063 -0.00081 -0.00291 -0.00372 1.92865 A18 1.86263 -0.00004 0.00014 -0.00004 0.00010 1.86274 A19 1.90977 0.00026 -0.00039 0.00046 0.00007 1.90984 A20 1.90928 0.00020 0.00032 0.00066 0.00098 1.91026 A21 1.91153 0.00027 0.00052 0.00132 0.00183 1.91336 A22 2.11046 0.00612 0.00379 0.00236 0.00610 2.11656 A23 2.28859 -0.00594 -0.00492 -0.00148 -0.00647 2.28212 A24 1.88376 -0.00018 0.00121 -0.00097 0.00039 1.88415 A25 2.15632 0.00218 -0.00062 0.00014 -0.00035 2.15597 A26 1.94594 -0.00220 0.00126 0.00035 0.00138 1.94732 A27 2.11188 -0.00006 0.00074 -0.00408 -0.00320 2.10868 A28 2.23919 -0.00520 -0.00483 -0.00986 -0.01599 2.22320 A29 1.93318 0.00154 0.00371 0.00931 0.01223 1.94541 A30 2.08539 0.00359 0.00838 0.01342 0.02086 2.10624 A31 1.91025 0.00001 0.00281 -0.00185 0.00095 1.91120 A32 1.90431 -0.00028 0.00248 -0.00516 -0.00269 1.90162 A33 1.93987 0.00034 -0.00219 0.00717 0.00497 1.94484 A34 1.92010 -0.00062 -0.00427 -0.00553 -0.00981 1.91029 A35 1.90047 -0.00035 -0.00160 -0.00234 -0.00395 1.89652 A36 1.88877 0.00089 0.00267 0.00770 0.01035 1.89912 A37 1.76278 0.00209 0.00521 0.01117 0.01600 1.77878 A38 1.93487 -0.00042 0.00285 0.00032 0.00315 1.93802 A39 1.94754 -0.00111 -0.00392 -0.00522 -0.00894 1.93860 A40 1.94377 -0.00034 0.00341 0.00100 0.00436 1.94814 A41 1.97892 -0.00048 -0.00489 -0.00472 -0.00940 1.96952 A42 1.89426 0.00029 -0.00218 -0.00190 -0.00414 1.89012 A43 1.88704 0.00042 -0.00087 0.00081 -0.00007 1.88697 A44 1.93959 -0.00172 -0.00048 -0.00760 -0.00807 1.93151 A45 1.93972 0.00155 0.00506 0.00314 0.00821 1.94793 A46 1.89395 -0.00034 -0.00662 0.00109 -0.00554 1.88840 A47 1.89838 -0.00039 -0.00112 0.00091 -0.00022 1.89816 A48 1.90413 0.00044 0.00357 0.00175 0.00536 1.90950 A49 1.78457 -0.00120 0.00100 -0.00054 0.00024 1.78481 A50 1.94078 0.00012 0.00027 -0.00203 -0.00176 1.93902 A51 1.94044 -0.00055 -0.00251 -0.00533 -0.00772 1.93272 A52 1.94897 0.00016 0.00057 -0.00483 -0.00391 1.94506 A53 1.95582 0.00193 0.00216 0.01338 0.01531 1.97113 A54 1.89269 -0.00047 -0.00138 -0.00073 -0.00217 1.89052 D1 3.09742 0.00013 0.00011 0.00361 0.00372 3.10114 D2 1.00554 0.00006 0.00015 0.00328 0.00343 1.00896 D3 -1.10731 -0.00005 0.00006 0.00210 0.00216 -1.10515 D4 -2.97142 0.00057 -0.00569 -0.02718 -0.03281 -3.00423 D5 -0.64826 -0.00384 -0.01382 -0.03553 -0.04937 -0.69763 D6 1.40600 0.00177 -0.00383 -0.02175 -0.02563 1.38037 D7 0.95394 0.00010 0.03275 -0.05526 -0.02251 0.93143 D8 -1.26677 0.00172 0.04093 -0.05718 -0.01617 -1.28294 D9 2.82959 0.00275 0.04022 -0.04859 -0.00845 2.82114 D10 1.02448 0.00027 -0.02721 0.01807 -0.00923 1.01525 D11 -0.85228 -0.00256 -0.01927 0.00717 -0.01210 -0.86438 D12 3.11382 0.00290 -0.01820 0.02643 0.00831 3.12213 D13 -2.89948 0.00008 0.03564 0.00394 0.03973 -2.85975 D14 0.27518 -0.00001 0.03110 0.00793 0.03889 0.31406 D15 -0.93877 0.00020 -0.00531 -0.00570 -0.01100 -0.94977 D16 1.18609 0.00007 -0.00618 -0.00673 -0.01291 1.17317 D17 -3.01803 0.00001 -0.00592 -0.00678 -0.01271 -3.03074 D18 -0.18455 -0.00057 -0.01610 -0.01144 -0.02769 -0.21224 D19 -2.93721 -0.00023 -0.02006 -0.00089 -0.02121 -2.95843 D20 2.93087 -0.00063 -0.01260 -0.01462 -0.02717 2.90370 D21 0.17820 -0.00029 -0.01656 -0.00407 -0.02069 0.15751 D22 -0.14321 0.00086 0.04717 0.03858 0.08514 -0.05807 D23 -3.03952 0.00054 0.00369 -0.02483 -0.02106 -3.06058 D24 3.02819 0.00067 0.04304 0.04213 0.08428 3.11247 D25 0.13189 0.00035 -0.00044 -0.02129 -0.02192 0.10997 D26 2.51894 0.00026 -0.02294 -0.00018 -0.02315 2.49579 D27 0.41707 0.00118 -0.02096 0.01087 -0.01012 0.40695 D28 -1.66441 0.00005 -0.02450 0.00024 -0.02429 -1.68870 D29 -1.04689 -0.00049 -0.01856 -0.01064 -0.02916 -1.07605 D30 3.13442 0.00043 -0.01657 0.00041 -0.01613 3.11829 D31 1.05294 -0.00070 -0.02011 -0.01021 -0.03030 1.02265 D32 -0.38683 0.00033 0.02576 0.02536 0.05132 -0.33552 D33 1.67474 0.00088 0.03381 0.03263 0.06649 1.74123 D34 -2.49481 0.00020 0.03032 0.02686 0.05732 -2.43750 D35 3.13237 0.00008 0.02226 0.03456 0.05690 -3.09391 D36 -1.08924 0.00063 0.03031 0.04183 0.07208 -1.01716 D37 1.02439 -0.00005 0.02682 0.03606 0.06290 1.08729 D38 2.60389 -0.00042 -0.03124 0.00217 -0.02889 2.57500 D39 0.52711 0.00074 -0.02234 0.00480 -0.01740 0.50971 D40 -1.59700 0.00028 -0.03015 0.00566 -0.02431 -1.62131 D41 -0.80159 -0.00047 0.01505 0.06953 0.08441 -0.71718 D42 -2.87838 0.00070 0.02394 0.07215 0.09590 -2.78247 D43 1.28070 0.00024 0.01613 0.07301 0.08900 1.36970 D44 -0.36152 0.00019 0.01656 0.03756 0.05416 -0.30737 D45 1.72072 -0.00024 0.01792 0.03067 0.04891 1.76963 D46 -2.45163 -0.00113 0.01464 0.02471 0.03975 -2.41188 D47 3.00079 0.00127 -0.02128 -0.01583 -0.03812 2.96267 D48 -1.20015 0.00084 -0.01992 -0.02273 -0.04336 -1.24351 D49 0.91068 -0.00005 -0.02320 -0.02869 -0.05253 0.85816 D50 0.42603 0.00027 -0.02384 -0.03565 -0.05954 0.36650 D51 -1.65045 0.00074 -0.02500 -0.03070 -0.05579 -1.70623 D52 2.50534 -0.00016 -0.02518 -0.03589 -0.06120 2.44414 D53 -1.62906 -0.00023 -0.03154 -0.04252 -0.07401 -1.70306 D54 2.57765 0.00024 -0.03270 -0.03757 -0.07026 2.50739 D55 0.45025 -0.00066 -0.03288 -0.04276 -0.07567 0.37458 D56 2.51164 0.00000 -0.02764 -0.03727 -0.06492 2.44672 D57 0.43516 0.00047 -0.02880 -0.03232 -0.06117 0.37399 D58 -1.69224 -0.00043 -0.02898 -0.03751 -0.06658 -1.75882 Item Value Threshold Converged? Maximum Force 0.012286 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.315477 0.001800 NO RMS Displacement 0.071627 0.001200 NO Predicted change in Energy=-7.676408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291704 -0.584965 0.465094 2 1 0 0.579202 -1.243193 0.941105 3 1 0 0.807933 0.336757 0.174416 4 1 0 2.092374 -0.361120 1.159720 5 8 0 1.788971 -1.267903 -0.668791 6 15 0 2.840066 -0.532543 -1.638022 7 7 0 2.968957 -1.557008 -2.880710 8 8 0 2.516422 0.873168 -1.849930 9 8 0 4.222219 -0.664505 -0.868840 10 6 0 4.786400 -1.901891 -0.501277 11 1 0 4.087551 -2.491181 0.078930 12 1 0 5.083620 -2.458153 -1.379094 13 1 0 5.656224 -1.680685 0.099854 14 6 0 2.130651 -2.120636 -3.671366 15 7 0 2.486174 -3.190410 -4.430093 16 7 0 0.840127 -1.817653 -3.954900 17 6 0 3.849967 -3.619070 -4.612259 18 6 0 1.473705 -3.505530 -5.411773 19 6 0 0.031854 -0.773753 -3.361680 20 6 0 0.245737 -2.802138 -4.835514 21 1 0 3.887796 -4.701915 -4.644049 22 1 0 4.441471 -3.263819 -3.786031 23 1 0 4.269142 -3.228781 -5.537208 24 1 0 1.740777 -3.109283 -6.389562 25 1 0 1.340409 -4.576038 -5.503703 26 1 0 -0.657706 -0.412582 -4.114990 27 1 0 0.648732 0.052195 -3.046228 28 1 0 -0.537780 -1.141979 -2.515265 29 1 0 -0.384564 -3.493170 -4.281231 30 1 0 -0.360137 -2.322217 -5.593602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080514 0.000000 3 H 1.080786 1.770980 0.000000 4 H 1.083367 1.765088 1.762851 0.000000 5 O 1.413992 2.013930 2.061157 2.063434 0.000000 6 P 2.612139 3.502631 2.858352 2.900998 1.607783 7 N 3.866840 4.518371 4.194063 4.303908 2.523596 8 O 2.997569 4.002709 2.702711 3.280438 2.551168 9 O 3.220810 4.108813 3.707863 2.956913 2.514916 10 C 3.857599 4.496094 4.614792 3.520037 3.068319 11 H 3.405810 3.822215 4.331540 3.112233 2.709052 12 H 4.613946 5.210493 5.339140 4.448672 3.574344 13 H 4.514757 5.164809 5.251814 3.945325 3.964447 14 C 4.491372 4.944875 4.751674 5.141669 3.139962 15 N 5.672562 6.023119 6.038121 6.277417 4.281299 16 N 4.610834 4.936491 4.657657 5.463419 3.464252 17 C 6.444379 6.868955 6.914824 6.857049 5.032557 18 C 6.565089 6.802746 6.812630 7.311264 5.253784 19 C 4.033244 4.362788 3.786753 4.985886 3.253198 20 C 5.840064 5.992565 5.938697 6.731379 4.700748 21 H 7.056367 7.355508 7.621770 7.466577 5.656871 22 H 5.930375 6.430075 6.469303 6.197126 4.553748 23 H 7.202953 7.715358 7.570712 7.603331 5.804979 24 H 7.318480 7.653118 7.472027 8.041621 6.010010 25 H 7.180360 7.295398 7.527291 7.920365 5.875486 26 H 4.980671 5.271048 4.594411 5.948794 4.312087 27 H 3.626122 4.193052 3.237107 4.465974 2.948730 28 H 3.541161 3.633784 3.351416 4.586171 2.973062 29 H 5.813358 5.767498 5.995263 6.748993 4.767158 30 H 6.515706 6.689472 6.457907 7.447688 5.475765 6 7 8 9 10 6 P 0.000000 7 N 1.615678 0.000000 8 O 1.457969 2.678255 0.000000 9 O 1.587262 2.532756 2.497342 0.000000 10 C 2.637332 3.013926 3.830485 1.408733 0.000000 11 H 2.887976 3.299000 4.184231 2.062316 1.082725 12 H 2.967921 2.745672 4.232008 2.054154 1.080894 13 H 3.502740 4.015029 4.492458 2.006828 1.080223 14 C 2.675780 1.282798 3.525523 3.788025 4.141295 15 N 3.871067 2.302535 4.813608 4.698572 4.731482 16 N 3.319516 2.398694 3.805441 4.721447 5.244776 17 C 4.403707 2.833115 5.439578 4.783432 4.552558 18 C 4.994676 3.526867 5.739946 6.021959 6.136658 19 C 3.303821 3.077563 3.342276 4.877022 5.662183 20 C 4.701655 3.575966 5.251437 6.009691 6.341426 21 H 5.245723 3.720762 6.385086 5.537575 5.080373 22 H 3.826004 2.429219 4.956709 3.913376 3.572595 23 H 4.951324 3.397394 5.787403 5.326479 5.233431 24 H 5.515900 4.028650 6.088497 6.527853 6.738361 25 H 5.791572 4.318194 6.665351 6.714676 6.637031 26 H 4.287677 3.998230 4.105940 5.866398 6.701885 27 H 2.669627 2.828493 2.365035 4.245525 5.235983 28 H 3.542713 3.550070 3.719090 5.059277 5.742866 29 H 5.113718 4.117801 5.778568 6.392825 6.599932 30 H 5.393593 4.362131 5.700891 6.787442 7.252261 11 12 13 14 15 11 H 0.000000 12 H 1.766092 0.000000 13 H 1.765807 1.766244 0.000000 14 C 4.246349 3.753459 5.181247 0.000000 15 N 4.835764 4.073269 5.731396 1.358852 0.000000 16 N 5.222182 5.005222 6.297187 1.355596 2.195391 17 C 4.830718 3.650066 5.405914 2.467110 1.441134 18 C 6.165136 5.512801 7.155525 2.319164 1.445022 19 C 5.588920 5.682270 6.666204 2.512957 3.606304 20 C 6.245637 5.955693 7.408702 2.317884 2.309692 21 H 5.218599 4.138163 5.895742 3.270577 2.072431 22 H 3.957290 2.618166 4.368298 2.580679 2.059950 23 H 5.667277 4.306640 6.008083 3.046719 2.099084 24 H 6.908746 6.058329 7.712595 2.918563 2.098027 25 H 6.561951 5.958981 7.642589 3.164006 2.094129 26 H 6.665358 6.680742 7.696668 3.299877 4.207089 27 H 5.297249 5.361848 6.162440 2.703345 3.975646 28 H 5.472100 5.884160 6.744978 3.068365 4.123946 29 H 6.325725 6.276520 7.679200 2.929521 2.890494 30 H 7.210276 6.885858 8.308043 3.152720 3.195152 16 17 18 19 20 16 N 0.000000 17 C 3.568804 0.000000 18 C 2.317936 2.509728 0.000000 19 C 1.447392 4.923187 3.707347 0.000000 20 C 1.448445 3.702391 1.527985 2.516402 0.000000 21 H 4.252315 1.083972 2.801531 5.651834 4.112226 22 H 3.884533 1.076445 3.392506 5.081853 4.349569 23 H 4.031517 1.087917 2.811902 5.358610 4.106359 24 H 2.899493 2.804883 1.088306 4.188459 2.178198 25 H 3.202774 2.829901 1.082685 4.556090 2.188950 26 H 2.059941 5.554094 3.973774 1.083242 2.654306 27 H 2.087738 5.116498 4.351297 1.078072 3.392811 28 H 2.104212 5.457627 4.245256 1.084661 2.958645 29 H 2.100885 4.249316 2.175188 2.900726 1.087214 30 H 2.092979 4.513295 2.190038 2.744609 1.082637 21 22 23 24 25 21 H 0.000000 22 H 1.763767 0.000000 23 H 1.764449 1.759985 0.000000 24 H 3.192645 3.754465 2.670846 0.000000 25 H 2.691473 3.780066 3.223926 1.759661 0.000000 26 H 6.272151 5.851442 5.850429 4.265981 4.822380 27 H 5.970438 5.091967 5.484265 4.729206 5.285654 28 H 6.065525 5.559675 6.049246 4.906351 4.924542 29 H 4.454859 4.856793 4.827459 3.018195 2.375410 30 H 4.960801 5.216260 4.717548 2.380517 2.824826 26 27 28 29 30 26 H 0.000000 27 H 1.750729 0.000000 28 H 1.762248 1.765158 0.000000 29 H 3.097138 3.893911 2.944522 0.000000 30 H 2.433423 3.625571 3.301617 1.758989 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.770950 1.516676 1.191970 2 1 0 2.666819 1.913241 2.191671 3 1 0 2.826087 2.324938 0.476588 4 1 0 3.678759 0.928423 1.132593 5 8 0 1.635123 0.710342 0.948870 6 15 0 1.454079 0.009908 -0.486950 7 7 0 -0.034190 -0.613427 -0.403743 8 8 0 1.846080 0.881801 -1.587773 9 8 0 2.417249 -1.249880 -0.418832 10 6 0 2.300809 -2.259155 0.557043 11 1 0 2.320226 -1.839603 1.554986 12 1 0 1.384510 -2.815580 0.418772 13 1 0 3.147834 -2.916774 0.426784 14 6 0 -1.192186 -0.139994 -0.120059 15 7 0 -2.233119 -0.958164 0.185779 16 7 0 -1.642257 1.138324 -0.088748 17 6 0 -2.212918 -2.383947 -0.023027 18 6 0 -3.482845 -0.234066 0.230021 19 6 0 -0.876609 2.345310 -0.316586 20 6 0 -3.006112 1.208361 0.393940 21 1 0 -2.736661 -2.876016 0.788488 22 1 0 -1.190386 -2.719594 -0.045441 23 1 0 -2.691793 -2.655080 -0.961499 24 1 0 -4.045017 -0.368239 -0.692133 25 1 0 -4.098244 -0.569716 1.055145 26 1 0 -1.529086 3.075753 -0.779338 27 1 0 -0.055476 2.153898 -0.988404 28 1 0 -0.494612 2.757137 0.611297 29 1 0 -3.037340 1.521468 1.434624 30 1 0 -3.584001 1.912774 -0.190825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9854300 0.4646945 0.3652597 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1181.0049051702 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.38D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 -0.004515 -0.000318 0.000487 Ang= -0.52 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12537070 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -0.000074262 0.000510979 0.000952694 2 1 0.000019351 -0.000127088 -0.000024691 3 1 0.000048590 -0.000104409 -0.000184067 4 1 0.000015639 -0.000116289 -0.000095898 5 8 0.000744438 0.001301256 -0.000398944 6 15 -0.001313839 -0.002667589 -0.000878483 7 7 0.000590132 -0.001099597 0.002297804 8 8 -0.000189673 -0.001148334 -0.001133635 9 8 -0.000679499 -0.000115255 -0.000122091 10 6 0.000424788 0.000177334 -0.000457919 11 1 -0.000132748 0.000028984 -0.000023413 12 1 -0.000009892 0.000059468 0.000069891 13 1 -0.000043645 0.000013306 0.000061085 14 6 -0.001380631 0.006166684 0.000936874 15 7 -0.000302909 -0.002195595 -0.000549660 16 7 0.002228794 0.000967642 -0.001227490 17 6 -0.000557346 0.000344367 -0.000239873 18 6 0.001108482 0.000647740 -0.000543673 19 6 0.000607454 -0.000971455 0.000349908 20 6 -0.000091537 -0.000976092 0.001741962 21 1 0.000205690 -0.000223639 -0.000208882 22 1 0.000064007 -0.000265578 0.000097459 23 1 -0.000286329 0.000068094 -0.000000060 24 1 0.000249112 -0.000016345 -0.000111100 25 1 -0.000224524 -0.000120869 -0.000222134 26 1 -0.000232275 0.000005141 -0.000164836 27 1 -0.000379924 -0.000490345 -0.000328423 28 1 -0.000169505 -0.000023925 0.000328168 29 1 -0.000389509 0.000507496 0.000279635 30 1 0.000151572 -0.000136086 -0.000200209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166684 RMS 0.000981936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011536 RMS 0.000660256 Search for a local minimum. Step number 28 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -8.20D-04 DEPred=-7.68D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 3.0813D+00 1.1060D+00 Trust test= 1.07D+00 RLast= 3.69D-01 DXMaxT set to 1.83D+00 ITU= 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00325 0.00617 0.01003 0.01182 Eigenvalues --- 0.01693 0.01786 0.01812 0.01893 0.02409 Eigenvalues --- 0.02792 0.03369 0.04322 0.04587 0.04912 Eigenvalues --- 0.05649 0.06004 0.07324 0.07761 0.07940 Eigenvalues --- 0.08055 0.08427 0.08528 0.08750 0.10332 Eigenvalues --- 0.10350 0.10675 0.10720 0.10773 0.14952 Eigenvalues --- 0.15441 0.15817 0.15962 0.15991 0.16004 Eigenvalues --- 0.16010 0.16037 0.16060 0.16087 0.16193 Eigenvalues --- 0.16290 0.16654 0.17241 0.17950 0.20251 Eigenvalues --- 0.22060 0.22894 0.23461 0.24645 0.25021 Eigenvalues --- 0.25454 0.25867 0.27809 0.28149 0.31298 Eigenvalues --- 0.31900 0.33462 0.33645 0.33735 0.33813 Eigenvalues --- 0.33930 0.33974 0.34003 0.34089 0.34146 Eigenvalues --- 0.34763 0.35061 0.35173 0.35378 0.35649 Eigenvalues --- 0.36573 0.39016 0.40999 0.43427 0.43790 Eigenvalues --- 0.44143 0.46958 0.47512 0.48850 0.55007 Eigenvalues --- 0.67032 0.77855 0.88725 1.17429 RFO step: Lambda=-5.60107298D-04 EMin= 2.90902080D-03 Quartic linear search produced a step of -0.09535. Iteration 1 RMS(Cart)= 0.04723429 RMS(Int)= 0.00114791 Iteration 2 RMS(Cart)= 0.00230734 RMS(Int)= 0.00012551 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00012550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04188 0.00005 -0.00005 0.00006 0.00001 2.04188 R2 2.04239 -0.00006 0.00009 -0.00016 -0.00007 2.04232 R3 2.04727 -0.00007 0.00011 0.00005 0.00017 2.04743 R4 2.67206 0.00060 -0.00066 0.00085 0.00019 2.67225 R5 3.03827 -0.00101 0.00202 -0.00283 -0.00081 3.03746 R6 3.05319 -0.00301 0.00025 -0.00445 -0.00420 3.04899 R7 2.75516 -0.00090 0.00019 0.00131 0.00150 2.75666 R8 2.99949 -0.00063 0.00068 -0.00258 -0.00190 2.99759 R9 2.42414 -0.00180 0.00036 -0.00284 -0.00248 2.42166 R10 2.66212 -0.00024 0.00039 -0.00032 0.00007 2.66218 R11 2.04605 0.00006 -0.00004 -0.00018 -0.00021 2.04584 R12 2.04259 -0.00009 -0.00007 -0.00005 -0.00012 2.04247 R13 2.04133 0.00000 -0.00001 -0.00003 -0.00004 2.04128 R14 2.56786 0.00230 -0.00138 0.00202 0.00063 2.56849 R15 2.56171 -0.00181 -0.00016 0.00198 0.00196 2.56366 R16 2.72335 -0.00048 0.00053 -0.00179 -0.00126 2.72209 R17 2.73070 -0.00077 0.00048 -0.00120 -0.00086 2.72984 R18 2.73517 -0.00089 -0.00071 0.00202 0.00131 2.73648 R19 2.73716 -0.00034 -0.00023 0.00066 0.00055 2.73772 R20 2.04841 0.00024 -0.00062 0.00061 -0.00001 2.04840 R21 2.03419 0.00002 -0.00025 0.00019 -0.00006 2.03413 R22 2.05586 -0.00009 -0.00009 0.00026 0.00017 2.05604 R23 2.88747 0.00014 -0.00122 -0.00114 -0.00246 2.88501 R24 2.05660 0.00015 0.00007 0.00039 0.00045 2.05705 R25 2.04598 0.00017 -0.00049 0.00040 -0.00009 2.04588 R26 2.04703 0.00026 -0.00007 -0.00008 -0.00015 2.04688 R27 2.03726 -0.00069 -0.00115 0.00089 -0.00026 2.03700 R28 2.04971 0.00035 0.00030 0.00032 0.00062 2.05033 R29 2.05454 0.00005 0.00034 0.00035 0.00069 2.05522 R30 2.04589 -0.00000 -0.00013 -0.00040 -0.00052 2.04537 A1 1.92074 0.00016 -0.00061 0.00079 0.00018 1.92093 A2 1.90789 0.00007 -0.00040 0.00010 -0.00030 1.90759 A3 1.86601 -0.00010 0.00049 -0.00057 -0.00008 1.86593 A4 1.90397 0.00020 -0.00079 0.00073 -0.00006 1.90391 A5 1.93226 -0.00024 0.00071 -0.00078 -0.00008 1.93218 A6 1.93269 -0.00010 0.00060 -0.00027 0.00033 1.93302 A7 2.08567 -0.00001 -0.00014 0.00079 0.00065 2.08631 A8 1.79857 0.00260 -0.00010 0.00234 0.00224 1.80081 A9 1.96436 -0.00031 -0.00028 -0.00198 -0.00225 1.96211 A10 1.81225 -0.00045 -0.00155 0.00228 0.00074 1.81299 A11 2.11445 -0.00204 0.00144 -0.00333 -0.00189 2.11256 A12 1.82404 -0.00021 0.00113 -0.00183 -0.00069 1.82335 A13 1.92185 0.00062 -0.00101 0.00325 0.00225 1.92410 A14 2.34693 -0.00286 0.00240 0.00454 0.00694 2.35387 A15 2.15101 0.00033 -0.00175 0.00257 0.00081 2.15182 A16 1.93841 -0.00019 -0.00008 0.00034 0.00026 1.93867 A17 1.92865 0.00003 0.00035 -0.00076 -0.00040 1.92825 A18 1.86274 0.00002 -0.00001 -0.00040 -0.00041 1.86232 A19 1.90984 0.00004 -0.00001 0.00006 0.00005 1.90989 A20 1.91026 0.00004 -0.00009 0.00033 0.00023 1.91049 A21 1.91336 0.00005 -0.00017 0.00044 0.00027 1.91362 A22 2.11656 0.00029 -0.00058 0.00089 0.00023 2.11679 A23 2.28212 0.00042 0.00062 0.00031 0.00085 2.28298 A24 1.88415 -0.00071 -0.00004 -0.00101 -0.00091 1.88323 A25 2.15597 0.00050 0.00003 0.00023 0.00032 2.15628 A26 1.94732 0.00023 -0.00013 -0.00277 -0.00302 1.94430 A27 2.10868 -0.00081 0.00030 -0.00049 -0.00014 2.10854 A28 2.22320 0.00036 0.00152 -0.00356 -0.00291 2.22029 A29 1.94541 0.00059 -0.00117 -0.00452 -0.00621 1.93920 A30 2.10624 -0.00100 -0.00199 -0.00034 -0.00327 2.10297 A31 1.91120 0.00033 -0.00009 -0.00183 -0.00192 1.90928 A32 1.90162 0.00025 0.00026 0.00053 0.00078 1.90240 A33 1.94484 -0.00052 -0.00047 0.00250 0.00203 1.94687 A34 1.91029 -0.00019 0.00093 -0.00158 -0.00064 1.90965 A35 1.89652 -0.00005 0.00038 -0.00038 0.00000 1.89652 A36 1.89912 0.00017 -0.00099 0.00071 -0.00028 1.89884 A37 1.77878 -0.00058 -0.00153 -0.00391 -0.00569 1.77309 A38 1.93802 0.00021 -0.00030 -0.00112 -0.00130 1.93672 A39 1.93860 0.00019 0.00085 0.00215 0.00305 1.94165 A40 1.94814 0.00043 -0.00042 0.00002 -0.00035 1.94779 A41 1.96952 -0.00009 0.00090 0.00160 0.00259 1.97211 A42 1.89012 -0.00015 0.00039 0.00103 0.00138 1.89150 A43 1.88697 -0.00005 0.00001 0.00034 0.00035 1.88732 A44 1.93151 -0.00007 0.00077 0.00143 0.00220 1.93371 A45 1.94793 0.00015 -0.00078 -0.00137 -0.00215 1.94578 A46 1.88840 0.00001 0.00053 -0.00171 -0.00118 1.88722 A47 1.89816 -0.00005 0.00002 -0.00125 -0.00123 1.89694 A48 1.90950 -0.00001 -0.00051 0.00245 0.00194 1.91143 A49 1.78481 0.00029 -0.00002 -0.00280 -0.00281 1.78200 A50 1.93902 -0.00022 0.00017 -0.00249 -0.00229 1.93672 A51 1.93272 -0.00014 0.00074 0.00125 0.00194 1.93466 A52 1.94506 0.00049 0.00037 0.00004 0.00036 1.94542 A53 1.97113 -0.00039 -0.00146 0.00222 0.00080 1.97193 A54 1.89052 -0.00003 0.00021 0.00150 0.00172 1.89224 D1 3.10114 0.00002 -0.00035 -0.00016 -0.00052 3.10063 D2 1.00896 0.00002 -0.00033 -0.00032 -0.00065 1.00831 D3 -1.10515 -0.00001 -0.00021 -0.00054 -0.00075 -1.10590 D4 -3.00423 0.00025 0.00313 0.00751 0.01064 -2.99359 D5 -0.69763 -0.00057 0.00471 0.00367 0.00838 -0.68925 D6 1.38037 -0.00026 0.00244 0.00794 0.01038 1.39075 D7 0.93143 0.00081 0.00215 0.07932 0.08147 1.01290 D8 -1.28294 0.00033 0.00154 0.08237 0.08391 -1.19904 D9 2.82114 0.00116 0.00081 0.08201 0.08282 2.90396 D10 1.01525 0.00127 0.00088 0.00581 0.00670 1.02195 D11 -0.86438 -0.00133 0.00115 0.00309 0.00424 -0.86014 D12 3.12213 0.00097 -0.00079 0.00642 0.00561 3.12774 D13 -2.85975 -0.00058 -0.00379 -0.04524 -0.04904 -2.90879 D14 0.31406 -0.00096 -0.00371 -0.05426 -0.05796 0.25610 D15 -0.94977 0.00010 0.00105 0.01854 0.01959 -0.93018 D16 1.17317 0.00005 0.00123 0.01832 0.01955 1.19273 D17 -3.03074 0.00014 0.00121 0.01819 0.01941 -3.01133 D18 -0.21224 -0.00048 0.00264 -0.00674 -0.00407 -0.21631 D19 -2.95843 -0.00007 0.00202 0.00145 0.00348 -2.95495 D20 2.90370 -0.00016 0.00259 0.00046 0.00305 2.90674 D21 0.15751 0.00025 0.00197 0.00865 0.01060 0.16811 D22 -0.05807 -0.00007 -0.00812 -0.04711 -0.05511 -0.11318 D23 -3.06058 0.00048 0.00201 0.02286 0.02479 -3.03578 D24 3.11247 -0.00042 -0.00804 -0.05523 -0.06313 3.04934 D25 0.10997 0.00013 0.00209 0.01473 0.01677 0.12674 D26 2.49579 0.00032 0.00221 0.05715 0.05937 2.55516 D27 0.40695 0.00020 0.00097 0.05984 0.06082 0.46777 D28 -1.68870 0.00015 0.00232 0.05706 0.05939 -1.62931 D29 -1.07605 0.00013 0.00278 0.04778 0.05055 -1.02550 D30 3.11829 0.00001 0.00154 0.05047 0.05200 -3.11289 D31 1.02265 -0.00004 0.00289 0.04769 0.05057 1.07321 D32 -0.33552 -0.00031 -0.00489 -0.02649 -0.03135 -0.36687 D33 1.74123 -0.00004 -0.00634 -0.02915 -0.03549 1.70575 D34 -2.43750 0.00004 -0.00547 -0.02715 -0.03255 -2.47005 D35 -3.09391 -0.00024 -0.00543 -0.01876 -0.02418 -3.11809 D36 -1.01716 0.00003 -0.00687 -0.02142 -0.02832 -1.04548 D37 1.08729 0.00011 -0.00600 -0.01942 -0.02539 1.06191 D38 2.57500 0.00031 0.00275 0.05623 0.05896 2.63397 D39 0.50971 0.00037 0.00166 0.05728 0.05892 0.56863 D40 -1.62131 0.00032 0.00232 0.05409 0.05638 -1.56492 D41 -0.71718 -0.00016 -0.00805 -0.01984 -0.02787 -0.74505 D42 -2.78247 -0.00011 -0.00914 -0.01879 -0.02791 -2.81038 D43 1.36970 -0.00016 -0.00849 -0.02198 -0.03045 1.33925 D44 -0.30737 -0.00043 -0.00516 -0.03023 -0.03535 -0.34271 D45 1.76963 0.00021 -0.00466 -0.03290 -0.03755 1.73208 D46 -2.41188 -0.00007 -0.00379 -0.03183 -0.03561 -2.44749 D47 2.96267 -0.00003 0.00363 0.03465 0.03836 3.00103 D48 -1.24351 0.00061 0.00413 0.03197 0.03616 -1.20736 D49 0.85816 0.00033 0.00501 0.03305 0.03810 0.89625 D50 0.36650 0.00037 0.00568 0.03275 0.03849 0.40499 D51 -1.70623 0.00023 0.00532 0.03724 0.04260 -1.66364 D52 2.44414 0.00019 0.00584 0.03361 0.03949 2.48363 D53 -1.70306 0.00026 0.00706 0.03626 0.04337 -1.65969 D54 2.50739 0.00012 0.00670 0.04074 0.04747 2.55487 D55 0.37458 0.00008 0.00721 0.03712 0.04437 0.41895 D56 2.44672 0.00020 0.00619 0.03372 0.03992 2.48663 D57 0.37399 0.00007 0.00583 0.03821 0.04402 0.41800 D58 -1.75882 0.00003 0.00635 0.03458 0.04091 -1.71791 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.213348 0.001800 NO RMS Displacement 0.047086 0.001200 NO Predicted change in Energy=-3.144393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299871 -0.552456 0.477591 2 1 0 0.597733 -1.202925 0.979002 3 1 0 0.804403 0.354525 0.161498 4 1 0 2.102543 -0.298449 1.159553 5 8 0 1.796843 -1.265497 -0.637871 6 15 0 2.832612 -0.550760 -1.637833 7 7 0 2.953038 -1.602066 -2.855821 8 8 0 2.495804 0.847497 -1.881602 9 8 0 4.224134 -0.656709 -0.883741 10 6 0 4.803567 -1.881650 -0.498512 11 1 0 4.110343 -2.473702 0.085410 12 1 0 5.112600 -2.443928 -1.368303 13 1 0 5.667267 -1.640724 0.103825 14 6 0 2.124254 -2.135865 -3.674589 15 7 0 2.475891 -3.202953 -4.439480 16 7 0 0.844179 -1.807063 -3.980776 17 6 0 3.834068 -3.656149 -4.597336 18 6 0 1.482386 -3.475932 -5.452007 19 6 0 0.020612 -0.803089 -3.339901 20 6 0 0.251463 -2.787582 -4.867406 21 1 0 3.843603 -4.734948 -4.702643 22 1 0 4.400305 -3.376718 -3.725578 23 1 0 4.302530 -3.216470 -5.475394 24 1 0 1.769639 -3.039847 -6.407123 25 1 0 1.345596 -4.540932 -5.590437 26 1 0 -0.682706 -0.426175 -4.072375 27 1 0 0.622015 0.022875 -2.996330 28 1 0 -0.535271 -1.218361 -2.505787 29 1 0 -0.370452 -3.487245 -4.313765 30 1 0 -0.360871 -2.306698 -5.619272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080519 0.000000 3 H 1.080748 1.771066 0.000000 4 H 1.083455 1.764973 1.762855 0.000000 5 O 1.414095 2.013966 2.061164 2.063823 0.000000 6 P 2.612340 3.502547 2.858455 2.902074 1.607355 7 N 3.866043 4.518036 4.189164 4.306506 2.523761 8 O 2.992644 3.998745 2.697798 3.273602 2.549540 9 O 3.227291 4.113265 3.716137 2.967246 2.514520 10 C 3.872392 4.509186 4.629190 3.542772 3.072369 11 H 3.426916 3.840809 4.351310 3.149090 2.708353 12 H 4.639170 5.237744 5.360242 4.478122 3.593950 13 H 4.516435 5.163117 5.256595 3.952660 3.958673 14 C 4.519667 4.985634 4.760211 5.171605 3.175908 15 N 5.708393 6.073511 6.051324 6.318600 4.320541 16 N 4.653895 5.002511 4.672524 5.502943 3.517937 17 C 6.466062 6.898385 6.921768 6.885789 5.053995 18 C 6.613634 6.878012 6.829604 7.361638 5.306676 19 C 4.033927 4.375598 3.770171 4.983391 3.266464 20 C 5.887609 6.067250 5.955540 6.778386 4.753305 21 H 7.127317 7.435856 7.668072 7.555075 5.722647 22 H 5.937657 6.427908 6.477811 6.214495 4.557323 23 H 7.179900 7.709677 7.534152 7.574781 5.786742 24 H 7.335331 7.700811 7.456556 8.054854 6.036002 25 H 7.261612 7.406695 7.572526 8.008371 5.954831 26 H 4.964751 5.268707 4.554851 5.928490 4.318384 27 H 3.585892 4.160101 3.180430 4.423412 2.932993 28 H 3.565350 3.664381 3.373886 4.608581 2.988326 29 H 5.861746 5.845416 6.013939 6.800099 4.810980 30 H 6.557985 6.758288 6.469720 7.486918 5.527584 6 7 8 9 10 6 P 0.000000 7 N 1.613457 0.000000 8 O 1.458762 2.675543 0.000000 9 O 1.586257 2.529523 2.499097 0.000000 10 C 2.637040 3.009905 3.832356 1.408767 0.000000 11 H 2.880950 3.278711 4.184046 2.062443 1.082613 12 H 2.975748 2.754115 4.236104 2.053857 1.080831 13 H 3.500952 4.015973 4.493479 2.006542 1.080201 14 C 2.676322 1.281485 3.500472 3.792918 4.163028 15 N 3.874352 2.301843 4.790541 4.709882 4.763942 16 N 3.319871 2.398923 3.765778 4.726418 5.273374 17 C 4.405112 2.833433 5.426692 4.789528 4.570463 18 C 4.992761 3.523403 5.697968 6.027790 6.173256 19 C 3.296673 3.077633 3.313253 4.870703 5.666872 20 C 4.700621 3.570774 5.212091 6.016005 6.374135 21 H 5.284183 3.744169 6.398322 5.600076 5.170837 22 H 3.847385 2.449580 4.987119 3.937705 3.579357 23 H 4.898320 3.359998 5.717991 5.257546 5.177077 24 H 5.483757 4.009911 6.009917 6.497048 6.742241 25 H 5.809972 4.324226 6.641808 6.747308 6.705002 26 H 4.277847 4.010157 4.065052 5.856416 6.707465 27 H 2.657312 2.844968 2.331030 4.230853 5.229883 28 H 3.541422 3.526763 3.720859 5.059488 5.742151 29 H 5.103252 4.089632 5.737668 6.394311 6.626052 30 H 5.397546 4.372089 5.663896 6.794850 7.285209 11 12 13 14 15 11 H 0.000000 12 H 1.765981 0.000000 13 H 1.765844 1.766339 0.000000 14 C 4.265709 3.787356 5.203318 0.000000 15 N 4.865992 4.118311 5.767761 1.359185 0.000000 16 N 5.257956 5.044802 6.322485 1.356633 2.195768 17 C 4.837625 3.678420 5.433551 2.467021 1.440469 18 C 6.210766 5.560586 7.193642 2.316676 1.444569 19 C 5.590135 5.701570 6.666754 2.512692 3.605110 20 C 6.286483 5.999373 7.440387 2.314064 2.302983 21 H 5.301871 4.239923 6.000176 3.281507 2.070483 22 H 3.927231 2.633288 4.391264 2.592821 2.059908 23 H 5.613482 4.256903 5.955935 3.025805 2.099979 24 H 6.924767 6.076200 7.716314 2.899944 2.096905 25 H 6.643231 6.034415 7.714446 3.171929 2.095819 26 H 6.667298 6.705886 7.696619 3.310634 4.221610 27 H 5.281898 5.375959 6.150861 2.716048 3.990677 28 H 5.465521 5.890190 6.742399 3.046471 4.092050 29 H 6.360624 6.310952 7.705764 2.908321 2.863266 30 H 7.250038 6.931699 8.338814 3.160194 3.200375 16 17 18 19 20 16 N 0.000000 17 C 3.569132 0.000000 18 C 2.314509 2.508655 0.000000 19 C 1.448085 4.925804 3.707003 0.000000 20 C 1.448738 3.696270 1.526681 2.514911 0.000000 21 H 4.253251 1.083969 2.778851 5.650827 4.089358 22 H 3.895506 1.076414 3.391850 5.094509 4.343241 23 H 4.022499 1.088008 2.832151 5.359064 4.118828 24 H 2.874611 2.813721 1.088546 4.179717 2.176976 25 H 3.211926 2.821629 1.082636 4.559821 2.189552 26 H 2.060733 5.577595 3.986480 1.083161 2.661013 27 H 2.089776 5.139623 4.360302 1.077935 3.396601 28 H 2.103580 5.422962 4.224663 1.084990 2.942558 29 H 2.099815 4.217456 2.174564 2.882020 1.087577 30 H 2.094385 4.523592 2.189220 2.757155 1.082361 21 22 23 24 25 21 H 0.000000 22 H 1.763339 0.000000 23 H 1.764521 1.759857 0.000000 24 H 3.174893 3.771547 2.704599 0.000000 25 H 2.658169 3.763555 3.242052 1.760694 0.000000 26 H 6.280942 5.887526 5.882753 4.277421 4.832158 27 H 5.993914 5.134637 5.494115 4.725549 5.299179 28 H 6.030514 5.523251 6.017917 4.883733 4.908381 29 H 4.412057 4.808149 4.822807 3.026929 2.384317 30 H 4.941073 5.234483 4.753493 2.386900 2.811523 26 27 28 29 30 26 H 0.000000 27 H 1.749805 0.000000 28 H 1.761673 1.766525 0.000000 29 H 3.086409 3.878346 2.905819 0.000000 30 H 2.456183 3.643186 3.302830 1.760151 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.808074 1.520461 1.161758 2 1 0 2.735125 1.910305 2.166855 3 1 0 2.829659 2.333093 0.449593 4 1 0 3.719473 0.942275 1.067261 5 8 0 1.672628 0.703598 0.953999 6 15 0 1.447064 0.009639 -0.478178 7 7 0 -0.035138 -0.615695 -0.354576 8 8 0 1.801847 0.890668 -1.585383 9 8 0 2.412085 -1.248929 -0.447305 10 6 0 2.323369 -2.267764 0.521575 11 1 0 2.349521 -1.856407 1.522650 12 1 0 1.413645 -2.836391 0.390195 13 1 0 3.178321 -2.911388 0.374474 14 6 0 -1.199225 -0.140233 -0.107510 15 7 0 -2.244382 -0.954493 0.195821 16 7 0 -1.653012 1.138254 -0.107637 17 6 0 -2.217770 -2.383677 0.017841 18 6 0 -3.494892 -0.231325 0.190153 19 6 0 -0.870458 2.345307 -0.273721 20 6 0 -3.018027 1.207426 0.372772 21 1 0 -2.806713 -2.854411 0.796651 22 1 0 -1.199339 -2.726042 0.083044 23 1 0 -2.623830 -2.673579 -0.949026 24 1 0 -4.016936 -0.363428 -0.755865 25 1 0 -4.145216 -0.565856 0.988443 26 1 0 -1.503114 3.097253 -0.729308 27 1 0 -0.032120 2.170790 -0.928455 28 1 0 -0.513861 2.721981 0.679253 29 1 0 -3.048060 1.507025 1.417838 30 1 0 -3.593697 1.919874 -0.203879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9896250 0.4629958 0.3632483 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1180.5954028363 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.36D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000709 -0.001970 0.000154 Ang= -0.24 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12584931 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.000092176 0.000474347 0.000981552 2 1 0.000020033 -0.000133284 -0.000061749 3 1 0.000043928 -0.000109047 -0.000162912 4 1 0.000002085 -0.000130214 -0.000161683 5 8 0.000705893 0.001038732 -0.000462392 6 15 -0.001906697 -0.000585692 -0.000170804 7 7 0.001731890 -0.001753304 0.001205987 8 8 0.000345061 -0.001641294 -0.000673164 9 8 -0.000460503 -0.000010336 0.000156870 10 6 0.000432788 0.000138424 -0.000377029 11 1 -0.000154113 0.000020355 0.000030258 12 1 -0.000006357 0.000089706 -0.000011674 13 1 -0.000011990 -0.000047318 0.000064216 14 6 -0.002200407 0.005139842 0.001540820 15 7 -0.000382281 -0.002810858 -0.000289140 16 7 0.002236161 0.001236985 -0.001472491 17 6 0.000092135 0.000897617 -0.000516511 18 6 0.000678194 0.001043879 -0.000311295 19 6 0.000170196 -0.001219369 0.000194934 20 6 -0.000334640 -0.000611090 0.001157959 21 1 -0.000003897 -0.000052212 -0.000061480 22 1 0.000171065 -0.000251365 0.000168531 23 1 -0.000130433 -0.000009432 0.000015279 24 1 -0.000111667 -0.000113318 -0.000213587 25 1 -0.000141282 -0.000083682 0.000068038 26 1 -0.000083867 -0.000185652 -0.000334997 27 1 -0.000303748 -0.000693489 -0.000648570 28 1 -0.000197830 0.000096022 0.000466514 29 1 -0.000351072 0.000231472 0.000020815 30 1 0.000059179 0.000033576 -0.000142293 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139842 RMS 0.000924687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131237 RMS 0.000548772 Search for a local minimum. Step number 29 out of a maximum of 152 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 DE= -4.79D-04 DEPred=-3.14D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 3.0813D+00 9.3441D-01 Trust test= 1.52D+00 RLast= 3.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00123 0.00312 0.00609 0.01008 0.01045 Eigenvalues --- 0.01662 0.01784 0.01810 0.01896 0.02158 Eigenvalues --- 0.02773 0.03437 0.04253 0.04581 0.04944 Eigenvalues --- 0.05641 0.06017 0.07323 0.07738 0.07960 Eigenvalues --- 0.08040 0.08413 0.08483 0.08765 0.10331 Eigenvalues --- 0.10350 0.10673 0.10724 0.10777 0.14984 Eigenvalues --- 0.15455 0.15776 0.15960 0.15989 0.16005 Eigenvalues --- 0.16008 0.16047 0.16068 0.16109 0.16215 Eigenvalues --- 0.16304 0.16581 0.17270 0.17709 0.20656 Eigenvalues --- 0.21967 0.22994 0.23766 0.24615 0.24915 Eigenvalues --- 0.25350 0.25715 0.26527 0.28161 0.31313 Eigenvalues --- 0.32008 0.33413 0.33641 0.33729 0.33804 Eigenvalues --- 0.33932 0.33970 0.34002 0.34114 0.34146 Eigenvalues --- 0.34785 0.35066 0.35169 0.35406 0.35652 Eigenvalues --- 0.36516 0.40255 0.41372 0.43339 0.43784 Eigenvalues --- 0.44242 0.46960 0.47563 0.48357 0.53348 Eigenvalues --- 0.69715 0.77601 0.85527 1.14771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 RFO step: Lambda=-9.81109619D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.12993726 RMS(Int)= 0.01098691 Iteration 2 RMS(Cart)= 0.04200744 RMS(Int)= 0.00121312 Iteration 3 RMS(Cart)= 0.00068143 RMS(Int)= 0.00117815 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00117815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04188 0.00004 0.00002 0.00005 0.00006 2.04195 R2 2.04232 -0.00006 -0.00014 -0.00022 -0.00036 2.04196 R3 2.04743 -0.00013 0.00033 -0.00065 -0.00032 2.04712 R4 2.67225 0.00047 0.00039 0.00085 0.00124 2.67349 R5 3.03746 -0.00098 -0.00162 -0.00509 -0.00671 3.03075 R6 3.04899 -0.00116 -0.00840 0.00657 -0.00183 3.04716 R7 2.75666 -0.00154 0.00300 -0.00257 0.00043 2.75709 R8 2.99759 -0.00025 -0.00380 -0.00015 -0.00394 2.99365 R9 2.42166 -0.00034 -0.00496 0.00157 -0.00339 2.41827 R10 2.66218 -0.00015 0.00013 0.00001 0.00015 2.66233 R11 2.04584 0.00010 -0.00042 0.00049 0.00007 2.04591 R12 2.04247 -0.00004 -0.00024 -0.00023 -0.00047 2.04201 R13 2.04128 0.00002 -0.00008 0.00014 0.00006 2.04134 R14 2.56849 0.00204 0.00126 0.00409 0.00515 2.57364 R15 2.56366 -0.00084 0.00392 0.00183 0.00713 2.57080 R16 2.72209 -0.00002 -0.00251 0.00136 -0.00115 2.72094 R17 2.72984 -0.00040 -0.00171 0.00049 -0.00263 2.72720 R18 2.73648 -0.00129 0.00262 -0.00015 0.00247 2.73895 R19 2.73772 -0.00022 0.00111 0.00262 0.00485 2.74257 R20 2.04840 0.00006 -0.00001 -0.00010 -0.00011 2.04829 R21 2.03413 0.00016 -0.00012 0.00128 0.00116 2.03529 R22 2.05604 -0.00007 0.00034 -0.00003 0.00032 2.05635 R23 2.88501 -0.00025 -0.00493 -0.00227 -0.00799 2.87702 R24 2.05705 0.00011 0.00091 0.00012 0.00103 2.05808 R25 2.04588 0.00009 -0.00019 0.00049 0.00031 2.04619 R26 2.04688 0.00022 -0.00031 -0.00097 -0.00128 2.04560 R27 2.03700 -0.00091 -0.00052 0.00055 0.00003 2.03704 R28 2.05033 0.00042 0.00124 0.00029 0.00154 2.05187 R29 2.05522 0.00006 0.00137 -0.00045 0.00093 2.05615 R30 2.04537 0.00008 -0.00105 0.00039 -0.00065 2.04471 A1 1.92093 0.00016 0.00037 0.00134 0.00170 1.92263 A2 1.90759 0.00012 -0.00061 0.00163 0.00102 1.90861 A3 1.86593 -0.00014 -0.00016 -0.00195 -0.00210 1.86383 A4 1.90391 0.00021 -0.00012 0.00219 0.00207 1.90598 A5 1.93218 -0.00020 -0.00015 -0.00117 -0.00132 1.93086 A6 1.93302 -0.00016 0.00067 -0.00207 -0.00141 1.93162 A7 2.08631 -0.00004 0.00130 -0.00131 -0.00002 2.08630 A8 1.80081 0.00209 0.00448 0.00053 0.00501 1.80582 A9 1.96211 0.00004 -0.00450 0.00500 0.00051 1.96261 A10 1.81299 -0.00063 0.00148 -0.00190 -0.00041 1.81258 A11 2.11256 -0.00140 -0.00379 -0.00329 -0.00708 2.10548 A12 1.82335 -0.00025 -0.00138 -0.00275 -0.00413 1.81921 A13 1.92410 0.00025 0.00450 0.00200 0.00649 1.93060 A14 2.35387 -0.00144 0.01387 -0.00147 0.01240 2.36627 A15 2.15182 0.00020 0.00163 0.00248 0.00411 2.15593 A16 1.93867 -0.00019 0.00053 0.00006 0.00059 1.93926 A17 1.92825 -0.00009 -0.00080 -0.00292 -0.00373 1.92452 A18 1.86232 0.00013 -0.00083 0.00140 0.00057 1.86289 A19 1.90989 0.00009 0.00010 0.00106 0.00116 1.91105 A20 1.91049 0.00002 0.00047 -0.00023 0.00024 1.91073 A21 1.91362 0.00004 0.00053 0.00065 0.00118 1.91480 A22 2.11679 -0.00110 0.00046 -0.00908 -0.00941 2.10738 A23 2.28298 0.00213 0.00170 0.01087 0.01177 2.29475 A24 1.88323 -0.00103 -0.00183 -0.00197 -0.00227 1.88097 A25 2.15628 -0.00009 0.00064 -0.00798 -0.00716 2.14912 A26 1.94430 0.00023 -0.00604 -0.00214 -0.00934 1.93496 A27 2.10854 -0.00025 -0.00028 -0.00041 -0.00062 2.10792 A28 2.22029 0.00097 -0.00583 -0.00285 -0.01743 2.20286 A29 1.93920 0.00079 -0.01242 0.00224 -0.01505 1.92416 A30 2.10297 -0.00183 -0.00654 -0.00551 -0.02062 2.08235 A31 1.90928 -0.00007 -0.00385 -0.00759 -0.01143 1.89785 A32 1.90240 0.00032 0.00157 0.00309 0.00462 1.90703 A33 1.94687 -0.00017 0.00405 0.00438 0.00842 1.95529 A34 1.90965 -0.00015 -0.00128 -0.00266 -0.00395 1.90570 A35 1.89652 0.00001 0.00000 0.00098 0.00100 1.89753 A36 1.89884 0.00006 -0.00056 0.00172 0.00110 1.89994 A37 1.77309 -0.00018 -0.01139 0.00381 -0.00974 1.76335 A38 1.93672 0.00026 -0.00260 0.00679 0.00506 1.94178 A39 1.94165 -0.00000 0.00610 -0.00342 0.00310 1.94475 A40 1.94779 0.00004 -0.00070 -0.00485 -0.00525 1.94254 A41 1.97211 -0.00007 0.00518 -0.00169 0.00431 1.97641 A42 1.89150 -0.00004 0.00276 -0.00032 0.00212 1.89362 A43 1.88732 -0.00050 0.00070 -0.00772 -0.00704 1.88027 A44 1.93371 -0.00045 0.00440 -0.00706 -0.00268 1.93103 A45 1.94578 0.00058 -0.00430 0.00756 0.00325 1.94903 A46 1.88722 0.00021 -0.00236 -0.00043 -0.00282 1.88440 A47 1.89694 0.00007 -0.00246 0.00325 0.00080 1.89773 A48 1.91143 0.00007 0.00388 0.00421 0.00808 1.91951 A49 1.78200 0.00004 -0.00561 -0.00333 -0.00856 1.77344 A50 1.93672 -0.00004 -0.00459 0.00405 -0.00040 1.93632 A51 1.93466 -0.00005 0.00389 -0.00209 0.00141 1.93607 A52 1.94542 0.00044 0.00072 -0.00147 -0.00091 1.94452 A53 1.97193 -0.00030 0.00160 0.00255 0.00407 1.97600 A54 1.89224 -0.00008 0.00344 0.00024 0.00373 1.89597 D1 3.10063 0.00002 -0.00104 0.00145 0.00041 3.10104 D2 1.00831 0.00002 -0.00130 0.00168 0.00038 1.00870 D3 -1.10590 -0.00000 -0.00150 0.00109 -0.00040 -1.10630 D4 -2.99359 -0.00018 0.02127 -0.02171 -0.00043 -2.99403 D5 -0.68925 -0.00034 0.01676 -0.02208 -0.00532 -0.69457 D6 1.39075 -0.00041 0.02076 -0.01828 0.00247 1.39322 D7 1.01290 0.00095 0.16293 0.08233 0.24526 1.25816 D8 -1.19904 -0.00001 0.16781 0.07736 0.24519 -0.95385 D9 2.90396 0.00091 0.16565 0.07954 0.24517 -3.13405 D10 1.02195 0.00102 0.01340 0.02788 0.04128 1.06323 D11 -0.86014 -0.00095 0.00848 0.02892 0.03739 -0.82275 D12 3.12774 0.00083 0.01122 0.03370 0.04494 -3.11050 D13 -2.90879 -0.00044 -0.09808 -0.07403 -0.17206 -3.08086 D14 0.25610 -0.00051 -0.11591 -0.06272 -0.17868 0.07743 D15 -0.93018 0.00009 0.03917 0.01516 0.05433 -0.87586 D16 1.19273 0.00002 0.03911 0.01455 0.05366 1.24639 D17 -3.01133 0.00010 0.03881 0.01455 0.05336 -2.95797 D18 -0.21631 -0.00043 -0.00814 -0.01952 -0.02758 -0.24389 D19 -2.95495 -0.00009 0.00696 0.00762 0.01421 -2.94074 D20 2.90674 -0.00033 0.00610 -0.02833 -0.02217 2.88457 D21 0.16811 0.00001 0.02119 -0.00119 0.01961 0.18772 D22 -0.11318 -0.00032 -0.11022 -0.03988 -0.14999 -0.26317 D23 -3.03578 0.00032 0.04959 -0.00739 0.04181 -2.99397 D24 3.04934 -0.00037 -0.12626 -0.02962 -0.15586 2.89348 D25 0.12674 0.00027 0.03355 0.00287 0.03594 0.16268 D26 2.55516 0.00025 0.11873 0.05437 0.17312 2.72828 D27 0.46777 0.00029 0.12164 0.06027 0.18194 0.64971 D28 -1.62931 0.00011 0.11878 0.05336 0.17211 -1.45720 D29 -1.02550 -0.00001 0.10109 0.02418 0.12528 -0.90022 D30 -3.11289 0.00002 0.10400 0.03009 0.13410 -2.97879 D31 1.07321 -0.00015 0.10114 0.02318 0.12428 1.19749 D32 -0.36687 -0.00019 -0.06270 -0.00184 -0.06408 -0.43094 D33 1.70575 -0.00013 -0.07098 -0.00236 -0.07327 1.63248 D34 -2.47005 -0.00001 -0.06511 -0.00045 -0.06498 -2.53503 D35 -3.11809 0.00010 -0.04836 0.02644 -0.02177 -3.13986 D36 -1.04548 0.00016 -0.05664 0.02592 -0.03096 -1.07644 D37 1.06191 0.00028 -0.05077 0.02783 -0.02267 1.03924 D38 2.63397 0.00022 0.11793 0.09628 0.21357 2.84754 D39 0.56863 0.00052 0.11784 0.10556 0.22275 0.79138 D40 -1.56492 0.00033 0.11277 0.09988 0.21200 -1.35292 D41 -0.74505 -0.00015 -0.05573 0.06195 0.00687 -0.73818 D42 -2.81038 0.00016 -0.05582 0.07124 0.01604 -2.79434 D43 1.33925 -0.00003 -0.06089 0.06555 0.00530 1.34455 D44 -0.34271 -0.00045 -0.07070 -0.00335 -0.07367 -0.41639 D45 1.73208 0.00006 -0.07510 -0.00506 -0.07963 1.65245 D46 -2.44749 -0.00010 -0.07122 -0.00344 -0.07424 -2.52173 D47 3.00103 -0.00024 0.07672 0.02635 0.10263 3.10366 D48 -1.20736 0.00028 0.07232 0.02464 0.09667 -1.11068 D49 0.89625 0.00012 0.07619 0.02625 0.10207 0.99832 D50 0.40499 0.00027 0.07699 0.00292 0.08049 0.48548 D51 -1.66364 0.00010 0.08519 0.00074 0.08616 -1.57748 D52 2.48363 0.00009 0.07898 -0.00035 0.07893 2.56257 D53 -1.65969 0.00005 0.08674 -0.00495 0.08231 -1.57738 D54 2.55487 -0.00012 0.09495 -0.00714 0.08798 2.64284 D55 0.41895 -0.00013 0.08874 -0.00822 0.08075 0.49970 D56 2.48663 0.00013 0.07983 0.00037 0.08032 2.56695 D57 0.41800 -0.00005 0.08804 -0.00182 0.08599 0.50399 D58 -1.71791 -0.00005 0.08183 -0.00291 0.07876 -1.63915 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.538942 0.001800 NO RMS Displacement 0.134511 0.001200 NO Predicted change in Energy=-7.571072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358104 -0.434001 0.546121 2 1 0 0.678078 -1.043383 1.123885 3 1 0 0.849799 0.446469 0.180058 4 1 0 2.189071 -0.131462 1.171802 5 8 0 1.808785 -1.233263 -0.530719 6 15 0 2.799931 -0.602739 -1.622625 7 7 0 2.875539 -1.740651 -2.762606 8 8 0 2.449304 0.771284 -1.965798 9 8 0 4.219956 -0.657785 -0.922557 10 6 0 4.838947 -1.854729 -0.511439 11 1 0 4.163180 -2.460375 0.079039 12 1 0 5.171061 -2.418845 -1.371168 13 1 0 5.690421 -1.573626 0.090951 14 6 0 2.081778 -2.188619 -3.660874 15 7 0 2.442504 -3.240805 -4.446737 16 7 0 0.839584 -1.789412 -4.045969 17 6 0 3.794990 -3.725743 -4.540622 18 6 0 1.523322 -3.398673 -5.548071 19 6 0 -0.042873 -0.906581 -3.309348 20 6 0 0.271622 -2.745149 -4.978852 21 1 0 3.772139 -4.761984 -4.857706 22 1 0 4.263359 -3.661914 -3.572867 23 1 0 4.384632 -3.154807 -5.255100 24 1 0 1.875546 -2.873388 -6.434712 25 1 0 1.383464 -4.442417 -5.800042 26 1 0 -0.801345 -0.551287 -3.995104 27 1 0 0.498093 -0.050758 -2.939343 28 1 0 -0.530052 -1.421526 -2.486878 29 1 0 -0.354135 -3.469216 -4.461121 30 1 0 -0.326803 -2.244619 -5.728597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080553 0.000000 3 H 1.080557 1.771993 0.000000 4 H 1.083288 1.765502 1.763863 0.000000 5 O 1.414750 2.013025 2.060670 2.063289 0.000000 6 P 2.609750 3.498535 2.855436 2.898978 1.603804 7 N 3.867508 4.518831 4.188842 4.305845 2.525218 8 O 2.992184 3.997049 2.696038 3.275242 2.547140 9 O 3.224483 4.108712 3.713906 2.964431 2.509672 10 C 3.905530 4.543721 4.656928 3.581171 3.093294 11 H 3.491820 3.904549 4.408905 3.242695 2.724111 12 H 4.706829 5.320158 5.411990 4.537739 3.662902 13 H 4.502766 5.145066 5.245984 3.937960 3.945810 14 C 4.615322 5.116235 4.818114 5.253396 3.284067 15 N 5.829468 6.242891 6.126984 6.426525 4.446011 16 N 4.815942 5.225901 4.781065 5.638710 3.688582 17 C 6.530615 6.999775 6.954591 6.937552 5.122186 18 C 6.779067 7.125786 6.931826 7.501638 5.472139 19 C 4.129250 4.493555 3.847540 5.065875 3.355016 20 C 6.086639 6.348592 6.093855 6.952591 4.943132 21 H 7.332144 7.692895 7.813266 7.765488 5.918567 22 H 5.985482 6.463005 6.528067 6.267268 4.601950 23 H 7.086383 7.673859 7.416548 7.434123 5.713763 24 H 7.412852 7.868624 7.471867 8.091694 6.127935 25 H 7.506119 7.745435 7.742584 8.236500 6.184280 26 H 5.029881 5.351159 4.599323 5.984627 4.390881 27 H 3.610395 4.186588 3.178301 4.446058 2.986252 28 H 3.706672 3.826248 3.536374 4.737492 3.054858 29 H 6.100554 6.175955 6.190524 7.024124 5.012560 30 H 6.744578 7.029173 6.598376 7.642681 5.709774 6 7 8 9 10 6 P 0.000000 7 N 1.612489 0.000000 8 O 1.458988 2.669532 0.000000 9 O 1.584170 2.523061 2.503157 0.000000 10 C 2.638143 2.989270 3.836860 1.408844 0.000000 11 H 2.864423 3.201714 4.190746 2.062947 1.082651 12 H 2.997287 2.768658 4.235383 2.051142 1.080583 13 H 3.497699 4.011764 4.498184 2.007046 1.080232 14 C 2.680526 1.279694 3.430654 3.796530 4.199095 15 N 3.881077 2.296579 4.717199 4.717114 4.811519 16 N 3.335229 2.407179 3.670896 4.739535 5.337796 17 C 4.388395 2.819100 5.353863 4.762705 4.563426 18 C 4.985589 3.512312 5.574824 6.014954 6.224531 19 C 3.319471 3.084108 3.291095 4.891868 5.706088 20 C 4.716623 3.563867 5.117236 6.033238 6.450665 21 H 5.358195 3.784413 6.382012 5.703541 5.336688 22 H 3.911984 2.504759 5.052397 4.006347 3.601327 23 H 4.713726 3.238785 5.475327 5.003316 4.939527 24 H 5.400603 3.970823 5.795173 6.386627 6.701087 25 H 5.848104 4.330339 6.558973 6.794040 6.826845 26 H 4.312828 4.056244 4.053886 5.887728 6.756313 27 H 2.708669 2.922195 2.330401 4.276467 5.290750 28 H 3.536401 3.431606 3.735840 5.058950 5.737261 29 H 5.120730 4.037781 5.662839 6.430231 6.721208 30 H 5.415833 4.393868 5.564270 6.803608 7.352260 11 12 13 14 15 11 H 0.000000 12 H 1.766536 0.000000 13 H 1.766050 1.766896 0.000000 14 C 4.288710 3.852197 5.241824 0.000000 15 N 4.904329 4.192823 5.824008 1.361910 0.000000 16 N 5.339679 5.129565 6.378973 1.360408 2.199206 17 C 4.803956 3.694184 5.447545 2.464103 1.439860 18 C 6.285986 5.631392 7.245279 2.310327 1.443175 19 C 5.620171 5.764424 6.699078 2.506259 3.594350 20 C 6.388082 6.093141 7.512573 2.307262 2.289443 21 H 5.460931 4.427553 6.191497 3.303321 2.061749 22 H 3.845797 2.686377 4.452080 2.633940 2.063128 23 H 5.383709 4.030514 5.725861 2.962805 2.105400 24 H 6.916126 6.058589 7.669871 2.864545 2.099638 25 H 6.798449 6.168927 7.841150 3.184852 2.096872 26 H 6.699983 6.785458 7.738479 3.332411 4.237928 27 H 5.324448 5.468422 6.201781 2.756650 4.028569 28 H 5.448813 5.894246 6.735178 2.964516 3.998364 29 H 6.483590 6.417076 7.800722 2.866006 2.805987 30 H 7.344055 7.017410 8.397878 3.174882 3.210080 16 17 18 19 20 16 N 0.000000 17 C 3.567700 0.000000 18 C 2.305109 2.506472 0.000000 19 C 1.449390 4.918628 3.698022 0.000000 20 C 1.451304 3.683441 1.522451 2.503294 0.000000 21 H 4.253819 1.083909 2.718896 5.640554 4.041772 22 H 3.930944 1.077030 3.387998 5.119076 4.330268 23 H 3.986686 1.088176 2.886589 5.333224 4.142582 24 H 2.820339 2.828135 1.089091 4.161317 2.169918 25 H 3.226609 2.813399 1.082798 4.554133 2.188895 26 H 2.056256 5.612580 3.990412 1.082486 2.632878 27 H 2.089057 5.190293 4.366359 1.077953 3.386832 28 H 2.107608 5.313499 4.182865 1.085803 2.933359 29 H 2.102155 4.157807 2.170549 2.826758 1.088067 30 H 2.097358 4.538082 2.188011 2.779160 1.082016 21 22 23 24 25 21 H 0.000000 22 H 1.761324 0.000000 23 H 1.765245 1.761185 0.000000 24 H 3.106575 3.809669 2.786789 0.000000 25 H 2.587641 3.723344 3.310878 1.762613 0.000000 26 H 6.276209 5.958650 5.938036 4.302277 4.813739 27 H 6.049392 5.255381 5.486624 4.699172 5.315463 28 H 5.940398 5.401436 5.900970 4.845638 4.874873 29 H 4.342195 4.706100 4.815098 3.036700 2.399808 30 H 4.888445 5.265500 4.821853 2.396725 2.785755 26 27 28 29 30 26 H 0.000000 27 H 1.747484 0.000000 28 H 1.762289 1.772234 0.000000 29 H 2.988558 3.837702 2.849845 0.000000 30 H 2.469325 3.643271 3.350752 1.762635 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 2.956660 1.512789 1.053188 2 1 0 2.983403 1.895985 2.063159 3 1 0 2.911649 2.328849 0.346348 4 1 0 3.849920 0.928910 0.866952 5 8 0 1.800882 0.702959 0.953834 6 15 0 1.432453 0.019751 -0.449617 7 7 0 -0.033182 -0.601146 -0.191700 8 8 0 1.675209 0.907121 -1.581999 9 8 0 2.384609 -1.244518 -0.517577 10 6 0 2.353015 -2.293832 0.421990 11 1 0 2.393390 -1.912159 1.434327 12 1 0 1.456608 -2.883616 0.294433 13 1 0 3.222291 -2.906707 0.233191 14 6 0 -1.213798 -0.128530 -0.048879 15 7 0 -2.263086 -0.949745 0.232896 16 7 0 -1.693618 1.140995 -0.142629 17 6 0 -2.198386 -2.382269 0.102943 18 6 0 -3.517001 -0.250759 0.085014 19 6 0 -0.904678 2.356851 -0.141940 20 6 0 -3.074661 1.189949 0.300777 21 1 0 -2.947064 -2.824767 0.749885 22 1 0 -1.222630 -2.722866 0.406075 23 1 0 -2.382985 -2.708173 -0.918740 24 1 0 -3.932571 -0.391942 -0.911724 25 1 0 -4.245616 -0.587399 0.811819 26 1 0 -1.528379 3.154780 -0.524148 27 1 0 -0.053466 2.257840 -0.795864 28 1 0 -0.575262 2.620514 0.858527 29 1 0 -3.136533 1.471592 1.349938 30 1 0 -3.642841 1.902492 -0.282502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0020562 0.4570692 0.3571000 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.5368570937 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.34D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.002776 -0.006399 -0.000657 Ang= -0.80 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12665006 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000410545 -0.000199797 0.000605012 2 1 0.000016957 0.000136087 -0.000000011 3 1 -0.000041080 -0.000026048 0.000001116 4 1 -0.000069634 0.000006940 -0.000007668 5 8 -0.000223977 0.000260346 -0.000085531 6 15 -0.002795773 0.001414801 -0.001102079 7 7 0.000713907 -0.002045765 -0.000508801 8 8 0.000640160 -0.001394657 0.000104397 9 8 0.000577040 0.000848242 0.000907334 10 6 -0.000000222 0.000005192 -0.000310063 11 1 -0.000038271 -0.000006673 0.000025393 12 1 0.000039227 -0.000126754 0.000007908 13 1 0.000002661 -0.000045184 0.000043262 14 6 0.000102322 0.002362840 0.000578828 15 7 -0.001050181 -0.001843979 0.000229579 16 7 0.000431403 0.000141998 -0.000067699 17 6 0.001094695 0.000437809 -0.000420402 18 6 -0.000687386 -0.000069203 -0.001080928 19 6 0.000946129 0.000116610 -0.000181406 20 6 0.000388777 0.000739920 0.000354191 21 1 0.000199263 0.000250760 0.000117721 22 1 0.000108595 -0.000037918 -0.000001809 23 1 -0.000225000 0.000006132 0.000183027 24 1 0.000058080 -0.000239265 -0.000064103 25 1 -0.000105759 0.000064295 0.000376445 26 1 -0.000279372 -0.000191821 -0.000167545 27 1 -0.000049658 -0.000910505 0.000024714 28 1 -0.000005641 0.000178625 0.000471412 29 1 -0.000287936 -0.000023070 -0.000029848 30 1 0.000130131 0.000190040 -0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795773 RMS 0.000654465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004463071 RMS 0.000573790 Search for a local minimum. Step number 30 out of a maximum of 152 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 29 30 DE= -8.01D-04 DEPred=-7.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 3.0813D+00 2.5399D+00 Trust test= 1.06D+00 RLast= 8.47D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00128 0.00314 0.00624 0.00957 0.01004 Eigenvalues --- 0.01689 0.01784 0.01810 0.01886 0.02102 Eigenvalues --- 0.02782 0.03438 0.04344 0.04611 0.04978 Eigenvalues --- 0.05659 0.06046 0.07309 0.07691 0.08004 Eigenvalues --- 0.08100 0.08354 0.08423 0.08730 0.10343 Eigenvalues --- 0.10362 0.10585 0.10737 0.10780 0.14971 Eigenvalues --- 0.15460 0.15764 0.15957 0.15986 0.16004 Eigenvalues --- 0.16011 0.16043 0.16062 0.16107 0.16191 Eigenvalues --- 0.16309 0.16563 0.17219 0.17660 0.20277 Eigenvalues --- 0.21612 0.22780 0.23582 0.24081 0.24867 Eigenvalues --- 0.25201 0.25536 0.26057 0.28092 0.31314 Eigenvalues --- 0.32000 0.33435 0.33640 0.33728 0.33803 Eigenvalues --- 0.33933 0.33972 0.34010 0.34112 0.34147 Eigenvalues --- 0.34785 0.35067 0.35168 0.35412 0.35652 Eigenvalues --- 0.36422 0.40278 0.41353 0.43253 0.43708 Eigenvalues --- 0.44181 0.46956 0.47494 0.48194 0.53020 Eigenvalues --- 0.69640 0.78173 0.85217 1.17601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 RFO step: Lambda=-3.54114393D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43967 -2.00000 1.56033 Iteration 1 RMS(Cart)= 0.03566164 RMS(Int)= 0.00113788 Iteration 2 RMS(Cart)= 0.00140109 RMS(Int)= 0.00099364 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00099364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04195 -0.00009 0.00001 -0.00041 -0.00040 2.04155 R2 2.04196 -0.00000 -0.00005 -0.00013 -0.00018 2.04178 R3 2.04712 -0.00006 -0.00040 0.00002 -0.00038 2.04674 R4 2.67349 0.00031 0.00024 0.00232 0.00256 2.67606 R5 3.03075 0.00022 -0.00169 -0.00217 -0.00386 3.02689 R6 3.04716 0.00082 0.00575 0.00054 0.00629 3.05345 R7 2.75709 -0.00149 -0.00215 -0.00056 -0.00271 2.75437 R8 2.99365 0.00079 0.00123 -0.00027 0.00096 2.99461 R9 2.41827 -0.00111 0.00238 -0.00234 0.00004 2.41831 R10 2.66233 0.00008 -0.00004 0.00019 0.00016 2.66249 R11 2.04591 0.00004 0.00036 -0.00010 0.00026 2.04617 R12 2.04201 0.00007 -0.00002 0.00009 0.00007 2.04207 R13 2.04134 0.00001 0.00009 -0.00004 0.00005 2.04139 R14 2.57364 0.00089 0.00128 0.00434 0.00586 2.57949 R15 2.57080 -0.00129 0.00008 -0.00049 -0.00162 2.56918 R16 2.72094 0.00089 0.00145 0.00169 0.00315 2.72409 R17 2.72720 0.00094 0.00018 0.00030 0.00177 2.72897 R18 2.73895 -0.00079 -0.00096 0.00258 0.00162 2.74057 R19 2.74257 -0.00047 0.00127 -0.00132 -0.00110 2.74146 R20 2.04829 -0.00028 -0.00004 -0.00028 -0.00032 2.04797 R21 2.03529 0.00004 0.00060 0.00011 0.00071 2.03600 R22 2.05635 -0.00024 -0.00013 -0.00088 -0.00100 2.05535 R23 2.87702 0.00020 0.00033 0.00271 0.00369 2.88071 R24 2.05808 -0.00004 -0.00025 -0.00018 -0.00043 2.05765 R25 2.04619 -0.00014 0.00028 0.00023 0.00051 2.04670 R26 2.04560 0.00024 -0.00032 0.00092 0.00059 2.04620 R27 2.03704 -0.00074 0.00042 -0.00257 -0.00215 2.03488 R28 2.05187 0.00027 -0.00029 0.00046 0.00016 2.05203 R29 2.05615 0.00017 -0.00066 0.00029 -0.00038 2.05577 R30 2.04471 0.00002 0.00053 -0.00021 0.00031 2.04503 A1 1.92263 -0.00009 0.00046 -0.00067 -0.00021 1.92242 A2 1.90861 -0.00005 0.00092 -0.00056 0.00037 1.90897 A3 1.86383 0.00014 -0.00080 0.00118 0.00037 1.86420 A4 1.90598 -0.00001 0.00100 0.00012 0.00112 1.90711 A5 1.93086 -0.00005 -0.00046 -0.00108 -0.00154 1.92932 A6 1.93162 0.00006 -0.00114 0.00101 -0.00013 1.93149 A7 2.08630 0.00015 -0.00102 0.00135 0.00033 2.08663 A8 1.80582 0.00074 -0.00129 0.00913 0.00784 1.81365 A9 1.96261 0.00033 0.00373 0.00120 0.00493 1.96755 A10 1.81258 -0.00070 -0.00134 -0.00221 -0.00355 1.80903 A11 2.10548 -0.00039 -0.00015 -0.00492 -0.00511 2.10038 A12 1.81921 0.00041 -0.00074 -0.00006 -0.00081 1.81841 A13 1.93060 -0.00041 -0.00066 -0.00258 -0.00325 1.92735 A14 2.36627 -0.00446 -0.00537 -0.01152 -0.01689 2.34939 A15 2.15593 -0.00052 0.00053 -0.00111 -0.00058 2.15535 A16 1.93926 -0.00009 -0.00015 0.00001 -0.00014 1.93912 A17 1.92452 0.00018 -0.00101 0.00154 0.00053 1.92505 A18 1.86289 0.00006 0.00090 -0.00082 0.00008 1.86297 A19 1.91105 -0.00006 0.00043 -0.00073 -0.00030 1.91076 A20 1.91073 -0.00005 -0.00026 -0.00051 -0.00077 1.90996 A21 1.91480 -0.00004 0.00010 0.00051 0.00062 1.91542 A22 2.10738 0.00184 -0.00450 0.00384 -0.00014 2.10724 A23 2.29475 -0.00179 0.00385 -0.00583 -0.00146 2.29329 A24 1.88097 -0.00005 0.00043 0.00232 0.00169 1.88265 A25 2.14912 -0.00057 -0.00365 -0.00905 -0.01342 2.13570 A26 1.93496 -0.00029 0.00060 -0.00094 0.00044 1.93540 A27 2.10792 0.00073 -0.00005 -0.00346 -0.00429 2.10363 A28 2.20286 -0.00102 -0.00311 -0.01254 -0.00834 2.19452 A29 1.92416 0.00063 0.00307 -0.00325 0.00391 1.92806 A30 2.08235 0.00034 -0.00396 -0.00409 -0.00088 2.08146 A31 1.89785 0.00033 -0.00202 0.00583 0.00380 1.90166 A32 1.90703 0.00014 0.00081 0.00108 0.00190 1.90893 A33 1.95529 -0.00031 0.00054 -0.00469 -0.00414 1.95114 A34 1.90570 -0.00015 -0.00074 -0.00205 -0.00279 1.90291 A35 1.89753 0.00000 0.00044 -0.00053 -0.00009 1.89743 A36 1.89994 -0.00001 0.00092 0.00035 0.00128 1.90122 A37 1.76335 -0.00034 0.00460 -0.00347 0.00323 1.76658 A38 1.94178 0.00004 0.00425 -0.00378 -0.00030 1.94148 A39 1.94475 0.00011 -0.00340 0.00276 -0.00111 1.94363 A40 1.94254 -0.00004 -0.00176 0.00456 0.00250 1.94504 A41 1.97641 0.00023 -0.00214 -0.00109 -0.00401 1.97241 A42 1.89362 -0.00001 -0.00123 0.00074 -0.00017 1.89345 A43 1.88027 -0.00003 -0.00364 0.00258 -0.00107 1.87921 A44 1.93103 -0.00049 -0.00461 0.00214 -0.00249 1.92854 A45 1.94903 0.00039 0.00479 -0.00282 0.00197 1.95100 A46 1.88440 0.00043 0.00060 0.00453 0.00510 1.88951 A47 1.89773 -0.00004 0.00227 -0.00183 0.00045 1.89818 A48 1.91951 -0.00025 0.00053 -0.00425 -0.00372 1.91580 A49 1.77344 0.00012 0.00061 0.00473 0.00510 1.77854 A50 1.93632 -0.00009 0.00340 -0.00493 -0.00165 1.93468 A51 1.93607 -0.00006 -0.00241 -0.00060 -0.00274 1.93333 A52 1.94452 -0.00000 -0.00096 0.00245 0.00162 1.94614 A53 1.97600 0.00003 0.00055 -0.00200 -0.00141 1.97459 A54 1.89597 0.00000 -0.00104 0.00032 -0.00076 1.89521 D1 3.10104 -0.00003 0.00099 -0.00057 0.00043 3.10147 D2 1.00870 0.00003 0.00118 0.00014 0.00132 1.01002 D3 -1.10630 0.00003 0.00099 0.00003 0.00102 -1.10528 D4 -2.99403 -0.00037 -0.01679 -0.01419 -0.03101 -3.02503 D5 -0.69457 -0.00008 -0.01541 -0.01266 -0.02806 -0.72262 D6 1.39322 -0.00084 -0.01511 -0.01649 -0.03159 1.36163 D7 1.25816 0.00070 -0.01928 0.08405 0.06476 1.32292 D8 -0.95385 -0.00015 -0.02312 0.07765 0.05455 -0.89929 D9 -3.13405 0.00033 -0.02144 0.08479 0.06335 -3.07070 D10 1.06323 0.00041 0.00770 0.00766 0.01535 1.07858 D11 -0.82275 -0.00029 0.00982 -0.00148 0.00835 -0.81440 D12 -3.11050 0.00018 0.01100 0.00647 0.01746 -3.09304 D13 -3.08086 0.00001 0.00087 -0.02838 -0.02756 -3.10842 D14 0.07743 -0.00014 0.01187 -0.05811 -0.04619 0.03124 D15 -0.87586 -0.00002 -0.00667 0.01480 0.00813 -0.86773 D16 1.24639 -0.00003 -0.00692 0.01494 0.00802 1.25441 D17 -2.95797 0.00006 -0.00682 0.01592 0.00910 -2.94888 D18 -0.24389 -0.00022 -0.00577 -0.04763 -0.05344 -0.29732 D19 -2.94074 -0.00013 0.00082 -0.01621 -0.01522 -2.95596 D20 2.88457 -0.00012 -0.01450 -0.02433 -0.03878 2.84580 D21 0.18772 -0.00004 -0.00791 0.00709 -0.00056 0.18716 D22 -0.26317 0.00014 0.02004 -0.03290 -0.01311 -0.27628 D23 -2.99397 0.00014 -0.02030 0.02030 0.00042 -2.99355 D24 2.89348 -0.00001 0.02998 -0.05975 -0.02992 2.86356 D25 0.16268 -0.00002 -0.01037 -0.00655 -0.01639 0.14629 D26 2.72828 0.00023 -0.01651 0.05587 0.03920 2.76747 D27 0.64971 0.00014 -0.01491 0.05428 0.03922 0.68893 D28 -1.45720 0.00026 -0.01699 0.05614 0.03900 -1.41819 D29 -0.90022 -0.00016 -0.02379 0.02186 -0.00177 -0.90199 D30 -2.97879 -0.00025 -0.02218 0.02028 -0.00175 -2.98054 D31 1.19749 -0.00013 -0.02426 0.02214 -0.00197 1.19552 D32 -0.43094 0.00022 0.02074 -0.00368 0.01656 -0.41438 D33 1.63248 0.00000 0.02316 -0.00192 0.02109 1.65357 D34 -2.53503 0.00009 0.02223 -0.00169 0.01991 -2.51512 D35 -3.13986 0.00067 0.02816 0.02855 0.05668 -3.08318 D36 -1.07644 0.00046 0.03058 0.03030 0.06122 -1.01523 D37 1.03924 0.00055 0.02964 0.03054 0.06003 1.09927 D38 2.84754 0.00005 0.00190 0.07342 0.07576 2.92330 D39 0.79138 -0.00018 0.00600 0.06522 0.07163 0.86300 D40 -1.35292 0.00022 0.00523 0.07115 0.07680 -1.27612 D41 -0.73818 0.00008 0.04650 0.01583 0.06193 -0.67624 D42 -2.79434 -0.00015 0.05060 0.00763 0.05781 -2.73654 D43 1.34455 0.00024 0.04984 0.01356 0.06297 1.40752 D44 -0.41639 -0.00005 0.02276 0.00302 0.02540 -0.39099 D45 1.65245 -0.00003 0.02358 0.00628 0.02934 1.68179 D46 -2.52173 -0.00012 0.02292 0.00296 0.02544 -2.49629 D47 3.10366 0.00032 -0.01473 0.05433 0.04003 -3.13949 D48 -1.11068 0.00034 -0.01391 0.05758 0.04398 -1.06670 D49 0.99832 0.00025 -0.01457 0.05426 0.04008 1.03840 D50 0.48548 -0.00019 -0.02467 0.00142 -0.02367 0.46182 D51 -1.57748 -0.00015 -0.02858 0.00344 -0.02532 -1.60280 D52 2.56257 -0.00017 -0.02691 0.00262 -0.02451 2.53806 D53 -1.57738 -0.00004 -0.03148 0.00573 -0.02618 -1.60356 D54 2.64284 -0.00000 -0.03539 0.00774 -0.02784 2.61501 D55 0.49970 -0.00002 -0.03373 0.00692 -0.02703 0.47268 D56 2.56695 -0.00016 -0.02697 0.00210 -0.02490 2.54205 D57 0.50399 -0.00012 -0.03088 0.00411 -0.02656 0.47743 D58 -1.63915 -0.00014 -0.02921 0.00330 -0.02575 -1.66490 Item Value Threshold Converged? Maximum Force 0.004463 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.114506 0.001800 NO RMS Displacement 0.035742 0.001200 NO Predicted change in Energy=-1.532649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375365 -0.421267 0.571320 2 1 0 0.698958 -1.017768 1.166127 3 1 0 0.870477 0.461637 0.206673 4 1 0 2.221336 -0.124003 1.178811 5 8 0 1.796828 -1.234412 -0.508738 6 15 0 2.774329 -0.625222 -1.621851 7 7 0 2.860874 -1.787440 -2.741054 8 8 0 2.417676 0.736393 -2.000348 9 8 0 4.197110 -0.650810 -0.924541 10 6 0 4.833900 -1.833877 -0.500362 11 1 0 4.165333 -2.445491 0.092406 12 1 0 5.179281 -2.400247 -1.353400 13 1 0 5.677350 -1.533697 0.104155 14 6 0 2.076941 -2.210529 -3.659814 15 7 0 2.430708 -3.268799 -4.446045 16 7 0 0.846379 -1.789568 -4.055898 17 6 0 3.791749 -3.732324 -4.549519 18 6 0 1.520873 -3.410653 -5.558489 19 6 0 -0.035452 -0.920818 -3.300337 20 6 0 0.276830 -2.717779 -5.014348 21 1 0 3.788510 -4.759741 -4.894333 22 1 0 4.258855 -3.688771 -3.579612 23 1 0 4.370861 -3.131826 -5.247375 24 1 0 1.901118 -2.906887 -6.445761 25 1 0 1.353256 -4.452913 -5.800632 26 1 0 -0.825322 -0.595298 -3.965618 27 1 0 0.496676 -0.049967 -2.956847 28 1 0 -0.481272 -1.436016 -2.454778 29 1 0 -0.389120 -3.422958 -4.521714 30 1 0 -0.282405 -2.188950 -5.775080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080340 0.000000 3 H 1.080463 1.771613 0.000000 4 H 1.083087 1.765393 1.764327 0.000000 5 O 1.416108 2.014305 2.060709 2.064228 0.000000 6 P 2.609348 3.497725 2.854718 2.898401 1.601762 7 N 3.878787 4.531262 4.208221 4.305969 2.534022 8 O 3.006670 4.007198 2.709291 3.299376 2.548416 9 O 3.201958 4.091775 3.685604 2.933479 2.504963 10 C 3.886571 4.532215 4.634438 3.545248 3.095681 11 H 3.480052 3.899619 4.395513 3.216941 2.727252 12 H 4.700073 5.322834 5.402778 4.510301 3.676088 13 H 4.467977 5.116478 5.205564 3.884089 3.940008 14 C 4.647167 5.158606 4.852396 5.271312 3.310672 15 N 5.864823 6.289879 6.164273 6.447681 4.476933 16 N 4.854196 5.280810 4.820582 5.662755 3.714013 17 C 6.559345 7.042924 6.981726 6.949816 5.152396 18 C 6.821449 7.184838 6.975295 7.528873 5.505648 19 C 4.150865 4.527478 3.876984 5.078461 3.353895 20 C 6.138439 6.423901 6.141674 6.990278 4.981093 21 H 7.383698 7.763818 7.861169 7.799306 5.968935 22 H 6.018416 6.506086 6.560712 6.285033 4.638504 23 H 7.083597 7.686685 7.410284 7.413725 5.716687 24 H 7.462851 7.934406 7.527553 8.122874 6.168978 25 H 7.540321 7.795131 7.776477 8.258671 6.209642 26 H 5.045505 5.369983 4.626106 5.997449 4.385676 27 H 3.654849 4.239867 3.226348 4.481472 3.014389 28 H 3.692436 3.831296 3.537178 4.714704 3.002908 29 H 6.169486 6.270598 6.247744 7.084742 5.066763 30 H 6.793358 7.107398 6.643502 7.673938 5.741839 6 7 8 9 10 6 P 0.000000 7 N 1.615815 0.000000 8 O 1.457552 2.667359 0.000000 9 O 1.584677 2.525307 2.499616 0.000000 10 C 2.638260 2.985915 3.833326 1.408927 0.000000 11 H 2.861284 3.187968 4.190264 2.063024 1.082787 12 H 3.001096 2.770583 4.228891 2.051612 1.080618 13 H 3.497421 4.011501 4.495299 2.007191 1.080258 14 C 2.674479 1.279716 3.399157 3.795992 4.210086 15 N 3.883639 2.299231 4.692884 4.730226 4.837639 16 N 3.316215 2.405620 3.615900 4.725417 5.342670 17 C 4.388674 2.814186 5.325014 4.774987 4.591933 18 C 4.982660 3.516868 5.537383 6.021000 6.248761 19 C 3.286269 3.074497 3.233288 4.861264 5.690705 20 C 4.703757 3.565203 5.059517 6.030545 6.474893 21 H 5.369539 3.785722 6.360960 5.727959 5.381496 22 H 3.927082 2.504513 5.046393 4.035148 3.640479 23 H 4.687900 3.220106 5.414908 4.987236 4.942996 24 H 5.407273 3.987373 5.770790 6.391035 6.715678 25 H 5.842335 4.328819 6.519512 6.805862 6.860546 26 H 4.295536 4.063102 4.019044 5.871631 6.750472 27 H 2.702006 2.941906 2.285495 4.264327 5.294163 28 H 3.456891 3.372743 3.650995 4.984520 5.677067 29 H 5.122885 4.050695 5.615655 6.454298 6.780589 30 H 5.388709 4.387110 5.486043 6.779356 7.356991 11 12 13 14 15 11 H 0.000000 12 H 1.766491 0.000000 13 H 1.765701 1.767328 0.000000 14 C 4.300667 3.870407 5.252476 0.000000 15 N 4.927910 4.227706 5.852827 1.365008 0.000000 16 N 5.352954 5.143002 6.380423 1.359550 2.202372 17 C 4.831456 3.730261 5.481435 2.459268 1.441525 18 C 6.313265 5.664595 7.270818 2.313974 1.444109 19 C 5.610875 5.759576 6.678494 2.500956 3.592716 20 C 6.424448 6.126777 7.534370 2.309213 2.294729 21 H 5.510473 4.476568 6.241792 3.309379 2.065791 22 H 3.877912 2.731940 4.497401 2.636736 2.066205 23 H 5.387630 4.043735 5.735835 2.937892 2.103588 24 H 6.934492 6.077432 7.684203 2.877035 2.100073 25 H 6.831209 6.215286 7.879475 3.183569 2.097125 26 H 6.693087 6.792406 7.728414 3.335509 4.240301 27 H 5.338119 5.479201 6.197626 2.767567 4.039687 28 H 5.394268 5.846764 6.669806 2.931968 3.975408 29 H 6.556569 6.487777 7.859392 2.879985 2.825053 30 H 7.367197 7.030358 8.397229 3.168807 3.208332 16 17 18 19 20 16 N 0.000000 17 C 3.562747 0.000000 18 C 2.310983 2.505667 0.000000 19 C 1.450249 4.910447 3.704143 0.000000 20 C 1.450720 3.687821 1.524404 2.502883 0.000000 21 H 4.263923 1.083740 2.720903 5.648082 4.063976 22 H 3.934313 1.077406 3.389667 5.116701 4.342558 23 H 3.955155 1.087644 2.880445 5.300482 4.121507 24 H 2.841183 2.802064 1.088861 4.193861 2.173250 25 H 3.224039 2.833864 1.083067 4.544852 2.188064 26 H 2.056456 5.612416 3.996010 1.082801 2.611417 27 H 2.087203 5.191711 4.371697 1.076814 3.376221 28 H 2.109797 5.283908 4.188174 1.085889 2.961256 29 H 2.100335 4.192392 2.173276 2.806697 1.087867 30 H 2.095053 4.525786 2.188901 2.791684 1.082183 21 22 23 24 25 21 H 0.000000 22 H 1.759742 0.000000 23 H 1.764618 1.761864 0.000000 24 H 3.066307 3.792766 2.754334 0.000000 25 H 2.616483 3.736222 3.340255 1.762537 0.000000 26 H 6.284309 5.963843 5.922600 4.350635 4.795276 27 H 6.063991 5.270931 5.454694 4.723026 5.311005 28 H 5.935455 5.367398 5.849579 4.875161 4.864350 29 H 4.402094 4.749935 4.823770 3.035370 2.394225 30 H 4.894592 5.262375 4.777068 2.394373 2.793129 26 27 28 29 30 26 H 0.000000 27 H 1.750053 0.000000 28 H 1.762899 1.769064 0.000000 29 H 2.914648 3.822370 2.868564 0.000000 30 H 2.471566 3.622797 3.410406 1.762127 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.005574 1.486136 1.031732 2 1 0 3.059990 1.869875 2.040156 3 1 0 2.963754 2.302151 0.324788 4 1 0 3.881668 0.882365 0.829255 5 8 0 1.829232 0.701472 0.955033 6 15 0 1.419995 0.025274 -0.438137 7 7 0 -0.037428 -0.609530 -0.148654 8 8 0 1.623716 0.912731 -1.576282 9 8 0 2.378449 -1.232651 -0.539079 10 6 0 2.369179 -2.293553 0.388002 11 1 0 2.417061 -1.923482 1.404457 12 1 0 1.477956 -2.891953 0.264003 13 1 0 3.243406 -2.893949 0.182554 14 6 0 -1.218891 -0.131679 -0.032566 15 7 0 -2.275103 -0.945669 0.259125 16 7 0 -1.690313 1.138320 -0.147628 17 6 0 -2.212996 -2.377117 0.100711 18 6 0 -3.526512 -0.243333 0.097417 19 6 0 -0.886572 2.345300 -0.127024 20 6 0 -3.078637 1.203756 0.268140 21 1 0 -2.974738 -2.833461 0.721994 22 1 0 -1.244949 -2.729896 0.415729 23 1 0 -2.378984 -2.676699 -0.931601 24 1 0 -3.950288 -0.414907 -0.890811 25 1 0 -4.251370 -0.552631 0.840350 26 1 0 -1.513308 3.163252 -0.459611 27 1 0 -0.056924 2.257509 -0.807835 28 1 0 -0.520851 2.568942 0.870667 29 1 0 -3.157766 1.526132 1.304126 30 1 0 -3.632722 1.896318 -0.351914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0103389 0.4554268 0.3562695 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.7458276260 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001192 -0.002414 0.001319 Ang= -0.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12688016 A.U. after 11 cycles NFock= 11 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 0.000469797 -0.000373841 -0.000177454 2 1 -0.000003934 -0.000007833 -0.000073427 3 1 -0.000066536 0.000085275 0.000026424 4 1 0.000039934 -0.000016382 -0.000099281 5 8 -0.001021789 -0.000295360 0.000257713 6 15 0.000901772 0.000234031 -0.001899428 7 7 -0.000048627 -0.000550229 0.000947203 8 8 -0.000307880 0.000867122 0.000163660 9 8 0.000800073 0.000322499 0.000701416 10 6 -0.000141996 -0.000015231 -0.000051699 11 1 0.000021403 -0.000047645 -0.000028077 12 1 0.000001679 -0.000070057 0.000004833 13 1 0.000068191 -0.000055621 -0.000011801 14 6 -0.001482911 -0.000934690 0.000213869 15 7 -0.000046908 -0.000009210 0.001107895 16 7 0.000907909 0.000363753 0.000062695 17 6 0.000550096 0.000020638 -0.000249600 18 6 -0.000628163 0.000372047 -0.000356726 19 6 0.000054630 -0.000131371 -0.000636347 20 6 0.000458654 0.000392844 0.000374727 21 1 -0.000376204 0.000217827 -0.000007808 22 1 -0.000186470 0.000196918 -0.000179349 23 1 0.000336088 0.000007254 -0.000015389 24 1 -0.000092339 -0.000007354 -0.000075076 25 1 0.000161276 0.000263008 0.000174921 26 1 0.000087765 -0.000134682 0.000102076 27 1 -0.000195294 -0.000033049 -0.000074672 28 1 -0.000155940 -0.000252688 -0.000010823 29 1 -0.000136256 -0.000255675 -0.000119327 30 1 0.000031978 -0.000152299 -0.000071148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899428 RMS 0.000441660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126097 RMS 0.000347028 Search for a local minimum. Step number 31 out of a maximum of 152 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 30 31 DE= -2.30D-04 DEPred=-1.53D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 4.2716D+00 8.5949D-01 Trust test= 1.50D+00 RLast= 2.86D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00118 0.00290 0.00585 0.00871 0.00990 Eigenvalues --- 0.01596 0.01784 0.01796 0.01859 0.02058 Eigenvalues --- 0.02724 0.03496 0.04549 0.04879 0.04984 Eigenvalues --- 0.05643 0.06038 0.07324 0.07700 0.07996 Eigenvalues --- 0.08074 0.08375 0.08448 0.08768 0.10346 Eigenvalues --- 0.10369 0.10623 0.10737 0.10781 0.15121 Eigenvalues --- 0.15417 0.15783 0.15961 0.15991 0.16005 Eigenvalues --- 0.16011 0.16047 0.16086 0.16175 0.16213 Eigenvalues --- 0.16335 0.16920 0.17226 0.17865 0.19635 Eigenvalues --- 0.21619 0.22885 0.23423 0.24009 0.24828 Eigenvalues --- 0.25206 0.25557 0.26732 0.28225 0.31312 Eigenvalues --- 0.32057 0.33482 0.33658 0.33767 0.33809 Eigenvalues --- 0.33916 0.33996 0.34059 0.34121 0.34156 Eigenvalues --- 0.34777 0.35053 0.35169 0.35352 0.35652 Eigenvalues --- 0.36492 0.38989 0.41543 0.43095 0.43431 Eigenvalues --- 0.44205 0.46957 0.47540 0.48161 0.53212 Eigenvalues --- 0.69664 0.78979 0.84992 1.18443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 RFO step: Lambda=-1.57998851D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21917 0.15371 -0.83089 0.45801 Iteration 1 RMS(Cart)= 0.04376957 RMS(Int)= 0.00065836 Iteration 2 RMS(Cart)= 0.00212266 RMS(Int)= 0.00010596 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00010595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04155 -0.00003 -0.00007 0.00011 0.00004 2.04159 R2 2.04178 0.00009 -0.00014 0.00049 0.00035 2.04213 R3 2.04674 -0.00003 -0.00028 0.00022 -0.00006 2.04668 R4 2.67606 -0.00056 0.00093 -0.00180 -0.00086 2.67519 R5 3.02689 0.00054 -0.00298 0.00266 -0.00031 3.02658 R6 3.05345 -0.00041 0.00262 -0.00202 0.00060 3.05404 R7 2.75437 0.00084 -0.00112 0.00191 0.00079 2.75516 R8 2.99461 0.00094 -0.00039 0.00292 0.00253 2.99713 R9 2.41831 0.00029 -0.00012 0.00025 0.00013 2.41845 R10 2.66249 0.00011 0.00006 0.00034 0.00040 2.66288 R11 2.04617 -0.00000 0.00018 -0.00017 0.00001 2.04618 R12 2.04207 0.00003 -0.00011 0.00012 0.00001 2.04209 R13 2.04139 0.00003 0.00005 0.00015 0.00020 2.04159 R14 2.57949 -0.00062 0.00292 -0.00145 0.00147 2.58097 R15 2.56918 -0.00020 0.00141 -0.00059 0.00077 2.56994 R16 2.72409 0.00020 0.00084 0.00048 0.00132 2.72541 R17 2.72897 0.00014 -0.00020 0.00073 0.00060 2.72957 R18 2.74057 -0.00053 0.00068 -0.00069 -0.00001 2.74056 R19 2.74146 -0.00028 0.00131 -0.00190 -0.00063 2.74083 R20 2.04797 -0.00020 -0.00011 -0.00033 -0.00044 2.04754 R21 2.03600 -0.00023 0.00062 -0.00093 -0.00032 2.03569 R22 2.05535 0.00019 -0.00018 0.00050 0.00032 2.05567 R23 2.88071 -0.00073 -0.00104 -0.00096 -0.00200 2.87871 R24 2.05765 0.00003 0.00008 -0.00006 0.00002 2.05767 R25 2.04670 -0.00032 0.00027 -0.00077 -0.00051 2.04619 R26 2.04620 -0.00017 -0.00028 -0.00016 -0.00044 2.04576 R27 2.03488 -0.00015 -0.00034 -0.00018 -0.00052 2.03436 R28 2.05203 0.00018 0.00032 0.00051 0.00084 2.05287 R29 2.05577 0.00020 -0.00005 0.00060 0.00055 2.05632 R30 2.04503 -0.00004 0.00007 -0.00005 0.00002 2.04504 A1 1.92242 -0.00002 0.00051 -0.00073 -0.00022 1.92220 A2 1.90897 0.00010 0.00060 0.00007 0.00067 1.90964 A3 1.86420 -0.00007 -0.00067 0.00032 -0.00034 1.86386 A4 1.90711 0.00001 0.00105 -0.00060 0.00045 1.90755 A5 1.92932 0.00012 -0.00080 0.00119 0.00039 1.92971 A6 1.93149 -0.00014 -0.00071 -0.00025 -0.00096 1.93053 A7 2.08663 -0.00024 -0.00023 -0.00111 -0.00134 2.08529 A8 1.81365 -0.00112 0.00256 -0.00489 -0.00233 1.81132 A9 1.96755 -0.00001 0.00230 -0.00166 0.00065 1.96819 A10 1.80903 0.00017 -0.00127 0.00060 -0.00067 1.80836 A11 2.10038 0.00088 -0.00289 0.00364 0.00074 2.10112 A12 1.81841 0.00008 -0.00140 0.00090 -0.00050 1.81790 A13 1.92735 -0.00009 0.00068 0.00105 0.00172 1.92907 A14 2.34939 0.00103 -0.00225 0.00104 -0.00122 2.34817 A15 2.15535 -0.00053 0.00103 -0.00315 -0.00212 2.15323 A16 1.93912 0.00004 0.00007 0.00014 0.00021 1.93933 A17 1.92505 0.00003 -0.00109 0.00102 -0.00007 1.92498 A18 1.86297 0.00010 0.00042 0.00014 0.00056 1.86353 A19 1.91076 -0.00009 0.00035 -0.00089 -0.00054 1.91022 A20 1.90996 -0.00001 -0.00019 0.00006 -0.00013 1.90983 A21 1.91542 -0.00007 0.00045 -0.00045 0.00000 1.91542 A22 2.10724 -0.00104 -0.00365 0.00002 -0.00377 2.10347 A23 2.29329 0.00113 0.00368 -0.00098 0.00256 2.29585 A24 1.88265 -0.00009 -0.00006 0.00097 0.00120 1.88385 A25 2.13570 0.00013 -0.00576 0.00061 -0.00564 2.13006 A26 1.93540 0.00001 -0.00200 -0.00079 -0.00288 1.93252 A27 2.10363 -0.00021 -0.00111 -0.00203 -0.00378 2.09985 A28 2.19452 0.00088 -0.00699 0.00346 -0.00351 2.19101 A29 1.92806 0.00008 -0.00191 -0.00071 -0.00248 1.92558 A30 2.08146 -0.00100 -0.00639 -0.00302 -0.00946 2.07201 A31 1.90166 -0.00057 -0.00255 -0.00138 -0.00392 1.89773 A32 1.90893 -0.00023 0.00178 -0.00247 -0.00070 1.90823 A33 1.95114 0.00052 0.00130 0.00182 0.00312 1.95426 A34 1.90291 0.00033 -0.00179 0.00227 0.00048 1.90339 A35 1.89743 0.00008 0.00035 0.00068 0.00104 1.89847 A36 1.90122 -0.00012 0.00082 -0.00086 -0.00005 1.90117 A37 1.76658 -0.00001 -0.00031 -0.00064 -0.00057 1.76601 A38 1.94148 0.00007 0.00242 -0.00137 0.00099 1.94248 A39 1.94363 -0.00009 -0.00049 -0.00109 -0.00175 1.94188 A40 1.94504 -0.00007 -0.00125 0.00081 -0.00055 1.94449 A41 1.97241 0.00009 -0.00046 0.00152 0.00097 1.97338 A42 1.89345 0.00000 0.00012 0.00063 0.00081 1.89426 A43 1.87921 -0.00010 -0.00302 0.00087 -0.00215 1.87706 A44 1.92854 0.00028 -0.00255 0.00373 0.00117 1.92971 A45 1.95100 -0.00024 0.00263 -0.00264 -0.00000 1.95100 A46 1.88951 -0.00004 0.00061 0.00069 0.00128 1.89078 A47 1.89818 -0.00002 0.00096 -0.00205 -0.00109 1.89709 A48 1.91580 0.00010 0.00131 -0.00056 0.00075 1.91655 A49 1.77854 -0.00003 -0.00079 0.00090 0.00036 1.77890 A50 1.93468 0.00011 0.00054 0.00096 0.00148 1.93615 A51 1.93333 0.00013 -0.00096 0.00069 -0.00041 1.93292 A52 1.94614 0.00005 -0.00015 -0.00028 -0.00050 1.94564 A53 1.97459 -0.00023 0.00084 -0.00131 -0.00052 1.97407 A54 1.89521 -0.00002 0.00044 -0.00079 -0.00032 1.89489 D1 3.10147 0.00002 0.00049 0.00036 0.00084 3.10231 D2 1.01002 0.00001 0.00073 0.00037 0.00110 1.01112 D3 -1.10528 0.00002 0.00042 0.00050 0.00091 -1.10437 D4 -3.02503 -0.00043 -0.01183 -0.00717 -0.01901 -3.04404 D5 -0.72262 -0.00018 -0.01197 -0.00746 -0.01942 -0.74204 D6 1.36163 -0.00019 -0.01076 -0.00669 -0.01744 1.34418 D7 1.32292 -0.00025 0.06833 -0.00363 0.06470 1.38761 D8 -0.89929 0.00014 0.06495 0.00043 0.06540 -0.83390 D9 -3.07070 -0.00043 0.06737 -0.00437 0.06299 -3.00772 D10 1.07858 -0.00034 0.01569 -0.00220 0.01349 1.09207 D11 -0.81440 0.00079 0.01383 0.00259 0.01642 -0.79798 D12 -3.09304 -0.00031 0.01801 -0.00328 0.01473 -3.07831 D13 -3.10842 -0.00105 -0.04774 -0.01920 -0.06693 3.10784 D14 0.03124 -0.00052 -0.05020 -0.01012 -0.06033 -0.02909 D15 -0.86773 0.00002 0.01307 -0.00264 0.01043 -0.85730 D16 1.25441 -0.00005 0.01281 -0.00298 0.00983 1.26424 D17 -2.94888 -0.00005 0.01300 -0.00287 0.01013 -2.93875 D18 -0.29732 0.00008 -0.02013 0.00317 -0.01687 -0.31419 D19 -2.95596 0.00031 0.00037 0.00835 0.00871 -2.94725 D20 2.84580 -0.00034 -0.01816 -0.00399 -0.02206 2.82373 D21 0.18716 -0.00011 0.00234 0.00120 0.00352 0.19068 D22 -0.27628 -0.00072 -0.03356 -0.01081 -0.04444 -0.32072 D23 -2.99355 -0.00035 0.00433 -0.00922 -0.00475 -2.99830 D24 2.86356 -0.00025 -0.03576 -0.00261 -0.03847 2.82509 D25 0.14629 0.00012 0.00213 -0.00102 0.00122 0.14751 D26 2.76747 0.00005 0.04595 -0.00049 0.04535 2.81282 D27 0.68893 0.00012 0.04858 -0.00098 0.04749 0.73641 D28 -1.41819 0.00009 0.04553 0.00060 0.04600 -1.37219 D29 -0.90199 -0.00013 0.02318 -0.00574 0.01756 -0.88444 D30 -2.98054 -0.00006 0.02580 -0.00622 0.01970 -2.96085 D31 1.19552 -0.00009 0.02275 -0.00465 0.01821 1.21373 D32 -0.41438 -0.00002 -0.00591 -0.00077 -0.00672 -0.42110 D33 1.65357 -0.00007 -0.00644 -0.00078 -0.00723 1.64634 D34 -2.51512 -0.00008 -0.00496 -0.00168 -0.00673 -2.52185 D35 -3.08318 0.00010 0.01538 0.00348 0.01895 -3.06422 D36 -1.01523 0.00005 0.01484 0.00347 0.01844 -0.99679 D37 1.09927 0.00004 0.01633 0.00257 0.01894 1.11821 D38 2.92330 0.00015 0.06923 -0.00065 0.06842 2.99172 D39 0.86300 0.00009 0.07177 -0.00408 0.06751 0.93051 D40 -1.27612 -0.00008 0.07006 -0.00417 0.06571 -1.21041 D41 -0.67624 0.00003 0.02890 -0.00168 0.02740 -0.64885 D42 -2.73654 -0.00002 0.03143 -0.00511 0.02648 -2.71005 D43 1.40752 -0.00020 0.02972 -0.00520 0.02469 1.43221 D44 -0.39099 -0.00016 -0.00572 0.00021 -0.00561 -0.39661 D45 1.68179 -0.00007 -0.00606 0.00080 -0.00533 1.67646 D46 -2.49629 0.00006 -0.00580 0.00090 -0.00502 -2.50130 D47 -3.13949 -0.00032 0.02947 -0.00007 0.02952 -3.10997 D48 -1.06670 -0.00022 0.02913 0.00053 0.02980 -1.03690 D49 1.03840 -0.00010 0.02939 0.00063 0.03012 1.06852 D50 0.46182 0.00004 0.00720 0.00053 0.00784 0.46965 D51 -1.60280 -0.00009 0.00707 -0.00096 0.00614 -1.59666 D52 2.53806 0.00007 0.00597 0.00127 0.00732 2.54538 D53 -1.60356 -0.00001 0.00509 0.00212 0.00724 -1.59633 D54 2.61501 -0.00014 0.00496 0.00063 0.00554 2.62054 D55 0.47268 0.00002 0.00387 0.00286 0.00672 0.47940 D56 2.54205 -0.00003 0.00621 -0.00043 0.00588 2.54792 D57 0.47743 -0.00016 0.00608 -0.00192 0.00417 0.48161 D58 -1.66490 -0.00000 0.00499 0.00031 0.00536 -1.65954 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.143503 0.001800 NO RMS Displacement 0.044266 0.001200 NO Predicted change in Energy=-8.225962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407741 -0.369986 0.588328 2 1 0 0.727422 -0.941830 1.202607 3 1 0 0.917203 0.519039 0.218449 4 1 0 2.270610 -0.083934 1.177095 5 8 0 1.792770 -1.208629 -0.485216 6 15 0 2.766944 -0.637747 -1.621080 7 7 0 2.830809 -1.831194 -2.708960 8 8 0 2.420716 0.717430 -2.032540 9 8 0 4.196162 -0.662296 -0.933932 10 6 0 4.827838 -1.845179 -0.500990 11 1 0 4.156303 -2.450299 0.095086 12 1 0 5.171424 -2.418868 -1.349861 13 1 0 5.672159 -1.544841 0.102420 14 6 0 2.058587 -2.232918 -3.647120 15 7 0 2.421874 -3.281457 -4.443339 16 7 0 0.840120 -1.794255 -4.062320 17 6 0 3.788657 -3.731658 -4.539416 18 6 0 1.536553 -3.391382 -5.579339 19 6 0 -0.066460 -0.967484 -3.289170 20 6 0 0.285894 -2.703642 -5.046937 21 1 0 3.795955 -4.739124 -4.938101 22 1 0 4.231665 -3.738753 -3.557511 23 1 0 4.382618 -3.093396 -5.189930 24 1 0 1.938783 -2.869369 -6.446148 25 1 0 1.369433 -4.426884 -5.848151 26 1 0 -0.872997 -0.665821 -3.945259 27 1 0 0.434987 -0.081387 -2.939437 28 1 0 -0.487017 -1.509277 -2.446728 29 1 0 -0.392233 -3.415446 -4.580502 30 1 0 -0.256522 -2.159413 -5.808998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080361 0.000000 3 H 1.080650 1.771644 0.000000 4 H 1.083058 1.765804 1.764735 0.000000 5 O 1.415651 2.013678 2.060728 2.063140 0.000000 6 P 2.607798 3.496473 2.853693 2.895313 1.601595 7 N 3.877158 4.529411 4.213692 4.297459 2.531826 8 O 3.012895 4.010806 2.714196 3.311566 2.549162 9 O 3.190299 4.083515 3.670845 2.915250 2.505218 10 C 3.880705 4.531191 4.626034 3.529499 3.101142 11 H 3.482181 3.906316 4.395902 3.213450 2.732175 12 H 4.703169 5.333469 5.402711 4.500238 3.691556 13 H 4.449905 5.101417 5.184850 3.854829 3.938021 14 C 4.672594 5.192183 4.880435 5.285464 3.334285 15 N 5.901085 6.342061 6.200006 6.468099 4.512109 16 N 4.896862 5.334678 4.866442 5.694117 3.747822 17 C 6.577488 7.079910 6.996495 6.949017 5.175497 18 C 6.869173 7.256017 7.020636 7.558270 5.547985 19 C 4.191093 4.561466 3.934556 5.117624 3.372987 20 C 6.201670 6.508129 6.205523 7.038504 5.031405 21 H 7.438706 7.844975 7.907306 7.835374 6.025390 22 H 6.042443 6.539207 6.585767 6.294436 4.667840 23 H 7.046639 7.671651 7.369488 7.352309 5.691572 24 H 7.484168 7.980367 7.545978 8.122966 6.189675 25 H 7.608426 7.891196 7.840300 8.308274 6.268768 26 H 5.083571 5.397967 4.684567 6.038159 4.401460 27 H 3.670785 4.240567 3.250428 4.507255 3.022821 28 H 3.754951 3.887738 3.631675 4.771603 3.022474 29 H 6.263509 6.388800 6.342297 7.165168 5.139616 30 H 6.848182 7.184237 6.699392 7.713592 5.783273 6 7 8 9 10 6 P 0.000000 7 N 1.616130 0.000000 8 O 1.457970 2.668558 0.000000 9 O 1.586014 2.526110 2.502557 0.000000 10 C 2.638140 2.977155 3.834950 1.409136 0.000000 11 H 2.856727 3.162736 4.192083 2.063352 1.082791 12 H 3.004576 2.769655 4.227151 2.051750 1.080626 13 H 3.497649 4.007383 4.499755 2.007854 1.080363 14 C 2.674169 1.279787 3.382685 3.794400 4.209184 15 N 3.882451 2.297513 4.669374 4.724832 4.836701 16 N 3.318104 2.407445 3.595393 4.725585 5.346733 17 C 4.374113 2.807099 5.286782 4.752531 4.576853 18 C 4.976362 3.514024 5.499442 6.008430 6.246033 19 C 3.304455 3.078442 3.256393 4.879573 5.700741 20 C 4.707444 3.564253 5.034659 6.031094 6.483198 21 H 5.374271 3.789015 6.333052 5.728356 5.397004 22 H 3.938453 2.514204 5.046052 4.043391 3.644635 23 H 4.623560 3.186924 5.323586 4.904950 4.872620 24 H 5.380266 3.979961 5.707654 6.352279 6.688835 25 H 5.846258 4.327557 6.490613 6.805297 6.871528 26 H 4.318769 4.074887 4.052212 5.896140 6.764126 27 H 2.735986 2.975719 2.324583 4.301853 5.324859 28 H 3.468360 3.343705 3.685741 4.993805 5.669781 29 H 5.143364 4.049757 5.611191 6.475390 6.808620 30 H 5.384744 4.387434 5.450272 6.770083 7.356930 11 12 13 14 15 11 H 0.000000 12 H 1.766163 0.000000 13 H 1.765709 1.767421 0.000000 14 C 4.295552 3.873207 5.252656 0.000000 15 N 4.929135 4.227729 5.851847 1.365788 0.000000 16 N 5.358310 5.148569 6.384032 1.359955 2.204289 17 C 4.822411 3.716009 5.465929 2.456737 1.442222 18 C 6.320429 5.660967 7.266039 2.312580 1.444428 19 C 5.611030 5.770863 6.690887 2.499055 3.588647 20 C 6.440858 6.133341 7.541256 2.307273 2.293602 21 H 5.540897 4.488983 6.255432 3.311517 2.063414 22 H 3.873920 2.738423 4.503705 2.645343 2.066193 23 H 5.328807 3.977855 5.663029 2.919214 2.106486 24 H 6.919592 6.051864 7.653509 2.872974 2.101056 25 H 6.855333 6.222690 7.888530 3.183231 2.095980 26 H 6.693475 6.807664 7.745672 3.337493 4.236250 27 H 5.354275 5.515832 6.230775 2.786750 4.055847 28 H 5.376501 5.835103 6.665948 2.905976 3.948256 29 H 6.594074 6.510337 7.887064 2.876820 2.820633 30 H 7.376710 7.029496 8.394749 3.168414 3.209020 16 17 18 19 20 16 N 0.000000 17 C 3.560199 0.000000 18 C 2.310233 2.503837 0.000000 19 C 1.450241 4.905680 3.699974 0.000000 20 C 1.450387 3.685612 1.523346 2.495626 0.000000 21 H 4.263356 1.083509 2.707857 5.644687 4.059009 22 H 3.941888 1.077239 3.387046 5.121115 4.342690 23 H 3.938091 1.087813 2.887996 5.284571 4.117706 24 H 2.836470 2.793063 1.088874 4.195793 2.171934 25 H 3.224919 2.837035 1.082799 4.536257 2.187593 26 H 2.054711 5.611006 3.988086 1.082569 2.590258 27 H 2.087802 5.208792 4.374768 1.076536 3.367494 28 H 2.110129 5.253542 4.177368 1.086331 2.963948 29 H 2.101302 4.193032 2.172204 2.786788 1.088156 30 H 2.094481 4.521865 2.187603 2.793986 1.082191 21 22 23 24 25 21 H 0.000000 22 H 1.759720 0.000000 23 H 1.765223 1.761835 0.000000 24 H 3.036326 3.789111 2.756919 0.000000 25 H 2.610305 3.730004 3.360168 1.762843 0.000000 26 H 6.275081 5.970832 5.921471 4.360754 4.774420 27 H 6.081552 5.307834 5.451671 4.725597 5.311983 28 H 5.914617 5.335763 5.809298 4.871316 4.850621 29 H 4.406917 4.746733 4.824347 3.035206 2.394454 30 H 4.882206 5.263775 4.772545 2.393608 2.790464 26 27 28 29 30 26 H 0.000000 27 H 1.750447 0.000000 28 H 1.762383 1.769668 0.000000 29 H 2.862710 3.807013 2.862771 0.000000 30 H 2.466654 3.609815 3.432297 1.762169 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.056150 1.478983 0.979895 2 1 0 3.139328 1.876519 1.981007 3 1 0 3.014492 2.285386 0.261715 4 1 0 3.915548 0.854910 0.767804 5 8 0 1.864350 0.716006 0.940554 6 15 0 1.414744 0.026834 -0.433492 7 7 0 -0.035237 -0.600519 -0.093115 8 8 0 1.587305 0.902099 -1.586666 9 8 0 2.367115 -1.236350 -0.546606 10 6 0 2.366601 -2.293387 0.385240 11 1 0 2.421527 -1.919036 1.399775 12 1 0 1.475148 -2.893381 0.270903 13 1 0 3.240022 -2.893848 0.176036 14 6 0 -1.220393 -0.125729 -0.004591 15 7 0 -2.277123 -0.945523 0.272242 16 7 0 -1.697722 1.139958 -0.144837 17 6 0 -2.200813 -2.375775 0.103237 18 6 0 -3.528302 -0.253094 0.068613 19 6 0 -0.905150 2.352393 -0.073917 20 6 0 -3.094826 1.197130 0.240462 21 1 0 -2.994960 -2.836966 0.678237 22 1 0 -1.251040 -2.728027 0.469695 23 1 0 -2.307596 -2.668720 -0.938933 24 1 0 -3.922669 -0.434428 -0.930005 25 1 0 -4.270861 -0.562649 0.793345 26 1 0 -1.540430 3.175686 -0.374853 27 1 0 -0.072874 2.300465 -0.754763 28 1 0 -0.545345 2.540471 0.933696 29 1 0 -3.200342 1.524837 1.272720 30 1 0 -3.640311 1.881685 -0.395909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0147800 0.4541273 0.3549625 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.2519294461 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000378 -0.001819 -0.000186 Ang= 0.21 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12694953 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000301683 -0.000339545 -0.000046177 2 1 0.000016792 0.000079735 0.000003690 3 1 -0.000024405 0.000013057 0.000037867 4 1 -0.000039623 0.000049090 0.000032709 5 8 -0.000735500 -0.000171820 0.000185633 6 15 0.000425019 0.000296921 -0.001518393 7 7 -0.000736941 -0.000027071 0.000354840 8 8 -0.000185327 -0.000135579 0.000127197 9 8 0.000090820 0.000371773 0.000241483 10 6 -0.000139901 -0.000075756 0.000066975 11 1 0.000041824 -0.000038938 -0.000013297 12 1 -0.000018801 -0.000025637 0.000025140 13 1 0.000010567 0.000007471 -0.000051954 14 6 0.000555085 -0.000470859 -0.000446865 15 7 -0.000167769 0.000533034 0.000703184 16 7 0.000221884 -0.000245887 0.000645023 17 6 0.000166728 -0.000307347 0.000036701 18 6 -0.000436545 -0.000023760 -0.000227544 19 6 0.000098755 0.000050988 0.000152956 20 6 0.000171189 -0.000035506 -0.000367738 21 1 -0.000092128 0.000129273 0.000020470 22 1 0.000070206 0.000082922 -0.000080710 23 1 -0.000016848 0.000046885 0.000027613 24 1 0.000006251 0.000010115 0.000011153 25 1 -0.000013495 0.000164076 -0.000069522 26 1 0.000158180 0.000150859 0.000167551 27 1 0.000208575 0.000247615 0.000183208 28 1 0.000043721 -0.000064134 -0.000173552 29 1 0.000026547 -0.000110914 -0.000003513 30 1 -0.000006544 -0.000161061 -0.000024126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518393 RMS 0.000286399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255640 RMS 0.000366731 Search for a local minimum. Step number 32 out of a maximum of 152 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 30 31 32 DE= -6.94D-05 DEPred=-8.23D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.2716D+00 7.0080D-01 Trust test= 8.43D-01 RLast= 2.34D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00172 0.00273 0.00572 0.00771 0.00990 Eigenvalues --- 0.01515 0.01785 0.01790 0.01867 0.02051 Eigenvalues --- 0.02714 0.03482 0.04555 0.04967 0.05003 Eigenvalues --- 0.05627 0.06044 0.07323 0.07683 0.08022 Eigenvalues --- 0.08062 0.08375 0.08451 0.08758 0.10345 Eigenvalues --- 0.10370 0.10610 0.10739 0.10778 0.15064 Eigenvalues --- 0.15303 0.15781 0.15958 0.15990 0.16000 Eigenvalues --- 0.16015 0.16048 0.16082 0.16166 0.16226 Eigenvalues --- 0.16324 0.16870 0.17246 0.17550 0.19368 Eigenvalues --- 0.21313 0.22862 0.23308 0.23887 0.24682 Eigenvalues --- 0.25156 0.25512 0.26628 0.28091 0.31311 Eigenvalues --- 0.31928 0.33481 0.33656 0.33769 0.33806 Eigenvalues --- 0.33912 0.33994 0.34059 0.34108 0.34156 Eigenvalues --- 0.34767 0.35013 0.35169 0.35284 0.35652 Eigenvalues --- 0.36433 0.38256 0.41250 0.43156 0.43466 Eigenvalues --- 0.44201 0.46958 0.47541 0.48215 0.53227 Eigenvalues --- 0.70473 0.81042 0.85292 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 RFO step: Lambda=-4.32469331D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84187 0.19926 -0.02725 -0.16481 0.15092 Iteration 1 RMS(Cart)= 0.01189767 RMS(Int)= 0.00015915 Iteration 2 RMS(Cart)= 0.00011086 RMS(Int)= 0.00014527 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04159 -0.00005 -0.00002 -0.00001 -0.00004 2.04155 R2 2.04213 0.00001 -0.00006 0.00020 0.00014 2.04227 R3 2.04668 -0.00000 -0.00004 -0.00000 -0.00004 2.04664 R4 2.67519 -0.00017 0.00023 -0.00067 -0.00044 2.67475 R5 3.02658 0.00058 -0.00008 0.00128 0.00120 3.02778 R6 3.05404 -0.00058 0.00077 -0.00119 -0.00042 3.05362 R7 2.75516 -0.00012 -0.00046 0.00029 -0.00017 2.75500 R8 2.99713 0.00010 -0.00013 0.00113 0.00100 2.99813 R9 2.41845 -0.00100 0.00031 0.00020 0.00051 2.41896 R10 2.66288 0.00007 -0.00006 0.00013 0.00006 2.66295 R11 2.04618 -0.00001 0.00004 0.00001 0.00005 2.04623 R12 2.04209 -0.00001 0.00001 0.00004 0.00005 2.04214 R13 2.04159 -0.00002 -0.00002 0.00004 0.00002 2.04161 R14 2.58097 -0.00069 -0.00002 -0.00046 -0.00044 2.58053 R15 2.56994 -0.00098 -0.00038 -0.00128 -0.00184 2.56810 R16 2.72541 0.00014 0.00009 0.00034 0.00043 2.72584 R17 2.72957 0.00055 0.00007 0.00098 0.00124 2.73081 R18 2.74056 0.00008 -0.00009 -0.00039 -0.00048 2.74008 R19 2.74083 0.00029 0.00004 -0.00046 -0.00057 2.74026 R20 2.04754 -0.00013 0.00006 -0.00022 -0.00017 2.04737 R21 2.03569 -0.00005 0.00010 -0.00019 -0.00009 2.03560 R22 2.05567 0.00000 -0.00011 0.00013 0.00002 2.05569 R23 2.87871 -0.00019 0.00073 -0.00121 -0.00039 2.87832 R24 2.05767 -0.00000 -0.00008 0.00004 -0.00003 2.05764 R25 2.04619 -0.00014 0.00012 -0.00042 -0.00030 2.04590 R26 2.04576 -0.00018 0.00010 -0.00019 -0.00009 2.04567 R27 2.03436 0.00036 0.00003 0.00004 0.00008 2.03444 R28 2.05287 -0.00012 -0.00020 0.00020 0.00000 2.05287 R29 2.05632 0.00005 -0.00019 0.00033 0.00014 2.05645 R30 2.04504 -0.00006 0.00008 -0.00008 0.00000 2.04505 A1 1.92220 -0.00007 0.00002 -0.00041 -0.00039 1.92181 A2 1.90964 -0.00005 -0.00003 0.00009 0.00006 1.90970 A3 1.86386 0.00007 0.00005 0.00016 0.00021 1.86407 A4 1.90755 -0.00006 0.00001 -0.00010 -0.00009 1.90747 A5 1.92971 0.00002 -0.00013 0.00017 0.00004 1.92975 A6 1.93053 0.00009 0.00008 0.00009 0.00017 1.93070 A7 2.08529 0.00003 0.00013 -0.00028 -0.00015 2.08514 A8 1.81132 -0.00058 0.00042 -0.00170 -0.00128 1.81004 A9 1.96819 0.00001 0.00045 -0.00047 -0.00003 1.96817 A10 1.80836 -0.00006 -0.00016 -0.00015 -0.00031 1.80805 A11 2.10112 0.00017 -0.00014 0.00150 0.00136 2.10248 A12 1.81790 0.00045 0.00009 0.00066 0.00075 1.81866 A13 1.92907 -0.00002 -0.00065 -0.00002 -0.00068 1.92839 A14 2.34817 -0.00226 -0.00138 -0.00573 -0.00710 2.34106 A15 2.15323 -0.00029 0.00025 -0.00165 -0.00140 2.15183 A16 1.93933 0.00009 -0.00007 0.00030 0.00023 1.93956 A17 1.92498 0.00001 0.00004 0.00021 0.00026 1.92524 A18 1.86353 -0.00003 -0.00002 0.00009 0.00008 1.86361 A19 1.91022 -0.00006 0.00008 -0.00055 -0.00047 1.90975 A20 1.90983 0.00001 -0.00004 0.00014 0.00010 1.90993 A21 1.91542 -0.00002 0.00000 -0.00018 -0.00018 1.91524 A22 2.10347 0.00153 0.00042 0.00068 0.00122 2.10469 A23 2.29585 -0.00199 -0.00043 -0.00076 -0.00107 2.29478 A24 1.88385 0.00045 -0.00001 0.00007 -0.00015 1.88370 A25 2.13006 0.00021 0.00019 0.00005 0.00021 2.13027 A26 1.93252 -0.00026 0.00080 -0.00090 -0.00000 1.93252 A27 2.09985 0.00002 0.00043 -0.00128 -0.00087 2.09897 A28 2.19101 -0.00093 0.00041 0.00187 0.00337 2.19438 A29 1.92558 0.00005 0.00128 0.00007 0.00191 1.92749 A30 2.07201 0.00090 0.00167 -0.00073 0.00200 2.07400 A31 1.89773 -0.00012 0.00091 -0.00080 0.00011 1.89785 A32 1.90823 0.00013 0.00013 0.00024 0.00037 1.90861 A33 1.95426 -0.00007 -0.00085 -0.00023 -0.00108 1.95318 A34 1.90339 0.00006 -0.00015 0.00087 0.00072 1.90412 A35 1.89847 0.00007 -0.00015 0.00025 0.00010 1.89857 A36 1.90117 -0.00006 0.00012 -0.00030 -0.00018 1.90099 A37 1.76601 -0.00005 0.00095 -0.00055 0.00062 1.76664 A38 1.94248 -0.00000 0.00010 -0.00002 -0.00003 1.94245 A39 1.94188 0.00008 -0.00019 -0.00014 -0.00036 1.94152 A40 1.94449 0.00004 0.00017 0.00042 0.00056 1.94506 A41 1.97338 -0.00003 -0.00065 0.00021 -0.00053 1.97285 A42 1.89426 -0.00003 -0.00031 0.00005 -0.00022 1.89403 A43 1.87706 0.00025 0.00015 0.00066 0.00080 1.87786 A44 1.92971 -0.00004 -0.00066 0.00122 0.00057 1.93027 A45 1.95100 -0.00020 0.00045 -0.00120 -0.00074 1.95026 A46 1.89078 -0.00008 0.00015 -0.00014 0.00001 1.89079 A47 1.89709 0.00002 0.00039 -0.00072 -0.00033 1.89677 A48 1.91655 0.00007 -0.00045 0.00017 -0.00028 1.91627 A49 1.77890 -0.00020 0.00046 -0.00044 -0.00009 1.77882 A50 1.93615 0.00009 0.00004 0.00062 0.00066 1.93681 A51 1.93292 0.00015 -0.00032 0.00105 0.00080 1.93372 A52 1.94564 -0.00008 0.00008 0.00011 0.00021 1.94585 A53 1.97407 0.00007 -0.00004 -0.00074 -0.00075 1.97332 A54 1.89489 -0.00003 -0.00019 -0.00052 -0.00073 1.89417 D1 3.10231 -0.00001 -0.00003 0.00068 0.00065 3.10296 D2 1.01112 0.00002 -0.00002 0.00099 0.00097 1.01209 D3 -1.10437 0.00002 0.00000 0.00093 0.00094 -1.10343 D4 -3.04404 -0.00003 0.00012 -0.01258 -0.01246 -3.05650 D5 -0.74204 -0.00025 0.00058 -0.01230 -0.01172 -0.75376 D6 1.34418 -0.00030 -0.00007 -0.01267 -0.01274 1.33145 D7 1.38761 -0.00007 -0.01646 0.00512 -0.01134 1.37628 D8 -0.83390 0.00032 -0.01736 0.00621 -0.01115 -0.84504 D9 -3.00772 -0.00018 -0.01645 0.00459 -0.01186 -3.01958 D10 1.09207 -0.00020 -0.00194 0.00234 0.00040 1.09247 D11 -0.79798 0.00029 -0.00237 0.00401 0.00164 -0.79634 D12 -3.07831 -0.00023 -0.00183 0.00168 -0.00016 -3.07846 D13 3.10784 -0.00011 0.01446 -0.00913 0.00532 3.11317 D14 -0.02909 -0.00002 0.01391 -0.00733 0.00658 -0.02251 D15 -0.85730 -0.00002 -0.00352 -0.00249 -0.00601 -0.86331 D16 1.26424 -0.00003 -0.00343 -0.00284 -0.00627 1.25797 D17 -2.93875 -0.00007 -0.00342 -0.00289 -0.00630 -2.94505 D18 -0.31419 0.00004 0.00070 -0.00138 -0.00069 -0.31488 D19 -2.94725 0.00011 -0.00233 0.00315 0.00086 -2.94639 D20 2.82373 -0.00003 0.00113 -0.00280 -0.00168 2.82205 D21 0.19068 0.00003 -0.00191 0.00174 -0.00013 0.19055 D22 -0.32072 0.00022 0.01272 0.00112 0.01384 -0.30688 D23 -2.99830 -0.00012 -0.00239 -0.00139 -0.00374 -3.00204 D24 2.82509 0.00030 0.01222 0.00275 0.01497 2.84006 D25 0.14751 -0.00005 -0.00290 0.00024 -0.00261 0.14490 D26 2.81282 0.00009 -0.01211 -0.00289 -0.01502 2.79781 D27 0.73641 0.00002 -0.01255 -0.00362 -0.01618 0.72024 D28 -1.37219 0.00006 -0.01224 -0.00325 -0.01550 -1.38769 D29 -0.88444 -0.00004 -0.00874 -0.00770 -0.01643 -0.90086 D30 -2.96085 -0.00012 -0.00917 -0.00842 -0.01758 -2.97843 D31 1.21373 -0.00008 -0.00887 -0.00805 -0.01691 1.19682 D32 -0.42110 -0.00004 0.00558 -0.00293 0.00258 -0.41851 D33 1.64634 -0.00003 0.00635 -0.00276 0.00357 1.64991 D34 -2.52185 -0.00001 0.00589 -0.00280 0.00301 -2.51884 D35 -3.06422 -0.00004 0.00268 0.00108 0.00375 -3.06048 D36 -0.99679 -0.00003 0.00345 0.00125 0.00473 -0.99206 D37 1.11821 -0.00002 0.00299 0.00121 0.00418 1.12239 D38 2.99172 -0.00017 -0.01364 -0.00657 -0.02010 2.97162 D39 0.93051 -0.00020 -0.01353 -0.00747 -0.02091 0.90961 D40 -1.21041 -0.00012 -0.01280 -0.00773 -0.02043 -1.23084 D41 -0.64885 -0.00006 0.00252 -0.00360 -0.00118 -0.65003 D42 -2.71005 -0.00009 0.00262 -0.00451 -0.00198 -2.71203 D43 1.43221 -0.00000 0.00335 -0.00476 -0.00151 1.43071 D44 -0.39661 -0.00000 0.00624 -0.00218 0.00402 -0.39258 D45 1.67646 -0.00016 0.00661 -0.00202 0.00452 1.68098 D46 -2.50130 -0.00004 0.00618 -0.00156 0.00458 -2.49672 D47 -3.10997 0.00021 -0.00739 -0.00527 -0.01260 -3.12256 D48 -1.03690 0.00005 -0.00702 -0.00511 -0.01210 -1.04900 D49 1.06852 0.00018 -0.00745 -0.00465 -0.01204 1.05648 D50 0.46965 -0.00006 -0.00690 0.00286 -0.00413 0.46553 D51 -1.59666 -0.00001 -0.00724 0.00233 -0.00494 -1.60160 D52 2.54538 0.00003 -0.00703 0.00348 -0.00359 2.54179 D53 -1.59633 -0.00004 -0.00762 0.00301 -0.00468 -1.60101 D54 2.62054 0.00001 -0.00796 0.00248 -0.00550 2.61505 D55 0.47940 0.00005 -0.00775 0.00363 -0.00415 0.47525 D56 2.54792 -0.00001 -0.00686 0.00246 -0.00442 2.54350 D57 0.48161 0.00004 -0.00720 0.00194 -0.00524 0.47637 D58 -1.65954 0.00008 -0.00699 0.00309 -0.00389 -1.66342 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.050143 0.001800 NO RMS Displacement 0.011923 0.001200 NO Predicted change in Energy=-2.140829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404086 -0.380712 0.583494 2 1 0 0.720471 -0.954017 1.192695 3 1 0 0.917625 0.513205 0.219858 4 1 0 2.267396 -0.102669 1.175403 5 8 0 1.786664 -1.212695 -0.495783 6 15 0 2.765876 -0.637333 -1.625935 7 7 0 2.839832 -1.831108 -2.712484 8 8 0 2.417387 0.716891 -2.038307 9 8 0 4.191160 -0.656252 -0.929284 10 6 0 4.823483 -1.837795 -0.493528 11 1 0 4.151837 -2.442954 0.102432 12 1 0 5.168947 -2.412716 -1.340835 13 1 0 5.666702 -1.535667 0.110548 14 6 0 2.063370 -2.235905 -3.646183 15 7 0 2.423469 -3.284097 -4.443910 16 7 0 0.843020 -1.799241 -4.054723 17 6 0 3.790664 -3.731736 -4.549075 18 6 0 1.531587 -3.395565 -5.575451 19 6 0 -0.056042 -0.959097 -3.287711 20 6 0 0.284063 -2.706053 -5.038595 21 1 0 3.796623 -4.744953 -4.932684 22 1 0 4.245658 -3.721845 -3.572741 23 1 0 4.374033 -3.101155 -5.216464 24 1 0 1.930067 -2.876385 -6.445666 25 1 0 1.362134 -4.431427 -5.840760 26 1 0 -0.856314 -0.648629 -3.947277 27 1 0 0.454855 -0.078622 -2.937331 28 1 0 -0.486728 -1.493969 -2.445963 29 1 0 -0.394700 -3.417053 -4.571689 30 1 0 -0.259224 -2.160445 -5.799049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080340 0.000000 3 H 1.080723 1.771446 0.000000 4 H 1.083036 1.765806 1.764724 0.000000 5 O 1.415415 2.013614 2.060607 2.063037 0.000000 6 P 2.608046 3.496949 2.854246 2.895141 1.602230 7 N 3.876659 4.528952 4.217738 4.293116 2.530882 8 O 3.017507 4.013830 2.718471 3.319956 2.549607 9 O 3.183112 4.078866 3.661173 2.904656 2.505824 10 C 3.869799 4.523176 4.614309 3.511349 3.100488 11 H 3.469062 3.896136 4.383239 3.190503 2.732296 12 H 4.691083 5.323112 5.391708 4.481826 3.687004 13 H 4.441564 5.096525 5.173351 3.839619 3.940386 14 C 4.665465 5.182795 4.880226 5.276364 3.323935 15 N 5.894369 6.332519 6.199823 6.459297 4.503769 16 N 4.882631 5.316467 4.860557 5.679914 3.728345 17 C 6.577871 7.078823 7.001186 6.946950 5.175979 18 C 6.858440 7.240640 7.017195 7.547092 5.534709 19 C 4.177647 4.547201 3.926670 5.104040 3.354808 20 C 6.186239 6.487608 6.198092 7.023175 5.012491 21 H 7.429607 7.832891 7.904780 7.822919 6.016883 22 H 6.042515 6.541957 6.587507 6.289421 4.670134 23 H 7.061226 7.683492 7.386742 7.367822 5.704874 24 H 7.477575 7.968889 7.546096 8.117141 6.179769 25 H 7.594807 7.872331 7.834415 8.293623 6.253738 26 H 5.070412 5.385056 4.675653 6.024739 4.383641 27 H 3.659031 4.230128 3.245343 4.494492 3.003497 28 H 3.740606 3.871526 3.620436 4.757648 3.008426 29 H 6.247473 6.366968 6.334670 7.148494 5.121578 30 H 6.831611 7.162385 6.690337 7.698131 5.762683 6 7 8 9 10 6 P 0.000000 7 N 1.615907 0.000000 8 O 1.457882 2.669321 0.000000 9 O 1.586542 2.527089 2.502344 0.000000 10 C 2.637650 2.976354 3.834327 1.409170 0.000000 11 H 2.858042 3.165354 4.192338 2.063562 1.082818 12 H 3.001335 2.764862 4.225162 2.051977 1.080652 13 H 3.498166 4.005994 4.499961 2.007945 1.080374 14 C 2.670271 1.280058 3.380769 3.795305 4.209032 15 N 3.881184 2.298341 4.668498 4.731058 4.843282 16 N 3.308537 2.406217 3.588243 4.720682 5.341131 17 C 4.378386 2.808832 5.289625 4.766748 4.593603 18 C 4.972925 3.515054 5.496209 6.013654 6.252133 19 C 3.290631 3.078534 3.238487 4.867507 5.691163 20 C 4.699494 3.564867 5.026862 6.029389 6.482117 21 H 5.373041 3.786190 6.333361 5.735883 5.404824 22 H 3.936244 2.508241 5.039786 4.048296 3.655828 23 H 4.642035 3.199486 5.339160 4.938716 4.909604 24 H 5.379753 3.982076 5.707357 6.361762 6.699140 25 H 5.842122 4.327974 6.486708 6.810135 6.877554 26 H 4.302211 4.072403 4.028142 5.880930 6.752969 27 H 2.715278 2.968144 2.300568 4.280874 5.305824 28 H 3.462038 3.354206 3.672597 4.988459 5.668206 29 H 5.137466 4.053895 5.604940 6.474508 6.808443 30 H 5.374568 4.386284 5.439346 6.766323 7.354357 11 12 13 14 15 11 H 0.000000 12 H 1.765913 0.000000 13 H 1.765801 1.767339 0.000000 14 C 4.296124 3.871757 5.252367 0.000000 15 N 4.935991 4.233915 5.858213 1.365557 0.000000 16 N 5.352062 5.143460 6.378625 1.358983 2.203198 17 C 4.840240 3.732597 5.482182 2.456882 1.442451 18 C 6.325467 5.668187 7.272481 2.312937 1.445082 19 C 5.603672 5.762277 6.680598 2.500129 3.590319 20 C 6.438870 6.133642 7.540310 2.307766 2.294524 21 H 5.547772 4.497109 6.263458 3.309769 2.063626 22 H 3.892462 2.747305 4.512800 2.641172 2.066623 23 H 5.364071 4.015761 5.700772 2.924655 2.105946 24 H 6.928327 6.063385 7.664458 2.874907 2.101595 25 H 6.859883 6.230276 7.895112 3.182485 2.096183 26 H 6.685904 6.797743 7.733209 3.336864 4.236663 27 H 5.338342 5.497222 6.210949 2.782744 4.052196 28 H 5.376911 5.835415 6.663497 2.914446 3.957979 29 H 6.592972 6.511626 7.886923 2.879892 2.824195 30 H 7.373245 7.028822 8.392275 3.167802 3.208712 16 17 18 19 20 16 N 0.000000 17 C 3.559147 0.000000 18 C 2.309759 2.503974 0.000000 19 C 1.449987 4.906701 3.700093 0.000000 20 C 1.450084 3.686178 1.523140 2.496622 0.000000 21 H 4.262840 1.083421 2.713740 5.646385 4.062808 22 H 3.937849 1.077193 3.388729 5.120413 4.344513 23 H 3.938613 1.087823 2.880112 5.285268 4.112857 24 H 2.838753 2.791148 1.088857 4.194437 2.172139 25 H 3.223012 2.838270 1.082642 4.537218 2.186920 26 H 2.055041 5.609111 3.987315 1.082522 2.593151 27 H 2.088006 5.202940 4.372773 1.076577 3.368661 28 H 2.109391 5.265621 4.181310 1.086333 2.963951 29 H 2.101552 4.197239 2.172229 2.793714 1.088229 30 H 2.094775 4.520286 2.186897 2.791297 1.082191 21 22 23 24 25 21 H 0.000000 22 H 1.760065 0.000000 23 H 1.765221 1.761693 0.000000 24 H 3.043796 3.785560 2.744892 0.000000 25 H 2.617181 3.736593 3.351254 1.762559 0.000000 26 H 6.277000 5.967835 5.914580 4.355315 4.776646 27 H 6.076471 5.295942 5.448864 4.723574 5.310364 28 H 5.924506 5.350564 5.821144 4.873356 4.855058 29 H 4.411442 4.756439 4.822483 3.034576 2.392897 30 H 4.886733 5.261974 4.763550 2.392421 2.790680 26 27 28 29 30 26 H 0.000000 27 H 1.750447 0.000000 28 H 1.762140 1.769528 0.000000 29 H 2.875266 3.812872 2.868002 0.000000 30 H 2.463974 3.610170 3.426242 1.761768 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.048512 1.474246 0.987468 2 1 0 3.125874 1.874385 1.987988 3 1 0 3.016806 2.278998 0.266822 4 1 0 3.906373 0.845278 0.783898 5 8 0 1.853274 0.717529 0.940698 6 15 0 1.411659 0.025742 -0.435364 7 7 0 -0.035618 -0.608750 -0.097777 8 8 0 1.584042 0.901660 -1.587959 9 8 0 2.372100 -1.232262 -0.545333 10 6 0 2.373004 -2.288587 0.387371 11 1 0 2.427789 -1.913600 1.401707 12 1 0 1.482118 -2.889676 0.274130 13 1 0 3.246856 -2.888477 0.178270 14 6 0 -1.218937 -0.129695 -0.003907 15 7 0 -2.278789 -0.945042 0.272982 16 7 0 -1.690351 1.137675 -0.139465 17 6 0 -2.210657 -2.375218 0.098002 18 6 0 -3.527644 -0.245696 0.074138 19 6 0 -0.893452 2.347825 -0.085153 20 6 0 -3.087003 1.202248 0.245161 21 1 0 -2.995786 -2.835568 0.685754 22 1 0 -1.255353 -2.732212 0.444837 23 1 0 -2.337974 -2.663274 -0.943235 24 1 0 -3.926955 -0.425161 -0.922833 25 1 0 -4.268722 -0.551746 0.801633 26 1 0 -1.524864 3.169695 -0.397727 27 1 0 -0.060438 2.283529 -0.764102 28 1 0 -0.533994 2.548147 0.920223 29 1 0 -3.191984 1.531668 1.277006 30 1 0 -3.629574 1.888552 -0.391820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157487 0.4546248 0.3555903 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.7635953688 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000101 0.000115 0.000361 Ang= 0.04 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12697109 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000160617 -0.000224034 -0.000049713 2 1 0.000009916 0.000066111 0.000027428 3 1 -0.000022008 0.000019035 0.000045384 4 1 -0.000021689 0.000042318 0.000038615 5 8 -0.000395677 -0.000029338 0.000072751 6 15 0.000953552 -0.000017263 -0.000420745 7 7 -0.000666240 0.000119658 0.000269070 8 8 -0.000057208 0.000074320 0.000059355 9 8 -0.000242080 0.000209374 -0.000002251 10 6 -0.000007082 -0.000153298 0.000046321 11 1 0.000020020 0.000007044 -0.000006351 12 1 -0.000020473 0.000002518 0.000028331 13 1 -0.000015852 0.000027126 -0.000037902 14 6 0.000383163 -0.000288327 -0.000736457 15 7 -0.000020777 0.000275127 0.000486283 16 7 -0.000111697 0.000140889 0.000268415 17 6 -0.000048352 -0.000203017 -0.000050669 18 6 -0.000058715 -0.000175378 0.000066215 19 6 -0.000207084 -0.000080768 0.000405637 20 6 0.000060904 -0.000181749 -0.000316782 21 1 -0.000006365 0.000047221 -0.000005470 22 1 -0.000031924 0.000043231 -0.000053602 23 1 0.000034878 0.000031336 0.000004769 24 1 0.000046336 0.000058460 0.000075146 25 1 0.000024152 0.000045166 -0.000120895 26 1 0.000149513 0.000106477 0.000040398 27 1 -0.000011763 0.000129969 -0.000030600 28 1 0.000019240 -0.000031692 -0.000183386 29 1 0.000087825 -0.000017968 0.000052385 30 1 -0.000005129 -0.000042547 0.000028320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953552 RMS 0.000204948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705695 RMS 0.000110261 Search for a local minimum. Step number 33 out of a maximum of 152 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 30 31 32 33 DE= -2.16D-05 DEPred=-2.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 4.2716D+00 2.1657D-01 Trust test= 1.01D+00 RLast= 7.22D-02 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00172 0.00317 0.00558 0.00689 0.00992 Eigenvalues --- 0.01293 0.01782 0.01785 0.01906 0.02045 Eigenvalues --- 0.02542 0.03672 0.04557 0.04968 0.05180 Eigenvalues --- 0.05657 0.06075 0.07325 0.07685 0.08011 Eigenvalues --- 0.08118 0.08379 0.08461 0.08771 0.10346 Eigenvalues --- 0.10369 0.10648 0.10739 0.10781 0.15148 Eigenvalues --- 0.15243 0.15721 0.15960 0.15986 0.15998 Eigenvalues --- 0.16014 0.16049 0.16094 0.16156 0.16269 Eigenvalues --- 0.16435 0.16985 0.17133 0.17435 0.19983 Eigenvalues --- 0.21269 0.22825 0.23790 0.24146 0.24621 Eigenvalues --- 0.25209 0.25599 0.26541 0.28137 0.31307 Eigenvalues --- 0.31929 0.33511 0.33647 0.33767 0.33800 Eigenvalues --- 0.33931 0.33983 0.34034 0.34117 0.34157 Eigenvalues --- 0.34741 0.35030 0.35165 0.35259 0.35653 Eigenvalues --- 0.36340 0.39493 0.40985 0.43360 0.43771 Eigenvalues --- 0.44454 0.46964 0.47519 0.48586 0.52943 Eigenvalues --- 0.70100 0.81068 0.85283 1.25353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 RFO step: Lambda=-1.73628987D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39255 -0.18747 -0.25851 -0.10718 0.67344 RFO-DIIS coefs: -0.51284 Iteration 1 RMS(Cart)= 0.00917998 RMS(Int)= 0.00033893 Iteration 2 RMS(Cart)= 0.00004380 RMS(Int)= 0.00033765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04155 -0.00003 0.00001 -0.00003 -0.00002 2.04153 R2 2.04227 0.00001 0.00016 -0.00009 0.00006 2.04233 R3 2.04664 0.00001 0.00013 -0.00005 0.00008 2.04672 R4 2.67475 -0.00004 -0.00059 0.00018 -0.00041 2.67434 R5 3.02778 0.00030 0.00128 -0.00001 0.00126 3.02904 R6 3.05362 -0.00013 -0.00224 0.00070 -0.00154 3.05208 R7 2.75500 0.00007 0.00094 -0.00101 -0.00007 2.75493 R8 2.99813 -0.00023 0.00052 -0.00109 -0.00057 2.99756 R9 2.41896 -0.00009 -0.00050 0.00004 -0.00046 2.41850 R10 2.66295 0.00010 0.00011 0.00014 0.00025 2.66319 R11 2.04623 -0.00002 -0.00011 0.00003 -0.00008 2.04615 R12 2.04214 -0.00003 0.00003 -0.00009 -0.00006 2.04207 R13 2.04161 -0.00003 0.00002 -0.00009 -0.00007 2.04154 R14 2.58053 -0.00032 -0.00069 -0.00015 -0.00092 2.57960 R15 2.56810 -0.00004 -0.00062 0.00049 0.00029 2.56839 R16 2.72584 -0.00002 -0.00019 0.00006 -0.00012 2.72571 R17 2.73081 -0.00000 0.00050 -0.00008 -0.00002 2.73079 R18 2.74008 0.00023 -0.00000 0.00015 0.00015 2.74023 R19 2.74026 0.00026 -0.00079 0.00118 0.00075 2.74101 R20 2.04737 -0.00004 -0.00012 -0.00008 -0.00020 2.04717 R21 2.03560 -0.00006 -0.00035 0.00022 -0.00013 2.03547 R22 2.05569 0.00003 0.00016 0.00001 0.00017 2.05586 R23 2.87832 -0.00005 -0.00074 -0.00018 -0.00114 2.87718 R24 2.05764 -0.00002 0.00008 -0.00005 0.00004 2.05768 R25 2.04590 -0.00002 -0.00034 0.00019 -0.00016 2.04574 R26 2.04567 -0.00010 -0.00003 -0.00029 -0.00032 2.04535 R27 2.03444 0.00009 -0.00010 0.00028 0.00018 2.03462 R28 2.05287 -0.00013 0.00024 -0.00043 -0.00019 2.05268 R29 2.05645 -0.00002 0.00039 -0.00023 0.00016 2.05661 R30 2.04505 -0.00004 -0.00018 0.00004 -0.00014 2.04491 A1 1.92181 -0.00007 -0.00037 -0.00011 -0.00048 1.92133 A2 1.90970 -0.00006 -0.00018 -0.00021 -0.00039 1.90931 A3 1.86407 0.00008 0.00029 0.00020 0.00049 1.86456 A4 1.90747 -0.00006 -0.00037 -0.00011 -0.00048 1.90699 A5 1.92975 0.00004 0.00035 -0.00006 0.00030 1.93005 A6 1.93070 0.00006 0.00027 0.00029 0.00057 1.93127 A7 2.08514 0.00004 -0.00002 0.00020 0.00019 2.08533 A8 1.81004 -0.00019 -0.00105 0.00053 -0.00052 1.80952 A9 1.96817 -0.00002 -0.00138 0.00076 -0.00061 1.96756 A10 1.80805 -0.00006 0.00038 -0.00109 -0.00072 1.80733 A11 2.10248 0.00012 0.00112 -0.00042 0.00071 2.10318 A12 1.81866 0.00016 0.00054 0.00022 0.00076 1.81942 A13 1.92839 -0.00003 0.00037 -0.00014 0.00023 1.92862 A14 2.34106 0.00071 -0.00057 0.00405 0.00348 2.34454 A15 2.15183 -0.00011 -0.00120 0.00042 -0.00077 2.15106 A16 1.93956 0.00002 0.00018 0.00007 0.00025 1.93981 A17 1.92524 0.00002 0.00045 -0.00051 -0.00006 1.92517 A18 1.86361 -0.00006 -0.00016 -0.00018 -0.00034 1.86326 A19 1.90975 -0.00001 -0.00044 0.00038 -0.00006 1.90969 A20 1.90993 0.00002 0.00013 0.00011 0.00025 1.91018 A21 1.91524 0.00001 -0.00016 0.00011 -0.00005 1.91519 A22 2.10469 -0.00007 0.00134 -0.00102 0.00011 2.10480 A23 2.29478 -0.00014 -0.00127 0.00076 -0.00073 2.29405 A24 1.88370 0.00021 -0.00001 0.00026 0.00063 1.88433 A25 2.13027 0.00012 0.00096 -0.00033 0.00084 2.13111 A26 1.93252 0.00000 -0.00066 -0.00059 -0.00150 1.93102 A27 2.09897 -0.00014 -0.00086 0.00008 -0.00053 2.09844 A28 2.19438 -0.00001 0.00235 -0.00071 -0.00085 2.19353 A29 1.92749 -0.00022 -0.00074 0.00003 -0.00207 1.92542 A30 2.07400 0.00023 0.00053 0.00087 -0.00105 2.07295 A31 1.89785 0.00000 -0.00011 -0.00067 -0.00079 1.89706 A32 1.90861 -0.00003 -0.00044 0.00053 0.00009 1.90870 A33 1.95318 0.00001 0.00012 0.00041 0.00053 1.95371 A34 1.90412 0.00003 0.00084 -0.00038 0.00045 1.90457 A35 1.89857 0.00000 0.00010 0.00006 0.00016 1.89873 A36 1.90099 -0.00002 -0.00047 0.00003 -0.00044 1.90055 A37 1.76664 -0.00003 -0.00140 0.00086 -0.00122 1.76542 A38 1.94245 -0.00004 -0.00127 0.00044 -0.00058 1.94187 A39 1.94152 0.00005 0.00063 0.00027 0.00104 1.94256 A40 1.94506 0.00004 0.00064 -0.00125 -0.00050 1.94455 A41 1.97285 -0.00000 0.00084 0.00005 0.00114 1.97398 A42 1.89403 -0.00002 0.00046 -0.00029 0.00006 1.89410 A43 1.87786 0.00001 0.00124 -0.00143 -0.00019 1.87767 A44 1.93027 0.00007 0.00215 -0.00194 0.00022 1.93049 A45 1.95026 -0.00010 -0.00202 0.00175 -0.00028 1.94998 A46 1.89079 -0.00011 -0.00016 -0.00144 -0.00159 1.88920 A47 1.89677 0.00005 -0.00113 0.00149 0.00035 1.89712 A48 1.91627 0.00009 -0.00006 0.00148 0.00141 1.91768 A49 1.77882 0.00004 -0.00030 -0.00071 -0.00087 1.77794 A50 1.93681 -0.00000 -0.00046 0.00007 -0.00037 1.93644 A51 1.93372 -0.00002 0.00115 -0.00029 0.00074 1.93446 A52 1.94585 -0.00010 0.00023 -0.00096 -0.00079 1.94506 A53 1.97332 0.00006 -0.00057 0.00136 0.00076 1.97408 A54 1.89417 0.00003 -0.00003 0.00047 0.00046 1.89463 D1 3.10296 0.00001 0.00007 0.00067 0.00075 3.10370 D2 1.01209 0.00002 0.00014 0.00072 0.00086 1.01295 D3 -1.10343 0.00002 0.00018 0.00071 0.00089 -1.10254 D4 -3.05650 -0.00008 -0.00161 -0.00259 -0.00419 -3.06069 D5 -0.75376 -0.00009 -0.00193 -0.00218 -0.00411 -0.75788 D6 1.33145 -0.00017 -0.00196 -0.00263 -0.00459 1.32685 D7 1.37628 -0.00009 0.00775 -0.00205 0.00570 1.38197 D8 -0.84504 0.00002 0.00977 -0.00328 0.00649 -0.83855 D9 -3.01958 -0.00017 0.00798 -0.00298 0.00499 -3.01459 D10 1.09247 -0.00007 -0.00109 -0.00030 -0.00139 1.09108 D11 -0.79634 0.00010 -0.00027 -0.00057 -0.00083 -0.79717 D12 -3.07846 -0.00014 -0.00231 -0.00010 -0.00241 -3.08088 D13 3.11317 -0.00022 -0.00768 0.00034 -0.00733 3.10584 D14 -0.02251 -0.00029 -0.00835 -0.00133 -0.00969 -0.03220 D15 -0.86331 -0.00003 0.00067 -0.00095 -0.00029 -0.86360 D16 1.25797 -0.00002 0.00054 -0.00077 -0.00023 1.25774 D17 -2.94505 -0.00003 0.00050 -0.00103 -0.00052 -2.94557 D18 -0.31488 -0.00005 0.00147 -0.00150 -0.00005 -0.31493 D19 -2.94639 0.00003 0.00244 0.00010 0.00247 -2.94392 D20 2.82205 0.00001 0.00201 -0.00018 0.00181 2.82386 D21 0.19055 0.00009 0.00298 0.00142 0.00433 0.19487 D22 -0.30688 0.00000 -0.00716 0.00085 -0.00623 -0.31311 D23 -3.00204 -0.00005 0.00354 0.00015 0.00353 -2.99851 D24 2.84006 -0.00007 -0.00776 -0.00066 -0.00836 2.83170 D25 0.14490 -0.00012 0.00293 -0.00136 0.00140 0.14630 D26 2.79781 0.00003 0.00395 0.00238 0.00639 2.80419 D27 0.72024 0.00000 0.00327 0.00293 0.00625 0.72649 D28 -1.38769 0.00004 0.00408 0.00227 0.00640 -1.38130 D29 -0.90086 -0.00001 0.00305 0.00042 0.00342 -0.89744 D30 -2.97843 -0.00004 0.00236 0.00097 0.00328 -2.97515 D31 1.19682 0.00000 0.00318 0.00031 0.00343 1.20026 D32 -0.41851 -0.00005 -0.00703 -0.00117 -0.00804 -0.42656 D33 1.64991 -0.00004 -0.00764 -0.00196 -0.00955 1.64036 D34 -2.51884 -0.00006 -0.00752 -0.00184 -0.00915 -2.52799 D35 -3.06048 -0.00006 -0.00657 0.00053 -0.00604 -3.06652 D36 -0.99206 -0.00005 -0.00718 -0.00025 -0.00755 -0.99961 D37 1.12239 -0.00006 -0.00706 -0.00013 -0.00715 1.11523 D38 2.97162 -0.00006 -0.00197 -0.00227 -0.00441 2.96720 D39 0.90961 0.00003 -0.00375 0.00141 -0.00250 0.90711 D40 -1.23084 -0.00006 -0.00378 -0.00032 -0.00427 -1.23511 D41 -0.65003 -0.00011 -0.01355 -0.00175 -0.01514 -0.66516 D42 -2.71203 -0.00002 -0.01533 0.00193 -0.01322 -2.72526 D43 1.43071 -0.00011 -0.01536 0.00019 -0.01499 1.41572 D44 -0.39258 0.00009 -0.00722 0.00083 -0.00627 -0.39885 D45 1.68098 -0.00001 -0.00735 -0.00066 -0.00784 1.67314 D46 -2.49672 0.00001 -0.00693 -0.00022 -0.00701 -2.50374 D47 -3.12256 0.00010 0.00216 0.00062 0.00264 -3.11992 D48 -1.04900 0.00000 0.00203 -0.00086 0.00107 -1.04793 D49 1.05648 0.00002 0.00245 -0.00042 0.00190 1.05838 D50 0.46553 -0.00001 0.00807 0.00024 0.00845 0.47398 D51 -1.60160 0.00002 0.00868 0.00100 0.00974 -1.59187 D52 2.54179 0.00001 0.00898 0.00011 0.00917 2.55096 D53 -1.60101 0.00003 0.01007 -0.00019 0.01002 -1.59099 D54 2.61505 0.00006 0.01068 0.00057 0.01130 2.62635 D55 0.47525 0.00005 0.01098 -0.00032 0.01074 0.48599 D56 2.54350 0.00002 0.00837 0.00109 0.00948 2.55298 D57 0.47637 0.00005 0.00898 0.00185 0.01076 0.48713 D58 -1.66342 0.00005 0.00928 0.00096 0.01020 -1.65323 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.034924 0.001800 NO RMS Displacement 0.009175 0.001200 NO Predicted change in Energy=-5.584204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411815 -0.371774 0.584915 2 1 0 0.726458 -0.940871 1.196083 3 1 0 0.929530 0.525287 0.223366 4 1 0 2.278122 -0.098730 1.174847 5 8 0 1.786331 -1.205368 -0.495663 6 15 0 2.767010 -0.635670 -1.628356 7 7 0 2.834997 -1.831764 -2.711528 8 8 0 2.422515 0.718998 -2.042493 9 8 0 4.192029 -0.658267 -0.931959 10 6 0 4.818589 -1.841687 -0.492560 11 1 0 4.144312 -2.441708 0.105544 12 1 0 5.160908 -2.420962 -1.338135 13 1 0 5.663532 -1.541528 0.110019 14 6 0 2.061322 -2.235740 -3.647559 15 7 0 2.423301 -3.283077 -4.444721 16 7 0 0.841050 -1.799375 -4.057152 17 6 0 3.790291 -3.731764 -4.547157 18 6 0 1.535480 -3.389798 -5.579892 19 6 0 -0.062562 -0.967992 -3.285805 20 6 0 0.284955 -2.708927 -5.040702 21 1 0 3.795720 -4.742219 -4.937697 22 1 0 4.241242 -3.729082 -3.568981 23 1 0 4.377819 -3.097652 -5.207666 24 1 0 1.934522 -2.861380 -6.444295 25 1 0 1.371084 -4.423909 -5.854704 26 1 0 -0.859063 -0.650579 -3.946349 27 1 0 0.445459 -0.090229 -2.924315 28 1 0 -0.497417 -1.512450 -2.452520 29 1 0 -0.387366 -3.425081 -4.572158 30 1 0 -0.263987 -2.166700 -5.799407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080330 0.000000 3 H 1.080756 1.771168 0.000000 4 H 1.083079 1.765592 1.764486 0.000000 5 O 1.415199 2.013776 2.060650 2.063276 0.000000 6 P 2.608594 3.497779 2.855351 2.895732 1.602898 7 N 3.876022 4.528692 4.219016 4.291552 2.530243 8 O 3.019035 4.014991 2.720413 3.322771 2.549628 9 O 3.180027 4.076593 3.657796 2.900819 2.505406 10 C 3.863638 4.517579 4.608676 3.503158 3.098306 11 H 3.461353 3.888896 4.376273 3.180506 2.729480 12 H 4.685401 5.317638 5.387321 4.474181 3.684453 13 H 4.435194 5.090680 5.166754 3.830996 3.938596 14 C 4.670125 5.188393 4.887565 5.279149 3.327422 15 N 5.898815 6.339075 6.206934 6.460703 4.507512 16 N 4.890051 5.324156 4.871829 5.686051 3.732372 17 C 6.579122 7.082441 7.004594 6.944561 5.178141 18 C 6.865028 7.250214 7.026584 7.550440 5.539318 19 C 4.184702 4.550891 3.940610 5.111930 3.355539 20 C 6.195132 6.497571 6.211766 7.029857 5.017190 21 H 7.435256 7.841803 7.911905 7.824851 6.023174 22 H 6.044173 6.544744 6.591585 6.287862 4.673437 23 H 7.055606 7.680635 7.383258 7.357903 5.700836 24 H 7.475369 7.970141 7.545676 8.111820 6.176614 25 H 7.608557 7.890545 7.850634 8.303281 6.265042 26 H 5.076118 5.389133 4.687031 6.031013 4.383280 27 H 3.650726 4.216661 3.243621 4.490195 2.989954 28 H 3.764614 3.890614 3.653617 4.781214 3.023093 29 H 6.257406 6.378441 6.351116 7.155243 5.125417 30 H 6.840295 7.170811 6.704109 7.705780 5.766946 6 7 8 9 10 6 P 0.000000 7 N 1.615092 0.000000 8 O 1.457845 2.669107 0.000000 9 O 1.586241 2.526954 2.502264 0.000000 10 C 2.636946 2.976331 3.834132 1.409302 0.000000 11 H 2.857472 3.165790 4.191504 2.063820 1.082776 12 H 3.000373 2.764637 4.225430 2.052023 1.080620 13 H 3.497481 4.005742 4.499720 2.007782 1.080336 14 C 2.671217 1.279815 3.381889 3.795105 4.208541 15 N 3.880568 2.297774 4.667687 4.728375 4.840928 16 N 3.310978 2.405739 3.591947 4.722078 5.341247 17 C 4.376334 2.809292 5.287101 4.762084 4.590157 18 C 4.971571 3.513365 5.493835 6.010142 6.249512 19 C 3.296065 3.077620 3.250748 4.872172 5.691325 20 C 4.701392 3.563311 5.030814 6.029279 6.480087 21 H 5.373428 3.788083 6.331887 5.734254 5.405422 22 H 3.938094 2.512483 5.042157 4.047989 3.655127 23 H 4.633306 3.195854 5.329948 4.926134 4.899383 24 H 5.370296 3.975490 5.695007 6.351055 6.691842 25 H 5.844773 4.329182 6.487523 6.809641 6.877917 26 H 4.303686 4.070143 4.033505 5.882189 6.751528 27 H 2.714150 2.964476 2.311106 4.281231 5.301443 28 H 3.479147 3.357682 3.697767 5.003263 5.675364 29 H 5.137788 4.047744 5.609637 6.471257 6.800898 30 H 5.378537 4.387584 5.446004 6.769307 7.355327 11 12 13 14 15 11 H 0.000000 12 H 1.765816 0.000000 13 H 1.765891 1.767254 0.000000 14 C 4.297331 3.869777 5.251404 0.000000 15 N 4.937073 4.229493 5.854720 1.365067 0.000000 16 N 5.352772 5.142041 6.378725 1.359134 2.203429 17 C 4.841199 3.727548 5.476811 2.456969 1.442385 18 C 6.326853 5.663468 7.268563 2.311335 1.445070 19 C 5.600971 5.761004 6.681969 2.499787 3.589181 20 C 6.438159 6.129179 7.538026 2.306563 2.292894 21 H 5.554111 4.495422 6.261995 3.309838 2.062924 22 H 3.894723 2.744747 4.510360 2.643539 2.066580 23 H 5.358637 4.005547 5.687914 2.922838 2.106326 24 H 6.925293 6.056104 7.655492 2.868664 2.101197 25 H 6.866183 6.226873 7.893741 3.183708 2.096833 26 H 6.682795 6.795372 7.732539 3.336265 4.237019 27 H 5.328322 5.493973 6.208199 2.781603 4.051885 28 H 5.380786 5.838140 6.672686 2.915204 3.954058 29 H 6.586655 6.500038 7.879335 2.874976 2.817135 30 H 7.374089 7.028306 8.393310 3.168956 3.209827 16 17 18 19 20 16 N 0.000000 17 C 3.559811 0.000000 18 C 2.308770 2.503528 0.000000 19 C 1.450065 4.906518 3.698881 0.000000 20 C 1.450482 3.684720 1.522539 2.496255 0.000000 21 H 4.262132 1.083314 2.711114 5.644455 4.058369 22 H 3.939973 1.077122 3.388219 5.121185 4.342682 23 H 3.939282 1.087915 2.881456 5.286396 4.114671 24 H 2.832312 2.792951 1.088877 4.189191 2.171264 25 H 3.224951 2.835719 1.082559 4.538496 2.187108 26 H 2.054846 5.609917 3.988185 1.082351 2.596764 27 H 2.088299 5.204066 4.373488 1.076674 3.370821 28 H 2.109185 5.262822 4.175831 1.086230 2.956746 29 H 2.101703 4.188973 2.171200 2.792398 1.088313 30 H 2.095588 4.522690 2.186833 2.792073 1.082119 21 22 23 24 25 21 H 0.000000 22 H 1.760205 0.000000 23 H 1.765311 1.761433 0.000000 24 H 3.044905 3.786990 2.748594 0.000000 25 H 2.611720 3.734316 3.349338 1.762548 0.000000 26 H 6.276249 5.969314 5.916420 4.351034 4.780523 27 H 6.076099 5.297624 5.451765 4.720895 5.312697 28 H 5.919336 5.349283 5.819933 4.864998 4.852087 29 H 4.400759 4.745818 4.818512 3.035427 2.394729 30 H 4.884369 5.264307 4.771079 2.394140 2.787743 26 27 28 29 30 26 H 0.000000 27 H 1.749378 0.000000 28 H 1.762139 1.770400 0.000000 29 H 2.883053 3.811853 2.857120 0.000000 30 H 2.467096 3.616795 3.418214 1.762068 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.056027 1.471011 0.980333 2 1 0 3.136313 1.874479 1.979274 3 1 0 3.028727 2.273565 0.257010 4 1 0 3.910792 0.837162 0.778661 5 8 0 1.856863 0.720758 0.936571 6 15 0 1.411183 0.025277 -0.437095 7 7 0 -0.035885 -0.604780 -0.094248 8 8 0 1.583496 0.897880 -1.592164 9 8 0 2.369742 -1.234026 -0.544252 10 6 0 2.371244 -2.285924 0.393638 11 1 0 2.429290 -1.906402 1.406059 12 1 0 1.479070 -2.885987 0.285523 13 1 0 3.243448 -2.888220 0.184768 14 6 0 -1.220117 -0.128066 -0.003340 15 7 0 -2.278619 -0.944800 0.272213 16 7 0 -1.692572 1.139053 -0.139135 17 6 0 -2.208602 -2.375076 0.099342 18 6 0 -3.527326 -0.247278 0.066249 19 6 0 -0.897231 2.349778 -0.073826 20 6 0 -3.089514 1.199764 0.246566 21 1 0 -2.998599 -2.834231 0.681279 22 1 0 -1.256122 -2.731447 0.454273 23 1 0 -2.327157 -2.664863 -0.942544 24 1 0 -3.917154 -0.422849 -0.935180 25 1 0 -4.274478 -0.557753 0.785487 26 1 0 -1.525302 3.171208 -0.393615 27 1 0 -0.056630 2.287603 -0.743716 28 1 0 -0.550625 2.549171 0.936126 29 1 0 -3.193946 1.521078 1.281108 30 1 0 -3.633539 1.889871 -0.384915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0164944 0.4543120 0.3554592 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.7093265512 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000149 -0.000116 0.000016 Ang= 0.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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) = -1003.12698175 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000122465 -0.000072307 0.000002659 2 1 -0.000001502 0.000002569 0.000004271 3 1 -0.000021193 0.000012896 -0.000001643 4 1 0.000013743 0.000002028 -0.000005384 5 8 -0.000166487 -0.000014760 -0.000124514 6 15 0.000134274 0.000180454 0.000205344 7 7 -0.000244762 -0.000076100 -0.000025889 8 8 -0.000093186 -0.000000866 -0.000127253 9 8 -0.000008399 0.000056910 0.000066338 10 6 0.000072422 -0.000037120 0.000006056 11 1 -0.000009293 0.000033444 0.000006054 12 1 -0.000013674 -0.000010157 0.000009315 13 1 0.000003145 -0.000004601 -0.000004582 14 6 0.000354393 -0.000091578 0.000021105 15 7 -0.000049096 0.000029364 -0.000010045 16 7 -0.000290412 -0.000042579 -0.000007122 17 6 0.000060341 0.000005355 -0.000052514 18 6 -0.000028230 -0.000119865 -0.000059610 19 6 0.000065105 0.000040723 0.000232068 20 6 -0.000061418 -0.000058759 -0.000219425 21 1 0.000051629 -0.000003837 0.000016232 22 1 0.000003059 -0.000003285 0.000021770 23 1 -0.000045843 -0.000001508 0.000023020 24 1 0.000013957 0.000020557 0.000006801 25 1 -0.000008180 -0.000011224 0.000003682 26 1 0.000001238 0.000090319 -0.000024443 27 1 0.000040199 0.000005751 0.000032305 28 1 0.000043262 0.000017138 -0.000039153 29 1 0.000048491 0.000023093 0.000016231 30 1 0.000013952 0.000027943 0.000028324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354393 RMS 0.000085367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443377 RMS 0.000088843 Search for a local minimum. Step number 34 out of a maximum of 152 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 30 31 32 33 34 DE= -1.07D-05 DEPred=-5.58D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 4.2716D+00 1.5847D-01 Trust test= 1.91D+00 RLast= 5.28D-02 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00175 0.00303 0.00569 0.00598 0.00988 Eigenvalues --- 0.01211 0.01761 0.01787 0.01893 0.02045 Eigenvalues --- 0.02417 0.03722 0.04569 0.04824 0.05130 Eigenvalues --- 0.05651 0.06098 0.07341 0.07683 0.08021 Eigenvalues --- 0.08086 0.08389 0.08449 0.08778 0.10345 Eigenvalues --- 0.10366 0.10675 0.10735 0.10788 0.14842 Eigenvalues --- 0.15459 0.15802 0.15960 0.15989 0.15998 Eigenvalues --- 0.16023 0.16056 0.16101 0.16122 0.16257 Eigenvalues --- 0.16415 0.17143 0.17327 0.18326 0.19556 Eigenvalues --- 0.21482 0.22896 0.23555 0.24083 0.24927 Eigenvalues --- 0.25390 0.25546 0.25789 0.28220 0.31309 Eigenvalues --- 0.32036 0.33549 0.33657 0.33785 0.33820 Eigenvalues --- 0.33916 0.34002 0.34081 0.34142 0.34283 Eigenvalues --- 0.34746 0.35062 0.35164 0.35302 0.35651 Eigenvalues --- 0.36627 0.39341 0.41019 0.43129 0.43384 Eigenvalues --- 0.44259 0.46962 0.47600 0.48632 0.52621 Eigenvalues --- 0.69851 0.81020 0.86626 1.24511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 RFO step: Lambda=-7.91418242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17739 0.25041 -0.27360 -0.14137 -0.09329 RFO-DIIS coefs: 0.21004 -0.12959 Iteration 1 RMS(Cart)= 0.00468866 RMS(Int)= 0.00003969 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00000 -0.00002 0.00003 0.00001 2.04153 R2 2.04233 0.00002 0.00014 -0.00003 0.00012 2.04245 R3 2.04672 0.00001 0.00003 -0.00001 0.00002 2.04674 R4 2.67434 -0.00006 -0.00044 0.00016 -0.00028 2.67406 R5 3.02904 -0.00003 0.00107 -0.00080 0.00028 3.02932 R6 3.05208 0.00013 -0.00068 0.00041 -0.00026 3.05182 R7 2.75493 0.00006 0.00016 -0.00015 0.00001 2.75494 R8 2.99756 0.00008 0.00080 -0.00056 0.00024 2.99780 R9 2.41850 -0.00010 0.00011 0.00003 0.00014 2.41864 R10 2.66319 0.00004 0.00013 0.00001 0.00015 2.66334 R11 2.04615 -0.00001 -0.00002 0.00000 -0.00002 2.04613 R12 2.04207 -0.00001 0.00004 -0.00006 -0.00002 2.04205 R13 2.04154 -0.00000 0.00002 -0.00003 -0.00001 2.04153 R14 2.57960 -0.00000 -0.00038 0.00037 -0.00002 2.57959 R15 2.56839 0.00002 -0.00096 0.00060 -0.00031 2.56808 R16 2.72571 0.00007 0.00034 -0.00015 0.00019 2.72590 R17 2.73079 0.00014 0.00074 -0.00023 0.00046 2.73125 R18 2.74023 0.00010 -0.00019 0.00024 0.00005 2.74028 R19 2.74101 0.00014 -0.00054 0.00063 0.00012 2.74113 R20 2.04717 -0.00000 -0.00017 0.00014 -0.00003 2.04714 R21 2.03547 0.00002 -0.00020 0.00019 -0.00001 2.03545 R22 2.05586 -0.00004 0.00007 -0.00010 -0.00003 2.05583 R23 2.87718 0.00011 -0.00031 0.00044 0.00011 2.87729 R24 2.05768 0.00001 -0.00003 0.00005 0.00002 2.05770 R25 2.04574 0.00001 -0.00026 0.00023 -0.00003 2.04571 R26 2.04535 0.00004 -0.00007 0.00014 0.00006 2.04541 R27 2.03462 0.00003 -0.00008 0.00004 -0.00004 2.03458 R28 2.05268 -0.00006 0.00005 -0.00022 -0.00016 2.05252 R29 2.05661 -0.00004 0.00018 -0.00024 -0.00006 2.05655 R30 2.04491 -0.00001 -0.00003 0.00000 -0.00003 2.04488 A1 1.92133 -0.00001 -0.00040 0.00018 -0.00022 1.92111 A2 1.90931 0.00000 -0.00006 0.00007 0.00002 1.90933 A3 1.86456 0.00001 0.00029 -0.00014 0.00015 1.86471 A4 1.90699 0.00000 -0.00021 0.00022 0.00001 1.90700 A5 1.93005 0.00001 0.00021 -0.00014 0.00007 1.93012 A6 1.93127 -0.00002 0.00018 -0.00021 -0.00002 1.93124 A7 2.08533 -0.00007 -0.00015 -0.00016 -0.00031 2.08502 A8 1.80952 -0.00014 -0.00101 0.00042 -0.00059 1.80894 A9 1.96756 0.00006 -0.00029 0.00039 0.00010 1.96765 A10 1.80733 0.00002 -0.00028 0.00024 -0.00004 1.80728 A11 2.10318 -0.00012 0.00108 -0.00136 -0.00028 2.10290 A12 1.81942 0.00016 0.00061 0.00014 0.00075 1.82017 A13 1.92862 0.00003 -0.00026 0.00036 0.00011 1.92873 A14 2.34454 -0.00036 -0.00292 0.00185 -0.00107 2.34347 A15 2.15106 0.00006 -0.00130 0.00097 -0.00032 2.15074 A16 1.93981 -0.00005 0.00016 -0.00042 -0.00026 1.93955 A17 1.92517 0.00002 0.00034 -0.00015 0.00020 1.92537 A18 1.86326 0.00001 -0.00004 0.00007 0.00003 1.86329 A19 1.90969 0.00001 -0.00038 0.00029 -0.00009 1.90960 A20 1.91018 0.00000 0.00007 0.00001 0.00008 1.91026 A21 1.91519 0.00000 -0.00014 0.00019 0.00006 1.91525 A22 2.10480 0.00038 0.00075 -0.00031 0.00043 2.10523 A23 2.29405 -0.00044 -0.00105 0.00053 -0.00053 2.29352 A24 1.88433 0.00007 0.00032 -0.00022 0.00010 1.88443 A25 2.13111 -0.00005 -0.00019 -0.00031 -0.00044 2.13068 A26 1.93102 -0.00002 -0.00034 0.00024 -0.00014 1.93088 A27 2.09844 0.00007 -0.00107 0.00023 -0.00076 2.09769 A28 2.19353 -0.00036 0.00167 -0.00085 0.00055 2.19408 A29 1.92542 -0.00001 0.00052 0.00020 0.00056 1.92598 A30 2.07295 0.00038 0.00043 0.00115 0.00134 2.07429 A31 1.89706 0.00009 0.00002 0.00039 0.00041 1.89747 A32 1.90870 -0.00001 -0.00018 0.00000 -0.00017 1.90853 A33 1.95371 -0.00006 -0.00036 -0.00007 -0.00042 1.95329 A34 1.90457 -0.00003 0.00066 -0.00054 0.00013 1.90470 A35 1.89873 -0.00000 0.00015 -0.00007 0.00007 1.89880 A36 1.90055 0.00002 -0.00027 0.00027 -0.00000 1.90055 A37 1.76542 0.00001 0.00005 0.00038 0.00031 1.76573 A38 1.94187 -0.00002 -0.00054 0.00014 -0.00037 1.94150 A39 1.94256 0.00001 -0.00011 0.00010 0.00003 1.94259 A40 1.94455 -0.00002 0.00048 -0.00053 -0.00003 1.94452 A41 1.97398 0.00002 0.00006 -0.00003 0.00007 1.97405 A42 1.89410 0.00001 0.00005 -0.00003 -0.00000 1.89410 A43 1.87767 0.00006 0.00058 -0.00039 0.00018 1.87786 A44 1.93049 -0.00004 0.00093 -0.00099 -0.00006 1.93043 A45 1.94998 -0.00002 -0.00088 0.00072 -0.00017 1.94981 A46 1.88920 -0.00002 0.00006 -0.00066 -0.00060 1.88860 A47 1.89712 0.00003 -0.00046 0.00083 0.00037 1.89748 A48 1.91768 0.00000 -0.00020 0.00046 0.00026 1.91794 A49 1.77794 -0.00002 0.00025 -0.00021 0.00001 1.77796 A50 1.93644 -0.00001 0.00016 -0.00032 -0.00016 1.93628 A51 1.93446 -0.00001 0.00051 -0.00055 -0.00002 1.93444 A52 1.94506 -0.00004 0.00001 -0.00007 -0.00004 1.94502 A53 1.97408 0.00006 -0.00051 0.00068 0.00017 1.97425 A54 1.89463 0.00001 -0.00037 0.00040 0.00002 1.89465 D1 3.10370 0.00001 0.00044 0.00064 0.00109 3.10479 D2 1.01295 0.00001 0.00064 0.00058 0.00122 1.01417 D3 -1.10254 0.00001 0.00065 0.00053 0.00118 -1.10136 D4 -3.06069 0.00004 -0.00799 -0.00008 -0.00806 -3.06875 D5 -0.75788 -0.00019 -0.00758 -0.00123 -0.00881 -0.76669 D6 1.32685 -0.00010 -0.00821 -0.00045 -0.00867 1.31819 D7 1.38197 -0.00003 -0.00221 0.00035 -0.00185 1.38012 D8 -0.83855 0.00010 -0.00169 0.00045 -0.00124 -0.83979 D9 -3.01459 -0.00001 -0.00266 0.00081 -0.00185 -3.01644 D10 1.09108 -0.00009 -0.00025 -0.00062 -0.00087 1.09020 D11 -0.79717 -0.00000 0.00073 -0.00121 -0.00048 -0.79765 D12 -3.08088 0.00001 -0.00089 0.00016 -0.00073 -3.08161 D13 3.10584 -0.00005 -0.00221 -0.00021 -0.00242 3.10342 D14 -0.03220 -0.00002 -0.00193 -0.00054 -0.00247 -0.03467 D15 -0.86360 -0.00003 -0.00274 -0.00059 -0.00334 -0.86693 D16 1.25774 -0.00004 -0.00289 -0.00061 -0.00350 1.25424 D17 -2.94557 -0.00001 -0.00289 -0.00042 -0.00330 -2.94888 D18 -0.31493 0.00003 -0.00190 -0.00004 -0.00196 -0.31689 D19 -2.94392 0.00003 0.00126 -0.00045 0.00081 -2.94311 D20 2.82386 -0.00000 -0.00212 0.00022 -0.00191 2.82195 D21 0.19487 -0.00000 0.00104 -0.00019 0.00085 0.19573 D22 -0.31311 0.00009 0.00272 0.00156 0.00430 -0.30881 D23 -2.99851 -0.00005 -0.00185 0.00005 -0.00184 -3.00035 D24 2.83170 0.00012 0.00296 0.00127 0.00425 2.83595 D25 0.14630 -0.00002 -0.00161 -0.00025 -0.00189 0.14441 D26 2.80419 0.00001 -0.00403 0.00126 -0.00276 2.80144 D27 0.72649 -0.00000 -0.00474 0.00168 -0.00305 0.72344 D28 -1.38130 0.00003 -0.00405 0.00138 -0.00266 -1.38395 D29 -0.89744 -0.00002 -0.00726 0.00168 -0.00559 -0.90304 D30 -2.97515 -0.00003 -0.00798 0.00210 -0.00589 -2.98103 D31 1.20026 0.00000 -0.00729 0.00181 -0.00549 1.19476 D32 -0.42656 0.00002 -0.00005 0.00045 0.00043 -0.42613 D33 1.64036 -0.00001 0.00028 0.00011 0.00040 1.64075 D34 -2.52799 -0.00001 -0.00011 0.00023 0.00016 -2.52783 D35 -3.06652 0.00006 0.00280 0.00024 0.00303 -3.06349 D36 -0.99961 0.00002 0.00313 -0.00011 0.00300 -0.99661 D37 1.11523 0.00003 0.00274 0.00002 0.00276 1.11799 D38 2.96720 -0.00008 -0.00740 -0.00225 -0.00965 2.95755 D39 0.90711 -0.00006 -0.00834 -0.00067 -0.00900 0.89810 D40 -1.23511 -0.00002 -0.00813 -0.00106 -0.00918 -1.24428 D41 -0.66516 -0.00004 -0.00233 -0.00090 -0.00325 -0.66841 D42 -2.72526 -0.00002 -0.00328 0.00068 -0.00260 -2.72786 D43 1.41572 0.00002 -0.00306 0.00029 -0.00278 1.41294 D44 -0.39885 0.00003 0.00142 0.00065 0.00209 -0.39676 D45 1.67314 -0.00003 0.00164 0.00031 0.00198 1.67513 D46 -2.50374 -0.00003 0.00163 0.00023 0.00189 -2.50184 D47 -3.11992 0.00011 -0.00314 -0.00017 -0.00335 -3.12327 D48 -1.04793 0.00005 -0.00292 -0.00051 -0.00346 -1.05139 D49 1.05838 0.00005 -0.00293 -0.00059 -0.00355 1.05483 D50 0.47398 -0.00003 -0.00085 -0.00066 -0.00151 0.47247 D51 -1.59187 0.00001 -0.00118 -0.00014 -0.00132 -1.59318 D52 2.55096 -0.00003 -0.00033 -0.00111 -0.00144 2.54951 D53 -1.59099 -0.00001 -0.00045 -0.00080 -0.00123 -1.59222 D54 2.62635 0.00003 -0.00078 -0.00028 -0.00104 2.62531 D55 0.48599 -0.00000 0.00007 -0.00125 -0.00117 0.48482 D56 2.55298 -0.00001 -0.00091 -0.00033 -0.00125 2.55173 D57 0.48713 0.00003 -0.00124 0.00019 -0.00106 0.48607 D58 -1.65323 -0.00001 -0.00039 -0.00078 -0.00119 -1.65442 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.014647 0.001800 NO RMS Displacement 0.004688 0.001200 NO Predicted change in Energy=-3.548057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415012 -0.371554 0.584509 2 1 0 0.727397 -0.938692 1.194968 3 1 0 0.937070 0.529421 0.226762 4 1 0 2.283800 -0.105294 1.173911 5 8 0 1.783097 -1.203554 -0.499306 6 15 0 2.766513 -0.635633 -1.630727 7 7 0 2.835376 -1.833357 -2.711832 8 8 0 2.423190 0.718426 -2.047844 9 8 0 4.190047 -0.657505 -0.930985 10 6 0 4.814592 -1.840612 -0.487644 11 1 0 4.139268 -2.436999 0.112892 12 1 0 5.155309 -2.423778 -1.331175 13 1 0 5.660393 -1.539955 0.113474 14 6 0 2.061306 -2.238151 -3.647289 15 7 0 2.423482 -3.284650 -4.445445 16 7 0 0.840142 -1.802972 -4.054931 17 6 0 3.791482 -3.729783 -4.551262 18 6 0 1.534754 -3.391002 -5.580250 19 6 0 -0.061780 -0.968926 -3.284430 20 6 0 0.284150 -2.710820 -5.040205 21 1 0 3.798911 -4.741251 -4.939089 22 1 0 4.245613 -3.722860 -3.574586 23 1 0 4.374651 -3.095480 -5.215417 24 1 0 1.933367 -2.861859 -6.444419 25 1 0 1.370643 -4.424970 -5.855710 26 1 0 -0.854600 -0.645705 -3.946640 27 1 0 0.449380 -0.094380 -2.919647 28 1 0 -0.501633 -1.513225 -2.453782 29 1 0 -0.388262 -3.427644 -4.572895 30 1 0 -0.264669 -2.167235 -5.798005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080333 0.000000 3 H 1.080818 1.771085 0.000000 4 H 1.083089 1.765612 1.764549 0.000000 5 O 1.415050 2.013758 2.060616 2.063137 0.000000 6 P 2.608364 3.497769 2.855605 2.894869 1.603045 7 N 3.875586 4.528475 4.221566 4.288291 2.529666 8 O 3.022211 4.017161 2.723620 3.328310 2.549842 9 O 3.174794 4.072922 3.651169 2.892975 2.505579 10 C 3.855488 4.511076 4.600283 3.489556 3.097731 11 H 3.451095 3.880293 4.366541 3.163126 2.729050 12 H 4.676675 5.309735 5.379785 4.460537 3.681408 13 H 4.428351 5.085823 5.157996 3.818921 3.939808 14 C 4.670117 5.188001 4.891997 5.276603 3.325294 15 N 5.899456 6.339912 6.211769 6.457939 4.507002 16 N 4.889154 5.321759 4.876715 5.683928 3.727054 17 C 6.580385 7.085052 7.008424 6.941731 5.180134 18 C 6.865541 7.250464 7.031951 7.548221 5.537381 19 C 4.184072 4.548485 3.946038 5.111204 3.348960 20 C 6.195839 6.497252 6.218232 7.028698 5.013826 21 H 7.435547 7.843488 7.915563 7.820257 6.024158 22 H 6.044967 6.548135 6.593830 6.283607 4.676348 23 H 7.058214 7.684220 7.387434 7.357743 5.704142 24 H 7.475034 7.969514 7.549705 8.109278 6.173890 25 H 7.609768 7.891765 7.856873 8.301146 6.264080 26 H 5.075195 5.387456 4.691299 6.030061 4.376385 27 H 3.645323 4.209538 3.244513 4.485803 2.977771 28 H 3.769370 3.892810 3.664367 4.785505 3.022559 29 H 6.260216 6.380268 6.360156 7.155676 5.124012 30 H 6.839757 7.169043 6.709243 7.704148 5.761790 6 7 8 9 10 6 P 0.000000 7 N 1.614953 0.000000 8 O 1.457853 2.668777 0.000000 9 O 1.586369 2.527683 2.502468 0.000000 10 C 2.636899 2.977308 3.834280 1.409379 0.000000 11 H 2.858248 3.169162 4.191707 2.063700 1.082767 12 H 2.998922 2.763494 4.225107 2.052218 1.080609 13 H 3.497795 4.006140 4.500118 2.007866 1.080332 14 C 2.670561 1.279891 3.380906 3.795824 4.209747 15 N 3.880412 2.298113 4.666166 4.730124 4.844259 16 N 3.309131 2.405367 3.590527 4.721546 5.340712 17 C 4.376511 2.809640 5.284495 4.764887 4.596598 18 C 4.970716 3.513644 5.491321 6.011510 6.252654 19 C 3.293183 3.077112 3.248287 4.869673 5.688660 20 C 4.700326 3.563708 5.028861 6.029745 6.481356 21 H 5.372821 3.787469 6.329295 5.735404 5.409314 22 H 3.936660 2.510644 5.037578 4.048224 3.660029 23 H 4.635403 3.198478 5.328002 4.932966 4.911220 24 H 5.368597 3.975379 5.691066 6.352143 6.695339 25 H 5.844485 4.329650 6.485539 6.811442 6.881557 26 H 4.298373 4.068315 4.026187 5.877310 6.747754 27 H 2.706174 2.959764 2.305780 4.273696 5.293301 28 H 3.482580 3.362247 3.701302 5.006299 5.677599 29 H 5.138510 4.049339 5.609817 6.472874 6.802767 30 H 5.375878 4.387050 5.441996 6.768431 7.355644 11 12 13 14 15 11 H 0.000000 12 H 1.765742 0.000000 13 H 1.765930 1.767276 0.000000 14 C 4.300747 3.869327 5.252069 0.000000 15 N 4.943771 4.231153 5.857072 1.365059 0.000000 16 N 5.353220 5.140516 6.378055 1.358968 2.203369 17 C 4.852482 3.732912 5.481600 2.456755 1.442486 18 C 6.332889 5.665560 7.270884 2.311420 1.445313 19 C 5.598735 5.757587 6.679452 2.500019 3.589855 20 C 6.441376 6.129232 7.538920 2.306928 2.293417 21 H 5.563087 4.497504 6.264328 3.309612 2.063292 22 H 3.906693 2.747372 4.513144 2.642128 2.066539 23 H 5.374001 4.018450 5.698234 2.923287 2.106111 24 H 6.931438 6.059544 7.657944 2.868678 2.101157 25 H 6.873248 6.228955 7.896608 3.183759 2.097057 26 H 6.680363 6.791259 7.728475 3.335866 4.237765 27 H 5.319721 5.485900 6.200336 2.779122 4.050057 28 H 5.383227 5.838694 6.675483 2.918670 3.957394 29 H 6.590638 6.499821 7.881094 2.876113 2.818261 30 H 7.376051 7.028124 8.393176 3.168717 3.210014 16 17 18 19 20 16 N 0.000000 17 C 3.559404 0.000000 18 C 2.308880 2.503280 0.000000 19 C 1.450092 4.906610 3.699482 0.000000 20 C 1.450545 3.684933 1.522599 2.497320 0.000000 21 H 4.262573 1.083297 2.713055 5.645641 4.060347 22 H 3.938773 1.077116 3.388447 5.120740 4.343438 23 H 3.938282 1.087901 2.878446 5.285155 4.112282 24 H 2.833026 2.791044 1.088886 4.189192 2.171300 25 H 3.224765 2.836430 1.082543 4.539555 2.187196 26 H 2.055029 5.609205 3.989279 1.082385 2.599487 27 H 2.088265 5.200766 4.373164 1.076652 3.371917 28 H 2.109027 5.267200 4.177048 1.086144 2.956565 29 H 2.101624 4.190706 2.171197 2.795001 1.088280 30 H 2.095615 4.521978 2.186995 2.791983 1.082103 21 22 23 24 25 21 H 0.000000 22 H 1.760264 0.000000 23 H 1.765332 1.761415 0.000000 24 H 3.046044 3.784672 2.743154 0.000000 25 H 2.614711 3.736567 3.346877 1.762542 0.000000 26 H 6.278026 5.968205 5.912382 4.350057 4.783210 27 H 6.073789 5.292088 5.448387 4.720717 5.312551 28 H 5.923815 5.354908 5.823085 4.865514 4.853534 29 H 4.403643 4.749375 4.817521 3.035239 2.394581 30 H 4.886305 5.263668 4.767005 2.394100 2.788358 26 27 28 29 30 26 H 0.000000 27 H 1.749010 0.000000 28 H 1.762328 1.770473 0.000000 29 H 2.889438 3.813859 2.858059 0.000000 30 H 2.467919 3.618222 3.415803 1.762044 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.057690 1.467494 0.978700 2 1 0 3.137672 1.874042 1.976418 3 1 0 3.036841 2.267822 0.252611 4 1 0 3.909425 0.828182 0.781445 5 8 0 1.854602 0.723872 0.934277 6 15 0 1.409875 0.024984 -0.438140 7 7 0 -0.036151 -0.605979 -0.093225 8 8 0 1.580039 0.895773 -1.594905 9 8 0 2.370888 -1.232787 -0.543174 10 6 0 2.374974 -2.282292 0.397501 11 1 0 2.436462 -1.899893 1.408626 12 1 0 1.482197 -2.882269 0.294104 13 1 0 3.246247 -2.885509 0.187430 14 6 0 -1.220250 -0.128891 -0.001490 15 7 0 -2.279414 -0.945135 0.272925 16 7 0 -1.691466 1.138711 -0.135413 17 6 0 -2.210758 -2.375026 0.095547 18 6 0 -3.527673 -0.246336 0.066865 19 6 0 -0.894869 2.348819 -0.073438 20 6 0 -3.089097 1.200453 0.247861 21 1 0 -2.998564 -2.835919 0.679046 22 1 0 -1.256920 -2.732678 0.445485 23 1 0 -2.333448 -2.661224 -0.946838 24 1 0 -3.917028 -0.421353 -0.934856 25 1 0 -4.275394 -0.556648 0.785558 26 1 0 -1.520491 3.169429 -0.400170 27 1 0 -0.052049 2.282194 -0.740068 28 1 0 -0.551803 2.552825 0.936708 29 1 0 -3.194928 1.521798 1.282216 30 1 0 -3.631450 1.891060 -0.384485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0173850 0.4542057 0.3555376 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.8029274853 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000140 -0.000091 0.000037 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) = -1003.12698532 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000038391 -0.000004298 0.000040925 2 1 -0.000000496 0.000002276 0.000007879 3 1 -0.000010211 0.000002033 -0.000001110 4 1 0.000000082 0.000007306 0.000001057 5 8 0.000006184 0.000010845 -0.000088687 6 15 0.000087417 0.000082205 0.000330521 7 7 -0.000124426 -0.000107362 -0.000115897 8 8 -0.000004632 0.000036261 -0.000075327 9 8 -0.000075856 -0.000005390 -0.000019802 10 6 0.000049111 -0.000024955 0.000005165 11 1 -0.000001562 0.000014493 0.000014638 12 1 -0.000012854 0.000000239 -0.000001324 13 1 -0.000003072 0.000003693 -0.000006975 14 6 0.000194164 0.000064569 0.000018738 15 7 -0.000027232 -0.000074768 -0.000129451 16 7 -0.000178251 0.000022704 -0.000078859 17 6 0.000011012 0.000042090 -0.000005922 18 6 0.000060052 -0.000049137 0.000024530 19 6 0.000029274 -0.000002081 0.000082446 20 6 -0.000062765 -0.000044415 -0.000028086 21 1 0.000031844 -0.000013325 0.000005097 22 1 0.000002757 -0.000018999 0.000013821 23 1 -0.000014577 -0.000007002 0.000008926 24 1 0.000006825 0.000010347 0.000007719 25 1 -0.000008141 -0.000015871 0.000012386 26 1 -0.000023304 0.000031502 -0.000023810 27 1 -0.000021345 -0.000025491 -0.000007369 28 1 0.000012708 0.000011671 -0.000005603 29 1 0.000021384 0.000025054 0.000007819 30 1 0.000017521 0.000025805 0.000006555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330521 RMS 0.000060342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316384 RMS 0.000043460 Search for a local minimum. Step number 35 out of a maximum of 152 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 30 31 32 33 34 35 DE= -3.57D-06 DEPred=-3.55D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 4.2716D+00 8.6442D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00177 0.00300 0.00569 0.00587 0.00959 Eigenvalues --- 0.01197 0.01760 0.01788 0.01901 0.02056 Eigenvalues --- 0.02385 0.03749 0.04573 0.04925 0.05134 Eigenvalues --- 0.05641 0.06092 0.07343 0.07697 0.08031 Eigenvalues --- 0.08057 0.08387 0.08466 0.08775 0.10346 Eigenvalues --- 0.10366 0.10692 0.10733 0.10787 0.14942 Eigenvalues --- 0.15506 0.15792 0.15966 0.15988 0.16003 Eigenvalues --- 0.16026 0.16053 0.16101 0.16182 0.16261 Eigenvalues --- 0.16410 0.17138 0.17342 0.18125 0.19338 Eigenvalues --- 0.21524 0.22846 0.23509 0.24177 0.24853 Eigenvalues --- 0.25237 0.25603 0.25987 0.28231 0.31313 Eigenvalues --- 0.31995 0.33551 0.33654 0.33783 0.33815 Eigenvalues --- 0.33917 0.34002 0.34082 0.34145 0.34213 Eigenvalues --- 0.34750 0.35056 0.35167 0.35304 0.35652 Eigenvalues --- 0.36563 0.38989 0.41041 0.43034 0.43422 Eigenvalues --- 0.44210 0.46956 0.47746 0.48519 0.52818 Eigenvalues --- 0.70473 0.81766 0.87041 1.24282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.50598258D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60737 -0.74140 -0.08301 0.22330 0.01067 RFO-DIIS coefs: -0.03033 0.10175 -0.08835 Iteration 1 RMS(Cart)= 0.00419175 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00007643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00000 0.00001 -0.00001 -0.00001 2.04153 R2 2.04245 0.00001 0.00003 -0.00002 0.00001 2.04246 R3 2.04674 0.00000 0.00002 -0.00002 -0.00000 2.04674 R4 2.67406 0.00003 0.00002 0.00009 0.00011 2.67416 R5 3.02932 -0.00006 -0.00031 0.00009 -0.00022 3.02909 R6 3.05182 0.00023 -0.00010 0.00032 0.00023 3.05204 R7 2.75494 0.00006 0.00014 -0.00010 0.00004 2.75498 R8 2.99780 -0.00004 -0.00008 -0.00018 -0.00026 2.99755 R9 2.41864 0.00004 -0.00013 -0.00007 -0.00021 2.41844 R10 2.66334 0.00002 0.00005 0.00004 0.00009 2.66343 R11 2.04613 0.00000 -0.00003 0.00002 -0.00000 2.04613 R12 2.04205 -0.00000 -0.00002 -0.00000 -0.00002 2.04204 R13 2.04153 -0.00001 -0.00000 -0.00003 -0.00003 2.04150 R14 2.57959 0.00009 0.00030 -0.00006 0.00023 2.57982 R15 2.56808 0.00015 0.00022 0.00005 0.00037 2.56845 R16 2.72590 0.00003 0.00000 0.00008 0.00008 2.72599 R17 2.73125 -0.00004 0.00001 -0.00004 -0.00012 2.73112 R18 2.74028 0.00003 0.00023 -0.00012 0.00011 2.74038 R19 2.74113 0.00003 0.00006 0.00009 0.00023 2.74136 R20 2.04714 0.00001 0.00004 -0.00004 -0.00001 2.04713 R21 2.03545 0.00001 0.00002 0.00001 0.00003 2.03549 R22 2.05583 -0.00002 -0.00005 0.00002 -0.00003 2.05581 R23 2.87729 0.00007 0.00024 -0.00014 0.00006 2.87735 R24 2.05770 0.00000 0.00003 -0.00002 0.00001 2.05771 R25 2.04571 0.00001 0.00006 -0.00007 -0.00001 2.04570 R26 2.04541 0.00004 0.00011 -0.00005 0.00007 2.04548 R27 2.03458 -0.00003 -0.00013 0.00011 -0.00002 2.03456 R28 2.05252 -0.00002 -0.00003 -0.00002 -0.00005 2.05246 R29 2.05655 -0.00003 -0.00004 -0.00001 -0.00005 2.05650 R30 2.04488 -0.00000 -0.00003 0.00001 -0.00002 2.04485 A1 1.92111 -0.00001 0.00000 -0.00006 -0.00006 1.92105 A2 1.90933 -0.00000 0.00002 -0.00004 -0.00002 1.90931 A3 1.86471 0.00001 0.00000 0.00005 0.00005 1.86476 A4 1.90700 -0.00000 0.00008 -0.00008 0.00000 1.90700 A5 1.93012 -0.00000 -0.00002 -0.00004 -0.00006 1.93006 A6 1.93124 0.00001 -0.00009 0.00017 0.00008 1.93133 A7 2.08502 -0.00001 -0.00013 0.00010 -0.00002 2.08499 A8 1.80894 0.00005 0.00024 -0.00009 0.00015 1.80909 A9 1.96765 0.00004 0.00003 0.00025 0.00028 1.96793 A10 1.80728 -0.00002 0.00014 -0.00020 -0.00006 1.80723 A11 2.10290 -0.00007 -0.00071 0.00031 -0.00040 2.10250 A12 1.82017 -0.00001 0.00017 -0.00028 -0.00012 1.82005 A13 1.92873 0.00001 0.00025 -0.00009 0.00016 1.92889 A14 2.34347 0.00032 0.00058 0.00090 0.00148 2.34495 A15 2.15074 0.00006 0.00021 0.00007 0.00027 2.15101 A16 1.93955 -0.00001 -0.00023 0.00024 0.00001 1.93956 A17 1.92537 -0.00000 0.00009 -0.00021 -0.00012 1.92525 A18 1.86329 -0.00001 0.00001 -0.00009 -0.00008 1.86321 A19 1.90960 0.00001 0.00003 0.00004 0.00007 1.90967 A20 1.91026 0.00000 -0.00000 0.00002 0.00002 1.91028 A21 1.91525 0.00001 0.00010 -0.00000 0.00010 1.91534 A22 2.10523 -0.00006 0.00010 -0.00010 -0.00005 2.10518 A23 2.29352 0.00009 -0.00008 0.00011 -0.00003 2.29348 A24 1.88443 -0.00003 -0.00000 -0.00001 0.00009 1.88452 A25 2.13068 -0.00006 -0.00056 -0.00001 -0.00056 2.13011 A26 1.93088 0.00002 -0.00004 -0.00009 -0.00020 1.93068 A27 2.09769 0.00004 -0.00030 0.00030 -0.00000 2.09768 A28 2.19408 -0.00002 -0.00047 -0.00012 -0.00115 2.19293 A29 1.92598 -0.00003 -0.00010 0.00007 -0.00033 1.92565 A30 2.07429 0.00005 0.00043 0.00001 -0.00012 2.07417 A31 1.89747 0.00005 0.00035 -0.00049 -0.00013 1.89733 A32 1.90853 -0.00000 -0.00016 0.00026 0.00009 1.90862 A33 1.95329 -0.00001 -0.00008 0.00029 0.00021 1.95350 A34 1.90470 -0.00003 -0.00019 -0.00005 -0.00024 1.90446 A35 1.89880 -0.00001 -0.00001 0.00002 0.00001 1.89882 A36 1.90055 0.00001 0.00008 -0.00004 0.00004 1.90059 A37 1.76573 0.00002 -0.00011 0.00025 0.00002 1.76575 A38 1.94150 -0.00001 -0.00032 0.00028 0.00001 1.94151 A39 1.94259 -0.00001 0.00016 -0.00017 0.00001 1.94260 A40 1.94452 -0.00001 0.00000 -0.00017 -0.00016 1.94436 A41 1.97405 0.00000 0.00011 -0.00019 -0.00002 1.97403 A42 1.89410 0.00001 0.00013 0.00001 0.00013 1.89422 A43 1.87786 0.00001 0.00006 0.00005 0.00011 1.87797 A44 1.93043 0.00000 0.00001 -0.00012 -0.00011 1.93032 A45 1.94981 0.00000 -0.00010 0.00005 -0.00006 1.94975 A46 1.88860 -0.00001 -0.00012 -0.00011 -0.00023 1.88837 A47 1.89748 0.00001 0.00013 0.00002 0.00014 1.89763 A48 1.91794 -0.00001 0.00003 0.00010 0.00014 1.91808 A49 1.77796 0.00002 0.00010 -0.00022 -0.00008 1.77788 A50 1.93628 -0.00001 -0.00040 0.00032 -0.00008 1.93620 A51 1.93444 -0.00002 -0.00018 0.00011 -0.00011 1.93433 A52 1.94502 -0.00001 0.00010 -0.00014 -0.00005 1.94497 A53 1.97425 0.00001 0.00016 -0.00009 0.00005 1.97430 A54 1.89465 0.00001 0.00020 0.00003 0.00023 1.89488 D1 3.10479 0.00001 0.00038 0.00042 0.00080 3.10559 D2 1.01417 0.00001 0.00038 0.00049 0.00087 1.01504 D3 -1.10136 0.00001 0.00036 0.00050 0.00086 -1.10050 D4 -3.06875 -0.00002 -0.00133 -0.00040 -0.00173 -3.07049 D5 -0.76669 -0.00004 -0.00204 0.00010 -0.00194 -0.76863 D6 1.31819 -0.00002 -0.00164 0.00000 -0.00164 1.31655 D7 1.38012 0.00003 0.00598 0.00054 0.00652 1.38664 D8 -0.83979 -0.00002 0.00626 0.00004 0.00630 -0.83349 D9 -3.01644 0.00003 0.00628 0.00019 0.00647 -3.00997 D10 1.09020 -0.00001 -0.00005 -0.00065 -0.00069 1.08951 D11 -0.79765 -0.00006 -0.00042 -0.00038 -0.00080 -0.79845 D12 -3.08161 0.00003 0.00020 -0.00051 -0.00032 -3.08192 D13 3.10342 -0.00001 -0.00455 0.00009 -0.00446 3.09896 D14 -0.03467 -0.00003 -0.00552 0.00019 -0.00533 -0.04000 D15 -0.86693 -0.00003 0.00052 -0.00112 -0.00060 -0.86753 D16 1.25424 -0.00002 0.00048 -0.00105 -0.00058 1.25366 D17 -2.94888 -0.00002 0.00065 -0.00122 -0.00058 -2.94946 D18 -0.31689 0.00000 -0.00203 0.00015 -0.00188 -0.31877 D19 -2.94311 -0.00001 -0.00011 -0.00031 -0.00044 -2.94354 D20 2.82195 0.00002 -0.00127 0.00007 -0.00119 2.82075 D21 0.19573 0.00000 0.00065 -0.00038 0.00025 0.19597 D22 -0.30881 0.00002 -0.00292 0.00020 -0.00270 -0.31152 D23 -3.00035 0.00001 0.00083 0.00028 0.00109 -2.99926 D24 2.83595 0.00000 -0.00379 0.00029 -0.00349 2.83246 D25 0.14441 -0.00001 -0.00004 0.00037 0.00030 0.14471 D26 2.80144 -0.00001 0.00460 0.00022 0.00482 2.80626 D27 0.72344 0.00000 0.00472 0.00041 0.00513 0.72857 D28 -1.38395 0.00000 0.00478 0.00010 0.00488 -1.37907 D29 -0.90304 0.00000 0.00258 0.00059 0.00317 -0.89987 D30 -2.98103 0.00001 0.00269 0.00079 0.00348 -2.97756 D31 1.19476 0.00001 0.00276 0.00048 0.00323 1.19799 D32 -0.42613 0.00001 -0.00090 0.00017 -0.00069 -0.42682 D33 1.64075 -0.00000 -0.00110 0.00023 -0.00085 1.63990 D34 -2.52783 0.00000 -0.00104 0.00033 -0.00068 -2.52851 D35 -3.06349 0.00002 0.00107 -0.00017 0.00091 -3.06258 D36 -0.99661 0.00001 0.00087 -0.00011 0.00075 -0.99586 D37 1.11799 0.00002 0.00092 -0.00002 0.00092 1.11892 D38 2.95755 -0.00001 0.00315 -0.00004 0.00307 2.96062 D39 0.89810 0.00000 0.00326 0.00012 0.00334 0.90144 D40 -1.24428 0.00001 0.00328 0.00004 0.00328 -1.24101 D41 -0.66841 -0.00001 -0.00102 -0.00012 -0.00109 -0.66950 D42 -2.72786 -0.00001 -0.00092 0.00005 -0.00082 -2.72868 D43 1.41294 0.00000 -0.00089 -0.00004 -0.00088 1.41206 D44 -0.39676 0.00002 -0.00050 -0.00020 -0.00068 -0.39744 D45 1.67513 0.00001 -0.00051 -0.00034 -0.00082 1.67431 D46 -2.50184 0.00000 -0.00066 -0.00002 -0.00065 -2.50249 D47 -3.12327 0.00003 0.00322 -0.00008 0.00311 -3.12016 D48 -1.05139 0.00002 0.00321 -0.00022 0.00298 -1.04841 D49 1.05483 0.00001 0.00307 0.00010 0.00315 1.05797 D50 0.47247 -0.00000 0.00082 0.00001 0.00087 0.47335 D51 -1.59318 0.00001 0.00119 -0.00017 0.00103 -1.59215 D52 2.54951 -0.00001 0.00074 -0.00004 0.00072 2.55024 D53 -1.59222 0.00001 0.00126 -0.00037 0.00092 -1.59131 D54 2.62531 0.00001 0.00163 -0.00056 0.00108 2.62638 D55 0.48482 -0.00000 0.00117 -0.00042 0.00077 0.48558 D56 2.55173 -0.00000 0.00099 -0.00012 0.00088 2.55261 D57 0.48607 0.00001 0.00136 -0.00030 0.00104 0.48712 D58 -1.65442 -0.00001 0.00091 -0.00017 0.00073 -1.65368 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.013047 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-4.974849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419347 -0.368150 0.588050 2 1 0 0.732638 -0.933772 1.200924 3 1 0 0.941650 0.533207 0.230925 4 1 0 2.290152 -0.102630 1.174799 5 8 0 1.783139 -1.201538 -0.496223 6 15 0 2.764974 -0.636289 -1.630186 7 7 0 2.831085 -1.835744 -2.709720 8 8 0 2.422196 0.717311 -2.049317 9 8 0 4.189578 -0.658419 -0.932940 10 6 0 4.813756 -1.841177 -0.488012 11 1 0 4.139106 -2.435250 0.115563 12 1 0 5.151834 -2.426775 -1.330908 13 1 0 5.661233 -1.539925 0.110414 14 6 0 2.059176 -2.239039 -3.647457 15 7 0 2.422587 -3.285327 -4.445536 16 7 0 0.838923 -1.802877 -4.057422 17 6 0 3.791082 -3.729571 -4.549282 18 6 0 1.536334 -3.390133 -5.582335 19 6 0 -0.064827 -0.972140 -3.285382 20 6 0 0.284657 -2.710355 -5.044187 21 1 0 3.799861 -4.739168 -4.941913 22 1 0 4.242210 -3.727511 -3.571176 23 1 0 4.376287 -3.092040 -5.208513 24 1 0 1.936828 -2.859884 -6.444963 25 1 0 1.372607 -4.423729 -5.859396 26 1 0 -0.857940 -0.648632 -3.947158 27 1 0 0.444695 -0.097502 -2.918568 28 1 0 -0.503967 -1.519113 -2.456149 29 1 0 -0.388374 -3.427489 -4.578309 30 1 0 -0.262828 -2.166339 -5.802623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080330 0.000000 3 H 1.080822 1.771049 0.000000 4 H 1.083087 1.765596 1.764552 0.000000 5 O 1.415107 2.013842 2.060628 2.063244 0.000000 6 P 2.608291 3.497723 2.855865 2.894510 1.602928 7 N 3.875838 4.528815 4.222474 4.287864 2.529818 8 O 3.023183 4.018053 2.724961 3.329364 2.549995 9 O 3.173617 4.071809 3.650149 2.891243 2.505324 10 C 3.853535 4.509037 4.598671 3.486555 3.097393 11 H 3.448657 3.877689 4.364489 3.159387 2.728902 12 H 4.674590 5.307402 5.378332 4.457515 3.680490 13 H 4.426600 5.084062 5.156245 3.816139 3.939813 14 C 4.674305 5.193286 4.896535 5.279370 3.329097 15 N 5.903677 6.345727 6.216403 6.460284 4.510892 16 N 4.896503 5.330745 4.884441 5.689731 3.733001 17 C 6.581524 7.087696 7.010058 6.940648 5.181706 18 C 6.871660 7.258942 7.038482 7.552137 5.542508 19 C 4.191784 4.556793 3.955184 5.118124 3.353657 20 C 6.204477 6.508329 6.227290 7.035483 5.020553 21 H 7.439969 7.850053 7.919947 7.822460 6.028777 22 H 6.045909 6.549428 6.595709 6.282879 4.677917 23 H 7.054305 7.682134 7.384215 7.350864 5.701236 24 H 7.479291 7.976188 7.554530 8.110984 6.177479 25 H 7.617052 7.901739 7.864411 8.306245 6.270143 26 H 5.082599 5.395738 4.700175 6.036808 4.380635 27 H 3.649598 4.213368 3.250241 4.490144 2.979612 28 H 3.780344 3.904613 3.677254 4.795552 3.028700 29 H 6.270461 6.393342 6.370621 7.164318 5.131643 30 H 6.848642 7.180518 6.718781 7.711097 5.768423 6 7 8 9 10 6 P 0.000000 7 N 1.615072 0.000000 8 O 1.457875 2.668597 0.000000 9 O 1.586234 2.527557 2.502512 0.000000 10 C 2.637010 2.977751 3.834461 1.409424 0.000000 11 H 2.858695 3.170576 4.192031 2.063743 1.082764 12 H 2.998750 2.763388 4.225198 2.052169 1.080599 13 H 3.497794 4.006296 4.500101 2.007837 1.080317 14 C 2.671393 1.279782 3.380213 3.795468 4.210475 15 N 3.880829 2.298090 4.665080 4.728767 4.844095 16 N 3.310903 2.405429 3.590346 4.722188 5.342420 17 C 4.375204 2.809299 5.281896 4.761166 4.594106 18 C 4.971187 3.513463 5.489814 6.009895 6.252430 19 C 3.295489 3.076281 3.250752 4.871588 5.690437 20 C 4.702034 3.563562 5.028639 6.030025 6.482819 21 H 5.373281 3.788282 6.327577 5.733782 5.409581 22 H 3.937679 2.512402 5.038347 4.047515 3.659346 23 H 4.629413 3.195293 5.320727 4.923200 4.902975 24 H 5.367707 3.974997 5.688023 6.348522 6.693261 25 H 5.845478 4.329583 6.484492 6.810496 6.882067 26 H 4.300467 4.068094 4.028262 5.879034 6.749518 27 H 2.708120 2.959723 2.308686 4.275686 5.294969 28 H 3.485337 3.359632 3.705339 5.009025 5.679390 29 H 5.140606 4.048480 5.610211 6.474111 6.805077 30 H 5.377534 4.387213 5.441700 6.768423 7.356801 11 12 13 14 15 11 H 0.000000 12 H 1.765777 0.000000 13 H 1.765928 1.767315 0.000000 14 C 4.304060 3.868614 5.252159 0.000000 15 N 4.946989 4.229280 5.855932 1.365180 0.000000 16 N 5.357696 5.140459 6.379238 1.359164 2.203698 17 C 4.853573 3.729190 5.477663 2.456516 1.442530 18 C 6.336581 5.663437 7.269488 2.311305 1.445247 19 C 5.601801 5.757558 6.681435 2.499504 3.589432 20 C 6.446354 6.128479 7.539721 2.306926 2.293408 21 H 5.567871 4.496037 6.263056 3.310022 2.063232 22 H 3.908019 2.745565 4.511459 2.643295 2.066655 23 H 5.369675 4.009971 5.687806 2.921217 2.106285 24 H 6.933314 6.056187 7.654179 2.868180 2.101112 25 H 6.878060 6.227165 7.896029 3.183854 2.097002 26 H 6.683425 6.791460 7.730324 3.335982 4.238207 27 H 5.321625 5.486650 6.202224 2.779210 4.050422 28 H 5.386200 5.837645 6.678127 2.916712 3.954983 29 H 6.596594 6.499303 7.883195 2.875656 2.817683 30 H 7.380668 7.027276 8.393503 3.168868 3.210182 16 17 18 19 20 16 N 0.000000 17 C 3.559399 0.000000 18 C 2.308923 2.503258 0.000000 19 C 1.450149 4.906006 3.699513 0.000000 20 C 1.450666 3.684935 1.522628 2.497384 0.000000 21 H 4.262779 1.083293 2.711751 5.645388 4.059951 22 H 3.939926 1.077132 3.388267 5.120968 4.343569 23 H 3.936991 1.087886 2.879919 5.283550 4.112678 24 H 2.832492 2.790738 1.088893 4.189648 2.171222 25 H 3.225027 2.836771 1.082539 4.539299 2.187202 26 H 2.055184 5.609647 3.990261 1.082420 2.599943 27 H 2.088230 5.200909 4.373642 1.076641 3.372072 28 H 2.109016 5.264482 4.175713 1.086117 2.956167 29 H 2.101653 4.190459 2.171166 2.793757 1.088252 30 H 2.095635 4.522028 2.187048 2.793173 1.082090 21 22 23 24 25 21 H 0.000000 22 H 1.760126 0.000000 23 H 1.765326 1.761440 0.000000 24 H 3.043315 3.784999 2.744753 0.000000 25 H 2.613970 3.735679 3.349498 1.762625 0.000000 26 H 6.278307 5.969287 5.912562 4.351942 4.783655 27 H 6.074218 5.293768 5.446882 4.721512 5.312790 28 H 5.922053 5.352243 5.819492 4.864749 4.851847 29 H 4.403865 4.748331 4.817850 3.035315 2.394731 30 H 4.885254 5.264217 4.767733 2.394178 2.788132 26 27 28 29 30 26 H 0.000000 27 H 1.748885 0.000000 28 H 1.762424 1.770527 0.000000 29 H 2.888060 3.812814 2.856365 0.000000 30 H 2.469888 3.619178 3.417007 1.762159 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.063815 1.464824 0.975676 2 1 0 3.147043 1.870944 1.973299 3 1 0 3.043392 2.265412 0.249853 4 1 0 3.913515 0.823439 0.776392 5 8 0 1.858663 0.724303 0.933659 6 15 0 1.409799 0.026048 -0.437595 7 7 0 -0.036206 -0.603438 -0.089351 8 8 0 1.577695 0.896528 -1.594952 9 8 0 2.368993 -1.232749 -0.544908 10 6 0 2.374936 -2.282068 0.396034 11 1 0 2.440509 -1.899522 1.406844 12 1 0 1.480947 -2.880762 0.295820 13 1 0 3.244648 -2.886469 0.182998 14 6 0 -1.221031 -0.127965 -0.000153 15 7 0 -2.279507 -0.945483 0.273727 16 7 0 -1.693753 1.139111 -0.135718 17 6 0 -2.208413 -2.375254 0.095979 18 6 0 -3.528268 -0.248439 0.065244 19 6 0 -0.897979 2.349603 -0.069503 20 6 0 -3.091914 1.199037 0.246366 21 1 0 -2.998850 -2.837139 0.675112 22 1 0 -1.256199 -2.732229 0.451044 23 1 0 -2.325203 -2.661257 -0.947121 24 1 0 -3.915610 -0.424256 -0.937125 25 1 0 -4.276809 -0.559407 0.782793 26 1 0 -1.523395 3.170666 -0.395607 27 1 0 -0.054025 2.284976 -0.734876 28 1 0 -0.556850 2.551393 0.941715 29 1 0 -3.198982 1.520311 1.280586 30 1 0 -3.634558 1.888771 -0.386661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0178571 0.4538847 0.3553304 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6759972584 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000187 -0.000072 Ang= -0.03 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) = -1003.12698619 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000025712 -0.000001077 0.000010656 2 1 0.000001145 -0.000006703 -0.000001879 3 1 -0.000007576 0.000001413 -0.000004513 4 1 0.000006354 0.000000513 -0.000007057 5 8 -0.000016922 -0.000001449 -0.000043369 6 15 -0.000038718 0.000055024 0.000078150 7 7 -0.000072234 -0.000065955 -0.000079031 8 8 -0.000019710 -0.000012312 -0.000034996 9 8 0.000023935 0.000007158 0.000069569 10 6 0.000022041 0.000013690 -0.000023975 11 1 -0.000006076 0.000014018 0.000008347 12 1 -0.000007981 -0.000010734 0.000006380 13 1 0.000006754 -0.000002285 -0.000004950 14 6 0.000108996 0.000004925 0.000059353 15 7 -0.000004195 0.000032751 -0.000067120 16 7 -0.000100039 -0.000041729 -0.000019436 17 6 0.000009157 -0.000008528 0.000006004 18 6 0.000006734 -0.000025259 -0.000021163 19 6 0.000066070 0.000030427 -0.000000847 20 6 0.000005105 0.000030120 0.000008161 21 1 0.000021323 -0.000009144 0.000001562 22 1 0.000002752 -0.000001487 0.000010582 23 1 -0.000022110 0.000001124 0.000006834 24 1 0.000000630 -0.000003365 0.000000021 25 1 -0.000007240 -0.000014392 0.000003267 26 1 -0.000010975 0.000004996 -0.000005402 27 1 0.000008574 -0.000017586 0.000017829 28 1 -0.000006249 0.000006100 0.000022810 29 1 0.000002303 0.000010785 0.000004570 30 1 0.000002438 0.000008958 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108996 RMS 0.000030301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171581 RMS 0.000030917 Search for a local minimum. Step number 36 out of a maximum of 152 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 30 31 32 33 34 35 36 DE= -8.64D-07 DEPred=-4.97D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.00D-02 DXMaxT set to 2.54D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00177 0.00304 0.00555 0.00585 0.00885 Eigenvalues --- 0.01207 0.01664 0.01785 0.01904 0.02062 Eigenvalues --- 0.02376 0.03786 0.04582 0.05028 0.05183 Eigenvalues --- 0.05640 0.06092 0.07332 0.07696 0.08020 Eigenvalues --- 0.08078 0.08385 0.08490 0.08783 0.10347 Eigenvalues --- 0.10365 0.10708 0.10733 0.10789 0.14856 Eigenvalues --- 0.15210 0.15801 0.15978 0.15986 0.16001 Eigenvalues --- 0.16036 0.16091 0.16110 0.16183 0.16263 Eigenvalues --- 0.16449 0.16906 0.17346 0.17673 0.19077 Eigenvalues --- 0.21059 0.22794 0.23452 0.24142 0.24718 Eigenvalues --- 0.25142 0.25643 0.26029 0.28134 0.31311 Eigenvalues --- 0.31941 0.33554 0.33653 0.33785 0.33807 Eigenvalues --- 0.33930 0.34005 0.34064 0.34127 0.34199 Eigenvalues --- 0.34753 0.35016 0.35168 0.35280 0.35651 Eigenvalues --- 0.36442 0.38943 0.40969 0.43244 0.43396 Eigenvalues --- 0.44503 0.46964 0.47892 0.48533 0.52636 Eigenvalues --- 0.69883 0.80542 0.84734 1.24876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.86864056D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34492 0.06509 -0.52116 0.05541 0.04225 RFO-DIIS coefs: 0.00645 0.01445 -0.02416 0.01675 Iteration 1 RMS(Cart)= 0.00159215 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00000 0.00001 -0.00001 -0.00000 2.04153 R2 2.04246 0.00001 0.00003 0.00001 0.00004 2.04249 R3 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R4 2.67416 -0.00001 -0.00001 -0.00000 -0.00001 2.67415 R5 3.02909 -0.00004 -0.00017 0.00008 -0.00010 3.02900 R6 3.05204 0.00008 0.00017 0.00004 0.00021 3.05226 R7 2.75498 0.00000 0.00002 -0.00001 0.00002 2.75500 R8 2.99755 0.00006 -0.00002 0.00010 0.00008 2.99763 R9 2.41844 -0.00007 0.00002 -0.00006 -0.00004 2.41840 R10 2.66343 -0.00001 0.00005 -0.00003 0.00002 2.66344 R11 2.04613 0.00000 -0.00000 0.00001 0.00001 2.04613 R12 2.04204 -0.00000 -0.00001 -0.00000 -0.00001 2.04202 R13 2.04150 0.00000 -0.00001 0.00000 -0.00001 2.04150 R14 2.57982 0.00002 0.00017 -0.00005 0.00012 2.57993 R15 2.56845 -0.00001 0.00009 -0.00012 -0.00004 2.56841 R16 2.72599 0.00001 0.00007 0.00002 0.00009 2.72607 R17 2.73112 0.00003 0.00005 -0.00000 0.00006 2.73118 R18 2.74038 -0.00000 0.00005 -0.00008 -0.00002 2.74036 R19 2.74136 -0.00003 0.00012 -0.00018 -0.00007 2.74129 R20 2.04713 0.00001 0.00002 0.00000 0.00002 2.04715 R21 2.03549 0.00001 0.00003 -0.00002 0.00002 2.03550 R22 2.05581 -0.00002 -0.00004 0.00000 -0.00004 2.05577 R23 2.87735 0.00005 0.00020 0.00001 0.00022 2.87757 R24 2.05771 -0.00000 0.00001 -0.00002 -0.00001 2.05770 R25 2.04570 0.00001 0.00003 0.00001 0.00003 2.04573 R26 2.04548 0.00001 0.00008 -0.00003 0.00005 2.04553 R27 2.03456 -0.00000 -0.00002 -0.00004 -0.00006 2.03450 R28 2.05246 0.00002 -0.00007 0.00010 0.00002 2.05249 R29 2.05650 -0.00001 -0.00008 0.00003 -0.00005 2.05645 R30 2.04485 0.00000 -0.00000 0.00001 0.00001 2.04486 A1 1.92105 0.00000 -0.00002 -0.00002 -0.00004 1.92101 A2 1.90931 0.00001 0.00004 0.00001 0.00005 1.90936 A3 1.86476 -0.00001 0.00000 -0.00001 -0.00001 1.86475 A4 1.90700 0.00001 0.00006 -0.00002 0.00004 1.90704 A5 1.93006 -0.00000 -0.00003 0.00001 -0.00002 1.93004 A6 1.93133 -0.00001 -0.00006 0.00004 -0.00002 1.93131 A7 2.08499 -0.00003 -0.00014 0.00001 -0.00013 2.08486 A8 1.80909 -0.00002 -0.00008 -0.00000 -0.00009 1.80900 A9 1.96793 0.00002 0.00020 -0.00003 0.00018 1.96811 A10 1.80723 -0.00001 0.00008 -0.00011 -0.00003 1.80719 A11 2.10250 -0.00005 -0.00040 0.00014 -0.00026 2.10224 A12 1.82005 0.00007 0.00014 0.00013 0.00027 1.82032 A13 1.92889 0.00000 0.00012 -0.00016 -0.00003 1.92885 A14 2.34495 -0.00017 0.00019 -0.00030 -0.00010 2.34485 A15 2.15101 0.00002 0.00018 -0.00011 0.00007 2.15108 A16 1.93956 -0.00003 -0.00015 -0.00002 -0.00017 1.93939 A17 1.92525 0.00002 0.00001 0.00011 0.00012 1.92537 A18 1.86321 0.00001 0.00002 -0.00003 -0.00001 1.86321 A19 1.90967 0.00000 0.00004 -0.00004 -0.00001 1.90966 A20 1.91028 0.00000 0.00001 0.00000 0.00001 1.91030 A21 1.91534 -0.00000 0.00007 -0.00002 0.00005 1.91540 A22 2.10518 0.00013 0.00006 0.00008 0.00014 2.10532 A23 2.29348 -0.00014 -0.00004 -0.00013 -0.00016 2.29332 A24 1.88452 0.00001 -0.00002 0.00005 0.00002 1.88455 A25 2.13011 -0.00002 -0.00037 0.00010 -0.00026 2.12985 A26 1.93068 -0.00001 0.00006 0.00002 0.00009 1.93077 A27 2.09768 0.00004 -0.00013 0.00013 -0.00000 2.09768 A28 2.19293 -0.00010 -0.00024 0.00015 -0.00002 2.19290 A29 1.92565 0.00001 0.00024 -0.00004 0.00023 1.92588 A30 2.07417 0.00009 0.00055 -0.00011 0.00050 2.07467 A31 1.89733 0.00004 0.00018 0.00007 0.00025 1.89759 A32 1.90862 -0.00000 -0.00005 -0.00001 -0.00006 1.90855 A33 1.95350 -0.00003 -0.00008 -0.00010 -0.00019 1.95331 A34 1.90446 -0.00001 -0.00013 0.00007 -0.00005 1.90441 A35 1.89882 -0.00000 0.00001 0.00001 0.00002 1.89883 A36 1.90059 0.00001 0.00008 -0.00004 0.00004 1.90062 A37 1.76575 -0.00001 0.00024 -0.00011 0.00015 1.76590 A38 1.94151 0.00000 -0.00003 -0.00003 -0.00007 1.94144 A39 1.94260 0.00000 -0.00008 0.00004 -0.00004 1.94256 A40 1.94436 -0.00000 -0.00009 0.00011 0.00002 1.94439 A41 1.97403 0.00001 -0.00007 -0.00001 -0.00009 1.97394 A42 1.89422 0.00000 0.00003 -0.00001 0.00003 1.89425 A43 1.87797 0.00001 0.00007 -0.00001 0.00005 1.87802 A44 1.93032 -0.00001 -0.00017 0.00015 -0.00002 1.93030 A45 1.94975 0.00002 0.00003 0.00004 0.00007 1.94982 A46 1.88837 0.00001 -0.00020 0.00016 -0.00004 1.88833 A47 1.89763 -0.00000 0.00022 -0.00019 0.00002 1.89765 A48 1.91808 -0.00002 0.00006 -0.00014 -0.00009 1.91799 A49 1.77788 0.00000 0.00002 0.00012 0.00015 1.77803 A50 1.93620 -0.00001 -0.00006 -0.00005 -0.00011 1.93609 A51 1.93433 -0.00000 -0.00017 0.00010 -0.00007 1.93426 A52 1.94497 -0.00000 0.00002 0.00002 0.00005 1.94502 A53 1.97430 0.00001 0.00008 -0.00012 -0.00004 1.97427 A54 1.89488 0.00000 0.00009 -0.00007 0.00002 1.89491 D1 3.10559 0.00001 0.00060 0.00036 0.00096 3.10655 D2 1.01504 0.00001 0.00064 0.00039 0.00103 1.01607 D3 -1.10050 0.00001 0.00062 0.00039 0.00101 -1.09950 D4 -3.07049 0.00003 -0.00245 0.00000 -0.00245 -3.07294 D5 -0.76863 -0.00004 -0.00289 0.00016 -0.00273 -0.77136 D6 1.31655 -0.00003 -0.00260 -0.00011 -0.00270 1.31385 D7 1.38664 0.00001 0.00061 0.00029 0.00090 1.38754 D8 -0.83349 0.00004 0.00071 0.00022 0.00093 -0.83256 D9 -3.00997 0.00001 0.00071 0.00021 0.00093 -3.00904 D10 1.08951 -0.00002 -0.00056 -0.00003 -0.00059 1.08892 D11 -0.79845 -0.00001 -0.00054 -0.00003 -0.00057 -0.79902 D12 -3.08192 0.00001 -0.00021 -0.00020 -0.00041 -3.08234 D13 3.09896 0.00001 -0.00137 0.00027 -0.00110 3.09787 D14 -0.04000 0.00002 -0.00136 -0.00004 -0.00140 -0.04140 D15 -0.86753 -0.00002 -0.00133 -0.00104 -0.00237 -0.86990 D16 1.25366 -0.00003 -0.00138 -0.00103 -0.00241 1.25125 D17 -2.94946 -0.00001 -0.00127 -0.00101 -0.00229 -2.95174 D18 -0.31877 0.00002 -0.00094 0.00027 -0.00067 -0.31944 D19 -2.94354 -0.00000 -0.00010 -0.00025 -0.00035 -2.94390 D20 2.82075 0.00001 -0.00095 0.00051 -0.00044 2.82032 D21 0.19597 -0.00001 -0.00011 -0.00000 -0.00011 0.19586 D22 -0.31152 0.00003 0.00125 0.00021 0.00146 -0.31006 D23 -2.99926 -0.00000 -0.00061 0.00024 -0.00036 -2.99962 D24 2.83246 0.00004 0.00126 -0.00008 0.00118 2.83364 D25 0.14471 0.00000 -0.00060 -0.00004 -0.00063 0.14408 D26 2.80626 -0.00000 0.00006 -0.00035 -0.00029 2.80597 D27 0.72857 -0.00001 0.00014 -0.00048 -0.00034 0.72823 D28 -1.37907 0.00000 0.00014 -0.00036 -0.00022 -1.37929 D29 -0.89987 0.00000 -0.00081 0.00018 -0.00063 -0.90050 D30 -2.97756 -0.00000 -0.00073 0.00005 -0.00067 -2.97823 D31 1.19799 0.00001 -0.00073 0.00018 -0.00056 1.19743 D32 -0.42682 0.00001 0.00071 0.00008 0.00079 -0.42603 D33 1.63990 0.00001 0.00073 0.00014 0.00087 1.64077 D34 -2.52851 0.00001 0.00069 0.00014 0.00083 -2.52768 D35 -3.06258 0.00002 0.00161 -0.00042 0.00119 -3.06139 D36 -0.99586 0.00001 0.00163 -0.00036 0.00127 -0.99459 D37 1.11892 0.00001 0.00159 -0.00036 0.00123 1.12015 D38 2.96062 -0.00001 -0.00215 0.00042 -0.00173 2.95889 D39 0.90144 -0.00002 -0.00185 0.00014 -0.00170 0.89974 D40 -1.24101 -0.00000 -0.00182 0.00019 -0.00163 -1.24263 D41 -0.66950 0.00000 -0.00025 0.00040 0.00015 -0.66935 D42 -2.72868 -0.00001 0.00005 0.00013 0.00018 -2.72850 D43 1.41206 0.00001 0.00008 0.00018 0.00025 1.41231 D44 -0.39744 0.00000 0.00104 0.00005 0.00109 -0.39635 D45 1.67431 -0.00000 0.00105 0.00013 0.00118 1.67548 D46 -2.50249 -0.00001 0.00101 0.00007 0.00108 -2.50141 D47 -3.12016 0.00002 -0.00045 0.00001 -0.00044 -3.12060 D48 -1.04841 0.00002 -0.00044 0.00008 -0.00035 -1.04876 D49 1.05797 0.00001 -0.00048 0.00003 -0.00045 1.05753 D50 0.47335 -0.00001 -0.00101 -0.00007 -0.00109 0.47226 D51 -1.59215 0.00000 -0.00097 -0.00009 -0.00106 -1.59321 D52 2.55024 -0.00001 -0.00116 0.00007 -0.00110 2.54914 D53 -1.59131 -0.00000 -0.00107 -0.00003 -0.00110 -1.59241 D54 2.62638 0.00001 -0.00103 -0.00005 -0.00107 2.62531 D55 0.48558 -0.00000 -0.00122 0.00011 -0.00111 0.48447 D56 2.55261 -0.00001 -0.00099 -0.00009 -0.00109 2.55152 D57 0.48712 0.00000 -0.00095 -0.00011 -0.00106 0.48605 D58 -1.65368 -0.00000 -0.00114 0.00005 -0.00110 -1.65478 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007377 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-3.394367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420921 -0.368453 0.588980 2 1 0 0.734501 -0.933836 1.202397 3 1 0 0.943567 0.533625 0.233161 4 1 0 2.292833 -0.104217 1.174661 5 8 0 1.782346 -1.201407 -0.496409 6 15 0 2.764195 -0.636595 -1.630505 7 7 0 2.830361 -1.836657 -2.709530 8 8 0 2.421340 0.716677 -2.050659 9 8 0 4.188711 -0.658015 -0.932962 10 6 0 4.812845 -1.840268 -0.486599 11 1 0 4.138731 -2.432417 0.119467 12 1 0 5.148974 -2.428040 -1.328751 13 1 0 5.661572 -1.538328 0.109698 14 6 0 2.058798 -2.239812 -3.647586 15 7 0 2.422448 -3.285871 -4.445965 16 7 0 0.838488 -1.803765 -4.057440 17 6 0 3.791259 -3.729230 -4.549958 18 6 0 1.536198 -3.390752 -5.582799 19 6 0 -0.064799 -0.972264 -3.285704 20 6 0 0.284507 -2.710405 -5.045079 21 1 0 3.800895 -4.738902 -4.942409 22 1 0 4.242573 -3.726633 -3.571929 23 1 0 4.375727 -3.091277 -5.209400 24 1 0 1.936993 -2.860944 -6.445551 25 1 0 1.372155 -4.424413 -5.859497 26 1 0 -0.857201 -0.647647 -3.947832 27 1 0 0.445463 -0.098316 -2.918367 28 1 0 -0.505007 -1.518911 -2.456805 29 1 0 -0.389302 -3.427295 -4.580010 30 1 0 -0.262092 -2.165631 -5.803617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080329 0.000000 3 H 1.080842 1.771037 0.000000 4 H 1.083086 1.765627 1.764592 0.000000 5 O 1.415101 2.013831 2.060621 2.063226 0.000000 6 P 2.608141 3.497620 2.856107 2.893884 1.602877 7 N 3.875863 4.528895 4.223465 4.286867 2.529779 8 O 3.024242 4.018954 2.726381 3.330626 2.550109 9 O 3.171879 4.070308 3.648398 2.888447 2.505284 10 C 3.850748 4.506353 4.596165 3.481970 3.097122 11 H 3.444835 3.873921 4.361124 3.152981 2.728963 12 H 4.670971 5.303482 5.375544 4.452501 3.678533 13 H 4.425093 5.082857 5.154397 3.813033 3.940721 14 C 4.675186 5.194389 4.898560 5.279168 3.329359 15 N 5.904663 6.347064 6.218509 6.459966 4.511508 16 N 4.897812 5.332304 4.887093 5.690208 3.732913 17 C 6.581945 7.088552 7.011383 6.939543 5.182362 18 C 6.873022 7.260719 7.041117 7.552290 5.543030 19 C 4.193462 4.558882 3.958145 5.119257 3.353299 20 C 6.206351 6.510733 6.230402 7.036388 5.021055 21 H 7.440522 7.851111 7.921514 7.821324 6.029538 22 H 6.045846 6.549845 6.596358 6.281202 4.678494 23 H 7.054492 7.682722 7.385195 7.349640 5.701712 24 H 7.480873 7.978147 7.557459 8.111338 6.178209 25 H 7.618139 7.903232 7.866785 8.306090 6.270465 26 H 5.084333 5.398173 4.703070 6.038043 4.380203 27 H 3.650476 4.214538 3.252627 4.490623 2.978246 28 H 3.782797 3.907486 3.680650 4.797584 3.029182 29 H 6.273107 6.396600 6.374326 7.166096 5.132877 30 H 6.850377 7.182948 6.721776 7.711902 5.768527 6 7 8 9 10 6 P 0.000000 7 N 1.615185 0.000000 8 O 1.457884 2.668506 0.000000 9 O 1.586276 2.527945 2.502524 0.000000 10 C 2.637104 2.978537 3.834521 1.409434 0.000000 11 H 2.859498 3.173325 4.192335 2.063639 1.082768 12 H 2.997916 2.762653 4.224972 2.052252 1.080592 13 H 3.498032 4.006596 4.500144 2.007837 1.080313 14 C 2.671424 1.279762 3.379711 3.795760 4.211443 15 N 3.881014 2.298220 4.664535 4.729323 4.845652 16 N 3.310686 2.405306 3.589599 4.722192 5.343009 17 C 4.375209 2.809329 5.281029 4.761615 4.595944 18 C 4.971316 3.513651 5.489123 6.010379 6.253932 19 C 3.294778 3.075890 3.249423 4.870985 5.690328 20 C 4.702005 3.563649 5.027674 6.030308 6.484036 21 H 5.373303 3.788233 6.326827 5.734082 5.411133 22 H 3.937393 2.511988 5.037277 4.047649 3.660989 23 H 4.629362 3.195556 5.319567 4.923785 4.905196 24 H 5.368115 3.975565 5.687622 6.349154 6.694879 25 H 5.845487 4.329565 6.483737 6.810983 6.883617 26 H 4.299375 4.067584 4.026099 5.877990 6.749214 27 H 2.706446 2.958577 2.306777 4.273991 5.293573 28 H 3.485532 3.359986 3.704904 5.009414 5.680187 29 H 5.141218 4.049080 5.609798 6.475189 6.807128 30 H 5.376916 4.386896 5.439963 6.768000 7.357413 11 12 13 14 15 11 H 0.000000 12 H 1.765770 0.000000 13 H 1.765938 1.767337 0.000000 14 C 4.307425 3.868024 5.252547 0.000000 15 N 4.951482 4.229283 5.856611 1.365243 0.000000 16 N 5.360350 5.139625 6.379470 1.359145 2.203751 17 C 4.858599 3.729967 5.478185 2.456432 1.442575 18 C 6.340932 5.663558 7.270125 2.311454 1.445279 19 C 5.603294 5.756073 6.681355 2.499461 3.589621 20 C 6.450183 6.128120 7.540446 2.307066 2.293663 21 H 5.572844 4.496212 6.263352 3.310124 2.063462 22 H 3.913078 2.745861 4.511831 2.642959 2.066655 23 H 5.374671 4.012135 5.688396 2.921030 2.106181 24 H 6.937632 6.056886 7.654612 2.868666 2.101089 25 H 6.882587 6.227160 7.896827 3.183789 2.097014 26 H 6.684883 6.789957 7.729894 3.335894 4.238450 27 H 5.321343 5.484296 6.200856 2.778600 4.050004 28 H 5.388504 5.836653 6.679372 2.917320 3.955869 29 H 6.601359 6.499360 7.885089 2.876234 2.818494 30 H 7.383856 7.026586 8.393485 3.168675 3.210126 16 17 18 19 20 16 N 0.000000 17 C 3.559332 0.000000 18 C 2.309123 2.503323 0.000000 19 C 1.450137 4.905954 3.699855 0.000000 20 C 1.450628 3.685167 1.522742 2.497709 0.000000 21 H 4.263104 1.083305 2.712280 5.645868 4.060828 22 H 3.939662 1.077140 3.388345 5.120735 4.343866 23 H 3.936593 1.087866 2.879590 5.282906 4.112195 24 H 2.833270 2.790250 1.088887 4.190337 2.171334 25 H 3.224904 2.837294 1.082556 4.539447 2.187253 26 H 2.055233 5.609535 3.990752 1.082446 2.600465 27 H 2.088183 5.199997 4.373675 1.076610 3.372213 28 H 2.109064 5.265424 4.176379 1.086130 2.956713 29 H 2.101522 4.191557 2.171283 2.794227 1.088228 30 H 2.095557 4.521742 2.187128 2.793374 1.082094 21 22 23 24 25 21 H 0.000000 22 H 1.760109 0.000000 23 H 1.765329 1.761454 0.000000 24 H 3.043073 3.784550 2.743819 0.000000 25 H 2.615098 3.736197 3.349825 1.762651 0.000000 26 H 6.278966 5.969016 5.911549 4.352563 4.784188 27 H 6.073772 5.292435 5.445514 4.722055 5.312637 28 H 5.923459 5.353228 5.819852 4.865646 4.852215 29 H 4.405610 4.749747 4.818147 3.035234 2.394590 30 H 4.885823 5.263949 4.766474 2.394058 2.788544 26 27 28 29 30 26 H 0.000000 27 H 1.748855 0.000000 28 H 1.762471 1.770458 0.000000 29 H 2.888775 3.813134 2.857152 0.000000 30 H 2.470297 3.619266 3.417368 1.762156 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065299 1.463046 0.975438 2 1 0 3.149291 1.868965 1.973078 3 1 0 3.046327 2.263752 0.249677 4 1 0 3.913770 0.820065 0.776075 5 8 0 1.858758 0.724804 0.933399 6 15 0 1.409424 0.026440 -0.437587 7 7 0 -0.036375 -0.603344 -0.088501 8 8 0 1.576156 0.896878 -1.595154 9 8 0 2.369147 -1.231958 -0.545465 10 6 0 2.376629 -2.281013 0.395774 11 1 0 2.445455 -1.898070 1.406221 12 1 0 1.481754 -2.878836 0.298376 13 1 0 3.245141 -2.886345 0.180517 14 6 0 -1.221302 -0.128136 0.000472 15 7 0 -2.279840 -0.945795 0.273998 16 7 0 -1.694002 1.138961 -0.134782 17 6 0 -2.208504 -2.375471 0.095215 18 6 0 -3.528684 -0.248763 0.065746 19 6 0 -0.898000 2.349340 -0.069488 20 6 0 -3.092406 1.198933 0.246256 21 1 0 -2.998533 -2.838186 0.674263 22 1 0 -1.256026 -2.732419 0.449622 23 1 0 -2.325599 -2.660564 -0.948079 24 1 0 -3.916368 -0.424974 -0.936414 25 1 0 -4.276948 -0.559499 0.783709 26 1 0 -1.523055 3.170249 -0.396757 27 1 0 -0.053796 2.283814 -0.734405 28 1 0 -0.557171 2.552141 0.941643 29 1 0 -3.200135 1.520901 1.280167 30 1 0 -3.634626 1.888238 -0.387609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0182121 0.4537604 0.3552951 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6640616576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000073 -0.000032 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) = -1003.12698659 A.U. after 7 cycles NFock= 7 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 -0.000001281 0.000006755 0.000005881 2 1 0.000002718 -0.000003020 0.000000813 3 1 -0.000001630 -0.000002771 -0.000001266 4 1 -0.000000478 0.000002828 -0.000003491 5 8 0.000003311 -0.000001144 -0.000007723 6 15 -0.000016451 -0.000016221 -0.000021969 7 7 -0.000002104 0.000002934 -0.000001287 8 8 0.000000926 -0.000004708 -0.000000437 9 8 0.000007334 -0.000006179 0.000031989 10 6 -0.000001710 0.000014999 -0.000015770 11 1 0.000000442 0.000002114 0.000008418 12 1 -0.000006257 -0.000007237 0.000001233 13 1 0.000006268 -0.000001511 -0.000007197 14 6 0.000012524 -0.000007832 0.000017643 15 7 0.000010323 0.000038078 -0.000021904 16 7 0.000004781 -0.000014072 -0.000012459 17 6 -0.000015182 -0.000007346 0.000013147 18 6 0.000003265 0.000004337 0.000011602 19 6 0.000009193 0.000004436 -0.000029864 20 6 0.000008899 0.000020334 0.000035000 21 1 -0.000003036 0.000001012 -0.000001082 22 1 0.000001472 0.000000898 0.000001642 23 1 0.000000920 -0.000000826 -0.000001410 24 1 -0.000003106 -0.000004235 -0.000003681 25 1 -0.000002765 -0.000000434 -0.000002057 26 1 -0.000005173 -0.000007002 0.000003100 27 1 0.000001208 -0.000004190 0.000003780 28 1 -0.000003958 -0.000003658 0.000008049 29 1 -0.000008391 -0.000003250 -0.000004746 30 1 -0.000002061 -0.000003090 -0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038078 RMS 0.000010450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028815 RMS 0.000006562 Search for a local minimum. Step number 37 out of a maximum of 152 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 30 31 32 33 34 35 36 37 DE= -4.06D-07 DEPred=-3.39D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.18D-03 DXMaxT set to 2.54D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00176 0.00303 0.00490 0.00584 0.00822 Eigenvalues --- 0.01171 0.01568 0.01785 0.01893 0.02039 Eigenvalues --- 0.02428 0.03798 0.04583 0.04964 0.05157 Eigenvalues --- 0.05643 0.06149 0.07324 0.07709 0.08015 Eigenvalues --- 0.08113 0.08392 0.08440 0.08800 0.10348 Eigenvalues --- 0.10366 0.10708 0.10730 0.10794 0.15002 Eigenvalues --- 0.15134 0.15808 0.15980 0.15984 0.16003 Eigenvalues --- 0.16045 0.16097 0.16116 0.16180 0.16310 Eigenvalues --- 0.16452 0.17154 0.17355 0.17756 0.19188 Eigenvalues --- 0.21008 0.22800 0.23556 0.24113 0.24782 Eigenvalues --- 0.25252 0.25667 0.26132 0.28165 0.31311 Eigenvalues --- 0.31947 0.33560 0.33650 0.33766 0.33804 Eigenvalues --- 0.33921 0.34002 0.34009 0.34132 0.34249 Eigenvalues --- 0.34781 0.35022 0.35170 0.35276 0.35652 Eigenvalues --- 0.36397 0.39035 0.40721 0.43279 0.43299 Eigenvalues --- 0.44536 0.46980 0.47949 0.49147 0.52799 Eigenvalues --- 0.69837 0.80474 0.86005 1.25017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.16727314D-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: 2.44311 -1.75592 -0.07697 0.50972 -0.11993 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105657 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 0.00000 -0.00000 0.00000 -0.00000 2.04152 R2 2.04249 -0.00000 0.00001 -0.00001 -0.00000 2.04249 R3 2.04674 -0.00000 0.00000 -0.00001 -0.00001 2.04673 R4 2.67415 0.00000 0.00001 0.00002 0.00003 2.67418 R5 3.02900 -0.00001 -0.00003 -0.00002 -0.00004 3.02895 R6 3.05226 -0.00002 0.00016 -0.00011 0.00005 3.05231 R7 2.75500 -0.00000 -0.00000 0.00001 0.00001 2.75501 R8 2.99763 0.00001 0.00003 -0.00001 0.00002 2.99765 R9 2.41840 -0.00002 -0.00010 0.00007 -0.00003 2.41837 R10 2.66344 -0.00001 -0.00003 0.00000 -0.00003 2.66342 R11 2.04613 0.00000 0.00001 0.00001 0.00002 2.04615 R12 2.04202 0.00000 -0.00001 0.00002 0.00000 2.04202 R13 2.04150 0.00000 -0.00001 0.00000 -0.00000 2.04149 R14 2.57993 -0.00002 -0.00000 -0.00008 -0.00008 2.57985 R15 2.56841 -0.00000 -0.00001 0.00009 0.00008 2.56849 R16 2.72607 -0.00001 0.00001 -0.00006 -0.00005 2.72602 R17 2.73118 -0.00000 -0.00005 0.00003 -0.00003 2.73115 R18 2.74036 -0.00001 -0.00007 0.00003 -0.00004 2.74032 R19 2.74129 -0.00003 -0.00013 0.00006 -0.00007 2.74122 R20 2.04715 -0.00000 0.00003 -0.00004 -0.00001 2.04714 R21 2.03550 0.00000 0.00000 0.00001 0.00002 2.03552 R22 2.05577 0.00000 -0.00001 0.00001 -0.00001 2.05576 R23 2.87757 -0.00000 0.00011 -0.00011 0.00001 2.87757 R24 2.05770 -0.00000 -0.00002 0.00002 -0.00000 2.05770 R25 2.04573 0.00000 0.00004 -0.00004 0.00000 2.04574 R26 2.04553 -0.00000 -0.00001 0.00003 0.00002 2.04554 R27 2.03450 -0.00000 -0.00004 0.00003 -0.00001 2.03449 R28 2.05249 0.00001 0.00009 -0.00006 0.00003 2.05252 R29 2.05645 0.00001 -0.00001 0.00002 0.00001 2.05647 R30 2.04486 0.00000 0.00001 -0.00000 0.00001 2.04488 A1 1.92101 0.00000 -0.00002 0.00002 -0.00000 1.92101 A2 1.90936 0.00000 0.00003 -0.00001 0.00001 1.90937 A3 1.86475 -0.00000 -0.00003 0.00003 0.00000 1.86475 A4 1.90704 0.00000 -0.00000 -0.00001 -0.00001 1.90703 A5 1.93004 -0.00000 -0.00001 -0.00002 -0.00003 1.93001 A6 1.93131 0.00000 0.00003 0.00000 0.00003 1.93134 A7 2.08486 -0.00000 -0.00004 0.00001 -0.00003 2.08483 A8 1.80900 0.00001 -0.00001 -0.00002 -0.00002 1.80897 A9 1.96811 0.00000 0.00006 0.00003 0.00009 1.96820 A10 1.80719 -0.00000 -0.00010 0.00012 0.00002 1.80721 A11 2.10224 -0.00001 -0.00006 0.00001 -0.00005 2.10219 A12 1.82032 -0.00000 0.00022 -0.00025 -0.00002 1.82030 A13 1.92885 0.00000 -0.00011 0.00010 -0.00001 1.92884 A14 2.34485 -0.00002 0.00022 -0.00021 0.00001 2.34486 A15 2.15108 -0.00000 0.00004 -0.00002 0.00002 2.15110 A16 1.93939 -0.00000 -0.00011 0.00007 -0.00004 1.93935 A17 1.92537 0.00000 0.00012 -0.00006 0.00006 1.92543 A18 1.86321 0.00000 -0.00004 0.00005 0.00001 1.86321 A19 1.90966 -0.00000 -0.00000 -0.00001 -0.00002 1.90965 A20 1.91030 -0.00000 0.00001 -0.00002 -0.00000 1.91029 A21 1.91540 -0.00000 0.00002 -0.00003 -0.00001 1.91538 A22 2.10532 0.00001 0.00006 0.00000 0.00007 2.10538 A23 2.29332 0.00000 -0.00010 0.00012 0.00002 2.29333 A24 1.88455 -0.00001 0.00004 -0.00012 -0.00008 1.88447 A25 2.12985 -0.00000 0.00007 0.00002 0.00009 2.12994 A26 1.93077 0.00000 0.00007 0.00006 0.00013 1.93090 A27 2.09768 0.00000 0.00023 0.00001 0.00024 2.09792 A28 2.19290 0.00001 0.00001 -0.00005 -0.00004 2.19286 A29 1.92588 0.00001 -0.00003 0.00008 0.00005 1.92594 A30 2.07467 -0.00002 0.00011 -0.00016 -0.00005 2.07462 A31 1.89759 -0.00001 0.00015 -0.00018 -0.00003 1.89755 A32 1.90855 0.00000 -0.00004 0.00006 0.00002 1.90857 A33 1.95331 0.00000 -0.00011 0.00014 0.00004 1.95335 A34 1.90441 0.00000 0.00000 -0.00001 -0.00001 1.90440 A35 1.89883 0.00000 0.00001 -0.00002 -0.00001 1.89882 A36 1.90062 -0.00000 -0.00001 0.00001 0.00000 1.90063 A37 1.76590 -0.00000 -0.00006 0.00007 0.00001 1.76591 A38 1.94144 0.00000 -0.00002 0.00009 0.00007 1.94151 A39 1.94256 0.00000 0.00005 -0.00000 0.00005 1.94261 A40 1.94439 0.00000 0.00003 -0.00005 -0.00001 1.94437 A41 1.97394 -0.00000 -0.00002 -0.00005 -0.00007 1.97387 A42 1.89425 -0.00000 0.00001 -0.00004 -0.00004 1.89421 A43 1.87802 0.00000 -0.00005 0.00014 0.00009 1.87811 A44 1.93030 -0.00000 0.00006 -0.00004 0.00001 1.93032 A45 1.94982 -0.00000 0.00015 -0.00022 -0.00007 1.94975 A46 1.88833 0.00001 0.00005 0.00001 0.00007 1.88840 A47 1.89765 -0.00000 -0.00011 0.00007 -0.00005 1.89760 A48 1.91799 -0.00000 -0.00010 0.00005 -0.00005 1.91794 A49 1.77803 -0.00000 0.00013 -0.00012 0.00001 1.77804 A50 1.93609 0.00000 -0.00012 0.00020 0.00008 1.93617 A51 1.93426 0.00001 0.00003 0.00003 0.00006 1.93432 A52 1.94502 0.00000 0.00001 -0.00005 -0.00004 1.94497 A53 1.97427 -0.00000 -0.00005 0.00000 -0.00005 1.97422 A54 1.89491 -0.00000 0.00000 -0.00005 -0.00005 1.89485 D1 3.10655 0.00001 0.00080 0.00022 0.00102 3.10757 D2 1.01607 0.00001 0.00084 0.00020 0.00104 1.01711 D3 -1.09950 0.00001 0.00083 0.00022 0.00105 -1.09845 D4 -3.07294 0.00001 -0.00035 0.00027 -0.00009 -3.07302 D5 -0.77136 0.00000 -0.00039 0.00029 -0.00010 -0.77146 D6 1.31385 0.00001 -0.00056 0.00050 -0.00006 1.31379 D7 1.38754 0.00001 0.00067 0.00008 0.00075 1.38829 D8 -0.83256 0.00000 0.00064 0.00004 0.00068 -0.83188 D9 -3.00904 0.00001 0.00063 0.00012 0.00076 -3.00829 D10 1.08892 -0.00000 -0.00045 -0.00012 -0.00057 1.08835 D11 -0.79902 -0.00001 -0.00049 -0.00006 -0.00054 -0.79956 D12 -3.08234 0.00000 -0.00050 0.00004 -0.00046 -3.08280 D13 3.09787 0.00001 -0.00012 -0.00011 -0.00024 3.09763 D14 -0.04140 0.00001 -0.00055 0.00023 -0.00032 -0.04171 D15 -0.86990 -0.00002 -0.00197 -0.00055 -0.00252 -0.87241 D16 1.25125 -0.00002 -0.00196 -0.00056 -0.00252 1.24873 D17 -2.95174 -0.00002 -0.00190 -0.00060 -0.00250 -2.95424 D18 -0.31944 0.00001 0.00037 0.00023 0.00061 -0.31883 D19 -2.94390 -0.00000 -0.00039 0.00006 -0.00033 -2.94422 D20 2.82032 0.00001 0.00071 -0.00004 0.00067 2.82099 D21 0.19586 -0.00000 -0.00006 -0.00021 -0.00026 0.19560 D22 -0.31006 -0.00000 0.00052 -0.00041 0.00012 -0.30994 D23 -2.99962 0.00000 0.00028 -0.00006 0.00022 -2.99941 D24 2.83364 -0.00000 0.00014 -0.00010 0.00004 2.83368 D25 0.14408 0.00000 -0.00010 0.00025 0.00014 0.14422 D26 2.80597 -0.00000 -0.00009 -0.00029 -0.00038 2.80559 D27 0.72823 -0.00000 -0.00015 -0.00021 -0.00036 0.72787 D28 -1.37929 -0.00001 -0.00004 -0.00035 -0.00040 -1.37969 D29 -0.90050 0.00000 0.00070 -0.00009 0.00061 -0.89989 D30 -2.97823 0.00000 0.00063 -0.00000 0.00063 -2.97760 D31 1.19743 0.00000 0.00074 -0.00015 0.00059 1.19802 D32 -0.42603 0.00000 0.00022 0.00006 0.00028 -0.42576 D33 1.64077 0.00000 0.00022 0.00008 0.00030 1.64106 D34 -2.52768 0.00000 0.00025 0.00008 0.00033 -2.52735 D35 -3.06139 -0.00001 -0.00047 -0.00012 -0.00059 -3.06198 D36 -0.99459 -0.00000 -0.00047 -0.00010 -0.00057 -0.99516 D37 1.12015 -0.00000 -0.00045 -0.00009 -0.00054 1.11961 D38 2.95889 0.00001 -0.00022 0.00012 -0.00010 2.95879 D39 0.89974 -0.00000 -0.00029 0.00005 -0.00024 0.89950 D40 -1.24263 0.00000 -0.00030 0.00016 -0.00014 -1.24277 D41 -0.66935 0.00001 0.00001 -0.00019 -0.00018 -0.66953 D42 -2.72850 -0.00000 -0.00006 -0.00027 -0.00033 -2.72883 D43 1.41231 0.00000 -0.00007 -0.00015 -0.00022 1.41209 D44 -0.39635 -0.00000 0.00022 -0.00018 0.00004 -0.39632 D45 1.67548 -0.00000 0.00024 -0.00021 0.00003 1.67551 D46 -2.50141 0.00000 0.00018 -0.00013 0.00005 -2.50136 D47 -3.12060 -0.00000 0.00002 0.00011 0.00013 -3.12047 D48 -1.04876 -0.00000 0.00004 0.00008 0.00012 -1.04864 D49 1.05753 0.00000 -0.00002 0.00016 0.00015 1.05767 D50 0.47226 -0.00000 -0.00024 0.00004 -0.00020 0.47206 D51 -1.59321 -0.00000 -0.00017 -0.00011 -0.00028 -1.59349 D52 2.54914 0.00000 -0.00014 0.00000 -0.00014 2.54900 D53 -1.59241 -0.00000 -0.00019 -0.00008 -0.00028 -1.59268 D54 2.62531 -0.00001 -0.00013 -0.00023 -0.00036 2.62495 D55 0.48447 -0.00000 -0.00010 -0.00012 -0.00022 0.48425 D56 2.55152 0.00000 -0.00022 0.00005 -0.00017 2.55135 D57 0.48605 -0.00000 -0.00015 -0.00010 -0.00025 0.48580 D58 -1.65478 0.00000 -0.00013 0.00001 -0.00011 -1.65489 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005068 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-1.129608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421190 -0.368956 0.589441 2 1 0 0.735868 -0.934886 1.203579 3 1 0 0.942622 0.532557 0.233824 4 1 0 2.293336 -0.103693 1.174300 5 8 0 1.782487 -1.201789 -0.496102 6 15 0 2.763894 -0.636677 -1.630399 7 7 0 2.830123 -1.836734 -2.709466 8 8 0 2.420643 0.716504 -2.050538 9 8 0 4.188612 -0.657738 -0.933228 10 6 0 4.812908 -1.839738 -0.486469 11 1 0 4.139757 -2.430380 0.122149 12 1 0 5.146603 -2.429160 -1.328436 13 1 0 5.663271 -1.537499 0.107337 14 6 0 2.058782 -2.239685 -3.647769 15 7 0 2.422490 -3.285583 -4.446259 16 7 0 0.838521 -1.803564 -4.057822 17 6 0 3.791112 -3.729598 -4.549578 18 6 0 1.536301 -3.390569 -5.583110 19 6 0 -0.064848 -0.972147 -3.286133 20 6 0 0.284608 -2.710091 -5.045551 21 1 0 3.800416 -4.739262 -4.942040 22 1 0 4.241955 -3.727261 -3.571322 23 1 0 4.376244 -3.091954 -5.208725 24 1 0 1.937116 -2.860930 -6.445956 25 1 0 1.372150 -4.424248 -5.859687 26 1 0 -0.857129 -0.647285 -3.948299 27 1 0 0.445430 -0.098383 -2.918396 28 1 0 -0.505279 -1.518996 -2.457464 29 1 0 -0.389363 -3.426969 -4.580679 30 1 0 -0.261818 -2.165286 -5.804201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080328 0.000000 3 H 1.080841 1.771034 0.000000 4 H 1.083081 1.765629 1.764579 0.000000 5 O 1.415115 2.013843 2.060612 2.063256 0.000000 6 P 2.608106 3.497606 2.856478 2.893412 1.602853 7 N 3.875855 4.528924 4.223642 4.286631 2.529758 8 O 3.024338 4.019307 2.727030 3.329941 2.550169 9 O 3.171836 4.069914 3.649009 2.888029 2.505296 10 C 3.850264 4.505249 4.596272 3.481415 3.096857 11 H 3.443609 3.872009 4.360406 3.151153 2.729174 12 H 4.669197 5.300805 5.374559 4.451137 3.676479 13 H 4.426417 5.083717 5.156128 3.814534 3.941741 14 C 4.675478 5.195015 4.898766 5.279188 3.329650 15 N 5.904878 6.347529 6.218631 6.460014 4.511711 16 N 4.898434 5.333617 4.887384 5.690444 3.733504 17 C 6.581790 7.088282 7.011476 6.939258 5.182187 18 C 6.873411 7.261558 7.041314 7.552434 5.543376 19 C 4.194308 4.560707 3.958438 5.119640 3.354051 20 C 6.206920 6.512036 6.230533 7.036678 5.021563 21 H 7.440267 7.850692 7.921404 7.821088 6.029272 22 H 6.045401 6.549021 6.596271 6.280788 4.678031 23 H 7.054487 7.682637 7.385674 7.349232 5.701676 24 H 7.481505 7.979225 7.558058 8.111569 6.178788 25 H 7.618336 7.903810 7.866720 8.306188 6.270619 26 H 5.085202 5.400203 4.703326 6.038372 4.380948 27 H 3.651060 4.216014 3.252964 4.490540 2.978714 28 H 3.783847 3.909586 3.680804 4.798441 3.030088 29 H 6.273729 6.397988 6.374281 7.166646 5.133432 30 H 6.851129 7.184584 6.722111 7.712228 5.769179 6 7 8 9 10 6 P 0.000000 7 N 1.615211 0.000000 8 O 1.457888 2.668498 0.000000 9 O 1.586289 2.527953 2.502526 0.000000 10 C 2.637118 2.978785 3.834529 1.409419 0.000000 11 H 2.860383 3.175783 4.192708 2.063606 1.082777 12 H 2.996912 2.761212 4.224629 2.052285 1.080592 13 H 3.498227 4.006326 4.500176 2.007828 1.080311 14 C 2.671441 1.279745 3.379518 3.795717 4.211767 15 N 3.881021 2.298212 4.664352 4.729285 4.846080 16 N 3.310750 2.405336 3.589295 4.722194 5.343372 17 C 4.375265 2.809350 5.281213 4.761546 4.596139 18 C 4.971402 3.513718 5.489005 6.010369 6.254357 19 C 3.294811 3.075860 3.248985 4.871031 5.690636 20 C 4.702038 3.563662 5.027355 6.030307 6.484461 21 H 5.373319 3.788209 6.326922 5.734118 5.411515 22 H 3.937456 2.512003 5.037559 4.047760 3.661291 23 H 4.629522 3.195679 5.320044 4.923463 4.904938 24 H 5.368469 3.975902 5.687841 6.349288 6.695409 25 H 5.845470 4.329527 6.483539 6.810951 6.884037 26 H 4.299369 4.067594 4.025569 5.877947 6.749483 27 H 2.706284 2.958424 2.306227 4.273778 5.293529 28 H 3.485687 3.359965 3.704601 5.009758 5.680739 29 H 5.141294 4.049120 5.609466 6.475368 6.807751 30 H 5.377007 4.386961 5.439697 6.767969 7.357791 11 12 13 14 15 11 H 0.000000 12 H 1.765768 0.000000 13 H 1.765942 1.767329 0.000000 14 C 4.310348 3.866502 5.252259 0.000000 15 N 4.954868 4.227891 5.856081 1.365200 0.000000 16 N 5.363135 5.138141 6.379463 1.359185 2.203684 17 C 4.861538 3.728840 5.476964 2.456433 1.442550 18 C 6.344283 5.662229 7.269590 2.311508 1.445263 19 C 5.605491 5.754536 6.681812 2.499448 3.589530 20 C 6.453334 6.126569 7.540373 2.307113 2.293661 21 H 5.576029 4.495211 6.262406 3.310032 2.063411 22 H 3.915874 2.744812 4.510846 2.642909 2.066651 23 H 5.376971 4.011158 5.686236 2.921228 2.106181 24 H 6.940965 6.056091 7.653845 2.868902 2.101121 25 H 6.886037 6.225681 7.896354 3.183765 2.097034 26 H 6.687065 6.788487 7.730218 3.335955 4.238453 27 H 5.322704 5.482839 6.200966 2.778501 4.049861 28 H 5.390860 5.834969 6.680535 2.917298 3.955751 29 H 6.604748 6.497662 7.885554 2.876348 2.818612 30 H 7.386864 7.025177 8.393275 3.168741 3.210075 16 17 18 19 20 16 N 0.000000 17 C 3.559386 0.000000 18 C 2.309110 2.503458 0.000000 19 C 1.450114 4.905941 3.699803 0.000000 20 C 1.450593 3.685234 1.522746 2.497622 0.000000 21 H 4.262980 1.083298 2.712225 5.645658 4.060684 22 H 3.939626 1.077149 3.388394 5.120599 4.343797 23 H 3.937005 1.087863 2.880037 5.283298 4.112654 24 H 2.833394 2.790723 1.088886 4.190447 2.171329 25 H 3.224820 2.837305 1.082558 4.539288 2.187212 26 H 2.055287 5.609664 3.990830 1.082455 2.600518 27 H 2.088169 5.200006 4.373693 1.076605 3.372190 28 H 2.109010 5.265232 4.176182 1.086147 2.956488 29 H 2.101552 4.191529 2.171261 2.794156 1.088236 30 H 2.095574 4.521879 2.187105 2.793393 1.082102 21 22 23 24 25 21 H 0.000000 22 H 1.760105 0.000000 23 H 1.765311 1.761458 0.000000 24 H 3.043318 3.785014 2.744714 0.000000 25 H 2.614916 3.736065 3.350125 1.762629 0.000000 26 H 6.278896 5.969005 5.912129 4.352738 4.784197 27 H 6.073617 5.292321 5.445949 4.722337 5.312542 28 H 5.923026 5.352881 5.820042 4.865609 4.851839 29 H 4.405332 4.749534 4.818473 3.035155 2.394442 30 H 4.885736 5.263979 4.767066 2.393967 2.788519 26 27 28 29 30 26 H 0.000000 27 H 1.748900 0.000000 28 H 1.762461 1.770438 0.000000 29 H 2.888833 3.813076 2.856893 0.000000 30 H 2.470445 3.619414 3.417253 1.762134 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065589 1.462617 0.975807 2 1 0 3.150312 1.867267 1.973900 3 1 0 3.046103 2.264244 0.251079 4 1 0 3.913903 0.819885 0.774997 5 8 0 1.858972 0.724477 0.933690 6 15 0 1.409390 0.026723 -0.437497 7 7 0 -0.036360 -0.603220 -0.088373 8 8 0 1.575834 0.897585 -1.594793 9 8 0 2.369067 -1.231663 -0.546117 10 6 0 2.377185 -2.280815 0.394988 11 1 0 2.449199 -1.898045 1.405288 12 1 0 1.481097 -2.877182 0.299845 13 1 0 3.244155 -2.887554 0.177498 14 6 0 -1.221361 -0.128203 0.000388 15 7 0 -2.279839 -0.945927 0.273744 16 7 0 -1.694261 1.138860 -0.134894 17 6 0 -2.208223 -2.375663 0.095763 18 6 0 -3.528784 -0.249041 0.065722 19 6 0 -0.898414 2.349307 -0.069505 20 6 0 -3.092639 1.198711 0.246126 21 1 0 -2.998267 -2.838164 0.674950 22 1 0 -1.255742 -2.732268 0.450532 23 1 0 -2.325117 -2.661391 -0.947377 24 1 0 -3.916706 -0.425283 -0.936340 25 1 0 -4.276897 -0.559780 0.783844 26 1 0 -1.523430 3.170208 -0.396897 27 1 0 -0.054009 2.283806 -0.734161 28 1 0 -0.557844 2.552143 0.941725 29 1 0 -3.200491 1.520729 1.280017 30 1 0 -3.634990 1.887894 -0.387772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0182695 0.4537222 0.3552781 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6550620887 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000067 -0.000026 -0.000033 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) = -1003.12698675 A.U. after 7 cycles NFock= 7 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 -0.000004373 0.000005287 -0.000002037 2 1 0.000002612 -0.000003690 -0.000000449 3 1 -0.000001691 -0.000001107 -0.000000960 4 1 0.000001098 0.000001570 -0.000001622 5 8 -0.000000004 0.000008536 0.000006384 6 15 0.000003774 -0.000033902 -0.000054717 7 7 0.000007774 0.000023078 0.000016070 8 8 0.000001291 -0.000008962 0.000014085 9 8 -0.000001898 -0.000000039 0.000032390 10 6 0.000005093 0.000002509 -0.000015338 11 1 -0.000001004 0.000004726 0.000005053 12 1 -0.000005832 -0.000004128 0.000002917 13 1 0.000003171 0.000002037 -0.000005148 14 6 -0.000042446 -0.000013098 -0.000012654 15 7 0.000016963 0.000020069 0.000001322 16 7 0.000014222 0.000013419 -0.000000979 17 6 -0.000008482 -0.000010272 0.000001227 18 6 0.000002009 0.000005972 -0.000003939 19 6 -0.000003745 -0.000005739 0.000000922 20 6 0.000010906 0.000001062 0.000016211 21 1 0.000001896 -0.000005592 -0.000002840 22 1 -0.000002682 0.000002388 -0.000003601 23 1 0.000000675 0.000001311 -0.000001379 24 1 0.000004675 -0.000003609 0.000001152 25 1 0.000005058 -0.000002926 0.000001809 26 1 0.000005386 -0.000007476 0.000000314 27 1 -0.000003362 0.000000802 -0.000004640 28 1 -0.000006677 0.000001720 0.000005195 29 1 -0.000005646 0.000004315 0.000004419 30 1 0.000001241 0.000001739 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054717 RMS 0.000011177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033259 RMS 0.000006448 Search for a local minimum. Step number 38 out of a maximum of 152 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 30 31 32 33 34 35 36 37 38 DE= -1.58D-07 DEPred=-1.13D-08 R= 1.40D+01 Trust test= 1.40D+01 RLast= 5.45D-03 DXMaxT set to 2.54D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00172 0.00254 0.00307 0.00588 0.00646 Eigenvalues --- 0.01011 0.01221 0.01785 0.01900 0.02034 Eigenvalues --- 0.02425 0.03785 0.04604 0.05122 0.05186 Eigenvalues --- 0.05644 0.06211 0.07411 0.07717 0.08026 Eigenvalues --- 0.08086 0.08407 0.08442 0.08968 0.10348 Eigenvalues --- 0.10368 0.10720 0.10730 0.10796 0.15014 Eigenvalues --- 0.15410 0.15818 0.15966 0.15983 0.16002 Eigenvalues --- 0.16043 0.16098 0.16143 0.16203 0.16422 Eigenvalues --- 0.16510 0.17231 0.17294 0.18487 0.19584 Eigenvalues --- 0.21560 0.22795 0.23599 0.24383 0.24876 Eigenvalues --- 0.25290 0.25827 0.26213 0.28353 0.31344 Eigenvalues --- 0.32011 0.33569 0.33655 0.33789 0.33846 Eigenvalues --- 0.33915 0.34009 0.34116 0.34141 0.34339 Eigenvalues --- 0.34752 0.35022 0.35162 0.35279 0.35660 Eigenvalues --- 0.36736 0.39117 0.40886 0.43156 0.43285 Eigenvalues --- 0.44035 0.46954 0.47769 0.49138 0.52484 Eigenvalues --- 0.69816 0.80363 0.86031 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.19871635D-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: 2.32225 -1.03311 -0.32374 -0.05153 0.08614 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147215 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R2 2.04249 0.00000 -0.00000 0.00001 0.00001 2.04250 R3 2.04673 0.00000 -0.00001 0.00001 -0.00000 2.04672 R4 2.67418 -0.00000 0.00005 -0.00004 0.00002 2.67419 R5 3.02895 -0.00000 -0.00010 0.00006 -0.00004 3.02892 R6 3.05231 -0.00003 0.00014 -0.00010 0.00004 3.05235 R7 2.75501 -0.00001 0.00001 -0.00001 0.00000 2.75501 R8 2.99765 0.00001 0.00004 0.00003 0.00007 2.99772 R9 2.41837 0.00000 -0.00006 0.00003 -0.00003 2.41834 R10 2.66342 -0.00001 -0.00005 0.00000 -0.00004 2.66337 R11 2.04615 0.00000 0.00003 -0.00000 0.00002 2.04618 R12 2.04202 -0.00000 -0.00000 -0.00001 -0.00001 2.04201 R13 2.04149 0.00000 -0.00001 0.00000 -0.00000 2.04149 R14 2.57985 -0.00000 -0.00008 -0.00002 -0.00010 2.57975 R15 2.56849 -0.00001 0.00011 -0.00005 0.00005 2.56854 R16 2.72602 -0.00000 -0.00006 0.00002 -0.00004 2.72598 R17 2.73115 -0.00001 -0.00006 -0.00001 -0.00007 2.73108 R18 2.74032 0.00000 -0.00007 0.00005 -0.00002 2.74030 R19 2.74122 -0.00002 -0.00013 0.00001 -0.00011 2.74111 R20 2.04714 0.00001 -0.00001 0.00002 0.00002 2.04715 R21 2.03552 -0.00000 0.00002 -0.00002 0.00000 2.03552 R22 2.05576 0.00000 -0.00002 0.00001 -0.00001 2.05576 R23 2.87757 0.00001 0.00006 0.00002 0.00008 2.87765 R24 2.05770 -0.00000 -0.00001 0.00000 -0.00001 2.05769 R25 2.04574 0.00000 0.00002 -0.00001 0.00001 2.04575 R26 2.04554 -0.00001 0.00003 -0.00003 -0.00001 2.04554 R27 2.03449 -0.00000 -0.00002 0.00000 -0.00002 2.03447 R28 2.05252 0.00001 0.00007 -0.00002 0.00005 2.05257 R29 2.05647 0.00000 0.00001 0.00000 0.00002 2.05648 R30 2.04488 -0.00000 0.00002 -0.00001 0.00001 2.04489 A1 1.92101 0.00000 0.00001 0.00000 0.00001 1.92101 A2 1.90937 0.00000 0.00003 -0.00001 0.00002 1.90939 A3 1.86475 -0.00000 -0.00001 -0.00002 -0.00003 1.86472 A4 1.90703 0.00000 -0.00001 -0.00000 -0.00001 1.90701 A5 1.93001 -0.00000 -0.00005 0.00002 -0.00003 1.92998 A6 1.93134 -0.00000 0.00004 0.00001 0.00004 1.93138 A7 2.08483 -0.00000 -0.00006 -0.00001 -0.00006 2.08476 A8 1.80897 0.00001 -0.00001 0.00003 0.00001 1.80899 A9 1.96820 -0.00001 0.00015 -0.00014 0.00001 1.96821 A10 1.80721 -0.00000 0.00002 -0.00006 -0.00004 1.80718 A11 2.10219 0.00000 -0.00010 0.00004 -0.00006 2.10214 A12 1.82030 0.00001 -0.00001 0.00014 0.00013 1.82042 A13 1.92884 -0.00000 -0.00004 -0.00000 -0.00005 1.92879 A14 2.34486 -0.00001 0.00003 -0.00003 -0.00000 2.34486 A15 2.15110 0.00000 0.00006 -0.00003 0.00003 2.15113 A16 1.93935 -0.00001 -0.00008 -0.00004 -0.00012 1.93923 A17 1.92543 0.00001 0.00011 0.00003 0.00014 1.92557 A18 1.86321 -0.00000 0.00001 -0.00003 -0.00003 1.86319 A19 1.90965 0.00000 -0.00002 0.00001 -0.00001 1.90964 A20 1.91029 0.00000 -0.00001 0.00001 0.00001 1.91030 A21 1.91538 0.00000 -0.00001 0.00002 0.00001 1.91539 A22 2.10538 -0.00001 0.00009 -0.00005 0.00004 2.10542 A23 2.29333 0.00000 0.00002 -0.00007 -0.00005 2.29329 A24 1.88447 0.00001 -0.00011 0.00012 0.00001 1.88447 A25 2.12994 0.00002 0.00010 0.00010 0.00020 2.13014 A26 1.93090 -0.00000 0.00021 -0.00008 0.00013 1.93103 A27 2.09792 -0.00001 0.00038 -0.00015 0.00023 2.09815 A28 2.19286 0.00002 -0.00007 0.00005 -0.00002 2.19284 A29 1.92594 -0.00001 0.00010 -0.00012 -0.00001 1.92593 A30 2.07462 -0.00001 -0.00003 -0.00003 -0.00006 2.07456 A31 1.89755 0.00000 -0.00000 0.00005 0.00005 1.89761 A32 1.90857 -0.00000 0.00001 -0.00002 -0.00001 1.90856 A33 1.95335 -0.00000 0.00002 -0.00003 -0.00001 1.95334 A34 1.90440 0.00000 -0.00003 0.00003 -0.00000 1.90440 A35 1.89882 -0.00000 -0.00002 0.00001 -0.00002 1.89880 A36 1.90063 0.00000 0.00001 -0.00003 -0.00002 1.90061 A37 1.76591 -0.00000 0.00003 -0.00003 -0.00000 1.76590 A38 1.94151 -0.00000 0.00010 -0.00009 0.00001 1.94151 A39 1.94261 -0.00000 0.00005 -0.00008 -0.00003 1.94258 A40 1.94437 0.00001 -0.00000 0.00007 0.00007 1.94445 A41 1.97387 0.00000 -0.00012 0.00010 -0.00002 1.97385 A42 1.89421 -0.00000 -0.00004 0.00002 -0.00002 1.89419 A43 1.87811 -0.00001 0.00012 -0.00015 -0.00003 1.87809 A44 1.93032 0.00000 0.00002 0.00003 0.00005 1.93036 A45 1.94975 0.00001 -0.00005 0.00010 0.00005 1.94980 A46 1.88840 0.00000 0.00014 -0.00010 0.00004 1.88844 A47 1.89760 -0.00000 -0.00009 0.00002 -0.00007 1.89753 A48 1.91794 -0.00000 -0.00012 0.00008 -0.00004 1.91790 A49 1.77804 0.00001 0.00006 0.00003 0.00009 1.77813 A50 1.93617 -0.00001 0.00009 -0.00009 -0.00000 1.93617 A51 1.93432 -0.00000 0.00007 -0.00007 -0.00000 1.93432 A52 1.94497 0.00001 -0.00004 0.00008 0.00004 1.94501 A53 1.97422 -0.00000 -0.00009 0.00001 -0.00007 1.97415 A54 1.89485 0.00000 -0.00007 0.00003 -0.00005 1.89481 D1 3.10757 0.00001 0.00150 0.00011 0.00162 3.10918 D2 1.01711 0.00001 0.00153 0.00011 0.00164 1.01875 D3 -1.09845 0.00000 0.00155 0.00009 0.00165 -1.09680 D4 -3.07302 0.00001 -0.00007 0.00015 0.00008 -3.07294 D5 -0.77146 0.00001 -0.00010 0.00012 0.00003 -0.77144 D6 1.31379 -0.00000 -0.00006 0.00001 -0.00005 1.31374 D7 1.38829 -0.00000 0.00119 -0.00046 0.00073 1.38902 D8 -0.83188 0.00000 0.00106 -0.00032 0.00074 -0.83114 D9 -3.00829 -0.00000 0.00120 -0.00047 0.00073 -3.00755 D10 1.08835 0.00001 -0.00083 0.00013 -0.00069 1.08766 D11 -0.79956 -0.00000 -0.00082 0.00008 -0.00074 -0.80030 D12 -3.08280 -0.00001 -0.00065 -0.00007 -0.00073 -3.08352 D13 3.09763 -0.00000 -0.00027 -0.00022 -0.00049 3.09715 D14 -0.04171 -0.00000 -0.00042 -0.00005 -0.00047 -0.04219 D15 -0.87241 -0.00001 -0.00371 -0.00034 -0.00405 -0.87646 D16 1.24873 -0.00001 -0.00371 -0.00033 -0.00404 1.24469 D17 -2.95424 -0.00001 -0.00366 -0.00031 -0.00397 -2.95821 D18 -0.31883 -0.00000 0.00084 -0.00008 0.00076 -0.31807 D19 -2.94422 0.00000 -0.00059 0.00021 -0.00038 -2.94461 D20 2.82099 -0.00000 0.00097 -0.00022 0.00075 2.82174 D21 0.19560 -0.00000 -0.00046 0.00007 -0.00039 0.19520 D22 -0.30994 -0.00001 0.00030 -0.00038 -0.00008 -0.31003 D23 -2.99941 0.00000 0.00030 -0.00015 0.00015 -2.99925 D24 2.83368 -0.00000 0.00015 -0.00022 -0.00007 2.83361 D25 0.14422 0.00000 0.00016 0.00001 0.00016 0.14438 D26 2.80559 -0.00000 -0.00052 0.00001 -0.00051 2.80508 D27 0.72787 -0.00000 -0.00049 -0.00004 -0.00054 0.72733 D28 -1.37969 -0.00000 -0.00053 0.00003 -0.00050 -1.38019 D29 -0.89989 0.00000 0.00099 -0.00028 0.00071 -0.89918 D30 -2.97760 -0.00000 0.00102 -0.00033 0.00069 -2.97692 D31 1.19802 0.00000 0.00098 -0.00026 0.00072 1.19874 D32 -0.42576 0.00000 0.00058 -0.00011 0.00047 -0.42529 D33 1.64106 0.00001 0.00064 -0.00008 0.00056 1.64162 D34 -2.52735 0.00000 0.00068 -0.00017 0.00051 -2.52684 D35 -3.06198 -0.00001 -0.00073 0.00009 -0.00064 -3.06262 D36 -0.99516 -0.00000 -0.00067 0.00012 -0.00055 -0.99572 D37 1.11961 -0.00001 -0.00063 0.00003 -0.00060 1.11901 D38 2.95879 0.00000 0.00009 0.00027 0.00037 2.95916 D39 0.89950 0.00001 -0.00015 0.00046 0.00031 0.89980 D40 -1.24277 0.00000 0.00002 0.00027 0.00029 -1.24248 D41 -0.66953 -0.00000 0.00012 0.00001 0.00013 -0.66941 D42 -2.72883 0.00000 -0.00013 0.00019 0.00007 -2.72876 D43 1.41209 -0.00000 0.00005 0.00000 0.00005 1.41214 D44 -0.39632 -0.00000 0.00021 -0.00008 0.00013 -0.39619 D45 1.67551 0.00001 0.00023 -0.00001 0.00022 1.67573 D46 -2.50136 0.00000 0.00024 -0.00008 0.00016 -2.50120 D47 -3.12047 -0.00000 0.00023 0.00011 0.00033 -3.12014 D48 -1.04864 0.00000 0.00025 0.00018 0.00043 -1.04821 D49 1.05767 -0.00000 0.00026 0.00010 0.00037 1.05804 D50 0.47206 0.00000 -0.00048 0.00014 -0.00034 0.47172 D51 -1.59349 0.00000 -0.00060 0.00019 -0.00041 -1.59390 D52 2.54900 0.00000 -0.00041 0.00008 -0.00033 2.54867 D53 -1.59268 0.00000 -0.00061 0.00023 -0.00038 -1.59307 D54 2.62495 0.00000 -0.00073 0.00028 -0.00045 2.62450 D55 0.48425 0.00000 -0.00054 0.00017 -0.00037 0.48389 D56 2.55135 -0.00000 -0.00047 0.00008 -0.00039 2.55096 D57 0.48580 -0.00000 -0.00058 0.00013 -0.00046 0.48535 D58 -1.65489 -0.00000 -0.00039 0.00002 -0.00037 -1.65527 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008436 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-1.092193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421422 -0.369284 0.589661 2 1 0 0.737617 -0.935897 1.204856 3 1 0 0.941145 0.531348 0.234109 4 1 0 2.293840 -0.102436 1.173390 5 8 0 1.782652 -1.202167 -0.495877 6 15 0 2.763724 -0.636913 -1.630363 7 7 0 2.829931 -1.836967 -2.709467 8 8 0 2.420148 0.716188 -2.050499 9 8 0 4.188568 -0.657591 -0.933355 10 6 0 4.812863 -1.839281 -0.485847 11 1 0 4.140987 -2.427421 0.126613 12 1 0 5.142858 -2.431350 -1.327409 13 1 0 5.665664 -1.536661 0.104252 14 6 0 2.058787 -2.239627 -3.648037 15 7 0 2.422618 -3.285203 -4.446800 16 7 0 0.838570 -1.803345 -4.058144 17 6 0 3.791019 -3.729964 -4.549531 18 6 0 1.536425 -3.390263 -5.583595 19 6 0 -0.064932 -0.972272 -3.286262 20 6 0 0.284757 -2.709611 -5.046079 21 1 0 3.799998 -4.739602 -4.942087 22 1 0 4.241414 -3.727946 -3.571068 23 1 0 4.376803 -3.092573 -5.208338 24 1 0 1.937296 -2.860835 -6.446541 25 1 0 1.372181 -4.423981 -5.859995 26 1 0 -0.857290 -0.647457 -3.948353 27 1 0 0.445147 -0.098499 -2.918306 28 1 0 -0.505313 -1.519364 -2.457692 29 1 0 -0.389480 -3.426415 -4.581458 30 1 0 -0.261420 -2.164612 -5.804777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080326 0.000000 3 H 1.080844 1.771040 0.000000 4 H 1.083079 1.765638 1.764573 0.000000 5 O 1.415123 2.013824 2.060604 2.063291 0.000000 6 P 2.608047 3.497566 2.857077 2.892661 1.602833 7 N 3.875853 4.528976 4.223869 4.286324 2.529772 8 O 3.024260 4.019656 2.727829 3.328597 2.550164 9 O 3.171718 4.069209 3.649974 2.887311 2.505271 10 C 3.849608 4.503578 4.596566 3.480686 3.096481 11 H 3.441856 3.869132 4.359457 3.148531 2.729558 12 H 4.666514 5.296687 5.373110 4.449128 3.673326 13 H 4.428542 5.085066 5.158935 3.816970 3.943326 14 C 4.675735 5.195745 4.898825 5.279109 3.329968 15 N 5.905160 6.348203 6.218660 6.460118 4.512027 16 N 4.898810 5.334962 4.887202 5.690329 3.733959 17 C 6.581827 7.088232 7.011688 6.939187 5.182220 18 C 6.873764 7.262580 7.041241 7.552505 5.543760 19 C 4.194714 4.562406 3.958039 5.119464 3.354500 20 C 6.207310 6.513472 6.230172 7.036730 5.021993 21 H 7.440265 7.850558 7.921425 7.821182 6.029256 22 H 6.045215 6.548402 6.596418 6.280704 4.677806 23 H 7.054599 7.682707 7.386256 7.348885 5.701802 24 H 7.482118 7.980506 7.558459 8.111672 6.179441 25 H 7.618468 7.904525 7.866332 8.306245 6.270752 26 H 5.085615 5.402082 4.702865 6.038122 4.381392 27 H 3.651338 4.217492 3.252759 4.489950 2.979122 28 H 3.784356 3.911465 3.680143 4.798718 3.030531 29 H 6.274224 6.399566 6.373706 7.167099 5.133947 30 H 6.851569 7.186290 6.721793 7.712116 5.769658 6 7 8 9 10 6 P 0.000000 7 N 1.615233 0.000000 8 O 1.457889 2.668476 0.000000 9 O 1.586326 2.528122 2.502517 0.000000 10 C 2.637153 2.979348 3.834533 1.409397 0.000000 11 H 2.861772 3.179757 4.193254 2.063515 1.082789 12 H 2.995340 2.759168 4.224098 2.052357 1.080587 13 H 3.498528 4.006069 4.500184 2.007786 1.080308 14 C 2.671448 1.279731 3.379283 3.795827 4.212440 15 N 3.880993 2.298177 4.664054 4.729400 4.846969 16 N 3.310724 2.405322 3.588882 4.722239 5.343931 17 C 4.375367 2.809441 5.281355 4.761748 4.596996 18 C 4.971442 3.513758 5.488777 6.010499 6.255208 19 C 3.294808 3.075813 3.248636 4.871085 5.690951 20 C 4.701964 3.563589 5.026877 6.030342 6.485131 21 H 5.373401 3.788260 6.326999 5.734435 5.412563 22 H 3.937561 2.512059 5.037803 4.048136 3.662266 23 H 4.629708 3.195891 5.320442 4.923419 4.905386 24 H 5.368834 3.976282 5.688007 6.349624 6.696441 25 H 5.845345 4.329376 6.483196 6.810985 6.884797 26 H 4.299411 4.067600 4.025293 5.878010 6.749817 27 H 2.706378 2.958560 2.305956 4.273852 5.293781 28 H 3.485656 3.359779 3.704298 5.009868 5.680979 29 H 5.141301 4.049110 5.609004 6.475613 6.808626 30 H 5.376903 4.386883 5.439156 6.767885 7.358343 11 12 13 14 15 11 H 0.000000 12 H 1.765769 0.000000 13 H 1.765953 1.767328 0.000000 14 C 4.314951 3.864397 5.251990 0.000000 15 N 4.960312 4.226035 5.855496 1.365146 0.000000 16 N 5.367272 5.135970 6.379459 1.359212 2.203670 17 C 4.866766 3.727725 5.475634 2.456506 1.442528 18 C 6.349590 5.660477 7.268980 2.311539 1.445226 19 C 5.608470 5.752138 6.682355 2.499451 3.589485 20 C 6.458086 6.124302 7.540284 2.307073 2.293662 21 H 5.581593 4.494130 6.261397 3.310024 2.063435 22 H 3.921007 2.743678 4.509789 2.642892 2.066628 23 H 5.381425 4.010694 5.683805 2.921516 2.106155 24 H 6.946254 6.055212 7.652911 2.869196 2.101092 25 H 6.891445 6.223577 7.895749 3.183644 2.096986 26 H 6.690023 6.786266 7.730668 3.335971 4.238390 27 H 5.324908 5.481025 6.201449 2.778628 4.049910 28 H 5.393636 5.831904 6.681678 2.917244 3.955695 29 H 6.609769 6.495056 7.886179 2.876413 2.818859 30 H 7.391323 7.023119 8.392930 3.168678 3.209967 16 17 18 19 20 16 N 0.000000 17 C 3.559533 0.000000 18 C 2.309180 2.503574 0.000000 19 C 1.450104 4.906024 3.699833 0.000000 20 C 1.450532 3.685316 1.522788 2.497516 0.000000 21 H 4.262982 1.083306 2.712197 5.645549 4.060615 22 H 3.939629 1.077149 3.388401 5.120496 4.343708 23 H 3.937530 1.087859 2.880483 5.283850 4.113128 24 H 2.833712 2.791114 1.088883 4.190818 2.171416 25 H 3.224770 2.837209 1.082565 4.539129 2.187239 26 H 2.055256 5.609817 3.990849 1.082451 2.600338 27 H 2.088184 5.200316 4.373827 1.076593 3.372099 28 H 2.109056 5.265075 4.176151 1.086174 2.956459 29 H 2.101504 4.191626 2.171335 2.793865 1.088245 30 H 2.095524 4.521973 2.187096 2.793421 1.082108 21 22 23 24 25 21 H 0.000000 22 H 1.760111 0.000000 23 H 1.765305 1.761444 0.000000 24 H 3.043485 3.785391 2.745549 0.000000 25 H 2.614663 3.735793 3.350381 1.762616 0.000000 26 H 6.278813 5.968965 5.912858 4.353125 4.784042 27 H 6.073760 5.292507 5.446709 4.722865 5.312506 28 H 5.922657 5.352463 5.820318 4.865882 4.851541 29 H 4.405251 4.749419 4.818908 3.035177 2.394419 30 H 4.885686 5.263933 4.767595 2.393939 2.788629 26 27 28 29 30 26 H 0.000000 27 H 1.748913 0.000000 28 H 1.762436 1.770423 0.000000 29 H 2.888301 3.812834 2.856684 0.000000 30 H 2.470452 3.619361 3.417427 1.762117 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065798 1.462382 0.975775 2 1 0 3.151618 1.865374 1.974443 3 1 0 3.045374 2.265213 0.252403 4 1 0 3.913950 0.820092 0.772897 5 8 0 1.859181 0.724215 0.933842 6 15 0 1.409272 0.026865 -0.437420 7 7 0 -0.036431 -0.603160 -0.088154 8 8 0 1.575394 0.898059 -1.594514 9 8 0 2.369076 -1.231417 -0.546663 10 6 0 2.378156 -2.280449 0.394532 11 1 0 2.455024 -1.897611 1.404462 12 1 0 1.480256 -2.874646 0.303022 13 1 0 3.242794 -2.889344 0.173822 14 6 0 -1.221491 -0.128282 0.000356 15 7 0 -2.279940 -0.946067 0.273370 16 7 0 -1.694442 1.138787 -0.134961 17 6 0 -2.208160 -2.375882 0.096265 18 6 0 -3.528938 -0.249267 0.065639 19 6 0 -0.898683 2.349260 -0.069196 20 6 0 -3.092804 1.198550 0.245900 21 1 0 -2.998256 -2.838161 0.675574 22 1 0 -1.255699 -2.732176 0.451401 23 1 0 -2.324830 -2.662238 -0.946724 24 1 0 -3.917149 -0.425622 -0.936287 25 1 0 -4.276831 -0.560013 0.783999 26 1 0 -1.523767 3.170195 -0.396358 27 1 0 -0.054224 2.284038 -0.733792 28 1 0 -0.558172 2.551905 0.942120 29 1 0 -3.200788 1.520763 1.279725 30 1 0 -3.635165 1.887595 -0.388150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0183546 0.4536765 0.3552536 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6447319451 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000034 -0.000034 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) = -1003.12698687 A.U. after 7 cycles NFock= 7 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 -0.000008434 0.000001083 -0.000008304 2 1 0.000001374 -0.000001177 0.000001456 3 1 0.000000939 -0.000001451 0.000000021 4 1 -0.000000276 0.000000960 0.000000160 5 8 -0.000002547 0.000007233 0.000018966 6 15 0.000009771 -0.000036683 -0.000067647 7 7 0.000039374 0.000047196 0.000059145 8 8 0.000005585 -0.000008879 0.000015574 9 8 -0.000019530 -0.000003235 -0.000000758 10 6 0.000007730 -0.000007489 -0.000003090 11 1 -0.000000077 0.000002943 0.000001502 12 1 -0.000003412 -0.000000614 0.000000764 13 1 0.000000151 0.000001718 -0.000003079 14 6 -0.000054152 0.000001864 -0.000024892 15 7 0.000005938 -0.000005519 0.000032339 16 7 0.000042746 0.000021208 0.000017461 17 6 -0.000000830 0.000001697 -0.000008442 18 6 -0.000007199 0.000004706 -0.000005522 19 6 -0.000024812 -0.000016014 0.000018213 20 6 -0.000005764 -0.000020008 -0.000026413 21 1 -0.000003388 -0.000000988 0.000000181 22 1 -0.000002320 0.000001703 -0.000003208 23 1 0.000002398 0.000000361 -0.000002701 24 1 -0.000000244 0.000000438 0.000001419 25 1 0.000002177 0.000000192 -0.000000752 26 1 0.000005532 -0.000001315 -0.000001731 27 1 0.000003252 0.000007158 -0.000007677 28 1 0.000003953 0.000001648 -0.000007081 29 1 0.000002354 0.000001176 0.000001044 30 1 -0.000000288 0.000000088 0.000003052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067647 RMS 0.000016608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063201 RMS 0.000008367 Search for a local minimum. Step number 39 out of a maximum of 152 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 30 31 32 33 34 35 36 37 38 39 DE= -1.22D-07 DEPred=-1.09D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.26D-03 DXMaxT set to 2.54D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00168 0.00214 0.00308 0.00579 0.00597 Eigenvalues --- 0.00954 0.01251 0.01785 0.01909 0.02044 Eigenvalues --- 0.02417 0.03793 0.04597 0.05116 0.05204 Eigenvalues --- 0.05647 0.06228 0.07388 0.07724 0.08030 Eigenvalues --- 0.08115 0.08411 0.08542 0.08966 0.10348 Eigenvalues --- 0.10368 0.10726 0.10732 0.10797 0.15007 Eigenvalues --- 0.15361 0.15824 0.15961 0.15983 0.16002 Eigenvalues --- 0.16046 0.16110 0.16145 0.16217 0.16446 Eigenvalues --- 0.16482 0.17277 0.17348 0.18457 0.19259 Eigenvalues --- 0.21330 0.23172 0.23754 0.24279 0.24882 Eigenvalues --- 0.25318 0.26027 0.26264 0.28419 0.31339 Eigenvalues --- 0.32025 0.33591 0.33656 0.33798 0.33841 Eigenvalues --- 0.33937 0.34009 0.34133 0.34190 0.34256 Eigenvalues --- 0.34756 0.35025 0.35166 0.35295 0.35661 Eigenvalues --- 0.36691 0.39075 0.41243 0.43206 0.43541 Eigenvalues --- 0.44623 0.46935 0.47720 0.49153 0.52500 Eigenvalues --- 0.70343 0.81565 0.86099 1.25219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.61179349D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34254 -0.34254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057275 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R2 2.04250 -0.00000 0.00000 -0.00001 -0.00000 2.04249 R3 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R4 2.67419 -0.00000 0.00001 -0.00001 -0.00000 2.67419 R5 3.02892 0.00001 -0.00001 0.00003 0.00002 3.02894 R6 3.05235 -0.00006 0.00001 -0.00007 -0.00006 3.05229 R7 2.75501 -0.00001 0.00000 -0.00001 -0.00001 2.75500 R8 2.99772 -0.00002 0.00002 -0.00002 0.00001 2.99773 R9 2.41834 0.00003 -0.00001 0.00004 0.00003 2.41837 R10 2.66337 0.00000 -0.00001 0.00001 -0.00001 2.66336 R11 2.04618 -0.00000 0.00001 -0.00000 0.00001 2.04618 R12 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R13 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R14 2.57975 -0.00000 -0.00003 -0.00002 -0.00005 2.57970 R15 2.56854 -0.00002 0.00002 -0.00002 -0.00001 2.56853 R16 2.72598 -0.00000 -0.00001 -0.00001 -0.00002 2.72596 R17 2.73108 0.00000 -0.00002 0.00002 0.00000 2.73108 R18 2.74030 0.00000 -0.00001 0.00002 0.00001 2.74031 R19 2.74111 0.00002 -0.00004 0.00005 0.00002 2.74112 R20 2.04715 0.00000 0.00001 -0.00000 0.00000 2.04715 R21 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03551 R22 2.05576 0.00000 -0.00000 0.00001 0.00000 2.05576 R23 2.87765 -0.00001 0.00003 -0.00005 -0.00003 2.87762 R24 2.05769 -0.00000 -0.00000 -0.00000 -0.00000 2.05769 R25 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R26 2.04554 -0.00000 -0.00000 -0.00001 -0.00001 2.04553 R27 2.03447 0.00000 -0.00001 0.00002 0.00001 2.03447 R28 2.05257 -0.00001 0.00002 -0.00002 -0.00001 2.05256 R29 2.05648 -0.00000 0.00001 -0.00000 0.00000 2.05649 R30 2.04489 -0.00000 0.00000 -0.00000 0.00000 2.04489 A1 1.92101 0.00000 0.00000 0.00001 0.00002 1.92103 A2 1.90939 -0.00000 0.00001 -0.00001 -0.00000 1.90939 A3 1.86472 -0.00000 -0.00001 0.00001 -0.00001 1.86471 A4 1.90701 -0.00000 -0.00000 -0.00001 -0.00001 1.90700 A5 1.92998 -0.00000 -0.00001 -0.00000 -0.00001 1.92997 A6 1.93138 0.00000 0.00001 -0.00000 0.00001 1.93140 A7 2.08476 0.00000 -0.00002 0.00001 -0.00001 2.08475 A8 1.80899 0.00001 0.00000 0.00004 0.00005 1.80904 A9 1.96821 -0.00001 0.00000 -0.00004 -0.00003 1.96818 A10 1.80718 0.00000 -0.00001 0.00001 -0.00001 1.80717 A11 2.10214 0.00001 -0.00002 0.00004 0.00002 2.10216 A12 1.82042 -0.00002 0.00004 -0.00007 -0.00003 1.82040 A13 1.92879 0.00000 -0.00002 0.00001 -0.00001 1.92878 A14 2.34486 -0.00001 -0.00000 -0.00008 -0.00008 2.34478 A15 2.15113 0.00000 0.00001 -0.00000 0.00001 2.15114 A16 1.93923 -0.00000 -0.00004 -0.00000 -0.00004 1.93919 A17 1.92557 0.00000 0.00005 0.00000 0.00005 1.92562 A18 1.86319 -0.00000 -0.00001 -0.00000 -0.00001 1.86317 A19 1.90964 0.00000 -0.00000 0.00000 -0.00000 1.90964 A20 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A21 1.91539 0.00000 0.00000 0.00000 0.00000 1.91540 A22 2.10542 -0.00002 0.00001 -0.00002 -0.00001 2.10541 A23 2.29329 0.00002 -0.00002 0.00003 0.00001 2.29330 A24 1.88447 0.00000 0.00000 -0.00001 -0.00000 1.88447 A25 2.13014 0.00001 0.00007 0.00002 0.00009 2.13023 A26 1.93103 0.00000 0.00005 -0.00000 0.00004 1.93108 A27 2.09815 -0.00002 0.00008 -0.00008 -0.00000 2.09815 A28 2.19284 0.00001 -0.00001 -0.00000 -0.00001 2.19283 A29 1.92593 -0.00000 -0.00000 -0.00000 -0.00001 1.92592 A30 2.07456 -0.00001 -0.00002 -0.00007 -0.00009 2.07447 A31 1.89761 -0.00001 0.00002 -0.00004 -0.00002 1.89758 A32 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90857 A33 1.95334 0.00000 -0.00000 0.00001 0.00001 1.95335 A34 1.90440 0.00000 -0.00000 0.00001 0.00001 1.90441 A35 1.89880 0.00000 -0.00001 0.00000 -0.00000 1.89880 A36 1.90061 0.00000 -0.00001 0.00000 -0.00000 1.90060 A37 1.76590 -0.00000 -0.00000 -0.00000 -0.00000 1.76590 A38 1.94151 -0.00000 0.00000 0.00001 0.00001 1.94153 A39 1.94258 0.00000 -0.00001 0.00002 0.00001 1.94259 A40 1.94445 0.00000 0.00003 -0.00003 -0.00000 1.94445 A41 1.97385 0.00000 -0.00001 0.00001 0.00000 1.97385 A42 1.89419 -0.00000 -0.00001 -0.00001 -0.00001 1.89418 A43 1.87809 -0.00001 -0.00001 -0.00002 -0.00003 1.87806 A44 1.93036 -0.00000 0.00002 -0.00003 -0.00001 1.93035 A45 1.94980 0.00000 0.00002 -0.00002 -0.00000 1.94980 A46 1.88844 -0.00000 0.00001 0.00000 0.00002 1.88845 A47 1.89753 0.00000 -0.00002 0.00003 0.00000 1.89754 A48 1.91790 0.00001 -0.00001 0.00004 0.00002 1.91792 A49 1.77813 -0.00000 0.00003 -0.00002 0.00001 1.77814 A50 1.93617 -0.00000 -0.00000 0.00001 0.00000 1.93617 A51 1.93432 0.00000 -0.00000 0.00001 0.00001 1.93433 A52 1.94501 0.00000 0.00001 -0.00002 -0.00001 1.94501 A53 1.97415 0.00000 -0.00003 0.00002 -0.00001 1.97414 A54 1.89481 -0.00000 -0.00002 0.00000 -0.00001 1.89479 D1 3.10918 0.00000 0.00055 0.00002 0.00057 3.10976 D2 1.01875 0.00000 0.00056 0.00000 0.00056 1.01932 D3 -1.09680 0.00000 0.00056 0.00001 0.00058 -1.09622 D4 -3.07294 -0.00000 0.00003 0.00039 0.00042 -3.07253 D5 -0.77144 0.00001 0.00001 0.00046 0.00046 -0.77097 D6 1.31374 0.00001 -0.00002 0.00045 0.00043 1.31417 D7 1.38902 -0.00001 0.00025 -0.00030 -0.00005 1.38897 D8 -0.83114 -0.00001 0.00025 -0.00032 -0.00007 -0.83120 D9 -3.00755 -0.00000 0.00025 -0.00030 -0.00005 -3.00760 D10 1.08766 0.00001 -0.00024 0.00008 -0.00016 1.08750 D11 -0.80030 -0.00000 -0.00025 0.00005 -0.00020 -0.80050 D12 -3.08352 -0.00000 -0.00025 0.00004 -0.00020 -3.08373 D13 3.09715 -0.00001 -0.00017 0.00010 -0.00006 3.09708 D14 -0.04219 -0.00001 -0.00016 0.00014 -0.00002 -0.04221 D15 -0.87646 -0.00001 -0.00139 -0.00011 -0.00150 -0.87796 D16 1.24469 -0.00001 -0.00138 -0.00011 -0.00149 1.24320 D17 -2.95821 -0.00000 -0.00136 -0.00011 -0.00147 -2.95968 D18 -0.31807 -0.00001 0.00026 -0.00009 0.00018 -0.31789 D19 -2.94461 0.00000 -0.00013 0.00007 -0.00007 -2.94467 D20 2.82174 -0.00001 0.00026 -0.00011 0.00014 2.82188 D21 0.19520 0.00000 -0.00013 0.00004 -0.00010 0.19511 D22 -0.31003 -0.00001 -0.00003 -0.00024 -0.00026 -0.31029 D23 -2.99925 -0.00000 0.00005 -0.00004 0.00001 -2.99924 D24 2.83361 -0.00001 -0.00002 -0.00020 -0.00023 2.83338 D25 0.14438 -0.00000 0.00006 -0.00001 0.00005 0.14443 D26 2.80508 0.00000 -0.00017 -0.00008 -0.00025 2.80482 D27 0.72733 0.00000 -0.00018 -0.00008 -0.00026 0.72707 D28 -1.38019 -0.00000 -0.00017 -0.00009 -0.00026 -1.38045 D29 -0.89918 -0.00000 0.00024 -0.00022 0.00003 -0.89915 D30 -2.97692 -0.00000 0.00024 -0.00022 0.00002 -2.97690 D31 1.19874 -0.00000 0.00025 -0.00023 0.00002 1.19876 D32 -0.42529 -0.00000 0.00016 -0.00006 0.00010 -0.42519 D33 1.64162 -0.00000 0.00019 -0.00009 0.00010 1.64172 D34 -2.52684 -0.00000 0.00018 -0.00008 0.00010 -2.52674 D35 -3.06262 -0.00000 -0.00022 0.00005 -0.00016 -3.06279 D36 -0.99572 -0.00000 -0.00019 0.00003 -0.00016 -0.99588 D37 1.11901 -0.00000 -0.00020 0.00004 -0.00017 1.11884 D38 2.95916 0.00000 0.00013 0.00036 0.00049 2.95965 D39 0.89980 0.00001 0.00011 0.00039 0.00049 0.90030 D40 -1.24248 0.00000 0.00010 0.00037 0.00047 -1.24201 D41 -0.66941 -0.00000 0.00004 0.00017 0.00021 -0.66920 D42 -2.72876 0.00000 0.00002 0.00019 0.00022 -2.72855 D43 1.41214 -0.00000 0.00002 0.00018 0.00020 1.41234 D44 -0.39619 0.00000 0.00004 -0.00003 0.00001 -0.39618 D45 1.67573 -0.00000 0.00008 -0.00007 0.00001 1.67575 D46 -2.50120 -0.00000 0.00006 -0.00005 0.00000 -2.50119 D47 -3.12014 -0.00000 0.00011 0.00013 0.00025 -3.11989 D48 -1.04821 -0.00000 0.00015 0.00010 0.00025 -1.04797 D49 1.05804 -0.00000 0.00013 0.00011 0.00024 1.05828 D50 0.47172 -0.00000 -0.00012 0.00004 -0.00007 0.47165 D51 -1.59390 0.00000 -0.00014 0.00006 -0.00008 -1.59398 D52 2.54867 -0.00000 -0.00011 0.00006 -0.00005 2.54862 D53 -1.59307 -0.00000 -0.00013 0.00005 -0.00008 -1.59315 D54 2.62450 0.00000 -0.00015 0.00006 -0.00009 2.62441 D55 0.48389 -0.00000 -0.00013 0.00006 -0.00006 0.48383 D56 2.55096 -0.00000 -0.00013 0.00007 -0.00006 2.55090 D57 0.48535 0.00000 -0.00016 0.00008 -0.00007 0.48527 D58 -1.65527 -0.00000 -0.00013 0.00008 -0.00004 -1.65531 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-2.805885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421125 -0.369137 0.589364 2 1 0 0.737810 -0.935974 1.204899 3 1 0 0.940179 0.531017 0.233510 4 1 0 2.293444 -0.101437 1.172848 5 8 0 1.782751 -1.202215 -0.495889 6 15 0 2.763888 -0.636997 -1.630353 7 7 0 2.830127 -1.836988 -2.709480 8 8 0 2.420382 0.716138 -2.050422 9 8 0 4.188713 -0.657761 -0.933299 10 6 0 4.812857 -1.839459 -0.485617 11 1 0 4.141350 -2.426683 0.128132 12 1 0 5.141491 -2.432428 -1.327076 13 1 0 5.666539 -1.536862 0.103216 14 6 0 2.058926 -2.239556 -3.648062 15 7 0 2.422726 -3.285017 -4.446940 16 7 0 0.838701 -1.803229 -4.058089 17 6 0 3.791052 -3.729962 -4.549703 18 6 0 1.536455 -3.390072 -5.583675 19 6 0 -0.064892 -0.972462 -3.285973 20 6 0 0.284840 -2.709427 -5.046071 21 1 0 3.799856 -4.739631 -4.942188 22 1 0 4.241497 -3.727927 -3.571266 23 1 0 4.376894 -3.092706 -5.208594 24 1 0 1.937259 -2.860648 -6.446651 25 1 0 1.372188 -4.423788 -5.860077 26 1 0 -0.857495 -0.647908 -3.947892 27 1 0 0.445003 -0.098529 -2.918129 28 1 0 -0.504908 -1.519718 -2.457322 29 1 0 -0.389398 -3.426252 -4.581479 30 1 0 -0.261360 -2.164382 -5.804721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080327 0.000000 3 H 1.080841 1.771049 0.000000 4 H 1.083078 1.765637 1.764562 0.000000 5 O 1.415121 2.013819 2.060594 2.063299 0.000000 6 P 2.608047 3.497576 2.857299 2.892418 1.602844 7 N 3.875855 4.529016 4.223807 4.286332 2.529806 8 O 3.024038 4.019656 2.727933 3.327764 2.550142 9 O 3.171963 4.069155 3.650700 2.887455 2.505276 10 C 3.849841 4.503347 4.597166 3.481188 3.096405 11 H 3.441781 3.868556 4.359655 3.148485 2.729783 12 H 4.665944 5.295533 5.372937 4.449102 3.672250 13 H 4.429838 5.085975 5.160580 3.818682 3.943948 14 C 4.675578 5.195757 4.898394 5.278989 3.329946 15 N 5.905076 6.348246 6.218254 6.460179 4.512032 16 N 4.898433 5.334918 4.886391 5.689909 3.733860 17 C 6.581923 7.088307 7.011601 6.939497 5.182295 18 C 6.873555 7.262587 7.040606 7.552401 5.543730 19 C 4.194101 4.562192 3.956941 5.118742 3.354272 20 C 6.206950 6.513443 6.229279 7.036409 5.021910 21 H 7.440272 7.850516 7.921195 7.821495 6.029228 22 H 6.045396 6.548479 6.596486 6.281160 4.677884 23 H 7.054836 7.682923 7.386397 7.349235 5.702027 24 H 7.481947 7.980555 7.557917 8.111528 6.179469 25 H 7.618259 7.904502 7.865655 8.306230 6.270693 26 H 5.084930 5.401781 4.701661 6.037303 4.381151 27 H 3.650828 4.217394 3.251824 4.489191 2.979084 28 H 3.783613 3.911133 3.678908 4.797960 3.030084 29 H 6.273879 6.399551 6.372744 7.166890 5.133869 30 H 6.851129 7.186243 6.720796 7.711629 5.769562 6 7 8 9 10 6 P 0.000000 7 N 1.615203 0.000000 8 O 1.457885 2.668465 0.000000 9 O 1.586330 2.528073 2.502511 0.000000 10 C 2.637159 2.979394 3.834531 1.409391 0.000000 11 H 2.862280 3.181052 4.193466 2.063483 1.082793 12 H 2.994752 2.758259 4.223876 2.052386 1.080585 13 H 3.498628 4.005817 4.500189 2.007772 1.080307 14 C 2.671388 1.279745 3.379235 3.795788 4.212513 15 N 3.880923 2.298158 4.663963 4.729362 4.847107 16 N 3.310641 2.405340 3.588823 4.722181 5.343948 17 C 4.375398 2.809475 5.281378 4.761821 4.597269 18 C 4.971395 3.513780 5.488731 6.010491 6.255350 19 C 3.294786 3.075855 3.248776 4.871065 5.690880 20 C 4.701891 3.563607 5.026823 6.030295 6.485177 21 H 5.373368 3.788231 6.326980 5.734463 5.412780 22 H 3.937552 2.512029 5.037772 4.048157 3.662512 23 H 4.629913 3.196072 5.320646 4.923669 4.905833 24 H 5.368861 3.976372 5.688026 6.349710 6.696702 25 H 5.845270 4.329362 6.483133 6.810941 6.884894 26 H 4.299480 4.067694 4.025605 5.878103 6.749817 27 H 2.706574 2.958816 2.306235 4.274068 5.293968 28 H 3.485413 3.359569 3.704314 5.009560 5.680534 29 H 5.141235 4.049133 5.608967 6.475559 6.808630 30 H 5.376837 4.386911 5.439108 6.767851 7.358404 11 12 13 14 15 11 H 0.000000 12 H 1.765770 0.000000 13 H 1.765956 1.767328 0.000000 14 C 4.316381 3.863468 5.251736 0.000000 15 N 4.962025 4.225180 5.855108 1.365118 0.000000 16 N 5.368485 5.135009 6.379296 1.359210 2.203642 17 C 4.868613 3.727279 5.475107 2.456528 1.442516 18 C 6.351247 5.659682 7.268611 2.311550 1.445226 19 C 5.609220 5.751104 6.682399 2.499447 3.589429 20 C 6.459489 6.123292 7.540076 2.307074 2.293647 21 H 5.583412 4.493574 6.260857 3.309981 2.063409 22 H 3.922858 2.743118 4.509249 2.642871 2.066616 23 H 5.383281 4.010830 5.683234 2.921661 2.106151 24 H 6.947958 6.054793 7.652496 2.869261 2.101098 25 H 6.893137 6.222641 7.895356 3.183628 2.096994 26 H 6.690775 6.785353 7.730766 3.335978 4.238307 27 H 5.325691 5.480468 6.201755 2.778766 4.049982 28 H 5.393966 5.830292 6.681572 2.917065 3.955490 29 H 6.611146 6.493809 7.886097 2.876422 2.818880 30 H 7.392659 7.022247 8.392704 3.168683 3.209939 16 17 18 19 20 16 N 0.000000 17 C 3.559545 0.000000 18 C 2.309187 2.503563 0.000000 19 C 1.450109 4.906029 3.699809 0.000000 20 C 1.450540 3.685294 1.522773 2.497459 0.000000 21 H 4.262924 1.083306 2.712157 5.645430 4.060524 22 H 3.939604 1.077146 3.388390 5.120446 4.343677 23 H 3.937667 1.087862 2.880487 5.284067 4.113177 24 H 2.833760 2.791176 1.088880 4.190911 2.171401 25 H 3.224763 2.837142 1.082566 4.539037 2.187227 26 H 2.055235 5.609833 3.990770 1.082447 2.600151 27 H 2.088183 5.200517 4.373861 1.076597 3.372029 28 H 2.109056 5.264837 4.176060 1.086170 2.956473 29 H 2.101516 4.191587 2.171317 2.793694 1.088246 30 H 2.095540 4.521963 2.187080 2.793449 1.082108 21 22 23 24 25 21 H 0.000000 22 H 1.760119 0.000000 23 H 1.765306 1.761442 0.000000 24 H 3.043559 3.785436 2.745624 0.000000 25 H 2.614546 3.735748 3.350294 1.762607 0.000000 26 H 6.278673 5.968927 5.913140 4.353236 4.783848 27 H 6.073852 5.292682 5.447117 4.722986 5.312494 28 H 5.922279 5.352142 5.820290 4.865904 4.851376 29 H 4.405102 4.749392 4.818927 3.035145 2.394384 30 H 4.885627 5.263907 4.767657 2.393906 2.788631 26 27 28 29 30 26 H 0.000000 27 H 1.748923 0.000000 28 H 1.762433 1.770438 0.000000 29 H 2.887861 3.812702 2.856617 0.000000 30 H 2.470401 3.619269 3.417600 1.762110 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065548 1.462787 0.975490 2 1 0 3.151716 1.865291 1.974325 3 1 0 3.044456 2.265974 0.252535 4 1 0 3.913845 0.820929 0.771852 5 8 0 1.859185 0.724195 0.933782 6 15 0 1.409255 0.026725 -0.437425 7 7 0 -0.036424 -0.603286 -0.088167 8 8 0 1.575437 0.897834 -1.594570 9 8 0 2.369045 -1.231581 -0.546553 10 6 0 2.378253 -2.280438 0.394828 11 1 0 2.456762 -1.897440 1.404575 12 1 0 1.479669 -2.873791 0.304588 13 1 0 3.242027 -2.890212 0.173167 14 6 0 -1.221463 -0.128308 0.000302 15 7 0 -2.279961 -0.946009 0.273236 16 7 0 -1.694327 1.138789 -0.135038 17 6 0 -2.208323 -2.375843 0.096332 18 6 0 -3.528930 -0.249136 0.065571 19 6 0 -0.898525 2.349222 -0.068945 20 6 0 -3.092699 1.198641 0.245801 21 1 0 -2.998403 -2.837950 0.675800 22 1 0 -1.255854 -2.732168 0.451408 23 1 0 -2.325140 -2.662350 -0.946602 24 1 0 -3.917215 -0.425467 -0.936329 25 1 0 -4.276809 -0.559832 0.783968 26 1 0 -1.523653 3.170265 -0.395740 27 1 0 -0.054156 2.284202 -0.733683 28 1 0 -0.557893 2.551505 0.942399 29 1 0 -3.200686 1.520880 1.279619 30 1 0 -3.635019 1.887707 -0.388261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0183412 0.4536901 0.3552566 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6496387937 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000027 -0.000001 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) = -1003.12698691 A.U. after 6 cycles NFock= 6 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 -0.000004928 -0.000000634 -0.000007816 2 1 0.000000695 -0.000000251 0.000001163 3 1 0.000000298 -0.000000226 0.000000773 4 1 -0.000000385 0.000000941 0.000001158 5 8 -0.000002012 0.000004988 0.000012704 6 15 0.000015006 -0.000021696 -0.000039718 7 7 0.000020140 0.000029873 0.000037829 8 8 0.000000782 -0.000006203 0.000009059 9 8 -0.000017265 -0.000002198 -0.000003419 10 6 0.000007590 -0.000007665 0.000001016 11 1 -0.000000191 0.000002319 0.000000567 12 1 -0.000002614 0.000001053 0.000000381 13 1 -0.000000639 0.000001771 -0.000001851 14 6 -0.000036457 0.000007106 -0.000019486 15 7 0.000002523 -0.000020049 0.000019944 16 7 0.000022132 0.000019194 0.000015171 17 6 0.000004797 0.000002898 -0.000009329 18 6 -0.000002861 0.000004258 -0.000006910 19 6 -0.000015522 -0.000010673 0.000017792 20 6 -0.000009361 -0.000020821 -0.000025405 21 1 -0.000000050 -0.000001429 0.000000899 22 1 -0.000001175 0.000000594 -0.000002417 23 1 0.000000396 -0.000000214 -0.000001615 24 1 0.000002853 0.000001237 0.000002056 25 1 0.000003030 0.000000502 0.000000970 26 1 0.000004187 0.000001869 -0.000001112 27 1 0.000001638 0.000006014 -0.000005060 28 1 0.000003709 0.000002718 -0.000005596 29 1 0.000003120 0.000002685 0.000003316 30 1 0.000000564 0.000002038 0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039718 RMS 0.000011438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037863 RMS 0.000005501 Search for a local minimum. Step number 40 out of a maximum of 152 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 30 31 32 33 34 35 36 37 38 39 40 DE= -4.11D-08 DEPred=-2.81D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.15D-03 DXMaxT set to 2.54D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00162 0.00191 0.00308 0.00568 0.00597 Eigenvalues --- 0.00857 0.01320 0.01785 0.01879 0.02048 Eigenvalues --- 0.02298 0.03810 0.04597 0.04983 0.05178 Eigenvalues --- 0.05642 0.06245 0.07357 0.07722 0.08022 Eigenvalues --- 0.08140 0.08395 0.08464 0.08971 0.10348 Eigenvalues --- 0.10370 0.10729 0.10733 0.10796 0.14922 Eigenvalues --- 0.15256 0.15818 0.15967 0.15984 0.16020 Eigenvalues --- 0.16053 0.16098 0.16159 0.16168 0.16418 Eigenvalues --- 0.16497 0.17270 0.17382 0.18064 0.19133 Eigenvalues --- 0.20869 0.22965 0.23695 0.24276 0.24778 Eigenvalues --- 0.25341 0.26136 0.26279 0.28705 0.31353 Eigenvalues --- 0.32061 0.33583 0.33654 0.33777 0.33827 Eigenvalues --- 0.33933 0.34009 0.34028 0.34137 0.34265 Eigenvalues --- 0.34775 0.35010 0.35168 0.35276 0.35660 Eigenvalues --- 0.36512 0.39340 0.40858 0.43299 0.43516 Eigenvalues --- 0.44565 0.46947 0.47958 0.49003 0.53031 Eigenvalues --- 0.69632 0.80247 0.84290 1.24368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.37504653D-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: 2.16888 -1.25014 0.08126 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068557 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R2 2.04249 -0.00000 -0.00001 0.00000 -0.00000 2.04249 R3 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R4 2.67419 -0.00000 -0.00001 -0.00000 -0.00001 2.67418 R5 3.02894 0.00001 0.00003 0.00001 0.00004 3.02897 R6 3.05229 -0.00004 -0.00007 -0.00001 -0.00008 3.05221 R7 2.75500 -0.00001 -0.00001 -0.00000 -0.00001 2.75499 R8 2.99773 -0.00001 0.00000 -0.00001 -0.00001 2.99772 R9 2.41837 0.00002 0.00003 0.00001 0.00004 2.41841 R10 2.66336 0.00000 -0.00001 0.00001 -0.00000 2.66336 R11 2.04618 -0.00000 0.00001 -0.00000 0.00001 2.04619 R12 2.04201 -0.00000 -0.00000 -0.00000 -0.00001 2.04200 R13 2.04148 -0.00000 -0.00000 -0.00000 -0.00001 2.04148 R14 2.57970 0.00001 -0.00005 0.00004 -0.00001 2.57969 R15 2.56853 -0.00001 -0.00001 -0.00001 -0.00002 2.56851 R16 2.72596 0.00000 -0.00002 0.00003 0.00000 2.72596 R17 2.73108 0.00000 0.00001 0.00000 0.00001 2.73109 R18 2.74031 0.00001 0.00001 0.00002 0.00003 2.74034 R19 2.74112 0.00002 0.00003 0.00002 0.00005 2.74117 R20 2.04715 0.00000 -0.00000 0.00000 -0.00000 2.04715 R21 2.03551 -0.00000 -0.00001 -0.00000 -0.00001 2.03550 R22 2.05576 0.00000 0.00001 -0.00000 0.00000 2.05577 R23 2.87762 -0.00000 -0.00004 0.00003 -0.00001 2.87761 R24 2.05769 0.00000 -0.00000 0.00000 -0.00000 2.05768 R25 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R26 2.04553 -0.00000 -0.00001 -0.00000 -0.00001 2.04552 R27 2.03447 0.00000 0.00001 -0.00000 0.00001 2.03448 R28 2.05256 -0.00001 -0.00001 -0.00001 -0.00002 2.05254 R29 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R30 2.04489 -0.00000 0.00000 -0.00001 -0.00001 2.04488 A1 1.92103 -0.00000 0.00002 -0.00001 0.00001 1.92104 A2 1.90939 -0.00000 -0.00000 -0.00001 -0.00001 1.90938 A3 1.86471 0.00000 -0.00000 0.00000 -0.00000 1.86471 A4 1.90700 -0.00000 -0.00001 -0.00001 -0.00002 1.90698 A5 1.92997 0.00000 -0.00001 0.00001 0.00000 1.92997 A6 1.93140 0.00000 0.00001 0.00001 0.00003 1.93143 A7 2.08475 0.00000 -0.00001 0.00000 -0.00001 2.08475 A8 1.80904 0.00001 0.00006 0.00001 0.00006 1.80910 A9 1.96818 -0.00001 -0.00004 -0.00003 -0.00007 1.96811 A10 1.80717 0.00000 -0.00000 -0.00001 -0.00002 1.80715 A11 2.10216 0.00000 0.00003 -0.00002 0.00002 2.10218 A12 1.82040 -0.00000 -0.00004 0.00005 0.00001 1.82040 A13 1.92878 0.00000 -0.00000 0.00001 0.00001 1.92879 A14 2.34478 -0.00001 -0.00009 -0.00002 -0.00012 2.34466 A15 2.15114 0.00001 0.00001 0.00002 0.00003 2.15117 A16 1.93919 -0.00000 -0.00004 -0.00000 -0.00005 1.93914 A17 1.92562 -0.00000 0.00005 -0.00001 0.00003 1.92565 A18 1.86317 -0.00000 -0.00001 -0.00001 -0.00002 1.86315 A19 1.90964 0.00000 0.00000 0.00001 0.00001 1.90965 A20 1.91030 0.00000 0.00000 0.00001 0.00001 1.91031 A21 1.91540 0.00000 0.00000 0.00001 0.00002 1.91541 A22 2.10541 -0.00001 -0.00001 -0.00001 -0.00003 2.10539 A23 2.29330 -0.00000 0.00002 -0.00003 -0.00001 2.29329 A24 1.88447 0.00001 -0.00001 0.00004 0.00004 1.88451 A25 2.13023 0.00001 0.00008 -0.00003 0.00005 2.13028 A26 1.93108 -0.00000 0.00004 -0.00006 -0.00002 1.93105 A27 2.09815 -0.00001 -0.00002 -0.00007 -0.00009 2.09806 A28 2.19283 0.00000 -0.00001 -0.00001 -0.00002 2.19281 A29 1.92592 -0.00000 -0.00001 -0.00003 -0.00004 1.92588 A30 2.07447 0.00000 -0.00010 0.00004 -0.00007 2.07440 A31 1.89758 -0.00000 -0.00003 0.00002 -0.00001 1.89758 A32 1.90857 -0.00000 0.00000 0.00000 0.00001 1.90857 A33 1.95335 0.00000 0.00001 -0.00001 -0.00000 1.95335 A34 1.90441 -0.00000 0.00002 -0.00001 0.00000 1.90442 A35 1.89880 -0.00000 0.00000 -0.00000 -0.00000 1.89880 A36 1.90060 0.00000 -0.00000 0.00000 -0.00000 1.90060 A37 1.76590 0.00000 -0.00000 0.00001 0.00001 1.76590 A38 1.94153 -0.00000 0.00001 -0.00004 -0.00003 1.94150 A39 1.94259 -0.00000 0.00001 -0.00004 -0.00002 1.94256 A40 1.94445 0.00000 -0.00001 0.00003 0.00002 1.94447 A41 1.97385 0.00000 0.00000 0.00002 0.00002 1.97387 A42 1.89418 0.00000 -0.00001 0.00002 0.00000 1.89418 A43 1.87806 -0.00000 -0.00003 0.00000 -0.00003 1.87802 A44 1.93035 -0.00000 -0.00002 0.00000 -0.00002 1.93033 A45 1.94980 0.00000 -0.00001 0.00001 0.00001 1.94981 A46 1.88845 -0.00000 0.00002 -0.00004 -0.00002 1.88843 A47 1.89754 0.00000 0.00001 0.00002 0.00003 1.89756 A48 1.91792 0.00000 0.00003 0.00001 0.00004 1.91796 A49 1.77814 -0.00000 0.00001 -0.00002 -0.00001 1.77813 A50 1.93617 -0.00000 0.00001 -0.00003 -0.00002 1.93615 A51 1.93433 -0.00000 0.00001 -0.00005 -0.00003 1.93430 A52 1.94501 0.00000 -0.00001 0.00005 0.00003 1.94504 A53 1.97414 0.00000 -0.00000 0.00001 0.00001 1.97416 A54 1.89479 0.00000 -0.00001 0.00003 0.00001 1.89480 D1 3.10976 0.00000 0.00054 0.00002 0.00056 3.11032 D2 1.01932 0.00000 0.00053 0.00002 0.00055 1.01987 D3 -1.09622 0.00000 0.00054 0.00001 0.00055 -1.09567 D4 -3.07253 0.00000 0.00048 -0.00001 0.00047 -3.07206 D5 -0.77097 0.00001 0.00054 -0.00005 0.00049 -0.77048 D6 1.31417 0.00001 0.00051 -0.00007 0.00045 1.31462 D7 1.38897 -0.00001 -0.00012 -0.00004 -0.00016 1.38881 D8 -0.83120 -0.00000 -0.00014 0.00001 -0.00013 -0.83133 D9 -3.00760 -0.00000 -0.00012 -0.00003 -0.00015 -3.00775 D10 1.08750 0.00001 -0.00013 -0.00002 -0.00015 1.08735 D11 -0.80050 -0.00000 -0.00017 -0.00004 -0.00021 -0.80071 D12 -3.08373 -0.00000 -0.00018 -0.00006 -0.00024 -3.08397 D13 3.09708 -0.00000 -0.00003 -0.00011 -0.00014 3.09694 D14 -0.04221 -0.00000 0.00001 -0.00011 -0.00010 -0.04230 D15 -0.87796 -0.00000 -0.00142 -0.00008 -0.00150 -0.87946 D16 1.24320 -0.00000 -0.00142 -0.00008 -0.00150 1.24170 D17 -2.95968 -0.00000 -0.00139 -0.00008 -0.00147 -2.96115 D18 -0.31789 -0.00001 0.00014 -0.00027 -0.00013 -0.31802 D19 -2.94467 0.00000 -0.00005 0.00004 -0.00000 -2.94467 D20 2.82188 -0.00001 0.00011 -0.00027 -0.00017 2.82172 D21 0.19511 0.00000 -0.00008 0.00005 -0.00004 0.19507 D22 -0.31029 -0.00000 -0.00030 0.00002 -0.00029 -0.31058 D23 -2.99924 -0.00000 0.00000 0.00001 0.00002 -2.99922 D24 2.83338 -0.00000 -0.00026 0.00002 -0.00025 2.83314 D25 0.14443 -0.00000 0.00004 0.00001 0.00006 0.14449 D26 2.80482 0.00000 -0.00025 0.00007 -0.00018 2.80464 D27 0.72707 0.00000 -0.00026 0.00007 -0.00019 0.72689 D28 -1.38045 0.00000 -0.00027 0.00008 -0.00019 -1.38064 D29 -0.89915 -0.00000 -0.00003 -0.00027 -0.00030 -0.89945 D30 -2.97690 -0.00000 -0.00003 -0.00027 -0.00030 -2.97720 D31 1.19876 -0.00000 -0.00004 -0.00027 -0.00031 1.19846 D32 -0.42519 -0.00000 0.00008 -0.00008 -0.00000 -0.42519 D33 1.64172 -0.00000 0.00007 -0.00006 0.00001 1.64174 D34 -2.52674 -0.00000 0.00007 -0.00009 -0.00002 -2.52676 D35 -3.06279 -0.00000 -0.00014 0.00022 0.00008 -3.06271 D36 -0.99588 0.00000 -0.00014 0.00024 0.00009 -0.99579 D37 1.11884 -0.00000 -0.00015 0.00020 0.00006 1.11890 D38 2.95965 -0.00000 0.00054 0.00000 0.00054 2.96018 D39 0.90030 0.00001 0.00055 0.00005 0.00060 0.90089 D40 -1.24201 0.00000 0.00053 0.00003 0.00056 -1.24145 D41 -0.66920 -0.00000 0.00023 -0.00001 0.00022 -0.66898 D42 -2.72855 0.00000 0.00025 0.00003 0.00028 -2.72827 D43 1.41234 -0.00000 0.00022 0.00001 0.00024 1.41257 D44 -0.39618 0.00000 0.00000 -0.00006 -0.00006 -0.39623 D45 1.67575 0.00000 -0.00001 -0.00003 -0.00003 1.67571 D46 -2.50119 -0.00000 -0.00001 -0.00004 -0.00005 -2.50125 D47 -3.11989 0.00000 0.00026 -0.00005 0.00021 -3.11968 D48 -1.04797 0.00000 0.00025 -0.00002 0.00023 -1.04773 D49 1.05828 -0.00000 0.00025 -0.00004 0.00021 1.05849 D50 0.47165 0.00000 -0.00006 0.00010 0.00004 0.47168 D51 -1.59398 0.00000 -0.00006 0.00012 0.00005 -1.59392 D52 2.54862 -0.00000 -0.00003 0.00004 0.00000 2.54862 D53 -1.59315 0.00000 -0.00007 0.00013 0.00006 -1.59309 D54 2.62441 0.00000 -0.00007 0.00015 0.00008 2.62449 D55 0.48383 -0.00000 -0.00004 0.00007 0.00002 0.48385 D56 2.55090 -0.00000 -0.00004 0.00007 0.00003 2.55093 D57 0.48527 0.00000 -0.00005 0.00009 0.00004 0.48532 D58 -1.65531 -0.00000 -0.00002 0.00001 -0.00001 -1.65532 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003288 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-2.179129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420739 -0.368773 0.588859 2 1 0 0.737801 -0.935719 1.204713 3 1 0 0.939241 0.530920 0.232592 4 1 0 2.292915 -0.100249 1.172180 5 8 0 1.782801 -1.202168 -0.496000 6 15 0 2.764159 -0.637163 -1.630407 7 7 0 2.830384 -1.837140 -2.709488 8 8 0 2.420844 0.716007 -2.050503 9 8 0 4.188885 -0.658087 -0.933165 10 6 0 4.812754 -1.839802 -0.485149 11 1 0 4.141518 -2.426008 0.129872 12 1 0 5.140057 -2.433750 -1.326430 13 1 0 5.667279 -1.537230 0.102468 14 6 0 2.059077 -2.239603 -3.648057 15 7 0 2.422832 -3.284960 -4.447080 16 7 0 0.838839 -1.803195 -4.057921 17 6 0 3.791163 -3.729818 -4.550181 18 6 0 1.536449 -3.389884 -5.583745 19 6 0 -0.064788 -0.972744 -3.285476 20 6 0 0.284876 -2.709332 -5.045941 21 1 0 3.799925 -4.739519 -4.942583 22 1 0 4.241884 -3.727665 -3.571876 23 1 0 4.376778 -3.092579 -5.209294 24 1 0 1.937194 -2.860349 -6.446679 25 1 0 1.372201 -4.423571 -5.860255 26 1 0 -0.857696 -0.648451 -3.947150 27 1 0 0.444943 -0.098627 -2.917826 28 1 0 -0.504337 -1.520153 -2.456695 29 1 0 -0.389303 -3.426191 -4.581322 30 1 0 -0.261412 -2.164199 -5.804459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080328 0.000000 3 H 1.080839 1.771053 0.000000 4 H 1.083078 1.765630 1.764548 0.000000 5 O 1.415117 2.013813 2.060591 2.063315 0.000000 6 P 2.608056 3.497595 2.857536 2.892204 1.602864 7 N 3.875861 4.529065 4.223738 4.286375 2.529852 8 O 3.023771 4.019610 2.727990 3.326910 2.550093 9 O 3.172206 4.069101 3.651426 2.887623 2.505270 10 C 3.850089 4.503137 4.597780 3.481720 3.096338 11 H 3.441733 3.868014 4.359880 3.148475 2.730027 12 H 4.665382 5.294397 5.372772 4.449101 3.671182 13 H 4.431137 5.086896 5.162221 3.820410 3.944566 14 C 4.675355 5.195696 4.897885 5.278845 3.329875 15 N 5.905001 6.348309 6.217823 6.460291 4.512062 16 N 4.897830 5.334607 4.885353 5.689316 3.733575 17 C 6.582194 7.088640 7.011582 6.940025 5.182560 18 C 6.873249 7.262501 7.039826 7.552249 5.543640 19 C 4.193095 4.561504 3.955488 5.117686 3.353714 20 C 6.206399 6.513180 6.228190 7.035949 5.021682 21 H 7.440484 7.850780 7.921079 7.822036 6.029407 22 H 6.045886 6.548997 6.596740 6.281935 4.678273 23 H 7.055201 7.683338 7.386510 7.349812 5.702413 24 H 7.481543 7.980384 7.557069 8.111209 6.179319 25 H 7.618058 7.904513 7.864936 8.306261 6.270666 26 H 5.083785 5.400909 4.700015 6.036092 4.380555 27 H 3.649932 4.216849 3.250508 4.488113 2.978743 28 H 3.782460 3.910291 3.677376 4.796820 3.029264 29 H 6.273343 6.399297 6.371619 7.166517 5.133631 30 H 6.850381 7.185825 6.719467 7.710900 5.769234 6 7 8 9 10 6 P 0.000000 7 N 1.615161 0.000000 8 O 1.457880 2.668435 0.000000 9 O 1.586325 2.528045 2.502508 0.000000 10 C 2.637176 2.979511 3.834544 1.409391 0.000000 11 H 2.862808 3.182421 4.193687 2.063453 1.082796 12 H 2.994164 2.757423 4.223668 2.052405 1.080581 13 H 3.498727 4.005623 4.500189 2.007755 1.080304 14 C 2.671304 1.279767 3.379155 3.795776 4.212668 15 N 3.880848 2.298153 4.663832 4.729377 4.847382 16 N 3.310485 2.405343 3.588711 4.722094 5.343972 17 C 4.375424 2.809534 5.281243 4.761987 4.597858 18 C 4.971280 3.513778 5.488560 6.010492 6.255606 19 C 3.294663 3.075867 3.248908 4.870945 5.690697 20 C 4.701766 3.563614 5.026725 6.030242 6.485259 21 H 5.373327 3.788209 6.326829 5.734528 5.413215 22 H 3.937534 2.511998 5.037558 4.048199 3.663032 23 H 4.630123 3.196325 5.320617 4.924158 4.906839 24 H 5.368696 3.976348 5.687759 6.349717 6.697029 25 H 5.845172 4.329348 6.482987 6.810931 6.885131 26 H 4.299448 4.067766 4.025896 5.878109 6.749724 27 H 2.706701 2.959081 2.306527 4.274222 5.294089 28 H 3.485038 3.359278 3.704335 5.009055 5.679844 29 H 5.141099 4.049102 5.608902 6.475434 6.808573 30 H 5.376675 4.386914 5.438959 6.767793 7.358496 11 12 13 14 15 11 H 0.000000 12 H 1.765774 0.000000 13 H 1.765963 1.767332 0.000000 14 C 4.317877 3.862653 5.251561 0.000000 15 N 4.963887 4.224491 5.854860 1.365111 0.000000 16 N 5.369655 5.134113 6.379139 1.359199 2.203659 17 C 4.870890 3.727181 5.474888 2.456562 1.442518 18 C 6.353020 5.659056 7.268363 2.311530 1.445230 19 C 5.609776 5.750027 6.682320 2.499439 3.589418 20 C 6.460883 6.122376 7.539908 2.307057 2.293652 21 H 5.585590 4.493227 6.260527 3.309975 2.063407 22 H 3.925216 2.742801 4.508942 2.642874 2.066620 23 H 5.385755 4.011643 5.683249 2.921774 2.106153 24 H 6.949728 6.054525 7.652157 2.869227 2.101079 25 H 6.894998 6.221872 7.895107 3.183603 2.096979 26 H 6.691334 6.784431 7.730759 3.335983 4.238276 27 H 5.326334 5.479912 6.201980 2.778928 4.050109 28 H 5.393966 5.828494 6.681202 2.916855 3.955313 29 H 6.612417 6.492541 7.885953 2.876376 2.818878 30 H 7.393959 7.021487 8.392512 3.168663 3.209946 16 17 18 19 20 16 N 0.000000 17 C 3.559553 0.000000 18 C 2.309195 2.503507 0.000000 19 C 1.450124 4.906047 3.699806 0.000000 20 C 1.450567 3.685271 1.522767 2.497447 0.000000 21 H 4.262941 1.083306 2.712181 5.645406 4.060531 22 H 3.939612 1.077142 3.388375 5.120453 4.343706 23 H 3.937662 1.087864 2.880290 5.284153 4.113055 24 H 2.833748 2.791037 1.088879 4.190965 2.171411 25 H 3.224787 2.837070 1.082563 4.539011 2.187235 26 H 2.055221 5.609846 3.990718 1.082442 2.600009 27 H 2.088186 5.200704 4.373886 1.076602 3.371984 28 H 2.109065 5.264659 4.176020 1.086158 2.956552 29 H 2.101522 4.191594 2.171334 2.793551 1.088244 30 H 2.095537 4.521919 2.187081 2.793475 1.082104 21 22 23 24 25 21 H 0.000000 22 H 1.760117 0.000000 23 H 1.765306 1.761439 0.000000 24 H 3.043576 3.785277 2.745291 0.000000 25 H 2.614535 3.735779 3.350041 1.762604 0.000000 26 H 6.278628 5.968928 5.913246 4.353338 4.783716 27 H 6.073996 5.292869 5.447375 4.722999 5.312516 28 H 5.922046 5.351948 5.820190 4.865919 4.851334 29 H 4.405108 4.749501 4.818835 3.035181 2.394437 30 H 4.885649 5.263889 4.767485 2.393938 2.788649 26 27 28 29 30 26 H 0.000000 27 H 1.748908 0.000000 28 H 1.762437 1.770455 0.000000 29 H 2.887457 3.812593 2.856615 0.000000 30 H 2.470354 3.619140 3.417796 1.762114 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065234 1.463374 0.974907 2 1 0 3.151754 1.865574 1.973835 3 1 0 3.043435 2.266791 0.252231 4 1 0 3.913711 0.821961 0.770613 5 8 0 1.859162 0.724294 0.933581 6 15 0 1.409195 0.026453 -0.437449 7 7 0 -0.036446 -0.603484 -0.088096 8 8 0 1.575412 0.897321 -1.594763 9 8 0 2.369018 -1.231850 -0.546257 10 6 0 2.378433 -2.280387 0.395477 11 1 0 2.458589 -1.897065 1.404974 12 1 0 1.479190 -2.872942 0.306613 13 1 0 3.241365 -2.891024 0.172932 14 6 0 -1.221443 -0.128336 0.000329 15 7 0 -2.280039 -0.945920 0.273202 16 7 0 -1.694112 1.138816 -0.135058 17 6 0 -2.208680 -2.375752 0.096147 18 6 0 -3.528908 -0.248875 0.065493 19 6 0 -0.898157 2.349148 -0.068637 20 6 0 -3.092507 1.198837 0.245777 21 1 0 -2.998710 -2.837776 0.675749 22 1 0 -1.256196 -2.732275 0.450970 23 1 0 -2.325785 -2.662140 -0.946789 24 1 0 -3.917151 -0.425163 -0.936430 25 1 0 -4.276851 -0.559517 0.783842 26 1 0 -1.523266 3.170356 -0.395035 27 1 0 -0.053931 2.284284 -0.733577 28 1 0 -0.557335 2.551013 0.942714 29 1 0 -3.200439 1.521083 1.279597 30 1 0 -3.634700 1.887995 -0.388287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0183343 0.4537101 0.3552622 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 480 primitive gaussians, 246 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1178.6577769641 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 246 RedAO= T EigKep= 1.35D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000055 -0.000002 0.000017 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) = -1003.12698694 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 -0.000001934 -0.000001629 -0.000005048 2 1 -0.000000382 -0.000000164 0.000000747 3 1 0.000000234 0.000000360 -0.000000019 4 1 0.000000358 0.000000307 0.000000623 5 8 0.000000746 0.000000277 0.000006412 6 15 0.000007412 0.000000986 0.000001754 7 7 0.000001306 0.000003959 0.000007777 8 8 -0.000000181 0.000000027 -0.000001155 9 8 -0.000009489 -0.000002429 -0.000006744 10 6 0.000003848 -0.000003740 0.000002194 11 1 -0.000000267 0.000001455 -0.000000214 12 1 -0.000000501 0.000000150 0.000000066 13 1 -0.000000701 0.000000677 -0.000000462 14 6 0.000000344 0.000015405 -0.000001884 15 7 -0.000006425 -0.000019965 0.000007292 16 7 0.000002806 0.000000733 0.000008301 17 6 0.000005111 0.000004956 -0.000004681 18 6 -0.000000477 0.000000731 -0.000003576 19 6 -0.000003304 -0.000002091 0.000007584 20 6 -0.000004260 -0.000006834 -0.000018071 21 1 0.000000677 -0.000001671 0.000000899 22 1 -0.000000405 0.000000438 0.000000203 23 1 -0.000001740 0.000000178 -0.000000838 24 1 -0.000000873 0.000002473 0.000000808 25 1 -0.000000256 -0.000000968 -0.000001001 26 1 0.000000978 0.000001496 -0.000001380 27 1 0.000001427 0.000002811 -0.000000726 28 1 0.000001999 0.000001807 -0.000001957 29 1 0.000004967 -0.000000008 0.000001092 30 1 -0.000001021 0.000000272 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019965 RMS 0.000004508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014458 RMS 0.000002467 Search for a local minimum. Step number 41 out of a maximum of 152 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 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.79D-08 DEPred=-2.18D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.23D-03 DXMaxT set to 2.54D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00160 0.00183 0.00309 0.00574 0.00596 Eigenvalues --- 0.00759 0.01254 0.01752 0.01795 0.01969 Eigenvalues --- 0.02316 0.03796 0.04560 0.04978 0.05182 Eigenvalues --- 0.05643 0.06230 0.07354 0.07724 0.07993 Eigenvalues --- 0.08083 0.08355 0.08438 0.09001 0.10349 Eigenvalues --- 0.10371 0.10729 0.10736 0.10795 0.15110 Eigenvalues --- 0.15259 0.15818 0.15966 0.15985 0.16016 Eigenvalues --- 0.16039 0.16089 0.16165 0.16191 0.16434 Eigenvalues --- 0.16554 0.17339 0.17658 0.18485 0.19394 Eigenvalues --- 0.20833 0.22940 0.23703 0.24266 0.24754 Eigenvalues --- 0.25389 0.26075 0.26312 0.28845 0.31354 Eigenvalues --- 0.32085 0.33597 0.33657 0.33748 0.33818 Eigenvalues --- 0.33924 0.33986 0.34018 0.34144 0.34285 Eigenvalues --- 0.34768 0.35032 0.35163 0.35292 0.35656 Eigenvalues --- 0.36520 0.39283 0.40611 0.43231 0.43523 Eigenvalues --- 0.44222 0.46960 0.47929 0.49326 0.53181 Eigenvalues --- 0.68883 0.78607 0.85253 1.24323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.72184880D-09. 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: 1.26518 -0.26518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028796 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04152 0.00000 0.00000 0.00000 0.00000 2.04153 R2 2.04249 0.00000 -0.00000 0.00000 -0.00000 2.04249 R3 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R4 2.67418 -0.00000 -0.00000 -0.00001 -0.00001 2.67417 R5 3.02897 0.00000 0.00001 0.00001 0.00002 3.02899 R6 3.05221 -0.00000 -0.00002 -0.00001 -0.00003 3.05219 R7 2.75499 0.00000 -0.00000 -0.00000 -0.00001 2.75499 R8 2.99772 -0.00001 -0.00000 -0.00002 -0.00002 2.99770 R9 2.41841 0.00000 0.00001 0.00000 0.00002 2.41842 R10 2.66336 0.00000 -0.00000 0.00001 0.00001 2.66337 R11 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R12 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R13 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R14 2.57969 0.00001 -0.00000 0.00002 0.00002 2.57971 R15 2.56851 -0.00000 -0.00001 -0.00002 -0.00003 2.56849 R16 2.72596 0.00000 0.00000 0.00001 0.00001 2.72597 R17 2.73109 0.00000 0.00000 0.00002 0.00002 2.73111 R18 2.74034 0.00000 0.00001 0.00001 0.00001 2.74035 R19 2.74117 0.00001 0.00001 0.00003 0.00004 2.74122 R20 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 R21 2.03550 0.00000 -0.00000 -0.00000 -0.00000 2.03550 R22 2.05577 -0.00000 0.00000 0.00000 0.00000 2.05577 R23 2.87761 -0.00000 -0.00000 -0.00002 -0.00002 2.87759 R24 2.05768 0.00000 -0.00000 0.00000 0.00000 2.05768 R25 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R26 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R27 2.03448 0.00000 0.00000 0.00001 0.00001 2.03449 R28 2.05254 -0.00000 -0.00001 -0.00001 -0.00002 2.05253 R29 2.05648 -0.00000 -0.00000 -0.00001 -0.00001 2.05648 R30 2.04488 -0.00000 -0.00000 -0.00000 -0.00000 2.04488 A1 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A2 1.90938 -0.00000 -0.00000 -0.00000 -0.00000 1.90937 A3 1.86471 0.00000 -0.00000 0.00000 0.00000 1.86471 A4 1.90698 -0.00000 -0.00001 -0.00000 -0.00001 1.90698 A5 1.92997 -0.00000 0.00000 -0.00000 -0.00000 1.92997 A6 1.93143 0.00000 0.00001 -0.00000 0.00001 1.93143 A7 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A8 1.80910 0.00000 0.00002 0.00001 0.00003 1.80913 A9 1.96811 -0.00000 -0.00002 0.00000 -0.00002 1.96809 A10 1.80715 0.00000 -0.00001 0.00000 -0.00000 1.80715 A11 2.10218 -0.00000 0.00000 -0.00001 -0.00000 2.10218 A12 1.82040 -0.00000 0.00000 -0.00002 -0.00002 1.82039 A13 1.92879 0.00000 0.00000 0.00001 0.00001 1.92880 A14 2.34466 -0.00000 -0.00003 -0.00001 -0.00004 2.34462 A15 2.15117 0.00000 0.00001 0.00001 0.00002 2.15119 A16 1.93914 -0.00000 -0.00001 -0.00001 -0.00002 1.93913 A17 1.92565 0.00000 0.00001 0.00000 0.00001 1.92567 A18 1.86315 -0.00000 -0.00001 -0.00001 -0.00001 1.86314 A19 1.90965 0.00000 0.00000 0.00000 0.00000 1.90965 A20 1.91031 0.00000 0.00000 0.00000 0.00001 1.91032 A21 1.91541 0.00000 0.00000 0.00000 0.00001 1.91542 A22 2.10539 0.00000 -0.00001 0.00000 -0.00000 2.10538 A23 2.29329 -0.00000 -0.00000 0.00000 -0.00000 2.29329 A24 1.88451 -0.00000 0.00001 -0.00001 0.00000 1.88451 A25 2.13028 -0.00000 0.00001 -0.00005 -0.00003 2.13025 A26 1.93105 0.00000 -0.00001 -0.00002 -0.00003 1.93103 A27 2.09806 -0.00000 -0.00002 -0.00006 -0.00008 2.09798 A28 2.19281 -0.00001 -0.00000 0.00000 -0.00000 2.19281 A29 1.92588 -0.00000 -0.00001 0.00001 0.00000 1.92589 A30 2.07440 0.00001 -0.00002 0.00004 0.00002 2.07442 A31 1.89758 0.00000 -0.00000 0.00001 0.00000 1.89758 A32 1.90857 -0.00000 0.00000 -0.00001 -0.00000 1.90857 A33 1.95335 -0.00000 -0.00000 -0.00002 -0.00002 1.95333 A34 1.90442 -0.00000 0.00000 0.00000 0.00000 1.90442 A35 1.89880 0.00000 -0.00000 0.00001 0.00001 1.89880 A36 1.90060 0.00000 -0.00000 0.00001 0.00001 1.90061 A37 1.76590 -0.00000 0.00000 -0.00000 0.00000 1.76591 A38 1.94150 0.00000 -0.00001 0.00000 -0.00001 1.94149 A39 1.94256 0.00000 -0.00001 0.00001 0.00001 1.94257 A40 1.94447 -0.00000 0.00001 -0.00002 -0.00002 1.94445 A41 1.97387 0.00000 0.00001 0.00000 0.00001 1.97388 A42 1.89418 0.00000 0.00000 0.00001 0.00001 1.89418 A43 1.87802 -0.00000 -0.00001 -0.00001 -0.00002 1.87800 A44 1.93033 -0.00000 -0.00001 -0.00001 -0.00001 1.93032 A45 1.94981 0.00000 0.00000 0.00001 0.00001 1.94982 A46 1.88843 -0.00000 -0.00001 -0.00001 -0.00002 1.88841 A47 1.89756 0.00000 0.00001 0.00001 0.00002 1.89758 A48 1.91796 0.00000 0.00001 0.00001 0.00002 1.91798 A49 1.77813 0.00000 -0.00000 -0.00001 -0.00001 1.77812 A50 1.93615 -0.00000 -0.00001 -0.00001 -0.00002 1.93613 A51 1.93430 -0.00000 -0.00001 0.00001 -0.00000 1.93430 A52 1.94504 -0.00000 0.00001 -0.00002 -0.00001 1.94503 A53 1.97416 0.00000 0.00000 0.00002 0.00002 1.97418 A54 1.89480 0.00000 0.00000 0.00001 0.00002 1.89482 D1 3.11032 -0.00000 0.00015 -0.00004 0.00010 3.11042 D2 1.01987 -0.00000 0.00015 -0.00005 0.00010 1.01996 D3 -1.09567 -0.00000 0.00015 -0.00004 0.00010 -1.09557 D4 -3.07206 0.00000 0.00013 0.00003 0.00015 -3.07190 D5 -0.77048 0.00000 0.00013 0.00003 0.00016 -0.77033 D6 1.31462 0.00000 0.00012 0.00004 0.00016 1.31478 D7 1.38881 -0.00000 -0.00004 -0.00006 -0.00010 1.38871 D8 -0.83133 -0.00000 -0.00003 -0.00006 -0.00010 -0.83143 D9 -3.00775 0.00000 -0.00004 -0.00006 -0.00010 -3.00785 D10 1.08735 -0.00000 -0.00004 0.00000 -0.00004 1.08732 D11 -0.80071 -0.00000 -0.00006 -0.00000 -0.00006 -0.80077 D12 -3.08397 0.00000 -0.00006 0.00001 -0.00005 -3.08402 D13 3.09694 -0.00000 -0.00004 -0.00005 -0.00009 3.09686 D14 -0.04230 -0.00000 -0.00003 -0.00010 -0.00012 -0.04243 D15 -0.87946 -0.00000 -0.00040 0.00004 -0.00035 -0.87981 D16 1.24170 -0.00000 -0.00040 0.00005 -0.00035 1.24135 D17 -2.96115 -0.00000 -0.00039 0.00005 -0.00034 -2.96149 D18 -0.31802 -0.00000 -0.00003 -0.00018 -0.00022 -0.31824 D19 -2.94467 0.00000 -0.00000 0.00007 0.00007 -2.94460 D20 2.82172 -0.00000 -0.00004 -0.00015 -0.00019 2.82153 D21 0.19507 0.00000 -0.00001 0.00011 0.00010 0.19517 D22 -0.31058 0.00000 -0.00008 0.00010 0.00003 -0.31055 D23 -2.99922 -0.00000 0.00000 -0.00004 -0.00004 -2.99926 D24 2.83314 0.00000 -0.00007 0.00006 -0.00000 2.83314 D25 0.14449 -0.00000 0.00002 -0.00008 -0.00007 0.14442 D26 2.80464 0.00000 -0.00005 0.00002 -0.00003 2.80461 D27 0.72689 0.00000 -0.00005 0.00001 -0.00003 0.72685 D28 -1.38064 0.00000 -0.00005 0.00002 -0.00003 -1.38067 D29 -0.89945 -0.00000 -0.00008 -0.00025 -0.00033 -0.89977 D30 -2.97720 -0.00000 -0.00008 -0.00025 -0.00033 -2.97753 D31 1.19846 -0.00000 -0.00008 -0.00025 -0.00033 1.19813 D32 -0.42519 -0.00000 -0.00000 -0.00009 -0.00009 -0.42528 D33 1.64174 -0.00000 0.00000 -0.00012 -0.00011 1.64162 D34 -2.52676 -0.00000 -0.00001 -0.00010 -0.00011 -2.52687 D35 -3.06271 0.00000 0.00002 0.00015 0.00017 -3.06254 D36 -0.99579 0.00000 0.00002 0.00013 0.00015 -0.99564 D37 1.11890 0.00000 0.00002 0.00014 0.00016 1.11906 D38 2.96018 -0.00000 0.00014 -0.00005 0.00009 2.96027 D39 0.90089 0.00000 0.00016 -0.00003 0.00013 0.90102 D40 -1.24145 -0.00000 0.00015 -0.00004 0.00011 -1.24134 D41 -0.66898 -0.00000 0.00006 0.00009 0.00015 -0.66882 D42 -2.72827 0.00000 0.00007 0.00012 0.00019 -2.72807 D43 1.41257 0.00000 0.00006 0.00011 0.00017 1.41275 D44 -0.39623 0.00000 -0.00002 0.00002 0.00001 -0.39623 D45 1.67571 -0.00000 -0.00001 -0.00001 -0.00002 1.67569 D46 -2.50125 -0.00000 -0.00001 0.00000 -0.00001 -2.50126 D47 -3.11968 0.00000 0.00006 -0.00010 -0.00004 -3.11973 D48 -1.04773 -0.00000 0.00006 -0.00013 -0.00007 -1.04781 D49 1.05849 -0.00000 0.00006 -0.00012 -0.00006 1.05843 D50 0.47168 -0.00000 0.00001 0.00003 0.00005 0.47173 D51 -1.59392 0.00000 0.00001 0.00006 0.00008 -1.59385 D52 2.54862 -0.00000 0.00000 0.00005 0.00005 2.54867 D53 -1.59309 0.00000 0.00002 0.00004 0.00006 -1.59303 D54 2.62449 0.00000 0.00002 0.00007 0.00009 2.62458 D55 0.48385 0.00000 0.00001 0.00006 0.00006 0.48391 D56 2.55093 0.00000 0.00001 0.00005 0.00006 2.55098 D57 0.48532 0.00000 0.00001 0.00008 0.00009 0.48540 D58 -1.65532 0.00000 -0.00000 0.00006 0.00006 -1.65526 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-5.837617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0803 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0831 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4151 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6029 -DE/DX = 0.0 ! ! R6 R(6,7) 1.6152 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4579 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5863 -DE/DX = 0.0 ! ! R9 R(7,14) 1.2798 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4094 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0828 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0806 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0803 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3651 -DE/DX = 0.0 ! ! R15 R(14,16) 1.3592 -DE/DX = 0.0 ! ! R16 R(15,17) 1.4425 -DE/DX = 0.0 ! ! R17 R(15,18) 1.4452 -DE/DX = 0.0 ! ! R18 R(16,19) 1.4501 -DE/DX = 0.0 ! ! R19 R(16,20) 1.4506 -DE/DX = 0.0 ! ! R20 R(17,21) 1.0833 -DE/DX = 0.0 ! ! R21 R(17,22) 1.0771 -DE/DX = 0.0 ! ! R22 R(17,23) 1.0879 -DE/DX = 0.0 ! ! R23 R(18,20) 1.5228 -DE/DX = 0.0 ! ! R24 R(18,24) 1.0889 -DE/DX = 0.0 ! ! R25 R(18,25) 1.0826 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0824 -DE/DX = 0.0 ! ! R27 R(19,27) 1.0766 -DE/DX = 0.0 ! ! R28 R(19,28) 1.0862 -DE/DX = 0.0 ! ! R29 R(20,29) 1.0882 -DE/DX = 0.0 ! ! R30 R(20,30) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3993 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.8399 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.262 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5794 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6625 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.4471 -DE/DX = 0.0 ! ! A8 A(5,6,7) 103.6537 -DE/DX = 0.0 ! ! A9 A(5,6,8) 112.7642 -DE/DX = 0.0 ! ! A10 A(5,6,9) 103.542 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.4459 -DE/DX = 0.0 ! ! A12 A(7,6,9) 104.3015 -DE/DX = 0.0 ! ! A13 A(8,6,9) 110.5115 -DE/DX = 0.0 ! ! A14 A(6,7,14) 134.3392 -DE/DX = 0.0 ! ! A15 A(6,9,10) 123.253 -DE/DX = 0.0 ! ! A16 A(9,10,11) 111.1048 -DE/DX = 0.0 ! ! A17 A(9,10,12) 110.3319 -DE/DX = 0.0 ! ! A18 A(9,10,13) 106.7509 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4147 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4527 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.745 -DE/DX = 0.0 ! ! A22 A(7,14,15) 120.6298 -DE/DX = 0.0 ! ! A23 A(7,14,16) 131.3957 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.9744 -DE/DX = 0.0 ! ! A25 A(14,15,17) 122.0562 -DE/DX = 0.0 ! ! A26 A(14,15,18) 110.6412 -DE/DX = 0.0 ! ! A27 A(17,15,18) 120.2101 -DE/DX = 0.0 ! ! A28 A(14,16,19) 125.639 -DE/DX = 0.0 ! ! A29 A(14,16,20) 110.345 -DE/DX = 0.0 ! ! A30 A(19,16,20) 118.8544 -DE/DX = 0.0 ! ! A31 A(15,17,21) 108.7233 -DE/DX = 0.0 ! ! A32 A(15,17,22) 109.3532 -DE/DX = 0.0 ! ! A33 A(15,17,23) 111.9186 -DE/DX = 0.0 ! ! A34 A(21,17,22) 109.1151 -DE/DX = 0.0 ! ! A35 A(21,17,23) 108.7932 -DE/DX = 0.0 ! ! A36 A(22,17,23) 108.8965 -DE/DX = 0.0 ! ! A37 A(15,18,20) 101.1789 -DE/DX = 0.0 ! ! A38 A(15,18,24) 111.2395 -DE/DX = 0.0 ! ! A39 A(15,18,25) 111.3007 -DE/DX = 0.0 ! ! A40 A(20,18,24) 111.41 -DE/DX = 0.0 ! ! A41 A(20,18,25) 113.0944 -DE/DX = 0.0 ! ! A42 A(24,18,25) 108.5283 -DE/DX = 0.0 ! ! A43 A(16,19,26) 107.6028 -DE/DX = 0.0 ! ! A44 A(16,19,27) 110.5999 -DE/DX = 0.0 ! ! A45 A(16,19,28) 111.7158 -DE/DX = 0.0 ! ! A46 A(26,19,27) 108.199 -DE/DX = 0.0 ! ! A47 A(26,19,28) 108.7224 -DE/DX = 0.0 ! ! A48 A(27,19,28) 109.8908 -DE/DX = 0.0 ! ! A49 A(16,20,18) 101.8796 -DE/DX = 0.0 ! ! A50 A(16,20,29) 110.9331 -DE/DX = 0.0 ! ! A51 A(16,20,30) 110.827 -DE/DX = 0.0 ! ! A52 A(18,20,29) 111.4426 -DE/DX = 0.0 ! ! A53 A(18,20,30) 113.1109 -DE/DX = 0.0 ! ! A54 A(29,20,30) 108.5643 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 178.208 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 58.434 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -62.7773 -DE/DX = 0.0 ! ! D4 D(1,5,6,7) -176.0158 -DE/DX = 0.0 ! ! D5 D(1,5,6,8) -44.1455 -DE/DX = 0.0 ! ! D6 D(1,5,6,9) 75.3221 -DE/DX = 0.0 ! ! D7 D(5,6,7,14) 79.5729 -DE/DX = 0.0 ! ! D8 D(8,6,7,14) -47.6317 -DE/DX = 0.0 ! ! D9 D(9,6,7,14) -172.3317 -DE/DX = 0.0 ! ! D10 D(5,6,9,10) 62.3006 -DE/DX = 0.0 ! ! D11 D(7,6,9,10) -45.8773 -DE/DX = 0.0 ! ! D12 D(8,6,9,10) -176.6984 -DE/DX = 0.0 ! ! D13 D(6,7,14,15) 177.4418 -DE/DX = 0.0 ! ! D14 D(6,7,14,16) -2.4238 -DE/DX = 0.0 ! ! D15 D(6,9,10,11) -50.3891 -DE/DX = 0.0 ! ! D16 D(6,9,10,12) 71.1441 -DE/DX = 0.0 ! ! D17 D(6,9,10,13) -169.6614 -DE/DX = 0.0 ! ! D18 D(7,14,15,17) -18.2215 -DE/DX = 0.0 ! ! D19 D(7,14,15,18) -168.7173 -DE/DX = 0.0 ! ! D20 D(16,14,15,17) 161.6725 -DE/DX = 0.0 ! ! D21 D(16,14,15,18) 11.1767 -DE/DX = 0.0 ! ! D22 D(7,14,16,19) -17.7947 -DE/DX = 0.0 ! ! D23 D(7,14,16,20) -171.8428 -DE/DX = 0.0 ! ! D24 D(15,14,16,19) 162.3269 -DE/DX = 0.0 ! ! D25 D(15,14,16,20) 8.2787 -DE/DX = 0.0 ! ! D26 D(14,15,17,21) 160.6942 -DE/DX = 0.0 ! ! D27 D(14,15,17,22) 41.6476 -DE/DX = 0.0 ! ! D28 D(14,15,17,23) -79.1048 -DE/DX = 0.0 ! ! D29 D(18,15,17,21) -51.5346 -DE/DX = 0.0 ! ! D30 D(18,15,17,22) -170.5811 -DE/DX = 0.0 ! ! D31 D(18,15,17,23) 68.6664 -DE/DX = 0.0 ! ! D32 D(14,15,18,20) -24.3616 -DE/DX = 0.0 ! ! D33 D(14,15,18,24) 94.0645 -DE/DX = 0.0 ! ! D34 D(14,15,18,25) -144.7728 -DE/DX = 0.0 ! ! D35 D(17,15,18,20) -175.4805 -DE/DX = 0.0 ! ! D36 D(17,15,18,24) -57.0544 -DE/DX = 0.0 ! ! D37 D(17,15,18,25) 64.1083 -DE/DX = 0.0 ! ! D38 D(14,16,19,26) 169.606 -DE/DX = 0.0 ! ! D39 D(14,16,19,27) 51.6173 -DE/DX = 0.0 ! ! D40 D(14,16,19,28) -71.1299 -DE/DX = 0.0 ! ! D41 D(20,16,19,26) -38.3295 -DE/DX = 0.0 ! ! D42 D(20,16,19,27) -156.3182 -DE/DX = 0.0 ! ! D43 D(20,16,19,28) 80.9346 -DE/DX = 0.0 ! ! D44 D(14,16,20,18) -22.7026 -DE/DX = 0.0 ! ! D45 D(14,16,20,29) 96.0113 -DE/DX = 0.0 ! ! D46 D(14,16,20,30) -143.3108 -DE/DX = 0.0 ! ! D47 D(19,16,20,18) -178.7446 -DE/DX = 0.0 ! ! D48 D(19,16,20,29) -60.0307 -DE/DX = 0.0 ! ! D49 D(19,16,20,30) 60.6471 -DE/DX = 0.0 ! ! D50 D(15,18,20,16) 27.0255 -DE/DX = 0.0 ! ! D51 D(15,18,20,29) -91.3251 -DE/DX = 0.0 ! ! D52 D(15,18,20,30) 146.0253 -DE/DX = 0.0 ! ! D53 D(24,18,20,16) -91.2773 -DE/DX = 0.0 ! ! D54 D(24,18,20,29) 150.372 -DE/DX = 0.0 ! ! D55 D(24,18,20,30) 27.7224 -DE/DX = 0.0 ! ! D56 D(25,18,20,16) 146.1572 -DE/DX = 0.0 ! ! D57 D(25,18,20,29) 27.8066 -DE/DX = 0.0 ! ! D58 D(25,18,20,30) -94.843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420739 -0.368773 0.588859 2 1 0 0.737801 -0.935719 1.204713 3 1 0 0.939241 0.530920 0.232592 4 1 0 2.292915 -0.100249 1.172180 5 8 0 1.782801 -1.202168 -0.496000 6 15 0 2.764159 -0.637163 -1.630407 7 7 0 2.830384 -1.837140 -2.709488 8 8 0 2.420844 0.716007 -2.050503 9 8 0 4.188885 -0.658087 -0.933165 10 6 0 4.812754 -1.839802 -0.485149 11 1 0 4.141518 -2.426008 0.129872 12 1 0 5.140057 -2.433750 -1.326430 13 1 0 5.667279 -1.537230 0.102468 14 6 0 2.059077 -2.239603 -3.648057 15 7 0 2.422832 -3.284960 -4.447080 16 7 0 0.838839 -1.803195 -4.057921 17 6 0 3.791163 -3.729818 -4.550181 18 6 0 1.536449 -3.389884 -5.583745 19 6 0 -0.064788 -0.972744 -3.285476 20 6 0 0.284876 -2.709332 -5.045941 21 1 0 3.799925 -4.739519 -4.942583 22 1 0 4.241884 -3.727665 -3.571876 23 1 0 4.376778 -3.092579 -5.209294 24 1 0 1.937194 -2.860349 -6.446679 25 1 0 1.372201 -4.423571 -5.860255 26 1 0 -0.857696 -0.648451 -3.947150 27 1 0 0.444943 -0.098627 -2.917826 28 1 0 -0.504337 -1.520153 -2.456695 29 1 0 -0.389303 -3.426191 -4.581322 30 1 0 -0.261412 -2.164199 -5.804459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080328 0.000000 3 H 1.080839 1.771053 0.000000 4 H 1.083078 1.765630 1.764548 0.000000 5 O 1.415117 2.013813 2.060591 2.063315 0.000000 6 P 2.608056 3.497595 2.857536 2.892204 1.602864 7 N 3.875861 4.529065 4.223738 4.286375 2.529852 8 O 3.023771 4.019610 2.727990 3.326910 2.550093 9 O 3.172206 4.069101 3.651426 2.887623 2.505270 10 C 3.850089 4.503137 4.597780 3.481720 3.096338 11 H 3.441733 3.868014 4.359880 3.148475 2.730027 12 H 4.665382 5.294397 5.372772 4.449101 3.671182 13 H 4.431137 5.086896 5.162221 3.820410 3.944566 14 C 4.675355 5.195696 4.897885 5.278845 3.329875 15 N 5.905001 6.348309 6.217823 6.460291 4.512062 16 N 4.897830 5.334607 4.885353 5.689316 3.733575 17 C 6.582194 7.088640 7.011582 6.940025 5.182560 18 C 6.873249 7.262501 7.039826 7.552249 5.543640 19 C 4.193095 4.561504 3.955488 5.117686 3.353714 20 C 6.206399 6.513180 6.228190 7.035949 5.021682 21 H 7.440484 7.850780 7.921079 7.822036 6.029407 22 H 6.045886 6.548997 6.596740 6.281935 4.678273 23 H 7.055201 7.683338 7.386510 7.349812 5.702413 24 H 7.481543 7.980384 7.557069 8.111209 6.179319 25 H 7.618058 7.904513 7.864936 8.306261 6.270666 26 H 5.083785 5.400909 4.700015 6.036092 4.380555 27 H 3.649932 4.216849 3.250508 4.488113 2.978743 28 H 3.782460 3.910291 3.677376 4.796820 3.029264 29 H 6.273343 6.399297 6.371619 7.166517 5.133631 30 H 6.850381 7.185825 6.719467 7.710900 5.769234 6 7 8 9 10 6 P 0.000000 7 N 1.615161 0.000000 8 O 1.457880 2.668435 0.000000 9 O 1.586325 2.528045 2.502508 0.000000 10 C 2.637176 2.979511 3.834544 1.409391 0.000000 11 H 2.862808 3.182421 4.193687 2.063453 1.082796 12 H 2.994164 2.757423 4.223668 2.052405 1.080581 13 H 3.498727 4.005623 4.500189 2.007755 1.080304 14 C 2.671304 1.279767 3.379155 3.795776 4.212668 15 N 3.880848 2.298153 4.663832 4.729377 4.847382 16 N 3.310485 2.405343 3.588711 4.722094 5.343972 17 C 4.375424 2.809534 5.281243 4.761987 4.597858 18 C 4.971280 3.513778 5.488560 6.010492 6.255606 19 C 3.294663 3.075867 3.248908 4.870945 5.690697 20 C 4.701766 3.563614 5.026725 6.030242 6.485259 21 H 5.373327 3.788209 6.326829 5.734528 5.413215 22 H 3.937534 2.511998 5.037558 4.048199 3.663032 23 H 4.630123 3.196325 5.320617 4.924158 4.906839 24 H 5.368696 3.976348 5.687759 6.349717 6.697029 25 H 5.845172 4.329348 6.482987 6.810931 6.885131 26 H 4.299448 4.067766 4.025896 5.878109 6.749724 27 H 2.706701 2.959081 2.306527 4.274222 5.294089 28 H 3.485038 3.359278 3.704335 5.009055 5.679844 29 H 5.141099 4.049102 5.608902 6.475434 6.808573 30 H 5.376675 4.386914 5.438959 6.767793 7.358496 11 12 13 14 15 11 H 0.000000 12 H 1.765774 0.000000 13 H 1.765963 1.767332 0.000000 14 C 4.317877 3.862653 5.251561 0.000000 15 N 4.963887 4.224491 5.854860 1.365111 0.000000 16 N 5.369655 5.134113 6.379139 1.359199 2.203659 17 C 4.870890 3.727181 5.474888 2.456562 1.442518 18 C 6.353020 5.659056 7.268363 2.311530 1.445230 19 C 5.609776 5.750027 6.682320 2.499439 3.589418 20 C 6.460883 6.122376 7.539908 2.307057 2.293652 21 H 5.585590 4.493227 6.260527 3.309975 2.063407 22 H 3.925216 2.742801 4.508942 2.642874 2.066620 23 H 5.385755 4.011643 5.683249 2.921774 2.106153 24 H 6.949728 6.054525 7.652157 2.869227 2.101079 25 H 6.894998 6.221872 7.895107 3.183603 2.096979 26 H 6.691334 6.784431 7.730759 3.335983 4.238276 27 H 5.326334 5.479912 6.201980 2.778928 4.050109 28 H 5.393966 5.828494 6.681202 2.916855 3.955313 29 H 6.612417 6.492541 7.885953 2.876376 2.818878 30 H 7.393959 7.021487 8.392512 3.168663 3.209946 16 17 18 19 20 16 N 0.000000 17 C 3.559553 0.000000 18 C 2.309195 2.503507 0.000000 19 C 1.450124 4.906047 3.699806 0.000000 20 C 1.450567 3.685271 1.522767 2.497447 0.000000 21 H 4.262941 1.083306 2.712181 5.645406 4.060531 22 H 3.939612 1.077142 3.388375 5.120453 4.343706 23 H 3.937662 1.087864 2.880290 5.284153 4.113055 24 H 2.833748 2.791037 1.088879 4.190965 2.171411 25 H 3.224787 2.837070 1.082563 4.539011 2.187235 26 H 2.055221 5.609846 3.990718 1.082442 2.600009 27 H 2.088186 5.200704 4.373886 1.076602 3.371984 28 H 2.109065 5.264659 4.176020 1.086158 2.956552 29 H 2.101522 4.191594 2.171334 2.793551 1.088244 30 H 2.095537 4.521919 2.187081 2.793475 1.082104 21 22 23 24 25 21 H 0.000000 22 H 1.760117 0.000000 23 H 1.765306 1.761439 0.000000 24 H 3.043576 3.785277 2.745291 0.000000 25 H 2.614535 3.735779 3.350041 1.762604 0.000000 26 H 6.278628 5.968928 5.913246 4.353338 4.783716 27 H 6.073996 5.292869 5.447375 4.722999 5.312516 28 H 5.922046 5.351948 5.820190 4.865919 4.851334 29 H 4.405108 4.749501 4.818835 3.035181 2.394437 30 H 4.885649 5.263889 4.767485 2.393938 2.788649 26 27 28 29 30 26 H 0.000000 27 H 1.748908 0.000000 28 H 1.762437 1.770455 0.000000 29 H 2.887457 3.812593 2.856615 0.000000 30 H 2.470354 3.619140 3.417796 1.762114 0.000000 Stoichiometry C7H16N3O3P Framework group C1[X(C7H16N3O3P)] Deg. of freedom 84 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 3.065234 1.463374 0.974907 2 1 0 3.151754 1.865574 1.973835 3 1 0 3.043435 2.266791 0.252231 4 1 0 3.913711 0.821961 0.770613 5 8 0 1.859162 0.724294 0.933581 6 15 0 1.409195 0.026453 -0.437449 7 7 0 -0.036446 -0.603484 -0.088096 8 8 0 1.575412 0.897321 -1.594763 9 8 0 2.369018 -1.231850 -0.546257 10 6 0 2.378433 -2.280387 0.395477 11 1 0 2.458589 -1.897065 1.404974 12 1 0 1.479190 -2.872942 0.306613 13 1 0 3.241365 -2.891024 0.172932 14 6 0 -1.221443 -0.128336 0.000329 15 7 0 -2.280039 -0.945920 0.273202 16 7 0 -1.694112 1.138816 -0.135058 17 6 0 -2.208680 -2.375752 0.096147 18 6 0 -3.528908 -0.248875 0.065493 19 6 0 -0.898157 2.349148 -0.068637 20 6 0 -3.092507 1.198837 0.245777 21 1 0 -2.998710 -2.837776 0.675749 22 1 0 -1.256196 -2.732275 0.450970 23 1 0 -2.325785 -2.662140 -0.946789 24 1 0 -3.917151 -0.425163 -0.936430 25 1 0 -4.276851 -0.559517 0.783842 26 1 0 -1.523266 3.170356 -0.395035 27 1 0 -0.053931 2.284284 -0.733577 28 1 0 -0.557335 2.551013 0.942714 29 1 0 -3.200439 1.521083 1.279597 30 1 0 -3.634700 1.887995 -0.388287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0183343 0.4537101 0.3552622 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -80.05927 -20.56621 -20.56346 -20.47417 -15.59651 Alpha occ. eigenvalues -- -15.59145 -15.51435 -11.37281 -11.28119 -11.28005 Alpha occ. eigenvalues -- -11.26920 -11.26908 -11.25910 -11.25325 -7.58386 Alpha occ. eigenvalues -- -5.48246 -5.48181 -5.48167 -1.41143 -1.35999 Alpha occ. eigenvalues -- -1.35698 -1.26685 -1.22363 -1.18528 -1.03625 Alpha occ. eigenvalues -- -0.98923 -0.95052 -0.93454 -0.93260 -0.86689 Alpha occ. eigenvalues -- -0.81376 -0.73940 -0.71416 -0.71041 -0.68727 Alpha occ. eigenvalues -- -0.66340 -0.65221 -0.64572 -0.62538 -0.61920 Alpha occ. eigenvalues -- -0.61484 -0.60723 -0.60166 -0.58175 -0.57841 Alpha occ. eigenvalues -- -0.55460 -0.54552 -0.54291 -0.52138 -0.51942 Alpha occ. eigenvalues -- -0.51179 -0.48441 -0.46666 -0.45606 -0.45163 Alpha occ. eigenvalues -- -0.42066 -0.39227 -0.36900 -0.36514 Alpha virt. eigenvalues -- 0.18468 0.21652 0.23614 0.24394 0.26515 Alpha virt. eigenvalues -- 0.26902 0.27387 0.29656 0.30502 0.30811 Alpha virt. eigenvalues -- 0.31333 0.31682 0.32224 0.32313 0.32609 Alpha virt. eigenvalues -- 0.32790 0.34014 0.34928 0.36635 0.37401 Alpha virt. eigenvalues -- 0.37727 0.39052 0.39559 0.41613 0.42492 Alpha virt. eigenvalues -- 0.43548 0.45781 0.47142 0.50267 0.52268 Alpha virt. eigenvalues -- 0.57795 0.60281 0.60505 0.65245 0.67005 Alpha virt. eigenvalues -- 0.70301 0.72317 0.73636 0.73760 0.75388 Alpha virt. eigenvalues -- 0.76176 0.77024 0.77691 0.78269 0.80626 Alpha virt. eigenvalues -- 0.80808 0.83723 0.84983 0.86368 0.88921 Alpha virt. eigenvalues -- 0.90966 0.92254 0.94603 0.96271 0.98023 Alpha virt. eigenvalues -- 0.99213 1.03213 1.04400 1.06107 1.08563 Alpha virt. eigenvalues -- 1.09090 1.09143 1.10479 1.11394 1.11866 Alpha virt. eigenvalues -- 1.13185 1.13647 1.14090 1.14744 1.16140 Alpha virt. eigenvalues -- 1.16495 1.18497 1.19085 1.19857 1.20659 Alpha virt. eigenvalues -- 1.21722 1.22337 1.22884 1.24525 1.25732 Alpha virt. eigenvalues -- 1.26702 1.28788 1.32071 1.32587 1.35499 Alpha virt. eigenvalues -- 1.35615 1.37189 1.38536 1.38938 1.40579 Alpha virt. eigenvalues -- 1.45275 1.46304 1.50794 1.51744 1.53563 Alpha virt. eigenvalues -- 1.56033 1.57691 1.59239 1.60258 1.62333 Alpha virt. eigenvalues -- 1.64230 1.70010 1.72300 1.74854 1.76862 Alpha virt. eigenvalues -- 1.79793 1.80712 1.82693 1.86372 1.87367 Alpha virt. eigenvalues -- 1.91184 1.94658 1.96553 1.98304 2.04105 Alpha virt. eigenvalues -- 2.05410 2.08473 2.11847 2.13808 2.16139 Alpha virt. eigenvalues -- 2.17490 2.19311 2.20876 2.22599 2.23386 Alpha virt. eigenvalues -- 2.25501 2.28152 2.29749 2.30939 2.31674 Alpha virt. eigenvalues -- 2.32304 2.36933 2.38335 2.38897 2.41568 Alpha virt. eigenvalues -- 2.41960 2.42810 2.43947 2.45194 2.47809 Alpha virt. eigenvalues -- 2.49893 2.51821 2.53672 2.54639 2.56319 Alpha virt. eigenvalues -- 2.58189 2.59749 2.60944 2.63167 2.68457 Alpha virt. eigenvalues -- 2.71080 2.71603 2.73322 2.76351 2.77544 Alpha virt. eigenvalues -- 2.78257 2.84506 2.89900 2.93678 2.95155 Alpha virt. eigenvalues -- 2.96005 3.00561 3.05466 3.09861 3.11146 Alpha virt. eigenvalues -- 3.12533 3.16592 3.17267 3.20147 3.28066 Alpha virt. eigenvalues -- 3.31294 3.60820 3.62959 3.94974 4.37055 Alpha virt. eigenvalues -- 4.44385 4.47983 4.49905 4.56387 4.60925 Alpha virt. eigenvalues -- 4.64862 4.70645 4.71331 4.74899 4.81455 Alpha virt. eigenvalues -- 4.94303 4.99754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824521 0.398728 0.397116 0.395265 0.185465 -0.016864 2 H 0.398728 0.524889 -0.030508 -0.033281 -0.035876 0.002306 3 H 0.397116 -0.030508 0.516847 -0.034362 -0.034865 -0.006783 4 H 0.395265 -0.033281 -0.034362 0.543904 -0.036124 -0.006564 5 O 0.185465 -0.035876 -0.034865 -0.036124 8.479081 0.286358 6 P -0.016864 0.002306 -0.006783 -0.006564 0.286358 11.803786 7 N 0.001180 -0.000032 -0.000078 -0.000118 -0.047189 0.413907 8 O -0.000717 0.000069 0.005334 -0.000746 -0.031138 0.612344 9 O -0.000336 -0.000061 -0.000198 0.004263 -0.036677 0.319820 10 C 0.000327 0.000017 -0.000024 -0.000006 -0.001385 -0.012555 11 H -0.000081 0.000012 0.000041 -0.000542 0.005398 -0.005376 12 H -0.000014 0.000000 -0.000001 0.000029 -0.000119 -0.004843 13 H 0.000013 -0.000000 0.000001 0.000004 -0.000052 0.001003 14 C -0.000064 0.000003 -0.000019 0.000002 0.003236 -0.015331 15 N 0.000001 -0.000000 0.000000 -0.000000 -0.000047 -0.002440 16 N -0.000008 0.000002 0.000005 -0.000000 -0.000150 -0.002629 17 C -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000100 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000043 19 C 0.000008 0.000015 -0.000127 0.000005 0.002116 -0.006050 20 C 0.000000 0.000000 0.000000 -0.000000 -0.000007 -0.000085 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000005 0.000048 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000129 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 25 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000003 26 H -0.000009 -0.000000 -0.000005 0.000000 0.000080 0.000504 27 H 0.000073 -0.000009 0.000486 -0.000008 -0.001667 0.003667 28 H 0.000123 -0.000037 -0.000012 0.000006 0.000759 -0.000712 29 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 0.000015 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 7 8 9 10 11 12 1 C 0.001180 -0.000717 -0.000336 0.000327 -0.000081 -0.000014 2 H -0.000032 0.000069 -0.000061 0.000017 0.000012 0.000000 3 H -0.000078 0.005334 -0.000198 -0.000024 0.000041 -0.000001 4 H -0.000118 -0.000746 0.004263 -0.000006 -0.000542 0.000029 5 O -0.047189 -0.031138 -0.036677 -0.001385 0.005398 -0.000119 6 P 0.413907 0.612344 0.319820 -0.012555 -0.005376 -0.004843 7 N 7.117583 -0.035218 -0.045021 -0.003067 -0.000370 0.003179 8 O -0.035218 8.229578 -0.034781 0.000472 -0.000041 -0.000044 9 O -0.045021 -0.034781 8.399106 0.190655 -0.036108 -0.035827 10 C -0.003067 0.000472 0.190655 4.810219 0.392181 0.396028 11 H -0.000370 -0.000041 -0.036108 0.392181 0.547258 -0.035519 12 H 0.003179 -0.000044 -0.035827 0.396028 -0.035519 0.535149 13 H 0.000184 -0.000018 -0.036358 0.399756 -0.032530 -0.032423 14 C 0.621450 -0.000249 -0.000661 -0.000199 -0.000057 0.000130 15 N -0.088501 -0.000015 0.000003 0.000013 0.000001 -0.000056 16 N -0.101860 0.001179 -0.000023 -0.000001 -0.000001 0.000007 17 C -0.004291 -0.000002 0.000003 -0.000112 0.000002 -0.000023 18 C 0.001051 0.000002 0.000000 -0.000000 0.000000 -0.000001 19 C 0.005776 -0.013030 -0.000033 0.000002 0.000001 0.000000 20 C 0.002189 -0.000009 0.000000 0.000000 0.000000 0.000000 21 H 0.000187 0.000000 -0.000000 0.000001 -0.000000 0.000002 22 H 0.003414 0.000003 -0.000047 0.000068 0.000008 0.000791 23 H 0.001871 -0.000001 -0.000001 -0.000000 0.000000 0.000017 24 H 0.000015 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000054 0.000092 0.000000 0.000000 0.000000 0.000000 27 H -0.001605 0.019186 0.000037 -0.000002 0.000001 0.000000 28 H 0.000896 0.000049 0.000001 0.000000 -0.000000 -0.000000 29 H -0.000039 0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000031 0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000013 -0.000064 0.000001 -0.000008 -0.000000 -0.000000 2 H -0.000000 0.000003 -0.000000 0.000002 0.000000 -0.000000 3 H 0.000001 -0.000019 0.000000 0.000005 0.000000 -0.000000 4 H 0.000004 0.000002 -0.000000 -0.000000 0.000000 0.000000 5 O -0.000052 0.003236 -0.000047 -0.000150 0.000002 0.000001 6 P 0.001003 -0.015331 -0.002440 -0.002629 -0.000100 0.000043 7 N 0.000184 0.621450 -0.088501 -0.101860 -0.004291 0.001051 8 O -0.000018 -0.000249 -0.000015 0.001179 -0.000002 0.000002 9 O -0.036358 -0.000661 0.000003 -0.000023 0.000003 0.000000 10 C 0.399756 -0.000199 0.000013 -0.000001 -0.000112 -0.000000 11 H -0.032530 -0.000057 0.000001 -0.000001 0.000002 0.000000 12 H -0.032423 0.000130 -0.000056 0.000007 -0.000023 -0.000001 13 H 0.523221 0.000005 -0.000000 0.000000 0.000001 0.000000 14 C 0.000005 3.915327 0.312218 0.344678 -0.036827 -0.065876 15 N -0.000000 0.312218 7.372389 -0.130699 0.232369 0.247828 16 N 0.000000 0.344678 -0.130699 7.391185 0.003126 -0.034891 17 C 0.000001 -0.036827 0.232369 0.003126 4.921670 -0.043834 18 C 0.000000 -0.065876 0.247828 -0.034891 -0.043834 4.915482 19 C -0.000000 -0.030537 0.003410 0.203302 -0.000061 0.004676 20 C -0.000000 -0.066191 -0.038758 0.247593 0.004813 0.346267 21 H -0.000000 0.003788 -0.044475 0.000002 0.401659 -0.003787 22 H -0.000000 -0.003548 -0.032860 0.000217 0.401325 0.003479 23 H -0.000000 -0.001285 -0.052874 -0.000050 0.399700 -0.000285 24 H -0.000000 0.002572 -0.057937 0.000644 -0.000175 0.399414 25 H -0.000000 0.003846 -0.045514 0.003176 -0.001853 0.414494 26 H -0.000000 0.003521 -0.000054 -0.039856 0.000003 0.000105 27 H 0.000000 -0.002901 0.000017 -0.031660 0.000003 -0.000187 28 H 0.000000 -0.002535 -0.000054 -0.050947 -0.000007 -0.000048 29 H 0.000000 0.001229 0.000745 -0.056859 -0.000245 -0.034917 30 H -0.000000 0.004206 0.003158 -0.044834 -0.000028 -0.033475 19 20 21 22 23 24 1 C 0.000008 0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 H 0.000015 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 H -0.000127 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 H 0.000005 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 O 0.002116 -0.000007 0.000000 -0.000005 0.000000 0.000000 6 P -0.006050 -0.000085 -0.000008 0.000048 0.000129 0.000020 7 N 0.005776 0.002189 0.000187 0.003414 0.001871 0.000015 8 O -0.013030 -0.000009 0.000000 0.000003 -0.000001 -0.000000 9 O -0.000033 0.000000 -0.000000 -0.000047 -0.000001 -0.000000 10 C 0.000002 0.000000 0.000001 0.000068 -0.000000 0.000000 11 H 0.000001 0.000000 -0.000000 0.000008 0.000000 0.000000 12 H 0.000000 0.000000 0.000002 0.000791 0.000017 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C -0.030537 -0.066191 0.003788 -0.003548 -0.001285 0.002572 15 N 0.003410 -0.038758 -0.044475 -0.032860 -0.052874 -0.057937 16 N 0.203302 0.247593 0.000002 0.000217 -0.000050 0.000644 17 C -0.000061 0.004813 0.401659 0.401325 0.399700 -0.000175 18 C 0.004676 0.346267 -0.003787 0.003479 -0.000285 0.399414 19 C 5.030364 -0.041792 0.000003 0.000002 -0.000008 -0.000254 20 C -0.041792 4.915331 -0.000087 -0.000233 0.000006 -0.034845 21 H 0.000003 -0.000087 0.532658 -0.023080 -0.037868 -0.000937 22 H 0.000002 -0.000233 -0.023080 0.459502 -0.027357 -0.000174 23 H -0.000008 0.000006 -0.037868 -0.027357 0.547121 0.004327 24 H -0.000254 -0.034845 -0.000937 -0.000174 0.004327 0.546320 25 H -0.000031 -0.033556 0.002437 0.000030 -0.000634 -0.037029 26 H 0.397271 -0.004946 -0.000000 0.000000 -0.000000 -0.000018 27 H 0.386405 0.002819 0.000000 0.000000 -0.000001 -0.000000 28 H 0.396759 0.000130 -0.000000 -0.000000 0.000001 0.000012 29 H 0.000664 0.399833 -0.000016 0.000005 0.000014 0.004082 30 H -0.002968 0.414053 -0.000002 0.000002 0.000005 -0.003346 25 26 27 28 29 30 1 C 0.000000 -0.000009 0.000073 0.000123 0.000000 -0.000000 2 H -0.000000 -0.000000 -0.000009 -0.000037 -0.000000 0.000000 3 H -0.000000 -0.000005 0.000486 -0.000012 -0.000000 0.000000 4 H -0.000000 0.000000 -0.000008 0.000006 -0.000000 0.000000 5 O -0.000000 0.000080 -0.001667 0.000759 -0.000001 0.000000 6 P -0.000003 0.000504 0.003667 -0.000712 0.000015 0.000009 7 N -0.000001 -0.000054 -0.001605 0.000896 -0.000039 -0.000031 8 O 0.000000 0.000092 0.019186 0.000049 0.000000 0.000000 9 O -0.000000 0.000000 0.000037 0.000001 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 C 0.003846 0.003521 -0.002901 -0.002535 0.001229 0.004206 15 N -0.045514 -0.000054 0.000017 -0.000054 0.000745 0.003158 16 N 0.003176 -0.039856 -0.031660 -0.050947 -0.056859 -0.044834 17 C -0.001853 0.000003 0.000003 -0.000007 -0.000245 -0.000028 18 C 0.414494 0.000105 -0.000187 -0.000048 -0.034917 -0.033475 19 C -0.000031 0.397271 0.386405 0.396759 0.000664 -0.002968 20 C -0.033556 -0.004946 0.002819 0.000130 0.399833 0.414053 21 H 0.002437 -0.000000 0.000000 -0.000000 -0.000016 -0.000002 22 H 0.000030 0.000000 0.000000 -0.000000 0.000005 0.000002 23 H -0.000634 -0.000000 -0.000001 0.000001 0.000014 0.000005 24 H -0.037029 -0.000018 -0.000000 0.000012 0.004082 -0.003346 25 H 0.509206 -0.000005 0.000001 0.000004 -0.003309 0.000337 26 H -0.000005 0.519062 -0.019954 -0.034156 -0.001034 0.002327 27 H 0.000001 -0.019954 0.408152 -0.024945 -0.000166 0.000117 28 H 0.000004 -0.034156 -0.024945 0.534776 0.003203 -0.000451 29 H -0.003309 -0.001034 -0.000166 0.003203 0.545001 -0.036458 30 H 0.000337 0.002327 0.000117 -0.000451 -0.036458 0.505654 Mulliken charges: 1 1 C -0.184727 2 H 0.173763 3 H 0.187152 4 H 0.168275 5 O -0.737193 6 P 1.636384 7 N -0.845408 8 O -0.752299 9 O -0.687755 10 C -0.172388 11 H 0.165724 12 H 0.173538 13 H 0.177194 14 C 1.010071 15 N -0.677867 16 N -0.700646 17 C -0.277118 18 C -0.115540 19 C -0.335889 20 C -0.112527 21 H 0.169523 22 H 0.218413 23 H 0.167173 24 H 0.177310 25 H 0.188405 26 H 0.177128 27 H 0.262141 28 H 0.177189 29 H 0.178253 30 H 0.191724 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344462 5 O -0.737193 6 P 1.636384 7 N -0.845408 8 O -0.752299 9 O -0.687755 10 C 0.344067 14 C 1.010071 15 N -0.677867 16 N -0.700646 17 C 0.277991 18 C 0.250175 19 C 0.280570 20 C 0.257450 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 2147325935 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.59D+01 NSMCal= 4005 NSMKep= 3513 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3513 NTPThr= 100 NPartT= 1 Incr= 35 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 1 ThrOK=F IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 35. PRISM was handed 2147025471 working-precision words and 3513 shell-pairs IPart= 0 NShTot= 3513 NBatch= 60 AvBLen= 58.5 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 36. Electronic moments (au): -118.00000000 -1.86161941 -0.15575054 1.54364160 -2101.88398192 -920.55595226 -265.09642385 -1.53296099 6.79613581 1.84643388 1646.10119358 504.40317965 80.36635385 117.61934915 277.89337155 -691.59797629 -516.17564213 -223.99371190 -225.81786203 -182.37417768 -65325.86947131 -17918.93983650 -2057.07697760 -1372.63474120 -1738.14674826 1062.23646570 448.85293692 37.31655780 59.33142057 -16615.06316277 -4888.49142938 -1853.58067459 -1187.64448908 -854.84422096 -891.45457958 Electronic spatial extent (au): = 3287.5364 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 118.00000000 0.00000000 0.00000000 -0.00000000 2046.63043267 860.83446875 190.92314985 -0.00000000 0.00000000 0.00000000 -1661.97590166 -511.43660956 -65.80148999 -110.04299384 -273.76438634 724.77260661 507.63234848 217.56693062 236.65895989 187.61376424 58689.10711481 14916.20325246 1149.82944834 1399.93873788 1858.23774479 -1111.71156639 -470.98374165 21.20866335 -11.11591757 15060.29023340 3493.65386067 1163.07352568 1206.42865988 906.42349898 878.91031231 Total moments (au): -0.00000000 -1.86161941 -0.15575054 1.54364160 -55.25354925 -59.72148351 -74.17327400 -1.53296099 6.79613581 1.84643388 -15.87470808 -7.03342991 14.56486387 7.57635530 4.12898521 33.17463032 -8.54329364 -6.42678128 10.84109785 5.23958656 -6636.76235649 -3002.73658404 -907.24752926 27.30399668 120.09099653 -49.47510069 -22.13080473 58.52522115 48.21550299 -1554.77292936 -1394.83756871 -690.50714891 18.78417080 51.57927802 -12.54426727 Traceless Quadrup. (au): 7.79588633 3.32795208 -11.12383841 -1.53296099 6.79613581 1.84643388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7318 Y= -0.3959 Z= 3.9235 Tot= 6.1596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3179 YY= -80.3274 ZZ= -99.7656 XY= -2.0619 XZ= 9.1410 YZ= 2.4835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4857 YY= 4.4762 ZZ= -14.9619 XY= -2.0619 XZ= 9.1410 YZ= 2.4835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2990 YYY= -5.0061 ZZZ= 10.3667 XYY= 5.3926 XXY= 2.9389 XXZ= 23.6124 XZZ= -6.0808 YZZ= -4.5743 YYZ= 7.7163 XYZ= 3.7293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.7229 YYYY= -1130.9746 ZZZZ= -341.7129 XXXY= 10.2840 XXXZ= 45.2320 YYYX= -18.6347 YYYZ= -8.3355 ZZZX= 22.0434 ZZZY= 18.1603 XXYY= -585.6020 XXZZ= -525.3627 YYZZ= -260.0781 XXYZ= 7.0750 YYXZ= 19.4272 ZZXY= -4.7248 N-N= 1.178657776964D+03 E-N=-4.722618956996D+03 KE= 1.001750049696D+03 Entering OneElI... OneElI was handed 2147355290 working-precision words. Calculate electrostatic properties NBasis = 246 MinDer = 0 MaxDer = 0 NGrid = 30 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.59D+01 NSMCal= 4005 NSMKep= 3190 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 95700 NTPThr= 100 NPartT= 12 Incr= 79 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 79. PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs PRISM was handed 178834621 working-precision words and 3190 shell-pairs IPart= 0 NShTot= 8760 NBatch= 292 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 7770 NBatch= 259 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 6 NShTot= 7830 NBatch= 261 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 7980 NBatch= 266 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 7380 NBatch= 246 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 7560 NBatch= 252 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 7440 NBatch= 248 AvBLen= 30.0 IPart= 8 NShTot= 7680 NBatch= 256 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 8100 NBatch= 270 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 2 NShTot= 8370 NBatch= 279 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 3 NShTot= 8220 NBatch= 274 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 8610 NBatch= 287 AvBLen= 30.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 949. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.259811 0.036419 0.223393 2 Atom 0.147300 0.096224 -0.243524 3 Atom 0.145536 -0.104489 -0.041047 4 Atom -0.137974 -0.011787 0.149761 5 Atom -0.516201 0.400972 0.115228 6 Atom -0.066489 -0.091269 0.157758 7 Atom -0.687625 0.575779 0.111846 8 Atom 0.409786 -0.081398 -0.328388 9 Atom 0.669268 -0.923322 0.254054 10 Atom 0.227897 -0.167524 -0.060372 11 Atom 0.163614 0.087200 -0.250814 12 Atom -0.162439 0.010013 0.152426 13 Atom -0.138524 0.002053 0.136471 14 Atom 0.315038 0.162275 -0.477313 15 Atom -0.578732 -0.539270 1.118002 16 Atom -0.518437 -0.562429 1.080866 17 Atom 0.170723 -0.284265 0.113542 18 Atom -0.108577 -0.021098 0.129675 19 Atom 0.065860 -0.223745 0.157885 20 Atom -0.222051 0.103142 0.118908 21 Atom -0.089901 0.059176 0.030725 22 Atom -0.205593 0.092074 0.113519 23 Atom 0.157121 0.109753 -0.266874 24 Atom 0.091933 0.135915 -0.227848 25 Atom -0.068840 0.114252 -0.045412 26 Atom -0.006793 -0.120848 0.127641 27 Atom -0.125363 0.136124 -0.010761 28 Atom 0.115671 0.130397 -0.246068 29 Atom 0.139253 0.115208 -0.254461 30 Atom 0.031426 -0.031843 0.000417 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.298767 -0.041021 -0.042894 2 Atom -0.024499 -0.034596 -0.165606 3 Atom -0.002205 -0.009911 0.233169 4 Atom 0.206492 0.065067 -0.055286 5 Atom -1.229849 -0.399018 -0.658121 6 Atom 0.167844 -0.185462 -0.629721 7 Atom 0.065393 0.115509 -0.058518 8 Atom -0.075482 0.097688 0.580364 9 Atom 0.801222 0.123110 1.025571 10 Atom 0.025967 -0.017742 0.326141 11 Atom -0.011188 -0.034667 -0.143629 12 Atom -0.218021 -0.035301 -0.010184 13 Atom 0.216365 0.079492 -0.043791 14 Atom -0.037984 -0.086452 -0.032228 15 Atom -0.012833 0.047963 0.060962 16 Atom 0.047411 0.224112 0.021391 17 Atom -0.003773 0.020065 -0.046157 18 Atom 0.155501 -0.044628 0.016292 19 Atom -0.206435 -0.059786 -0.002740 20 Atom -0.029208 0.089007 -0.009166 21 Atom -0.143211 0.188030 0.104337 22 Atom 0.146282 -0.143374 0.050427 23 Atom -0.011479 -0.050149 -0.113132 24 Atom -0.019593 -0.148654 -0.068048 25 Atom -0.087339 0.215259 0.090596 26 Atom 0.197762 -0.085553 0.107858 27 Atom 0.013586 0.219597 -0.013526 28 Atom -0.036457 -0.133217 -0.077192 29 Atom 0.009604 0.044099 -0.127961 30 Atom 0.146045 -0.135806 0.176796 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.7081 3.401 1.214 1.134 0.9881 -0.0569 -0.1432 7 N(14) Bbb 0.1230 -0.591 -0.211 -0.197 0.1486 0.1056 0.9832 Bcc 0.5851 -2.810 -1.003 -0.937 0.0408 0.9928 -0.1128 Baa -0.5849 2.809 1.002 0.937 0.9477 0.3170 -0.0380 15 N(14) Bbb -0.5366 2.577 0.920 0.860 -0.3181 0.9477 -0.0257 Bcc 1.1216 -5.387 -1.922 -1.797 0.0279 0.0365 0.9989 Baa -0.6006 2.885 1.029 0.962 -0.6464 0.7592 0.0765 16 N(14) Bbb -0.5115 2.457 0.877 0.819 0.7507 0.6507 -0.1144 Bcc 1.1121 -5.341 -1.906 -1.782 0.1366 0.0165 0.9905 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 27 13:30:05 2024, MaxMem= 2147483648 cpu: 1.2 elap: 0.1 FitSet: NAtFit= 30 NAtPot= 30 NAtFrz= 0 MDM= 34 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 15 1.80 7 7 1.50 8 8 1.40 9 8 1.40 10 6 1.50 11 1 1.20 12 1 1.20 13 1 1.20 14 6 1.50 15 7 1.50 16 7 1.50 17 6 1.50 18 6 1.50 19 6 1.50 20 6 1.50 21 1 1.20 22 1 1.20 23 1 1.20 24 1 1.20 25 1 1.20 26 1 1.20 27 1 1.20 28 1 1.20 29 1 1.20 30 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 3.065234 1.463374 0.974907 Atomic Center 2 is at 3.151754 1.865574 1.973835 Atomic Center 3 is at 3.043435 2.266791 0.252231 Atomic Center 4 is at 3.913711 0.821961 0.770613 Atomic Center 5 is at 1.859162 0.724294 0.933581 Atomic Center 6 is at 1.409195 0.026453 -0.437449 Atomic Center 7 is at -0.036446 -0.603484 -0.088096 Atomic Center 8 is at 1.575412 0.897321 -1.594763 Atomic Center 9 is at 2.369018 -1.231850 -0.546257 Atomic Center 10 is at 2.378433 -2.280387 0.395477 Atomic Center 11 is at 2.458589 -1.897065 1.404974 Atomic Center 12 is at 1.479190 -2.872942 0.306613 Atomic Center 13 is at 3.241365 -2.891024 0.172932 Atomic Center 14 is at -1.221443 -0.128336 0.000329 Atomic Center 15 is at -2.280039 -0.945920 0.273202 Atomic Center 16 is at -1.694112 1.138816 -0.135058 Atomic Center 17 is at -2.208680 -2.375752 0.096147 Atomic Center 18 is at -3.528908 -0.248875 0.065493 Atomic Center 19 is at -0.898157 2.349148 -0.068637 Atomic Center 20 is at -3.092507 1.198837 0.245777 Atomic Center 21 is at -2.998710 -2.837776 0.675749 Atomic Center 22 is at -1.256196 -2.732275 0.450970 Atomic Center 23 is at -2.325785 -2.662140 -0.946789 Atomic Center 24 is at -3.917151 -0.425163 -0.936430 Atomic Center 25 is at -4.276851 -0.559517 0.783842 Atomic Center 26 is at -1.523266 3.170356 -0.395035 Atomic Center 27 is at -0.053931 2.284284 -0.733577 Atomic Center 28 is at -0.557335 2.551013 0.942714 Atomic Center 29 is at -3.200439 1.521083 1.279597 Atomic Center 30 is at -3.634700 1.887995 -0.388287 ESP Fit Center 31 is at 2.745952 0.341214 2.720993 ESP Fit Center 32 is at 3.172884 0.301653 2.720993 ESP Fit Center 33 is at 3.585276 0.418989 2.720993 ESP Fit Center 34 is at 2.853908 -0.006436 2.459831 ESP Fit Center 35 is at 3.276561 -0.006436 2.459831 ESP Fit Center 36 is at 3.682094 0.112639 2.459831 ESP Fit Center 37 is at 4.037653 0.341143 2.459831 ESP Fit Center 38 is at 4.314432 0.660563 2.459831 ESP Fit Center 39 is at 4.811320 1.463374 2.141605 ESP Fit Center 40 is at 1.519152 2.274821 2.141605 ESP Fit Center 41 is at 3.275702 -0.269981 2.141605 ESP Fit Center 42 is at 3.684405 -0.169245 2.141605 ESP Fit Center 43 is at 4.960022 1.880448 1.778542 ESP Fit Center 44 is at 4.826064 2.278020 1.778542 ESP Fit Center 45 is at 1.976449 3.069212 1.778542 ESP Fit Center 46 is at 1.656696 2.797612 1.778542 ESP Fit Center 47 is at 1.402805 2.463624 1.778542 ESP Fit Center 48 is at 5.082722 1.877978 1.384597 ESP Fit Center 49 is at 4.957965 2.275609 1.384597 ESP Fit Center 50 is at 4.755719 2.639986 1.384597 ESP Fit Center 51 is at 4.484264 2.956193 1.384597 ESP Fit Center 52 is at 4.154715 3.211283 1.384597 ESP Fit Center 53 is at 3.780561 3.394814 1.384597 ESP Fit Center 54 is at 3.377122 3.499272 1.384597 ESP Fit Center 55 is at 2.960915 3.520379 1.384597 ESP Fit Center 56 is at 2.548978 3.457273 1.384597 ESP Fit Center 57 is at 2.158177 3.312536 1.384597 ESP Fit Center 58 is at 1.804511 3.092094 1.384597 ESP Fit Center 59 is at 1.502459 2.804973 1.384597 ESP Fit Center 60 is at 5.005381 2.267009 0.974907 ESP Fit Center 61 is at 4.811320 2.630071 0.974907 ESP Fit Center 62 is at 4.550159 2.948298 0.974907 ESP Fit Center 63 is at 4.231932 3.209460 0.974907 ESP Fit Center 64 is at 1.580310 2.948298 0.974907 ESP Fit Center 65 is at 1.319148 2.630071 0.974907 ESP Fit Center 66 is at 4.957965 2.275609 0.565217 ESP Fit Center 67 is at 4.755719 2.639986 0.565217 ESP Fit Center 68 is at 4.826064 2.278020 0.171272 ESP Fit Center 69 is at 4.231932 1.463374 -0.771179 ESP Fit Center 70 is at 3.761203 1.061556 -0.965240 ESP Fit Center 71 is at 3.151754 1.865574 3.653835 ESP Fit Center 72 is at 3.586570 1.865574 3.596591 ESP Fit Center 73 is at 3.369162 2.242136 3.596591 ESP Fit Center 74 is at 2.934346 2.242136 3.596591 ESP Fit Center 75 is at 2.716938 1.865574 3.596591 ESP Fit Center 76 is at 2.934346 1.489013 3.596591 ESP Fit Center 77 is at 3.369162 1.489013 3.596591 ESP Fit Center 78 is at 3.991754 1.865574 3.428758 ESP Fit Center 79 is at 3.879215 2.285574 3.428758 ESP Fit Center 80 is at 3.571754 2.593036 3.428758 ESP Fit Center 81 is at 3.151754 2.705574 3.428758 ESP Fit Center 82 is at 2.731754 2.593036 3.428758 ESP Fit Center 83 is at 2.424293 2.285574 3.428758 ESP Fit Center 84 is at 2.311754 1.865574 3.428758 ESP Fit Center 85 is at 2.424293 1.445574 3.428758 ESP Fit Center 86 is at 2.731754 1.138113 3.428758 ESP Fit Center 87 is at 3.151754 1.025574 3.428758 ESP Fit Center 88 is at 3.571754 1.138113 3.428758 ESP Fit Center 89 is at 3.879215 1.445574 3.428758 ESP Fit Center 90 is at 4.339693 1.865574 3.161775 ESP Fit Center 91 is at 4.259475 2.294707 3.161775 ESP Fit Center 92 is at 4.029652 2.665884 3.161775 ESP Fit Center 93 is at 3.681264 2.928974 3.161775 ESP Fit Center 94 is at 3.261363 3.048446 3.161775 ESP Fit Center 95 is at 2.826659 3.008165 3.161775 ESP Fit Center 96 is at 2.435861 2.813570 3.161775 ESP Fit Center 97 is at 2.141748 2.490944 3.161775 ESP Fit Center 98 is at 1.984042 2.083857 3.161775 ESP Fit Center 99 is at 1.984042 1.647291 3.161775 ESP Fit Center 100 is at 2.141748 1.240205 3.161775 ESP Fit Center 101 is at 2.435861 0.917578 3.161775 ESP Fit Center 102 is at 2.826659 0.722984 3.161775 ESP Fit Center 103 is at 3.261363 0.682702 3.161775 ESP Fit Center 104 is at 3.681264 0.802174 3.161775 ESP Fit Center 105 is at 4.029652 1.065265 3.161775 ESP Fit Center 106 is at 4.259475 1.436441 3.161775 ESP Fit Center 107 is at 4.606677 1.865574 2.813835 ESP Fit Center 108 is at 4.542039 2.294420 2.813835 ESP Fit Center 109 is at 4.353868 2.685161 2.813835 ESP Fit Center 110 is at 4.058884 3.003079 2.813835 ESP Fit Center 111 is at 3.683297 3.219924 2.813835 ESP Fit Center 112 is at 3.260481 3.316429 2.813835 ESP Fit Center 113 is at 2.828003 3.284019 2.813835 ESP Fit Center 114 is at 2.424293 3.125574 2.813835 ESP Fit Center 115 is at 2.085220 2.855173 2.813835 ESP Fit Center 116 is at 1.840914 2.496842 2.813835 ESP Fit Center 117 is at 1.713082 2.082419 2.813835 ESP Fit Center 118 is at 1.713082 1.648729 2.813835 ESP Fit Center 119 is at 2.424293 0.605574 2.813835 ESP Fit Center 120 is at 2.828003 0.447129 2.813835 ESP Fit Center 121 is at 3.260481 0.414720 2.813835 ESP Fit Center 122 is at 3.683297 0.511225 2.813835 ESP Fit Center 123 is at 4.058884 0.728070 2.813835 ESP Fit Center 124 is at 4.353868 1.045987 2.813835 ESP Fit Center 125 is at 4.542039 1.436728 2.813835 ESP Fit Center 126 is at 4.774509 1.865574 2.408651 ESP Fit Center 127 is at 4.719215 2.285574 2.408651 ESP Fit Center 128 is at 4.557101 2.676952 2.408651 ESP Fit Center 129 is at 4.299215 3.013036 2.408651 ESP Fit Center 130 is at 3.963132 3.270922 2.408651 ESP Fit Center 131 is at 3.571754 3.433036 2.408651 ESP Fit Center 132 is at 3.151754 3.488330 2.408651 ESP Fit Center 133 is at 2.731754 3.433036 2.408651 ESP Fit Center 134 is at 2.340376 3.270922 2.408651 ESP Fit Center 135 is at 2.004293 3.013036 2.408651 ESP Fit Center 136 is at 1.746407 2.676952 2.408651 ESP Fit Center 137 is at 1.584293 2.285574 2.408651 ESP Fit Center 138 is at 4.557101 1.054197 2.408651 ESP Fit Center 139 is at 4.719215 1.445574 2.408651 ESP Fit Center 140 is at 4.778974 2.283373 1.973835 ESP Fit Center 141 is at 4.623949 2.674920 1.973835 ESP Fit Center 142 is at 4.376421 3.015613 1.973835 ESP Fit Center 143 is at 4.051943 3.284045 1.973835 ESP Fit Center 144 is at 3.670903 3.463349 1.973835 ESP Fit Center 145 is at 3.257242 3.542259 1.973835 ESP Fit Center 146 is at 2.836953 3.515817 1.973835 ESP Fit Center 147 is at 2.436445 3.385684 1.973835 ESP Fit Center 148 is at 2.080882 3.160036 1.973835 ESP Fit Center 149 is at 1.792606 2.853053 1.973835 ESP Fit Center 150 is at 3.571754 3.433036 1.539019 ESP Fit Center 151 is at 3.151754 3.488330 1.539019 ESP Fit Center 152 is at 3.950565 3.404295 1.092231 ESP Fit Center 153 is at 3.574978 3.621140 1.092231 ESP Fit Center 154 is at 3.152162 3.717645 1.092231 ESP Fit Center 155 is at 2.719684 3.685235 1.092231 ESP Fit Center 156 is at 2.315974 3.526791 1.092231 ESP Fit Center 157 is at 1.976901 3.256389 1.092231 ESP Fit Center 158 is at 4.448783 3.078168 0.687047 ESP Fit Center 159 is at 4.190897 3.414252 0.687047 ESP Fit Center 160 is at 3.854813 3.672138 0.687047 ESP Fit Center 161 is at 3.463435 3.834252 0.687047 ESP Fit Center 162 is at 3.043435 3.889546 0.687047 ESP Fit Center 163 is at 2.623435 3.834252 0.687047 ESP Fit Center 164 is at 2.232058 3.672138 0.687047 ESP Fit Center 165 is at 1.895974 3.414252 0.687047 ESP Fit Center 166 is at 1.638088 3.078168 0.687047 ESP Fit Center 167 is at 4.670655 2.684590 0.252231 ESP Fit Center 168 is at 4.515630 3.076137 0.252231 ESP Fit Center 169 is at 4.268103 3.416830 0.252231 ESP Fit Center 170 is at 3.943624 3.685262 0.252231 ESP Fit Center 171 is at 3.562584 3.864566 0.252231 ESP Fit Center 172 is at 3.148923 3.943476 0.252231 ESP Fit Center 173 is at 2.728635 3.917033 0.252231 ESP Fit Center 174 is at 2.328126 3.786900 0.252231 ESP Fit Center 175 is at 1.972563 3.561253 0.252231 ESP Fit Center 176 is at 1.684287 3.254270 0.252231 ESP Fit Center 177 is at 1.481411 2.885240 0.252231 ESP Fit Center 178 is at 4.666191 2.266791 -0.182585 ESP Fit Center 179 is at 4.610897 2.686791 -0.182585 ESP Fit Center 180 is at 4.448783 3.078168 -0.182585 ESP Fit Center 181 is at 4.190897 3.414252 -0.182585 ESP Fit Center 182 is at 3.854813 3.672138 -0.182585 ESP Fit Center 183 is at 3.463435 3.834252 -0.182585 ESP Fit Center 184 is at 3.043435 3.889546 -0.182585 ESP Fit Center 185 is at 2.623435 3.834252 -0.182585 ESP Fit Center 186 is at 2.232058 3.672138 -0.182585 ESP Fit Center 187 is at 1.895974 3.414252 -0.182585 ESP Fit Center 188 is at 1.638088 3.078168 -0.182585 ESP Fit Center 189 is at 4.498358 2.266791 -0.587769 ESP Fit Center 190 is at 4.433720 2.695637 -0.587769 ESP Fit Center 191 is at 4.245549 3.086378 -0.587769 ESP Fit Center 192 is at 3.950565 3.404295 -0.587769 ESP Fit Center 193 is at 3.574978 3.621140 -0.587769 ESP Fit Center 194 is at 3.152162 3.717645 -0.587769 ESP Fit Center 195 is at 2.719684 3.685235 -0.587769 ESP Fit Center 196 is at 2.315974 3.526791 -0.587769 ESP Fit Center 197 is at 1.976901 3.256389 -0.587769 ESP Fit Center 198 is at 1.732595 2.898058 -0.587769 ESP Fit Center 199 is at 4.433720 1.837945 -0.587769 ESP Fit Center 200 is at 4.231375 2.266791 -0.935708 ESP Fit Center 201 is at 4.151156 2.695924 -0.935708 ESP Fit Center 202 is at 3.921333 3.067100 -0.935708 ESP Fit Center 203 is at 3.572945 3.330190 -0.935708 ESP Fit Center 204 is at 3.153044 3.449663 -0.935708 ESP Fit Center 205 is at 2.718340 3.409381 -0.935708 ESP Fit Center 206 is at 2.327542 3.214787 -0.935708 ESP Fit Center 207 is at 2.033429 2.892160 -0.935708 ESP Fit Center 208 is at 4.151156 1.837657 -0.935708 ESP Fit Center 209 is at 3.883435 2.266791 -1.202691 ESP Fit Center 210 is at 3.770897 2.686791 -1.202691 ESP Fit Center 211 is at 3.463435 2.994252 -1.202691 ESP Fit Center 212 is at 3.043435 3.106791 -1.202691 ESP Fit Center 213 is at 2.623435 2.994252 -1.202691 ESP Fit Center 214 is at 2.315974 2.686791 -1.202691 ESP Fit Center 215 is at 3.463435 1.539329 -1.202691 ESP Fit Center 216 is at 3.770897 1.846791 -1.202691 ESP Fit Center 217 is at 3.478251 2.266791 -1.370524 ESP Fit Center 218 is at 3.260843 2.643352 -1.370524 ESP Fit Center 219 is at 2.826027 2.643352 -1.370524 ESP Fit Center 220 is at 3.260843 1.890229 -1.370524 ESP Fit Center 221 is at 3.043435 2.266791 -1.427769 ESP Fit Center 222 is at 4.753711 0.821961 2.225536 ESP Fit Center 223 is at 3.913711 -0.018039 2.225536 ESP Fit Center 224 is at 4.333711 0.094500 2.225536 ESP Fit Center 225 is at 4.641172 0.401961 2.225536 ESP Fit Center 226 is at 5.101650 0.821961 1.958553 ESP Fit Center 227 is at 5.021431 1.251095 1.958553 ESP Fit Center 228 is at 3.588616 -0.320629 1.958553 ESP Fit Center 229 is at 4.023320 -0.360910 1.958553 ESP Fit Center 230 is at 4.443221 -0.241438 1.958553 ESP Fit Center 231 is at 4.791609 0.021652 1.958553 ESP Fit Center 232 is at 5.021431 0.392828 1.958553 ESP Fit Center 233 is at 5.368634 0.821961 1.610613 ESP Fit Center 234 is at 5.303995 1.250807 1.610613 ESP Fit Center 235 is at 5.115824 1.641549 1.610613 ESP Fit Center 236 is at 3.589960 -0.596483 1.610613 ESP Fit Center 237 is at 4.022437 -0.628893 1.610613 ESP Fit Center 238 is at 4.445254 -0.532388 1.610613 ESP Fit Center 239 is at 4.820840 -0.315543 1.610613 ESP Fit Center 240 is at 5.115824 0.002374 1.610613 ESP Fit Center 241 is at 5.303995 0.393115 1.610613 ESP Fit Center 242 is at 5.536466 0.821961 1.205429 ESP Fit Center 243 is at 5.481172 1.241961 1.205429 ESP Fit Center 244 is at 5.319058 1.633339 1.205429 ESP Fit Center 245 is at 3.913711 -0.800794 1.205429 ESP Fit Center 246 is at 4.333711 -0.745500 1.205429 ESP Fit Center 247 is at 4.725089 -0.583386 1.205429 ESP Fit Center 248 is at 5.061172 -0.325500 1.205429 ESP Fit Center 249 is at 5.319058 0.010584 1.205429 ESP Fit Center 250 is at 5.481172 0.401961 1.205429 ESP Fit Center 251 is at 5.593711 0.821961 0.770613 ESP Fit Center 252 is at 5.540931 1.239760 0.770613 ESP Fit Center 253 is at 5.385906 1.631308 0.770613 ESP Fit Center 254 is at 5.138378 1.972001 0.770613 ESP Fit Center 255 is at 4.019199 -0.854723 0.770613 ESP Fit Center 256 is at 4.432859 -0.775814 0.770613 ESP Fit Center 257 is at 4.813900 -0.596509 0.770613 ESP Fit Center 258 is at 5.138378 -0.328078 0.770613 ESP Fit Center 259 is at 5.385906 0.012615 0.770613 ESP Fit Center 260 is at 5.540931 0.404162 0.770613 ESP Fit Center 261 is at 5.536466 0.821961 0.335797 ESP Fit Center 262 is at 5.481172 1.241961 0.335797 ESP Fit Center 263 is at 5.319058 1.633339 0.335797 ESP Fit Center 264 is at 5.061172 1.969423 0.335797 ESP Fit Center 265 is at 4.333711 -0.745500 0.335797 ESP Fit Center 266 is at 4.725089 -0.583386 0.335797 ESP Fit Center 267 is at 5.061172 -0.325500 0.335797 ESP Fit Center 268 is at 5.319058 0.010584 0.335797 ESP Fit Center 269 is at 5.481172 0.401961 0.335797 ESP Fit Center 270 is at 5.368634 0.821961 -0.069387 ESP Fit Center 271 is at 5.303995 1.250807 -0.069387 ESP Fit Center 272 is at 5.115824 1.641549 -0.069387 ESP Fit Center 273 is at 4.820840 1.959466 -0.069387 ESP Fit Center 274 is at 4.445254 -0.532388 -0.069387 ESP Fit Center 275 is at 4.820840 -0.315543 -0.069387 ESP Fit Center 276 is at 5.115824 0.002374 -0.069387 ESP Fit Center 277 is at 5.303995 0.393115 -0.069387 ESP Fit Center 278 is at 5.101650 0.821961 -0.417326 ESP Fit Center 279 is at 5.021431 1.251095 -0.417326 ESP Fit Center 280 is at 4.791609 1.622271 -0.417326 ESP Fit Center 281 is at 4.443221 -0.241438 -0.417326 ESP Fit Center 282 is at 4.791609 0.021652 -0.417326 ESP Fit Center 283 is at 5.021431 0.392828 -0.417326 ESP Fit Center 284 is at 4.753711 0.821961 -0.684310 ESP Fit Center 285 is at 4.641172 1.241961 -0.684310 ESP Fit Center 286 is at 4.333711 0.094500 -0.684310 ESP Fit Center 287 is at 4.641172 0.401961 -0.684310 ESP Fit Center 288 is at 4.348527 0.821961 -0.852142 ESP Fit Center 289 is at 4.131119 1.198523 -0.852142 ESP Fit Center 290 is at 4.131119 0.445400 -0.852142 ESP Fit Center 291 is at 3.913711 0.821961 -0.909387 ESP Fit Center 292 is at 1.859162 0.724294 2.893581 ESP Fit Center 293 is at 2.266669 0.724294 2.850750 ESP Fit Center 294 is at 1.655409 1.077206 2.850750 ESP Fit Center 295 is at 1.451655 0.724294 2.850750 ESP Fit Center 296 is at 1.655409 0.371383 2.850750 ESP Fit Center 297 is at 2.062916 0.371383 2.850750 ESP Fit Center 298 is at 1.460560 1.414693 2.724130 ESP Fit Center 299 is at 1.168764 1.122896 2.724130 ESP Fit Center 300 is at 1.061959 0.724294 2.724130 ESP Fit Center 301 is at 1.168764 0.325692 2.724130 ESP Fit Center 302 is at 1.460560 0.033896 2.724130 ESP Fit Center 303 is at 1.859162 -0.072909 2.724130 ESP Fit Center 304 is at 2.257764 0.033896 2.724130 ESP Fit Center 305 is at 2.549561 0.325692 2.724130 ESP Fit Center 306 is at 1.543886 1.832374 2.519254 ESP Fit Center 307 is at 1.164892 1.643657 2.519254 ESP Fit Center 308 is at 0.879662 1.330775 2.519254 ESP Fit Center 309 is at 0.726719 0.935985 2.519254 ESP Fit Center 310 is at 0.726719 0.512604 2.519254 ESP Fit Center 311 is at 0.879662 0.117813 2.519254 ESP Fit Center 312 is at 1.164892 -0.195069 2.519254 ESP Fit Center 313 is at 1.543886 -0.383786 2.519254 ESP Fit Center 314 is at 1.965461 -0.422850 2.519254 ESP Fit Center 315 is at 2.372679 -0.306987 2.519254 ESP Fit Center 316 is at 2.710544 -0.051843 2.519254 ESP Fit Center 317 is at 1.254084 2.049231 2.245077 ESP Fit Center 318 is at 0.905316 1.825092 2.245077 ESP Fit Center 319 is at 0.633823 1.511772 2.245077 ESP Fit Center 320 is at 0.461600 1.134656 2.245077 ESP Fit Center 321 is at 0.402599 0.724294 2.245077 ESP Fit Center 322 is at 0.461600 0.313933 2.245077 ESP Fit Center 323 is at 0.633823 -0.063184 2.245077 ESP Fit Center 324 is at 0.905316 -0.376503 2.245077 ESP Fit Center 325 is at 1.254084 -0.600643 2.245077 ESP Fit Center 326 is at 2.813009 -0.376503 2.245077 ESP Fit Center 327 is at 1.136440 2.260157 1.913581 ESP Fit Center 328 is at 0.777193 2.032171 1.913581 ESP Fit Center 329 is at 0.280951 1.349153 1.913581 ESP Fit Center 330 is at 0.175137 0.937036 1.913581 ESP Fit Center 331 is at 0.175137 0.511552 1.913581 ESP Fit Center 332 is at 0.280951 0.099436 1.913581 ESP Fit Center 333 is at 1.050372 2.403764 1.539254 ESP Fit Center 334 is at -0.004908 0.724294 1.539254 ESP Fit Center 335 is at 1.137666 2.535114 1.138457 ESP Fit Center 336 is at 1.137666 2.535114 0.728705 ESP Fit Center 337 is at 3.852084 0.026453 -1.056072 ESP Fit Center 338 is at 3.814971 0.450657 -1.056072 ESP Fit Center 339 is at 3.704760 0.861970 -1.056072 ESP Fit Center 340 is at 3.716944 0.026453 -1.449721 ESP Fit Center 341 is at 3.677650 0.450501 -1.449721 ESP Fit Center 342 is at 3.561107 0.860108 -1.449721 ESP Fit Center 343 is at 0.777650 -2.193199 -1.449721 ESP Fit Center 344 is at 3.518855 0.026453 -1.815758 ESP Fit Center 345 is at 3.475670 0.451125 -1.815758 ESP Fit Center 346 is at -0.435378 1.050275 -1.815758 ESP Fit Center 347 is at 0.480113 -1.867609 -1.815758 ESP Fit Center 348 is at 0.880404 -2.015860 -1.815758 ESP Fit Center 349 is at 3.263219 0.026453 -2.144198 ESP Fit Center 350 is at -0.333018 0.660567 -2.144198 ESP Fit Center 351 is at -0.432293 0.241692 -2.144198 ESP Fit Center 352 is at -0.432293 -0.188786 -2.144198 ESP Fit Center 353 is at 0.136887 -1.322115 -2.144198 ESP Fit Center 354 is at 0.482183 -1.579179 -2.144198 ESP Fit Center 355 is at 0.877455 -1.749682 -2.144198 ESP Fit Center 356 is at 1.301393 -1.824434 -2.144198 ESP Fit Center 357 is at 3.213244 -0.401114 -2.144198 ESP Fit Center 358 is at -0.124204 0.237214 -2.426083 ESP Fit Center 359 is at -0.124204 -0.184308 -2.426083 ESP Fit Center 360 is at -0.010479 -0.590198 -2.426083 ESP Fit Center 361 is at 0.208537 -0.950355 -2.426083 ESP Fit Center 362 is at 0.516600 -1.238066 -2.426083 ESP Fit Center 363 is at 0.890863 -1.431993 -2.426083 ESP Fit Center 364 is at 1.303568 -1.517754 -2.426083 ESP Fit Center 365 is at 1.724108 -1.488989 -2.426083 ESP Fit Center 366 is at 2.731679 -0.777767 -2.426083 ESP Fit Center 367 is at 2.899614 -0.391142 -2.426083 ESP Fit Center 368 is at 0.282140 -0.383761 -2.653722 ESP Fit Center 369 is at 0.490411 -0.744498 -2.653722 ESP Fit Center 370 is at 0.809501 -1.012247 -2.653722 ESP Fit Center 371 is at 1.200924 -1.154713 -2.653722 ESP Fit Center 372 is at 1.617467 -1.154713 -2.653722 ESP Fit Center 373 is at 2.008889 -1.012247 -2.653722 ESP Fit Center 374 is at 2.327979 -0.744498 -2.653722 ESP Fit Center 375 is at 0.700576 -0.382668 -2.820908 ESP Fit Center 376 is at 1.000074 -0.682166 -2.820908 ESP Fit Center 377 is at 1.409195 -0.791789 -2.820908 ESP Fit Center 378 is at 1.818317 -0.682166 -2.820908 ESP Fit Center 379 is at -0.036446 -0.603484 2.011904 ESP Fit Center 380 is at 0.373244 -0.603484 1.971553 ESP Fit Center 381 is at 0.168399 -0.248683 1.971553 ESP Fit Center 382 is at -0.241290 -0.248683 1.971553 ESP Fit Center 383 is at -0.446135 -0.603484 1.971553 ESP Fit Center 384 is at -0.241290 -0.958286 1.971553 ESP Fit Center 385 is at 0.168399 -0.958286 1.971553 ESP Fit Center 386 is at -0.036446 0.200151 1.852051 ESP Fit Center 387 is at -0.732414 -1.005302 1.852051 ESP Fit Center 388 is at -0.438263 -1.299453 1.852051 ESP Fit Center 389 is at -0.036446 -1.407120 1.852051 ESP Fit Center 390 is at 0.365372 -1.299453 1.852051 ESP Fit Center 391 is at 0.659523 -1.005302 1.852051 ESP Fit Center 392 is at -0.739538 -1.534529 1.657990 ESP Fit Center 393 is at -0.355727 -1.725644 1.657990 ESP Fit Center 394 is at 0.071204 -1.765205 1.657990 ESP Fit Center 395 is at 0.483596 -1.647869 1.657990 ESP Fit Center 396 is at 0.825754 -1.389483 1.657990 ESP Fit Center 397 is at 0.174881 -2.073294 1.396828 ESP Fit Center 398 is at 0.068592 -2.540786 -0.891731 ESP Fit Center 399 is at -0.246913 -2.336840 -1.254794 ESP Fit Center 400 is at 0.174022 -2.336840 -1.254794 ESP Fit Center 401 is at 0.582725 -2.236103 -1.254794 ESP Fit Center 402 is at -1.008864 -1.725715 -1.573020 ESP Fit Center 403 is at -0.653305 -1.954219 -1.573020 ESP Fit Center 404 is at -0.247772 -2.073294 -1.573020 ESP Fit Center 405 is at 0.174881 -2.073294 -1.573020 ESP Fit Center 406 is at -1.028392 -1.217671 -1.834182 ESP Fit Center 407 is at -0.739538 -1.534529 -1.834182 ESP Fit Center 408 is at -0.355727 -1.725644 -1.834182 ESP Fit Center 409 is at 0.071204 -1.765205 -1.834182 ESP Fit Center 410 is at -0.840081 -0.603484 -2.028243 ESP Fit Center 411 is at -0.732414 -1.005302 -2.028243 ESP Fit Center 412 is at -0.438263 -1.299453 -2.028243 ESP Fit Center 413 is at -0.036446 -1.407120 -2.028243 ESP Fit Center 414 is at -0.446135 -0.603484 -2.147745 ESP Fit Center 415 is at -0.241290 -0.958286 -2.147745 ESP Fit Center 416 is at 1.990206 2.714655 -0.989090 ESP Fit Center 417 is at 1.575412 2.761392 -0.989090 ESP Fit Center 418 is at 3.479102 1.316355 -1.389887 ESP Fit Center 419 is at 3.344515 1.715795 -1.389887 ESP Fit Center 420 is at 2.488463 2.619518 -1.389887 ESP Fit Center 421 is at 2.096895 2.775533 -1.389887 ESP Fit Center 422 is at 1.680943 2.843725 -1.389887 ESP Fit Center 423 is at 3.524674 0.897321 -1.799639 ESP Fit Center 424 is at 3.479102 1.316355 -1.799639 ESP Fit Center 425 is at 3.344515 1.715795 -1.799639 ESP Fit Center 426 is at 3.127206 2.076964 -1.799639 ESP Fit Center 427 is at 2.837338 2.382975 -1.799639 ESP Fit Center 428 is at 2.488463 2.619518 -1.799639 ESP Fit Center 429 is at 2.096895 2.775533 -1.799639 ESP Fit Center 430 is at 1.680943 2.843725 -1.799639 ESP Fit Center 431 is at 1.260056 2.820905 -1.799639 ESP Fit Center 432 is at 3.439482 0.897321 -2.200436 ESP Fit Center 433 is at 3.392746 1.312116 -2.200436 ESP Fit Center 434 is at 3.254881 1.706111 -2.200436 ESP Fit Center 435 is at 3.032801 2.059550 -2.200436 ESP Fit Center 436 is at 2.737641 2.354710 -2.200436 ESP Fit Center 437 is at 2.384202 2.576791 -2.200436 ESP Fit Center 438 is at 1.990206 2.714655 -2.200436 ESP Fit Center 439 is at 1.575412 2.761392 -2.200436 ESP Fit Center 440 is at 1.160617 2.714655 -2.200436 ESP Fit Center 441 is at 0.766622 2.576791 -2.200436 ESP Fit Center 442 is at -0.241923 1.312116 -2.200436 ESP Fit Center 443 is at -0.288659 0.897321 -2.200436 ESP Fit Center 444 is at 3.254881 0.088531 -2.200436 ESP Fit Center 445 is at 3.392746 0.482526 -2.200436 ESP Fit Center 446 is at 3.272821 0.897321 -2.574763 ESP Fit Center 447 is at 3.219494 1.319449 -2.574763 ESP Fit Center 448 is at 3.062863 1.715054 -2.574763 ESP Fit Center 449 is at 2.812770 2.059278 -2.574763 ESP Fit Center 450 is at 2.484929 2.330491 -2.574763 ESP Fit Center 451 is at 2.099940 2.511653 -2.574763 ESP Fit Center 452 is at 1.681993 2.591381 -2.574763 ESP Fit Center 453 is at 1.257349 2.564665 -2.574763 ESP Fit Center 454 is at 0.852690 2.433183 -2.574763 ESP Fit Center 455 is at 0.493442 2.205198 -2.574763 ESP Fit Center 456 is at 0.202178 1.895033 -2.574763 ESP Fit Center 457 is at -0.002800 1.522179 -2.574763 ESP Fit Center 458 is at -0.108614 1.110063 -2.574763 ESP Fit Center 459 is at -0.108614 0.684579 -2.574763 ESP Fit Center 460 is at -0.002800 0.272463 -2.574763 ESP Fit Center 461 is at 2.812770 -0.264636 -2.574763 ESP Fit Center 462 is at 3.062863 0.079587 -2.574763 ESP Fit Center 463 is at 3.219494 0.475192 -2.574763 ESP Fit Center 464 is at 3.031975 0.897321 -2.906259 ESP Fit Center 465 is at 2.972974 1.307682 -2.906259 ESP Fit Center 466 is at 2.800751 1.684799 -2.906259 ESP Fit Center 467 is at 2.529258 1.998118 -2.906259 ESP Fit Center 468 is at 2.180490 2.222258 -2.906259 ESP Fit Center 469 is at 1.782702 2.339059 -2.906259 ESP Fit Center 470 is at 1.368121 2.339059 -2.906259 ESP Fit Center 471 is at 0.970333 2.222258 -2.906259 ESP Fit Center 472 is at 0.621565 1.998118 -2.906259 ESP Fit Center 473 is at 0.350072 1.684799 -2.906259 ESP Fit Center 474 is at 0.177849 1.307682 -2.906259 ESP Fit Center 475 is at 0.118848 0.897321 -2.906259 ESP Fit Center 476 is at 0.177849 0.486959 -2.906259 ESP Fit Center 477 is at 0.350072 0.109843 -2.906259 ESP Fit Center 478 is at 0.621565 -0.203477 -2.906259 ESP Fit Center 479 is at 0.970333 -0.427616 -2.906259 ESP Fit Center 480 is at 1.368121 -0.544417 -2.906259 ESP Fit Center 481 is at 1.782702 -0.544417 -2.906259 ESP Fit Center 482 is at 2.180490 -0.427616 -2.906259 ESP Fit Center 483 is at 2.529258 -0.203477 -2.906259 ESP Fit Center 484 is at 2.800751 0.109843 -2.906259 ESP Fit Center 485 is at 2.972974 0.486959 -2.906259 ESP Fit Center 486 is at 2.727471 0.897321 -3.180436 ESP Fit Center 487 is at 2.649675 1.313493 -3.180436 ESP Fit Center 488 is at 2.426793 1.673458 -3.180436 ESP Fit Center 489 is at 2.088928 1.928602 -3.180436 ESP Fit Center 490 is at 1.681710 2.044465 -3.180436 ESP Fit Center 491 is at 1.260136 2.005401 -3.180436 ESP Fit Center 492 is at 0.881141 1.816684 -3.180436 ESP Fit Center 493 is at 0.595911 1.503802 -3.180436 ESP Fit Center 494 is at 0.442968 1.109011 -3.180436 ESP Fit Center 495 is at 0.442968 0.685630 -3.180436 ESP Fit Center 496 is at 0.595911 0.290840 -3.180436 ESP Fit Center 497 is at 0.881141 -0.022042 -3.180436 ESP Fit Center 498 is at 1.260136 -0.210759 -3.180436 ESP Fit Center 499 is at 1.681710 -0.249824 -3.180436 ESP Fit Center 500 is at 2.088928 -0.133960 -3.180436 ESP Fit Center 501 is at 2.426793 0.121184 -3.180436 ESP Fit Center 502 is at 2.649675 0.481149 -3.180436 ESP Fit Center 503 is at 2.372615 0.897321 -3.385312 ESP Fit Center 504 is at 2.265810 1.295923 -3.385312 ESP Fit Center 505 is at 1.974013 1.587720 -3.385312 ESP Fit Center 506 is at 1.575412 1.694525 -3.385312 ESP Fit Center 507 is at 1.176810 1.587720 -3.385312 ESP Fit Center 508 is at 0.885013 1.295923 -3.385312 ESP Fit Center 509 is at 0.778208 0.897321 -3.385312 ESP Fit Center 510 is at 0.885013 0.498719 -3.385312 ESP Fit Center 511 is at 1.176810 0.206922 -3.385312 ESP Fit Center 512 is at 1.575412 0.100117 -3.385312 ESP Fit Center 513 is at 1.974013 0.206922 -3.385312 ESP Fit Center 514 is at 2.265810 0.498719 -3.385312 ESP Fit Center 515 is at 1.982918 0.897321 -3.511932 ESP Fit Center 516 is at 1.779165 1.250232 -3.511932 ESP Fit Center 517 is at 1.371658 1.250232 -3.511932 ESP Fit Center 518 is at 1.167905 0.897321 -3.511932 ESP Fit Center 519 is at 1.371658 0.544409 -3.511932 ESP Fit Center 520 is at 1.779165 0.544409 -3.511932 ESP Fit Center 521 is at 1.575412 0.897321 -3.554763 ESP Fit Center 522 is at 4.233089 -1.231850 0.059416 ESP Fit Center 523 is at 4.186353 -0.817056 0.059416 ESP Fit Center 524 is at 4.318281 -1.231850 -0.341382 ESP Fit Center 525 is at 4.272709 -0.812816 -0.341382 ESP Fit Center 526 is at 4.272709 -1.650884 -0.341382 ESP Fit Center 527 is at 4.318281 -1.231850 -0.751133 ESP Fit Center 528 is at 4.272709 -0.812816 -0.751133 ESP Fit Center 529 is at 4.138121 -0.413376 -0.751133 ESP Fit Center 530 is at 3.920813 -0.052207 -0.751133 ESP Fit Center 531 is at 4.272709 -1.650884 -0.751133 ESP Fit Center 532 is at 4.233089 -1.231850 -1.151931 ESP Fit Center 533 is at 4.186353 -0.817056 -1.151931 ESP Fit Center 534 is at 4.048488 -0.423060 -1.151931 ESP Fit Center 535 is at 3.826408 -0.069621 -1.151931 ESP Fit Center 536 is at 4.048488 -2.040640 -1.151931 ESP Fit Center 537 is at 4.186353 -1.646645 -1.151931 ESP Fit Center 538 is at 4.066428 -1.231850 -1.526257 ESP Fit Center 539 is at 4.013101 -0.809722 -1.526257 ESP Fit Center 540 is at 3.856470 -0.414117 -1.526257 ESP Fit Center 541 is at 0.995785 -2.229563 -1.526257 ESP Fit Center 542 is at 1.287049 -2.539727 -1.526257 ESP Fit Center 543 is at 1.646296 -2.767713 -1.526257 ESP Fit Center 544 is at 3.278536 -2.665021 -1.526257 ESP Fit Center 545 is at 3.606377 -2.393807 -1.526257 ESP Fit Center 546 is at 3.856470 -2.049584 -1.526257 ESP Fit Center 547 is at 4.013101 -1.653979 -1.526257 ESP Fit Center 548 is at 3.825582 -1.231850 -1.857753 ESP Fit Center 549 is at 3.766581 -0.821489 -1.857753 ESP Fit Center 550 is at 3.594358 -0.444372 -1.857753 ESP Fit Center 551 is at 1.415172 -2.332648 -1.857753 ESP Fit Center 552 is at 1.763940 -2.556787 -1.857753 ESP Fit Center 553 is at 2.161728 -2.673588 -1.857753 ESP Fit Center 554 is at 2.576309 -2.673588 -1.857753 ESP Fit Center 555 is at 2.974097 -2.556787 -1.857753 ESP Fit Center 556 is at 3.322865 -2.332648 -1.857753 ESP Fit Center 557 is at 3.594358 -2.019328 -1.857753 ESP Fit Center 558 is at 3.766581 -1.642212 -1.857753 ESP Fit Center 559 is at 3.521077 -1.231850 -2.131931 ESP Fit Center 560 is at 3.443281 -0.815679 -2.131931 ESP Fit Center 561 is at 3.220400 -0.455713 -2.131931 ESP Fit Center 562 is at 1.674748 -2.151213 -2.131931 ESP Fit Center 563 is at 2.053742 -2.339930 -2.131931 ESP Fit Center 564 is at 2.475317 -2.378995 -2.131931 ESP Fit Center 565 is at 2.882535 -2.263131 -2.131931 ESP Fit Center 566 is at 3.220400 -2.007987 -2.131931 ESP Fit Center 567 is at 3.443281 -1.648022 -2.131931 ESP Fit Center 568 is at 3.166222 -1.231850 -2.336807 ESP Fit Center 569 is at 3.059417 -0.833248 -2.336807 ESP Fit Center 570 is at 1.678620 -1.630452 -2.336807 ESP Fit Center 571 is at 1.970416 -1.922249 -2.336807 ESP Fit Center 572 is at 2.369018 -2.029054 -2.336807 ESP Fit Center 573 is at 2.767620 -1.922249 -2.336807 ESP Fit Center 574 is at 3.059417 -1.630452 -2.336807 ESP Fit Center 575 is at 2.776525 -1.231850 -2.463427 ESP Fit Center 576 is at 2.165265 -1.584762 -2.463427 ESP Fit Center 577 is at 2.572772 -1.584762 -2.463427 ESP Fit Center 578 is at 2.369018 -1.231850 -2.506257 ESP Fit Center 579 is at 1.675340 -3.211432 2.141563 ESP Fit Center 580 is at 2.059151 -3.402547 2.141563 ESP Fit Center 581 is at 2.486082 -3.442108 2.141563 ESP Fit Center 582 is at 0.893508 -2.280387 1.880401 ESP Fit Center 583 is at 1.761573 -3.631122 1.880401 ESP Fit Center 584 is at 2.167106 -3.750197 1.880401 ESP Fit Center 585 is at 2.589759 -3.750197 1.880401 ESP Fit Center 586 is at 2.995292 -3.631122 1.880401 ESP Fit Center 587 is at 3.350851 -3.402618 1.880401 ESP Fit Center 588 is at 3.627630 -3.083198 1.880401 ESP Fit Center 589 is at 4.124519 -2.280387 1.562174 ESP Fit Center 590 is at 0.683085 -1.862522 1.562174 ESP Fit Center 591 is at 2.167965 -4.013743 1.562174 ESP Fit Center 592 is at 2.588900 -4.013743 1.562174 ESP Fit Center 593 is at 2.997603 -3.913006 1.562174 ESP Fit Center 594 is at 4.273220 -1.863313 1.199112 ESP Fit Center 595 is at 4.139262 -1.465741 1.199112 ESP Fit Center 596 is at 2.064552 -4.194976 1.199112 ESP Fit Center 597 is at 2.483470 -4.217689 1.199112 ESP Fit Center 598 is at 4.271163 -1.468153 0.805166 ESP Fit Center 599 is at 4.068917 -1.103775 0.805166 ESP Fit Center 600 is at 2.274113 -4.337393 0.805166 ESP Fit Center 601 is at 4.318580 -1.476752 0.395477 ESP Fit Center 602 is at 4.124519 -1.113690 0.395477 ESP Fit Center 603 is at 2.378433 -4.380387 0.395477 ESP Fit Center 604 is at 4.271163 -1.468153 -0.014213 ESP Fit Center 605 is at 2.274113 -4.337393 -0.014213 ESP Fit Center 606 is at 2.167965 -4.013743 -0.771221 ESP Fit Center 607 is at 2.167106 -3.750197 -1.089448 ESP Fit Center 608 is at 1.675340 -3.211432 -1.350610 ESP Fit Center 609 is at 2.059151 -3.402547 -1.350610 ESP Fit Center 610 is at 2.486082 -3.442108 -1.350610 ESP Fit Center 611 is at 1.976615 -2.976356 -1.544670 ESP Fit Center 612 is at 2.378433 -3.084023 -1.544670 ESP Fit Center 613 is at 2.780250 -2.976356 -1.544670 ESP Fit Center 614 is at 2.458589 -1.897065 3.084974 ESP Fit Center 615 is at 2.893405 -1.897065 3.027729 ESP Fit Center 616 is at 2.675997 -1.520503 3.027729 ESP Fit Center 617 is at 2.241181 -1.520503 3.027729 ESP Fit Center 618 is at 2.023773 -1.897065 3.027729 ESP Fit Center 619 is at 2.241181 -2.273626 3.027729 ESP Fit Center 620 is at 2.675997 -2.273626 3.027729 ESP Fit Center 621 is at 3.298589 -1.897065 2.859897 ESP Fit Center 622 is at 3.186050 -1.477065 2.859897 ESP Fit Center 623 is at 2.878589 -1.169603 2.859897 ESP Fit Center 624 is at 2.458589 -1.057065 2.859897 ESP Fit Center 625 is at 2.038589 -1.169603 2.859897 ESP Fit Center 626 is at 1.731127 -1.477065 2.859897 ESP Fit Center 627 is at 1.618589 -1.897065 2.859897 ESP Fit Center 628 is at 1.731127 -2.317065 2.859897 ESP Fit Center 629 is at 2.038589 -2.624526 2.859897 ESP Fit Center 630 is at 2.458589 -2.737065 2.859897 ESP Fit Center 631 is at 2.878589 -2.624526 2.859897 ESP Fit Center 632 is at 3.186050 -2.317065 2.859897 ESP Fit Center 633 is at 3.646528 -1.897065 2.592913 ESP Fit Center 634 is at 3.566309 -1.467931 2.592913 ESP Fit Center 635 is at 3.336486 -1.096755 2.592913 ESP Fit Center 636 is at 2.988099 -0.833665 2.592913 ESP Fit Center 637 is at 2.568198 -0.714193 2.592913 ESP Fit Center 638 is at 2.133494 -0.754474 2.592913 ESP Fit Center 639 is at 1.742695 -0.949069 2.592913 ESP Fit Center 640 is at 1.448582 -1.271695 2.592913 ESP Fit Center 641 is at 1.290876 -1.678781 2.592913 ESP Fit Center 642 is at 1.290876 -2.115348 2.592913 ESP Fit Center 643 is at 1.448582 -2.522434 2.592913 ESP Fit Center 644 is at 1.742695 -2.845061 2.592913 ESP Fit Center 645 is at 2.133494 -3.039655 2.592913 ESP Fit Center 646 is at 2.568198 -3.079937 2.592913 ESP Fit Center 647 is at 2.988099 -2.960464 2.592913 ESP Fit Center 648 is at 3.336486 -2.697374 2.592913 ESP Fit Center 649 is at 3.566309 -2.326198 2.592913 ESP Fit Center 650 is at 3.913511 -1.897065 2.244974 ESP Fit Center 651 is at 3.848873 -1.468219 2.244974 ESP Fit Center 652 is at 3.660702 -1.077478 2.244974 ESP Fit Center 653 is at 3.365718 -0.759560 2.244974 ESP Fit Center 654 is at 2.990132 -0.542715 2.244974 ESP Fit Center 655 is at 1.392055 -0.907466 2.244974 ESP Fit Center 656 is at 1.147749 -1.265797 2.244974 ESP Fit Center 657 is at 1.019916 -1.680220 2.244974 ESP Fit Center 658 is at 1.019916 -2.113910 2.244974 ESP Fit Center 659 is at 1.147749 -2.528332 2.244974 ESP Fit Center 660 is at 1.392055 -2.886663 2.244974 ESP Fit Center 661 is at 1.731127 -3.157065 2.244974 ESP Fit Center 662 is at 2.134838 -3.315509 2.244974 ESP Fit Center 663 is at 2.567315 -3.347919 2.244974 ESP Fit Center 664 is at 2.990132 -3.251414 2.244974 ESP Fit Center 665 is at 3.365718 -3.034569 2.244974 ESP Fit Center 666 is at 3.660702 -2.716652 2.244974 ESP Fit Center 667 is at 3.848873 -2.325911 2.244974 ESP Fit Center 668 is at 4.081344 -1.897065 1.839790 ESP Fit Center 669 is at 4.026050 -1.477065 1.839790 ESP Fit Center 670 is at 3.863936 -1.085687 1.839790 ESP Fit Center 671 is at 3.606050 -0.749603 1.839790 ESP Fit Center 672 is at 3.269966 -0.491717 1.839790 ESP Fit Center 673 is at 1.053241 -1.085687 1.839790 ESP Fit Center 674 is at 0.891127 -1.477065 1.839790 ESP Fit Center 675 is at 0.835833 -1.897065 1.839790 ESP Fit Center 676 is at 3.863936 -2.708442 1.839790 ESP Fit Center 677 is at 4.026050 -2.317065 1.839790 ESP Fit Center 678 is at 4.085808 -1.479266 1.404974 ESP Fit Center 679 is at 3.930784 -1.087719 1.404974 ESP Fit Center 680 is at 3.683256 -0.747026 1.404974 ESP Fit Center 681 is at 1.044374 -2.872942 1.929368 ESP Fit Center 682 is at 1.261782 -3.249504 1.929368 ESP Fit Center 683 is at 0.751728 -2.452942 1.761535 ESP Fit Center 684 is at 0.639190 -2.872942 1.761535 ESP Fit Center 685 is at 0.751728 -3.292942 1.761535 ESP Fit Center 686 is at 1.059190 -3.600404 1.761535 ESP Fit Center 687 is at 1.479190 -3.712942 1.761535 ESP Fit Center 688 is at 0.469183 -2.247573 1.494552 ESP Fit Center 689 is at 0.311477 -2.654659 1.494552 ESP Fit Center 690 is at 0.311477 -3.091225 1.494552 ESP Fit Center 691 is at 0.469183 -3.498312 1.494552 ESP Fit Center 692 is at 0.763296 -3.820938 1.494552 ESP Fit Center 693 is at 1.154095 -4.015533 1.494552 ESP Fit Center 694 is at 1.588799 -4.055814 1.494552 ESP Fit Center 695 is at 0.168350 -3.504209 1.146613 ESP Fit Center 696 is at 0.412656 -3.862541 1.146613 ESP Fit Center 697 is at 0.751728 -4.132942 1.146613 ESP Fit Center 698 is at 1.155439 -4.291387 1.146613 ESP Fit Center 699 is at 1.587916 -4.323797 1.146613 ESP Fit Center 700 is at 2.010733 -4.227292 1.146613 ESP Fit Center 701 is at 0.331728 -4.020404 0.741429 ESP Fit Center 702 is at 0.667812 -4.278290 0.741429 ESP Fit Center 703 is at 1.059190 -4.440404 0.741429 ESP Fit Center 704 is at 1.479190 -4.495698 0.741429 ESP Fit Center 705 is at 1.899190 -4.440404 0.741429 ESP Fit Center 706 is at 0.120041 -3.860421 0.306613 ESP Fit Center 707 is at 0.408317 -4.167404 0.306613 ESP Fit Center 708 is at 0.763880 -4.393052 0.306613 ESP Fit Center 709 is at 1.164389 -4.523185 0.306613 ESP Fit Center 710 is at 1.584678 -4.549627 0.306613 ESP Fit Center 711 is at 1.998338 -4.470717 0.306613 ESP Fit Center 712 is at 0.073842 -3.684320 -0.128203 ESP Fit Center 713 is at 0.331728 -4.020404 -0.128203 ESP Fit Center 714 is at 0.667812 -4.278290 -0.128203 ESP Fit Center 715 is at 1.059190 -4.440404 -0.128203 ESP Fit Center 716 is at 1.479190 -4.495698 -0.128203 ESP Fit Center 717 is at 1.899190 -4.440404 -0.128203 ESP Fit Center 718 is at 0.168350 -3.504209 -0.533387 ESP Fit Center 719 is at 0.412656 -3.862541 -0.533387 ESP Fit Center 720 is at 0.751728 -4.132942 -0.533387 ESP Fit Center 721 is at 1.155439 -4.291387 -0.533387 ESP Fit Center 722 is at 1.587916 -4.323797 -0.533387 ESP Fit Center 723 is at 2.010733 -4.227292 -0.533387 ESP Fit Center 724 is at 0.311477 -2.654659 -0.881327 ESP Fit Center 725 is at 0.311477 -3.091225 -0.881327 ESP Fit Center 726 is at 0.469183 -3.498312 -0.881327 ESP Fit Center 727 is at 0.763296 -3.820938 -0.881327 ESP Fit Center 728 is at 1.154095 -4.015533 -0.881327 ESP Fit Center 729 is at 1.588799 -4.055814 -0.881327 ESP Fit Center 730 is at 2.008700 -3.936342 -0.881327 ESP Fit Center 731 is at 0.751728 -2.452942 -1.148310 ESP Fit Center 732 is at 0.639190 -2.872942 -1.148310 ESP Fit Center 733 is at 0.751728 -3.292942 -1.148310 ESP Fit Center 734 is at 1.059190 -3.600404 -1.148310 ESP Fit Center 735 is at 1.479190 -3.712942 -1.148310 ESP Fit Center 736 is at 1.044374 -2.872942 -1.316143 ESP Fit Center 737 is at 1.261782 -3.249504 -1.316143 ESP Fit Center 738 is at 4.081365 -2.891024 1.627854 ESP Fit Center 739 is at 3.661365 -3.618486 1.627854 ESP Fit Center 740 is at 3.968827 -3.311024 1.627854 ESP Fit Center 741 is at 4.429305 -2.891024 1.360871 ESP Fit Center 742 is at 4.349086 -2.461891 1.360871 ESP Fit Center 743 is at 3.350974 -4.073896 1.360871 ESP Fit Center 744 is at 3.770875 -3.954424 1.360871 ESP Fit Center 745 is at 4.119263 -3.691334 1.360871 ESP Fit Center 746 is at 4.349086 -3.320158 1.360871 ESP Fit Center 747 is at 4.696288 -2.891024 1.012932 ESP Fit Center 748 is at 4.631650 -2.462178 1.012932 ESP Fit Center 749 is at 4.443479 -2.071437 1.012932 ESP Fit Center 750 is at 2.917615 -4.309469 1.012932 ESP Fit Center 751 is at 3.350092 -4.341879 1.012932 ESP Fit Center 752 is at 3.772908 -4.245374 1.012932 ESP Fit Center 753 is at 4.148495 -4.028529 1.012932 ESP Fit Center 754 is at 4.443479 -3.710612 1.012932 ESP Fit Center 755 is at 4.631650 -3.319870 1.012932 ESP Fit Center 756 is at 4.864121 -2.891024 0.607748 ESP Fit Center 757 is at 4.808827 -2.471024 0.607748 ESP Fit Center 758 is at 4.646713 -2.079647 0.607748 ESP Fit Center 759 is at 2.821365 -4.458486 0.607748 ESP Fit Center 760 is at 3.241365 -4.513780 0.607748 ESP Fit Center 761 is at 3.661365 -4.458486 0.607748 ESP Fit Center 762 is at 4.052743 -4.296372 0.607748 ESP Fit Center 763 is at 4.388827 -4.038486 0.607748 ESP Fit Center 764 is at 4.646713 -3.702402 0.607748 ESP Fit Center 765 is at 4.808827 -3.311024 0.607748 ESP Fit Center 766 is at 4.921365 -2.891024 0.172932 ESP Fit Center 767 is at 4.868585 -2.473225 0.172932 ESP Fit Center 768 is at 4.713560 -2.081678 0.172932 ESP Fit Center 769 is at 4.466033 -1.740985 0.172932 ESP Fit Center 770 is at 2.526056 -4.411134 0.172932 ESP Fit Center 771 is at 2.926565 -4.541267 0.172932 ESP Fit Center 772 is at 3.346853 -4.567709 0.172932 ESP Fit Center 773 is at 3.760514 -4.488799 0.172932 ESP Fit Center 774 is at 4.141554 -4.309495 0.172932 ESP Fit Center 775 is at 4.466033 -4.041064 0.172932 ESP Fit Center 776 is at 4.713560 -3.700371 0.172932 ESP Fit Center 777 is at 4.868585 -3.308823 0.172932 ESP Fit Center 778 is at 4.864121 -2.891024 -0.261884 ESP Fit Center 779 is at 4.808827 -2.471024 -0.261884 ESP Fit Center 780 is at 4.646713 -2.079647 -0.261884 ESP Fit Center 781 is at 4.388827 -1.743563 -0.261884 ESP Fit Center 782 is at 2.429988 -4.296372 -0.261884 ESP Fit Center 783 is at 2.821365 -4.458486 -0.261884 ESP Fit Center 784 is at 3.241365 -4.513780 -0.261884 ESP Fit Center 785 is at 3.661365 -4.458486 -0.261884 ESP Fit Center 786 is at 4.052743 -4.296372 -0.261884 ESP Fit Center 787 is at 4.388827 -4.038486 -0.261884 ESP Fit Center 788 is at 4.646713 -3.702402 -0.261884 ESP Fit Center 789 is at 4.808827 -3.311024 -0.261884 ESP Fit Center 790 is at 4.696288 -2.891024 -0.667068 ESP Fit Center 791 is at 4.631650 -2.462178 -0.667068 ESP Fit Center 792 is at 4.443479 -2.071437 -0.667068 ESP Fit Center 793 is at 2.513904 -4.151024 -0.667068 ESP Fit Center 794 is at 2.917615 -4.309469 -0.667068 ESP Fit Center 795 is at 3.350092 -4.341879 -0.667068 ESP Fit Center 796 is at 3.772908 -4.245374 -0.667068 ESP Fit Center 797 is at 4.148495 -4.028529 -0.667068 ESP Fit Center 798 is at 4.443479 -3.710612 -0.667068 ESP Fit Center 799 is at 4.631650 -3.319870 -0.667068 ESP Fit Center 800 is at 4.429305 -2.891024 -1.015008 ESP Fit Center 801 is at 4.349086 -2.461891 -1.015008 ESP Fit Center 802 is at 4.119263 -2.090715 -1.015008 ESP Fit Center 803 is at 2.525472 -3.839020 -1.015008 ESP Fit Center 804 is at 2.916270 -4.033615 -1.015008 ESP Fit Center 805 is at 3.350974 -4.073896 -1.015008 ESP Fit Center 806 is at 3.770875 -3.954424 -1.015008 ESP Fit Center 807 is at 4.119263 -3.691334 -1.015008 ESP Fit Center 808 is at 4.349086 -3.320158 -1.015008 ESP Fit Center 809 is at 4.081365 -2.891024 -1.281991 ESP Fit Center 810 is at 3.968827 -2.471024 -1.281991 ESP Fit Center 811 is at 2.821365 -3.618486 -1.281991 ESP Fit Center 812 is at 3.241365 -3.731024 -1.281991 ESP Fit Center 813 is at 3.661365 -3.618486 -1.281991 ESP Fit Center 814 is at 3.968827 -3.311024 -1.281991 ESP Fit Center 815 is at 3.676181 -2.891024 -1.449824 ESP Fit Center 816 is at 3.023957 -3.267586 -1.449824 ESP Fit Center 817 is at 3.458773 -3.267586 -1.449824 ESP Fit Center 818 is at 3.241365 -2.891024 -1.507068 ESP Fit Center 819 is at -1.221443 -0.128336 2.100329 ESP Fit Center 820 is at -0.811753 -0.128336 2.059978 ESP Fit Center 821 is at -1.016598 0.226465 2.059978 ESP Fit Center 822 is at -1.426288 0.226465 2.059978 ESP Fit Center 823 is at -1.016598 -0.483138 2.059978 ESP Fit Center 824 is at -0.417808 -0.128336 1.940476 ESP Fit Center 825 is at -0.525474 0.273481 1.940476 ESP Fit Center 826 is at -0.819625 0.567632 1.940476 ESP Fit Center 827 is at -1.221443 0.675299 1.940476 ESP Fit Center 828 is at -1.623260 0.567632 1.940476 ESP Fit Center 829 is at -0.819625 -0.824305 1.940476 ESP Fit Center 830 is at -0.359243 0.657663 1.746415 ESP Fit Center 831 is at -0.701401 0.916049 1.746415 ESP Fit Center 832 is at -2.368275 -0.342716 -1.745757 ESP Fit Center 833 is at -1.540725 -1.250496 -1.745757 ESP Fit Center 834 is at -2.025078 -0.128336 -1.939818 ESP Fit Center 835 is at -1.917411 -0.530154 -1.939818 ESP Fit Center 836 is at -1.623260 -0.824305 -1.939818 ESP Fit Center 837 is at -1.221443 -0.931971 -1.939818 ESP Fit Center 838 is at -0.811753 -0.128336 -2.059320 ESP Fit Center 839 is at -1.016598 0.226465 -2.059320 ESP Fit Center 840 is at -1.426288 0.226465 -2.059320 ESP Fit Center 841 is at -1.631133 -0.128336 -2.059320 ESP Fit Center 842 is at -1.426288 -0.483138 -2.059320 ESP Fit Center 843 is at -1.016598 -0.483138 -2.059320 ESP Fit Center 844 is at -1.221443 -0.128336 -2.099671 ESP Fit Center 845 is at -2.280039 -0.945920 2.373202 ESP Fit Center 846 is at -1.870349 -0.945920 2.332851 ESP Fit Center 847 is at -2.075194 -0.591119 2.332851 ESP Fit Center 848 is at -2.484884 -0.591119 2.332851 ESP Fit Center 849 is at -2.689728 -0.945920 2.332851 ESP Fit Center 850 is at -2.484884 -1.300722 2.332851 ESP Fit Center 851 is at -2.075194 -1.300722 2.332851 ESP Fit Center 852 is at -1.476404 -0.945920 2.213349 ESP Fit Center 853 is at -1.584070 -0.544103 2.213349 ESP Fit Center 854 is at -1.878221 -0.249952 2.213349 ESP Fit Center 855 is at -2.280039 -0.142285 2.213349 ESP Fit Center 856 is at -2.681856 -0.249952 2.213349 ESP Fit Center 857 is at -2.976007 -0.544103 2.213349 ESP Fit Center 858 is at -3.083674 -0.945920 2.213349 ESP Fit Center 859 is at -2.976007 -1.347738 2.213349 ESP Fit Center 860 is at -2.681856 -1.641889 2.213349 ESP Fit Center 861 is at -2.280039 -1.749556 2.213349 ESP Fit Center 862 is at -1.878221 -1.641889 2.213349 ESP Fit Center 863 is at -1.584070 -1.347738 2.213349 ESP Fit Center 864 is at -1.113341 -0.945920 2.019288 ESP Fit Center 865 is at -1.759997 0.098464 2.019288 ESP Fit Center 866 is at -2.172390 0.215800 2.019288 ESP Fit Center 867 is at -3.271985 -1.560107 2.019288 ESP Fit Center 868 is at -1.417839 -1.731919 2.019288 ESP Fit Center 869 is at -1.192126 -1.367380 2.019288 ESP Fit Center 870 is at -0.855264 -1.364272 1.758127 ESP Fit Center 871 is at -2.280039 -0.945920 -1.826798 ESP Fit Center 872 is at -1.694112 1.138816 1.964942 ESP Fit Center 873 is at -1.284423 1.138816 1.924591 ESP Fit Center 874 is at -1.489268 1.493618 1.924591 ESP Fit Center 875 is at -1.489268 0.784014 1.924591 ESP Fit Center 876 is at -0.890477 1.138816 1.805089 ESP Fit Center 877 is at -0.527415 1.138816 -1.881144 ESP Fit Center 878 is at -2.013394 2.260975 -1.881144 ESP Fit Center 879 is at -2.397205 2.069861 -1.881144 ESP Fit Center 880 is at -2.686059 1.753003 -1.881144 ESP Fit Center 881 is at -2.840945 1.353196 -1.881144 ESP Fit Center 882 is at -2.840945 0.924436 -1.881144 ESP Fit Center 883 is at -2.686059 0.524629 -1.881144 ESP Fit Center 884 is at -2.397205 0.207771 -1.881144 ESP Fit Center 885 is at -0.606199 0.717356 -1.881144 ESP Fit Center 886 is at -0.890477 1.138816 -2.075205 ESP Fit Center 887 is at -0.998144 1.540633 -2.075205 ESP Fit Center 888 is at -1.292295 1.834784 -2.075205 ESP Fit Center 889 is at -1.694112 1.942451 -2.075205 ESP Fit Center 890 is at -2.095930 1.834784 -2.075205 ESP Fit Center 891 is at -2.390081 1.540633 -2.075205 ESP Fit Center 892 is at -2.497748 1.138816 -2.075205 ESP Fit Center 893 is at -2.390081 0.736998 -2.075205 ESP Fit Center 894 is at -2.095930 0.442847 -2.075205 ESP Fit Center 895 is at -1.694112 0.335181 -2.075205 ESP Fit Center 896 is at -1.292295 0.442847 -2.075205 ESP Fit Center 897 is at -0.998144 0.736998 -2.075205 ESP Fit Center 898 is at -1.284423 1.138816 -2.194707 ESP Fit Center 899 is at -1.489268 1.493618 -2.194707 ESP Fit Center 900 is at -1.898957 1.493618 -2.194707 ESP Fit Center 901 is at -2.103802 1.138816 -2.194707 ESP Fit Center 902 is at -1.898957 0.784014 -2.194707 ESP Fit Center 903 is at -1.489268 0.784014 -2.194707 ESP Fit Center 904 is at -1.694112 1.138816 -2.235058 ESP Fit Center 905 is at -2.208680 -2.375752 2.196147 ESP Fit Center 906 is at -1.798991 -2.375752 2.155796 ESP Fit Center 907 is at -2.003835 -2.020950 2.155796 ESP Fit Center 908 is at -2.413525 -2.020950 2.155796 ESP Fit Center 909 is at -2.003835 -2.730553 2.155796 ESP Fit Center 910 is at -1.512712 -1.973934 2.036294 ESP Fit Center 911 is at -1.806863 -3.071720 2.036294 ESP Fit Center 912 is at -1.997354 -3.845562 1.581071 ESP Fit Center 913 is at -1.998213 -4.109107 1.262845 ESP Fit Center 914 is at -2.103643 -4.313053 0.899782 ESP Fit Center 915 is at -2.313000 -4.432757 0.505837 ESP Fit Center 916 is at -1.896792 -4.411650 0.505837 ESP Fit Center 917 is at -2.618370 -4.435401 0.096147 ESP Fit Center 918 is at -2.208680 -4.475752 0.096147 ESP Fit Center 919 is at -1.798991 -4.435401 0.096147 ESP Fit Center 920 is at -3.115738 -4.224914 -0.313542 ESP Fit Center 921 is at -2.724937 -4.369651 -0.313542 ESP Fit Center 922 is at -2.313000 -4.432757 -0.313542 ESP Fit Center 923 is at -1.896792 -4.411650 -0.313542 ESP Fit Center 924 is at -1.493353 -4.307192 -0.313542 ESP Fit Center 925 is at -4.137454 -2.165985 -0.707488 ESP Fit Center 926 is at -4.137454 -2.585519 -0.707488 ESP Fit Center 927 is at -4.047267 -2.995244 -0.707488 ESP Fit Center 928 is at -3.871109 -3.376002 -0.707488 ESP Fit Center 929 is at -3.617218 -3.709990 -0.707488 ESP Fit Center 930 is at -2.103643 -4.313053 -0.707488 ESP Fit Center 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Fit Center 1221 is at -4.983684 -1.414761 -1.776430 ESP Fit Center 1222 is at -4.644612 -1.685163 -1.776430 ESP Fit Center 1223 is at -4.240901 -1.843607 -1.776430 ESP Fit Center 1224 is at -3.808424 -1.876017 -1.776430 ESP Fit Center 1225 is at -2.715037 -1.244750 -1.776430 ESP Fit Center 1226 is at -2.729211 -0.425163 -2.124370 ESP Fit Center 1227 is at -2.809430 0.003971 -2.124370 ESP Fit Center 1228 is at -3.039253 0.375147 -2.124370 ESP Fit Center 1229 is at -3.387641 0.638237 -2.124370 ESP Fit Center 1230 is at -3.807541 0.757709 -2.124370 ESP Fit Center 1231 is at -4.242246 0.717428 -2.124370 ESP Fit Center 1232 is at -4.633044 0.522833 -2.124370 ESP Fit Center 1233 is at -4.927157 0.200207 -2.124370 ESP Fit Center 1234 is at -5.084863 -0.206879 -2.124370 ESP Fit Center 1235 is at -5.084863 -0.643446 -2.124370 ESP Fit Center 1236 is at -4.927157 -1.050532 -2.124370 ESP Fit Center 1237 is at -4.633044 -1.373159 -2.124370 ESP Fit Center 1238 is at -4.242246 -1.567753 -2.124370 ESP 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ESP Fit Center 1257 is at -4.134559 -0.048601 -2.559186 ESP Fit Center 1258 is at -4.351967 -0.425163 -2.559186 ESP Fit Center 1259 is at -4.134559 -0.801724 -2.559186 ESP Fit Center 1260 is at -3.699743 -0.801724 -2.559186 ESP Fit Center 1261 is at -3.917151 -0.425163 -2.616430 ESP Fit Center 1262 is at -4.276851 -0.559517 2.463842 ESP Fit Center 1263 is at -3.842035 -0.559517 2.406598 ESP Fit Center 1264 is at -4.059443 -0.182955 2.406598 ESP Fit Center 1265 is at -4.494259 -0.182955 2.406598 ESP Fit Center 1266 is at -4.711667 -0.559517 2.406598 ESP Fit Center 1267 is at -4.494259 -0.936079 2.406598 ESP Fit Center 1268 is at -4.059443 -0.936079 2.406598 ESP Fit Center 1269 is at -3.436851 -0.559517 2.238765 ESP Fit Center 1270 is at -3.549390 -0.139517 2.238765 ESP Fit Center 1271 is at -3.856851 0.167944 2.238765 ESP Fit Center 1272 is at -4.276851 0.280483 2.238765 ESP Fit Center 1273 is at -4.696851 0.167944 2.238765 ESP Fit Center 1274 is at -5.004313 -0.139517 2.238765 ESP Fit Center 1275 is at -5.116851 -0.559517 2.238765 ESP Fit Center 1276 is at -5.004313 -0.979517 2.238765 ESP Fit Center 1277 is at -4.696851 -1.286978 2.238765 ESP Fit Center 1278 is at -4.276851 -1.399517 2.238765 ESP Fit Center 1279 is at -3.856851 -1.286978 2.238765 ESP Fit Center 1280 is at -3.549390 -0.979517 2.238765 ESP Fit Center 1281 is at -4.601946 0.583074 1.971782 ESP Fit Center 1282 is at -4.992745 0.388479 1.971782 ESP Fit Center 1283 is at -5.286858 0.065853 1.971782 ESP Fit Center 1284 is at -5.444564 -0.341234 1.971782 ESP Fit Center 1285 is at -5.444564 -0.777800 1.971782 ESP Fit Center 1286 is at -5.286858 -1.184886 1.971782 ESP Fit Center 1287 is at -4.992745 -1.507513 1.971782 ESP Fit Center 1288 is at -4.601946 -1.702107 1.971782 ESP Fit Center 1289 is at -4.167242 -1.742389 1.971782 ESP Fit Center 1290 is at -3.747341 -1.622917 1.971782 ESP Fit Center 1291 is at -5.004313 0.700483 1.623842 ESP Fit Center 1292 is at -5.343385 0.430082 1.623842 ESP Fit Center 1293 is 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0.734945 0.783842 ESP Fit Center 1312 is at -5.636000 0.427962 0.783842 ESP Fit Center 1313 is at -5.838876 0.058932 0.783842 ESP Fit Center 1314 is at -5.943604 -0.348957 0.783842 ESP Fit Center 1315 is at -5.943604 -0.770077 0.783842 ESP Fit Center 1316 is at -5.838876 -1.177966 0.783842 ESP Fit Center 1317 is at -5.636000 -1.546996 0.783842 ESP Fit Center 1318 is at -5.347724 -1.853979 0.783842 ESP Fit Center 1319 is at -4.992161 -2.079626 0.783842 ESP Fit Center 1320 is at -4.591652 -2.209759 0.783842 ESP Fit Center 1321 is at -5.682199 0.251861 0.349026 ESP Fit Center 1322 is at -5.844313 -0.139517 0.349026 ESP Fit Center 1323 is at -5.899607 -0.559517 0.349026 ESP Fit Center 1324 is at -5.844313 -0.979517 0.349026 ESP Fit Center 1325 is at -5.682199 -1.370895 0.349026 ESP Fit Center 1326 is at -5.424313 -1.706978 0.349026 ESP Fit Center 1327 is at -5.088229 -1.964864 0.349026 ESP Fit Center 1328 is at -4.696851 -2.126978 0.349026 ESP Fit Center 1329 is at -5.715524 -0.342672 -0.056158 ESP Fit Center 1330 is at -5.715524 -0.776362 -0.056158 ESP Fit Center 1331 is at -5.587691 -1.190784 -0.056158 ESP Fit Center 1332 is at -5.343385 -1.549116 -0.056158 ESP Fit Center 1333 is at -5.004313 -1.819517 -0.056158 ESP Fit Center 1334 is at -1.523266 4.010356 1.059887 ESP Fit Center 1335 is at -1.943266 3.897818 1.059887 ESP Fit Center 1336 is at -2.250727 3.590356 1.059887 ESP Fit Center 1337 is at -1.413657 4.353228 0.792904 ESP Fit Center 1338 is at -1.848361 4.312947 0.792904 ESP Fit Center 1339 is at -2.239159 4.118352 0.792904 ESP Fit Center 1340 is at -2.533272 3.795726 0.792904 ESP Fit Center 1341 is at -2.690978 3.388640 0.792904 ESP Fit Center 1342 is at -0.991723 4.524706 0.444965 ESP Fit Center 1343 is at -1.414539 4.621211 0.444965 ESP Fit Center 1344 is at -1.847017 4.588801 0.444965 ESP Fit Center 1345 is at -2.250727 4.430356 0.444965 ESP Fit Center 1346 is at -2.589800 4.159955 0.444965 ESP Fit Center 1347 is at -2.834106 3.801624 0.444965 ESP Fit Center 1348 is at -2.961938 3.387201 0.444965 ESP Fit Center 1349 is at -0.711888 4.575704 0.039781 ESP Fit Center 1350 is at -1.103266 4.737818 0.039781 ESP Fit Center 1351 is at -1.523266 4.793112 0.039781 ESP Fit Center 1352 is at -1.943266 4.737818 0.039781 ESP Fit Center 1353 is at -2.334644 4.575704 0.039781 ESP Fit Center 1354 is at -2.670727 4.317818 0.039781 ESP Fit Center 1355 is at -2.928613 3.981734 0.039781 ESP Fit Center 1356 is at -3.090727 3.590356 0.039781 ESP Fit Center 1357 is at -0.623077 4.588827 -0.395035 ESP Fit Center 1358 is at -1.004117 4.768131 -0.395035 ESP Fit Center 1359 is at -1.417778 4.847041 -0.395035 ESP Fit Center 1360 is at -1.838067 4.820599 -0.395035 ESP Fit Center 1361 is at -2.238575 4.690466 -0.395035 ESP Fit Center 1362 is at -2.594138 4.464819 -0.395035 ESP Fit Center 1363 is at -2.882414 4.157835 -0.395035 ESP Fit Center 1364 is at -3.085290 3.788806 -0.395035 ESP Fit Center 1365 is at -0.375805 4.317818 -0.829851 ESP Fit Center 1366 is at -0.711888 4.575704 -0.829851 ESP Fit Center 1367 is at -1.103266 4.737818 -0.829851 ESP Fit Center 1368 is at -1.523266 4.793112 -0.829851 ESP Fit Center 1369 is at -1.943266 4.737818 -0.829851 ESP Fit Center 1370 is at -2.334644 4.575704 -0.829851 ESP Fit Center 1371 is at -2.670727 4.317818 -0.829851 ESP Fit Center 1372 is at -2.928613 3.981734 -0.829851 ESP Fit Center 1373 is at -3.090727 3.590356 -0.829851 ESP Fit Center 1374 is at -0.616136 4.307861 -1.235035 ESP Fit Center 1375 is at -0.991723 4.524706 -1.235035 ESP Fit Center 1376 is at -1.414539 4.621211 -1.235035 ESP Fit Center 1377 is at -1.847017 4.588801 -1.235035 ESP Fit Center 1378 is at -2.250727 4.430356 -1.235035 ESP Fit Center 1379 is at -2.589800 4.159955 -1.235035 ESP Fit Center 1380 is at -2.834106 3.801624 -1.235035 ESP Fit Center 1381 is at -2.961938 3.387201 -1.235035 ESP Fit Center 1382 is at -0.645368 3.970666 -1.582975 ESP Fit Center 1383 is at -0.993756 4.233756 -1.582975 ESP Fit Center 1384 is at -1.413657 4.353228 -1.582975 ESP Fit Center 1385 is at -1.848361 4.312947 -1.582975 ESP Fit Center 1386 is at -2.239159 4.118352 -1.582975 ESP Fit Center 1387 is at -2.533272 3.795726 -1.582975 ESP Fit Center 1388 is at -2.690978 3.388640 -1.582975 ESP Fit Center 1389 is at -2.690978 2.952073 -1.582975 ESP Fit Center 1390 is at -2.533272 2.544987 -1.582975 ESP Fit Center 1391 is at -0.795805 3.590356 -1.849958 ESP Fit Center 1392 is at -1.103266 3.897818 -1.849958 ESP Fit Center 1393 is at -1.523266 4.010356 -1.849958 ESP Fit Center 1394 is at -1.943266 3.897818 -1.849958 ESP Fit Center 1395 is at -2.250727 3.590356 -1.849958 ESP Fit Center 1396 is at -2.363266 3.170356 -1.849958 ESP Fit Center 1397 is at -2.250727 2.750356 -1.849958 ESP Fit Center 1398 is at -1.088450 3.170356 -2.017791 ESP Fit Center 1399 is at -1.305858 3.546918 -2.017791 ESP Fit Center 1400 is at -1.740674 3.546918 -2.017791 ESP Fit Center 1401 is at -1.958082 3.170356 -2.017791 ESP Fit Center 1402 is at -1.740674 2.793795 -2.017791 ESP Fit Center 1403 is at -1.523266 3.170356 -2.075035 ESP Fit Center 1404 is at 1.336354 2.713130 0.106423 ESP Fit Center 1405 is at 1.148183 3.103871 0.106423 ESP Fit Center 1406 is at 1.513531 2.704284 -0.298761 ESP Fit Center 1407 is at 1.351417 3.095662 -0.298761 ESP Fit Center 1408 is at 1.093531 3.431746 -0.298761 ESP Fit Center 1409 is at 0.757447 3.689632 -0.298761 ESP Fit Center 1410 is at 1.573289 2.702083 -0.733577 ESP Fit Center 1411 is at 1.418265 3.093630 -0.733577 ESP Fit Center 1412 is at 1.170737 3.434323 -0.733577 ESP Fit Center 1413 is at 0.846258 3.702755 -0.733577 ESP Fit Center 1414 is at 0.465218 3.882059 -0.733577 ESP Fit Center 1415 is at 1.351417 3.095662 -1.168393 ESP Fit Center 1416 is at 1.093531 3.431746 -1.168393 ESP Fit Center 1417 is at 0.757447 3.689632 -1.168393 ESP Fit Center 1418 is at 0.366069 3.851746 -1.168393 ESP Fit Center 1419 is at 1.148183 3.103871 -1.573577 ESP Fit Center 1420 is at 0.853199 3.421789 -1.573577 ESP Fit Center 1421 is at 0.477612 3.638634 -1.573577 ESP Fit Center 1422 is at 0.054796 3.735139 -1.573577 ESP Fit Center 1423 is at 0.823967 3.084594 -1.921517 ESP Fit Center 1424 is at 0.475579 3.347684 -1.921517 ESP Fit Center 1425 is at 0.055679 3.467156 -1.921517 ESP Fit Center 1426 is at -0.379026 3.426875 -1.921517 ESP Fit Center 1427 is at -0.379026 1.141694 -1.921517 ESP Fit Center 1428 is at 0.673531 2.704284 -2.188500 ESP Fit Center 1429 is at 0.366069 3.011746 -2.188500 ESP Fit Center 1430 is at -0.053931 3.124284 -2.188500 ESP Fit Center 1431 is at -0.473931 3.011746 -2.188500 ESP Fit Center 1432 is at -0.781392 2.704284 -2.188500 ESP Fit Center 1433 is at -0.893931 2.284284 -2.188500 ESP Fit Center 1434 is at -0.781392 1.864284 -2.188500 ESP Fit Center 1435 is at -0.473931 1.556823 -2.188500 ESP Fit Center 1436 is at 0.380885 2.284284 -2.356333 ESP Fit Center 1437 is at 0.163477 2.660846 -2.356333 ESP Fit Center 1438 is at -0.271339 2.660846 -2.356333 ESP Fit Center 1439 is at -0.488747 2.284284 -2.356333 ESP Fit Center 1440 is at -0.271339 1.907723 -2.356333 ESP Fit Center 1441 is at -0.053931 2.284284 -2.413577 ESP Fit Center 1442 is at -0.557335 2.551013 2.622714 ESP Fit Center 1443 is at -0.122519 2.551013 2.565469 ESP Fit Center 1444 is at -0.339927 2.927575 2.565469 ESP Fit Center 1445 is at -0.774743 2.927575 2.565469 ESP Fit Center 1446 is at -0.992151 2.551013 2.565469 ESP Fit Center 1447 is at -0.774743 2.174451 2.565469 ESP Fit Center 1448 is at -0.339927 2.174451 2.565469 ESP Fit Center 1449 is at 0.282665 2.551013 2.397637 ESP Fit Center 1450 is at 0.170127 2.971013 2.397637 ESP Fit Center 1451 is at -0.137335 3.278475 2.397637 ESP Fit Center 1452 is at -0.557335 3.391013 2.397637 ESP Fit Center 1453 is at -0.977335 3.278475 2.397637 ESP Fit Center 1454 is at -1.284796 2.971013 2.397637 ESP Fit Center 1455 is at -1.397335 2.551013 2.397637 ESP Fit Center 1456 is at -1.284796 2.131013 2.397637 ESP Fit Center 1457 is at -0.977335 1.823552 2.397637 ESP Fit Center 1458 is at -0.557335 1.711013 2.397637 ESP Fit Center 1459 is at -0.137335 1.823552 2.397637 ESP Fit Center 1460 is at 0.170127 2.131013 2.397637 ESP Fit Center 1461 is at 0.630605 2.551013 2.130653 ESP Fit Center 1462 is at 0.550386 2.980146 2.130653 ESP Fit Center 1463 is at 0.320563 3.351323 2.130653 ESP Fit Center 1464 is at -0.027824 3.614413 2.130653 ESP Fit Center 1465 is at -0.447725 3.733885 2.130653 ESP Fit Center 1466 is at -0.882430 3.693604 2.130653 ESP Fit Center 1467 is at -1.273228 3.499009 2.130653 ESP Fit Center 1468 is at -1.567341 3.176383 2.130653 ESP Fit Center 1469 is at -1.725047 2.769296 2.130653 ESP Fit Center 1470 is at -1.725047 2.332730 2.130653 ESP Fit Center 1471 is at -1.567341 1.925644 2.130653 ESP Fit Center 1472 is at -1.273228 1.603017 2.130653 ESP Fit Center 1473 is at -0.882430 1.408423 2.130653 ESP Fit Center 1474 is at -0.447725 1.368141 2.130653 ESP Fit Center 1475 is at -0.027824 1.487613 2.130653 ESP Fit Center 1476 is at 0.320563 1.750704 2.130653 ESP Fit Center 1477 is at 0.550386 2.121880 2.130653 ESP Fit Center 1478 is at 0.897588 2.551013 1.782714 ESP Fit Center 1479 is at 0.832950 2.979859 1.782714 ESP Fit Center 1480 is at 0.644779 3.370600 1.782714 ESP Fit Center 1481 is at 0.349795 3.688518 1.782714 ESP Fit Center 1482 is at -0.025792 3.905363 1.782714 ESP Fit Center 1483 is at -0.448608 4.001868 1.782714 ESP Fit Center 1484 is at -0.881085 3.969458 1.782714 ESP Fit Center 1485 is at -1.284796 3.811013 1.782714 ESP Fit Center 1486 is at -1.623868 3.540612 1.782714 ESP Fit Center 1487 is at -1.868175 3.182280 1.782714 ESP Fit Center 1488 is at -1.996007 2.767858 1.782714 ESP Fit Center 1489 is at -0.448608 1.100159 1.782714 ESP Fit Center 1490 is at -0.025792 1.196664 1.782714 ESP Fit Center 1491 is at 1.065421 2.551013 1.377530 ESP Fit Center 1492 is at 1.010127 2.971013 1.377530 ESP Fit Center 1493 is at 0.848013 3.362391 1.377530 ESP Fit Center 1494 is at 0.590127 3.698475 1.377530 ESP Fit Center 1495 is at 0.254043 3.956361 1.377530 ESP Fit Center 1496 is at -0.137335 4.118475 1.377530 ESP Fit Center 1497 is at -0.557335 4.173769 1.377530 ESP Fit Center 1498 is at -0.977335 4.118475 1.377530 ESP Fit Center 1499 is at -1.368712 3.956361 1.377530 ESP Fit Center 1500 is at -1.704796 3.698475 1.377530 ESP Fit Center 1501 is at 1.122665 2.551013 0.942714 ESP Fit Center 1502 is at 1.069885 2.968812 0.942714 ESP Fit Center 1503 is at 0.914861 3.360359 0.942714 ESP Fit Center 1504 is at 0.667333 3.701052 0.942714 ESP Fit Center 1505 is at 0.342854 3.969484 0.942714 ESP Fit Center 1506 is at -0.038186 4.148788 0.942714 ESP Fit Center 1507 is at -0.451847 4.227698 0.942714 ESP Fit Center 1508 is at -0.872135 4.201256 0.942714 ESP Fit Center 1509 is at -3.200439 1.521083 2.959597 ESP Fit Center 1510 is at -2.765623 1.521083 2.902352 ESP Fit Center 1511 is at -2.983031 1.897645 2.902352 ESP Fit Center 1512 is at -3.417847 1.897645 2.902352 ESP Fit Center 1513 is at -3.635255 1.521083 2.902352 ESP Fit Center 1514 is at -3.417847 1.144521 2.902352 ESP Fit Center 1515 is at -2.983031 1.144521 2.902352 ESP Fit Center 1516 is at -2.360439 1.521083 2.734520 ESP Fit Center 1517 is at -2.472978 1.941083 2.734520 ESP Fit Center 1518 is at -2.780439 2.248544 2.734520 ESP Fit Center 1519 is at -3.200439 2.361083 2.734520 ESP Fit Center 1520 is at -3.620439 2.248544 2.734520 ESP Fit Center 1521 is at -3.927901 1.941083 2.734520 ESP Fit Center 1522 is at -4.040439 1.521083 2.734520 ESP Fit Center 1523 is at -3.927901 1.101083 2.734520 ESP Fit Center 1524 is at -3.620439 0.793622 2.734520 ESP Fit Center 1525 is at -3.200439 0.681083 2.734520 ESP Fit Center 1526 is at -2.780439 0.793622 2.734520 ESP Fit Center 1527 is at -2.472978 1.101083 2.734520 ESP Fit Center 1528 is at -2.012500 1.521083 2.467536 ESP Fit Center 1529 is at -2.092719 1.950216 2.467536 ESP Fit Center 1530 is at -2.322542 2.321393 2.467536 ESP Fit Center 1531 is at -2.670929 2.584483 2.467536 ESP Fit Center 1532 is at -3.090830 2.703955 2.467536 ESP Fit Center 1533 is at -3.525535 2.663674 2.467536 ESP Fit Center 1534 is at -3.916333 2.469079 2.467536 ESP Fit Center 1535 is at -4.210446 2.146452 2.467536 ESP Fit Center 1536 is at -4.368152 1.739366 2.467536 ESP Fit Center 1537 is at -4.368152 1.302800 2.467536 ESP Fit Center 1538 is at -4.210446 0.895713 2.467536 ESP Fit Center 1539 is at -3.916333 0.573087 2.467536 ESP Fit Center 1540 is at -3.525535 0.378492 2.467536 ESP Fit Center 1541 is at -3.090830 0.338211 2.467536 ESP Fit Center 1542 is at -2.670929 0.457683 2.467536 ESP Fit Center 1543 is at -2.322542 0.720773 2.467536 ESP Fit Center 1544 is at -2.092719 1.091950 2.467536 ESP Fit Center 1545 is at -1.745517 1.521083 2.119597 ESP Fit Center 1546 is at -1.810155 1.949929 2.119597 ESP Fit Center 1547 is at -1.998326 2.340670 2.119597 ESP Fit Center 1548 is at -2.293310 2.658587 2.119597 ESP Fit Center 1549 is at -2.668897 2.875432 2.119597 ESP Fit Center 1550 is at -3.091713 2.971937 2.119597 ESP Fit Center 1551 is at -3.524190 2.939528 2.119597 ESP Fit Center 1552 is at -3.927901 2.781083 2.119597 ESP Fit Center 1553 is at -4.266973 2.510682 2.119597 ESP Fit Center 1554 is at -4.511280 2.152350 2.119597 ESP Fit Center 1555 is at -4.639112 1.737928 2.119597 ESP Fit Center 1556 is at -4.639112 1.304238 2.119597 ESP Fit Center 1557 is at -4.511280 0.889816 2.119597 ESP Fit Center 1558 is at -4.266973 0.531484 2.119597 ESP Fit Center 1559 is at -3.091713 0.070229 2.119597 ESP Fit Center 1560 is at -2.668897 0.166734 2.119597 ESP Fit Center 1561 is at -2.293310 0.383579 2.119597 ESP Fit Center 1562 is at -1.998326 0.701496 2.119597 ESP Fit Center 1563 is at -1.810155 1.092237 2.119597 ESP Fit Center 1564 is at -2.052978 2.668544 1.714413 ESP Fit Center 1565 is at -2.389062 2.926430 1.714413 ESP Fit Center 1566 is at -2.780439 3.088544 1.714413 ESP Fit Center 1567 is at -3.200439 3.143838 1.714413 ESP Fit Center 1568 is at -3.620439 3.088544 1.714413 ESP Fit Center 1569 is at -4.011817 2.926430 1.714413 ESP Fit Center 1570 is at -4.347901 2.668544 1.714413 ESP Fit Center 1571 is at -4.605787 2.332461 1.714413 ESP Fit Center 1572 is at -4.767901 1.941083 1.714413 ESP Fit Center 1573 is at -4.823195 1.521083 1.714413 ESP Fit Center 1574 is at -4.767901 1.101083 1.714413 ESP Fit Center 1575 is at -2.681291 3.118858 1.279597 ESP Fit Center 1576 is at -3.094951 3.197768 1.279597 ESP Fit Center 1577 is at -3.515240 3.171326 1.279597 ESP Fit Center 1578 is at -3.915749 3.041192 1.279597 ESP Fit Center 1579 is at -4.271312 2.815545 1.279597 ESP Fit Center 1580 is at -4.559588 2.508562 1.279597 ESP Fit Center 1581 is at -4.762464 2.139532 1.279597 ESP Fit Center 1582 is at -4.867192 1.731643 1.279597 ESP Fit Center 1583 is at -3.959795 3.030586 0.799652 ESP Fit Center 1584 is at -4.350593 2.835992 0.799652 ESP Fit Center 1585 is at -4.644706 2.513365 0.799652 ESP Fit Center 1586 is at -3.525973 3.338850 0.451713 ESP Fit Center 1587 is at -3.958450 3.306440 0.451713 ESP Fit Center 1588 is at -4.362161 3.147995 0.451713 ESP Fit Center 1589 is at -4.701233 2.877594 0.451713 ESP Fit Center 1590 is at -4.945540 2.519263 0.451713 ESP Fit Center 1591 is at -5.073372 2.104840 0.451713 ESP Fit Center 1592 is at -3.214700 3.455457 0.046529 ESP Fit Center 1593 is at -3.634700 3.510751 0.046529 ESP Fit Center 1594 is at -4.054700 3.455457 0.046529 ESP Fit Center 1595 is at -4.446077 3.293343 0.046529 ESP Fit Center 1596 is at -4.782161 3.035457 0.046529 ESP Fit Center 1597 is at -5.040047 2.699373 0.046529 ESP Fit Center 1598 is at -5.202161 2.307995 0.046529 ESP Fit Center 1599 is at -5.257455 1.887995 0.046529 ESP Fit Center 1600 is at -5.202161 1.467995 0.046529 ESP Fit Center 1601 is at -3.529211 3.564680 -0.388287 ESP Fit Center 1602 is at -3.949500 3.538238 -0.388287 ESP Fit Center 1603 is at -4.350009 3.408105 -0.388287 ESP Fit Center 1604 is at -4.705572 3.182458 -0.388287 ESP Fit Center 1605 is at -4.993848 2.875475 -0.388287 ESP Fit Center 1606 is at -5.196724 2.506445 -0.388287 ESP Fit Center 1607 is at -5.301452 2.098555 -0.388287 ESP Fit Center 1608 is at -5.301452 1.677436 -0.388287 ESP Fit Center 1609 is at -5.196724 1.269546 -0.388287 ESP Fit Center 1610 is at -3.214700 3.455457 -0.823103 ESP Fit Center 1611 is at -3.634700 3.510751 -0.823103 ESP Fit Center 1612 is at -4.054700 3.455457 -0.823103 ESP Fit Center 1613 is at -4.446077 3.293343 -0.823103 ESP Fit Center 1614 is at -4.782161 3.035457 -0.823103 ESP Fit Center 1615 is at -5.040047 2.699373 -0.823103 ESP Fit Center 1616 is at -5.202161 2.307995 -0.823103 ESP Fit Center 1617 is at -5.257455 1.887995 -0.823103 ESP Fit Center 1618 is at -5.202161 1.467995 -0.823103 ESP Fit Center 1619 is at -5.040047 1.076618 -0.823103 ESP Fit Center 1620 is at -3.103157 3.242345 -1.228287 ESP Fit Center 1621 is at -3.525973 3.338850 -1.228287 ESP Fit Center 1622 is at -3.958450 3.306440 -1.228287 ESP Fit Center 1623 is at -4.362161 3.147995 -1.228287 ESP Fit Center 1624 is at -4.701233 2.877594 -1.228287 ESP Fit Center 1625 is at -4.945540 2.519263 -1.228287 ESP Fit Center 1626 is at -5.073372 2.104840 -1.228287 ESP Fit Center 1627 is at -5.073372 1.671150 -1.228287 ESP Fit Center 1628 is at -4.945540 1.256728 -1.228287 ESP Fit Center 1629 is at -2.756802 2.688305 -1.576227 ESP Fit Center 1630 is at -3.105189 2.951395 -1.576227 ESP Fit Center 1631 is at -3.525090 3.070867 -1.576227 ESP Fit Center 1632 is at -3.959795 3.030586 -1.576227 ESP Fit Center 1633 is at -4.350593 2.835992 -1.576227 ESP Fit Center 1634 is at -4.644706 2.513365 -1.576227 ESP Fit Center 1635 is at -4.802412 2.106279 -1.576227 ESP Fit Center 1636 is at -4.802412 1.669712 -1.576227 ESP Fit Center 1637 is at -4.644706 1.262626 -1.576227 ESP Fit Center 1638 is at -2.794700 1.887995 -1.843210 ESP Fit Center 1639 is at -2.907238 2.307995 -1.843210 ESP Fit Center 1640 is at -3.214700 2.615457 -1.843210 ESP Fit Center 1641 is at -3.634700 2.727995 -1.843210 ESP Fit Center 1642 is at -4.054700 2.615457 -1.843210 ESP Fit Center 1643 is at -4.362161 2.307995 -1.843210 ESP Fit Center 1644 is at -4.474700 1.887995 -1.843210 ESP Fit Center 1645 is at -4.362161 1.467995 -1.843210 ESP Fit Center 1646 is at -4.054700 1.160534 -1.843210 ESP Fit Center 1647 is at -3.634700 1.047995 -1.843210 ESP Fit Center 1648 is at -2.907238 1.467995 -1.843210 ESP Fit Center 1649 is at -3.199884 1.887995 -2.011043 ESP Fit Center 1650 is at -3.417292 2.264557 -2.011043 ESP Fit Center 1651 is at -3.852108 2.264557 -2.011043 ESP Fit Center 1652 is at -4.069516 1.887995 -2.011043 ESP Fit Center 1653 is at -3.852108 1.511434 -2.011043 ESP Fit Center 1654 is at -3.417292 1.511434 -2.011043 ESP Fit Center 1655 is at -3.634700 1.887995 -2.068287 ESP Fit Center 1656 is at 2.856856 0.281605 3.053368 ESP Fit Center 1657 is at 3.273612 0.281605 3.053368 ESP Fit Center 1658 is at 2.959957 -0.075720 2.813414 ESP Fit Center 1659 is at 3.379104 -0.047050 2.813414 ESP Fit Center 1660 is at 3.774972 0.093642 2.813414 ESP Fit Center 1661 is at 4.118202 0.335920 2.813414 ESP Fit Center 1662 is at 3.384488 -0.347202 2.517597 ESP Fit Center 1663 is at 3.793430 -0.224773 2.517597 ESP Fit Center 1664 is at 4.163114 -0.011335 2.517597 ESP Fit Center 1665 is at 4.708184 0.638254 2.517597 ESP Fit Center 1666 is at 4.854184 1.039385 2.517597 ESP Fit Center 1667 is at 5.143695 1.463374 2.174907 ESP Fit Center 1668 is at 5.101149 1.881765 2.174907 ESP Fit Center 1669 is at 1.488185 2.817226 2.174907 ESP Fit Center 1670 is at 3.787095 -0.485707 2.174907 ESP Fit Center 1671 is at 5.279741 1.890185 1.795755 ESP Fit Center 1672 is at 5.158947 2.301570 1.795755 ESP Fit Center 1673 is at 4.962482 2.682661 1.795755 ESP Fit Center 1674 is at 4.697444 3.019683 1.795755 ESP Fit Center 1675 is at 2.327610 3.594599 1.795755 ESP Fit Center 1676 is at 1.937603 3.416488 1.795755 ESP Fit Center 1677 is at 1.588352 3.167787 1.795755 ESP Fit Center 1678 is at 1.292478 2.857485 1.795755 ESP Fit Center 1679 is at 5.390790 1.885400 1.391663 ESP Fit Center 1680 is at 5.278062 2.293862 1.391663 ESP Fit Center 1681 is at 5.094211 2.675631 1.391663 ESP Fit Center 1682 is at 4.845148 3.018437 1.391663 ESP Fit Center 1683 is at 4.538876 3.311263 1.391663 ESP Fit Center 1684 is at 4.185241 3.544695 1.391663 ESP Fit Center 1685 is at 3.795608 3.711233 1.391663 ESP Fit Center 1686 is at 3.382500 3.805522 1.391663 ESP Fit Center 1687 is at 2.959195 3.824533 1.391663 ESP Fit Center 1688 is at 2.539297 3.767654 1.391663 ESP Fit Center 1689 is at 2.136304 3.636713 1.391663 ESP Fit Center 1690 is at 1.763168 3.435920 1.391663 ESP Fit Center 1691 is at 1.431881 3.171727 1.391663 ESP Fit Center 1692 is at 5.320497 2.284222 0.974907 ESP Fit Center 1693 is at 5.143695 2.663374 0.974907 ESP Fit Center 1694 is at 4.903741 3.006064 0.974907 ESP Fit Center 1695 is at 4.607925 3.301881 0.974907 ESP Fit Center 1696 is at 1.522544 3.301881 0.974907 ESP Fit Center 1697 is at 5.278062 2.293862 0.558151 ESP Fit Center 1698 is at 5.094211 2.675631 0.558151 ESP Fit Center 1699 is at 4.845148 3.018437 0.558151 ESP Fit Center 1700 is at 5.158947 2.301570 0.154059 ESP Fit Center 1701 is at 4.962482 2.682661 0.154059 ESP Fit Center 1702 is at 4.975252 2.283027 -0.225093 ESP Fit Center 1703 is at 4.854184 1.887363 -0.567783 ESP Fit Center 1704 is at 4.265234 1.463374 -1.103554 ESP Fit Center 1705 is at 3.886083 1.463374 -1.280355 ESP Fit Center 1706 is at 3.151754 1.865574 3.893835 ESP Fit Center 1707 is at 3.578994 1.865574 3.845697 ESP Fit Center 1708 is at 3.365374 2.235575 3.845697 ESP Fit Center 1709 is at 2.938134 2.235575 3.845697 ESP Fit Center 1710 is at 2.724514 1.865574 3.845697 ESP Fit Center 1711 is at 2.938134 1.495573 3.845697 ESP Fit Center 1712 is at 3.365374 1.495573 3.845697 ESP Fit Center 1713 is at 3.984811 1.865574 3.703696 ESP Fit Center 1714 is at 3.873202 2.282103 3.703696 ESP Fit Center 1715 is at 3.568282 2.587023 3.703696 ESP Fit Center 1716 is at 3.151754 2.698631 3.703696 ESP Fit Center 1717 is at 2.735226 2.587023 3.703696 ESP Fit Center 1718 is at 2.430306 2.282103 3.703696 ESP Fit Center 1719 is at 2.318697 1.865574 3.703696 ESP Fit Center 1720 is at 2.430306 1.449046 3.703696 ESP Fit Center 1721 is at 2.735226 1.144126 3.703696 ESP Fit Center 1722 is at 3.151754 1.032517 3.703696 ESP Fit Center 1723 is at 3.568282 1.144126 3.703696 ESP Fit Center 1724 is at 3.873202 1.449046 3.703696 ESP Fit Center 1725 is at 4.348855 1.865574 3.474952 ESP Fit Center 1726 is at 4.276661 2.275007 3.474952 ESP Fit Center 1727 is at 4.068786 2.635056 3.474952 ESP Fit Center 1728 is at 3.750304 2.902294 3.474952 ESP Fit Center 1729 is at 3.359628 3.044488 3.474952 ESP Fit Center 1730 is at 2.943880 3.044488 3.474952 ESP Fit Center 1731 is at 2.553204 2.902294 3.474952 ESP Fit Center 1732 is at 2.234722 2.635056 3.474952 ESP Fit Center 1733 is at 2.026848 2.275007 3.474952 ESP Fit Center 1734 is at 1.954654 1.865574 3.474952 ESP Fit Center 1735 is at 2.026848 1.456142 3.474952 ESP Fit Center 1736 is at 2.234722 1.096093 3.474952 ESP Fit Center 1737 is at 2.553204 0.828855 3.474952 ESP Fit Center 1738 is at 2.943880 0.686660 3.474952 ESP Fit Center 1739 is at 3.359628 0.686660 3.474952 ESP Fit Center 1740 is at 3.750304 0.828855 3.474952 ESP Fit Center 1741 is at 4.068786 1.096093 3.474952 ESP Fit Center 1742 is at 4.276661 1.456142 3.474952 ESP Fit Center 1743 is at 4.652871 1.865574 3.170936 ESP Fit Center 1744 is at 4.592065 2.288488 3.170936 ESP Fit Center 1745 is at 4.414574 2.677139 3.170936 ESP Fit Center 1746 is at 4.134776 3.000042 3.170936 ESP Fit Center 1747 is at 3.775340 3.231038 3.170936 ESP Fit Center 1748 is at 3.365385 3.351411 3.170936 ESP Fit Center 1749 is at 2.938123 3.351411 3.170936 ESP Fit Center 1750 is at 2.528168 3.231038 3.170936 ESP Fit Center 1751 is at 2.168732 3.000042 3.170936 ESP Fit Center 1752 is at 1.888935 2.677139 3.170936 ESP Fit Center 1753 is at 1.711443 2.288488 3.170936 ESP Fit Center 1754 is at 1.650638 1.865574 3.170936 ESP Fit Center 1755 is at 1.711443 1.442661 3.170936 ESP Fit Center 1756 is at 1.888935 1.054009 3.170936 ESP Fit Center 1757 is at 2.168732 0.731106 3.170936 ESP Fit Center 1758 is at 2.528168 0.500111 3.170936 ESP Fit Center 1759 is at 2.938123 0.379737 3.170936 ESP Fit Center 1760 is at 3.365385 0.379737 3.170936 ESP Fit Center 1761 is at 3.775340 0.500111 3.170936 ESP Fit Center 1762 is at 4.134776 0.731106 3.170936 ESP Fit Center 1763 is at 4.414574 1.054009 3.170936 ESP Fit Center 1764 is at 4.592065 1.442661 3.170936 ESP Fit Center 1765 is at 4.881614 1.865574 2.806892 ESP Fit Center 1766 is at 4.831348 2.279557 2.806892 ESP Fit Center 1767 is at 4.683469 2.669480 2.806892 ESP Fit Center 1768 is at 4.446573 3.012684 2.806892 ESP Fit Center 1769 is at 4.134427 3.289221 2.806892 ESP Fit Center 1770 is at 3.765171 3.483022 2.806892 ESP Fit Center 1771 is at 3.360266 3.582822 2.806892 ESP Fit Center 1772 is at 2.943242 3.582822 2.806892 ESP Fit Center 1773 is at 2.538337 3.483022 2.806892 ESP Fit Center 1774 is at 2.169081 3.289221 2.806892 ESP Fit Center 1775 is at 1.856935 3.012684 2.806892 ESP Fit Center 1776 is at 1.620039 2.669480 2.806892 ESP Fit Center 1777 is at 1.472160 2.279557 2.806892 ESP Fit Center 1778 is at 4.446573 0.718465 2.806892 ESP Fit Center 1779 is at 4.683469 1.061668 2.806892 ESP Fit Center 1780 is at 4.831348 1.451592 2.806892 ESP Fit Center 1781 is at 5.023616 1.865574 2.401076 ESP Fit Center 1782 is at 4.976684 2.282103 2.401076 ESP Fit Center 1783 is at 4.838243 2.677745 2.401076 ESP Fit Center 1784 is at 4.615234 3.032661 2.401076 ESP Fit Center 1785 is at 4.318841 3.329055 2.401076 ESP Fit Center 1786 is at 3.963924 3.552063 2.401076 ESP Fit Center 1787 is at 3.568282 3.690504 2.401076 ESP Fit Center 1788 is at 3.151754 3.737436 2.401076 ESP Fit Center 1789 is at 2.735226 3.690504 2.401076 ESP Fit Center 1790 is at 2.339584 3.552063 2.401076 ESP Fit Center 1791 is at 1.984667 3.329055 2.401076 ESP Fit Center 1792 is at 1.688274 3.032661 2.401076 ESP Fit Center 1793 is at 1.465265 2.677745 2.401076 ESP Fit Center 1794 is at 4.894299 2.671761 1.973835 ESP Fit Center 1795 is at 4.680253 3.027509 1.973835 ESP Fit Center 1796 is at 4.394736 3.328925 1.973835 ESP Fit Center 1797 is at 4.051098 3.561917 1.973835 ESP Fit Center 1798 is at 3.665408 3.715590 1.973835 ESP Fit Center 1799 is at 3.255701 3.782758 1.973835 ESP Fit Center 1800 is at 2.841133 3.760281 1.973835 ESP Fit Center 1801 is at 2.441089 3.649210 1.973835 ESP Fit Center 1802 is at 2.074275 3.454737 1.973835 ESP Fit Center 1803 is at 4.026108 3.690438 1.085288 ESP Fit Center 1804 is at 3.656852 3.884238 1.085288 ESP Fit Center 1805 is at 3.251947 3.984038 1.085288 ESP Fit Center 1806 is at 2.834924 3.984038 1.085288 ESP Fit Center 1807 is at 2.430018 3.884238 1.085288 ESP Fit Center 1808 is at 2.060763 3.690438 1.085288 ESP Fit Center 1809 is at 4.506916 3.433877 0.679472 ESP Fit Center 1810 is at 4.210522 3.730271 0.679472 ESP Fit Center 1811 is at 3.855606 3.953280 0.679472 ESP Fit Center 1812 is at 3.459964 4.091721 0.679472 ESP Fit Center 1813 is at 3.043435 4.138652 0.679472 ESP Fit Center 1814 is at 2.626907 4.091721 0.679472 ESP Fit Center 1815 is at 2.231265 3.953280 0.679472 ESP Fit Center 1816 is at 1.876349 3.730271 0.679472 ESP Fit Center 1817 is at 1.579955 3.433877 0.679472 ESP Fit Center 1818 is at 4.785980 3.072978 0.252231 ESP Fit Center 1819 is at 4.571934 3.428725 0.252231 ESP Fit Center 1820 is at 4.286417 3.730142 0.252231 ESP Fit Center 1821 is at 3.942779 3.963134 0.252231 ESP Fit Center 1822 is at 3.557090 4.116807 0.252231 ESP Fit Center 1823 is at 3.147382 4.183975 0.252231 ESP Fit Center 1824 is at 2.732814 4.161498 0.252231 ESP Fit Center 1825 is at 2.332770 4.050426 0.252231 ESP Fit Center 1826 is at 1.965956 3.855954 0.252231 ESP Fit Center 1827 is at 1.649524 3.587174 0.252231 ESP Fit Center 1828 is at 1.398269 3.256654 0.252231 ESP Fit Center 1829 is at 4.868365 2.683319 -0.175009 ESP Fit Center 1830 is at 4.729924 3.078961 -0.175009 ESP Fit Center 1831 is at 4.506916 3.433877 -0.175009 ESP Fit Center 1832 is at 4.210522 3.730271 -0.175009 ESP Fit Center 1833 is at 3.855606 3.953280 -0.175009 ESP Fit Center 1834 is at 3.459964 4.091721 -0.175009 ESP Fit Center 1835 is at 3.043435 4.138652 -0.175009 ESP Fit Center 1836 is at 2.626907 4.091721 -0.175009 ESP Fit Center 1837 is at 2.231265 3.953280 -0.175009 ESP Fit Center 1838 is at 1.876349 3.730271 -0.175009 ESP Fit Center 1839 is at 1.579955 3.433877 -0.175009 ESP Fit Center 1840 is at 4.773295 2.266791 -0.580825 ESP Fit Center 1841 is at 4.723029 2.680773 -0.580825 ESP Fit Center 1842 is at 4.575150 3.070697 -0.580825 ESP Fit Center 1843 is at 4.338254 3.413900 -0.580825 ESP Fit Center 1844 is at 4.026108 3.690438 -0.580825 ESP Fit Center 1845 is at 3.656852 3.884238 -0.580825 ESP Fit Center 1846 is at 3.251947 3.984038 -0.580825 ESP Fit Center 1847 is at 2.834924 3.984038 -0.580825 ESP Fit Center 1848 is at 2.430018 3.884238 -0.580825 ESP Fit Center 1849 is at 2.060763 3.690438 -0.580825 ESP Fit Center 1850 is at 1.748616 3.413900 -0.580825 ESP Fit Center 1851 is at 4.544552 2.266791 -0.944869 ESP Fit Center 1852 is at 4.483746 2.689704 -0.944869 ESP Fit Center 1853 is at 4.306255 3.078355 -0.944869 ESP Fit Center 1854 is at 4.026457 3.401259 -0.944869 ESP Fit Center 1855 is at 3.667022 3.632254 -0.944869 ESP Fit Center 1856 is at 3.257066 3.752628 -0.944869 ESP Fit Center 1857 is at 2.829804 3.752628 -0.944869 ESP Fit Center 1858 is at 2.419849 3.632254 -0.944869 ESP Fit Center 1859 is at 2.060413 3.401259 -0.944869 ESP Fit Center 1860 is at 1.780616 3.078355 -0.944869 ESP Fit Center 1861 is at 4.483746 1.843877 -0.944869 ESP Fit Center 1862 is at 4.240536 2.266791 -1.248885 ESP Fit Center 1863 is at 4.168342 2.676223 -1.248885 ESP Fit Center 1864 is at 3.960467 3.036272 -1.248885 ESP Fit Center 1865 is at 3.641985 3.303510 -1.248885 ESP Fit Center 1866 is at 3.251310 3.445704 -1.248885 ESP Fit Center 1867 is at 2.835561 3.445704 -1.248885 ESP Fit Center 1868 is at 2.444885 3.303510 -1.248885 ESP Fit Center 1869 is at 4.168342 1.857358 -1.248885 ESP Fit Center 1870 is at 3.876492 2.266791 -1.477629 ESP Fit Center 1871 is at 3.764884 2.683319 -1.477629 ESP Fit Center 1872 is at 3.459964 2.988239 -1.477629 ESP Fit Center 1873 is at 3.043435 3.099847 -1.477629 ESP Fit Center 1874 is at 2.626907 2.988239 -1.477629 ESP Fit Center 1875 is at 3.764884 1.850262 -1.477629 ESP Fit Center 1876 is at 3.470675 2.266791 -1.619630 ESP Fit Center 1877 is at 3.257055 2.636792 -1.619630 ESP Fit Center 1878 is at 4.330239 0.100513 2.500473 ESP Fit Center 1879 is at 4.635159 0.405433 2.500473 ESP Fit Center 1880 is at 5.110811 0.821961 2.271730 ESP Fit Center 1881 is at 4.121585 -0.356952 2.271730 ESP Fit Center 1882 is at 4.512261 -0.214758 2.271730 ESP Fit Center 1883 is at 4.830743 0.052480 2.271730 ESP Fit Center 1884 is at 5.038617 0.412529 2.271730 ESP Fit Center 1885 is at 5.414827 0.821961 1.967714 ESP Fit Center 1886 is at 5.354022 1.244875 1.967714 ESP Fit Center 1887 is at 4.127342 -0.663876 1.967714 ESP Fit Center 1888 is at 4.537297 -0.543502 1.967714 ESP Fit Center 1889 is at 4.896733 -0.312507 1.967714 ESP Fit Center 1890 is at 5.176530 0.010397 1.967714 ESP Fit Center 1891 is at 5.354022 0.399048 1.967714 ESP Fit Center 1892 is at 5.643571 0.821961 1.603670 ESP Fit Center 1893 is at 5.593305 1.235944 1.603670 ESP Fit Center 1894 is at 5.445426 1.625868 1.603670 ESP Fit Center 1895 is at 4.122223 -0.895286 1.603670 ESP Fit Center 1896 is at 4.527128 -0.795486 1.603670 ESP Fit Center 1897 is at 4.896384 -0.601686 1.603670 ESP Fit Center 1898 is at 5.208530 -0.325148 1.603670 ESP Fit Center 1899 is at 5.445426 0.018055 1.603670 ESP Fit Center 1900 is at 5.593305 0.407979 1.603670 ESP Fit Center 1901 is at 5.785572 0.821961 1.197853 ESP Fit Center 1902 is at 5.738641 1.238490 1.197853 ESP Fit Center 1903 is at 5.600200 1.634132 1.197853 ESP Fit Center 1904 is at 4.330239 -1.002969 1.197853 ESP Fit Center 1905 is at 4.725881 -0.864528 1.197853 ESP Fit Center 1906 is at 5.080798 -0.641519 1.197853 ESP Fit Center 1907 is at 5.377191 -0.345125 1.197853 ESP Fit Center 1908 is at 5.600200 0.009791 1.197853 ESP Fit Center 1909 is at 5.738641 0.405433 1.197853 ESP Fit Center 1910 is at 5.833711 0.821961 0.770613 ESP Fit Center 1911 is at 5.788822 1.234705 0.770613 ESP Fit Center 1912 is at 5.656256 1.628149 0.770613 ESP Fit Center 1913 is at 5.442210 1.983896 0.770613 ESP Fit Center 1914 is at 4.427365 -1.028055 0.770613 ESP Fit Center 1915 is at 4.813055 -0.874382 0.770613 ESP Fit Center 1916 is at 5.156693 -0.641390 0.770613 ESP Fit Center 1917 is at 5.442210 -0.339973 0.770613 ESP Fit Center 1918 is at 5.656256 0.015774 0.770613 ESP Fit Center 1919 is at 5.788822 0.409218 0.770613 ESP Fit Center 1920 is at 5.785572 0.821961 0.343373 ESP Fit Center 1921 is at 5.738641 1.238490 0.343373 ESP Fit Center 1922 is at 5.600200 1.634132 0.343373 ESP Fit Center 1923 is at 5.377191 1.989048 0.343373 ESP Fit Center 1924 is at 4.725881 -0.864528 0.343373 ESP Fit Center 1925 is at 5.080798 -0.641519 0.343373 ESP Fit Center 1926 is at 5.377191 -0.345125 0.343373 ESP Fit Center 1927 is at 5.600200 0.009791 0.343373 ESP Fit Center 1928 is at 5.738641 0.405433 0.343373 ESP Fit Center 1929 is at 5.643571 0.821961 -0.062444 ESP Fit Center 1930 is at 5.593305 1.235944 -0.062444 ESP Fit Center 1931 is at 5.445426 1.625868 -0.062444 ESP Fit Center 1932 is at 5.208530 1.969071 -0.062444 ESP Fit Center 1933 is at 4.527128 -0.795486 -0.062444 ESP Fit Center 1934 is at 4.896384 -0.601686 -0.062444 ESP Fit Center 1935 is at 5.208530 -0.325148 -0.062444 ESP Fit Center 1936 is at 5.445426 0.018055 -0.062444 ESP Fit Center 1937 is at 5.593305 0.407979 -0.062444 ESP Fit Center 1938 is at 5.414827 0.821961 -0.426487 ESP Fit Center 1939 is at 5.354022 1.244875 -0.426487 ESP Fit Center 1940 is at 5.176530 1.633526 -0.426487 ESP Fit Center 1941 is at 4.537297 -0.543502 -0.426487 ESP Fit Center 1942 is at 4.896733 -0.312507 -0.426487 ESP Fit Center 1943 is at 5.176530 0.010397 -0.426487 ESP Fit Center 1944 is at 5.354022 0.399048 -0.426487 ESP Fit Center 1945 is at 5.110811 0.821961 -0.730503 ESP Fit Center 1946 is at 5.038617 1.231394 -0.730503 ESP Fit Center 1947 is at 4.830743 1.591443 -0.730503 ESP Fit Center 1948 is at 4.512261 -0.214758 -0.730503 ESP Fit Center 1949 is at 4.830743 0.052480 -0.730503 ESP Fit Center 1950 is at 5.038617 0.412529 -0.730503 ESP Fit Center 1951 is at 4.746768 0.821961 -0.959247 ESP Fit Center 1952 is at 4.635159 1.238490 -0.959247 ESP Fit Center 1953 is at 4.330239 0.100513 -0.959247 ESP Fit Center 1954 is at 4.635159 0.405433 -0.959247 ESP Fit Center 1955 is at 4.340951 0.821961 -1.101248 ESP Fit Center 1956 is at 1.859162 0.724294 3.173581 ESP Fit Center 1957 is at 1.653363 1.080749 3.135441 ESP Fit Center 1958 is at 1.447563 0.724294 3.135441 ESP Fit Center 1959 is at 1.653363 0.367839 3.135441 ESP Fit Center 1960 is at 2.064962 0.367839 3.135441 ESP Fit Center 1961 is at 1.454572 1.425066 3.022319 ESP Fit Center 1962 is at 1.158391 1.128885 3.022319 ESP Fit Center 1963 is at 1.049981 0.724294 3.022319 ESP Fit Center 1964 is at 1.158391 0.319704 3.022319 ESP Fit Center 1965 is at 1.454572 0.023523 3.022319 ESP Fit Center 1966 is at 1.859162 -0.084887 3.022319 ESP Fit Center 1967 is at 2.263753 0.023523 3.022319 ESP Fit Center 1968 is at 1.148531 1.665323 2.838067 ESP Fit Center 1969 is at 0.856580 1.345067 2.838067 ESP Fit Center 1970 is at 0.700033 0.940973 2.838067 ESP Fit Center 1971 is at 0.700033 0.507615 2.838067 ESP Fit Center 1972 is at 0.856580 0.103521 2.838067 ESP Fit Center 1973 is at 1.148531 -0.216734 2.838067 ESP Fit Center 1974 is at 1.536457 -0.409898 2.838067 ESP Fit Center 1975 is at 1.967966 -0.449883 2.838067 ESP Fit Center 1976 is at 2.384781 -0.331289 2.838067 ESP Fit Center 1977 is at 2.730608 -0.070133 2.838067 ESP Fit Center 1978 is at 1.232269 2.097000 2.588961 ESP Fit Center 1979 is at 0.870926 1.864780 2.588961 ESP Fit Center 1980 is at 0.589645 1.540164 2.588961 ESP Fit Center 1981 is at 0.411212 1.149451 2.588961 ESP Fit Center 1982 is at 0.350084 0.724294 2.588961 ESP Fit Center 1983 is at 0.411212 0.299138 2.588961 ESP Fit Center 1984 is at 0.589645 -0.091575 2.588961 ESP Fit Center 1985 is at 0.870926 -0.416191 2.588961 ESP Fit Center 1986 is at 1.232269 -0.648412 2.588961 ESP Fit Center 1987 is at 2.847398 -0.416191 2.588961 ESP Fit Center 1988 is at 0.965383 2.272365 2.283483 ESP Fit Center 1989 is at 0.179407 1.335675 2.283483 ESP Fit Center 1990 is at 0.083691 0.931817 2.283483 ESP Fit Center 1991 is at 0.083691 0.516771 2.283483 ESP Fit Center 1992 is at 0.179407 0.112913 2.283483 ESP Fit Center 1993 is at 0.365679 -0.257985 2.283483 ESP Fit Center 1994 is at 0.632465 -0.575929 2.283483 ESP Fit Center 1995 is at 0.965383 -0.823777 2.283483 ESP Fit Center 1996 is at 0.810998 -1.009655 2.182292 ESP Fit Center 1997 is at 4.172535 0.026453 -1.248838 ESP Fit Center 1998 is at 4.141671 0.438308 -1.248838 ESP Fit Center 1999 is at 4.049768 0.840962 -1.248838 ESP Fit Center 2000 is at 4.028935 0.026453 -1.633844 ESP Fit Center 2001 is at 3.996682 0.436271 -1.633844 ESP Fit Center 2002 is at 3.900716 0.835998 -1.633844 ESP Fit Center 2003 is at 0.599651 -2.465068 -1.633844 ESP Fit Center 2004 is at 3.832005 0.026453 -1.994494 ESP Fit Center 2005 is at 3.797155 0.435910 -1.994494 ESP Fit Center 2006 is at 0.318437 -2.136936 -1.994494 ESP Fit Center 2007 is at 0.699741 -2.290157 -1.994494 ESP Fit Center 2008 is at 3.585754 0.026453 -2.323447 ESP Fit Center 2009 is at -0.679198 0.639661 -2.323447 ESP Fit Center 2010 is at -0.016148 -1.618480 -2.323447 ESP Fit Center 2011 is at 0.320916 -1.858502 -2.323447 ESP Fit Center 2012 is at 0.697313 -2.030396 -2.323447 ESP Fit Center 2013 is at 1.099439 -2.127951 -2.323447 ESP Fit Center 2014 is at 3.546421 -0.385463 -2.323447 ESP Fit Center 2015 is at -0.429518 0.446128 -2.614007 ESP Fit Center 2016 is at -0.476804 0.026453 -2.614007 ESP Fit Center 2017 is at -0.429518 -0.393221 -2.614007 ESP Fit Center 2018 is at -0.290031 -0.791851 -2.614007 ESP Fit Center 2019 is at -0.065338 -1.149448 -2.614007 ESP Fit Center 2020 is at 0.233294 -1.448080 -2.614007 ESP Fit Center 2021 is at 0.590891 -1.672773 -2.614007 ESP Fit Center 2022 is at 0.989521 -1.812260 -2.614007 ESP Fit Center 2023 is at 1.409195 -1.859546 -2.614007 ESP Fit Center 2024 is at 3.247908 -0.393221 -2.614007 ESP Fit Center 2025 is at -0.133348 -0.185564 -2.860259 ESP Fit Center 2026 is at -0.018945 -0.593875 -2.860259 ESP Fit Center 2027 is at 0.201377 -0.956179 -2.860259 ESP Fit Center 2028 is at 0.511278 -1.245606 -2.860259 ESP Fit Center 2029 is at 0.887772 -1.440690 -2.860259 ESP Fit Center 2030 is at 1.302939 -1.526962 -2.860259 ESP Fit Center 2031 is at 1.725985 -1.498025 -2.860259 ESP Fit Center 2032 is at 2.125537 -1.356024 -2.860259 ESP Fit Center 2033 is at 2.471962 -1.111492 -2.860259 ESP Fit Center 2034 is at 2.739565 -0.782563 -2.860259 ESP Fit Center 2035 is at 2.908501 -0.393632 -2.860259 ESP Fit Center 2036 is at 0.284951 -0.382738 -3.057189 ESP Fit Center 2037 is at 0.492703 -0.742575 -3.057189 ESP Fit Center 2038 is at 0.810998 -1.009655 -3.057189 ESP Fit Center 2039 is at 1.201443 -1.151766 -3.057189 ESP Fit Center 2040 is at 1.616947 -1.151766 -3.057189 ESP Fit Center 2041 is at 2.007393 -1.009655 -3.057189 ESP Fit Center 2042 is at 2.325687 -0.742575 -3.057189 ESP Fit Center 2043 is at 1.003500 -0.676231 -3.200788 ESP Fit Center 2044 is at 1.409195 -0.784936 -3.200788 ESP Fit Center 2045 is at 1.814890 -0.676231 -3.200788 ESP Fit Center 2046 is at -0.036446 -0.603484 2.311904 ESP Fit Center 2047 is at 0.380310 -0.603484 2.275443 ESP Fit Center 2048 is at 0.171932 -0.242563 2.275443 ESP Fit Center 2049 is at -0.244823 -0.242563 2.275443 ESP Fit Center 2050 is at -0.453201 -0.603484 2.275443 ESP Fit Center 2051 is at -0.244823 -0.964405 2.275443 ESP Fit Center 2052 is at 0.171932 -0.964405 2.275443 ESP Fit Center 2053 is at -0.036446 0.217364 2.167166 ESP Fit Center 2054 is at -0.446870 -1.314360 2.167166 ESP Fit Center 2055 is at -0.036446 -1.424333 2.167166 ESP Fit Center 2056 is at 0.373979 -1.314360 2.167166 ESP Fit Center 2057 is at 0.674430 -1.013908 2.167166 ESP Fit Center 2058 is at -0.636446 -1.642715 1.990365 ESP Fit Center 2059 is at -0.244823 -1.785254 1.990365 ESP Fit Center 2060 is at 0.171932 -1.785254 1.990365 ESP Fit Center 2061 is at 0.563554 -1.642715 1.990365 ESP Fit Center 2062 is at 0.277424 -2.113908 1.750411 ESP Fit Center 2063 is at -0.141718 -2.679278 -1.288096 ESP Fit Center 2064 is at 0.278291 -2.657977 -1.288096 ESP Fit Center 2065 is at -0.143345 -2.438881 -1.630786 ESP Fit Center 2066 is at 0.282808 -2.414060 -1.630786 ESP Fit Center 2067 is at -0.553061 -2.057101 -1.926603 ESP Fit Center 2068 is at -0.141722 -2.142578 -1.926603 ESP Fit Center 2069 is at -0.955699 -1.374829 -2.166557 ESP Fit Center 2070 is at -0.636446 -1.642715 -2.166557 ESP Fit Center 2071 is at -0.244823 -1.785254 -2.166557 ESP Fit Center 2072 is at -0.857294 -0.603484 -2.343358 ESP Fit Center 2073 is at -0.747321 -1.013908 -2.343358 ESP Fit Center 2074 is at -0.446870 -1.314360 -2.343358 ESP Fit Center 2075 is at 2.101259 3.064893 -1.388082 ESP Fit Center 2076 is at 1.681540 3.125239 -1.388082 ESP Fit Center 2077 is at 3.805856 0.897321 -1.801444 ESP Fit Center 2078 is at 3.765549 1.319435 -1.801444 ESP Fit Center 2079 is at 3.646085 1.726293 -1.801444 ESP Fit Center 2080 is at 3.451781 2.103190 -1.801444 ESP Fit Center 2081 is at 3.189660 2.436504 -1.801444 ESP Fit Center 2082 is at 2.869196 2.714187 -1.801444 ESP Fit Center 2083 is at 2.501972 2.926205 -1.801444 ESP Fit Center 2084 is at 2.101259 3.064893 -1.801444 ESP Fit Center 2085 is at 1.681540 3.125239 -1.801444 ESP Fit Center 2086 is at 3.729901 0.897321 -2.207768 ESP Fit Center 2087 is at 3.688503 1.317641 -2.207768 ESP Fit Center 2088 is at 3.565900 1.721808 -2.207768 ESP Fit Center 2089 is at 3.366804 2.094291 -2.207768 ESP Fit Center 2090 is at 3.098866 2.420775 -2.207768 ESP Fit Center 2091 is at 2.772382 2.688713 -2.207768 ESP Fit Center 2092 is at 2.399899 2.887809 -2.207768 ESP Fit Center 2093 is at 1.995732 3.010412 -2.207768 ESP Fit Center 2094 is at 1.575412 3.051810 -2.207768 ESP Fit Center 2095 is at 1.155092 3.010412 -2.207768 ESP Fit Center 2096 is at 3.688503 0.477001 -2.207768 ESP Fit Center 2097 is at 3.580577 0.897321 -2.593217 ESP Fit Center 2098 is at 3.536760 1.314218 -2.593217 ESP Fit Center 2099 is at 3.407222 1.712895 -2.593217 ESP Fit Center 2100 is at 3.197625 2.075928 -2.593217 ESP Fit Center 2101 is at 2.917129 2.387449 -2.593217 ESP Fit Center 2102 is at 2.577994 2.633845 -2.593217 ESP Fit Center 2103 is at 2.195042 2.804347 -2.593217 ESP Fit Center 2104 is at 1.785008 2.891502 -2.593217 ESP Fit Center 2105 is at 1.365815 2.891502 -2.593217 ESP Fit Center 2106 is at 0.955781 2.804347 -2.593217 ESP Fit Center 2107 is at 0.572829 2.633845 -2.593217 ESP Fit Center 2108 is at -0.256399 1.712895 -2.593217 ESP Fit Center 2109 is at -0.385937 1.314218 -2.593217 ESP Fit Center 2110 is at -0.429754 0.897321 -2.593217 ESP Fit Center 2111 is at 3.407222 0.081746 -2.593217 ESP Fit Center 2112 is at 3.536760 0.480423 -2.593217 ESP Fit Center 2113 is at 3.362970 0.897321 -2.944665 ESP Fit Center 2114 is at 3.314786 1.309560 -2.944665 ESP Fit Center 2115 is at 3.172832 1.699576 -2.944665 ESP Fit Center 2116 is at 2.944761 2.046341 -2.944665 ESP Fit Center 2117 is at 2.642868 2.331163 -2.944665 ESP Fit Center 2118 is at 2.283427 2.538686 -2.944665 ESP Fit Center 2119 is at 1.885818 2.657722 -2.944665 ESP Fit Center 2120 is at 1.471474 2.681855 -2.944665 ESP Fit Center 2121 is at 1.062734 2.609783 -2.944665 ESP Fit Center 2122 is at 0.681632 2.445392 -2.944665 ESP Fit Center 2123 is at 0.348714 2.197544 -2.944665 ESP Fit Center 2124 is at 0.081928 1.879600 -2.944665 ESP Fit Center 2125 is at -0.104344 1.508702 -2.944665 ESP Fit Center 2126 is at -0.200060 1.104844 -2.944665 ESP Fit Center 2127 is at -0.200060 0.689798 -2.944665 ESP Fit Center 2128 is at -0.104344 0.285940 -2.944665 ESP Fit Center 2129 is at 2.944761 -0.251700 -2.944665 ESP Fit Center 2130 is at 3.172832 0.095066 -2.944665 ESP Fit Center 2131 is at 3.314786 0.485081 -2.944665 ESP Fit Center 2132 is at 3.084490 0.897321 -3.250143 ESP Fit Center 2133 is at 3.023362 1.322477 -3.250143 ESP Fit Center 2134 is at 2.844929 1.713190 -3.250143 ESP Fit Center 2135 is at 2.563648 2.037806 -3.250143 ESP Fit Center 2136 is at 2.202305 2.270027 -3.250143 ESP Fit Center 2137 is at 1.790176 2.391039 -3.250143 ESP Fit Center 2138 is at 1.360647 2.391039 -3.250143 ESP Fit Center 2139 is at 0.948518 2.270027 -3.250143 ESP Fit Center 2140 is at 0.587175 2.037806 -3.250143 ESP Fit Center 2141 is at 0.305894 1.713190 -3.250143 ESP Fit Center 2142 is at 0.127462 1.322477 -3.250143 ESP Fit Center 2143 is at 0.066333 0.897321 -3.250143 ESP Fit Center 2144 is at 0.127462 0.472164 -3.250143 ESP Fit Center 2145 is at 0.305894 0.081451 -3.250143 ESP Fit Center 2146 is at 0.587175 -0.243164 -3.250143 ESP Fit Center 2147 is at 0.948518 -0.475385 -3.250143 ESP Fit Center 2148 is at 1.360647 -0.596397 -3.250143 ESP Fit Center 2149 is at 1.790176 -0.596397 -3.250143 ESP Fit Center 2150 is at 2.202305 -0.475385 -3.250143 ESP Fit Center 2151 is at 2.563648 -0.243164 -3.250143 ESP Fit Center 2152 is at 2.844929 0.081451 -3.250143 ESP Fit Center 2153 is at 3.023362 0.472164 -3.250143 ESP Fit Center 2154 is at 2.754620 0.897321 -3.499250 ESP Fit Center 2155 is at 2.674990 1.323300 -3.499250 ESP Fit Center 2156 is at 2.446857 1.691748 -3.499250 ESP Fit Center 2157 is at 2.101030 1.952905 -3.499250 ESP Fit Center 2158 is at 1.684215 2.071499 -3.499250 ESP Fit Center 2159 is at 1.252706 2.031513 -3.499250 ESP Fit Center 2160 is at 0.864780 1.838349 -3.499250 ESP Fit Center 2161 is at 0.572829 1.518094 -3.499250 ESP Fit Center 2162 is at 0.416282 1.114000 -3.499250 ESP Fit Center 2163 is at 0.416282 0.680642 -3.499250 ESP Fit Center 2164 is at 0.572829 0.276548 -3.499250 ESP Fit Center 2165 is at 0.864780 -0.043708 -3.499250 ESP Fit Center 2166 is at 1.252706 -0.236872 -3.499250 ESP Fit Center 2167 is at 1.684215 -0.276857 -3.499250 ESP Fit Center 2168 is at 2.101030 -0.158263 -3.499250 ESP Fit Center 2169 is at 2.446857 0.102893 -3.499250 ESP Fit Center 2170 is at 2.674990 0.471342 -3.499250 ESP Fit Center 2171 is at 2.384593 0.897321 -3.683501 ESP Fit Center 2172 is at 2.276183 1.301911 -3.683501 ESP Fit Center 2173 is at 1.980002 1.598092 -3.683501 ESP Fit Center 2174 is at 1.575412 1.706502 -3.683501 ESP Fit Center 2175 is at 1.170821 1.598092 -3.683501 ESP Fit Center 2176 is at 0.874640 1.301911 -3.683501 ESP Fit Center 2177 is at 0.766230 0.897321 -3.683501 ESP Fit Center 2178 is at 0.874640 0.492730 -3.683501 ESP Fit Center 2179 is at 1.170821 0.196549 -3.683501 ESP Fit Center 2180 is at 1.575412 0.088139 -3.683501 ESP Fit Center 2181 is at 1.980002 0.196549 -3.683501 ESP Fit Center 2182 is at 2.276183 0.492730 -3.683501 ESP Fit Center 2183 is at 1.987010 0.897321 -3.796623 ESP Fit Center 2184 is at 1.781211 1.253776 -3.796623 ESP Fit Center 2185 is at 1.369612 1.253776 -3.796623 ESP Fit Center 2186 is at 1.163813 0.897321 -3.796623 ESP Fit Center 2187 is at 1.369612 0.540866 -3.796623 ESP Fit Center 2188 is at 1.781211 0.540866 -3.796623 ESP Fit Center 2189 is at 1.575412 0.897321 -3.834763 ESP Fit Center 2190 is at 4.523508 -1.231850 0.066748 ESP Fit Center 2191 is at 4.599463 -1.231850 -0.339576 ESP Fit Center 2192 is at 4.559156 -0.809736 -0.339576 ESP Fit Center 2193 is at 4.599463 -1.231850 -0.752939 ESP Fit Center 2194 is at 4.559156 -0.809736 -0.752939 ESP Fit Center 2195 is at 4.439692 -0.402878 -0.752939 ESP Fit Center 2196 is at 4.559156 -1.653965 -0.752939 ESP Fit Center 2197 is at 4.523508 -1.231850 -1.159263 ESP Fit Center 2198 is at 4.482110 -0.811530 -1.159263 ESP Fit Center 2199 is at 4.359507 -0.407363 -1.159263 ESP Fit Center 2200 is at 4.359507 -2.056338 -1.159263 ESP Fit Center 2201 is at 4.482110 -1.652170 -1.159263 ESP Fit Center 2202 is at 4.374184 -1.231850 -1.544711 ESP Fit Center 2203 is at 4.330366 -0.814953 -1.544711 ESP Fit Center 2204 is at 4.200828 -0.416276 -1.544711 ESP Fit Center 2205 is at 3.991232 -2.410457 -1.544711 ESP Fit Center 2206 is at 4.200828 -2.047425 -1.544711 ESP Fit Center 2207 is at 4.330366 -1.648748 -1.544711 ESP Fit Center 2208 is at 4.156577 -1.231850 -1.896159 ESP Fit Center 2209 is at 4.108393 -0.819611 -1.896159 ESP Fit Center 2210 is at 3.966439 -0.429595 -1.896159 ESP Fit Center 2211 is at 1.142321 -2.532073 -1.896159 ESP Fit Center 2212 is at 1.475239 -2.779921 -1.896159 ESP Fit Center 2213 is at 1.856341 -2.944313 -1.896159 ESP Fit Center 2214 is at 2.265081 -3.016385 -1.896159 ESP Fit Center 2215 is at 2.679425 -2.992252 -1.896159 ESP Fit Center 2216 is at 3.077034 -2.873215 -1.896159 ESP Fit Center 2217 is at 3.436474 -2.665692 -1.896159 ESP Fit Center 2218 is at 3.738368 -2.380871 -1.896159 ESP Fit Center 2219 is at 3.966439 -2.034105 -1.896159 ESP Fit Center 2220 is at 4.108393 -1.644090 -1.896159 ESP Fit Center 2221 is at 3.878097 -1.231850 -2.201637 ESP Fit Center 2222 is at 3.816968 -0.806694 -2.201637 ESP Fit Center 2223 is at 1.380782 -2.372336 -2.201637 ESP Fit Center 2224 is at 1.742125 -2.604556 -2.201637 ESP Fit Center 2225 is at 2.154254 -2.725568 -2.201637 ESP Fit Center 2226 is at 2.583783 -2.725568 -2.201637 ESP Fit Center 2227 is at 2.995912 -2.604556 -2.201637 ESP Fit Center 2228 is at 3.357254 -2.372336 -2.201637 ESP Fit Center 2229 is at 3.638536 -2.047720 -2.201637 ESP Fit Center 2230 is at 3.816968 -1.657007 -2.201637 ESP Fit Center 2231 is at 3.548226 -1.231850 -2.450744 ESP Fit Center 2232 is at 3.468597 -0.805871 -2.450744 ESP Fit Center 2233 is at 1.658387 -2.172879 -2.450744 ESP Fit Center 2234 is at 2.046313 -2.366043 -2.450744 ESP Fit Center 2235 is at 2.477822 -2.406028 -2.450744 ESP Fit Center 2236 is at 2.894637 -2.287434 -2.450744 ESP Fit Center 2237 is at 3.240464 -2.026278 -2.450744 ESP Fit Center 2238 is at 3.468597 -1.657829 -2.450744 ESP Fit Center 2239 is at 3.178200 -1.231850 -2.634995 ESP Fit Center 2240 is at 3.069790 -0.827260 -2.634995 ESP Fit Center 2241 is at 1.964428 -1.932622 -2.634995 ESP Fit Center 2242 is at 2.369018 -2.041032 -2.634995 ESP Fit Center 2243 is at 2.773609 -1.932622 -2.634995 ESP Fit Center 2244 is at 3.069790 -1.636441 -2.634995 ESP Fit Center 2245 is at 2.780617 -1.231850 -2.748117 ESP Fit Center 2246 is at 2.163219 -1.588305 -2.748117 ESP Fit Center 2247 is at 2.574818 -1.588305 -2.748117 ESP Fit Center 2248 is at 0.963460 -2.894997 2.233983 ESP Fit Center 2249 is at 1.181750 -3.253961 2.233983 ESP Fit Center 2250 is at 1.488793 -3.540719 2.233983 ESP Fit Center 2251 is at 1.861817 -3.734004 2.233983 ESP Fit Center 2252 is at 2.273156 -3.819481 2.233983 ESP Fit Center 2253 is at 2.692302 -3.790811 2.233983 ESP Fit Center 2254 is at 3.088170 -3.650119 2.233983 ESP Fit Center 2255 is at 3.431401 -3.407841 2.233983 ESP Fit Center 2256 is at 0.552357 -2.066950 1.938167 ESP Fit Center 2257 is at 1.851143 -4.041658 1.938167 ESP Fit Center 2258 is at 2.271533 -4.115784 1.938167 ESP Fit Center 2259 is at 2.697686 -4.090963 1.938167 ESP Fit Center 2260 is at 3.106628 -3.968534 1.938167 ESP Fit Center 2261 is at 3.476313 -3.755096 1.938167 ESP Fit Center 2262 is at 3.786810 -3.462157 1.938167 ESP Fit Center 2263 is at 4.021382 -3.105508 1.938167 ESP Fit Center 2264 is at 4.167382 -2.704376 1.938167 ESP Fit Center 2265 is at 4.456894 -2.280387 1.595477 ESP Fit Center 2266 is at 4.414347 -1.861996 1.595477 ESP Fit Center 2267 is at 1.857461 -4.292498 1.595477 ESP Fit Center 2268 is at 2.273160 -4.356181 1.595477 ESP Fit Center 2269 is at 2.693169 -4.334880 1.595477 ESP Fit Center 2270 is at 3.100293 -4.229469 1.595477 ESP Fit Center 2271 is at 4.592939 -1.853576 1.216325 ESP Fit Center 2272 is at 4.472146 -1.442191 1.216325 ESP Fit Center 2273 is at 4.275680 -1.061101 1.216325 ESP Fit Center 2274 is at 2.057475 -4.512694 1.216325 ESP Fit Center 2275 is at 2.485742 -4.533095 1.216325 ESP Fit Center 2276 is at 2.910131 -4.472077 1.216325 ESP Fit Center 2277 is at 4.591260 -1.449900 0.812232 ESP Fit Center 2278 is at 4.407409 -1.068130 0.812232 ESP Fit Center 2279 is at 2.272393 -4.641546 0.812232 ESP Fit Center 2280 is at 2.695698 -4.622535 0.812232 ESP Fit Center 2281 is at 4.633695 -1.459539 0.395477 ESP Fit Center 2282 is at 4.456894 -1.080387 0.395477 ESP Fit Center 2283 is at 2.378433 -4.680387 0.395477 ESP Fit Center 2284 is at 4.591260 -1.449900 -0.021279 ESP Fit Center 2285 is at 2.272393 -4.641546 -0.021279 ESP Fit Center 2286 is at 2.273160 -4.356181 -0.804523 ESP Fit Center 2287 is at 2.271533 -4.115784 -1.147214 ESP Fit Center 2288 is at 1.861817 -3.734004 -1.443030 ESP Fit Center 2289 is at 2.273156 -3.819481 -1.443030 ESP Fit Center 2290 is at 2.692302 -3.790811 -1.443030 ESP Fit Center 2291 is at 1.459179 -3.051733 -1.682984 ESP Fit Center 2292 is at 1.778433 -3.319618 -1.682984 ESP Fit Center 2293 is at 2.170055 -3.462157 -1.682984 ESP Fit Center 2294 is at 2.586810 -3.462157 -1.682984 ESP Fit Center 2295 is at 2.978433 -3.319618 -1.682984 ESP Fit Center 2296 is at 2.378433 -3.101236 -1.859786 ESP Fit Center 2297 is at 2.458589 -1.897065 3.324974 ESP Fit Center 2298 is at 2.885829 -1.897065 3.276836 ESP Fit Center 2299 is at 2.672209 -1.527064 3.276836 ESP Fit Center 2300 is at 2.244969 -1.527064 3.276836 ESP Fit Center 2301 is at 2.031348 -1.897065 3.276836 ESP Fit Center 2302 is at 2.244969 -2.267066 3.276836 ESP Fit Center 2303 is at 2.672209 -2.267066 3.276836 ESP Fit Center 2304 is at 3.291645 -1.897065 3.134834 ESP Fit Center 2305 is at 3.180037 -1.480536 3.134834 ESP Fit Center 2306 is at 2.875117 -1.175616 3.134834 ESP Fit Center 2307 is at 2.458589 -1.064008 3.134834 ESP Fit Center 2308 is at 2.042060 -1.175616 3.134834 ESP Fit Center 2309 is at 1.737140 -1.480536 3.134834 ESP Fit Center 2310 is at 1.625532 -1.897065 3.134834 ESP Fit Center 2311 is at 1.737140 -2.313593 3.134834 ESP Fit Center 2312 is at 2.042060 -2.618513 3.134834 ESP Fit Center 2313 is at 2.458589 -2.730121 3.134834 ESP Fit Center 2314 is at 2.875117 -2.618513 3.134834 ESP Fit Center 2315 is at 3.180037 -2.313593 3.134834 ESP Fit Center 2316 is at 3.655689 -1.897065 2.906090 ESP Fit Center 2317 is at 3.583495 -1.487632 2.906090 ESP Fit Center 2318 is at 3.375621 -1.127583 2.906090 ESP Fit Center 2319 is at 3.057139 -0.860345 2.906090 ESP Fit Center 2320 is at 2.666463 -0.718151 2.906090 ESP Fit Center 2321 is at 2.250714 -0.718151 2.906090 ESP Fit Center 2322 is at 1.860038 -0.860345 2.906090 ESP Fit Center 2323 is at 1.541557 -1.127583 2.906090 ESP Fit Center 2324 is at 1.333682 -1.487632 2.906090 ESP Fit Center 2325 is at 1.261488 -1.897065 2.906090 ESP Fit Center 2326 is at 1.333682 -2.306497 2.906090 ESP Fit Center 2327 is at 1.541557 -2.666546 2.906090 ESP Fit Center 2328 is at 1.860038 -2.933784 2.906090 ESP Fit Center 2329 is at 2.250714 -3.075978 2.906090 ESP Fit Center 2330 is at 2.666463 -3.075978 2.906090 ESP Fit Center 2331 is at 3.057139 -2.933784 2.906090 ESP Fit Center 2332 is at 3.375621 -2.666546 2.906090 ESP Fit Center 2333 is at 3.583495 -2.306497 2.906090 ESP Fit Center 2334 is at 3.959705 -1.897065 2.602074 ESP Fit Center 2335 is at 3.898899 -1.474151 2.602074 ESP Fit Center 2336 is at 3.721408 -1.085500 2.602074 ESP Fit Center 2337 is at 3.441611 -0.762597 2.602074 ESP Fit Center 2338 is at 3.082175 -0.531601 2.602074 ESP Fit Center 2339 is at 1.475566 -0.762597 2.602074 ESP Fit Center 2340 is at 1.195769 -1.085500 2.602074 ESP Fit Center 2341 is at 1.018278 -1.474151 2.602074 ESP Fit Center 2342 is at 0.957472 -1.897065 2.602074 ESP Fit Center 2343 is at 1.018278 -2.319978 2.602074 ESP Fit Center 2344 is at 1.195769 -2.708630 2.602074 ESP Fit Center 2345 is at 1.475566 -3.031533 2.602074 ESP Fit Center 2346 is at 1.835002 -3.262528 2.602074 ESP Fit Center 2347 is at 2.244957 -3.382902 2.602074 ESP Fit Center 2348 is at 2.672220 -3.382902 2.602074 ESP Fit Center 2349 is at 3.082175 -3.262528 2.602074 ESP Fit Center 2350 is at 3.441611 -3.031533 2.602074 ESP Fit Center 2351 is at 3.721408 -2.708630 2.602074 ESP Fit Center 2352 is at 3.898899 -2.319978 2.602074 ESP Fit Center 2353 is at 4.188449 -1.897065 2.238031 ESP Fit Center 2354 is at 4.138182 -1.483082 2.238031 ESP Fit Center 2355 is at 3.990304 -1.093159 2.238031 ESP Fit Center 2356 is at 3.753408 -0.749955 2.238031 ESP Fit Center 2357 is at 0.926873 -1.093159 2.238031 ESP Fit Center 2358 is at 0.778995 -1.483082 2.238031 ESP Fit Center 2359 is at 0.728728 -1.897065 2.238031 ESP Fit Center 2360 is at 0.778995 -2.311047 2.238031 ESP Fit Center 2361 is at 3.753408 -3.044174 2.238031 ESP Fit Center 2362 is at 3.990304 -2.700971 2.238031 ESP Fit Center 2363 is at 4.138182 -2.311047 2.238031 ESP Fit Center 2364 is at 4.330450 -1.897065 1.832214 ESP Fit Center 2365 is at 4.283519 -1.480536 1.832214 ESP Fit Center 2366 is at 4.145078 -1.084894 1.832214 ESP Fit Center 2367 is at 0.646133 -2.872942 2.036473 ESP Fit Center 2368 is at 0.757741 -3.289471 2.036473 ESP Fit Center 2369 is at 1.062661 -3.594391 2.036473 ESP Fit Center 2370 is at 0.354283 -2.463510 1.807729 ESP Fit Center 2371 is at 0.282089 -2.872942 1.807729 ESP Fit Center 2372 is at 0.354283 -3.282375 1.807729 ESP Fit Center 2373 is at 0.562157 -3.642424 1.807729 ESP Fit Center 2374 is at 0.880639 -3.909662 1.807729 ESP Fit Center 2375 is at 1.271315 -4.051856 1.807729 ESP Fit Center 2376 is at 0.216370 -3.684507 1.503713 ESP Fit Center 2377 is at 0.496167 -4.007410 1.503713 ESP Fit Center 2378 is at 0.855603 -4.238406 1.503713 ESP Fit Center 2379 is at 1.265558 -4.358779 1.503713 ESP Fit Center 2380 is at 1.692821 -4.358779 1.503713 ESP Fit Center 2381 is at 0.184371 -4.020052 1.139670 ESP Fit Center 2382 is at 0.496517 -4.296589 1.139670 ESP Fit Center 2383 is at 0.865773 -4.490390 1.139670 ESP Fit Center 2384 is at 1.270678 -4.590190 1.139670 ESP Fit Center 2385 is at 1.687701 -4.590190 1.139670 ESP Fit Center 2386 is at 0.312103 -4.336423 0.733853 ESP Fit Center 2387 is at 0.667019 -4.559431 0.733853 ESP Fit Center 2388 is at 1.062661 -4.697872 0.733853 ESP Fit Center 2389 is at 1.479190 -4.744804 0.733853 ESP Fit Center 2390 is at 1.895718 -4.697872 0.733853 ESP Fit Center 2391 is at 0.085278 -4.193325 0.306613 ESP Fit Center 2392 is at 0.401710 -4.462105 0.306613 ESP Fit Center 2393 is at 0.768524 -4.656577 0.306613 ESP Fit Center 2394 is at 1.168568 -4.767649 0.306613 ESP Fit Center 2395 is at 1.583136 -4.790126 0.306613 ESP Fit Center 2396 is at 1.992844 -4.722958 0.306613 ESP Fit Center 2397 is at 0.312103 -4.336423 -0.120627 ESP Fit Center 2398 is at 0.667019 -4.559431 -0.120627 ESP Fit Center 2399 is at 1.062661 -4.697872 -0.120627 ESP Fit Center 2400 is at 1.479190 -4.744804 -0.120627 ESP Fit Center 2401 is at 1.895718 -4.697872 -0.120627 ESP Fit Center 2402 is at 0.184371 -4.020052 -0.526444 ESP Fit Center 2403 is at 0.496517 -4.296589 -0.526444 ESP Fit Center 2404 is at 0.865773 -4.490390 -0.526444 ESP Fit Center 2405 is at 1.270678 -4.590190 -0.526444 ESP Fit Center 2406 is at 1.687701 -4.590190 -0.526444 ESP Fit Center 2407 is at 2.092606 -4.490390 -0.526444 ESP Fit Center 2408 is at 0.038879 -3.295856 -0.890488 ESP Fit Center 2409 is at 0.216370 -3.684507 -0.890488 ESP Fit Center 2410 is at 0.496167 -4.007410 -0.890488 ESP Fit Center 2411 is at 0.855603 -4.238406 -0.890488 ESP Fit Center 2412 is at 1.265558 -4.358779 -0.890488 ESP Fit Center 2413 is at 1.692821 -4.358779 -0.890488 ESP Fit Center 2414 is at 0.282089 -2.872942 -1.194504 ESP Fit Center 2415 is at 0.354283 -3.282375 -1.194504 ESP Fit Center 2416 is at 0.562157 -3.642424 -1.194504 ESP Fit Center 2417 is at 0.880639 -3.909662 -1.194504 ESP Fit Center 2418 is at 1.271315 -4.051856 -1.194504 ESP Fit Center 2419 is at 1.687064 -4.051856 -1.194504 ESP Fit Center 2420 is at 0.646133 -2.872942 -1.423247 ESP Fit Center 2421 is at 0.757741 -3.289471 -1.423247 ESP Fit Center 2422 is at 1.062661 -3.594391 -1.423247 ESP Fit Center 2423 is at 1.479190 -3.705999 -1.423247 ESP Fit Center 2424 is at 1.051949 -2.872942 -1.565249 ESP Fit Center 2425 is at 1.265569 -3.242943 -1.565249 ESP Fit Center 2426 is at 3.962814 -3.307553 1.902792 ESP Fit Center 2427 is at 4.438466 -2.891024 1.674048 ESP Fit Center 2428 is at 3.449240 -4.069938 1.674048 ESP Fit Center 2429 is at 3.839915 -3.927744 1.674048 ESP Fit Center 2430 is at 4.158397 -3.660506 1.674048 ESP Fit Center 2431 is at 4.366272 -3.300457 1.674048 ESP Fit Center 2432 is at 4.742482 -2.891024 1.370032 ESP Fit Center 2433 is at 4.681676 -2.468111 1.370032 ESP Fit Center 2434 is at 3.027734 -4.376862 1.370032 ESP Fit Center 2435 is at 3.454996 -4.376862 1.370032 ESP Fit Center 2436 is at 3.864952 -4.256488 1.370032 ESP Fit Center 2437 is at 4.224387 -4.025492 1.370032 ESP Fit Center 2438 is at 4.504185 -3.702589 1.370032 ESP Fit Center 2439 is at 4.681676 -3.313938 1.370032 ESP Fit Center 2440 is at 4.971225 -2.891024 1.005988 ESP Fit Center 2441 is at 4.920959 -2.477042 1.005988 ESP Fit Center 2442 is at 4.773080 -2.087118 1.005988 ESP Fit Center 2443 is at 3.032854 -4.608272 1.005988 ESP Fit Center 2444 is at 3.449877 -4.608272 1.005988 ESP Fit Center 2445 is at 3.854782 -4.508472 1.005988 ESP Fit Center 2446 is at 4.224038 -4.314671 1.005988 ESP Fit Center 2447 is at 4.536184 -4.038134 1.005988 ESP Fit Center 2448 is at 4.773080 -3.694931 1.005988 ESP Fit Center 2449 is at 4.920959 -3.305007 1.005988 ESP Fit Center 2450 is at 5.113227 -2.891024 0.600172 ESP Fit Center 2451 is at 5.066295 -2.474496 0.600172 ESP Fit Center 2452 is at 4.927854 -2.078854 0.600172 ESP Fit Center 2453 is at 4.704846 -1.723938 0.600172 ESP Fit Center 2454 is at 2.824837 -4.715954 0.600172 ESP Fit Center 2455 is at 3.241365 -4.762886 0.600172 ESP Fit Center 2456 is at 3.657894 -4.715954 0.600172 ESP Fit Center 2457 is at 4.053536 -4.577513 0.600172 ESP Fit Center 2458 is at 4.408452 -4.354505 0.600172 ESP Fit Center 2459 is at 4.704846 -4.058111 0.600172 ESP Fit Center 2460 is at 4.927854 -3.703195 0.600172 ESP Fit Center 2461 is at 5.066295 -3.307553 0.600172 ESP Fit Center 2462 is at 5.161365 -2.891024 0.172932 ESP Fit Center 2463 is at 5.116477 -2.478281 0.172932 ESP Fit Center 2464 is at 4.983910 -2.084837 0.172932 ESP Fit Center 2465 is at 4.769864 -1.729090 0.172932 ESP Fit Center 2466 is at 2.530700 -4.674660 0.172932 ESP Fit Center 2467 is at 2.930744 -4.785731 0.172932 ESP Fit Center 2468 is at 3.345312 -4.808209 0.172932 ESP Fit Center 2469 is at 3.755020 -4.741040 0.172932 ESP Fit Center 2470 is at 4.140709 -4.587368 0.172932 ESP Fit Center 2471 is at 4.484347 -4.354376 0.172932 ESP Fit Center 2472 is at 4.769864 -4.052959 0.172932 ESP Fit Center 2473 is at 4.983910 -3.697211 0.172932 ESP Fit Center 2474 is at 5.116477 -3.303768 0.172932 ESP Fit Center 2475 is at 5.113227 -2.891024 -0.254309 ESP Fit Center 2476 is at 5.066295 -2.474496 -0.254309 ESP Fit Center 2477 is at 4.927854 -2.078854 -0.254309 ESP Fit Center 2478 is at 4.704846 -1.723938 -0.254309 ESP Fit Center 2479 is at 2.824837 -4.715954 -0.254309 ESP Fit Center 2480 is at 3.241365 -4.762886 -0.254309 ESP Fit Center 2481 is at 3.657894 -4.715954 -0.254309 ESP Fit Center 2482 is at 4.053536 -4.577513 -0.254309 ESP Fit Center 2483 is at 4.408452 -4.354505 -0.254309 ESP Fit Center 2484 is at 4.704846 -4.058111 -0.254309 ESP Fit Center 2485 is at 4.927854 -3.703195 -0.254309 ESP Fit Center 2486 is at 5.066295 -3.307553 -0.254309 ESP Fit Center 2487 is at 4.971225 -2.891024 -0.660125 ESP Fit Center 2488 is at 4.920959 -2.477042 -0.660125 ESP Fit Center 2489 is at 4.773080 -2.087118 -0.660125 ESP Fit Center 2490 is at 2.627948 -4.508472 -0.660125 ESP Fit Center 2491 is at 3.032854 -4.608272 -0.660125 ESP Fit Center 2492 is at 3.449877 -4.608272 -0.660125 ESP Fit Center 2493 is at 3.854782 -4.508472 -0.660125 ESP Fit Center 2494 is at 4.224038 -4.314671 -0.660125 ESP Fit Center 2495 is at 4.536184 -4.038134 -0.660125 ESP Fit Center 2496 is at 4.773080 -3.694931 -0.660125 ESP Fit Center 2497 is at 4.920959 -3.305007 -0.660125 ESP Fit Center 2498 is at 4.742482 -2.891024 -1.024169 ESP Fit Center 2499 is at 4.681676 -2.468111 -1.024169 ESP Fit Center 2500 is at 4.504185 -2.079460 -1.024169 ESP Fit Center 2501 is at 2.617779 -4.256488 -1.024169 ESP Fit Center 2502 is at 3.027734 -4.376862 -1.024169 ESP Fit Center 2503 is at 3.454996 -4.376862 -1.024169 ESP Fit Center 2504 is at 3.864952 -4.256488 -1.024169 ESP Fit Center 2505 is at 4.224387 -4.025492 -1.024169 ESP Fit Center 2506 is at 4.504185 -3.702589 -1.024169 ESP Fit Center 2507 is at 4.681676 -3.313938 -1.024169 ESP Fit Center 2508 is at 4.438466 -2.891024 -1.328185 ESP Fit Center 2509 is at 4.366272 -2.481592 -1.328185 ESP Fit Center 2510 is at 3.033491 -4.069938 -1.328185 ESP Fit Center 2511 is at 3.449240 -4.069938 -1.328185 ESP Fit Center 2512 is at 3.839915 -3.927744 -1.328185 ESP Fit Center 2513 is at 4.158397 -3.660506 -1.328185 ESP Fit Center 2514 is at 4.366272 -3.300457 -1.328185 ESP Fit Center 2515 is at 4.074422 -2.891024 -1.556929 ESP Fit Center 2516 is at 3.962814 -2.474496 -1.556929 ESP Fit Center 2517 is at 2.824837 -3.612473 -1.556929 ESP Fit Center 2518 is at 3.241365 -3.724081 -1.556929 ESP Fit Center 2519 is at 3.657894 -3.612473 -1.556929 ESP Fit Center 2520 is at 3.962814 -3.307553 -1.556929 ESP Fit Center 2521 is at 3.668605 -2.891024 -1.698930 ESP Fit Center 2522 is at 3.027745 -3.261025 -1.698930 ESP Fit Center 2523 is at 3.454985 -3.261025 -1.698930 ESP Fit Center 2524 is at -1.221443 -0.128336 2.400329 ESP Fit Center 2525 is at -0.804687 -0.128336 2.363868 ESP Fit Center 2526 is at -1.013065 0.232585 2.363868 ESP Fit Center 2527 is at -1.429821 0.232585 2.363868 ESP Fit Center 2528 is at -1.013065 -0.489257 2.363868 ESP Fit Center 2529 is at -0.400595 -0.128336 2.255591 ESP Fit Center 2530 is at -0.510567 0.282088 2.255591 ESP Fit Center 2531 is at -0.811019 0.582539 2.255591 ESP Fit Center 2532 is at -1.221443 0.692512 2.255591 ESP Fit Center 2533 is at -1.631867 0.582539 2.255591 ESP Fit Center 2534 is at -0.811019 -0.839212 2.255591 ESP Fit Center 2535 is at -0.302190 0.643009 2.078790 ESP Fit Center 2536 is at -0.621443 0.910894 2.078790 ESP Fit Center 2537 is at -1.821443 -1.167567 -2.078132 ESP Fit Center 2538 is at -1.429821 -1.310106 -2.078132 ESP Fit Center 2539 is at -2.042291 -0.128336 -2.254933 ESP Fit Center 2540 is at -1.932318 -0.538760 -2.254933 ESP Fit Center 2541 is at -1.631867 -0.839212 -2.254933 ESP Fit Center 2542 is at -1.221443 -0.949185 -2.254933 ESP Fit Center 2543 is at -0.804687 -0.128336 -2.363210 ESP Fit Center 2544 is at -1.013065 0.232585 -2.363210 ESP Fit Center 2545 is at -1.429821 0.232585 -2.363210 ESP Fit Center 2546 is at -1.638198 -0.128336 -2.363210 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Center 2747 is at -4.439021 -2.414862 1.872849 ESP Fit Center 2748 is at -4.499827 -2.837776 1.872849 ESP Fit Center 2749 is at -4.439021 -3.260689 1.872849 ESP Fit Center 2750 is at -4.261530 -3.649340 1.872849 ESP Fit Center 2751 is at -3.981732 -3.972244 1.872849 ESP Fit Center 2752 is at -3.622297 -4.203239 1.872849 ESP Fit Center 2753 is at -3.212341 -4.323613 1.872849 ESP Fit Center 2754 is at -2.785079 -4.323613 1.872849 ESP Fit Center 2755 is at -2.375124 -4.203239 1.872849 ESP Fit Center 2756 is at -4.678304 -2.423793 1.508806 ESP Fit Center 2757 is at -4.728570 -2.837776 1.508806 ESP Fit Center 2758 is at -4.678304 -3.251758 1.508806 ESP Fit Center 2759 is at -4.530425 -3.641682 1.508806 ESP Fit Center 2760 is at -4.293529 -3.984885 1.508806 ESP Fit Center 2761 is at -3.981383 -4.261423 1.508806 ESP Fit Center 2762 is at -3.612127 -4.455223 1.508806 ESP Fit Center 2763 is at -3.207222 -4.555023 1.508806 ESP Fit Center 2764 is at -2.790199 -4.555023 1.508806 ESP Fit Center 2765 is at -2.385293 -4.455223 1.508806 ESP Fit Center 2766 is at -4.823640 -2.421247 1.102989 ESP Fit Center 2767 is at -4.870572 -2.837776 1.102989 ESP Fit Center 2768 is at -4.823640 -3.254304 1.102989 ESP Fit Center 2769 is at -4.685199 -3.649946 1.102989 ESP Fit Center 2770 is at -4.462191 -4.004862 1.102989 ESP Fit Center 2771 is at -4.165797 -4.301256 1.102989 ESP Fit Center 2772 is at -3.810881 -4.524265 1.102989 ESP Fit Center 2773 is at -3.415239 -4.662706 1.102989 ESP Fit Center 2774 is at -2.998710 -4.709637 1.102989 ESP Fit Center 2775 is at -2.582182 -4.662706 1.102989 ESP Fit Center 2776 is at -4.907455 -2.630187 0.675749 ESP Fit Center 2777 is at -4.907455 -3.045364 0.675749 ESP Fit Center 2778 is at -4.818204 -3.450835 0.675749 ESP Fit Center 2779 is at -4.643876 -3.827639 0.675749 ESP Fit Center 2780 is at -4.392622 -4.158159 0.675749 ESP Fit Center 2781 is at -4.076189 -4.426938 0.675749 ESP Fit Center 2782 is at -3.709376 -4.621411 0.675749 ESP Fit Center 2783 is at 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Fit Center 3107 is at -5.963340 -1.371687 0.356602 ESP Fit Center 3108 is at -5.740332 -1.726603 0.356602 ESP Fit Center 3109 is at -5.443938 -2.022997 0.356602 ESP Fit Center 3110 is at -5.089022 -2.246006 0.356602 ESP Fit Center 3111 is at -5.956445 -0.145534 -0.049215 ESP Fit Center 3112 is at -6.006712 -0.559517 -0.049215 ESP Fit Center 3113 is at -5.956445 -0.973500 -0.049215 ESP Fit Center 3114 is at -5.808567 -1.363423 -0.049215 ESP Fit Center 3115 is at -5.571670 -1.706626 -0.049215 ESP Fit Center 3116 is at -5.259524 -1.983164 -0.049215 ESP Fit Center 3117 is at -1.731140 4.349270 1.106081 ESP Fit Center 3118 is at -2.121816 4.207076 1.106081 ESP Fit Center 3119 is at -2.440298 3.939838 1.106081 ESP Fit Center 3120 is at -2.648172 3.579789 1.106081 ESP Fit Center 3121 is at -1.309635 4.656194 0.802065 ESP Fit Center 3122 is at -1.736897 4.656194 0.802065 ESP Fit Center 3123 is at -2.146852 4.535820 0.802065 ESP Fit Center 3124 is at -2.506288 4.304824 0.802065 ESP Fit Center 3125 is at -2.786085 3.981921 0.802065 ESP Fit Center 3126 is at -2.963577 3.593270 0.802065 ESP Fit Center 3127 is at -0.909849 4.787804 0.438021 ESP Fit Center 3128 is at -1.314754 4.887604 0.438021 ESP Fit Center 3129 is at -1.731778 4.887604 0.438021 ESP Fit Center 3130 is at -2.136683 4.787804 0.438021 ESP Fit Center 3131 is at -2.505939 4.594003 0.438021 ESP Fit Center 3132 is at -2.818085 4.317466 0.438021 ESP Fit Center 3133 is at -3.054981 3.974262 0.438021 ESP Fit Center 3134 is at -0.711096 4.856845 0.032205 ESP Fit Center 3135 is at -1.106738 4.995286 0.032205 ESP Fit Center 3136 is at -1.523266 5.042218 0.032205 ESP Fit Center 3137 is at -1.939794 4.995286 0.032205 ESP Fit Center 3138 is at -2.335436 4.856845 0.032205 ESP Fit Center 3139 is at -2.690353 4.633837 0.032205 ESP Fit Center 3140 is at -2.986746 4.337443 0.032205 ESP Fit Center 3141 is at -3.209755 3.982527 0.032205 ESP Fit Center 3142 is at -0.623922 4.866699 -0.395035 ESP Fit Center 3143 is at -1.009611 5.020372 -0.395035 ESP Fit Center 3144 is at -1.419319 5.087540 -0.395035 ESP Fit Center 3145 is at -1.833887 5.065063 -0.395035 ESP Fit Center 3146 is at -2.233931 4.953992 -0.395035 ESP Fit Center 3147 is at -2.600745 4.759519 -0.395035 ESP Fit Center 3148 is at -2.917177 4.490739 -0.395035 ESP Fit Center 3149 is at -3.168432 4.160220 -0.395035 ESP Fit Center 3150 is at -0.356179 4.633837 -0.822276 ESP Fit Center 3151 is at -0.711096 4.856845 -0.822276 ESP Fit Center 3152 is at -1.106738 4.995286 -0.822276 ESP Fit Center 3153 is at -1.523266 5.042218 -0.822276 ESP Fit Center 3154 is at -1.939794 4.995286 -0.822276 ESP Fit Center 3155 is at -2.335436 4.856845 -0.822276 ESP Fit Center 3156 is at -2.690353 4.633837 -0.822276 ESP Fit Center 3157 is at -2.986746 4.337443 -0.822276 ESP Fit Center 3158 is at -3.209755 3.982527 -0.822276 ESP Fit Center 3159 is at -0.540593 4.594003 -1.228092 ESP Fit Center 3160 is at -0.909849 4.787804 -1.228092 ESP Fit Center 3161 is at -1.314754 4.887604 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ESP Fit Center 3180 is at -2.121816 4.207076 -1.896152 ESP Fit Center 3181 is at -2.440298 3.939838 -1.896152 ESP Fit Center 3182 is at -2.648172 3.579789 -1.896152 ESP Fit Center 3183 is at -2.720366 3.170356 -1.896152 ESP Fit Center 3184 is at -2.648172 2.760924 -1.896152 ESP Fit Center 3185 is at -0.801818 3.586885 -2.124896 ESP Fit Center 3186 is at -1.106738 3.891805 -2.124896 ESP Fit Center 3187 is at -1.523266 4.003413 -2.124896 ESP Fit Center 3188 is at -1.939794 3.891805 -2.124896 ESP Fit Center 3189 is at -2.244714 3.586885 -2.124896 ESP Fit Center 3190 is at -2.356323 3.170356 -2.124896 ESP Fit Center 3191 is at -2.244714 2.753828 -2.124896 ESP Fit Center 3192 is at -1.309646 3.540357 -2.266897 ESP Fit Center 3193 is at -1.736886 3.540357 -2.266897 ESP Fit Center 3194 is at -1.950506 3.170356 -2.266897 ESP Fit Center 3195 is at -1.523266 3.170356 -2.315035 ESP Fit Center 3196 is at 1.240888 3.431394 0.099480 ESP Fit Center 3197 is at 1.409550 3.451371 -0.306337 ESP Fit Center 3198 is at 1.113156 3.747765 -0.306337 ESP Fit Center 3199 is at 1.474568 3.446219 -0.733577 ESP Fit Center 3200 is at 1.189051 3.747635 -0.733577 ESP Fit Center 3201 is at 0.845414 3.980627 -0.733577 ESP Fit Center 3202 is at 1.632558 3.096455 -1.160817 ESP Fit Center 3203 is at 1.409550 3.451371 -1.160817 ESP Fit Center 3204 is at 1.113156 3.747765 -1.160817 ESP Fit Center 3205 is at 0.758240 3.970773 -1.160817 ESP Fit Center 3206 is at 0.362598 4.109214 -1.160817 ESP Fit Center 3207 is at 1.240888 3.431394 -1.566634 ESP Fit Center 3208 is at 0.928742 3.707931 -1.566634 ESP Fit Center 3209 is at 0.559486 3.901732 -1.566634 ESP Fit Center 3210 is at 0.154581 4.001532 -1.566634 ESP Fit Center 3211 is at 1.208889 3.095849 -1.930678 ESP Fit Center 3212 is at 0.929092 3.418752 -1.930678 ESP Fit Center 3213 is at 0.569656 3.649748 -1.930678 ESP Fit Center 3214 is at 0.159700 3.770122 -1.930678 ESP Fit Center 3215 is at -0.267562 3.770122 -1.930678 ESP Fit Center 3216 is at 0.863101 3.053766 -2.234694 ESP Fit Center 3217 is at 0.544620 3.321004 -2.234694 ESP Fit Center 3218 is at 0.153944 3.463198 -2.234694 ESP Fit Center 3219 is at -0.261805 3.463198 -2.234694 ESP Fit Center 3220 is at 0.362598 3.005733 -2.463437 ESP Fit Center 3221 is at -0.053931 3.117341 -2.463437 ESP Fit Center 3222 is at -0.470459 3.005733 -2.463437 ESP Fit Center 3223 is at -0.775379 2.700813 -2.463437 ESP Fit Center 3224 is at -0.775379 1.867756 -2.463437 ESP Fit Center 3225 is at -0.470459 1.562836 -2.463437 ESP Fit Center 3226 is at 0.159689 2.654285 -2.605439 ESP Fit Center 3227 is at -0.267551 2.654285 -2.605439 ESP Fit Center 3228 is at -0.481171 2.284284 -2.605439 ESP Fit Center 3229 is at -0.267551 1.914283 -2.605439 ESP Fit Center 3230 is at -0.053931 2.284284 -2.653577 ESP Fit Center 3231 is at -0.557335 2.551013 2.862714 ESP Fit Center 3232 is at -0.130094 2.551013 2.814576 ESP Fit Center 3233 is at -0.343715 2.921014 2.814576 ESP Fit Center 3234 is at -0.770955 2.921014 2.814576 ESP Fit Center 3235 is at -0.984575 2.551013 2.814576 ESP Fit Center 3236 is at -0.770955 2.181012 2.814576 ESP Fit Center 3237 is at -0.343715 2.181012 2.814576 ESP Fit Center 3238 is at 0.275722 2.551013 2.672574 ESP Fit Center 3239 is at 0.164114 2.967542 2.672574 ESP Fit Center 3240 is at -0.140806 3.272462 2.672574 ESP Fit Center 3241 is at -0.557335 3.384070 2.672574 ESP Fit Center 3242 is at -0.973863 3.272462 2.672574 ESP Fit Center 3243 is at -1.278783 2.967542 2.672574 ESP Fit Center 3244 is at -1.390391 2.551013 2.672574 ESP Fit Center 3245 is at -1.278783 2.134485 2.672574 ESP Fit Center 3246 is at -0.973863 1.829565 2.672574 ESP Fit Center 3247 is at -0.557335 1.717956 2.672574 ESP Fit Center 3248 is at -0.140806 1.829565 2.672574 ESP Fit Center 3249 is at 0.164114 2.134485 2.672574 ESP Fit Center 3250 is at 0.639766 2.551013 2.443830 ESP Fit Center 3251 is at 0.567572 2.960446 2.443830 ESP Fit Center 3252 is at 0.359698 3.320494 2.443830 ESP Fit Center 3253 is at 0.041216 3.587733 2.443830 ESP Fit Center 3254 is at -0.349460 3.729927 2.443830 ESP Fit Center 3255 is at -0.765209 3.729927 2.443830 ESP Fit Center 3256 is at -1.155885 3.587733 2.443830 ESP Fit Center 3257 is at -1.474367 3.320494 2.443830 ESP Fit Center 3258 is at -1.682241 2.960446 2.443830 ESP Fit Center 3259 is at -1.754435 2.551013 2.443830 ESP Fit Center 3260 is at -1.682241 2.141581 2.443830 ESP Fit Center 3261 is at -1.474367 1.781532 2.443830 ESP Fit Center 3262 is at -1.155885 1.514294 2.443830 ESP Fit Center 3263 is at -0.765209 1.372099 2.443830 ESP Fit Center 3264 is at -0.349460 1.372099 2.443830 ESP Fit Center 3265 is at 0.041216 1.514294 2.443830 ESP Fit Center 3266 is at 0.359698 1.781532 2.443830 ESP Fit Center 3267 is at 0.567572 2.141581 2.443830 ESP Fit Center 3268 is at 0.943782 2.551013 2.139814 ESP Fit Center 3269 is at 0.882976 2.973927 2.139814 ESP Fit Center 3270 is at 0.705485 3.362578 2.139814 ESP Fit Center 3271 is at 0.425688 3.685481 2.139814 ESP Fit Center 3272 is at 0.066252 3.916477 2.139814 ESP Fit Center 3273 is at -0.343703 4.036850 2.139814 ESP Fit Center 3274 is at -0.770966 4.036850 2.139814 ESP Fit Center 3275 is at -1.180921 3.916477 2.139814 ESP Fit Center 3276 is at -1.540357 3.685481 2.139814 ESP Fit Center 3277 is at -1.820154 3.362578 2.139814 ESP Fit Center 3278 is at -1.997645 2.973927 2.139814 ESP Fit Center 3279 is at -0.770966 1.065176 2.139814 ESP Fit Center 3280 is at -0.343703 1.065176 2.139814 ESP Fit Center 3281 is at 1.122259 2.964996 1.775771 ESP Fit Center 3282 is at 0.974381 3.354919 1.775771 ESP Fit Center 3283 is at 0.737484 3.698123 1.775771 ESP Fit Center 3284 is at 0.425338 3.974660 1.775771 ESP Fit Center 3285 is at 0.056082 4.168461 1.775771 ESP Fit Center 3286 is at -0.348823 4.268261 1.775771 ESP Fit Center 3287 is at -0.765846 4.268261 1.775771 ESP Fit Center 3288 is at -1.170752 4.168461 1.775771 ESP Fit Center 3289 is at -1.540007 3.974660 1.775771 ESP Fit Center 3290 is at -1.852154 3.698123 1.775771 ESP Fit Center 3291 is at -2.089050 3.354919 1.775771 ESP Fit Center 3292 is at 1.129154 3.363183 1.369954 ESP Fit Center 3293 is at 0.906146 3.718100 1.369954 ESP Fit Center 3294 is at 0.609752 4.014493 1.369954 ESP Fit Center 3295 is at 0.254836 4.237502 1.369954 ESP Fit Center 3296 is at -0.140806 4.375943 1.369954 ESP Fit Center 3297 is at -0.557335 4.422875 1.369954 ESP Fit Center 3298 is at -0.973863 4.375943 1.369954 ESP Fit Center 3299 is at -1.369505 4.237502 1.369954 ESP Fit Center 3300 is at 1.185210 3.357200 0.942714 ESP Fit Center 3301 is at 0.971164 3.712948 0.942714 ESP Fit Center 3302 is at 0.685647 4.014364 0.942714 ESP Fit Center 3303 is at 0.342010 4.247356 0.942714 ESP Fit Center 3304 is at -0.043680 4.401029 0.942714 ESP Fit Center 3305 is at -3.200439 1.521083 3.199597 ESP Fit Center 3306 is at -2.773199 1.521083 3.151458 ESP Fit Center 3307 is at -2.986819 1.891084 3.151458 ESP Fit Center 3308 is at -3.414060 1.891084 3.151458 ESP Fit Center 3309 is at -3.627680 1.521083 3.151458 ESP Fit Center 3310 is at -3.414060 1.151082 3.151458 ESP Fit Center 3311 is at -2.986819 1.151082 3.151458 ESP Fit Center 3312 is at -2.367383 1.521083 3.009457 ESP Fit Center 3313 is at -2.478991 1.937611 3.009457 ESP Fit Center 3314 is at -2.783911 2.242531 3.009457 ESP Fit Center 3315 is at -3.200439 2.354140 3.009457 ESP Fit Center 3316 is at -3.616968 2.242531 3.009457 ESP Fit Center 3317 is at -3.921888 1.937611 3.009457 ESP Fit Center 3318 is at -4.033496 1.521083 3.009457 ESP Fit Center 3319 is at -3.921888 1.104555 3.009457 ESP Fit Center 3320 is at -3.616968 0.799635 3.009457 ESP Fit Center 3321 is at -3.200439 0.688026 3.009457 ESP Fit Center 3322 is at -2.783911 0.799635 3.009457 ESP Fit Center 3323 is at -2.478991 1.104555 3.009457 ESP Fit Center 3324 is at -2.003339 1.521083 2.780713 ESP Fit Center 3325 is at -2.075533 1.930515 2.780713 ESP Fit Center 3326 is at -2.283407 2.290564 2.780713 ESP Fit Center 3327 is at -2.601889 2.557802 2.780713 ESP Fit Center 3328 is at -2.992565 2.699997 2.780713 ESP Fit Center 3329 is at -3.408314 2.699997 2.780713 ESP Fit Center 3330 is at -3.798990 2.557802 2.780713 ESP Fit Center 3331 is at -4.117472 2.290564 2.780713 ESP Fit Center 3332 is at -4.325346 1.930515 2.780713 ESP Fit Center 3333 is at -4.397540 1.521083 2.780713 ESP Fit Center 3334 is at -4.325346 1.111650 2.780713 ESP Fit Center 3335 is at -4.117472 0.751602 2.780713 ESP Fit Center 3336 is at -3.798990 0.484364 2.780713 ESP Fit Center 3337 is at -3.408314 0.342169 2.780713 ESP Fit Center 3338 is at -2.992565 0.342169 2.780713 ESP Fit Center 3339 is at -2.601889 0.484364 2.780713 ESP Fit Center 3340 is at -2.283407 0.751602 2.780713 ESP Fit Center 3341 is at -2.075533 1.111650 2.780713 ESP Fit Center 3342 is at -1.699323 1.521083 2.476697 ESP Fit Center 3343 is at -1.760129 1.943996 2.476697 ESP Fit Center 3344 is at -1.937620 2.332648 2.476697 ESP Fit Center 3345 is at -2.217417 2.655551 2.476697 ESP Fit Center 3346 is at 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ESP Fit Center 3365 is at -2.991928 3.238331 2.112654 ESP Fit Center 3366 is at -3.408951 3.238331 2.112654 ESP Fit Center 3367 is at -3.813856 3.138530 2.112654 ESP Fit Center 3368 is at -4.183112 2.944730 2.112654 ESP Fit Center 3369 is at -4.495258 2.668192 2.112654 ESP Fit Center 3370 is at -4.732155 2.324989 2.112654 ESP Fit Center 3371 is at -4.880033 1.935066 2.112654 ESP Fit Center 3372 is at -4.930300 1.521083 2.112654 ESP Fit Center 3373 is at -4.880033 1.107100 2.112654 ESP Fit Center 3374 is at -2.388269 3.207572 1.706837 ESP Fit Center 3375 is at -2.783911 3.346013 1.706837 ESP Fit Center 3376 is at -3.200439 3.392945 1.706837 ESP Fit Center 3377 is at -3.616968 3.346013 1.706837 ESP Fit Center 3378 is at -4.012610 3.207572 1.706837 ESP Fit Center 3379 is at -4.367526 2.984563 1.706837 ESP Fit Center 3380 is at -4.663920 2.688170 1.706837 ESP Fit Center 3381 is at -4.886929 2.333253 1.706837 ESP Fit Center 3382 is at -5.025370 1.937611 1.706837 ESP Fit Center 3383 is at -5.072301 1.521083 1.706837 ESP Fit Center 3384 is at -5.025370 1.104555 1.706837 ESP Fit Center 3385 is at -2.686785 3.371099 1.279597 ESP Fit Center 3386 is at -3.096493 3.438267 1.279597 ESP Fit Center 3387 is at -3.511061 3.415790 1.279597 ESP Fit Center 3388 is at -3.911105 3.304718 1.279597 ESP Fit Center 3389 is at -4.277919 3.110246 1.279597 ESP Fit Center 3390 is at -4.594351 2.841466 1.279597 ESP Fit Center 3391 is at -4.845605 2.510946 1.279597 ESP Fit Center 3392 is at -4.258286 3.253459 0.808813 ESP Fit Center 3393 is at -4.617722 3.022464 0.808813 ESP Fit Center 3394 is at -4.897519 2.699560 0.808813 ESP Fit Center 3395 is at -3.426188 3.605243 0.444769 ESP Fit Center 3396 is at -3.843211 3.605243 0.444769 ESP Fit Center 3397 is at -4.248116 3.505443 0.444769 ESP Fit Center 3398 is at -4.617372 3.311643 0.444769 ESP Fit Center 3399 is at -4.929519 3.035105 0.444769 ESP Fit Center 3400 is at -5.166415 2.691902 0.444769 ESP Fit Center 3401 is at -5.314293 2.301978 0.444769 ESP Fit Center 3402 is at -3.634700 3.759857 0.038953 ESP Fit Center 3403 is at -4.051228 3.712926 0.038953 ESP Fit Center 3404 is at -4.446870 3.574484 0.038953 ESP Fit Center 3405 is at -4.801786 3.351476 0.038953 ESP Fit Center 3406 is at -5.098180 3.055082 0.038953 ESP Fit Center 3407 is at -5.321189 2.700166 0.038953 ESP Fit Center 3408 is at -5.459630 2.304524 0.038953 ESP Fit Center 3409 is at -5.506561 1.887995 0.038953 ESP Fit Center 3410 is at -3.530753 3.805180 -0.388287 ESP Fit Center 3411 is at -3.945321 3.782702 -0.388287 ESP Fit Center 3412 is at -4.345365 3.671631 -0.388287 ESP Fit Center 3413 is at -4.712179 3.477158 -0.388287 ESP Fit Center 3414 is at -5.028611 3.208378 -0.388287 ESP Fit Center 3415 is at -5.279865 2.877859 -0.388287 ESP Fit Center 3416 is at -5.454194 2.501054 -0.388287 ESP Fit Center 3417 is at -5.543444 2.095584 -0.388287 ESP Fit Center 3418 is at -5.543444 1.680407 -0.388287 ESP Fit Center 3419 is at -5.454194 1.274937 -0.388287 ESP Fit Center 3420 is at -3.634700 3.759857 -0.815528 ESP Fit Center 3421 is at -4.051228 3.712926 -0.815528 ESP Fit Center 3422 is at -4.446870 3.574484 -0.815528 ESP Fit Center 3423 is at -4.801786 3.351476 -0.815528 ESP Fit Center 3424 is at -5.098180 3.055082 -0.815528 ESP Fit Center 3425 is at -5.321189 2.700166 -0.815528 ESP Fit Center 3426 is at -5.459630 2.304524 -0.815528 ESP Fit Center 3427 is at -5.506561 1.887995 -0.815528 ESP Fit Center 3428 is at -5.459630 1.471467 -0.815528 ESP Fit Center 3429 is at -3.426188 3.605243 -1.221344 ESP Fit Center 3430 is at -3.843211 3.605243 -1.221344 ESP Fit Center 3431 is at -4.248116 3.505443 -1.221344 ESP Fit Center 3432 is at -4.617372 3.311643 -1.221344 ESP Fit Center 3433 is at -4.929519 3.035105 -1.221344 ESP Fit Center 3434 is at -5.166415 2.691902 -1.221344 ESP Fit Center 3435 is at -5.314293 2.301978 -1.221344 ESP Fit Center 3436 is at -5.364560 1.887995 -1.221344 ESP Fit Center 3437 is at -5.314293 1.474013 -1.221344 ESP Fit Center 3438 is at -5.166415 1.084089 -1.221344 ESP Fit Center 3439 is at -3.421068 3.373833 -1.585388 ESP Fit Center 3440 is at -3.848331 3.373833 -1.585388 ESP Fit Center 3441 is at -4.258286 3.253459 -1.585388 ESP Fit Center 3442 is at -4.617722 3.022464 -1.585388 ESP Fit Center 3443 is at -4.897519 2.699560 -1.585388 ESP Fit Center 3444 is at -5.075010 2.310909 -1.585388 ESP Fit Center 3445 is at -5.135816 1.887995 -1.585388 ESP Fit Center 3446 is at -5.075010 1.465082 -1.585388 ESP Fit Center 3447 is at -2.717667 2.657477 -1.889404 ESP Fit Center 3448 is at -3.036149 2.924715 -1.889404 ESP Fit Center 3449 is at -3.426825 3.066909 -1.889404 ESP Fit Center 3450 is at -3.842574 3.066909 -1.889404 ESP Fit Center 3451 is at -4.233250 2.924715 -1.889404 ESP Fit Center 3452 is at -4.551732 2.657477 -1.889404 ESP Fit Center 3453 is at -4.759606 2.297428 -1.889404 ESP Fit Center 3454 is at -4.831800 1.887995 -1.889404 ESP Fit Center 3455 is at -4.759606 1.478563 -1.889404 ESP Fit Center 3456 is at -4.551732 1.118514 -1.889404 ESP Fit Center 3457 is at -2.913251 2.304524 -2.118148 ESP Fit Center 3458 is at -3.218171 2.609444 -2.118148 ESP Fit Center 3459 is at -3.634700 2.721052 -2.118148 ESP Fit Center 3460 is at -4.051228 2.609444 -2.118148 ESP Fit Center 3461 is at -4.356148 2.304524 -2.118148 ESP Fit Center 3462 is at -4.467756 1.887995 -2.118148 ESP Fit Center 3463 is at -4.356148 1.471467 -2.118148 ESP Fit Center 3464 is at -4.051228 1.166547 -2.118148 ESP Fit Center 3465 is at -3.207459 1.887995 -2.260149 ESP Fit Center 3466 is at -3.421079 2.257996 -2.260149 ESP Fit Center 3467 is at -3.848320 2.257996 -2.260149 ESP Fit Center 3468 is at -4.061940 1.887995 -2.260149 ESP Fit Center 3469 is at -3.848320 1.517995 -2.260149 ESP Fit Center 3470 is at -3.421079 1.517995 -2.260149 ESP Fit Center 3471 is at -3.634700 1.887995 -2.308287 ESP Fit Center 3472 is at 3.065234 -0.123646 3.159253 ESP Fit Center 3473 is at 3.475985 -0.069570 3.159253 ESP Fit Center 3474 is at 3.858744 0.088974 3.159253 ESP Fit Center 3475 is at 4.187427 0.341181 3.159253 ESP Fit Center 3476 is at 3.490069 -0.397947 2.884095 ESP Fit Center 3477 is at 3.893600 -0.256745 2.884095 ESP Fit Center 3478 is at 4.255594 -0.029290 2.884095 ESP Fit Center 3479 is at 4.557898 0.273014 2.884095 ESP Fit Center 3480 is at 4.785354 0.635008 2.884095 ESP Fit Center 3481 is at 5.249580 1.463374 2.561927 ESP Fit Center 3482 is at 3.972644 -0.523577 2.561927 ESP Fit Center 3483 is at 4.332279 -0.315942 2.561927 ESP Fit Center 3484 is at 5.210106 1.049984 2.561927 ESP Fit Center 3485 is at 5.470952 1.463374 2.200681 ESP Fit Center 3486 is at 5.434404 1.881122 2.200681 ESP Fit Center 3487 is at 5.325869 2.286178 2.200681 ESP Fit Center 3488 is at 5.148647 2.666233 2.200681 ESP Fit Center 3489 is at 1.518869 3.306260 2.200681 ESP Fit Center 3490 is at 1.222348 3.009739 2.200681 ESP Fit Center 3491 is at 5.598065 1.886028 1.809253 ESP Fit Center 3492 is at 5.493954 2.297154 1.809253 ESP Fit Center 3493 is at 5.323593 2.685537 1.809253 ESP Fit Center 3494 is at 5.091631 3.040582 1.809253 ESP Fit Center 3495 is at 4.804394 3.352604 1.809253 ESP Fit Center 3496 is at 4.469717 3.613094 1.809253 ESP Fit Center 3497 is at 4.096729 3.814945 1.809253 ESP Fit Center 3498 is at 3.695605 3.952651 1.809253 ESP Fit Center 3499 is at 3.277286 4.022456 1.809253 ESP Fit Center 3500 is at 2.853183 4.022456 1.809253 ESP Fit Center 3501 is at 2.434864 3.952651 1.809253 ESP Fit Center 3502 is at 2.033740 3.814945 1.809253 ESP Fit Center 3503 is at 1.660752 3.613094 1.809253 ESP Fit Center 3504 is at 1.326075 3.352604 1.809253 ESP Fit Center 3505 is at 5.699161 1.880547 1.397280 ESP Fit Center 3506 is at 5.601472 2.287448 1.397280 ESP Fit Center 3507 is at 5.441334 2.674057 1.397280 ESP Fit Center 3508 is at 5.222687 3.030855 1.397280 ESP Fit Center 3509 is at 4.950917 3.349057 1.397280 ESP Fit Center 3510 is at 4.632716 3.620827 1.397280 ESP Fit Center 3511 is at 4.275917 3.839473 1.397280 ESP Fit Center 3512 is at 3.889308 3.999612 1.397280 ESP Fit Center 3513 is at 3.482407 4.097300 1.397280 ESP Fit Center 3514 is at 3.065234 4.130132 1.397280 ESP Fit Center 3515 is at 2.648061 4.097300 1.397280 ESP Fit Center 3516 is at 2.241161 3.999612 1.397280 ESP Fit Center 3517 is at 1.854551 3.839473 1.397280 ESP Fit Center 3518 is at 1.497753 3.620827 1.397280 ESP Fit Center 3519 is at 5.639405 2.278019 0.974907 ESP Fit Center 3520 is at 5.484881 2.661417 0.974907 ESP Fit Center 3521 is at 5.273644 3.016734 0.974907 ESP Fit Center 3522 is at 5.010643 3.335642 0.974907 ESP Fit Center 3523 is at 4.702043 3.610665 0.974907 ESP Fit Center 3524 is at 4.355078 3.835357 0.974907 ESP Fit Center 3525 is at 1.597602 3.729661 0.974907 ESP Fit Center 3526 is at 5.601472 2.287448 0.552534 ESP Fit Center 3527 is at 5.441334 2.674057 0.552534 ESP Fit Center 3528 is at 5.222687 3.030855 0.552534 ESP Fit Center 3529 is at 4.950917 3.349057 0.552534 ESP Fit Center 3530 is at 5.493954 2.297154 0.140561 ESP Fit Center 3531 is at 5.323593 2.685537 0.140561 ESP Fit Center 3532 is at 5.091631 3.040582 0.140561 ESP Fit Center 3533 is at 5.325869 2.286178 -0.250867 ESP Fit Center 3534 is at 5.148647 2.666233 -0.250867 ESP Fit Center 3535 is at 5.210106 1.876764 -0.612113 ESP Fit Center 3536 is at 5.093111 2.275213 -0.612113 ESP Fit Center 3537 is at 4.926555 1.888208 -0.934281 ESP Fit Center 3538 is at 4.652254 1.463374 -1.209439 ESP Fit Center 3539 is at 4.598178 1.874125 -1.209439 ESP Fit Center 3540 is at 4.291009 1.463374 -1.430811 ESP Fit Center 3541 is at 3.151754 1.865574 4.133835 ESP Fit Center 3542 is at 3.573149 1.865574 4.092332 ESP Fit Center 3543 is at 3.362452 2.230513 4.092332 ESP Fit Center 3544 is at 2.941057 2.230513 4.092332 ESP Fit Center 3545 is at 2.730359 1.865574 4.092332 ESP Fit Center 3546 is at 2.941057 1.500635 4.092332 ESP Fit Center 3547 is at 3.362452 1.500635 4.092332 ESP Fit Center 3548 is at 3.978350 1.865574 3.969415 ESP Fit Center 3549 is at 3.867607 2.278872 3.969415 ESP Fit Center 3550 is at 3.565052 2.581428 3.969415 ESP Fit Center 3551 is at 3.151754 2.692170 3.969415 ESP Fit Center 3552 is at 2.738456 2.581428 3.969415 ESP Fit Center 3553 is at 2.435901 2.278872 3.969415 ESP Fit Center 3554 is at 2.325158 1.865574 3.969415 ESP Fit Center 3555 is at 2.435901 1.452276 3.969415 ESP Fit Center 3556 is at 2.738456 1.149721 3.969415 ESP Fit Center 3557 is at 3.151754 1.038978 3.969415 ESP Fit Center 3558 is at 3.565052 1.149721 3.969415 ESP Fit Center 3559 is at 3.867607 1.452276 3.969415 ESP Fit Center 3560 is at 4.351786 1.865574 3.769810 ESP Fit Center 3561 is at 4.279415 2.276009 3.769810 ESP Fit Center 3562 is at 4.071032 2.636940 3.769810 ESP Fit Center 3563 is at 3.751770 2.904832 3.769810 ESP Fit Center 3564 is at 3.360137 3.047375 3.769810 ESP Fit Center 3565 is at 2.943371 3.047375 3.769810 ESP Fit Center 3566 is at 2.551738 2.904832 3.769810 ESP Fit Center 3567 is at 2.232476 2.636940 3.769810 ESP Fit Center 3568 is at 2.024093 2.276009 3.769810 ESP Fit Center 3569 is at 1.951722 1.865574 3.769810 ESP Fit Center 3570 is at 2.024093 1.455139 3.769810 ESP Fit Center 3571 is at 2.232476 1.094209 3.769810 ESP Fit Center 3572 is at 2.551738 0.826316 3.769810 ESP Fit Center 3573 is at 2.943371 0.683774 3.769810 ESP Fit Center 3574 is at 3.360137 0.683774 3.769810 ESP Fit Center 3575 is at 3.751770 0.826316 3.769810 ESP Fit Center 3576 is at 4.071032 1.094209 3.769810 ESP Fit Center 3577 is at 4.279415 1.455139 3.769810 ESP Fit Center 3578 is at 4.679105 1.865574 3.501186 ESP Fit Center 3579 is at 4.622466 2.277648 3.501186 ESP Fit Center 3580 is at 4.456752 2.659161 3.501186 ESP Fit Center 3581 is at 4.194252 2.981817 3.501186 ESP Fit Center 3582 is at 3.854435 3.221686 3.501186 ESP Fit Center 3583 is at 3.462503 3.360979 3.501186 ESP Fit Center 3584 is at 3.047524 3.389364 3.501186 ESP Fit Center 3585 is at 2.640275 3.304737 3.501186 ESP Fit Center 3586 is at 2.270961 3.113374 3.501186 ESP Fit Center 3587 is at 1.966971 2.829467 3.501186 ESP Fit Center 3588 is at 1.750851 2.474072 3.501186 ESP Fit Center 3589 is at 1.638629 2.073548 3.501186 ESP Fit Center 3590 is at 1.638629 1.657600 3.501186 ESP Fit Center 3591 is at 1.750851 1.257076 3.501186 ESP Fit Center 3592 is at 1.966971 0.901682 3.501186 ESP Fit Center 3593 is at 2.270961 0.617775 3.501186 ESP Fit Center 3594 is at 2.640275 0.426411 3.501186 ESP Fit Center 3595 is at 3.047524 0.341784 3.501186 ESP Fit Center 3596 is at 3.462503 0.370169 3.501186 ESP Fit Center 3597 is at 3.854435 0.509462 3.501186 ESP Fit Center 3598 is at 4.194252 0.749331 3.501186 ESP Fit Center 3599 is at 4.456752 1.071987 3.501186 ESP Fit Center 3600 is at 4.622466 1.453500 3.501186 ESP Fit Center 3601 is at 4.947728 1.865574 3.173867 ESP Fit Center 3602 is at 4.899318 2.279754 3.173867 ESP Fit Center 3603 is at 4.756695 2.671606 3.173867 ESP Fit Center 3604 is at 4.527550 3.020004 3.173867 ESP Fit Center 3605 is at 4.224236 3.306167 3.173867 ESP Fit Center 3606 is at 3.863103 3.514667 3.173867 ESP Fit Center 3607 is at 3.463622 3.634264 3.173867 ESP Fit Center 3608 is at 3.047327 3.658510 3.173867 ESP Fit Center 3609 is at 2.636663 3.586099 3.173867 ESP Fit Center 3610 is at 2.253767 3.420934 3.173867 ESP Fit Center 3611 is at 1.919282 3.171919 3.173867 ESP Fit Center 3612 is at 1.651239 2.852478 3.173867 ESP Fit Center 3613 is at 1.464090 2.479834 3.173867 ESP Fit Center 3614 is at 1.367923 2.074074 3.173867 ESP Fit Center 3615 is at 4.527550 0.711144 3.173867 ESP Fit Center 3616 is at 4.756695 1.059542 3.173867 ESP Fit Center 3617 is at 4.899318 1.451394 3.173867 ESP Fit Center 3618 is at 5.147334 1.865574 2.800432 ESP Fit Center 3619 is at 5.103726 2.280479 2.800432 ESP Fit Center 3620 is at 4.974807 2.677250 2.800432 ESP Fit Center 3621 is at 4.766212 3.038547 2.800432 ESP Fit Center 3622 is at 4.487058 3.348579 2.800432 ESP Fit Center 3623 is at 4.149544 3.593797 2.800432 ESP Fit Center 3624 is at 3.768422 3.763483 2.800432 ESP Fit Center 3625 is at 3.360349 3.850222 2.800432 ESP Fit Center 3626 is at 2.943159 3.850222 2.800432 ESP Fit Center 3627 is at 2.535086 3.763483 2.800432 ESP Fit Center 3628 is at 2.153964 3.593797 2.800432 ESP Fit Center 3629 is at 1.816451 3.348579 2.800432 ESP Fit Center 3630 is at 1.537296 3.038547 2.800432 ESP Fit Center 3631 is at 1.328701 2.677250 2.800432 ESP Fit Center 3632 is at 5.103726 1.450670 2.800432 ESP Fit Center 3633 is at 5.229544 2.278872 2.395231 ESP Fit Center 3634 is at 5.108989 2.676288 2.395231 ESP Fit Center 3635 is at 4.913219 3.042548 2.395231 ESP Fit Center 3636 is at 4.649757 3.363577 2.395231 ESP Fit Center 3637 is at 4.328728 3.627039 2.395231 ESP Fit Center 3638 is at 3.962467 3.822809 2.395231 ESP Fit Center 3639 is at 3.565052 3.943364 2.395231 ESP Fit Center 3640 is at 3.151754 3.984070 2.395231 ESP Fit Center 3641 is at 2.738456 3.943364 2.395231 ESP Fit Center 3642 is at 2.341041 3.822809 2.395231 ESP Fit Center 3643 is at 1.974781 3.627039 2.395231 ESP Fit Center 3644 is at 1.653751 3.363577 2.395231 ESP Fit Center 3645 is at 1.390289 3.042548 2.395231 ESP Fit Center 3646 is at 4.715020 3.356145 1.973835 ESP Fit Center 3647 is at 4.404677 3.625058 1.973835 ESP Fit Center 3648 is at 4.049051 3.830379 1.973835 ESP Fit Center 3649 is at 3.660993 3.964687 1.973835 ESP Fit Center 3650 is at 3.254531 4.023128 1.973835 ESP Fit Center 3651 is at 2.844354 4.003589 1.973835 ESP Fit Center 3652 is at 2.445287 3.906776 1.973835 ESP Fit Center 3653 is at 4.041225 3.995013 1.078828 ESP Fit Center 3654 is at 3.660103 4.164700 1.078828 ESP Fit Center 3655 is at 3.252030 4.251438 1.078828 ESP Fit Center 3656 is at 2.834840 4.251438 1.078828 ESP Fit Center 3657 is at 2.426767 4.164700 1.078828 ESP Fit Center 3658 is at 2.045645 3.995013 1.078828 ESP Fit Center 3659 is at 4.541438 3.764794 0.673626 ESP Fit Center 3660 is at 4.220409 4.028256 0.673626 ESP Fit Center 3661 is at 3.854149 4.224026 0.673626 ESP Fit Center 3662 is at 3.456733 4.344581 0.673626 ESP Fit Center 3663 is at 3.043435 4.385287 0.673626 ESP Fit Center 3664 is at 2.630137 4.344581 0.673626 ESP Fit Center 3665 is at 2.232722 4.224026 0.673626 ESP Fit Center 3666 is at 1.866462 4.028256 0.673626 ESP Fit Center 3667 is at 1.545432 3.764794 0.673626 ESP Fit Center 3668 is at 4.860543 3.434575 0.252231 ESP Fit Center 3669 is at 4.606701 3.757361 0.252231 ESP Fit Center 3670 is at 4.296358 4.026275 0.252231 ESP Fit Center 3671 is at 3.940732 4.231596 0.252231 ESP Fit Center 3672 is at 3.552675 4.365904 0.252231 ESP Fit Center 3673 is at 3.146212 4.424344 0.252231 ESP Fit Center 3674 is at 2.736035 4.404805 0.252231 ESP Fit Center 3675 is at 2.336968 4.307992 0.252231 ESP Fit Center 3676 is at 1.963435 4.137406 0.252231 ESP Fit Center 3677 is at 1.628936 3.899210 0.252231 ESP Fit Center 3678 is at 5.000670 3.077504 -0.169164 ESP Fit Center 3679 is at 4.804900 3.443764 -0.169164 ESP Fit Center 3680 is at 4.541438 3.764794 -0.169164 ESP Fit Center 3681 is at 4.220409 4.028256 -0.169164 ESP Fit Center 3682 is at 3.854149 4.224026 -0.169164 ESP Fit Center 3683 is at 3.456733 4.344581 -0.169164 ESP Fit Center 3684 is at 3.043435 4.385287 -0.169164 ESP Fit Center 3685 is at 2.630137 4.344581 -0.169164 ESP Fit Center 3686 is at 2.232722 4.224026 -0.169164 ESP Fit Center 3687 is at 1.866462 4.028256 -0.169164 ESP Fit Center 3688 is at 1.545432 3.764794 -0.169164 ESP Fit Center 3689 is at 4.995407 2.681695 -0.574365 ESP Fit Center 3690 is at 4.866488 3.078466 -0.574365 ESP Fit Center 3691 is at 4.657893 3.439763 -0.574365 ESP Fit Center 3692 is at 4.378739 3.749795 -0.574365 ESP Fit Center 3693 is at 4.041225 3.995013 -0.574365 ESP Fit Center 3694 is at 3.660103 4.164700 -0.574365 ESP Fit Center 3695 is at 3.252030 4.251438 -0.574365 ESP Fit Center 3696 is at 2.834840 4.251438 -0.574365 ESP Fit Center 3697 is at 2.426767 4.164700 -0.574365 ESP Fit Center 3698 is at 2.045645 3.995013 -0.574365 ESP Fit Center 3699 is at 1.708132 3.749795 -0.574365 ESP Fit Center 3700 is at 4.839410 2.266791 -0.947800 ESP Fit Center 3701 is at 4.790999 2.680971 -0.947800 ESP Fit Center 3702 is at 4.648377 3.072822 -0.947800 ESP Fit Center 3703 is at 4.419231 3.421221 -0.947800 ESP Fit Center 3704 is at 4.115917 3.707383 -0.947800 ESP Fit Center 3705 is at 3.754784 3.915883 -0.947800 ESP Fit Center 3706 is at 3.355303 4.035480 -0.947800 ESP Fit Center 3707 is at 2.939009 4.059727 -0.947800 ESP Fit Center 3708 is at 2.528344 3.987315 -0.947800 ESP Fit Center 3709 is at 2.145448 3.822150 -0.947800 ESP Fit Center 3710 is at 1.810963 3.573135 -0.947800 ESP Fit Center 3711 is at 4.570786 2.266791 -1.275119 ESP Fit Center 3712 is at 4.514148 2.678865 -1.275119 ESP Fit Center 3713 is at 4.348433 3.060378 -1.275119 ESP Fit Center 3714 is at 4.085933 3.383033 -1.275119 ESP Fit Center 3715 is at 3.746116 3.622903 -1.275119 ESP Fit Center 3716 is at 3.354184 3.762195 -1.275119 ESP Fit Center 3717 is at 2.939205 3.790581 -1.275119 ESP Fit Center 3718 is at 2.531957 3.705953 -1.275119 ESP Fit Center 3719 is at 2.162642 3.514590 -1.275119 ESP Fit Center 3720 is at 4.514148 1.854716 -1.275119 ESP Fit Center 3721 is at 4.243467 2.266791 -1.543743 ESP Fit Center 3722 is at 4.171096 2.677226 -1.543743 ESP Fit Center 3723 is at 3.962713 3.038156 -1.543743 ESP Fit Center 3724 is at 3.643451 3.306049 -1.543743 ESP Fit Center 3725 is at 3.251819 3.448591 -1.543743 ESP Fit Center 3726 is at 2.835052 3.448591 -1.543743 ESP Fit Center 3727 is at 2.443419 3.306049 -1.543743 ESP Fit Center 3728 is at 4.171096 1.856356 -1.543743 ESP Fit Center 3729 is at 3.870031 2.266791 -1.743348 ESP Fit Center 3730 is at 3.759289 2.680089 -1.743348 ESP Fit Center 3731 is at 3.456733 2.982644 -1.743348 ESP Fit Center 3732 is at 3.043435 3.093387 -1.743348 ESP Fit Center 3733 is at 4.513727 -0.217297 2.566588 ESP Fit Center 3734 is at 4.832989 0.050596 2.566588 ESP Fit Center 3735 is at 5.041372 0.411526 2.566588 ESP Fit Center 3736 is at 5.441062 0.821961 2.297964 ESP Fit Center 3737 is at 4.224460 -0.673443 2.297964 ESP Fit Center 3738 is at 4.616392 -0.534151 2.297964 ESP Fit Center 3739 is at 4.956209 -0.294281 2.297964 ESP Fit Center 3740 is at 5.218709 0.028375 2.297964 ESP Fit Center 3741 is at 5.384423 0.409887 2.297964 ESP Fit Center 3742 is at 5.709685 0.821961 1.970645 ESP Fit Center 3743 is at 5.661275 1.236142 1.970645 ESP Fit Center 3744 is at 4.625060 -0.827131 1.970645 ESP Fit Center 3745 is at 4.986192 -0.618631 1.970645 ESP Fit Center 3746 is at 5.289507 -0.332469 1.970645 ESP Fit Center 3747 is at 5.518652 0.015930 1.970645 ESP Fit Center 3748 is at 5.661275 0.407781 1.970645 ESP Fit Center 3749 is at 5.909291 0.821961 1.597209 ESP Fit Center 3750 is at 5.865682 1.236866 1.597209 ESP Fit Center 3751 is at 5.736764 1.633637 1.597209 ESP Fit Center 3752 is at 4.530379 -1.075948 1.597209 ESP Fit Center 3753 is at 4.911501 -0.906261 1.597209 ESP Fit Center 3754 is at 5.249014 -0.661043 1.597209 ESP Fit Center 3755 is at 5.528169 -0.351011 1.597209 ESP Fit Center 3756 is at 5.736764 0.010286 1.597209 ESP Fit Center 3757 is at 5.865682 0.407057 1.597209 ESP Fit Center 3758 is at 6.032207 0.821961 1.192008 ESP Fit Center 3759 is at 5.991501 1.235260 1.192008 ESP Fit Center 3760 is at 5.870946 1.632675 1.192008 ESP Fit Center 3761 is at 4.724424 -1.135274 1.192008 ESP Fit Center 3762 is at 5.090684 -0.939504 1.192008 ESP Fit Center 3763 is at 5.411714 -0.676042 1.192008 ESP Fit Center 3764 is at 5.675176 -0.355012 1.192008 ESP Fit Center 3765 is at 5.870946 0.011248 1.192008 ESP Fit Center 3766 is at 5.991501 0.408663 1.192008 ESP Fit Center 3767 is at 6.073711 0.821961 0.770613 ESP Fit Center 3768 is at 6.034677 1.230744 0.770613 ESP Fit Center 3769 is at 5.918986 1.624752 0.770613 ESP Fit Center 3770 is at 5.730819 1.989746 0.770613 ESP Fit Center 3771 is at 4.811007 -1.142844 0.770613 ESP Fit Center 3772 is at 5.166634 -0.937523 0.770613 ESP Fit Center 3773 is at 5.476976 -0.668609 0.770613 ESP Fit Center 3774 is at 5.730819 -0.345823 0.770613 ESP Fit Center 3775 is at 5.918986 0.019171 0.770613 ESP Fit Center 3776 is at 6.034677 0.413179 0.770613 ESP Fit Center 3777 is at 6.032207 0.821961 0.349218 ESP Fit Center 3778 is at 5.991501 1.235260 0.349218 ESP Fit Center 3779 is at 5.870946 1.632675 0.349218 ESP Fit Center 3780 is at 5.675176 1.998935 0.349218 ESP Fit Center 3781 is at 5.090684 -0.939504 0.349218 ESP Fit Center 3782 is at 5.411714 -0.676042 0.349218 ESP Fit Center 3783 is at 5.675176 -0.355012 0.349218 ESP Fit Center 3784 is at 5.870946 0.011248 0.349218 ESP Fit Center 3785 is at 5.991501 0.408663 0.349218 ESP Fit Center 3786 is at 5.909291 0.821961 -0.055983 ESP Fit Center 3787 is at 5.865682 1.236866 -0.055983 ESP Fit Center 3788 is at 5.736764 1.633637 -0.055983 ESP Fit Center 3789 is at 5.528169 1.994934 -0.055983 ESP Fit Center 3790 is at 4.911501 -0.906261 -0.055983 ESP Fit Center 3791 is at 5.249014 -0.661043 -0.055983 ESP Fit Center 3792 is at 5.528169 -0.351011 -0.055983 ESP Fit Center 3793 is at 5.736764 0.010286 -0.055983 ESP Fit Center 3794 is at 5.865682 0.407057 -0.055983 ESP Fit Center 3795 is at 5.709685 0.821961 -0.429419 ESP Fit Center 3796 is at 5.661275 1.236142 -0.429419 ESP Fit Center 3797 is at 5.518652 1.627993 -0.429419 ESP Fit Center 3798 is at 4.986192 -0.618631 -0.429419 ESP Fit Center 3799 is at 5.289507 -0.332469 -0.429419 ESP Fit Center 3800 is at 5.518652 0.015930 -0.429419 ESP Fit Center 3801 is at 5.661275 0.407781 -0.429419 ESP Fit Center 3802 is at 5.441062 0.821961 -0.756737 ESP Fit Center 3803 is at 5.384423 1.234036 -0.756737 ESP Fit Center 3804 is at 5.218709 1.615548 -0.756737 ESP Fit Center 3805 is at 4.956209 -0.294281 -0.756737 ESP Fit Center 3806 is at 5.218709 0.028375 -0.756737 ESP Fit Center 3807 is at 5.384423 0.409887 -0.756737 ESP Fit Center 3808 is at 5.113743 0.821961 -1.025361 ESP Fit Center 3809 is at 5.041372 1.232396 -1.025361 ESP Fit Center 3810 is at 4.832989 0.050596 -1.025361 ESP Fit Center 3811 is at 5.041372 0.411526 -1.025361 ESP Fit Center 3812 is at 4.740307 0.821961 -1.224967 ESP Fit Center 3813 is at 4.629564 1.235260 -1.224967 ESP Fit Center 3814 is at 4.629564 0.408663 -1.224967 ESP Fit Center 3815 is at 1.859162 0.724294 3.453581 ESP Fit Center 3816 is at 1.651773 1.083503 3.419211 ESP Fit Center 3817 is at 1.444384 0.724294 3.419211 ESP Fit Center 3818 is at 1.651773 0.365086 3.419211 ESP Fit Center 3819 is at 2.066552 0.365086 3.419211 ESP Fit Center 3820 is at 1.450041 1.432913 3.317040 ESP Fit Center 3821 is at 1.150543 1.133416 3.317040 ESP Fit Center 3822 is at 1.040920 0.724294 3.317040 ESP Fit Center 3823 is at 1.150543 0.315173 3.317040 ESP Fit Center 3824 is at 1.450041 0.015675 3.317040 ESP Fit Center 3825 is at 1.859162 -0.093948 3.317040 ESP Fit Center 3826 is at 2.268284 0.015675 3.317040 ESP Fit Center 3827 is at 1.259469 1.762994 3.149855 ESP Fit Center 3828 is at 0.940378 1.495246 3.149855 ESP Fit Center 3829 is at 0.732107 1.134509 3.149855 ESP Fit Center 3830 is at 0.659775 0.724294 3.149855 ESP Fit Center 3831 is at 0.732107 0.314080 3.149855 ESP Fit Center 3832 is at 0.940378 -0.046657 3.149855 ESP Fit Center 3833 is at 1.259469 -0.314406 3.149855 ESP Fit Center 3834 is at 1.650891 -0.456872 3.149855 ESP Fit Center 3835 is at 2.067434 -0.456872 3.149855 ESP Fit Center 3836 is at 2.458856 -0.314406 3.149855 ESP Fit Center 3837 is at 0.966567 1.988813 2.922215 ESP Fit Center 3838 is at 0.658504 1.701102 2.922215 ESP Fit Center 3839 is at 0.439488 1.340946 2.922215 ESP Fit Center 3840 is at 0.325763 0.935055 2.922215 ESP Fit Center 3841 is at 0.325763 0.513533 2.922215 ESP Fit Center 3842 is at 0.439488 0.107643 2.922215 ESP Fit Center 3843 is at 0.658504 -0.252514 2.922215 ESP Fit Center 3844 is at 0.966567 -0.540225 2.922215 ESP Fit Center 3845 is at 1.340830 -0.734152 2.922215 ESP Fit Center 3846 is at 2.915629 -0.406905 2.922215 ESP Fit Center 3847 is at 0.932150 2.329926 2.640330 ESP Fit Center 3848 is at 0.116949 1.358408 2.640330 ESP Fit Center 3849 is at 0.017674 0.939533 2.640330 ESP Fit Center 3850 is at 0.017674 0.509055 2.640330 ESP Fit Center 3851 is at 0.116949 0.090181 2.640330 ESP Fit Center 3852 is at 0.310148 -0.294509 2.640330 ESP Fit Center 3853 is at 0.586854 -0.624274 2.640330 ESP Fit Center 3854 is at 0.932150 -0.881338 2.640330 ESP Fit Center 3855 is at 0.789248 -1.047327 2.555921 ESP Fit Center 3856 is at 4.538795 0.026453 -1.276022 ESP Fit Center 3857 is at 4.510871 0.443588 -1.276022 ESP Fit Center 3858 is at 4.402565 0.026453 -1.677343 ESP Fit Center 3859 is at 4.373434 0.443050 -1.677343 ESP Fit Center 3860 is at 4.286607 0.851538 -1.677343 ESP Fit Center 3861 is at 4.143774 1.243967 -1.677343 ESP Fit Center 3862 is at 4.215118 0.026453 -2.057449 ESP Fit Center 3863 is at 4.183778 0.444654 -2.057449 ESP Fit Center 3864 is at 4.090458 0.853513 -2.057449 ESP Fit Center 3865 is at 0.384077 -2.585506 -2.057449 ESP Fit Center 3866 is at 0.784819 -2.709119 -2.057449 ESP Fit Center 3867 is at 3.979660 0.026453 -2.409836 ESP Fit Center 3868 is at 3.944602 0.449538 -2.409836 ESP Fit Center 3869 is at 0.003284 -2.125454 -2.409836 ESP Fit Center 3870 is at 0.376651 -2.327510 -2.409836 ESP Fit Center 3871 is at 0.778183 -2.465356 -2.409836 ESP Fit Center 3872 is at 1.196928 -2.535232 -2.409836 ESP Fit Center 3873 is at 3.944602 -0.396631 -2.409836 ESP Fit Center 3874 is at 3.700221 0.026453 -2.728474 ESP Fit Center 3875 is at -0.727123 0.854067 -2.728474 ESP Fit Center 3876 is at -0.842822 0.447428 -2.728474 ESP Fit Center 3877 is at -0.881831 0.026453 -2.728474 ESP Fit Center 3878 is at -0.842822 -0.394522 -2.728474 ESP Fit Center 3879 is at -0.727123 -0.801161 -2.728474 ESP Fit Center 3880 is at -0.538674 -1.179616 -2.728474 ESP Fit Center 3881 is at -0.283893 -1.517001 -2.728474 ESP Fit Center 3882 is at 0.028544 -1.801825 -2.728474 ESP Fit Center 3883 is at 0.387997 -2.024389 -2.728474 ESP Fit Center 3884 is at 0.782226 -2.177114 -2.728474 ESP Fit Center 3885 is at 1.197806 -2.254799 -2.728474 ESP Fit Center 3886 is at 1.620584 -2.254799 -2.728474 ESP Fit Center 3887 is at 3.661212 -0.394522 -2.728474 ESP Fit Center 3888 is at -0.551630 0.239706 -3.007913 ESP Fit Center 3889 is at -0.551630 -0.186799 -3.007913 ESP Fit Center 3890 is at -0.459944 -0.603333 -3.007913 ESP Fit Center 3891 is at -0.280859 -0.990418 -3.007913 ESP Fit Center 3892 is at -0.022749 -1.329956 -3.007913 ESP Fit Center 3893 is at 0.302317 -1.606070 -3.007913 ESP Fit Center 3894 is at 0.679140 -1.805848 -3.007913 ESP Fit Center 3895 is at 1.090098 -1.919950 -3.007913 ESP Fit Center 3896 is at 1.515978 -1.943041 -3.007913 ESP Fit Center 3897 is at 1.936865 -1.874040 -3.007913 ESP Fit Center 3898 is at 2.979399 -1.167184 -3.007913 ESP Fit Center 3899 is at 3.199285 -0.801730 -3.007913 ESP Fit Center 3900 is at 3.335469 -0.397552 -3.007913 ESP Fit Center 3901 is at -0.210805 0.026453 -3.243371 ESP Fit Center 3902 is at -0.155605 -0.392833 -3.243371 ESP Fit Center 3903 is at 0.006234 -0.783547 -3.243371 ESP Fit Center 3904 is at 0.263682 -1.119060 -3.243371 ESP Fit Center 3905 is at 0.599195 -1.376508 -3.243371 ESP Fit Center 3906 is at 0.989908 -1.538346 -3.243371 ESP Fit Center 3907 is at 1.409195 -1.593547 -3.243371 ESP Fit Center 3908 is at 1.828482 -1.538346 -3.243371 ESP Fit Center 3909 is at 2.219195 -1.376508 -3.243371 ESP Fit Center 3910 is at 2.554708 -1.119060 -3.243371 ESP Fit Center 3911 is at 2.812156 -0.783547 -3.243371 ESP Fit Center 3912 is at 0.244076 -0.397615 -3.430818 ESP Fit Center 3913 is at 0.459381 -0.770535 -3.430818 ESP Fit Center 3914 is at 0.789248 -1.047327 -3.430818 ESP Fit Center 3915 is at 1.193890 -1.194604 -3.430818 ESP Fit Center 3916 is at 1.624501 -1.194604 -3.430818 ESP Fit Center 3917 is at 2.029142 -1.047327 -3.430818 ESP Fit Center 3918 is at 2.359009 -0.770535 -3.430818 ESP Fit Center 3919 is at 0.682969 -0.392833 -3.567048 ESP Fit Center 3920 is at 0.989908 -0.699773 -3.567048 ESP Fit Center 3921 is at 1.409195 -0.812120 -3.567048 ESP Fit Center 3922 is at 1.828482 -0.699773 -3.567048 ESP Fit Center 3923 is at -0.036446 -0.603484 2.611904 ESP Fit Center 3924 is at 0.385927 -0.603484 2.578662 ESP Fit Center 3925 is at 0.174741 -0.237699 2.578662 ESP Fit Center 3926 is at -0.247632 -0.237699 2.578662 ESP Fit Center 3927 is at -0.458819 -0.603484 2.578662 ESP Fit Center 3928 is at -0.247632 -0.969270 2.578662 ESP Fit Center 3929 is at 0.174741 -0.969270 2.578662 ESP Fit Center 3930 is at -0.453619 -1.326049 2.479757 ESP Fit Center 3931 is at -0.036446 -1.437830 2.479757 ESP Fit Center 3932 is at 0.380727 -1.326049 2.479757 ESP Fit Center 3933 is at -0.649333 -1.665036 2.317622 ESP Fit Center 3934 is at -0.249299 -1.810636 2.317622 ESP Fit Center 3935 is at 0.176408 -1.810636 2.317622 ESP Fit Center 3936 is at 0.067490 -2.785356 -1.675116 ESP Fit Center 3937 is at -0.036446 -2.512673 -1.997284 ESP Fit Center 3938 is at -0.447197 -2.136428 -2.272442 ESP Fit Center 3939 is at -0.975443 -1.391397 -2.493814 ESP Fit Center 3940 is at -0.649333 -1.665036 -2.493814 ESP Fit Center 3941 is at -0.870791 -0.603484 -2.655949 ESP Fit Center 3942 is at -0.759010 -1.020657 -2.655949 ESP Fit Center 3943 is at 2.104510 3.352346 -1.386663 ESP Fit Center 3944 is at 1.681998 3.406451 -1.386663 ESP Fit Center 3945 is at 4.050680 1.321748 -1.802863 ESP Fit Center 3946 is at 3.943347 1.733966 -1.802863 ESP Fit Center 3947 is at 3.767893 2.122114 -1.802863 ESP Fit Center 3948 is at 2.892153 3.035845 -1.802863 ESP Fit Center 3949 is at 2.511801 3.227615 -1.802863 ESP Fit Center 3950 is at 2.104510 3.352346 -1.802863 ESP Fit Center 3951 is at 1.681998 3.406451 -1.802863 ESP Fit Center 3952 is at 4.018300 0.897321 -2.213387 ESP Fit Center 3953 is at 3.981187 1.321524 -2.213387 ESP Fit Center 3954 is at 3.870976 1.732838 -2.213387 ESP Fit Center 3955 is at 3.691015 2.118765 -2.213387 ESP Fit Center 3956 is at 3.446773 2.467579 -2.213387 ESP Fit Center 3957 is at 3.145670 2.768682 -2.213387 ESP Fit Center 3958 is at 2.796856 3.012924 -2.213387 ESP Fit Center 3959 is at 2.410929 3.192885 -2.213387 ESP Fit Center 3960 is at 1.999615 3.303096 -2.213387 ESP Fit Center 3961 is at 1.575412 3.340209 -2.213387 ESP Fit Center 3962 is at 1.151208 3.303096 -2.213387 ESP Fit Center 3963 is at 3.883160 0.897321 -2.607036 ESP Fit Center 3964 is at 3.843867 1.321369 -2.607036 ESP Fit Center 3965 is at 3.727323 1.730976 -2.607036 ESP Fit Center 3966 is at 3.537499 2.112194 -2.607036 ESP Fit Center 3967 is at 3.280858 2.452041 -2.607036 ESP Fit Center 3968 is at 2.966141 2.738944 -2.607036 ESP Fit Center 3969 is at 2.604064 2.963133 -2.607036 ESP Fit Center 3970 is at 2.206957 3.116973 -2.607036 ESP Fit Center 3971 is at 1.788344 3.195225 -2.607036 ESP Fit Center 3972 is at 1.362479 3.195225 -2.607036 ESP Fit Center 3973 is at 0.943866 3.116973 -2.607036 ESP Fit Center 3974 is at 3.843867 0.473273 -2.607036 ESP Fit Center 3975 is at 3.685071 0.897321 -2.973073 ESP Fit Center 3976 is at 3.641886 1.321992 -2.973073 ESP Fit Center 3977 is at 3.514100 1.729277 -2.973073 ESP Fit Center 3978 is at 3.306943 2.102502 -2.973073 ESP Fit Center 3979 is at 3.028897 2.426387 -2.973073 ESP Fit Center 3980 is at 2.691346 2.687671 -2.973073 ESP Fit Center 3981 is at 2.308107 2.875658 -2.973073 ESP Fit Center 3982 is at 1.894873 2.982652 -2.973073 ESP Fit Center 3983 is at 1.468559 3.004273 -2.973073 ESP Fit Center 3984 is at 1.046620 2.939634 -2.973073 ESP Fit Center 3985 is at 0.646330 2.791383 -2.973073 ESP Fit Center 3986 is at 0.284076 2.565588 -2.973073 ESP Fit Center 3987 is at -0.025310 2.271495 -2.973073 ESP Fit Center 3988 is at -0.269162 1.921143 -2.973073 ESP Fit Center 3989 is at -0.437497 1.528875 -2.973073 ESP Fit Center 3990 is at -0.523424 1.110751 -2.973073 ESP Fit Center 3991 is at -0.523424 0.683890 -2.973073 ESP Fit Center 3992 is at 3.514100 0.065364 -2.973073 ESP Fit Center 3993 is at 3.641886 0.472649 -2.973073 ESP Fit Center 3994 is at 3.429436 0.897321 -3.301513 ESP Fit Center 3995 is at 3.379460 1.324888 -3.301513 ESP Fit Center 3996 is at 3.232228 1.729405 -3.301513 ESP Fit Center 3997 is at 2.995677 2.089065 -3.301513 ESP Fit Center 3998 is at 2.682558 2.384477 -3.301513 ESP Fit Center 3999 is at 2.309753 2.599716 -3.301513 ESP Fit Center 4000 is at 1.897359 2.723178 -3.301513 ESP Fit Center 4001 is at 1.467610 2.748208 -3.301513 ESP Fit Center 4002 is at 1.043671 2.673457 -3.301513 ESP Fit Center 4003 is at 0.648399 2.502953 -3.301513 ESP Fit Center 4004 is at 0.303103 2.245889 -3.301513 ESP Fit Center 4005 is at 0.026397 1.916124 -3.301513 ESP Fit Center 4006 is at -0.166801 1.531434 -3.301513 ESP Fit Center 4007 is at -0.266076 1.112560 -3.301513 ESP Fit Center 4008 is at -0.266076 0.682082 -3.301513 ESP Fit Center 4009 is at -0.166801 0.263207 -3.301513 ESP Fit Center 4010 is at 2.995677 -0.294423 -3.301513 ESP Fit Center 4011 is at 3.232228 0.065236 -3.301513 ESP Fit Center 4012 is at 3.379460 0.469753 -3.301513 ESP Fit Center 4013 is at 3.123228 0.897321 -3.583397 ESP Fit Center 4014 is at 3.065830 1.314917 -3.583397 ESP Fit Center 4015 is at 2.897896 1.701541 -3.583397 ESP Fit Center 4016 is at 2.631878 2.028520 -3.583397 ESP Fit Center 4017 is at 2.287508 2.271604 -3.583397 ESP Fit Center 4018 is at 1.890324 2.412763 -3.583397 ESP Fit Center 4019 is at 1.469785 2.441529 -3.583397 ESP Fit Center 4020 is at 1.057080 2.355767 -3.583397 ESP Fit Center 4021 is at 0.682816 2.161840 -3.583397 ESP Fit Center 4022 is at 0.374753 1.874129 -3.583397 ESP Fit Center 4023 is at 0.155737 1.513972 -3.583397 ESP Fit Center 4024 is at 0.042012 1.108082 -3.583397 ESP Fit Center 4025 is at 0.042012 0.686560 -3.583397 ESP Fit Center 4026 is at 0.155737 0.280669 -3.583397 ESP Fit Center 4027 is at 0.374753 -0.079487 -3.583397 ESP Fit Center 4028 is at 0.682816 -0.367198 -3.583397 ESP Fit Center 4029 is at 1.890324 -0.618121 -3.583397 ESP Fit Center 4030 is at 2.287508 -0.476962 -3.583397 ESP Fit Center 4031 is at 2.631878 -0.233879 -3.583397 ESP Fit Center 4032 is at 2.897896 0.093100 -3.583397 ESP Fit Center 4033 is at 3.065830 0.479725 -3.583397 ESP Fit Center 4034 is at 2.774799 0.897321 -3.811037 ESP Fit Center 4035 is at 2.702467 1.307535 -3.811037 ESP Fit Center 4036 is at 2.494196 1.668272 -3.811037 ESP Fit Center 4037 is at 2.175105 1.936021 -3.811037 ESP Fit Center 4038 is at 1.783683 2.078487 -3.811037 ESP Fit Center 4039 is at 1.367140 2.078487 -3.811037 ESP Fit Center 4040 is at 0.975718 1.936021 -3.811037 ESP Fit Center 4041 is at 0.656627 1.668272 -3.811037 ESP Fit Center 4042 is at 0.448356 1.307535 -3.811037 ESP Fit Center 4043 is at 0.376024 0.897321 -3.811037 ESP Fit Center 4044 is at 0.448356 0.487106 -3.811037 ESP Fit Center 4045 is at 0.656627 0.126369 -3.811037 ESP Fit Center 4046 is at 0.975718 -0.141379 -3.811037 ESP Fit Center 4047 is at 1.367140 -0.283845 -3.811037 ESP Fit Center 4048 is at 1.783683 -0.283845 -3.811037 ESP Fit Center 4049 is at 2.175105 -0.141379 -3.811037 ESP Fit Center 4050 is at 2.494196 0.126369 -3.811037 ESP Fit Center 4051 is at 2.702467 0.487106 -3.811037 ESP Fit Center 4052 is at 2.393654 0.897321 -3.978223 ESP Fit Center 4053 is at 2.284030 1.306442 -3.978223 ESP Fit Center 4054 is at 1.984533 1.605940 -3.978223 ESP Fit Center 4055 is at 1.575412 1.715563 -3.978223 ESP Fit Center 4056 is at 1.166290 1.605940 -3.978223 ESP Fit Center 4057 is at 0.866793 1.306442 -3.978223 ESP Fit Center 4058 is at 0.757169 0.897321 -3.978223 ESP Fit Center 4059 is at 0.866793 0.488199 -3.978223 ESP Fit Center 4060 is at 1.166290 0.188702 -3.978223 ESP Fit Center 4061 is at 1.575412 0.079078 -3.978223 ESP Fit Center 4062 is at 1.984533 0.188702 -3.978223 ESP Fit Center 4063 is at 2.284030 0.488199 -3.978223 ESP Fit Center 4064 is at 1.990190 0.897321 -4.080394 ESP Fit Center 4065 is at 1.782801 1.256529 -4.080394 ESP Fit Center 4066 is at 1.368022 1.256529 -4.080394 ESP Fit Center 4067 is at 1.160633 0.897321 -4.080394 ESP Fit Center 4068 is at 1.368022 0.538112 -4.080394 ESP Fit Center 4069 is at 1.782801 0.538112 -4.080394 ESP Fit Center 4070 is at 1.575412 0.897321 -4.114763 ESP Fit Center 4071 is at 4.880411 -1.231850 -0.338158 ESP Fit Center 4072 is at 4.844287 -0.807423 -0.338158 ESP Fit Center 4073 is at 4.880411 -1.231850 -0.754357 ESP Fit Center 4074 is at 4.844287 -0.807423 -0.754357 ESP Fit Center 4075 is at 4.844287 -1.656278 -0.754357 ESP Fit Center 4076 is at 4.811907 -1.231850 -1.164881 ESP Fit Center 4077 is at 4.774794 -0.807647 -1.164881 ESP Fit Center 4078 is at 4.664583 -0.396333 -1.164881 ESP Fit Center 4079 is at 4.774794 -1.656053 -1.164881 ESP Fit Center 4080 is at 4.676767 -1.231850 -1.558530 ESP Fit Center 4081 is at 4.637473 -0.807803 -1.558530 ESP Fit Center 4082 is at 4.520930 -0.398195 -1.558530 ESP Fit Center 4083 is at 4.520930 -2.065505 -1.558530 ESP Fit Center 4084 is at 4.637473 -1.655898 -1.558530 ESP Fit Center 4085 is at 4.478678 -1.231850 -1.924567 ESP Fit Center 4086 is at 4.435493 -0.807179 -1.924567 ESP Fit Center 4087 is at 4.307706 -0.399894 -1.924567 ESP Fit Center 4088 is at 1.077683 -2.900118 -1.924567 ESP Fit Center 4089 is at 3.822504 -2.760916 -1.924567 ESP Fit Center 4090 is at 4.100550 -2.437032 -1.924567 ESP Fit Center 4091 is at 4.307706 -2.063807 -1.924567 ESP Fit Center 4092 is at 4.435493 -1.656522 -1.924567 ESP Fit Center 4093 is at 4.223043 -1.231850 -2.253007 ESP Fit Center 4094 is at 4.173067 -0.804283 -2.253007 ESP Fit Center 4095 is at 1.442006 -2.837482 -2.253007 ESP Fit Center 4096 is at 1.837278 -3.007986 -2.253007 ESP Fit Center 4097 is at 2.261216 -3.082738 -2.253007 ESP Fit Center 4098 is at 2.690966 -3.057708 -2.253007 ESP Fit Center 4099 is at 3.103360 -2.934245 -2.253007 ESP Fit Center 4100 is at 3.476165 -2.719006 -2.253007 ESP Fit Center 4101 is at 3.789283 -2.423594 -2.253007 ESP Fit Center 4102 is at 4.025835 -2.063935 -2.253007 ESP Fit Center 4103 is at 4.173067 -1.659418 -2.253007 ESP Fit Center 4104 is at 3.916834 -1.231850 -2.534892 ESP Fit Center 4105 is at 3.859437 -0.814255 -2.534892 ESP Fit Center 4106 is at 1.476423 -2.496369 -2.534892 ESP Fit Center 4107 is at 1.850686 -2.690297 -2.534892 ESP Fit Center 4108 is at 2.263392 -2.776058 -2.534892 ESP Fit Center 4109 is at 2.683931 -2.747292 -2.534892 ESP Fit Center 4110 is at 3.081114 -2.606133 -2.534892 ESP Fit Center 4111 is at 3.425485 -2.363050 -2.534892 ESP Fit Center 4112 is at 3.691502 -2.036071 -2.534892 ESP Fit Center 4113 is at 3.859437 -1.649446 -2.534892 ESP Fit Center 4114 is at 3.568406 -1.231850 -2.762531 ESP Fit Center 4115 is at 1.769325 -2.270550 -2.762531 ESP Fit Center 4116 is at 2.160747 -2.413016 -2.762531 ESP Fit Center 4117 is at 2.577290 -2.413016 -2.762531 ESP Fit Center 4118 is at 2.968712 -2.270550 -2.762531 ESP Fit Center 4119 is at 3.287802 -2.002802 -2.762531 ESP Fit Center 4120 is at 3.496074 -1.642065 -2.762531 ESP Fit Center 4121 is at 3.187261 -1.231850 -2.929717 ESP Fit Center 4122 is at 2.369018 -2.050093 -2.929717 ESP Fit Center 4123 is at 2.778140 -1.940469 -2.929717 ESP Fit Center 4124 is at 3.077637 -1.640972 -2.929717 ESP Fit Center 4125 is at 2.576408 -1.591059 -3.031888 ESP Fit Center 4126 is at 1.004033 -3.073898 2.579822 ESP Fit Center 4127 is at 1.256240 -3.402580 2.579822 ESP Fit Center 4128 is at 1.584923 -3.654787 2.579822 ESP Fit Center 4129 is at 1.967682 -3.813331 2.579822 ESP Fit Center 4130 is at 2.378433 -3.867408 2.579822 ESP Fit Center 4131 is at 2.789184 -3.813331 2.579822 ESP Fit Center 4132 is at 3.171943 -3.654787 2.579822 ESP Fit Center 4133 is at 3.500625 -3.402580 2.579822 ESP Fit Center 4134 is at 0.469244 -2.280387 2.304665 ESP Fit Center 4135 is at 0.517112 -2.705222 2.304665 ESP Fit Center 4136 is at 0.658313 -3.108753 2.304665 ESP Fit Center 4137 is at 0.885769 -3.470747 2.304665 ESP Fit Center 4138 is at 1.188073 -3.773051 2.304665 ESP Fit Center 4139 is at 1.550067 -4.000507 2.304665 ESP Fit Center 4140 is at 1.953598 -4.141708 2.304665 ESP Fit Center 4141 is at 2.378433 -4.189576 2.304665 ESP Fit Center 4142 is at 2.803267 -4.141708 2.304665 ESP Fit Center 4143 is at 3.206798 -4.000507 2.304665 ESP Fit Center 4144 is at 3.568792 -3.773051 2.304665 ESP Fit Center 4145 is at 3.871096 -3.470747 2.304665 ESP Fit Center 4146 is at 4.098552 -3.108753 2.304665 ESP Fit Center 4147 is at 4.562778 -2.280387 1.982497 ESP Fit Center 4148 is at 1.664003 -4.344596 1.982497 ESP Fit Center 4149 is at 2.067568 -4.442500 1.982497 ESP Fit Center 4150 is at 2.482368 -4.462259 1.982497 ESP Fit Center 4151 is at 2.893412 -4.403160 1.982497 ESP Fit Center 4152 is at 3.285843 -4.267338 1.982497 ESP Fit Center 4153 is at 3.645478 -4.059703 1.982497 ESP Fit Center 4154 is at 4.406309 -3.092227 1.982497 ESP Fit Center 4155 is at 4.523305 -2.693778 1.982497 ESP Fit Center 4156 is at 4.784150 -2.280387 1.621251 ESP Fit Center 4157 is at 4.747602 -1.862639 1.621251 ESP Fit Center 4158 is at 4.639068 -1.457584 1.621251 ESP Fit Center 4159 is at 1.960684 -4.649557 1.621251 ESP Fit Center 4160 is at 2.378433 -4.686105 1.621251 ESP Fit Center 4161 is at 2.796181 -4.649557 1.621251 ESP Fit Center 4162 is at 3.201236 -4.541023 1.621251 ESP Fit Center 4163 is at 4.911263 -1.857733 1.229822 ESP Fit Center 4164 is at 4.807152 -1.446607 1.229822 ESP Fit Center 4165 is at 2.166381 -4.839470 1.229822 ESP Fit Center 4166 is at 2.590484 -4.839470 1.229822 ESP Fit Center 4167 is at 3.008803 -4.769664 1.229822 ESP Fit Center 4168 is at 4.914671 -1.456314 0.817850 ESP Fit Center 4169 is at 2.378433 -4.947146 0.817850 ESP Fit Center 4170 is at 2.795606 -4.914314 0.817850 ESP Fit Center 4171 is at 4.952603 -1.465742 0.395477 ESP Fit Center 4172 is at 2.068787 -4.962573 0.395477 ESP Fit Center 4173 is at 2.481850 -4.978406 0.395477 ESP Fit Center 4174 is at 4.914671 -1.456314 -0.026897 ESP Fit Center 4175 is at 2.378433 -4.947146 -0.026897 ESP Fit Center 4176 is at 2.166381 -4.839470 -0.438869 ESP Fit Center 4177 is at 1.960684 -4.649557 -0.830298 ESP Fit Center 4178 is at 2.378433 -4.686105 -0.830298 ESP Fit Center 4179 is at 2.067568 -4.442500 -1.191544 ESP Fit Center 4180 is at 2.482368 -4.462259 -1.191544 ESP Fit Center 4181 is at 1.953598 -4.141708 -1.513712 ESP Fit Center 4182 is at 2.378433 -4.189576 -1.513712 ESP Fit Center 4183 is at 1.256240 -3.402580 -1.788869 ESP Fit Center 4184 is at 1.584923 -3.654787 -1.788869 ESP Fit Center 4185 is at 1.967682 -3.813331 -1.788869 ESP Fit Center 4186 is at 2.378433 -3.867408 -1.788869 ESP Fit Center 4187 is at 2.789184 -3.813331 -1.788869 ESP Fit Center 4188 is at 1.439435 -3.068300 -2.010241 ESP Fit Center 4189 is at 1.765545 -3.341939 -2.010241 ESP Fit Center 4190 is at 2.165579 -3.487540 -2.010241 ESP Fit Center 4191 is at 2.591286 -3.487540 -2.010241 ESP Fit Center 4192 is at 2.991320 -3.341939 -2.010241 ESP Fit Center 4193 is at 3.317430 -3.068300 -2.010241 ESP Fit Center 4194 is at 2.458589 -1.897065 3.564974 ESP Fit Center 4195 is at 2.879984 -1.897065 3.523470 ESP Fit Center 4196 is at 2.669286 -1.532126 3.523470 ESP Fit Center 4197 is at 2.247891 -1.532126 3.523470 ESP Fit Center 4198 is at 2.037194 -1.897065 3.523470 ESP Fit Center 4199 is at 2.247891 -2.262004 3.523470 ESP Fit Center 4200 is at 2.669286 -2.262004 3.523470 ESP Fit Center 4201 is at 3.285185 -1.897065 3.400554 ESP Fit Center 4202 is at 3.174442 -1.483767 3.400554 ESP Fit Center 4203 is at 2.871887 -1.181211 3.400554 ESP Fit Center 4204 is at 2.458589 -1.070468 3.400554 ESP Fit Center 4205 is at 2.045291 -1.181211 3.400554 ESP Fit Center 4206 is at 1.742735 -1.483767 3.400554 ESP Fit Center 4207 is at 1.631992 -1.897065 3.400554 ESP Fit Center 4208 is at 1.742735 -2.310363 3.400554 ESP Fit Center 4209 is at 2.045291 -2.612918 3.400554 ESP Fit Center 4210 is at 2.458589 -2.723661 3.400554 ESP Fit Center 4211 is at 2.871887 -2.612918 3.400554 ESP Fit Center 4212 is at 3.174442 -2.310363 3.400554 ESP Fit Center 4213 is at 3.658620 -1.897065 3.200948 ESP Fit Center 4214 is at 3.586250 -1.486630 3.200948 ESP Fit Center 4215 is at 3.377866 -1.125699 3.200948 ESP Fit Center 4216 is at 3.058604 -0.857807 3.200948 ESP Fit Center 4217 is at 2.666972 -0.715264 3.200948 ESP Fit Center 4218 is at 2.250205 -0.715264 3.200948 ESP Fit Center 4219 is at 1.858573 -0.857807 3.200948 ESP Fit Center 4220 is at 1.539311 -1.125699 3.200948 ESP Fit Center 4221 is at 1.330928 -1.486630 3.200948 ESP Fit Center 4222 is at 1.258557 -1.897065 3.200948 ESP Fit Center 4223 is at 1.330928 -2.307500 3.200948 ESP Fit Center 4224 is at 1.539311 -2.668430 3.200948 ESP Fit Center 4225 is at 1.858573 -2.936323 3.200948 ESP Fit Center 4226 is at 2.250205 -3.078865 3.200948 ESP Fit Center 4227 is at 2.666972 -3.078865 3.200948 ESP Fit Center 4228 is at 3.058604 -2.936323 3.200948 ESP Fit Center 4229 is at 3.377866 -2.668430 3.200948 ESP Fit Center 4230 is at 3.586250 -2.307500 3.200948 ESP Fit Center 4231 is at 3.985939 -1.897065 2.932325 ESP Fit Center 4232 is at 3.929301 -1.484990 2.932325 ESP Fit Center 4233 is at 3.763587 -1.103478 2.932325 ESP Fit Center 4234 is at 3.501087 -0.780822 2.932325 ESP Fit Center 4235 is at 3.161269 -0.540953 2.932325 ESP Fit Center 4236 is at 1.273805 -0.933172 2.932325 ESP Fit Center 4237 is at 1.057685 -1.288567 2.932325 ESP Fit Center 4238 is at 0.945464 -1.689090 2.932325 ESP Fit Center 4239 is at 0.945464 -2.105039 2.932325 ESP Fit Center 4240 is at 1.057685 -2.505563 2.932325 ESP Fit Center 4241 is at 1.273805 -2.860957 2.932325 ESP Fit Center 4242 is at 1.577796 -3.144864 2.932325 ESP Fit Center 4243 is at 1.947110 -3.336228 2.932325 ESP Fit Center 4244 is at 2.354359 -3.420855 2.932325 ESP Fit Center 4245 is at 2.769337 -3.392469 2.932325 ESP Fit Center 4246 is at 3.161269 -3.253177 2.932325 ESP Fit Center 4247 is at 3.501087 -3.013307 2.932325 ESP Fit Center 4248 is at 3.763587 -2.690652 2.932325 ESP Fit Center 4249 is at 3.929301 -2.309139 2.932325 ESP Fit Center 4250 is at 4.254563 -1.897065 2.605006 ESP Fit Center 4251 is at 4.206152 -1.482885 2.605006 ESP Fit Center 4252 is at 4.063530 -1.091033 2.605006 ESP Fit Center 4253 is at 3.834385 -0.742635 2.605006 ESP Fit Center 4254 is at 0.770925 -1.282805 2.605006 ESP Fit Center 4255 is at 0.674758 -1.688565 2.605006 ESP Fit Center 4256 is at 0.674758 -2.105565 2.605006 ESP Fit Center 4257 is at 0.770925 -2.511324 2.605006 ESP Fit Center 4258 is at 3.531070 -3.337657 2.605006 ESP Fit Center 4259 is at 3.834385 -3.051495 2.605006 ESP Fit Center 4260 is at 4.063530 -2.703097 2.605006 ESP Fit Center 4261 is at 4.206152 -2.311245 2.605006 ESP Fit Center 4262 is at 4.454168 -1.897065 2.231570 ESP Fit Center 4263 is at 4.410560 -1.482160 2.231570 ESP Fit Center 4264 is at 4.281641 -1.085389 2.231570 ESP Fit Center 4265 is at 4.410560 -2.311969 2.231570 ESP Fit Center 4266 is at 4.536379 -1.483767 1.826369 ESP Fit Center 4267 is at 4.415824 -1.086351 1.826369 ESP Fit Center 4268 is at 0.279158 -2.872942 2.102587 ESP Fit Center 4269 is at 0.351529 -3.283377 2.102587 ESP Fit Center 4270 is at 0.559912 -3.644308 2.102587 ESP Fit Center 4271 is at 0.879174 -3.912200 2.102587 ESP Fit Center 4272 is at 0.294406 -3.836835 1.833963 ESP Fit Center 4273 is at 0.598397 -4.120742 1.833963 ESP Fit Center 4274 is at 0.967711 -4.312105 1.833963 ESP Fit Center 4275 is at 1.374959 -4.396732 1.833963 ESP Fit Center 4276 is at 0.246717 -4.179287 1.506644 ESP Fit Center 4277 is at 0.581202 -4.428302 1.506644 ESP Fit Center 4278 is at 0.964098 -4.593467 1.506644 ESP Fit Center 4279 is at 1.374763 -4.665878 1.506644 ESP Fit Center 4280 is at 0.143886 -4.355947 1.133209 ESP Fit Center 4281 is at 0.481400 -4.601165 1.133209 ESP Fit Center 4282 is at 0.862522 -4.770851 1.133209 ESP Fit Center 4283 is at 1.270595 -4.857590 1.133209 ESP Fit Center 4284 is at 1.687784 -4.857590 1.133209 ESP Fit Center 4285 is at 0.302216 -4.634407 0.728008 ESP Fit Center 4286 is at 0.668476 -4.830177 0.728008 ESP Fit Center 4287 is at 1.065891 -4.950732 0.728008 ESP Fit Center 4288 is at 1.479190 -4.991438 0.728008 ESP Fit Center 4289 is at 1.892488 -4.950732 0.728008 ESP Fit Center 4290 is at 0.064690 -4.505361 0.306613 ESP Fit Center 4291 is at 0.399190 -4.743557 0.306613 ESP Fit Center 4292 is at 0.772723 -4.914144 0.306613 ESP Fit Center 4293 is at 1.171790 -5.010957 0.306613 ESP Fit Center 4294 is at 1.581967 -5.030496 0.306613 ESP Fit Center 4295 is at 1.988429 -4.972055 0.306613 ESP Fit Center 4296 is at 0.302216 -4.634407 -0.114782 ESP Fit Center 4297 is at 0.668476 -4.830177 -0.114782 ESP Fit Center 4298 is at 1.065891 -4.950732 -0.114782 ESP Fit Center 4299 is at 1.479190 -4.991438 -0.114782 ESP Fit Center 4300 is at 1.892488 -4.950732 -0.114782 ESP Fit Center 4301 is at 0.143886 -4.355947 -0.519983 ESP Fit Center 4302 is at 0.481400 -4.601165 -0.519983 ESP Fit Center 4303 is at 0.862522 -4.770851 -0.519983 ESP Fit Center 4304 is at 1.270595 -4.857590 -0.519983 ESP Fit Center 4305 is at 1.687784 -4.857590 -0.519983 ESP Fit Center 4306 is at 0.246717 -4.179287 -0.893419 ESP Fit Center 4307 is at 0.581202 -4.428302 -0.893419 ESP Fit Center 4308 is at 0.964098 -4.593467 -0.893419 ESP Fit Center 4309 is at 1.374763 -4.665878 -0.893419 ESP Fit Center 4310 is at 1.791057 -4.641632 -0.893419 ESP Fit Center 4311 is at 0.078286 -3.481440 -1.220738 ESP Fit Center 4312 is at 0.294406 -3.836835 -1.220738 ESP Fit Center 4313 is at 0.598397 -4.120742 -1.220738 ESP Fit Center 4314 is at 0.967711 -4.312105 -1.220738 ESP Fit Center 4315 is at 1.374959 -4.396732 -1.220738 ESP Fit Center 4316 is at 1.789938 -4.368347 -1.220738 ESP Fit Center 4317 is at 0.351529 -3.283377 -1.489362 ESP Fit Center 4318 is at 0.559912 -3.644308 -1.489362 ESP Fit Center 4319 is at 0.879174 -3.912200 -1.489362 ESP Fit Center 4320 is at 1.270806 -4.054743 -1.489362 ESP Fit Center 4321 is at 0.652593 -2.872942 -1.688967 ESP Fit Center 4322 is at 0.763336 -3.286240 -1.688967 ESP Fit Center 4323 is at 1.065891 -3.588796 -1.688967 ESP Fit Center 4324 is at 3.841381 -3.930282 1.968906 ESP Fit Center 4325 is at 4.160643 -3.662390 1.968906 ESP Fit Center 4326 is at 4.369026 -3.301459 1.968906 ESP Fit Center 4327 is at 4.768716 -2.891024 1.700282 ESP Fit Center 4328 is at 3.552114 -4.386429 1.700282 ESP Fit Center 4329 is at 3.944046 -4.247136 1.700282 ESP Fit Center 4330 is at 4.283863 -4.007267 1.700282 ESP Fit Center 4331 is at 4.546363 -3.684611 1.700282 ESP Fit Center 4332 is at 4.712078 -3.303099 1.700282 ESP Fit Center 4333 is at 5.037340 -2.891024 1.372963 ESP Fit Center 4334 is at 4.988929 -2.476844 1.372963 ESP Fit Center 4335 is at 3.136939 -4.683960 1.372963 ESP Fit Center 4336 is at 3.553233 -4.659714 1.372963 ESP Fit Center 4337 is at 3.952714 -4.540117 1.372963 ESP Fit Center 4338 is at 4.313847 -4.331617 1.372963 ESP Fit Center 4339 is at 4.617161 -4.045454 1.372963 ESP Fit Center 4340 is at 4.846307 -3.697056 1.372963 ESP Fit Center 4341 is at 4.988929 -3.305205 1.372963 ESP Fit Center 4342 is at 5.236945 -2.891024 0.999528 ESP Fit Center 4343 is at 5.193337 -2.476120 0.999528 ESP Fit Center 4344 is at 5.064418 -2.079349 0.999528 ESP Fit Center 4345 is at 3.032770 -4.875672 0.999528 ESP Fit Center 4346 is at 3.449960 -4.875672 0.999528 ESP Fit Center 4347 is at 3.858033 -4.788934 0.999528 ESP Fit Center 4348 is at 4.239155 -4.619247 0.999528 ESP Fit Center 4349 is at 4.576669 -4.374029 0.999528 ESP Fit Center 4350 is at 4.855823 -4.063997 0.999528 ESP Fit Center 4351 is at 5.064418 -3.702700 0.999528 ESP Fit Center 4352 is at 5.193337 -3.305929 0.999528 ESP Fit Center 4353 is at 5.359861 -2.891024 0.594327 ESP Fit Center 4354 is at 5.319155 -2.477726 0.594327 ESP Fit Center 4355 is at 5.198601 -2.080311 0.594327 ESP Fit Center 4356 is at 2.828067 -4.968814 0.594327 ESP Fit Center 4357 is at 3.241365 -5.009521 0.594327 ESP Fit Center 4358 is at 3.654663 -4.968814 0.594327 ESP Fit Center 4359 is at 4.052079 -4.848260 0.594327 ESP Fit Center 4360 is at 4.418339 -4.652490 0.594327 ESP Fit Center 4361 is at 4.739368 -4.389027 0.594327 ESP Fit Center 4362 is at 5.002830 -4.067998 0.594327 ESP Fit Center 4363 is at 5.198601 -3.701738 0.594327 ESP Fit Center 4364 is at 5.319155 -3.304322 0.594327 ESP Fit Center 4365 is at 5.401365 -2.891024 0.172932 ESP Fit Center 4366 is at 5.362331 -2.482242 0.172932 ESP Fit Center 4367 is at 5.246640 -2.088233 0.172932 ESP Fit Center 4368 is at 5.058473 -1.723240 0.172932 ESP Fit Center 4369 is at 2.933965 -5.029039 0.172932 ESP Fit Center 4370 is at 3.344142 -5.048578 0.172932 ESP Fit Center 4371 is at 3.750605 -4.990137 0.172932 ESP Fit Center 4372 is at 4.138662 -4.855829 0.172932 ESP Fit Center 4373 is at 4.494288 -4.650508 0.172932 ESP Fit Center 4374 is at 4.804631 -4.381595 0.172932 ESP Fit Center 4375 is at 5.058473 -4.058809 0.172932 ESP Fit Center 4376 is at 5.246640 -3.693815 0.172932 ESP Fit Center 4377 is at 5.362331 -3.299807 0.172932 ESP Fit Center 4378 is at 5.359861 -2.891024 -0.248464 ESP Fit Center 4379 is at 5.319155 -2.477726 -0.248464 ESP Fit Center 4380 is at 5.198601 -2.080311 -0.248464 ESP Fit Center 4381 is at 5.002830 -1.714051 -0.248464 ESP Fit Center 4382 is at 2.828067 -4.968814 -0.248464 ESP Fit Center 4383 is at 3.241365 -5.009521 -0.248464 ESP Fit Center 4384 is at 3.654663 -4.968814 -0.248464 ESP Fit Center 4385 is at 4.052079 -4.848260 -0.248464 ESP Fit Center 4386 is at 4.418339 -4.652490 -0.248464 ESP Fit Center 4387 is at 4.739368 -4.389027 -0.248464 ESP Fit Center 4388 is at 5.002830 -4.067998 -0.248464 ESP Fit Center 4389 is at 5.198601 -3.701738 -0.248464 ESP Fit Center 4390 is at 5.319155 -3.304322 -0.248464 ESP Fit Center 4391 is at 5.236945 -2.891024 -0.653665 ESP Fit Center 4392 is at 5.193337 -2.476120 -0.653665 ESP Fit Center 4393 is at 5.064418 -2.079349 -0.653665 ESP Fit Center 4394 is at 4.855823 -1.718052 -0.653665 ESP Fit Center 4395 is at 2.624697 -4.788934 -0.653665 ESP Fit Center 4396 is at 3.032770 -4.875672 -0.653665 ESP Fit Center 4397 is at 3.449960 -4.875672 -0.653665 ESP Fit Center 4398 is at 3.858033 -4.788934 -0.653665 ESP Fit Center 4399 is at 4.239155 -4.619247 -0.653665 ESP Fit Center 4400 is at 4.576669 -4.374029 -0.653665 ESP Fit Center 4401 is at 4.855823 -4.063997 -0.653665 ESP Fit Center 4402 is at 5.064418 -3.702700 -0.653665 ESP Fit Center 4403 is at 5.193337 -3.305929 -0.653665 ESP Fit Center 4404 is at 5.037340 -2.891024 -1.027100 ESP Fit Center 4405 is at 4.988929 -2.476844 -1.027100 ESP Fit Center 4406 is at 4.846307 -2.084993 -1.027100 ESP Fit Center 4407 is at 2.726274 -4.611549 -1.027100 ESP Fit Center 4408 is at 3.136939 -4.683960 -1.027100 ESP Fit Center 4409 is at 3.553233 -4.659714 -1.027100 ESP Fit Center 4410 is at 3.952714 -4.540117 -1.027100 ESP Fit Center 4411 is at 4.313847 -4.331617 -1.027100 ESP Fit Center 4412 is at 4.617161 -4.045454 -1.027100 ESP Fit Center 4413 is at 4.846307 -3.697056 -1.027100 ESP Fit Center 4414 is at 4.988929 -3.305205 -1.027100 ESP Fit Center 4415 is at 4.768716 -2.891024 -1.354419 ESP Fit Center 4416 is at 4.712078 -2.478950 -1.354419 ESP Fit Center 4417 is at 2.729887 -4.330187 -1.354419 ESP Fit Center 4418 is at 3.137135 -4.414814 -1.354419 ESP Fit Center 4419 is at 3.552114 -4.386429 -1.354419 ESP Fit Center 4420 is at 3.944046 -4.247136 -1.354419 ESP Fit Center 4421 is at 4.283863 -4.007267 -1.354419 ESP Fit Center 4422 is at 4.546363 -3.684611 -1.354419 ESP Fit Center 4423 is at 4.712078 -3.303099 -1.354419 ESP Fit Center 4424 is at 4.441397 -2.891024 -1.623043 ESP Fit Center 4425 is at 4.369026 -2.480589 -1.623043 ESP Fit Center 4426 is at 3.032982 -4.072825 -1.623043 ESP Fit Center 4427 is at 3.449749 -4.072825 -1.623043 ESP Fit Center 4428 is at 3.841381 -3.930282 -1.623043 ESP Fit Center 4429 is at 4.160643 -3.662390 -1.623043 ESP Fit Center 4430 is at 4.369026 -3.301459 -1.623043 ESP Fit Center 4431 is at 4.067961 -2.891024 -1.822648 ESP Fit Center 4432 is at 3.241365 -3.717621 -1.822648 ESP Fit Center 4433 is at 3.654663 -3.606878 -1.822648 ESP Fit Center 4434 is at 3.957219 -3.304322 -1.822648 ESP Fit Center 4435 is at 3.662760 -2.891024 -1.945565 ESP Fit Center 4436 is at 3.452063 -3.255963 -1.945565 ESP Fit Center 4437 is at -1.221443 -0.128336 2.700329 ESP Fit Center 4438 is at -0.799070 -0.128336 2.667088 ESP Fit Center 4439 is at -1.010256 0.237450 2.667088 ESP Fit Center 4440 is at -1.432629 0.237450 2.667088 ESP Fit Center 4441 is at -1.010256 -0.494122 2.667088 ESP Fit Center 4442 is at -0.387097 -0.128336 2.568182 ESP Fit Center 4443 is at -0.498878 0.288837 2.568182 ESP Fit Center 4444 is at -0.804270 0.594228 2.568182 ESP Fit Center 4445 is at -1.221443 0.706010 2.568182 ESP Fit Center 4446 is at -1.638616 0.594228 2.568182 ESP Fit Center 4447 is at -0.804270 -0.850901 2.568182 ESP Fit Center 4448 is at -0.282445 0.659576 2.406047 ESP Fit Center 4449 is at -0.608556 0.933215 2.406047 ESP Fit Center 4450 is at -1.434296 -1.335488 -2.405389 ESP Fit Center 4451 is at -2.055789 -0.128336 -2.567524 ESP Fit Center 4452 is at -1.944008 -0.545509 -2.567524 ESP Fit Center 4453 is at -1.638616 -0.850901 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ESP Fit Center 4490 is at -1.271739 1.138816 2.531701 ESP Fit Center 4491 is at -2.487623 2.513216 -2.319404 ESP Fit Center 4492 is at -2.307000 2.200368 -2.540775 ESP Fit Center 4493 is at -2.633110 1.926728 -2.540775 ESP Fit Center 4494 is at -2.845964 1.558055 -2.540775 ESP Fit Center 4495 is at -2.919887 1.138816 -2.540775 ESP Fit Center 4496 is at -2.845964 0.719576 -2.540775 ESP Fit Center 4497 is at -2.633110 0.350903 -2.540775 ESP Fit Center 4498 is at -2.307000 0.077264 -2.540775 ESP Fit Center 4499 is at -0.859767 1.138816 -2.702910 ESP Fit Center 4500 is at -0.971548 1.555989 -2.702910 ESP Fit Center 4501 is at -1.276940 1.861381 -2.702910 ESP Fit Center 4502 is at -1.694112 1.973162 -2.702910 ESP Fit Center 4503 is at -2.111285 1.861381 -2.702910 ESP Fit Center 4504 is at -2.416677 1.555989 -2.702910 ESP Fit Center 4505 is at -2.528458 1.138816 -2.702910 ESP Fit Center 4506 is at -2.416677 0.721643 -2.702910 ESP Fit Center 4507 is at -2.111285 0.416251 -2.702910 ESP Fit Center 4508 is at -1.694112 0.304470 -2.702910 ESP Fit Center 4509 is at -1.276940 0.416251 -2.702910 ESP Fit Center 4510 is at -0.971548 0.721643 -2.702910 ESP Fit Center 4511 is at -1.271739 1.138816 -2.801816 ESP Fit Center 4512 is at -1.482926 1.504602 -2.801816 ESP Fit Center 4513 is at -1.905299 1.504602 -2.801816 ESP Fit Center 4514 is at -2.116486 1.138816 -2.801816 ESP Fit Center 4515 is at -1.905299 0.773030 -2.801816 ESP Fit Center 4516 is at -1.482926 0.773030 -2.801816 ESP Fit Center 4517 is at -1.694112 1.138816 -2.835058 ESP Fit Center 4518 is at -2.208680 -2.375752 2.796147 ESP Fit Center 4519 is at -1.786307 -2.375752 2.762906 ESP Fit Center 4520 is at -1.997494 -2.009966 2.762906 ESP Fit Center 4521 is at -2.419867 -2.009966 2.762906 ESP Fit Center 4522 is at -2.631053 -2.375752 2.762906 ESP Fit Center 4523 is at -2.419867 -2.741538 2.762906 ESP Fit Center 4524 is at -1.997494 -2.741538 2.762906 ESP Fit Center 4525 is at -1.374334 -2.375752 2.664000 ESP Fit Center 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4580 is at -0.180804 -3.187591 -1.490873 ESP Fit Center 4581 is at -0.347359 -2.800586 -1.813041 ESP Fit Center 4582 is at -5.905008 0.961808 0.487866 ESP Fit Center 4583 is at -5.849746 1.130875 0.065493 ESP Fit Center 4584 is at -6.033165 0.760431 0.065493 ESP Fit Center 4585 is at -6.157886 0.366329 0.065493 ESP Fit Center 4586 is at -5.905008 0.961808 -0.356881 ESP Fit Center 4587 is at -6.065146 0.575198 -0.356881 ESP Fit Center 4588 is at -6.162835 0.168298 -0.356881 ESP Fit Center 4589 is at -6.195667 -0.248875 -0.356881 ESP Fit Center 4590 is at -6.162835 -0.666048 -0.356881 ESP Fit Center 4591 is at -6.065146 -1.072949 -0.356881 ESP Fit Center 4592 is at -5.905008 -1.459558 -0.356881 ESP Fit Center 4593 is at -5.686361 -1.816357 -0.356881 ESP Fit Center 4594 is at -5.414591 -2.134558 -0.356881 ESP Fit Center 4595 is at -5.096390 -2.406328 -0.356881 ESP Fit Center 4596 is at -5.787267 0.973287 -0.768853 ESP Fit Center 4597 is at -5.957628 0.584905 -0.768853 ESP Fit Center 4598 is at -6.061739 0.173779 -0.768853 ESP Fit Center 4599 is at -6.096761 -0.248875 -0.768853 ESP Fit Center 4600 is at -6.061739 -0.671530 -0.768853 ESP Fit Center 4601 is at -5.555305 -1.826083 -0.768853 ESP Fit Center 4602 is at -5.268068 -2.138106 -0.768853 ESP Fit Center 4603 is at -4.933391 -2.398595 -0.768853 ESP Fit Center 4604 is at -5.612321 0.953984 -1.160282 ESP Fit Center 4605 is at -2.088516 3.841811 1.840552 ESP Fit Center 4606 is at -2.390821 3.539507 1.840552 ESP Fit Center 4607 is at -1.612587 4.413356 1.518384 ESP Fit Center 4608 is at -1.990330 4.240847 1.518384 ESP Fit Center 4609 is at -2.328599 3.999966 1.518384 ESP Fit Center 4610 is at -2.615169 3.699421 1.518384 ESP Fit Center 4611 is at -0.480409 4.718317 1.157138 ESP Fit Center 4612 is at -0.898157 4.754865 1.157138 ESP Fit Center 4613 is at -1.315906 4.718317 1.157138 ESP Fit Center 4614 is at 1.360202 3.571310 0.765709 ESP Fit Center 4615 is at 1.128239 3.926355 0.765709 ESP Fit Center 4616 is at 0.841002 4.238378 0.765709 ESP Fit Center 4617 is at 0.506325 4.498868 0.765709 ESP Fit Center 4618 is at 0.133338 4.700718 0.765709 ESP Fit Center 4619 is at -0.267787 4.838424 0.765709 ESP Fit Center 4620 is at -0.686105 4.908230 0.765709 ESP Fit Center 4621 is at 1.259296 3.916629 0.353736 ESP Fit Center 4622 is at 0.987526 4.234831 0.353736 ESP Fit Center 4623 is at 0.669324 4.506600 0.353736 ESP Fit Center 4624 is at 0.312526 4.725247 0.353736 ESP Fit Center 4625 is at -0.074083 4.885386 0.353736 ESP Fit Center 4626 is at -0.480984 4.983074 0.353736 ESP Fit Center 4627 is at 1.310252 3.902508 -0.068637 ESP Fit Center 4628 is at 1.047251 4.221415 -0.068637 ESP Fit Center 4629 is at 0.738652 4.496438 -0.068637 ESP Fit Center 4630 is at 0.391686 4.721131 -0.068637 ESP Fit Center 4631 is at 0.014489 4.890226 -0.068637 ESP Fit Center 4632 is at -0.384101 4.999760 -0.068637 ESP Fit Center 4633 is at 0.987526 4.234831 -0.491010 ESP Fit Center 4634 is at 0.669324 4.506600 -0.491010 ESP Fit Center 4635 is at 0.312526 4.725247 -0.491010 ESP Fit Center 4636 is at -0.074083 4.885386 -0.491010 ESP Fit Center 4637 is at 0.506325 4.498868 -0.902983 ESP Fit Center 4638 is at 0.133338 4.700718 -0.902983 ESP Fit Center 4639 is at 0.304702 4.432560 -1.294411 ESP Fit Center 4640 is at -0.075353 4.609783 -1.294411 ESP Fit Center 4641 is at 0.009253 4.336098 -1.655657 ESP Fit Center 4642 is at -0.069791 4.069267 -1.977825 ESP Fit Center 4643 is at -0.473323 4.210468 -1.977825 ESP Fit Center 4644 is at -0.487406 3.882091 -2.252983 ESP Fit Center 4645 is at -0.685304 3.556300 -2.474354 ESP Fit Center 4646 is at -2.050008 2.768387 -2.474354 ESP Fit Center 4647 is at -0.898157 3.183493 -2.636489 ESP Fit Center 4648 is at -1.315330 3.071712 -2.636489 ESP Fit Center 4649 is at -1.620722 2.766320 -2.636489 ESP Fit Center 4650 is at -1.732503 2.349148 -2.636489 ESP Fit Center 4651 is at -1.109344 2.714933 -2.735395 ESP Fit Center 4652 is at -1.320530 2.349148 -2.735395 ESP Fit Center 4653 is at 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0.668150 ESP Fit Center 4672 is at -5.726433 1.616010 0.668150 ESP Fit Center 4673 is at -5.759265 1.198837 0.668150 ESP Fit Center 4674 is at -5.721484 1.814041 0.245777 ESP Fit Center 4675 is at -5.784584 1.405520 0.245777 ESP Fit Center 4676 is at -3.092507 1.198837 -2.454223 ESP Fit Center 4677 is at -2.998710 -2.837776 2.835749 ESP Fit Center 4678 is at -2.577315 -2.837776 2.794245 ESP Fit Center 4679 is at -2.788013 -2.472837 2.794245 ESP Fit Center 4680 is at -3.209408 -2.472837 2.794245 ESP Fit Center 4681 is at -3.420105 -2.837776 2.794245 ESP Fit Center 4682 is at -3.209408 -3.202714 2.794245 ESP Fit Center 4683 is at -2.788013 -3.202714 2.794245 ESP Fit Center 4684 is at -2.998710 -2.011179 2.671329 ESP Fit Center 4685 is at -3.412008 -2.121922 2.671329 ESP Fit Center 4686 is at -3.714564 -2.424477 2.671329 ESP Fit Center 4687 is at -3.825306 -2.837776 2.671329 ESP Fit Center 4688 is at -3.714564 -3.251074 2.671329 ESP Fit Center 4689 is at -3.412008 -3.553629 2.671329 ESP Fit Center 4690 is at -2.998710 -3.664372 2.671329 ESP Fit Center 4691 is at -2.585412 -3.553629 2.671329 ESP Fit Center 4692 is at -2.282857 -3.251074 2.671329 ESP Fit Center 4693 is at -3.598726 -1.798518 2.471723 ESP Fit Center 4694 is at -3.917988 -2.066410 2.471723 ESP Fit Center 4695 is at -4.126371 -2.427341 2.471723 ESP Fit Center 4696 is at -4.198742 -2.837776 2.471723 ESP Fit Center 4697 is at -4.126371 -3.248211 2.471723 ESP Fit Center 4698 is at -3.917988 -3.609141 2.471723 ESP Fit Center 4699 is at -3.598726 -3.877034 2.471723 ESP Fit Center 4700 is at -3.207094 -4.019576 2.471723 ESP Fit Center 4701 is at -2.790327 -4.019576 2.471723 ESP Fit Center 4702 is at -2.398694 -3.877034 2.471723 ESP Fit Center 4703 is at -4.399614 -2.229277 2.203099 ESP Fit Center 4704 is at -4.511835 -2.629801 2.203099 ESP Fit Center 4705 is at -4.511835 -3.045750 2.203099 ESP Fit Center 4706 is at -4.399614 -3.446274 2.203099 ESP Fit Center 4707 is at -4.183493 -3.801668 2.203099 ESP Fit Center 4708 is at -3.879503 -4.085575 2.203099 ESP Fit Center 4709 is at -3.510189 -4.276938 2.203099 ESP Fit Center 4710 is at -3.102940 -4.361566 2.203099 ESP Fit Center 4711 is at -2.687962 -4.333180 2.203099 ESP Fit Center 4712 is at -2.296030 -4.193888 2.203099 ESP Fit Center 4713 is at -4.782541 -2.629276 1.875781 ESP Fit Center 4714 is at -4.782541 -3.046275 1.875781 ESP Fit Center 4715 is at -4.686374 -3.452035 1.875781 ESP Fit Center 4716 is at -4.499225 -3.824680 1.875781 ESP Fit Center 4717 is at -4.231183 -4.144120 1.875781 ESP Fit Center 4718 is at -3.896697 -4.393135 1.875781 ESP Fit Center 4719 is at -3.513801 -4.558300 1.875781 ESP Fit Center 4720 is at -3.103137 -4.630711 1.875781 ESP Fit Center 4721 is at -2.686843 -4.606465 1.875781 ESP Fit Center 4722 is at -2.287361 -4.486868 1.875781 ESP Fit Center 4723 is at -4.994290 -2.837776 1.502345 ESP Fit Center 4724 is at -4.950682 -3.252680 1.502345 ESP Fit Center 4725 is at -4.821763 -3.649451 1.502345 ESP Fit Center 4726 is at 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1.610438 ESP Fit Center 5068 is at -6.272431 -0.559517 1.610438 ESP Fit Center 5069 is at -6.228823 -0.974421 1.610438 ESP Fit Center 5070 is at -6.099904 -1.371192 1.610438 ESP Fit Center 5071 is at -5.891309 -1.732489 1.610438 ESP Fit Center 5072 is at -5.612155 -2.042522 1.610438 ESP Fit Center 5073 is at -5.274641 -2.287740 1.610438 ESP Fit Center 5074 is at -5.774854 0.938486 1.205237 ESP Fit Center 5075 is at -6.038317 0.617457 1.205237 ESP Fit Center 5076 is at -6.234087 0.251197 1.205237 ESP Fit Center 5077 is at -6.354641 -0.146219 1.205237 ESP Fit Center 5078 is at -6.395348 -0.559517 1.205237 ESP Fit Center 5079 is at -6.354641 -0.972815 1.205237 ESP Fit Center 5080 is at -6.234087 -1.370230 1.205237 ESP Fit Center 5081 is at -6.038317 -1.736490 1.205237 ESP Fit Center 5082 is at -5.774854 -2.057520 1.205237 ESP Fit Center 5083 is at -5.453825 -2.320982 1.205237 ESP Fit Center 5084 is at -5.087565 -2.516752 1.205237 ESP Fit Center 5085 is at -5.974726 0.775707 0.783842 ESP Fit Center 5086 is at -6.196736 0.430252 0.783842 ESP Fit Center 5087 is at -6.349356 0.049025 0.783842 ESP Fit Center 5088 is at -6.427071 -0.354196 0.783842 ESP Fit Center 5089 is at -6.427071 -0.764838 0.783842 ESP Fit Center 5090 is at -6.349356 -1.168059 0.783842 ESP Fit Center 5091 is at -6.196736 -1.549286 0.783842 ESP Fit Center 5092 is at -5.974726 -1.894740 0.783842 ESP Fit Center 5093 is at -5.691351 -2.191936 0.783842 ESP Fit Center 5094 is at -5.356851 -2.430132 0.783842 ESP Fit Center 5095 is at -6.234087 0.251197 0.362447 ESP Fit Center 5096 is at -6.354641 -0.146219 0.362447 ESP Fit Center 5097 is at -6.395348 -0.559517 0.362447 ESP Fit Center 5098 is at -6.354641 -0.972815 0.362447 ESP Fit Center 5099 is at -6.234087 -1.370230 0.362447 ESP Fit Center 5100 is at -6.038317 -1.736490 0.362447 ESP Fit Center 5101 is at -5.774854 -2.057520 0.362447 ESP Fit Center 5102 is at -5.453825 -2.320982 0.362447 ESP Fit Center 5103 is at -6.228823 -0.144613 -0.042754 ESP Fit Center 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ESP Fit Center 5159 is at -2.521056 4.898579 -1.221632 ESP Fit Center 5160 is at -2.858569 4.653361 -1.221632 ESP Fit Center 5161 is at -3.137724 4.343329 -1.221632 ESP Fit Center 5162 is at -3.346319 3.982032 -1.221632 ESP Fit Center 5163 is at -0.450784 4.610949 -1.595067 ESP Fit Center 5164 is at -0.811917 4.819449 -1.595067 ESP Fit Center 5165 is at -1.211398 4.939046 -1.595067 ESP Fit Center 5166 is at -1.627693 4.963292 -1.595067 ESP Fit Center 5167 is at -2.038357 4.890881 -1.595067 ESP Fit Center 5168 is at -2.421253 4.725716 -1.595067 ESP Fit Center 5169 is at -2.755738 4.476701 -1.595067 ESP Fit Center 5170 is at -3.023781 4.157260 -1.595067 ESP Fit Center 5171 is at -3.210930 3.784616 -1.595067 ESP Fit Center 5172 is at -0.480768 4.286599 -1.922386 ESP Fit Center 5173 is at -0.820585 4.526468 -1.922386 ESP Fit Center 5174 is at -1.212517 4.665761 -1.922386 ESP Fit Center 5175 is at -1.627496 4.694146 -1.922386 ESP Fit Center 5176 is at -2.034744 4.609519 -1.922386 ESP Fit Center 5177 is at -2.404059 4.418156 -1.922386 ESP Fit Center 5178 is at -2.708049 4.134249 -1.922386 ESP Fit Center 5179 is at -2.924169 3.778854 -1.922386 ESP Fit Center 5180 is at -3.036391 3.378330 -1.922386 ESP Fit Center 5181 is at -0.923250 4.209614 -2.191010 ESP Fit Center 5182 is at -1.314883 4.352157 -2.191010 ESP Fit Center 5183 is at -1.731649 4.352157 -2.191010 ESP Fit Center 5184 is at -2.123282 4.209614 -2.191010 ESP Fit Center 5185 is at -2.442544 3.941722 -2.191010 ESP Fit Center 5186 is at -2.650927 3.580791 -2.191010 ESP Fit Center 5187 is at -2.723298 3.170356 -2.191010 ESP Fit Center 5188 is at -2.650927 2.759921 -2.191010 ESP Fit Center 5189 is at -1.109968 3.886210 -2.390615 ESP Fit Center 5190 is at -1.523266 3.996952 -2.390615 ESP Fit Center 5191 is at -1.936564 3.886210 -2.390615 ESP Fit Center 5192 is at -2.239119 3.583654 -2.390615 ESP Fit Center 5193 is at -2.349862 3.170356 -2.390615 ESP Fit Center 5194 is at -2.239119 2.757058 -2.390615 ESP Fit Center 5195 is at -1.312568 3.535295 -2.513532 ESP Fit Center 5196 is at -1.733963 3.535295 -2.513532 ESP Fit Center 5197 is at -1.944661 3.170356 -2.513532 ESP Fit Center 5198 is at 1.444072 3.782287 -0.312182 ESP Fit Center 5199 is at 1.509335 3.774855 -0.733577 ESP Fit Center 5200 is at 1.198992 4.043768 -0.733577 ESP Fit Center 5201 is at 1.707535 3.461258 -1.154972 ESP Fit Center 5202 is at 1.444072 3.782287 -1.154972 ESP Fit Center 5203 is at 1.123043 4.045749 -1.154972 ESP Fit Center 5204 is at 0.756783 4.241520 -1.154972 ESP Fit Center 5205 is at 1.560527 3.457257 -1.560173 ESP Fit Center 5206 is at 1.281373 3.767289 -1.560173 ESP Fit Center 5207 is at 0.943859 4.012507 -1.560173 ESP Fit Center 5208 is at 0.562737 4.182193 -1.560173 ESP Fit Center 5209 is at 1.321865 3.438714 -1.933609 ESP Fit Center 5210 is at 1.018551 3.724877 -1.933609 ESP Fit Center 5211 is at 0.657418 3.933377 -1.933609 ESP Fit Center 5212 is at 0.257937 4.052974 -1.933609 ESP Fit Center 5213 is at 0.988567 3.400527 -2.260928 ESP Fit Center 5214 is at 0.648750 3.640396 -2.260928 ESP Fit Center 5215 is at 0.256818 3.779689 -2.260928 ESP Fit Center 5216 is at -0.158161 3.808074 -2.260928 ESP Fit Center 5217 is at 0.546085 3.323542 -2.529552 ESP Fit Center 5218 is at 0.154453 3.466085 -2.529552 ESP Fit Center 5219 is at -0.262314 3.466085 -2.529552 ESP Fit Center 5220 is at 0.359367 3.000138 -2.729157 ESP Fit Center 5221 is at -0.053931 3.110880 -2.729157 ESP Fit Center 5222 is at -0.467229 3.000138 -2.729157 ESP Fit Center 5223 is at -0.769784 1.870986 -2.729157 ESP Fit Center 5224 is at 0.156767 2.649223 -2.852073 ESP Fit Center 5225 is at -0.264628 2.649223 -2.852073 ESP Fit Center 5226 is at -0.475326 2.284284 -2.852073 ESP Fit Center 5227 is at -0.557335 2.551013 3.102714 ESP Fit Center 5228 is at -0.135940 2.551013 3.061210 ESP Fit Center 5229 is at -0.346637 2.915952 3.061210 ESP Fit Center 5230 is at -0.768032 2.915952 3.061210 ESP Fit Center 5231 is at -0.978730 2.551013 3.061210 ESP Fit Center 5232 is at -0.768032 2.186074 3.061210 ESP Fit Center 5233 is at -0.346637 2.186074 3.061210 ESP Fit Center 5234 is at 0.269262 2.551013 2.938294 ESP Fit Center 5235 is at 0.158519 2.964311 2.938294 ESP Fit Center 5236 is at -0.144037 3.266866 2.938294 ESP Fit Center 5237 is at -0.557335 3.377609 2.938294 ESP Fit Center 5238 is at -0.970633 3.266866 2.938294 ESP Fit Center 5239 is at -1.273188 2.964311 2.938294 ESP Fit Center 5240 is at -1.383931 2.551013 2.938294 ESP Fit Center 5241 is at -1.273188 2.137715 2.938294 ESP Fit Center 5242 is at -0.970633 1.835160 2.938294 ESP Fit Center 5243 is at -0.557335 1.724417 2.938294 ESP Fit Center 5244 is at -0.144037 1.835160 2.938294 ESP Fit Center 5245 is at 0.158519 2.137715 2.938294 ESP Fit Center 5246 is at 0.642697 2.551013 2.738688 ESP Fit Center 5247 is at 0.570326 2.961448 2.738688 ESP Fit Center 5248 is at 0.361943 3.322379 2.738688 ESP Fit Center 5249 is at 0.042681 3.590271 2.738688 ESP Fit Center 5250 is at -0.348951 3.732814 2.738688 ESP Fit Center 5251 is at -0.765718 3.732814 2.738688 ESP Fit Center 5252 is at -1.157350 3.590271 2.738688 ESP Fit Center 5253 is at -1.476612 3.322379 2.738688 ESP Fit Center 5254 is at -1.684996 2.961448 2.738688 ESP Fit Center 5255 is at -1.757366 2.551013 2.738688 ESP Fit Center 5256 is at -1.684996 2.140578 2.738688 ESP Fit Center 5257 is at -1.476612 1.779648 2.738688 ESP Fit Center 5258 is at -1.157350 1.511755 2.738688 ESP Fit Center 5259 is at -0.765718 1.369213 2.738688 ESP Fit Center 5260 is at -0.348951 1.369213 2.738688 ESP Fit Center 5261 is at 0.042681 1.511755 2.738688 ESP Fit Center 5262 is at 0.361943 1.779648 2.738688 ESP Fit Center 5263 is at 0.570326 2.140578 2.738688 ESP Fit Center 5264 is at 0.970016 2.551013 2.470065 ESP Fit Center 5265 is at 0.913378 2.963087 2.470065 ESP Fit Center 5266 is at 0.747663 3.344600 2.470065 ESP Fit Center 5267 is at 0.485163 3.667256 2.470065 ESP Fit Center 5268 is at 0.145346 3.907125 2.470065 ESP Fit Center 5269 is at -0.246586 4.046418 2.470065 ESP Fit Center 5270 is at -0.661565 4.074803 2.470065 ESP Fit Center 5271 is at -1.068813 3.990176 2.470065 ESP Fit Center 5272 is at -1.438128 3.798813 2.470065 ESP Fit Center 5273 is at -1.742118 3.514906 2.470065 ESP Fit Center 5274 is at -1.958238 3.159511 2.470065 ESP Fit Center 5275 is at -0.661565 1.027223 2.470065 ESP Fit Center 5276 is at -0.246586 1.055608 2.470065 ESP Fit Center 5277 is at 1.047607 3.357045 2.142746 ESP Fit Center 5278 is at 0.818462 3.705443 2.142746 ESP Fit Center 5279 is at 0.515147 3.991606 2.142746 ESP Fit Center 5280 is at 0.154014 4.200106 2.142746 ESP Fit Center 5281 is at -0.245467 4.319703 2.142746 ESP Fit Center 5282 is at -0.661761 4.343949 2.142746 ESP Fit Center 5283 is at -1.072426 4.271538 2.142746 ESP Fit Center 5284 is at -1.455322 4.106373 2.142746 ESP Fit Center 5285 is at -1.789807 3.857358 2.142746 ESP Fit Center 5286 is at -2.057849 3.537917 2.142746 ESP Fit Center 5287 is at 1.265718 3.362689 1.769310 ESP Fit Center 5288 is at 1.057123 3.723986 1.769310 ESP Fit Center 5289 is at 0.777969 4.034018 1.769310 ESP Fit Center 5290 is at 0.440455 4.279236 1.769310 ESP Fit Center 5291 is at 0.059333 4.448922 1.769310 ESP Fit Center 5292 is at -0.348740 4.535661 1.769310 ESP Fit Center 5293 is at -0.765930 4.535661 1.769310 ESP Fit Center 5294 is at -1.174003 4.448922 1.769310 ESP Fit Center 5295 is at -1.555125 4.279236 1.769310 ESP Fit Center 5296 is at 1.204131 3.727987 1.364109 ESP Fit Center 5297 is at 0.940668 4.049016 1.364109 ESP Fit Center 5298 is at 0.619639 4.312478 1.364109 ESP Fit Center 5299 is at 0.253379 4.508248 1.364109 ESP Fit Center 5300 is at -0.144037 4.628803 1.364109 ESP Fit Center 5301 is at -0.557335 4.669509 1.364109 ESP Fit Center 5302 is at 1.259773 3.718797 0.942714 ESP Fit Center 5303 is at 1.005931 4.041584 0.942714 ESP Fit Center 5304 is at 0.695588 4.310497 0.942714 ESP Fit Center 5305 is at -3.200439 1.521083 3.439597 ESP Fit Center 5306 is at -2.779044 1.521083 3.398093 ESP Fit Center 5307 is at -2.989742 1.886022 3.398093 ESP Fit Center 5308 is at -3.411137 1.886022 3.398093 ESP Fit Center 5309 is at -3.621835 1.521083 3.398093 ESP Fit Center 5310 is at -3.411137 1.156144 3.398093 ESP Fit Center 5311 is at -2.989742 1.156144 3.398093 ESP Fit Center 5312 is at -2.373843 1.521083 3.275177 ESP Fit Center 5313 is at -2.484586 1.934381 3.275177 ESP Fit Center 5314 is at -2.787141 2.236936 3.275177 ESP Fit Center 5315 is at -3.200439 2.347679 3.275177 ESP Fit Center 5316 is at -3.613738 2.236936 3.275177 ESP Fit Center 5317 is at -3.916293 1.934381 3.275177 ESP Fit Center 5318 is at -4.027036 1.521083 3.275177 ESP Fit Center 5319 is at -3.916293 1.107785 3.275177 ESP Fit Center 5320 is at -3.613738 0.805230 3.275177 ESP Fit Center 5321 is at -3.200439 0.694487 3.275177 ESP Fit Center 5322 is at -2.787141 0.805230 3.275177 ESP Fit Center 5323 is at -2.484586 1.107785 3.275177 ESP Fit Center 5324 is at -2.000408 1.521083 3.075571 ESP Fit Center 5325 is at -2.072779 1.931518 3.075571 ESP Fit Center 5326 is at -2.281162 2.292448 3.075571 ESP Fit Center 5327 is at -2.600424 2.560341 3.075571 ESP Fit Center 5328 is at -2.992056 2.702883 3.075571 ESP Fit Center 5329 is at -3.408823 2.702883 3.075571 ESP Fit Center 5330 is at -3.800455 2.560341 3.075571 ESP Fit Center 5331 is at -4.119717 2.292448 3.075571 ESP Fit Center 5332 is at -4.328100 1.931518 3.075571 ESP Fit Center 5333 is at -4.400471 1.521083 3.075571 ESP Fit Center 5334 is at -4.328100 1.110648 3.075571 ESP Fit Center 5335 is at -4.119717 0.749717 3.075571 ESP Fit Center 5336 is at -3.800455 0.481825 3.075571 ESP Fit Center 5337 is at -3.408823 0.339282 3.075571 ESP Fit Center 5338 is at -2.992056 0.339282 3.075571 ESP Fit Center 5339 is at -2.600424 0.481825 3.075571 ESP Fit Center 5340 is at -2.281162 0.749717 3.075571 ESP Fit Center 5341 is at -2.072779 1.110648 3.075571 ESP Fit Center 5342 is at -1.673089 1.521083 2.806948 ESP Fit Center 5343 is at -1.729727 1.933157 2.806948 ESP Fit Center 5344 is at -1.895441 2.314670 2.806948 ESP Fit Center 5345 is at -2.157942 2.637326 2.806948 ESP Fit Center 5346 is at -2.497759 2.877195 2.806948 ESP Fit Center 5347 is at -2.889691 3.016488 2.806948 ESP Fit Center 5348 is at -3.304670 3.044873 2.806948 ESP Fit Center 5349 is at -3.711918 2.960246 2.806948 ESP Fit Center 5350 is at -4.081233 2.768882 2.806948 ESP Fit Center 5351 is at -4.385223 2.484976 2.806948 ESP Fit Center 5352 is at -4.601343 2.129581 2.806948 ESP Fit Center 5353 is at -4.713564 1.729057 2.806948 ESP Fit Center 5354 is at -4.713564 1.313109 2.806948 ESP Fit Center 5355 is at -4.601343 0.912585 2.806948 ESP Fit Center 5356 is at -4.385223 0.557190 2.806948 ESP Fit Center 5357 is at -4.081233 0.273283 2.806948 ESP Fit Center 5358 is at -3.711918 0.081920 2.806948 ESP Fit Center 5359 is at -3.304670 -0.002707 2.806948 ESP Fit Center 5360 is at -2.889691 0.025678 2.806948 ESP Fit Center 5361 is at -2.497759 0.164971 2.806948 ESP Fit Center 5362 is at -2.157942 0.404840 2.806948 ESP Fit Center 5363 is at -1.895441 0.727496 2.806948 ESP Fit Center 5364 is at -1.729727 1.109009 2.806948 ESP Fit Center 5365 is at -2.127958 2.961676 2.479629 ESP Fit Center 5366 is at -2.489090 3.170176 2.479629 ESP Fit Center 5367 is at -2.888572 3.289772 2.479629 ESP Fit Center 5368 is at -3.304866 3.314019 2.479629 ESP Fit Center 5369 is at -3.715531 3.241608 2.479629 ESP Fit Center 5370 is at -4.098427 3.076442 2.479629 ESP Fit Center 5371 is at -4.432912 2.827427 2.479629 ESP Fit Center 5372 is at -4.700954 2.507987 2.479629 ESP Fit Center 5373 is at -4.888103 2.135342 2.479629 ESP Fit Center 5374 is at -4.984270 1.729583 2.479629 ESP Fit Center 5375 is at -4.984270 1.312583 2.479629 ESP Fit Center 5376 is at -4.888103 0.906824 2.479629 ESP Fit Center 5377 is at -2.583771 3.418992 2.106193 ESP Fit Center 5378 is at -2.991845 3.505731 2.106193 ESP Fit Center 5379 is at -3.409034 3.505731 2.106193 ESP Fit Center 5380 is at -3.817108 3.418992 2.106193 ESP Fit Center 5381 is at -4.198229 3.249306 2.106193 ESP Fit Center 5382 is at -4.535743 3.004088 2.106193 ESP Fit Center 5383 is at -4.814897 2.694055 2.106193 ESP Fit Center 5384 is at -5.023492 2.332758 2.106193 ESP Fit Center 5385 is at -5.152411 1.935987 2.106193 ESP Fit Center 5386 is at -5.196019 1.521083 2.106193 ESP Fit Center 5387 is at -5.152411 1.106179 2.106193 ESP Fit Center 5388 is at -2.787141 3.598873 1.700992 ESP Fit Center 5389 is at -3.200439 3.639579 1.700992 ESP Fit Center 5390 is at -3.613738 3.598873 1.700992 ESP Fit Center 5391 is at -4.011153 3.478318 1.700992 ESP Fit Center 5392 is at -4.377413 3.282548 1.700992 ESP Fit Center 5393 is at -4.698443 3.019086 1.700992 ESP Fit Center 5394 is at -4.961905 2.698056 1.700992 ESP Fit Center 5395 is at -5.157675 2.331796 1.700992 ESP Fit Center 5396 is at -5.278229 1.934381 1.700992 ESP Fit Center 5397 is at -3.507840 3.659097 1.279597 ESP Fit Center 5398 is at -3.906906 3.562285 1.279597 ESP Fit Center 5399 is at -4.532687 3.443355 0.811744 ESP Fit Center 5400 is at -4.867172 3.194340 0.811744 ESP Fit Center 5401 is at -5.135214 2.874899 0.811744 ESP Fit Center 5402 is at -3.426105 3.872643 0.438309 ESP Fit Center 5403 is at -3.843294 3.872643 0.438309 ESP Fit Center 5404 is at -4.251368 3.785905 0.438309 ESP Fit Center 5405 is at -4.632489 3.616218 0.438309 ESP Fit Center 5406 is at -4.970003 3.371000 0.438309 ESP Fit Center 5407 is at -5.249158 3.060968 0.438309 ESP Fit Center 5408 is at -5.457752 2.699671 0.438309 ESP Fit Center 5409 is at -5.586671 2.302900 0.438309 ESP Fit Center 5410 is at -3.634700 4.006492 0.033108 ESP Fit Center 5411 is at -4.047998 3.965785 0.033108 ESP Fit Center 5412 is at -4.445413 3.845231 0.033108 ESP Fit Center 5413 is at -4.811673 3.649461 0.033108 ESP Fit Center 5414 is at -5.132703 3.385998 0.033108 ESP Fit Center 5415 is at -5.396165 3.064969 0.033108 ESP Fit Center 5416 is at -5.591935 2.698709 0.033108 ESP Fit Center 5417 is at -5.712489 2.301294 0.033108 ESP Fit Center 5418 is at -5.753196 1.887995 0.033108 ESP Fit Center 5419 is at -3.531923 4.045549 -0.388287 ESP Fit Center 5420 is at -3.942100 4.026010 -0.388287 ESP Fit Center 5421 is at -4.341166 3.929197 -0.388287 ESP Fit Center 5422 is at -4.714700 3.758610 -0.388287 ESP Fit Center 5423 is at -5.049199 3.520415 -0.388287 ESP Fit Center 5424 is at -5.332574 3.223219 -0.388287 ESP Fit Center 5425 is at -5.554584 2.877765 -0.388287 ESP Fit Center 5426 is at -5.707204 2.496538 -0.388287 ESP Fit Center 5427 is at -5.784919 2.093317 -0.388287 ESP Fit Center 5428 is at -5.784919 1.682674 -0.388287 ESP Fit Center 5429 is at -3.634700 4.006492 -0.809683 ESP Fit Center 5430 is at -4.047998 3.965785 -0.809683 ESP Fit Center 5431 is at -4.445413 3.845231 -0.809683 ESP Fit Center 5432 is at -4.811673 3.649461 -0.809683 ESP Fit Center 5433 is at -5.132703 3.385998 -0.809683 ESP Fit Center 5434 is at -5.396165 3.064969 -0.809683 ESP Fit Center 5435 is at -5.591935 2.698709 -0.809683 ESP Fit Center 5436 is at -5.712489 2.301294 -0.809683 ESP Fit Center 5437 is at -5.753196 1.887995 -0.809683 ESP Fit Center 5438 is at -5.712489 1.474697 -0.809683 ESP Fit Center 5439 is at -3.426105 3.872643 -1.214884 ESP Fit Center 5440 is at -3.843294 3.872643 -1.214884 ESP Fit Center 5441 is at -4.251368 3.785905 -1.214884 ESP Fit Center 5442 is at -4.632489 3.616218 -1.214884 ESP Fit Center 5443 is at -4.970003 3.371000 -1.214884 ESP Fit Center 5444 is at -5.249158 3.060968 -1.214884 ESP Fit Center 5445 is at -5.457752 2.699671 -1.214884 ESP Fit Center 5446 is at -5.586671 2.302900 -1.214884 ESP Fit Center 5447 is at -5.630279 1.887995 -1.214884 ESP Fit Center 5448 is at -5.586671 1.473091 -1.214884 ESP Fit Center 5449 is at -3.322832 3.656685 -1.588319 ESP Fit Center 5450 is at -3.739126 3.680931 -1.588319 ESP Fit Center 5451 is at -4.149791 3.608520 -1.588319 ESP Fit Center 5452 is at -4.532687 3.443355 -1.588319 ESP Fit Center 5453 is at -4.867172 3.194340 -1.588319 ESP Fit Center 5454 is at -5.135214 2.874899 -1.588319 ESP Fit Center 5455 is at -5.322363 2.502255 -1.588319 ESP Fit Center 5456 is at -5.418530 2.096495 -1.588319 ESP Fit Center 5457 is at -5.418530 1.679496 -1.588319 ESP Fit Center 5458 is at -5.322363 1.273736 -1.588319 ESP Fit Center 5459 is at -3.323951 3.383400 -1.915638 ESP Fit Center 5460 is at -3.738930 3.411785 -1.915638 ESP Fit Center 5461 is at -4.146178 3.327158 -1.915638 ESP Fit Center 5462 is at -4.515493 3.135795 -1.915638 ESP Fit Center 5463 is at -4.819483 2.851888 -1.915638 ESP Fit Center 5464 is at -5.035603 2.496494 -1.915638 ESP Fit Center 5465 is at -5.147824 2.095970 -1.915638 ESP Fit Center 5466 is at -5.147824 1.680021 -1.915638 ESP Fit Center 5467 is at -5.035603 1.279497 -1.915638 ESP Fit Center 5468 is at -2.715422 2.659361 -2.184262 ESP Fit Center 5469 is at -3.034684 2.927253 -2.184262 ESP Fit Center 5470 is at -3.426316 3.069796 -2.184262 ESP Fit Center 5471 is at -3.843083 3.069796 -2.184262 ESP Fit Center 5472 is at -4.234715 2.927253 -2.184262 ESP Fit Center 5473 is at -4.553977 2.659361 -2.184262 ESP Fit Center 5474 is at -4.762360 2.298430 -2.184262 ESP Fit Center 5475 is at -4.834731 1.887995 -2.184262 ESP Fit Center 5476 is at -4.762360 1.477560 -2.184262 ESP Fit Center 5477 is at -2.918846 2.301294 -2.383867 ESP Fit Center 5478 is at -3.221401 2.603849 -2.383867 ESP Fit Center 5479 is at -3.634700 2.714592 -2.383867 ESP Fit Center 5480 is at -4.047998 2.603849 -2.383867 ESP Fit Center 5481 is at -4.350553 2.301294 -2.383867 ESP Fit Center 5482 is at -4.461296 1.887995 -2.383867 ESP Fit Center 5483 is at -4.350553 1.474697 -2.383867 ESP Fit Center 5484 is at -3.213304 1.887995 -2.506784 ESP Fit Center 5485 is at -3.424002 2.252934 -2.506784 ESP Fit Center 5486 is at -3.845397 2.252934 -2.506784 ESP Fit Center 5487 is at -4.056095 1.887995 -2.506784 ESP Fit Center 5488 is at -3.845397 1.523057 -2.506784 ESP Fit Center 5489 is at -3.424002 1.523057 -2.506784 ESP Fit Center 5490 is at -3.634700 1.887995 -2.548287 ESP Fit Center 5491 is at 2.958861 -0.091744 3.538165 ESP Fit Center 5492 is at 3.382372 -0.062775 3.538165 ESP Fit Center 5493 is at 3.782362 0.079381 3.538165 ESP Fit Center 5494 is at 4.129165 0.324182 3.538165 ESP Fit Center 5495 is at 3.167734 -0.427113 3.302041 ESP Fit Center 5496 is at 3.571736 -0.360881 3.302041 ESP Fit Center 5497 is at 3.952055 -0.209348 3.302041 ESP Fit Center 5498 is at 4.290907 0.020400 3.302041 ESP Fit Center 5499 is at 4.572448 0.317619 3.302041 ESP Fit Center 5500 is at 4.783514 0.668413 3.302041 ESP Fit Center 5501 is at 3.976035 -0.531001 3.022566 ESP Fit Center 5502 is at 4.337014 -0.322590 3.022566 ESP Fit Center 5503 is at 4.652027 -0.049630 3.022566 ESP Fit Center 5504 is at 4.909689 0.278015 3.022566 ESP Fit Center 5505 is at 5.100688 0.648501 3.022566 ESP Fit Center 5506 is at 5.218121 1.048439 3.022566 ESP Fit Center 5507 is at 5.516144 1.463374 2.704948 ESP Fit Center 5508 is at 5.480890 1.877580 2.704948 ESP Fit Center 5509 is at 4.350264 -0.623647 2.704948 ESP Fit Center 5510 is at 4.684488 -0.376456 2.704948 ESP Fit Center 5511 is at 5.376142 0.646878 2.704948 ESP Fit Center 5512 is at 5.480890 1.049168 2.704948 ESP Fit Center 5513 is at 5.728890 1.463374 2.355102 ESP Fit Center 5514 is at 5.696096 1.880061 2.355102 ESP Fit Center 5515 is at 5.598521 2.286489 2.355102 ESP Fit Center 5516 is at 5.438569 2.672648 2.355102 ESP Fit Center 5517 is at 5.220177 3.029031 2.355102 ESP Fit Center 5518 is at 1.499577 3.618317 2.355102 ESP Fit Center 5519 is at 5.892017 1.463374 1.979546 ESP Fit Center 5520 is at 5.861893 1.874957 1.979546 ESP Fit Center 5521 is at 5.772163 2.277767 1.979546 ESP Fit Center 5522 is at 5.624740 2.663221 1.979546 ESP Fit Center 5523 is at 5.422765 3.023101 1.979546 ESP Fit Center 5524 is at 5.170543 3.349739 1.979546 ESP Fit Center 5525 is at 4.873451 3.636172 1.979546 ESP Fit Center 5526 is at 4.537819 3.876296 1.979546 ESP Fit Center 5527 is at 4.170802 4.064993 1.979546 ESP Fit Center 5528 is at 3.780222 4.198240 1.979546 ESP Fit Center 5529 is at 3.374403 4.273199 1.979546 ESP Fit Center 5530 is at 2.961994 4.288271 1.979546 ESP Fit Center 5531 is at 2.551786 4.243135 1.979546 ESP Fit Center 5532 is at 2.152522 4.138753 1.979546 ESP Fit Center 5533 is at 1.772710 3.977351 1.979546 ESP Fit Center 5534 is at 1.420446 3.762367 1.979546 ESP Fit Center 5535 is at 5.973901 1.872160 1.585275 ESP Fit Center 5536 is at 5.888702 2.272990 1.585275 ESP Fit Center 5537 is at 5.748548 2.658062 1.585275 ESP Fit Center 5538 is at 5.556165 3.019880 1.585275 ESP Fit Center 5539 is at 5.315300 3.351403 1.585275 ESP Fit Center 5540 is at 5.030640 3.646178 1.585275 ESP Fit Center 5541 is at 4.707725 3.898466 1.585275 ESP Fit Center 5542 is at 4.352841 4.103359 1.585275 ESP Fit Center 5543 is at 3.972895 4.256867 1.585275 ESP Fit Center 5544 is at 3.575283 4.356003 1.585275 ESP Fit Center 5545 is at 3.167743 4.398837 1.585275 ESP Fit Center 5546 is at 2.758208 4.384536 1.585275 ESP Fit Center 5547 is at 2.354649 4.313377 1.585275 ESP Fit Center 5548 is at 1.964920 4.186747 1.585275 ESP Fit Center 5549 is at 1.596608 4.007109 1.585275 ESP Fit Center 5550 is at 6.029113 1.879920 1.179634 ESP Fit Center 5551 is at 5.942297 2.288358 1.179634 ESP Fit Center 5552 is at 5.799482 2.680739 1.179634 ESP Fit Center 5553 is at 5.603448 3.049426 1.179634 ESP Fit Center 5554 is at 5.358010 3.387241 1.179634 ESP Fit Center 5555 is at 5.067946 3.687611 1.179634 ESP Fit Center 5556 is at 4.738902 3.944689 1.179634 ESP Fit Center 5557 is at 4.377282 4.153470 1.179634 ESP Fit Center 5558 is at 3.990124 4.309892 1.179634 ESP Fit Center 5559 is at 2.341161 4.367475 1.179634 ESP Fit Center 5560 is at 1.944034 4.238441 1.179634 ESP Fit Center 5561 is at 1.568731 4.055393 1.179634 ESP Fit Center 5562 is at 5.942297 2.288358 0.770180 ESP Fit Center 5563 is at 5.799482 2.680739 0.770180 ESP Fit Center 5564 is at 5.603448 3.049426 0.770180 ESP Fit Center 5565 is at 5.358010 3.387241 0.770180 ESP Fit Center 5566 is at 5.067946 3.687611 0.770180 ESP Fit Center 5567 is at 4.738902 3.944689 0.770180 ESP Fit Center 5568 is at 5.888702 2.272990 0.364539 ESP Fit Center 5569 is at 5.748548 2.658062 0.364539 ESP Fit Center 5570 is at 5.556165 3.019880 0.364539 ESP Fit Center 5571 is at 5.315300 3.351403 0.364539 ESP Fit Center 5572 is at 5.030640 3.646178 0.364539 ESP Fit Center 5573 is at 5.772163 2.277767 -0.029732 ESP Fit Center 5574 is at 5.624740 2.663221 -0.029732 ESP Fit Center 5575 is at 5.422765 3.023101 -0.029732 ESP Fit Center 5576 is at 5.170543 3.349739 -0.029732 ESP Fit Center 5577 is at 5.598521 2.286489 -0.405288 ESP Fit Center 5578 is at 5.438569 2.672648 -0.405288 ESP Fit Center 5579 is at 5.480890 1.877580 -0.755134 ESP Fit Center 5580 is at 5.376142 2.279869 -0.755134 ESP Fit Center 5581 is at 5.204913 2.658670 -0.755134 ESP Fit Center 5582 is at 5.218121 1.878309 -1.072752 ESP Fit Center 5583 is at 5.100688 2.278247 -1.072752 ESP Fit Center 5584 is at 4.958498 1.463374 -1.352227 ESP Fit Center 5585 is at 4.914235 1.870370 -1.352227 ESP Fit Center 5586 is at 4.623986 1.463374 -1.588351 ESP Fit Center 5587 is at 4.566183 1.883920 -1.588351 ESP Fit Center 5588 is at 3.151754 1.865574 4.373835 ESP Fit Center 5589 is at 3.568510 1.865574 4.337374 ESP Fit Center 5590 is at 3.360132 2.226495 4.337374 ESP Fit Center 5591 is at 2.943376 2.226495 4.337374 ESP Fit Center 5592 is at 2.734998 1.865574 4.337374 ESP Fit Center 5593 is at 2.943376 1.504653 4.337374 ESP Fit Center 5594 is at 3.360132 1.504653 4.337374 ESP Fit Center 5595 is at 3.972602 1.865574 4.229098 ESP Fit Center 5596 is at 3.862630 2.275998 4.229098 ESP Fit Center 5597 is at 3.562178 2.576450 4.229098 ESP Fit Center 5598 is at 3.151754 2.686423 4.229098 ESP Fit Center 5599 is at 2.741330 2.576450 4.229098 ESP Fit Center 5600 is at 2.440879 2.275998 4.229098 ESP Fit Center 5601 is at 2.330906 1.865574 4.229098 ESP Fit Center 5602 is at 2.440879 1.455150 4.229098 ESP Fit Center 5603 is at 2.741330 1.154699 4.229098 ESP Fit Center 5604 is at 3.151754 1.044726 4.229098 ESP Fit Center 5605 is at 3.562178 1.154699 4.229098 ESP Fit Center 5606 is at 3.862630 1.455150 4.229098 ESP Fit Center 5607 is at 4.351754 1.865574 4.052296 ESP Fit Center 5608 is at 4.279385 2.275998 4.052296 ESP Fit Center 5609 is at 4.071007 2.636919 4.052296 ESP Fit Center 5610 is at 3.751754 2.904805 4.052296 ESP Fit Center 5611 is at 3.360132 3.047344 4.052296 ESP Fit Center 5612 is at 2.943376 3.047344 4.052296 ESP Fit Center 5613 is at 2.551754 2.904805 4.052296 ESP Fit Center 5614 is at 2.232501 2.636919 4.052296 ESP Fit Center 5615 is at 2.024123 2.275998 4.052296 ESP Fit Center 5616 is at 1.951754 1.865574 4.052296 ESP Fit Center 5617 is at 2.024123 1.455150 4.052296 ESP Fit Center 5618 is at 2.232501 1.094229 4.052296 ESP Fit Center 5619 is at 2.551754 0.826344 4.052296 ESP Fit Center 5620 is at 2.943376 0.683805 4.052296 ESP Fit Center 5621 is at 3.360132 0.683805 4.052296 ESP Fit Center 5622 is at 3.751754 0.826344 4.052296 ESP Fit Center 5623 is at 4.071007 1.094229 4.052296 ESP Fit Center 5624 is at 4.279385 1.455150 4.052296 ESP Fit Center 5625 is at 4.694444 1.865574 3.812342 ESP Fit Center 5626 is at 4.637237 2.281787 3.812342 ESP Fit Center 5627 is at 4.469859 2.667131 3.812342 ESP Fit Center 5628 is at 4.204722 2.993028 3.812342 ESP Fit Center 5629 is at 3.861492 3.235306 3.812342 ESP Fit Center 5630 is at 3.465624 3.375998 3.812342 ESP Fit Center 5631 is at 3.046477 3.404668 3.812342 ESP Fit Center 5632 is at 2.635139 3.319191 3.812342 ESP Fit Center 5633 is at 2.262115 3.125906 3.812342 ESP Fit Center 5634 is at 1.955072 2.839147 3.812342 ESP Fit Center 5635 is at 1.736781 2.480184 3.812342 ESP Fit Center 5636 is at 1.623433 2.075637 3.812342 ESP Fit Center 5637 is at 1.623433 1.655511 3.812342 ESP Fit Center 5638 is at 1.736781 1.250965 3.812342 ESP Fit Center 5639 is at 1.955072 0.892001 3.812342 ESP Fit Center 5640 is at 2.262115 0.605243 3.812342 ESP Fit Center 5641 is at 2.635139 0.411957 3.812342 ESP Fit Center 5642 is at 3.046477 0.326480 3.812342 ESP Fit Center 5643 is at 3.465624 0.355151 3.812342 ESP Fit Center 5644 is at 3.861492 0.495842 3.812342 ESP Fit Center 5645 is at 4.204722 0.738121 3.812342 ESP Fit Center 5646 is at 4.469859 1.064017 3.812342 ESP Fit Center 5647 is at 4.637237 1.449361 3.812342 ESP Fit Center 5648 is at 4.990261 1.865574 3.516526 ESP Fit Center 5649 is at 4.940704 2.289563 3.516526 ESP Fit Center 5650 is at 4.794704 2.690694 3.516526 ESP Fit Center 5651 is at 4.560132 3.047344 3.516526 ESP Fit Center 5652 is at 4.249634 3.340283 3.516526 ESP Fit Center 5653 is at 3.879949 3.553721 3.516526 ESP Fit Center 5654 is at 3.471007 3.676150 3.516526 ESP Fit Center 5655 is at 3.044854 3.700970 3.516526 ESP Fit Center 5656 is at 2.624464 3.626844 3.516526 ESP Fit Center 5657 is at 2.232501 3.457768 3.516526 ESP Fit Center 5658 is at 1.890094 3.202855 3.516526 ESP Fit Center 5659 is at 1.615704 2.875850 3.516526 ESP Fit Center 5660 is at 1.424123 2.494381 3.516526 ESP Fit Center 5661 is at 1.325679 2.079012 3.516526 ESP Fit Center 5662 is at 4.249634 0.390865 3.516526 ESP Fit Center 5663 is at 4.560132 0.683805 3.516526 ESP Fit Center 5664 is at 4.794704 1.040454 3.516526 ESP Fit Center 5665 is at 4.940704 1.441585 3.516526 ESP Fit Center 5666 is at 5.230215 1.865574 3.173835 ESP Fit Center 5667 is at 5.187669 2.283965 3.173835 ESP Fit Center 5668 is at 5.061772 2.685227 3.173835 ESP Fit Center 5669 is at 4.857679 3.052933 3.173835 ESP Fit Center 5670 is at 4.583745 3.372028 3.173835 ESP Fit Center 5671 is at 4.251185 3.629448 3.173835 ESP Fit Center 5672 is at 3.873614 3.814655 3.173835 ESP Fit Center 5673 is at 3.466491 3.920067 3.173835 ESP Fit Center 5674 is at 3.046482 3.941367 3.173835 ESP Fit Center 5675 is at 2.630783 3.877685 3.173835 ESP Fit Center 5676 is at 2.236412 3.731626 3.173835 ESP Fit Center 5677 is at 1.879516 3.509171 3.173835 ESP Fit Center 5678 is at 1.574705 3.219426 3.173835 ESP Fit Center 5679 is at 1.334459 2.874255 3.173835 ESP Fit Center 5680 is at 1.168613 2.487789 3.173835 ESP Fit Center 5681 is at 5.187669 1.447183 3.173835 ESP Fit Center 5682 is at 5.366261 2.292385 2.794684 ESP Fit Center 5683 is at 5.245467 2.703771 2.794684 ESP Fit Center 5684 is at 5.049001 3.084861 2.794684 ESP Fit Center 5685 is at 4.783964 3.421883 2.794684 ESP Fit Center 5686 is at 4.459935 3.702657 2.794684 ESP Fit Center 5687 is at 4.088624 3.917033 2.794684 ESP Fit Center 5688 is at 3.683452 4.057264 2.794684 ESP Fit Center 5689 is at 3.259064 4.118282 2.794684 ESP Fit Center 5690 is at 2.830797 4.097881 2.794684 ESP Fit Center 5691 is at 2.414130 3.996799 2.794684 ESP Fit Center 5692 is at 2.024123 3.818689 2.794684 ESP Fit Center 5693 is at 1.674871 3.569988 2.794684 ESP Fit Center 5694 is at 1.378998 3.259685 2.794684 ESP Fit Center 5695 is at 1.147197 2.898995 2.794684 ESP Fit Center 5696 is at 5.180731 3.077831 2.390591 ESP Fit Center 5697 is at 4.931668 3.420638 2.390591 ESP Fit Center 5698 is at 4.625396 3.713463 2.390591 ESP Fit Center 5699 is at 4.271761 3.946896 2.390591 ESP Fit Center 5700 is at 3.882128 4.113433 2.390591 ESP Fit Center 5701 is at 3.469020 4.207722 2.390591 ESP Fit Center 5702 is at 3.045714 4.226733 2.390591 ESP Fit Center 5703 is at 2.625817 4.169854 2.390591 ESP Fit Center 5704 is at 2.222824 4.038914 2.390591 ESP Fit Center 5705 is at 1.849688 3.838120 2.390591 ESP Fit Center 5706 is at 3.575133 4.458481 1.073080 ESP Fit Center 5707 is at 3.150745 4.519499 1.073080 ESP Fit Center 5708 is at 2.722478 4.499098 1.073080 ESP Fit Center 5709 is at 2.305811 4.398015 1.073080 ESP Fit Center 5710 is at 4.517077 4.114680 0.668987 ESP Fit Center 5711 is at 4.163442 4.348112 0.668987 ESP Fit Center 5712 is at 3.773809 4.514649 0.668987 ESP Fit Center 5713 is at 3.360701 4.608939 0.668987 ESP Fit Center 5714 is at 2.937395 4.627949 0.668987 ESP Fit Center 5715 is at 2.517498 4.571070 0.668987 ESP Fit Center 5716 is at 2.114505 4.440130 0.668987 ESP Fit Center 5717 is at 1.741369 4.239337 0.668987 ESP Fit Center 5718 is at 4.881942 3.809481 0.252231 ESP Fit Center 5719 is at 4.586125 4.105297 0.252231 ESP Fit Center 5720 is at 4.243435 4.345252 0.252231 ESP Fit Center 5721 is at 3.864284 4.522053 0.252231 ESP Fit Center 5722 is at 3.460191 4.630329 0.252231 ESP Fit Center 5723 is at 3.043435 4.666791 0.252231 ESP Fit Center 5724 is at 2.626680 4.630329 0.252231 ESP Fit Center 5725 is at 2.222587 4.522053 0.252231 ESP Fit Center 5726 is at 1.843435 4.345252 0.252231 ESP Fit Center 5727 is at 5.072412 3.479048 -0.164524 ESP Fit Center 5728 is at 4.823349 3.821854 -0.164524 ESP Fit Center 5729 is at 4.517077 4.114680 -0.164524 ESP Fit Center 5730 is at 4.163442 4.348112 -0.164524 ESP Fit Center 5731 is at 3.773809 4.514649 -0.164524 ESP Fit Center 5732 is at 3.360701 4.608939 -0.164524 ESP Fit Center 5733 is at 2.937395 4.627949 -0.164524 ESP Fit Center 5734 is at 2.517498 4.571070 -0.164524 ESP Fit Center 5735 is at 2.114505 4.440130 -0.164524 ESP Fit Center 5736 is at 1.741369 4.239337 -0.164524 ESP Fit Center 5737 is at 5.137148 3.104987 -0.568617 ESP Fit Center 5738 is at 4.940683 3.486078 -0.568617 ESP Fit Center 5739 is at 4.675645 3.823100 -0.568617 ESP Fit Center 5740 is at 4.351616 4.103873 -0.568617 ESP Fit Center 5741 is at 3.980305 4.318249 -0.568617 ESP Fit Center 5742 is at 3.575133 4.458481 -0.568617 ESP Fit Center 5743 is at 3.150745 4.519499 -0.568617 ESP Fit Center 5744 is at 2.722478 4.499098 -0.568617 ESP Fit Center 5745 is at 2.305811 4.398015 -0.568617 ESP Fit Center 5746 is at 1.915804 4.219905 -0.568617 ESP Fit Center 5747 is at 5.079350 2.685182 -0.947769 ESP Fit Center 5748 is at 4.953453 3.086444 -0.947769 ESP Fit Center 5749 is at 4.749360 3.454149 -0.947769 ESP Fit Center 5750 is at 4.475426 3.773244 -0.947769 ESP Fit Center 5751 is at 4.142866 4.030665 -0.947769 ESP Fit Center 5752 is at 3.765296 4.215872 -0.947769 ESP Fit Center 5753 is at 3.358172 4.321283 -0.947769 ESP Fit Center 5754 is at 2.938163 4.342584 -0.947769 ESP Fit Center 5755 is at 2.522464 4.278901 -0.947769 ESP Fit Center 5756 is at 2.128093 4.132842 -0.947769 ESP Fit Center 5757 is at 1.771197 3.910387 -0.947769 ESP Fit Center 5758 is at 4.881942 2.266791 -1.290459 ESP Fit Center 5759 is at 4.832385 2.690779 -1.290459 ESP Fit Center 5760 is at 4.686385 3.091911 -1.290459 ESP Fit Center 5761 is at 4.451813 3.448560 -1.290459 ESP Fit Center 5762 is at 4.141315 3.741500 -1.290459 ESP Fit Center 5763 is at 3.771630 3.954937 -1.290459 ESP Fit Center 5764 is at 3.362689 4.077366 -1.290459 ESP Fit Center 5765 is at 2.936536 4.102187 -1.290459 ESP Fit Center 5766 is at 2.516146 4.028061 -1.290459 ESP Fit Center 5767 is at 2.124182 3.858984 -1.290459 ESP Fit Center 5768 is at 4.586125 2.266791 -1.586275 ESP Fit Center 5769 is at 4.528918 2.683004 -1.586275 ESP Fit Center 5770 is at 4.361540 3.068348 -1.586275 ESP Fit Center 5771 is at 4.096403 3.394244 -1.586275 ESP Fit Center 5772 is at 3.753173 3.636523 -1.586275 ESP Fit Center 5773 is at 3.357305 3.777214 -1.586275 ESP Fit Center 5774 is at 2.938158 3.805885 -1.586275 ESP Fit Center 5775 is at 2.526820 3.720407 -1.586275 ESP Fit Center 5776 is at 4.243435 2.266791 -1.826230 ESP Fit Center 5777 is at 4.171066 2.677215 -1.826230 ESP Fit Center 5778 is at 3.962689 3.038136 -1.826230 ESP Fit Center 5779 is at 3.643435 3.306021 -1.826230 ESP Fit Center 5780 is at 3.251813 3.448560 -1.826230 ESP Fit Center 5781 is at 2.835057 3.448560 -1.826230 ESP Fit Center 5782 is at 3.754311 2.677215 -2.003031 ESP Fit Center 5783 is at 3.453859 2.977666 -2.003031 ESP Fit Center 5784 is at 4.623449 -0.547770 2.609120 ESP Fit Center 5785 is at 4.966679 -0.305492 2.609120 ESP Fit Center 5786 is at 5.231815 0.020404 2.609120 ESP Fit Center 5787 is at 5.399194 0.405749 2.609120 ESP Fit Center 5788 is at 5.752218 0.821961 2.313303 ESP Fit Center 5789 is at 4.641906 -0.866185 2.313303 ESP Fit Center 5790 is at 5.011591 -0.652747 2.313303 ESP Fit Center 5791 is at 5.322089 -0.359808 2.313303 ESP Fit Center 5792 is at 5.556660 -0.003159 2.313303 ESP Fit Center 5793 is at 5.702660 0.397973 2.313303 ESP Fit Center 5794 is at 5.992172 0.821961 1.970613 ESP Fit Center 5795 is at 5.949626 1.240353 1.970613 ESP Fit Center 5796 is at 5.013142 -0.941913 1.970613 ESP Fit Center 5797 is at 5.345702 -0.684492 1.970613 ESP Fit Center 5798 is at 5.619636 -0.365397 1.970613 ESP Fit Center 5799 is at 5.823729 0.002308 1.970613 ESP Fit Center 5800 is at 5.949626 0.403570 1.970613 ESP Fit Center 5801 is at 6.168973 0.821961 1.591462 ESP Fit Center 5802 is at 6.128218 1.248773 1.591462 ESP Fit Center 5803 is at 6.007424 1.660158 1.591462 ESP Fit Center 5804 is at 5.221891 -1.015121 1.591462 ESP Fit Center 5805 is at 5.545921 -0.734348 1.591462 ESP Fit Center 5806 is at 5.810958 -0.397325 1.591462 ESP Fit Center 5807 is at 6.007424 -0.016235 1.591462 ESP Fit Center 5808 is at 6.128218 0.395150 1.591462 ESP Fit Center 5809 is at 6.277250 0.821961 1.187369 ESP Fit Center 5810 is at 6.239266 1.243988 1.187369 ESP Fit Center 5811 is at 6.126538 1.652449 1.187369 ESP Fit Center 5812 is at 5.387353 -1.025927 1.187369 ESP Fit Center 5813 is at 5.693624 -0.733102 1.187369 ESP Fit Center 5814 is at 5.942688 -0.390296 1.187369 ESP Fit Center 5815 is at 6.126538 -0.008527 1.187369 ESP Fit Center 5816 is at 6.239266 0.399935 1.187369 ESP Fit Center 5817 is at 6.313711 0.821961 0.770613 ESP Fit Center 5818 is at 6.277250 1.238717 0.770613 ESP Fit Center 5819 is at 6.168973 1.642810 0.770613 ESP Fit Center 5820 is at 5.456401 -1.016545 0.770613 ESP Fit Center 5821 is at 5.752218 -0.720729 0.770613 ESP Fit Center 5822 is at 5.992172 -0.378039 0.770613 ESP Fit Center 5823 is at 6.168973 0.001113 0.770613 ESP Fit Center 5824 is at 6.277250 0.405206 0.770613 ESP Fit Center 5825 is at 6.277250 0.821961 0.353858 ESP Fit Center 5826 is at 6.239266 1.243988 0.353858 ESP Fit Center 5827 is at 6.126538 1.652449 0.353858 ESP Fit Center 5828 is at 5.387353 -1.025927 0.353858 ESP Fit Center 5829 is at 5.693624 -0.733102 0.353858 ESP Fit Center 5830 is at 5.942688 -0.390296 0.353858 ESP Fit Center 5831 is at 6.126538 -0.008527 0.353858 ESP Fit Center 5832 is at 6.239266 0.399935 0.353858 ESP Fit Center 5833 is at 6.168973 0.821961 -0.050235 ESP Fit Center 5834 is at 6.128218 1.248773 -0.050235 ESP Fit Center 5835 is at 6.007424 1.660158 -0.050235 ESP Fit Center 5836 is at 5.221891 -1.015121 -0.050235 ESP Fit Center 5837 is at 5.545921 -0.734348 -0.050235 ESP Fit Center 5838 is at 5.810958 -0.397325 -0.050235 ESP Fit Center 5839 is at 6.007424 -0.016235 -0.050235 ESP Fit Center 5840 is at 6.128218 0.395150 -0.050235 ESP Fit Center 5841 is at 5.992172 0.821961 -0.429387 ESP Fit Center 5842 is at 5.949626 1.240353 -0.429387 ESP Fit Center 5843 is at 5.823729 1.641615 -0.429387 ESP Fit Center 5844 is at 5.345702 -0.684492 -0.429387 ESP Fit Center 5845 is at 5.619636 -0.365397 -0.429387 ESP Fit Center 5846 is at 5.823729 0.002308 -0.429387 ESP Fit Center 5847 is at 5.949626 0.403570 -0.429387 ESP Fit Center 5848 is at 5.752218 0.821961 -0.772077 ESP Fit Center 5849 is at 5.702660 1.245950 -0.772077 ESP Fit Center 5850 is at 5.556660 1.647082 -0.772077 ESP Fit Center 5851 is at 5.322089 -0.359808 -0.772077 ESP Fit Center 5852 is at 5.556660 -0.003159 -0.772077 ESP Fit Center 5853 is at 5.702660 0.397973 -0.772077 ESP Fit Center 5854 is at 5.456401 0.821961 -1.067893 ESP Fit Center 5855 is at 5.399194 1.238174 -1.067893 ESP Fit Center 5856 is at 4.966679 -0.305492 -1.067893 ESP Fit Center 5857 is at 5.231815 0.020404 -1.067893 ESP Fit Center 5858 is at 5.399194 0.405749 -1.067893 ESP Fit Center 5859 is at 5.113711 0.821961 -1.307848 ESP Fit Center 5860 is at 5.041342 1.232386 -1.307848 ESP Fit Center 5861 is at 5.041342 0.411537 -1.307848 ESP Fit Center 5862 is at 1.859162 0.724294 3.733581 ESP Fit Center 5863 is at 1.650503 1.085703 3.702307 ESP Fit Center 5864 is at 1.441844 0.724294 3.702307 ESP Fit Center 5865 is at 1.650503 0.362886 3.702307 ESP Fit Center 5866 is at 2.067822 0.362886 3.702307 ESP Fit Center 5867 is at 1.446505 1.439038 3.609185 ESP Fit Center 5868 is at 1.144419 1.136952 3.609185 ESP Fit Center 5869 is at 1.033848 0.724294 3.609185 ESP Fit Center 5870 is at 1.144419 0.311637 3.609185 ESP Fit Center 5871 is at 1.446505 0.009551 3.609185 ESP Fit Center 5872 is at 1.859162 -0.101020 3.609185 ESP Fit Center 5873 is at 2.271820 0.009551 3.609185 ESP Fit Center 5874 is at 1.251725 1.776406 3.456294 ESP Fit Center 5875 is at 0.928515 1.505201 3.456294 ESP Fit Center 5876 is at 0.717554 1.139806 3.456294 ESP Fit Center 5877 is at 0.644288 0.724294 3.456294 ESP Fit Center 5878 is at 0.717554 0.308783 3.456294 ESP Fit Center 5879 is at 0.928515 -0.056612 3.456294 ESP Fit Center 5880 is at 1.251725 -0.327818 3.456294 ESP Fit Center 5881 is at 1.648202 -0.472123 3.456294 ESP Fit Center 5882 is at 2.070123 -0.472123 3.456294 ESP Fit Center 5883 is at 2.466600 -0.327818 3.456294 ESP Fit Center 5884 is at 1.070514 2.090273 3.247050 ESP Fit Center 5885 is at 0.743846 1.839611 3.247050 ESP Fit Center 5886 is at 0.493184 1.512942 3.247050 ESP Fit Center 5887 is at 0.335611 1.132529 3.247050 ESP Fit Center 5888 is at 0.281866 0.724294 3.247050 ESP Fit Center 5889 is at 0.335611 0.316060 3.247050 ESP Fit Center 5890 is at 0.493184 -0.064354 3.247050 ESP Fit Center 5891 is at 0.743846 -0.391022 3.247050 ESP Fit Center 5892 is at 1.070514 -0.641684 3.247050 ESP Fit Center 5893 is at 0.790391 2.300615 2.986126 ESP Fit Center 5894 is at 0.054372 1.332399 2.986126 ESP Fit Center 5895 is at -0.034157 0.930205 2.986126 ESP Fit Center 5896 is at -0.034157 0.518383 2.986126 ESP Fit Center 5897 is at 0.054372 0.116190 2.986126 ESP Fit Center 5898 is at 0.227292 -0.257570 2.986126 ESP Fit Center 5899 is at 0.476516 -0.585418 2.986126 ESP Fit Center 5900 is at 0.252178 -0.394667 2.945445 ESP Fit Center 5901 is at 0.465986 -0.764993 2.945445 ESP Fit Center 5902 is at 0.793559 -1.039860 2.945445 ESP Fit Center 5903 is at 4.857957 0.026453 -1.469940 ESP Fit Center 5904 is at 4.832812 0.442156 -1.469940 ESP Fit Center 5905 is at 4.714773 0.026453 -1.863336 ESP Fit Center 5906 is at 4.688708 0.440752 -1.863336 ESP Fit Center 5907 is at 4.610922 0.848517 -1.863336 ESP Fit Center 5908 is at 4.482644 1.243318 -1.863336 ESP Fit Center 5909 is at 4.305895 1.618928 -1.863336 ESP Fit Center 5910 is at 0.387715 -3.117338 -1.863336 ESP Fit Center 5911 is at 4.526887 0.026453 -2.237449 ESP Fit Center 5912 is at 4.499069 0.442001 -2.237449 ESP Fit Center 5913 is at 4.416113 0.850133 -2.237449 ESP Fit Center 5914 is at 4.279497 1.243567 -2.237449 ESP Fit Center 5915 is at 0.096850 -2.801576 -2.237449 ESP Fit Center 5916 is at 0.485499 -2.951262 -2.237449 ESP Fit Center 5917 is at 0.890632 -3.047809 -2.237449 ESP Fit Center 5918 is at 4.499069 -0.389094 -2.237449 ESP Fit Center 5919 is at 4.296839 0.026453 -2.587219 ESP Fit Center 5920 is at 4.267447 0.437408 -2.587219 ESP Fit Center 5921 is at -0.151983 -2.402787 -2.587219 ESP Fit Center 5922 is at 0.209625 -2.600240 -2.587219 ESP Fit Center 5923 is at 0.595652 -2.744220 -2.587219 ESP Fit Center 5924 is at 0.998241 -2.831798 -2.587219 ESP Fit Center 5925 is at 4.267447 -0.384501 -2.587219 ESP Fit Center 5926 is at 4.027740 0.026453 -2.907918 ESP Fit Center 5927 is at -0.923946 -1.162341 -2.907918 ESP Fit Center 5928 is at -0.709252 -1.512689 -2.907918 ESP Fit Center 5929 is at -0.442396 -1.825138 -2.907918 ESP Fit Center 5930 is at -0.129947 -2.091994 -2.907918 ESP Fit Center 5931 is at 0.220401 -2.306687 -2.907918 ESP Fit Center 5932 is at 0.600020 -2.463931 -2.907918 ESP Fit Center 5933 is at 0.999564 -2.559853 -2.907918 ESP Fit Center 5934 is at 1.409195 -2.592092 -2.907918 ESP Fit Center 5935 is at 3.899580 -0.782722 -2.907918 ESP Fit Center 5936 is at 3.995502 -0.383177 -2.907918 ESP Fit Center 5937 is at 3.723231 0.026453 -3.195208 ESP Fit Center 5938 is at -0.821449 0.642072 -3.195208 ESP Fit Center 5939 is at -0.895525 0.233882 -3.195208 ESP Fit Center 5940 is at -0.895525 -0.180975 -3.195208 ESP Fit Center 5941 is at -0.821449 -0.589165 -3.195208 ESP Fit Center 5942 is at -0.675679 -0.977569 -3.195208 ESP Fit Center 5943 is at -0.462899 -1.333703 -3.195208 ESP Fit Center 5944 is at -0.189948 -1.646120 -3.195208 ESP Fit Center 5945 is at 0.134400 -1.904779 -3.195208 ESP Fit Center 5946 is at 0.499721 -2.101366 -3.195208 ESP Fit Center 5947 is at 0.894274 -2.229564 -3.195208 ESP Fit Center 5948 is at 1.305376 -2.285252 -3.195208 ESP Fit Center 5949 is at 1.719816 -2.266639 -3.195208 ESP Fit Center 5950 is at 2.124271 -2.174325 -3.195208 ESP Fit Center 5951 is at 3.395676 -1.160414 -3.195208 ESP Fit Center 5952 is at 3.575676 -0.786640 -3.195208 ESP Fit Center 5953 is at 3.686043 -0.386734 -3.195208 ESP Fit Center 5954 is at -0.525808 0.437751 -3.445205 ESP Fit Center 5955 is at -0.569037 0.026453 -3.445205 ESP Fit Center 5956 is at -0.525808 -0.384844 -3.445205 ESP Fit Center 5957 is at -0.398010 -0.778166 -3.445205 ESP Fit Center 5958 is at -0.191228 -1.136322 -3.445205 ESP Fit Center 5959 is at 0.085499 -1.443660 -3.445205 ESP Fit Center 5960 is at 0.420079 -1.686746 -3.445205 ESP Fit Center 5961 is at 0.797888 -1.854957 -3.445205 ESP Fit Center 5962 is at 1.202414 -1.940942 -3.445205 ESP Fit Center 5963 is at 1.615977 -1.940942 -3.445205 ESP Fit Center 5964 is at 2.020503 -1.854957 -3.445205 ESP Fit Center 5965 is at 2.398311 -1.686746 -3.445205 ESP Fit Center 5966 is at 2.732891 -1.443660 -3.445205 ESP Fit Center 5967 is at 3.009619 -1.136322 -3.445205 ESP Fit Center 5968 is at 3.216400 -0.778166 -3.445205 ESP Fit Center 5969 is at 3.344198 -0.384844 -3.445205 ESP Fit Center 5970 is at -0.206482 0.026453 -3.654526 ESP Fit Center 5971 is at -0.151429 -0.391715 -3.654526 ESP Fit Center 5972 is at 0.009978 -0.781385 -3.654526 ESP Fit Center 5973 is at 0.266739 -1.116003 -3.654526 ESP Fit Center 5974 is at 0.601357 -1.372764 -3.654526 ESP Fit Center 5975 is at 0.991027 -1.534171 -3.654526 ESP Fit Center 5976 is at 1.409195 -1.589224 -3.654526 ESP Fit Center 5977 is at 1.827363 -1.534171 -3.654526 ESP Fit Center 5978 is at 2.217034 -1.372764 -3.654526 ESP Fit Center 5979 is at 2.551651 -1.116003 -3.654526 ESP Fit Center 5980 is at 2.808413 -0.781385 -3.654526 ESP Fit Center 5981 is at 2.969819 -0.391715 -3.654526 ESP Fit Center 5982 is at 0.252178 -0.394667 -3.820342 ESP Fit Center 5983 is at 0.465986 -0.764993 -3.820342 ESP Fit Center 5984 is at 0.793559 -1.039860 -3.820342 ESP Fit Center 5985 is at 1.195387 -1.186113 -3.820342 ESP Fit Center 5986 is at 1.623003 -1.186113 -3.820342 ESP Fit Center 5987 is at 2.024831 -1.039860 -3.820342 ESP Fit Center 5988 is at 2.352405 -0.764993 -3.820342 ESP Fit Center 5989 is at 0.690206 -0.388655 -3.940410 ESP Fit Center 5990 is at 0.994087 -0.692536 -3.940410 ESP Fit Center 5991 is at 1.409195 -0.803764 -3.940410 ESP Fit Center 5992 is at 1.824304 -0.692536 -3.940410 ESP Fit Center 5993 is at -0.036446 -0.603484 2.911904 ESP Fit Center 5994 is at -0.240696 -0.249713 2.883962 ESP Fit Center 5995 is at -0.444946 -0.603484 2.883962 ESP Fit Center 5996 is at -0.240696 -0.957256 2.883962 ESP Fit Center 5997 is at 0.167804 -0.957256 2.883962 ESP Fit Center 5998 is at -0.441141 -1.304437 2.800656 ESP Fit Center 5999 is at -0.036446 -1.412875 2.800656 ESP Fit Center 6000 is at 0.368250 -1.304437 2.800656 ESP Fit Center 6001 is at -0.243990 -1.780530 2.663538 ESP Fit Center 6002 is at 0.171099 -1.780530 2.663538 ESP Fit Center 6003 is at 0.067574 -3.052186 -1.818137 ESP Fit Center 6004 is at -0.342742 -2.471807 -2.415230 ESP Fit Center 6005 is at -0.558440 -2.072235 -2.651354 ESP Fit Center 6006 is at -0.952024 -1.371746 -2.839730 ESP Fit Center 6007 is at 2.595506 3.496479 -1.804007 ESP Fit Center 6008 is at 2.196728 3.619486 -1.804007 ESP Fit Center 6009 is at 1.784071 3.681684 -1.804007 ESP Fit Center 6010 is at 4.273218 1.314023 -2.217822 ESP Fit Center 6011 is at 4.177991 1.720957 -2.217822 ESP Fit Center 6012 is at 4.021763 2.108586 -2.217822 ESP Fit Center 6013 is at 3.808194 2.467825 -2.217822 ESP Fit Center 6014 is at 3.542290 2.790252 -2.217822 ESP Fit Center 6015 is at 3.230285 3.068310 -2.217822 ESP Fit Center 6016 is at 2.879490 3.295482 -2.217822 ESP Fit Center 6017 is at 2.498129 3.466443 -2.217822 ESP Fit Center 6018 is at 2.095141 3.577186 -2.217822 ESP Fit Center 6019 is at 1.679970 3.625116 -2.217822 ESP Fit Center 6020 is at 4.181858 0.897321 -2.617718 ESP Fit Center 6021 is at 4.149768 1.305059 -2.617718 ESP Fit Center 6022 is at 4.054289 1.702757 -2.617718 ESP Fit Center 6023 is at 3.897772 2.080623 -2.617718 ESP Fit Center 6024 is at 3.684071 2.429352 -2.617718 ESP Fit Center 6025 is at 3.418448 2.740357 -2.617718 ESP Fit Center 6026 is at 3.107442 3.005980 -2.617718 ESP Fit Center 6027 is at 2.758713 3.219682 -2.617718 ESP Fit Center 6028 is at 2.380848 3.376199 -2.617718 ESP Fit Center 6029 is at 1.983150 3.471678 -2.617718 ESP Fit Center 6030 is at 1.575412 3.503767 -2.617718 ESP Fit Center 6031 is at 1.167673 3.471678 -2.617718 ESP Fit Center 6032 is at 4.000283 0.897321 -2.994763 ESP Fit Center 6033 is at 3.965403 1.307126 -2.994763 ESP Fit Center 6034 is at 3.861768 1.705142 -2.994763 ESP Fit Center 6035 is at 3.692358 2.079918 -2.994763 ESP Fit Center 6036 is at 3.462048 2.420673 -2.994763 ESP Fit Center 6037 is at 3.177463 2.717604 -2.994763 ESP Fit Center 6038 is at 2.846789 2.962169 -2.994763 ESP Fit Center 6039 is at 2.479540 3.147332 -2.994763 ESP Fit Center 6040 is at 2.086282 3.267766 -2.994763 ESP Fit Center 6041 is at 1.678326 3.320007 -2.994763 ESP Fit Center 6042 is at 1.267410 3.302552 -2.994763 ESP Fit Center 6043 is at 0.865354 3.215902 -2.994763 ESP Fit Center 6044 is at 0.483725 3.062551 -2.994763 ESP Fit Center 6045 is at -0.771216 1.508335 -2.994763 ESP Fit Center 6046 is at 3.965403 0.487516 -2.994763 ESP Fit Center 6047 is at 3.764540 0.897321 -3.340535 ESP Fit Center 6048 is at 3.724979 1.311616 -3.340535 ESP Fit Center 6049 is at 3.607728 1.710938 -3.340535 ESP Fit Center 6050 is at 3.417023 2.080853 -3.340535 ESP Fit Center 6051 is at 3.159758 2.407992 -3.340535 ESP Fit Center 6052 is at 2.845230 2.680532 -3.340535 ESP Fit Center 6053 is at 2.484808 2.888622 -3.340535 ESP Fit Center 6054 is at 2.091518 3.024741 -3.340535 ESP Fit Center 6055 is at 1.679574 3.083969 -3.340535 ESP Fit Center 6056 is at 1.263866 3.064167 -3.340535 ESP Fit Center 6057 is at 0.859418 2.966049 -3.340535 ESP Fit Center 6058 is at 0.480847 2.793161 -3.340535 ESP Fit Center 6059 is at 0.141837 2.551753 -3.340535 ESP Fit Center 6060 is at -0.145359 2.250550 -3.340535 ESP Fit Center 6061 is at -0.370363 1.900437 -3.340535 ESP Fit Center 6062 is at -0.525042 1.514069 -3.340535 ESP Fit Center 6063 is at -0.603804 1.105411 -3.340535 ESP Fit Center 6064 is at 3.607728 0.083704 -3.340535 ESP Fit Center 6065 is at 3.724979 0.483026 -3.340535 ESP Fit Center 6066 is at 3.479895 0.897321 -3.647308 ESP Fit Center 6067 is at 3.435369 1.306728 -3.647308 ESP Fit Center 6068 is at 3.303874 1.696993 -3.647308 ESP Fit Center 6069 is at 3.091558 2.049865 -3.647308 ESP Fit Center 6070 is at 2.808348 2.348846 -3.647308 ESP Fit Center 6071 is at 2.467488 2.579955 -3.647308 ESP Fit Center 6072 is at 2.084915 2.732386 -3.647308 ESP Fit Center 6073 is at 1.678518 2.799011 -3.647308 ESP Fit Center 6074 is at 1.267300 2.776716 -3.647308 ESP Fit Center 6075 is at 0.870489 2.666542 -3.647308 ESP Fit Center 6076 is at 0.506640 2.473641 -3.647308 ESP Fit Center 6077 is at 0.192765 2.207033 -3.647308 ESP Fit Center 6078 is at -0.056459 1.879185 -3.647308 ESP Fit Center 6079 is at -0.229378 1.505425 -3.647308 ESP Fit Center 6080 is at -0.317908 1.103232 -3.647308 ESP Fit Center 6081 is at -0.317908 0.691410 -3.647308 ESP Fit Center 6082 is at -0.229378 0.289216 -3.647308 ESP Fit Center 6083 is at 3.091558 -0.255224 -3.647308 ESP Fit Center 6084 is at 3.303874 0.097649 -3.647308 ESP Fit Center 6085 is at 3.435369 0.487913 -3.647308 ESP Fit Center 6086 is at 3.152708 0.897321 -3.908232 ESP Fit Center 6087 is at 3.098963 1.305555 -3.908232 ESP Fit Center 6088 is at 2.941390 1.685969 -3.908232 ESP Fit Center 6089 is at 2.690728 2.012638 -3.908232 ESP Fit Center 6090 is at 2.364060 2.263299 -3.908232 ESP Fit Center 6091 is at 1.983646 2.420872 -3.908232 ESP Fit Center 6092 is at 1.575412 2.474617 -3.908232 ESP Fit Center 6093 is at 1.167177 2.420872 -3.908232 ESP Fit Center 6094 is at 0.786763 2.263299 -3.908232 ESP Fit Center 6095 is at 0.460095 2.012638 -3.908232 ESP Fit Center 6096 is at 0.209433 1.685969 -3.908232 ESP Fit Center 6097 is at 0.051860 1.305555 -3.908232 ESP Fit Center 6098 is at -0.001885 0.897321 -3.908232 ESP Fit Center 6099 is at 0.051860 0.489086 -3.908232 ESP Fit Center 6100 is at 0.209433 0.108673 -3.908232 ESP Fit Center 6101 is at 0.460095 -0.217996 -3.908232 ESP Fit Center 6102 is at 2.364060 -0.468658 -3.908232 ESP Fit Center 6103 is at 2.690728 -0.217996 -3.908232 ESP Fit Center 6104 is at 2.941390 0.108673 -3.908232 ESP Fit Center 6105 is at 3.098963 0.489086 -3.908232 ESP Fit Center 6106 is at 2.790286 0.897321 -4.117476 ESP Fit Center 6107 is at 2.717020 1.312832 -4.117476 ESP Fit Center 6108 is at 2.506059 1.678227 -4.117476 ESP Fit Center 6109 is at 2.182849 1.949433 -4.117476 ESP Fit Center 6110 is at 1.786372 2.093739 -4.117476 ESP Fit Center 6111 is at 1.364451 2.093739 -4.117476 ESP Fit Center 6112 is at 0.967974 1.949433 -4.117476 ESP Fit Center 6113 is at 0.644764 1.678227 -4.117476 ESP Fit Center 6114 is at 0.433803 1.312832 -4.117476 ESP Fit Center 6115 is at 0.360537 0.897321 -4.117476 ESP Fit Center 6116 is at 0.433803 0.481809 -4.117476 ESP Fit Center 6117 is at 0.644764 0.116415 -4.117476 ESP Fit Center 6118 is at 0.967974 -0.154791 -4.117476 ESP Fit Center 6119 is at 1.364451 -0.299097 -4.117476 ESP Fit Center 6120 is at 1.786372 -0.299097 -4.117476 ESP Fit Center 6121 is at 2.182849 -0.154791 -4.117476 ESP Fit Center 6122 is at 2.506059 0.116415 -4.117476 ESP Fit Center 6123 is at 2.717020 0.481809 -4.117476 ESP Fit Center 6124 is at 2.400726 0.897321 -4.270367 ESP Fit Center 6125 is at 2.290155 1.309978 -4.270367 ESP Fit Center 6126 is at 1.988069 1.612064 -4.270367 ESP Fit Center 6127 is at 1.575412 1.722635 -4.270367 ESP Fit Center 6128 is at 1.162754 1.612064 -4.270367 ESP Fit Center 6129 is at 0.860668 1.309978 -4.270367 ESP Fit Center 6130 is at 0.750097 0.897321 -4.270367 ESP Fit Center 6131 is at 0.860668 0.484664 -4.270367 ESP Fit Center 6132 is at 1.162754 0.182577 -4.270367 ESP Fit Center 6133 is at 1.575412 0.072006 -4.270367 ESP Fit Center 6134 is at 1.988069 0.182577 -4.270367 ESP Fit Center 6135 is at 2.290155 0.484664 -4.270367 ESP Fit Center 6136 is at 1.992730 0.897321 -4.363489 ESP Fit Center 6137 is at 1.784071 1.258729 -4.363489 ESP Fit Center 6138 is at 1.366752 1.258729 -4.363489 ESP Fit Center 6139 is at 1.158093 0.897321 -4.363489 ESP Fit Center 6140 is at 1.366752 0.535912 -4.363489 ESP Fit Center 6141 is at 1.784071 0.535912 -4.363489 ESP Fit Center 6142 is at 1.575412 0.897321 -4.394763 ESP Fit Center 6143 is at 5.161189 -1.231850 -0.337013 ESP Fit Center 6144 is at 5.161189 -1.231850 -0.755502 ESP Fit Center 6145 is at 5.130003 -0.815699 -0.755502 ESP Fit Center 6146 is at 5.130003 -1.648002 -0.755502 ESP Fit Center 6147 is at 5.098816 -1.231850 -1.169316 ESP Fit Center 6148 is at 5.066824 -0.815149 -1.169316 ESP Fit Center 6149 is at 4.971598 -0.408214 -1.169316 ESP Fit Center 6150 is at 5.066824 -1.648552 -1.169316 ESP Fit Center 6151 is at 4.975465 -1.231850 -1.569212 ESP Fit Center 6152 is at 4.943375 -0.824112 -1.569212 ESP Fit Center 6153 is at 4.847896 -0.426414 -1.569212 ESP Fit Center 6154 is at 4.847896 -2.037287 -1.569212 ESP Fit Center 6155 is at 4.943375 -1.639588 -1.569212 ESP Fit Center 6156 is at 4.793889 -1.231850 -1.946257 ESP Fit Center 6157 is at 4.759010 -0.822045 -1.946257 ESP Fit Center 6158 is at 4.655375 -0.424029 -1.946257 ESP Fit Center 6159 is at 4.485965 -2.414448 -1.946257 ESP Fit Center 6160 is at 4.655375 -2.039671 -1.946257 ESP Fit Center 6161 is at 4.759010 -1.641655 -1.946257 ESP Fit Center 6162 is at 4.558146 -1.231850 -2.292029 ESP Fit Center 6163 is at 4.518586 -0.817555 -2.292029 ESP Fit Center 6164 is at 1.274454 -3.127691 -2.292029 ESP Fit Center 6165 is at 3.638837 -3.015061 -2.292029 ESP Fit Center 6166 is at 3.953365 -2.742522 -2.292029 ESP Fit Center 6167 is at 4.210630 -2.415382 -2.292029 ESP Fit Center 6168 is at 4.401335 -2.045467 -2.292029 ESP Fit Center 6169 is at 4.518586 -1.646146 -2.292029 ESP Fit Center 6170 is at 4.273502 -1.231850 -2.598803 ESP Fit Center 6171 is at 4.228976 -0.822443 -2.598803 ESP Fit Center 6172 is at 1.664096 -3.001071 -2.598803 ESP Fit Center 6173 is at 2.060907 -3.111245 -2.598803 ESP Fit Center 6174 is at 2.472125 -3.133541 -2.598803 ESP Fit Center 6175 is at 2.878522 -3.066915 -2.598803 ESP Fit Center 6176 is at 3.261095 -2.914485 -2.598803 ESP Fit Center 6177 is at 3.601955 -2.683375 -2.598803 ESP Fit Center 6178 is at 3.885165 -2.384395 -2.598803 ESP Fit Center 6179 is at 4.097481 -2.031522 -2.598803 ESP Fit Center 6180 is at 4.228976 -1.641258 -2.598803 ESP Fit Center 6181 is at 3.946315 -1.231850 -2.859726 ESP Fit Center 6182 is at 1.960784 -2.755401 -2.859726 ESP Fit Center 6183 is at 2.369018 -2.809146 -2.859726 ESP Fit Center 6184 is at 2.777253 -2.755401 -2.859726 ESP Fit Center 6185 is at 3.157666 -2.597829 -2.859726 ESP Fit Center 6186 is at 3.484335 -2.347167 -2.859726 ESP Fit Center 6187 is at 3.734997 -2.020498 -2.859726 ESP Fit Center 6188 is at 3.892569 -1.640085 -2.859726 ESP Fit Center 6189 is at 3.583893 -1.231850 -3.068970 ESP Fit Center 6190 is at 2.158058 -2.428268 -3.068970 ESP Fit Center 6191 is at 2.579979 -2.428268 -3.068970 ESP Fit Center 6192 is at 2.976456 -2.283962 -3.068970 ESP Fit Center 6193 is at 3.299666 -2.012757 -3.068970 ESP Fit Center 6194 is at 3.510627 -1.647362 -3.068970 ESP Fit Center 6195 is at 2.369018 -2.057165 -3.221861 ESP Fit Center 6196 is at 2.781676 -1.946594 -3.221861 ESP Fit Center 6197 is at 3.083762 -1.644508 -3.221861 ESP Fit Center 6198 is at 1.169291 -3.264097 2.958735 ESP Fit Center 6199 is at 1.479531 -3.553841 2.958735 ESP Fit Center 6200 is at 1.856438 -3.749138 2.958735 ESP Fit Center 6201 is at 2.272060 -3.835506 2.958735 ESP Fit Center 6202 is at 2.695570 -3.806537 2.958735 ESP Fit Center 6203 is at 3.095560 -3.664380 2.958735 ESP Fit Center 6204 is at 0.496267 -2.485085 2.722610 ESP Fit Center 6205 is at 0.584275 -2.884910 2.722610 ESP Fit Center 6206 is at 0.756176 -3.256467 2.722610 ESP Fit Center 6207 is at 1.003932 -3.582384 2.722610 ESP Fit Center 6208 is at 1.315957 -3.847421 2.722610 ESP Fit Center 6209 is at 1.677663 -4.039185 2.722610 ESP Fit Center 6210 is at 2.072137 -4.148710 2.722610 ESP Fit Center 6211 is at 2.480932 -4.170875 2.722610 ESP Fit Center 6212 is at 2.884934 -4.104642 2.722610 ESP Fit Center 6213 is at 3.265253 -3.953109 2.722610 ESP Fit Center 6214 is at 3.604106 -3.723361 2.722610 ESP Fit Center 6215 is at 3.885647 -3.426142 2.722610 ESP Fit Center 6216 is at 4.096712 -3.075348 2.722610 ESP Fit Center 6217 is at 0.195853 -2.488799 2.443136 ESP Fit Center 6218 is at 0.274737 -2.898088 2.443136 ESP Fit Center 6219 is at 0.429654 -3.285053 2.443136 ESP Fit Center 6220 is at 0.655005 -3.635706 2.443136 ESP Fit Center 6221 is at 0.942645 -3.937374 2.443136 ESP Fit Center 6222 is at 1.282179 -4.179155 2.443136 ESP Fit Center 6223 is at 1.661334 -4.352309 2.443136 ESP Fit Center 6224 is at 2.066406 -4.450579 2.443136 ESP Fit Center 6225 is at 2.482756 -4.470412 2.443136 ESP Fit Center 6226 is at 2.895336 -4.411092 2.443136 ESP Fit Center 6227 is at 3.289233 -4.274763 2.443136 ESP Fit Center 6228 is at 3.650212 -4.066352 2.443136 ESP Fit Center 6229 is at 3.965225 -3.793391 2.443136 ESP Fit Center 6230 is at 4.222888 -3.465747 2.443136 ESP Fit Center 6231 is at 4.413887 -3.095260 2.443136 ESP Fit Center 6232 is at 4.531319 -2.695322 2.443136 ESP Fit Center 6233 is at 4.829342 -2.280387 2.125517 ESP Fit Center 6234 is at 4.794088 -1.866182 2.125517 ESP Fit Center 6235 is at 1.275024 -4.468868 2.125517 ESP Fit Center 6236 is at 1.660750 -4.623866 2.125517 ESP Fit Center 6237 is at 2.067123 -4.711446 2.125517 ESP Fit Center 6238 is at 2.482452 -4.729089 2.125517 ESP Fit Center 6239 is at 2.894788 -4.676287 2.125517 ESP Fit Center 6240 is at 3.292270 -4.554560 2.125517 ESP Fit Center 6241 is at 3.663462 -4.367408 2.125517 ESP Fit Center 6242 is at 3.997687 -4.120217 2.125517 ESP Fit Center 6243 is at 4.285328 -3.820098 2.125517 ESP Fit Center 6244 is at 4.518111 -3.475684 2.125517 ESP Fit Center 6245 is at 4.689340 -3.096883 2.125517 ESP Fit Center 6246 is at 4.794088 -2.694593 2.125517 ESP Fit Center 6247 is at 5.042088 -2.280387 1.775672 ESP Fit Center 6248 is at 5.009294 -1.863700 1.775672 ESP Fit Center 6249 is at 4.911720 -1.457273 1.775672 ESP Fit Center 6250 is at 1.555318 -4.813675 1.775672 ESP Fit Center 6251 is at 1.961745 -4.911249 1.775672 ESP Fit Center 6252 is at 2.378433 -4.944043 1.775672 ESP Fit Center 6253 is at 2.795120 -4.911249 1.775672 ESP Fit Center 6254 is at 3.201547 -4.813675 1.775672 ESP Fit Center 6255 is at 3.587707 -4.653722 1.775672 ESP Fit Center 6256 is at 5.175091 -1.868805 1.400115 ESP Fit Center 6257 is at 5.085361 -1.465994 1.400115 ESP Fit Center 6258 is at 1.864985 -5.060149 1.400115 ESP Fit Center 6259 is at 2.275193 -5.105284 1.400115 ESP Fit Center 6260 is at 2.687601 -5.090212 1.400115 ESP Fit Center 6261 is at 3.093420 -5.015254 1.400115 ESP Fit Center 6262 is at 5.287100 -1.871601 1.005845 ESP Fit Center 6263 is at 5.201901 -1.470771 1.005845 ESP Fit Center 6264 is at 2.071406 -5.201549 1.005845 ESP Fit Center 6265 is at 2.480941 -5.215850 1.005845 ESP Fit Center 6266 is at 2.888481 -5.173016 1.005845 ESP Fit Center 6267 is at 5.255495 -1.455403 0.600204 ESP Fit Center 6268 is at 2.065578 -5.256998 0.600204 ESP Fit Center 6269 is at 2.482887 -5.271571 0.600204 ESP Fit Center 6270 is at 2.898163 -5.227923 0.600204 ESP Fit Center 6271 is at 5.255495 -1.455403 0.190749 ESP Fit Center 6272 is at 2.065578 -5.256998 0.190749 ESP Fit Center 6273 is at 2.482887 -5.271571 0.190749 ESP Fit Center 6274 is at 5.201901 -1.470771 -0.214892 ESP Fit Center 6275 is at 2.071406 -5.201549 -0.214892 ESP Fit Center 6276 is at 2.480941 -5.215850 -0.214892 ESP Fit Center 6277 is at 1.864985 -5.060149 -0.609162 ESP Fit Center 6278 is at 2.275193 -5.105284 -0.609162 ESP Fit Center 6279 is at 1.961745 -4.911249 -0.984719 ESP Fit Center 6280 is at 2.378433 -4.944043 -0.984719 ESP Fit Center 6281 is at 1.660750 -4.623866 -1.334564 ESP Fit Center 6282 is at 2.067123 -4.711446 -1.334564 ESP Fit Center 6283 is at 2.482452 -4.729089 -1.334564 ESP Fit Center 6284 is at 1.661334 -4.352309 -1.652183 ESP Fit Center 6285 is at 2.066406 -4.450579 -1.652183 ESP Fit Center 6286 is at 2.482756 -4.470412 -1.652183 ESP Fit Center 6287 is at 2.895336 -4.411092 -1.652183 ESP Fit Center 6288 is at 1.315957 -3.847421 -1.931657 ESP Fit Center 6289 is at 1.677663 -4.039185 -1.931657 ESP Fit Center 6290 is at 2.072137 -4.148710 -1.931657 ESP Fit Center 6291 is at 2.480932 -4.170875 -1.931657 ESP Fit Center 6292 is at 2.884934 -4.104642 -1.931657 ESP Fit Center 6293 is at 1.169291 -3.264097 -2.167782 ESP Fit Center 6294 is at 1.479531 -3.553841 -2.167782 ESP Fit Center 6295 is at 1.856438 -3.749138 -2.167782 ESP Fit Center 6296 is at 2.272060 -3.835506 -2.167782 ESP Fit Center 6297 is at 2.695570 -3.806537 -2.167782 ESP Fit Center 6298 is at 3.095560 -3.664380 -2.167782 ESP Fit Center 6299 is at 3.442364 -3.419579 -2.167782 ESP Fit Center 6300 is at 1.780831 -3.315464 -2.356157 ESP Fit Center 6301 is at 2.170888 -3.457433 -2.356157 ESP Fit Center 6302 is at 2.585977 -3.457433 -2.356157 ESP Fit Center 6303 is at 2.976034 -3.315464 -2.356157 ESP Fit Center 6304 is at 2.458589 -1.897065 3.804974 ESP Fit Center 6305 is at 2.875344 -1.897065 3.768513 ESP Fit Center 6306 is at 2.666966 -1.536144 3.768513 ESP Fit Center 6307 is at 2.250211 -1.536144 3.768513 ESP Fit Center 6308 is at 2.041833 -1.897065 3.768513 ESP Fit Center 6309 is at 2.250211 -2.257986 3.768513 ESP Fit Center 6310 is at 2.666966 -2.257986 3.768513 ESP Fit Center 6311 is at 3.279437 -1.897065 3.660236 ESP Fit Center 6312 is at 3.169464 -1.486641 3.660236 ESP Fit Center 6313 is at 2.869013 -1.186189 3.660236 ESP Fit Center 6314 is at 2.458589 -1.076216 3.660236 ESP Fit Center 6315 is at 2.048164 -1.186189 3.660236 ESP Fit Center 6316 is at 1.747713 -1.486641 3.660236 ESP Fit Center 6317 is at 1.637740 -1.897065 3.660236 ESP Fit Center 6318 is at 1.747713 -2.307489 3.660236 ESP Fit Center 6319 is at 2.048164 -2.607940 3.660236 ESP Fit Center 6320 is at 2.458589 -2.717913 3.660236 ESP Fit Center 6321 is at 2.869013 -2.607940 3.660236 ESP Fit Center 6322 is at 3.169464 -2.307489 3.660236 ESP Fit Center 6323 is at 3.658589 -1.897065 3.483435 ESP Fit Center 6324 is at 3.586220 -1.486641 3.483435 ESP Fit Center 6325 is at 3.377842 -1.125720 3.483435 ESP Fit Center 6326 is at 3.058589 -0.857834 3.483435 ESP Fit Center 6327 is at 2.666966 -0.715295 3.483435 ESP Fit Center 6328 is at 2.250211 -0.715295 3.483435 ESP Fit Center 6329 is at 1.858589 -0.857834 3.483435 ESP Fit Center 6330 is at 1.539335 -1.125720 3.483435 ESP Fit Center 6331 is at 1.330957 -1.486641 3.483435 ESP Fit Center 6332 is at 1.258589 -1.897065 3.483435 ESP Fit Center 6333 is at 1.330957 -2.307489 3.483435 ESP Fit Center 6334 is at 1.539335 -2.668410 3.483435 ESP Fit Center 6335 is at 1.858589 -2.936295 3.483435 ESP Fit Center 6336 is at 2.250211 -3.078834 3.483435 ESP Fit Center 6337 is at 2.666966 -3.078834 3.483435 ESP Fit Center 6338 is at 3.058589 -2.936295 3.483435 ESP Fit Center 6339 is at 3.377842 -2.668410 3.483435 ESP Fit Center 6340 is at 3.586220 -2.307489 3.483435 ESP Fit Center 6341 is at 4.001279 -1.897065 3.243481 ESP Fit Center 6342 is at 3.944072 -1.480852 3.243481 ESP Fit Center 6343 is at 3.776693 -1.095508 3.243481 ESP Fit Center 6344 is at 3.511557 -0.769611 3.243481 ESP Fit Center 6345 is at 3.168326 -0.527333 3.243481 ESP Fit Center 6346 is at 1.261906 -0.923491 3.243481 ESP Fit Center 6347 is at 1.043616 -1.282455 3.243481 ESP Fit Center 6348 is at 0.930267 -1.687002 3.243481 ESP Fit Center 6349 is at 0.930267 -2.107128 3.243481 ESP Fit Center 6350 is at 1.043616 -2.511674 3.243481 ESP Fit Center 6351 is at 1.261906 -2.870638 3.243481 ESP Fit Center 6352 is at 1.568950 -3.157396 3.243481 ESP Fit Center 6353 is at 1.941973 -3.350681 3.243481 ESP Fit Center 6354 is at 2.353312 -3.436159 3.243481 ESP Fit Center 6355 is at 2.772458 -3.407488 3.243481 ESP Fit Center 6356 is at 3.168326 -3.266797 3.243481 ESP Fit Center 6357 is at 3.511557 -3.024518 3.243481 ESP Fit Center 6358 is at 3.776693 -2.698622 3.243481 ESP Fit Center 6359 is at 3.944072 -2.313278 3.243481 ESP Fit Center 6360 is at 4.297095 -1.897065 2.947664 ESP Fit Center 6361 is at 4.247538 -1.473076 2.947664 ESP Fit Center 6362 is at 4.101538 -1.071944 2.947664 ESP Fit Center 6363 is at 3.866966 -0.715295 2.947664 ESP Fit Center 6364 is at 0.730957 -1.268258 2.947664 ESP Fit Center 6365 is at 0.632513 -1.683627 2.947664 ESP Fit Center 6366 is at 0.632513 -2.110502 2.947664 ESP Fit Center 6367 is at 0.730957 -2.525871 2.947664 ESP Fit Center 6368 is at 0.922539 -2.907341 2.947664 ESP Fit Center 6369 is at 3.556469 -3.371774 2.947664 ESP Fit Center 6370 is at 3.866966 -3.078834 2.947664 ESP Fit Center 6371 is at 4.101538 -2.722185 2.947664 ESP Fit Center 6372 is at 4.247538 -2.321054 2.947664 ESP Fit Center 6373 is at 4.537050 -1.897065 2.604974 ESP Fit Center 6374 is at 4.494503 -1.478674 2.604974 ESP Fit Center 6375 is at 4.368607 -1.077411 2.604974 ESP Fit Center 6376 is at 4.368607 -2.716718 2.604974 ESP Fit Center 6377 is at 4.494503 -2.315456 2.604974 ESP Fit Center 6378 is at 4.673095 -1.470254 2.225822 ESP Fit Center 6379 is at 4.552302 -1.058868 2.225822 ESP Fit Center 6380 is at 0.351558 -3.283366 2.385074 ESP Fit Center 6381 is at 0.559936 -3.644287 2.385074 ESP Fit Center 6382 is at 0.282507 -3.846515 2.145119 ESP Fit Center 6383 is at 0.589550 -4.133274 2.145119 ESP Fit Center 6384 is at 0.962574 -4.326559 2.145119 ESP Fit Center 6385 is at 0.217530 -4.210223 1.849303 ESP Fit Center 6386 is at 0.559936 -4.465136 1.849303 ESP Fit Center 6387 is at 0.951900 -4.634212 1.849303 ESP Fit Center 6388 is at 1.372290 -4.708338 1.849303 ESP Fit Center 6389 is at 0.206951 -4.516539 1.506613 ESP Fit Center 6390 is at 0.563848 -4.738994 1.506613 ESP Fit Center 6391 is at 0.958218 -4.885053 1.506613 ESP Fit Center 6392 is at 1.373917 -4.948735 1.506613 ESP Fit Center 6393 is at 0.351558 -4.826057 1.127461 ESP Fit Center 6394 is at 0.741566 -5.004167 1.127461 ESP Fit Center 6395 is at 1.158232 -5.105249 1.127461 ESP Fit Center 6396 is at 1.586499 -5.125650 1.127461 ESP Fit Center 6397 is at 0.177123 -4.845488 0.723368 ESP Fit Center 6398 is at 0.550260 -5.046282 0.723368 ESP Fit Center 6399 is at 0.953253 -5.177222 0.723368 ESP Fit Center 6400 is at 1.373150 -5.234101 0.723368 ESP Fit Center 6401 is at 1.796455 -5.215090 0.723368 ESP Fit Center 6402 is at 0.279190 -4.951403 0.306613 ESP Fit Center 6403 is at 0.658341 -5.128204 0.306613 ESP Fit Center 6404 is at 1.062434 -5.236481 0.306613 ESP Fit Center 6405 is at 1.479190 -5.272942 0.306613 ESP Fit Center 6406 is at 0.177123 -4.845488 -0.110143 ESP Fit Center 6407 is at 0.550260 -5.046282 -0.110143 ESP Fit Center 6408 is at 0.953253 -5.177222 -0.110143 ESP Fit Center 6409 is at 1.373150 -5.234101 -0.110143 ESP Fit Center 6410 is at 1.796455 -5.215090 -0.110143 ESP Fit Center 6411 is at 0.002307 -4.577356 -0.514236 ESP Fit Center 6412 is at 0.351558 -4.826057 -0.514236 ESP Fit Center 6413 is at 0.741566 -5.004167 -0.514236 ESP Fit Center 6414 is at 1.158232 -5.105249 -0.514236 ESP Fit Center 6415 is at 1.586499 -5.125650 -0.514236 ESP Fit Center 6416 is at 0.206951 -4.516539 -0.893387 ESP Fit Center 6417 is at 0.563848 -4.738994 -0.893387 ESP Fit Center 6418 is at 0.958218 -4.885053 -0.893387 ESP Fit Center 6419 is at 1.373917 -4.948735 -0.893387 ESP Fit Center 6420 is at 1.793926 -4.927435 -0.893387 ESP Fit Center 6421 is at 0.217530 -4.210223 -1.236077 ESP Fit Center 6422 is at 0.559936 -4.465136 -1.236077 ESP Fit Center 6423 is at 0.951900 -4.634212 -1.236077 ESP Fit Center 6424 is at 1.372290 -4.708338 -1.236077 ESP Fit Center 6425 is at 0.064217 -3.487552 -1.531894 ESP Fit Center 6426 is at 0.282507 -3.846515 -1.531894 ESP Fit Center 6427 is at 0.589550 -4.133274 -1.531894 ESP Fit Center 6428 is at 0.962574 -4.326559 -1.531894 ESP Fit Center 6429 is at 1.373913 -4.412036 -1.531894 ESP Fit Center 6430 is at 0.351558 -3.283366 -1.771848 ESP Fit Center 6431 is at 0.559936 -3.644287 -1.771848 ESP Fit Center 6432 is at 0.879190 -3.912173 -1.771848 ESP Fit Center 6433 is at 1.270812 -4.054711 -1.771848 ESP Fit Center 6434 is at 0.768314 -3.283366 -1.948649 ESP Fit Center 6435 is at 3.951103 -4.260756 2.011438 ESP Fit Center 6436 is at 4.294333 -4.018478 2.011438 ESP Fit Center 6437 is at 4.559470 -3.692581 2.011438 ESP Fit Center 6438 is at 4.726848 -3.307237 2.011438 ESP Fit Center 6439 is at 5.079872 -2.891024 1.715622 ESP Fit Center 6440 is at 3.560619 -4.701600 1.715622 ESP Fit Center 6441 is at 3.969561 -4.579171 1.715622 ESP Fit Center 6442 is at 4.339245 -4.365733 1.715622 ESP Fit Center 6443 is at 4.649743 -4.072794 1.715622 ESP Fit Center 6444 is at 4.884315 -3.716145 1.715622 ESP Fit Center 6445 is at 5.030315 -3.315013 1.715622 ESP Fit Center 6446 is at 5.319826 -2.891024 1.372932 ESP Fit Center 6447 is at 5.277280 -2.472633 1.372932 ESP Fit Center 6448 is at 3.556102 -4.945517 1.372932 ESP Fit Center 6449 is at 3.963226 -4.840106 1.372932 ESP Fit Center 6450 is at 4.340796 -4.654898 1.372932 ESP Fit Center 6451 is at 4.673356 -4.397478 1.372932 ESP Fit Center 6452 is at 4.947290 -4.078383 1.372932 ESP Fit Center 6453 is at 5.151383 -3.710678 1.372932 ESP Fit Center 6454 is at 5.277280 -3.309415 1.372932 ESP Fit Center 6455 is at 5.496628 -2.891024 0.993780 ESP Fit Center 6456 is at 5.455872 -2.464213 0.993780 ESP Fit Center 6457 is at 5.335078 -2.052828 0.993780 ESP Fit Center 6458 is at 3.348675 -5.143732 0.993780 ESP Fit Center 6459 is at 3.773064 -5.082714 0.993780 ESP Fit Center 6460 is at 4.178235 -4.942483 0.993780 ESP Fit Center 6461 is at 4.549546 -4.728107 0.993780 ESP Fit Center 6462 is at 4.873575 -4.447334 0.993780 ESP Fit Center 6463 is at 5.138613 -4.110311 0.993780 ESP Fit Center 6464 is at 5.335078 -3.729221 0.993780 ESP Fit Center 6465 is at 5.455872 -3.317836 0.993780 ESP Fit Center 6466 is at 5.604904 -2.891024 0.589687 ESP Fit Center 6467 is at 5.566921 -2.468998 0.589687 ESP Fit Center 6468 is at 5.454193 -2.060536 0.589687 ESP Fit Center 6469 is at 3.135326 -5.252183 0.589687 ESP Fit Center 6470 is at 3.558631 -5.233172 0.589687 ESP Fit Center 6471 is at 3.971739 -5.138883 0.589687 ESP Fit Center 6472 is at 4.361372 -4.972346 0.589687 ESP Fit Center 6473 is at 4.715007 -4.738913 0.589687 ESP Fit Center 6474 is at 5.021279 -4.446088 0.589687 ESP Fit Center 6475 is at 5.270342 -4.103282 0.589687 ESP Fit Center 6476 is at 5.454193 -3.721512 0.589687 ESP Fit Center 6477 is at 5.566921 -3.313050 0.589687 ESP Fit Center 6478 is at 5.641365 -2.891024 0.172932 ESP Fit Center 6479 is at 5.604904 -2.474269 0.172932 ESP Fit Center 6480 is at 5.496628 -2.070176 0.172932 ESP Fit Center 6481 is at 5.319826 -1.691024 0.172932 ESP Fit Center 6482 is at 2.824610 -5.254563 0.172932 ESP Fit Center 6483 is at 3.241365 -5.291024 0.172932 ESP Fit Center 6484 is at 3.658121 -5.254563 0.172932 ESP Fit Center 6485 is at 4.062214 -5.146287 0.172932 ESP Fit Center 6486 is at 4.441365 -4.969485 0.172932 ESP Fit Center 6487 is at 4.784056 -4.729531 0.172932 ESP Fit Center 6488 is at 5.079872 -4.433715 0.172932 ESP Fit Center 6489 is at 5.319826 -4.091024 0.172932 ESP Fit Center 6490 is at 5.496628 -3.711873 0.172932 ESP Fit Center 6491 is at 5.604904 -3.307780 0.172932 ESP Fit Center 6492 is at 5.604904 -2.891024 -0.243824 ESP Fit Center 6493 is at 5.566921 -2.468998 -0.243824 ESP Fit Center 6494 is at 5.454193 -2.060536 -0.243824 ESP Fit Center 6495 is at 5.270342 -1.678767 -0.243824 ESP Fit Center 6496 is at 2.715428 -5.195304 -0.243824 ESP Fit Center 6497 is at 3.135326 -5.252183 -0.243824 ESP Fit Center 6498 is at 3.558631 -5.233172 -0.243824 ESP Fit Center 6499 is at 3.971739 -5.138883 -0.243824 ESP Fit Center 6500 is at 4.361372 -4.972346 -0.243824 ESP Fit Center 6501 is at 4.715007 -4.738913 -0.243824 ESP Fit Center 6502 is at 5.021279 -4.446088 -0.243824 ESP Fit Center 6503 is at 5.270342 -4.103282 -0.243824 ESP Fit Center 6504 is at 5.454193 -3.721512 -0.243824 ESP Fit Center 6505 is at 5.566921 -3.313050 -0.243824 ESP Fit Center 6506 is at 5.496628 -2.891024 -0.647917 ESP Fit Center 6507 is at 5.455872 -2.464213 -0.647917 ESP Fit Center 6508 is at 5.335078 -2.052828 -0.647917 ESP Fit Center 6509 is at 5.138613 -1.671738 -0.647917 ESP Fit Center 6510 is at 2.920408 -5.123331 -0.647917 ESP Fit Center 6511 is at 3.348675 -5.143732 -0.647917 ESP Fit Center 6512 is at 3.773064 -5.082714 -0.647917 ESP Fit Center 6513 is at 4.178235 -4.942483 -0.647917 ESP Fit Center 6514 is at 4.549546 -4.728107 -0.647917 ESP Fit Center 6515 is at 4.873575 -4.447334 -0.647917 ESP Fit Center 6516 is at 5.138613 -4.110311 -0.647917 ESP Fit Center 6517 is at 5.335078 -3.729221 -0.647917 ESP Fit Center 6518 is at 5.455872 -3.317836 -0.647917 ESP Fit Center 6519 is at 5.319826 -2.891024 -1.027068 ESP Fit Center 6520 is at 5.277280 -2.472633 -1.027068 ESP Fit Center 6521 is at 5.151383 -2.071371 -1.027068 ESP Fit Center 6522 is at 2.720394 -4.903135 -1.027068 ESP Fit Center 6523 is at 3.136093 -4.966818 -1.027068 ESP Fit Center 6524 is at 3.556102 -4.945517 -1.027068 ESP Fit Center 6525 is at 3.963226 -4.840106 -1.027068 ESP Fit Center 6526 is at 4.340796 -4.654898 -1.027068 ESP Fit Center 6527 is at 4.673356 -4.397478 -1.027068 ESP Fit Center 6528 is at 4.947290 -4.078383 -1.027068 ESP Fit Center 6529 is at 5.151383 -3.710678 -1.027068 ESP Fit Center 6530 is at 5.277280 -3.309415 -1.027068 ESP Fit Center 6531 is at 5.079872 -2.891024 -1.369759 ESP Fit Center 6532 is at 5.030315 -2.467036 -1.369759 ESP Fit Center 6533 is at 3.134466 -4.726421 -1.369759 ESP Fit Center 6534 is at 3.560619 -4.701600 -1.369759 ESP Fit Center 6535 is at 3.969561 -4.579171 -1.369759 ESP Fit Center 6536 is at 4.339245 -4.365733 -1.369759 ESP Fit Center 6537 is at 4.649743 -4.072794 -1.369759 ESP Fit Center 6538 is at 4.884315 -3.716145 -1.369759 ESP Fit Center 6539 is at 5.030315 -3.315013 -1.369759 ESP Fit Center 6540 is at 4.784056 -2.891024 -1.665575 ESP Fit Center 6541 is at 4.726848 -2.474812 -1.665575 ESP Fit Center 6542 is at 3.136088 -4.430118 -1.665575 ESP Fit Center 6543 is at 3.555235 -4.401448 -1.665575 ESP Fit Center 6544 is at 3.951103 -4.260756 -1.665575 ESP Fit Center 6545 is at 4.294333 -4.018478 -1.665575 ESP Fit Center 6546 is at 4.559470 -3.692581 -1.665575 ESP Fit Center 6547 is at 4.726848 -3.307237 -1.665575 ESP Fit Center 6548 is at 4.441365 -2.891024 -1.905529 ESP Fit Center 6549 is at 3.449743 -4.072794 -1.905529 ESP Fit Center 6550 is at 3.841365 -3.930255 -1.905529 ESP Fit Center 6551 is at 4.160619 -3.662370 -1.905529 ESP Fit Center 6552 is at 4.368996 -3.301449 -1.905529 ESP Fit Center 6553 is at 4.062214 -2.891024 -2.082331 ESP Fit Center 6554 is at 3.651789 -3.601900 -2.082331 ESP Fit Center 6555 is at 3.952241 -3.301449 -2.082331 ESP Fit Center 6556 is at -1.221443 -0.128336 3.000329 ESP Fit Center 6557 is at -0.812943 -0.128336 2.972387 ESP Fit Center 6558 is at -1.017193 0.225435 2.972387 ESP Fit Center 6559 is at -1.425693 0.225435 2.972387 ESP Fit Center 6560 is at -1.017193 -0.482108 2.972387 ESP Fit Center 6561 is at -0.412053 -0.128336 2.889081 ESP Fit Center 6562 is at -0.520490 0.276359 2.889081 ESP Fit Center 6563 is at -0.816748 0.572616 2.889081 ESP Fit Center 6564 is at -1.221443 0.681054 2.889081 ESP Fit Center 6565 is at -1.626138 0.572616 2.889081 ESP Fit Center 6566 is at -0.520490 -0.533031 2.889081 ESP Fit Center 6567 is at -0.305864 0.639926 2.751963 ESP Fit Center 6568 is at -0.623841 0.906740 2.751963 ESP Fit Center 6569 is at -2.344567 -0.537120 -2.751305 ESP Fit Center 6570 is at -2.137022 -0.896598 -2.751305 ESP Fit Center 6571 is at -1.428988 -1.305382 -2.751305 ESP Fit Center 6572 is at -2.030833 -0.128336 -2.888423 ESP Fit Center 6573 is at -1.922395 -0.533031 -2.888423 ESP Fit Center 6574 is at -1.626138 -0.829289 -2.888423 ESP Fit Center 6575 is at -1.221443 -0.937727 -2.888423 ESP Fit Center 6576 is at -1.629943 -0.128336 -2.971729 ESP Fit Center 6577 is at -1.425693 -0.482108 -2.971729 ESP Fit Center 6578 is at -1.221443 -0.128336 -2.999671 ESP Fit Center 6579 is at -2.280039 -0.945920 3.273202 ESP Fit Center 6580 is at -1.871539 -0.945920 3.245260 ESP Fit Center 6581 is at -2.075789 -0.592149 3.245260 ESP Fit Center 6582 is at -2.484289 -0.592149 3.245260 ESP Fit Center 6583 is at -2.688539 -0.945920 3.245260 ESP Fit Center 6584 is at -2.484289 -1.299692 3.245260 ESP Fit Center 6585 is at -2.075789 -1.299692 3.245260 ESP Fit Center 6586 is at -1.470648 -0.945920 3.161954 ESP Fit Center 6587 is at -1.579086 -0.541225 3.161954 ESP Fit Center 6588 is at -1.875344 -0.244968 3.161954 ESP Fit Center 6589 is at -2.280039 -0.136530 3.161954 ESP Fit Center 6590 is at -2.684734 -0.244968 3.161954 ESP Fit Center 6591 is at -2.980991 -0.541225 3.161954 ESP Fit Center 6592 is at -3.089429 -0.945920 3.161954 ESP Fit Center 6593 is at -2.980991 -1.350616 3.161954 ESP Fit Center 6594 is at -2.684734 -1.646873 3.161954 ESP Fit Center 6595 is at -2.280039 -1.755311 3.161954 ESP Fit Center 6596 is at -1.875344 -1.646873 3.161954 ESP Fit Center 6597 is at -1.579086 -1.350616 3.161954 ESP Fit Center 6598 is at -1.084835 -0.945920 3.024836 ESP Fit Center 6599 is at -1.156915 -0.537137 3.024836 ESP Fit Center 6600 is at -1.364460 -0.177659 3.024836 ESP Fit Center 6601 is at -1.682437 0.089156 3.024836 ESP Fit Center 6602 is at -2.072494 0.231125 3.024836 ESP Fit Center 6603 is at -3.475242 -0.945920 3.024836 ESP Fit Center 6604 is at -3.403162 -1.354704 3.024836 ESP Fit Center 6605 is at -3.195618 -1.714182 3.024836 ESP Fit Center 6606 is at -2.877640 -1.980997 3.024836 ESP Fit Center 6607 is at -1.682437 -1.980997 3.024836 ESP Fit Center 6608 is at -1.364460 -1.714182 3.024836 ESP Fit Center 6609 is at -1.156915 -1.354704 3.024836 ESP Fit Center 6610 is at -0.948211 -1.755823 2.836460 ESP Fit Center 6611 is at -0.779090 -1.366467 2.836460 ESP Fit Center 6612 is at -2.280039 -0.945920 -2.726798 ESP Fit Center 6613 is at -1.285613 1.138816 2.837000 ESP Fit Center 6614 is at -2.593014 2.412269 -2.698316 ESP Fit Center 6615 is at -2.903254 2.122525 -2.698316 ESP Fit Center 6616 is at -2.291714 2.173892 -2.886692 ESP Fit Center 6617 is at -2.609691 1.907078 -2.886692 ESP Fit Center 6618 is at -2.817236 1.547599 -2.886692 ESP Fit Center 6619 is at -2.889316 1.138816 -2.886692 ESP Fit Center 6620 is at -2.817236 0.730032 -2.886692 ESP Fit Center 6621 is at -2.609691 0.370554 -2.886692 ESP Fit Center 6622 is at -2.291714 0.103739 -2.886692 ESP Fit Center 6623 is at -0.884722 1.138816 -3.023810 ESP Fit Center 6624 is at -0.993160 1.543511 -3.023810 ESP Fit Center 6625 is at -1.289417 1.839768 -3.023810 ESP Fit Center 6626 is at -1.694112 1.948206 -3.023810 ESP Fit Center 6627 is at -2.098808 1.839768 -3.023810 ESP Fit Center 6628 is at -2.395065 1.543511 -3.023810 ESP Fit Center 6629 is at -2.503503 1.138816 -3.023810 ESP Fit Center 6630 is at -2.395065 0.734121 -3.023810 ESP Fit Center 6631 is at -2.098808 0.437863 -3.023810 ESP Fit Center 6632 is at -1.694112 0.329426 -3.023810 ESP Fit Center 6633 is at -1.289417 0.437863 -3.023810 ESP Fit Center 6634 is at -0.993160 0.734121 -3.023810 ESP Fit Center 6635 is at -1.285613 1.138816 -3.107115 ESP Fit Center 6636 is at -1.489862 1.492587 -3.107115 ESP Fit Center 6637 is at -1.898362 1.492587 -3.107115 ESP Fit Center 6638 is at -2.102612 1.138816 -3.107115 ESP Fit Center 6639 is at -1.898362 0.785045 -3.107115 ESP Fit Center 6640 is at -1.489862 0.785045 -3.107115 ESP Fit Center 6641 is at -1.694112 1.138816 -3.135058 ESP Fit Center 6642 is at -2.208680 -2.375752 3.096147 ESP Fit Center 6643 is at -1.800180 -2.375752 3.068205 ESP Fit Center 6644 is at -2.004430 -2.021980 3.068205 ESP Fit Center 6645 is at -2.617180 -2.375752 3.068205 ESP Fit Center 6646 is at -2.412930 -2.729523 3.068205 ESP Fit Center 6647 is at -2.004430 -2.729523 3.068205 ESP Fit Center 6648 is at -1.399290 -2.375752 2.984899 ESP Fit Center 6649 is at -1.507728 -1.971057 2.984899 ESP Fit Center 6650 is at -2.208680 -3.185142 2.984899 ESP Fit Center 6651 is at 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Center 6851 is at -4.005219 3.874217 1.250416 ESP Fit Center 6852 is at -4.385031 3.712814 1.250416 ESP Fit Center 6853 is at -4.737295 3.497830 1.250416 ESP Fit Center 6854 is at -5.054504 3.233848 1.250416 ESP Fit Center 6855 is at -5.329895 2.926492 1.250416 ESP Fit Center 6856 is at -5.557601 2.582315 1.250416 ESP Fit Center 6857 is at -5.732767 2.208651 1.250416 ESP Fit Center 6858 is at -5.851661 1.813465 1.250416 ESP Fit Center 6859 is at -5.911748 1.405179 1.250416 ESP Fit Center 6860 is at -3.399533 4.119999 0.856145 ESP Fit Center 6861 is at -3.803092 4.048840 0.856145 ESP Fit Center 6862 is at -4.192821 3.922210 0.856145 ESP Fit Center 6863 is at -4.561133 3.742572 0.856145 ESP Fit Center 6864 is at -4.900860 3.513423 0.856145 ESP Fit Center 6865 is at -5.205389 3.239224 0.856145 ESP Fit Center 6866 is at -5.468794 2.925311 0.856145 ESP Fit Center 6867 is at -5.685946 2.577793 0.856145 ESP Fit Center 6868 is at -5.852621 2.203436 0.856145 ESP Fit Center 6869 is at -5.965573 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ESP Fit Center 6906 is at -3.888349 -4.098107 2.514255 ESP Fit Center 6907 is at -3.515326 -4.291392 2.514255 ESP Fit Center 6908 is at -3.103987 -4.376869 2.514255 ESP Fit Center 6909 is at -2.684841 -4.348199 2.514255 ESP Fit Center 6910 is at -2.288972 -4.207507 2.514255 ESP Fit Center 6911 is at -4.824786 -2.624338 2.218439 ESP Fit Center 6912 is at -4.824786 -3.051213 2.218439 ESP Fit Center 6913 is at -4.726341 -3.466582 2.218439 ESP Fit Center 6914 is at -4.534760 -3.848052 2.218439 ESP Fit Center 6915 is at -4.260370 -4.175057 2.218439 ESP Fit Center 6916 is at -3.917964 -4.429969 2.218439 ESP Fit Center 6917 is at -3.526000 -4.599046 2.218439 ESP Fit Center 6918 is at -3.105610 -4.673172 2.218439 ESP Fit Center 6919 is at -2.679457 -4.648351 2.218439 ESP Fit Center 6920 is at -2.270515 -4.525922 2.218439 ESP Fit Center 6921 is at -5.066507 -2.627501 1.875749 ESP Fit Center 6922 is at -5.066507 -3.048050 1.875749 ESP Fit Center 6923 is at -4.981851 -3.459990 1.875749 ESP Fit Center 6924 is at -4.816006 -3.846457 1.875749 ESP Fit Center 6925 is at -4.575759 -4.191628 1.875749 ESP Fit Center 6926 is at -4.270949 -4.481372 1.875749 ESP Fit Center 6927 is at -3.914052 -4.703827 1.875749 ESP Fit Center 6928 is at -3.519682 -4.849886 1.875749 ESP Fit Center 6929 is at -3.103983 -4.913569 1.875749 ESP Fit Center 6930 is at -2.683974 -4.892268 1.875749 ESP Fit Center 6931 is at -5.243761 -3.052152 1.496597 ESP Fit Center 6932 is at -5.162619 -3.473156 1.496597 ESP Fit Center 6933 is at -5.003267 -3.871197 1.496597 ESP Fit Center 6934 is at -4.771466 -4.231886 1.496597 ESP Fit Center 6935 is at -4.475593 -4.542189 1.496597 ESP Fit Center 6936 is at -4.126341 -4.790890 1.496597 ESP Fit Center 6937 is at -3.736334 -4.969000 1.496597 ESP Fit Center 6938 is at -3.319668 -5.070083 1.496597 ESP Fit Center 6939 is at -2.891401 -5.090483 1.496597 ESP Fit Center 6940 is at -2.467012 -5.029466 1.496597 ESP Fit Center 6941 is at -5.352734 -3.049642 1.092504 ESP Fit Center 6942 is at -5.277074 -3.466564 1.092504 ESP Fit Center 6943 is at -5.128185 -3.863277 1.092504 ESP Fit Center 6944 is at -4.910853 -4.227029 1.092504 ESP Fit Center 6945 is at -4.632063 -4.546129 1.092504 ESP Fit Center 6946 is at -4.300777 -4.810322 1.092504 ESP Fit Center 6947 is at -3.927640 -5.011115 1.092504 ESP Fit Center 6948 is at -3.524647 -5.142055 1.092504 ESP Fit Center 6949 is at -3.104750 -5.198934 1.092504 ESP Fit Center 6950 is at -2.681445 -5.179924 1.092504 ESP Fit Center 6951 is at -5.398710 -2.837776 0.675749 ESP Fit Center 6952 is at -5.362249 -3.254531 0.675749 ESP Fit Center 6953 is at -5.253973 -3.658624 0.675749 ESP Fit Center 6954 is at -5.077171 -4.037776 0.675749 ESP Fit Center 6955 is at -4.837217 -4.380466 0.675749 ESP Fit Center 6956 is at -4.541401 -4.676282 0.675749 ESP Fit Center 6957 is at -4.198710 -4.916237 0.675749 ESP Fit Center 6958 is at -3.819559 -5.093038 0.675749 ESP Fit Center 6959 is at -3.415466 -5.201314 0.675749 ESP Fit Center 6960 is at 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1.604691 ESP Fit Center 7284 is at -6.281408 0.473904 1.604691 ESP Fit Center 7285 is at -6.440760 0.075864 1.604691 ESP Fit Center 7286 is at -6.521902 -0.345141 1.604691 ESP Fit Center 7287 is at -6.521902 -0.773893 1.604691 ESP Fit Center 7288 is at -6.440760 -1.194898 1.604691 ESP Fit Center 7289 is at -6.281408 -1.592938 1.604691 ESP Fit Center 7290 is at -6.049607 -1.953628 1.604691 ESP Fit Center 7291 is at -5.753734 -2.263930 1.604691 ESP Fit Center 7292 is at -5.404483 -2.512631 1.604691 ESP Fit Center 7293 is at -6.188994 0.829736 1.200598 ESP Fit Center 7294 is at -6.406326 0.465984 1.200598 ESP Fit Center 7295 is at -6.555215 0.069271 1.200598 ESP Fit Center 7296 is at -6.630875 -0.347651 1.200598 ESP Fit Center 7297 is at -6.630875 -0.771383 1.200598 ESP Fit Center 7298 is at -6.555215 -1.188305 1.200598 ESP Fit Center 7299 is at -6.406326 -1.585018 1.200598 ESP Fit Center 7300 is at -6.188994 -1.948770 1.200598 ESP Fit Center 7301 is at -5.910205 -2.267870 1.200598 ESP Fit Center 7302 is at -5.578918 -2.532063 1.200598 ESP Fit Center 7303 is at -6.355312 0.640483 0.783842 ESP Fit Center 7304 is at -6.532114 0.261331 0.783842 ESP Fit Center 7305 is at -6.640390 -0.142761 0.783842 ESP Fit Center 7306 is at -6.676851 -0.559517 0.783842 ESP Fit Center 7307 is at -6.640390 -0.976273 0.783842 ESP Fit Center 7308 is at -6.532114 -1.380365 0.783842 ESP Fit Center 7309 is at -6.355312 -1.759517 0.783842 ESP Fit Center 7310 is at -6.115358 -2.102207 0.783842 ESP Fit Center 7311 is at -5.819542 -2.398024 0.783842 ESP Fit Center 7312 is at -5.476851 -2.637978 0.783842 ESP Fit Center 7313 is at -6.555215 0.069271 0.367087 ESP Fit Center 7314 is at -6.630875 -0.347651 0.367087 ESP Fit Center 7315 is at -6.630875 -0.771383 0.367087 ESP Fit Center 7316 is at -6.555215 -1.188305 0.367087 ESP Fit Center 7317 is at -6.406326 -1.585018 0.367087 ESP Fit Center 7318 is at -6.188994 -1.948770 0.367087 ESP Fit Center 7319 is at -5.910205 -2.267870 0.367087 ESP Fit Center 7320 is at -5.578918 -2.532063 0.367087 ESP Fit Center 7321 is at -6.521902 -0.773893 -0.037006 ESP Fit Center 7322 is at -6.440760 -1.194898 -0.037006 ESP Fit Center 7323 is at -6.281408 -1.592938 -0.037006 ESP Fit Center 7324 is at -6.049607 -1.953628 -0.037006 ESP Fit Center 7325 is at -5.753734 -2.263930 -0.037006 ESP Fit Center 7326 is at -1.630166 5.005752 1.147655 ESP Fit Center 7327 is at -2.050556 4.931626 1.147655 ESP Fit Center 7328 is at -2.442519 4.762550 1.147655 ESP Fit Center 7329 is at -2.784926 4.507638 1.147655 ESP Fit Center 7330 is at -3.059316 4.180632 1.147655 ESP Fit Center 7331 is at -1.208529 5.224849 0.804965 ESP Fit Center 7332 is at -1.628538 5.246150 0.804965 ESP Fit Center 7333 is at -2.044237 5.182467 0.804965 ESP Fit Center 7334 is at -2.438608 5.036408 0.804965 ESP Fit Center 7335 is at -2.795504 4.813953 0.804965 ESP Fit Center 7336 is at -3.100315 4.524209 0.804965 ESP Fit Center 7337 is at -3.340561 4.179037 0.804965 ESP Fit Center 7338 is at 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ESP Fit Center 7375 is at -1.844223 5.402663 -1.215884 ESP Fit Center 7376 is at -2.260890 5.301581 -1.215884 ESP Fit Center 7377 is at -2.650897 5.123471 -1.215884 ESP Fit Center 7378 is at -3.000149 4.874770 -1.215884 ESP Fit Center 7379 is at -3.296022 4.564467 -1.215884 ESP Fit Center 7380 is at -3.527823 4.203777 -1.215884 ESP Fit Center 7381 is at -0.423835 4.934230 -1.595035 ESP Fit Center 7382 is at -0.801405 5.119437 -1.595035 ESP Fit Center 7383 is at -1.208529 5.224849 -1.595035 ESP Fit Center 7384 is at -1.628538 5.246150 -1.595035 ESP Fit Center 7385 is at -2.044237 5.182467 -1.595035 ESP Fit Center 7386 is at -2.438608 5.036408 -1.595035 ESP Fit Center 7387 is at -2.795504 4.813953 -1.595035 ESP Fit Center 7388 is at -3.100315 4.524209 -1.595035 ESP Fit Center 7389 is at -3.340561 4.179037 -1.595035 ESP Fit Center 7390 is at -0.795071 4.858503 -1.937726 ESP Fit Center 7391 is at -1.204013 4.980932 -1.937726 ESP Fit Center 7392 is at -1.630166 5.005752 -1.937726 ESP Fit Center 7393 is at -2.050556 4.931626 -1.937726 ESP Fit Center 7394 is at -2.442519 4.762550 -1.937726 ESP Fit Center 7395 is at -2.784926 4.507638 -1.937726 ESP Fit Center 7396 is at -3.059316 4.180632 -1.937726 ESP Fit Center 7397 is at -3.250897 3.799163 -1.937726 ESP Fit Center 7398 is at -0.813528 4.540088 -2.233542 ESP Fit Center 7399 is at -1.209396 4.680780 -2.233542 ESP Fit Center 7400 is at -1.628543 4.709450 -2.233542 ESP Fit Center 7401 is at -2.039881 4.623973 -2.233542 ESP Fit Center 7402 is at -2.412905 4.430688 -2.233542 ESP Fit Center 7403 is at -2.719948 4.143929 -2.233542 ESP Fit Center 7404 is at -2.938239 3.784966 -2.233542 ESP Fit Center 7405 is at -3.051587 3.380419 -2.233542 ESP Fit Center 7406 is at -0.923266 4.209587 -2.473496 ESP Fit Center 7407 is at -1.314888 4.352126 -2.473496 ESP Fit Center 7408 is at -1.731644 4.352126 -2.473496 ESP Fit Center 7409 is at -2.123266 4.209587 -2.473496 ESP Fit Center 7410 is at -2.442519 3.941701 -2.473496 ESP Fit Center 7411 is at -2.650897 3.580780 -2.473496 ESP Fit Center 7412 is at -2.723266 3.170356 -2.473496 ESP Fit Center 7413 is at -2.650897 2.759932 -2.473496 ESP Fit Center 7414 is at -1.112842 3.881232 -2.650298 ESP Fit Center 7415 is at -1.523266 3.991205 -2.650298 ESP Fit Center 7416 is at -1.933690 3.881232 -2.650298 ESP Fit Center 7417 is at -2.234141 3.580780 -2.650298 ESP Fit Center 7418 is at -2.344114 3.170356 -2.650298 ESP Fit Center 7419 is at -1.731644 3.531277 -2.758574 ESP Fit Center 7420 is at 1.488760 4.122791 -0.733577 ESP Fit Center 7421 is at 1.725983 3.839348 -1.150333 ESP Fit Center 7422 is at 1.419712 4.132173 -1.150333 ESP Fit Center 7423 is at 1.066076 4.365606 -1.150333 ESP Fit Center 7424 is at 1.578279 3.840593 -1.554426 ESP Fit Center 7425 is at 1.254250 4.121367 -1.554426 ESP Fit Center 7426 is at 0.882939 4.335743 -1.554426 ESP Fit Center 7427 is at 1.378060 3.790738 -1.933577 ESP Fit Center 7428 is at 1.045500 4.048158 -1.933577 ESP Fit Center 7429 is at 0.667930 4.233365 -1.933577 ESP Fit Center 7430 is at 1.043949 3.758993 -2.276267 ESP Fit Center 7431 is at 0.674265 3.972431 -2.276267 ESP Fit Center 7432 is at 0.265323 4.094860 -2.276267 ESP Fit Center 7433 is at 0.655807 3.654016 -2.572084 ESP Fit Center 7434 is at 0.259939 3.794708 -2.572084 ESP Fit Center 7435 is at 0.546069 3.323515 -2.812038 ESP Fit Center 7436 is at 0.154447 3.466054 -2.812038 ESP Fit Center 7437 is at -0.262308 3.466054 -2.812038 ESP Fit Center 7438 is at -0.053931 3.105133 -2.988840 ESP Fit Center 7439 is at -0.464355 2.995160 -2.988840 ESP Fit Center 7440 is at -0.262308 2.645205 -3.097116 ESP Fit Center 7441 is at -0.470686 2.284284 -3.097116 ESP Fit Center 7442 is at -0.557335 2.551013 3.342714 ESP Fit Center 7443 is at -0.140579 2.551013 3.306253 ESP Fit Center 7444 is at -0.348957 2.911934 3.306253 ESP Fit Center 7445 is at -0.765712 2.911934 3.306253 ESP Fit Center 7446 is at -0.974090 2.551013 3.306253 ESP Fit Center 7447 is at -0.765712 2.190092 3.306253 ESP Fit Center 7448 is at -0.348957 2.190092 3.306253 ESP Fit Center 7449 is at 0.263514 2.551013 3.197976 ESP Fit Center 7450 is at 0.153541 2.961437 3.197976 ESP Fit Center 7451 is at -0.146910 3.261889 3.197976 ESP Fit Center 7452 is at -0.557335 3.371862 3.197976 ESP Fit Center 7453 is at -0.967759 3.261889 3.197976 ESP Fit Center 7454 is at -1.268210 2.961437 3.197976 ESP Fit Center 7455 is at -1.378183 2.551013 3.197976 ESP Fit Center 7456 is at -1.268210 2.140589 3.197976 ESP Fit Center 7457 is at -0.967759 1.840138 3.197976 ESP Fit Center 7458 is at -0.557335 1.730165 3.197976 ESP Fit Center 7459 is at -0.146910 1.840138 3.197976 ESP Fit Center 7460 is at 0.153541 2.140589 3.197976 ESP Fit Center 7461 is at 0.642665 2.551013 3.021175 ESP Fit Center 7462 is at 0.570297 2.961437 3.021175 ESP Fit Center 7463 is at 0.361919 3.322358 3.021175 ESP Fit Center 7464 is at 0.042665 3.590244 3.021175 ESP Fit Center 7465 is at -0.348957 3.732782 3.021175 ESP Fit Center 7466 is at -0.765712 3.732782 3.021175 ESP Fit Center 7467 is at -1.157335 3.590244 3.021175 ESP Fit Center 7468 is at -1.476588 3.322358 3.021175 ESP Fit Center 7469 is at -1.684966 2.961437 3.021175 ESP Fit Center 7470 is at -1.757335 2.551013 3.021175 ESP Fit Center 7471 is at -1.476588 1.779668 3.021175 ESP Fit Center 7472 is at -1.157335 1.511783 3.021175 ESP Fit Center 7473 is at -0.765712 1.369244 3.021175 ESP Fit Center 7474 is at -0.348957 1.369244 3.021175 ESP Fit Center 7475 is at 0.042665 1.511783 3.021175 ESP Fit Center 7476 is at 0.570297 2.140589 3.021175 ESP Fit Center 7477 is at 0.928149 2.967226 2.781221 ESP Fit Center 7478 is at 0.760770 3.352570 2.781221 ESP Fit Center 7479 is at 0.495633 3.678467 2.781221 ESP Fit Center 7480 is at 0.152403 3.920745 2.781221 ESP Fit Center 7481 is at -0.243465 4.061437 2.781221 ESP Fit Center 7482 is at -0.662612 4.090107 2.781221 ESP Fit Center 7483 is at -1.073950 4.004630 2.781221 ESP Fit Center 7484 is at -1.446974 3.811345 2.781221 ESP Fit Center 7485 is at -1.754017 3.524586 2.781221 ESP Fit Center 7486 is at -1.972308 3.165623 2.781221 ESP Fit Center 7487 is at -0.662612 1.011919 2.781221 ESP Fit Center 7488 is at -0.243465 1.040590 2.781221 ESP Fit Center 7489 is at 1.085615 3.376133 2.485404 ESP Fit Center 7490 is at 0.851043 3.732782 2.485404 ESP Fit Center 7491 is at 0.540545 4.025722 2.485404 ESP Fit Center 7492 is at 0.170861 4.239160 2.485404 ESP Fit Center 7493 is at -0.238081 4.361589 2.485404 ESP Fit Center 7494 is at -0.664234 4.386409 2.485404 ESP Fit Center 7495 is at -1.084624 4.312283 2.485404 ESP Fit Center 7496 is at -1.476588 4.143207 2.485404 ESP Fit Center 7497 is at -1.818994 3.888294 2.485404 ESP Fit Center 7498 is at -2.093385 3.561289 2.485404 ESP Fit Center 7499 is at 1.148590 3.738372 2.142714 ESP Fit Center 7500 is at 0.874656 4.057467 2.142714 ESP Fit Center 7501 is at 0.542096 4.314887 2.142714 ESP Fit Center 7502 is at 0.164526 4.500094 2.142714 ESP Fit Center 7503 is at -0.242598 4.605506 2.142714 ESP Fit Center 7504 is at -0.662607 4.626806 2.142714 ESP Fit Center 7505 is at -1.078306 4.563124 2.142714 ESP Fit Center 7506 is at -1.472677 4.417065 2.142714 ESP Fit Center 7507 is at -1.829573 4.194610 2.142714 ESP Fit Center 7508 is at 1.074875 4.107322 1.763562 ESP Fit Center 7509 is at 0.750846 4.388096 1.763562 ESP Fit Center 7510 is at 0.379535 4.602472 1.763562 ESP Fit Center 7511 is at -0.025636 4.742703 1.763562 ESP Fit Center 7512 is at -0.450025 4.803721 1.763562 ESP Fit Center 7513 is at -0.878292 4.783320 1.763562 ESP Fit Center 7514 is at 1.222579 4.106077 1.359470 ESP Fit Center 7515 is at 0.916308 4.398902 1.359470 ESP Fit Center 7516 is at 0.562672 4.632335 1.359470 ESP Fit Center 7517 is at 0.173039 4.798872 1.359470 ESP Fit Center 7518 is at -3.200439 1.521083 3.679597 ESP Fit Center 7519 is at -2.783684 1.521083 3.643135 ESP Fit Center 7520 is at -2.992062 1.882004 3.643135 ESP Fit Center 7521 is at -3.408817 1.882004 3.643135 ESP Fit Center 7522 is at -3.617195 1.521083 3.643135 ESP Fit Center 7523 is at -3.408817 1.160162 3.643135 ESP Fit Center 7524 is at -2.992062 1.160162 3.643135 ESP Fit Center 7525 is at -2.379591 1.521083 3.534859 ESP Fit Center 7526 is at -2.489564 1.931507 3.534859 ESP Fit Center 7527 is at -2.790015 2.231958 3.534859 ESP Fit Center 7528 is at -3.200439 2.341931 3.534859 ESP Fit Center 7529 is at -3.610864 2.231958 3.534859 ESP Fit Center 7530 is at -3.911315 1.931507 3.534859 ESP Fit Center 7531 is at -4.021288 1.521083 3.534859 ESP Fit Center 7532 is at -3.911315 1.110659 3.534859 ESP Fit Center 7533 is at -3.610864 0.810207 3.534859 ESP Fit Center 7534 is at -3.200439 0.700235 3.534859 ESP Fit Center 7535 is at -2.790015 0.810207 3.534859 ESP Fit Center 7536 is at -2.489564 1.110659 3.534859 ESP Fit Center 7537 is at -2.000439 1.521083 3.358058 ESP Fit Center 7538 is at -2.072808 1.931507 3.358058 ESP Fit Center 7539 is at -2.281186 2.292428 3.358058 ESP Fit Center 7540 is at -2.600439 2.560313 3.358058 ESP Fit Center 7541 is at -2.992062 2.702852 3.358058 ESP Fit Center 7542 is at -3.408817 2.702852 3.358058 ESP Fit Center 7543 is at -3.800439 2.560313 3.358058 ESP Fit Center 7544 is at -4.119693 2.292428 3.358058 ESP Fit Center 7545 is at -4.328071 1.931507 3.358058 ESP Fit Center 7546 is at -4.400439 1.521083 3.358058 ESP Fit Center 7547 is at -4.328071 1.110659 3.358058 ESP Fit Center 7548 is at -4.119693 0.749738 3.358058 ESP Fit Center 7549 is at -3.800439 0.481852 3.358058 ESP Fit Center 7550 is at -3.408817 0.339314 3.358058 ESP Fit Center 7551 is at -2.992062 0.339314 3.358058 ESP Fit Center 7552 is at -2.600439 0.481852 3.358058 ESP Fit Center 7553 is at -2.281186 0.749738 3.358058 ESP Fit Center 7554 is at -2.072808 1.110659 3.358058 ESP Fit Center 7555 is at -1.657749 1.521083 3.118104 ESP Fit Center 7556 is at -1.714956 1.937296 3.118104 ESP Fit Center 7557 is at -1.882335 2.322640 3.118104 ESP Fit Center 7558 is at -2.147471 2.648536 3.118104 ESP Fit Center 7559 is at -2.490702 2.890815 3.118104 ESP Fit Center 7560 is at -2.886570 3.031506 3.118104 ESP Fit Center 7561 is at -3.305716 3.060177 3.118104 ESP Fit Center 7562 is at -3.717055 2.974700 3.118104 ESP Fit Center 7563 is at -4.090079 2.781414 3.118104 ESP Fit Center 7564 is at -4.397122 2.494656 3.118104 ESP Fit Center 7565 is at -4.615412 2.135692 3.118104 ESP Fit Center 7566 is at -4.728761 1.731146 3.118104 ESP Fit Center 7567 is at -4.728761 1.311020 3.118104 ESP Fit Center 7568 is at -4.615412 0.906473 3.118104 ESP Fit Center 7569 is at -4.397122 0.547510 3.118104 ESP Fit Center 7570 is at -4.090079 0.260751 3.118104 ESP Fit Center 7571 is at -3.717055 0.067466 3.118104 ESP Fit Center 7572 is at -3.305716 -0.018011 3.118104 ESP Fit Center 7573 is at -2.886570 0.010659 3.118104 ESP Fit Center 7574 is at -2.490702 0.151351 3.118104 ESP Fit Center 7575 is at -2.147471 0.393629 3.118104 ESP Fit Center 7576 is at -1.882335 0.719526 3.118104 ESP Fit Center 7577 is at -1.714956 1.104870 3.118104 ESP Fit Center 7578 is at -2.102559 2.995792 2.822287 ESP Fit Center 7579 is at -2.472244 3.209229 2.822287 ESP Fit Center 7580 is at -2.881186 3.331659 2.822287 ESP Fit Center 7581 is at -3.307339 3.356479 2.822287 ESP Fit Center 7582 is at -3.727729 3.282353 2.822287 ESP Fit Center 7583 is at -4.119693 3.113276 2.822287 ESP Fit Center 7584 is at -4.462099 2.858364 2.822287 ESP Fit Center 7585 is at -4.736489 2.531359 2.822287 ESP Fit Center 7586 is at -4.928071 2.149889 2.822287 ESP Fit Center 7587 is at -5.026515 1.734521 2.822287 ESP Fit Center 7588 is at -5.026515 1.307645 2.822287 ESP Fit Center 7589 is at -4.928071 0.892277 2.822287 ESP Fit Center 7590 is at -2.478579 3.470164 2.479597 ESP Fit Center 7591 is at -2.885703 3.575576 2.479597 ESP Fit Center 7592 is at -3.305712 3.596876 2.479597 ESP Fit Center 7593 is at -3.721411 3.533193 2.479597 ESP Fit Center 7594 is at -4.115782 3.387135 2.479597 ESP Fit Center 7595 is at -4.472678 3.164679 2.479597 ESP Fit Center 7596 is at -4.777489 2.874935 2.479597 ESP Fit Center 7597 is at -5.017735 2.529764 2.479597 ESP Fit Center 7598 is at -5.183581 2.143298 2.479597 ESP Fit Center 7599 is at -5.268237 1.731357 2.479597 ESP Fit Center 7600 is at -5.268237 1.310809 2.479597 ESP Fit Center 7601 is at -5.183581 0.898868 2.479597 ESP Fit Center 7602 is at -2.668741 3.712773 2.100445 ESP Fit Center 7603 is at -3.093130 3.773791 2.100445 ESP Fit Center 7604 is at -3.521397 3.753390 2.100445 ESP Fit Center 7605 is at -3.938064 3.652308 2.100445 ESP Fit Center 7606 is at -4.328071 3.474197 2.100445 ESP Fit Center 7607 is at -4.677322 3.225496 2.100445 ESP Fit Center 7608 is at -4.973195 2.915194 2.100445 ESP Fit Center 7609 is at -5.204997 2.554504 2.100445 ESP Fit Center 7610 is at -5.364348 2.156464 2.100445 ESP Fit Center 7611 is at -5.445490 1.735459 2.100445 ESP Fit Center 7612 is at -2.883174 3.863231 1.696352 ESP Fit Center 7613 is at -3.306479 3.882242 1.696352 ESP Fit Center 7614 is at -3.726376 3.825363 1.696352 ESP Fit Center 7615 is at -4.129369 3.694422 1.696352 ESP Fit Center 7616 is at -4.502506 3.493629 1.696352 ESP Fit Center 7617 is at -4.833793 3.229437 1.696352 ESP Fit Center 7618 is at -5.112582 2.910336 1.696352 ESP Fit Center 7619 is at -4.906938 3.531592 0.811713 ESP Fit Center 7620 is at -3.955657 4.120302 0.432561 ESP Fit Center 7621 is at -4.372324 4.019220 0.432561 ESP Fit Center 7622 is at -4.762331 3.841110 0.432561 ESP Fit Center 7623 is at -5.111582 3.592409 0.432561 ESP Fit Center 7624 is at -5.407455 3.282106 0.432561 ESP Fit Center 7625 is at -5.639257 2.921416 0.432561 ESP Fit Center 7626 is at -5.798608 2.523376 0.432561 ESP Fit Center 7627 is at -3.740739 4.249154 0.028468 ESP Fit Center 7628 is at -4.160636 4.192275 0.028468 ESP Fit Center 7629 is at -4.563629 4.061335 0.028468 ESP Fit Center 7630 is at -4.936766 3.860542 0.028468 ESP Fit Center 7631 is at -5.268053 3.596349 0.028468 ESP Fit Center 7632 is at -5.546842 3.277249 0.028468 ESP Fit Center 7633 is at -5.764174 2.913496 0.028468 ESP Fit Center 7634 is at -5.913063 2.516784 0.028468 ESP Fit Center 7635 is at -5.988723 2.099861 0.028468 ESP Fit Center 7636 is at -4.051455 4.251534 -0.388287 ESP Fit Center 7637 is at -4.455548 4.143258 -0.388287 ESP Fit Center 7638 is at -4.834700 3.966456 -0.388287 ESP Fit Center 7639 is at -5.177390 3.726502 -0.388287 ESP Fit Center 7640 is at -5.473206 3.430686 -0.388287 ESP Fit Center 7641 is at -5.713161 3.087995 -0.388287 ESP Fit Center 7642 is at -5.889962 2.708844 -0.388287 ESP Fit Center 7643 is at -5.998238 2.304751 -0.388287 ESP Fit Center 7644 is at -6.034700 1.887995 -0.388287 ESP Fit Center 7645 is at -3.740739 4.249154 -0.805043 ESP Fit Center 7646 is at -4.160636 4.192275 -0.805043 ESP Fit Center 7647 is at -4.563629 4.061335 -0.805043 ESP Fit Center 7648 is at -4.936766 3.860542 -0.805043 ESP Fit Center 7649 is at -5.268053 3.596349 -0.805043 ESP Fit Center 7650 is at -5.546842 3.277249 -0.805043 ESP Fit Center 7651 is at -5.764174 2.913496 -0.805043 ESP Fit Center 7652 is at -5.913063 2.516784 -0.805043 ESP Fit Center 7653 is at -5.988723 2.099861 -0.805043 ESP Fit Center 7654 is at -5.988723 1.676129 -0.805043 ESP Fit Center 7655 is at -3.955657 4.120302 -1.209136 ESP Fit Center 7656 is at -4.372324 4.019220 -1.209136 ESP Fit Center 7657 is at -4.762331 3.841110 -1.209136 ESP Fit Center 7658 is at -5.111582 3.592409 -1.209136 ESP Fit Center 7659 is at -5.407455 3.282106 -1.209136 ESP Fit Center 7660 is at -5.639257 2.921416 -1.209136 ESP Fit Center 7661 is at -5.798608 2.523376 -1.209136 ESP Fit Center 7662 is at -5.879750 2.102372 -1.209136 ESP Fit Center 7663 is at -5.879750 1.673619 -1.209136 ESP Fit Center 7664 is at -5.798608 1.252615 -1.209136 ESP Fit Center 7665 is at -3.739972 3.963789 -1.588287 ESP Fit Center 7666 is at -4.155671 3.900106 -1.588287 ESP Fit Center 7667 is at -4.550042 3.754047 -1.588287 ESP Fit Center 7668 is at -4.906938 3.531592 -1.588287 ESP Fit Center 7669 is at -5.211749 3.241848 -1.588287 ESP Fit Center 7670 is at -5.451995 2.896677 -1.588287 ESP Fit Center 7671 is at -5.617841 2.510210 -1.588287 ESP Fit Center 7672 is at -5.702497 2.098270 -1.588287 ESP Fit Center 7673 is at -5.702497 1.677721 -1.588287 ESP Fit Center 7674 is at -5.617841 1.265781 -1.588287 ESP Fit Center 7675 is at -3.315446 3.698571 -1.930978 ESP Fit Center 7676 is at -3.741599 3.723392 -1.930978 ESP Fit Center 7677 is at -4.161989 3.649266 -1.930978 ESP Fit Center 7678 is at -4.553953 3.480189 -1.930978 ESP Fit Center 7679 is at -4.896359 3.225277 -1.930978 ESP Fit Center 7680 is at -5.170749 2.898271 -1.930978 ESP Fit Center 7681 is at -5.362331 2.516802 -1.930978 ESP Fit Center 7682 is at -5.460775 2.101433 -1.930978 ESP Fit Center 7683 is at -5.460775 1.674558 -1.930978 ESP Fit Center 7684 is at -5.362331 1.259189 -1.930978 ESP Fit Center 7685 is at -3.320830 3.398419 -2.226794 ESP Fit Center 7686 is at -3.739976 3.427089 -2.226794 ESP Fit Center 7687 is at -4.151315 3.341612 -2.226794 ESP Fit Center 7688 is at -4.524339 3.148327 -2.226794 ESP Fit Center 7689 is at -4.831382 2.861569 -2.226794 ESP Fit Center 7690 is at -5.049672 2.502605 -2.226794 ESP Fit Center 7691 is at -5.163021 2.098058 -2.226794 ESP Fit Center 7692 is at -5.163021 1.677932 -2.226794 ESP Fit Center 7693 is at -5.049672 1.273386 -2.226794 ESP Fit Center 7694 is at -3.034700 2.927226 -2.466748 ESP Fit Center 7695 is at -3.426322 3.069765 -2.466748 ESP Fit Center 7696 is at -3.843077 3.069765 -2.466748 ESP Fit Center 7697 is at -4.234700 2.927226 -2.466748 ESP Fit Center 7698 is at -4.553953 2.659341 -2.466748 ESP Fit Center 7699 is at -4.762331 2.298420 -2.466748 ESP Fit Center 7700 is at -4.834700 1.887995 -2.466748 ESP Fit Center 7701 is at -4.762331 1.477571 -2.466748 ESP Fit Center 7702 is at -2.923824 2.298420 -2.643550 ESP Fit Center 7703 is at -3.224275 2.598871 -2.643550 ESP Fit Center 7704 is at -3.634700 2.708844 -2.643550 ESP Fit Center 7705 is at -4.045124 2.598871 -2.643550 ESP Fit Center 7706 is at -4.345575 2.298420 -2.643550 ESP Fit Center 7707 is at -4.455548 1.887995 -2.643550 ESP Fit Center 7708 is at -4.345575 1.477571 -2.643550 ESP Fit Center 7709 is at -3.217944 1.887995 -2.751826 ESP Fit Center 7710 is at -3.426322 2.248916 -2.751826 ESP Fit Center 7711 is at -3.843077 2.248916 -2.751826 ESP Fit Center 7712 is at -4.051455 1.887995 -2.751826 ESP Fit Center 7713 is at -3.843077 1.527074 -2.751826 ESP Fit Center 7714 is at -3.426322 1.527074 -2.751826 ESP Fit Center 7715 is at -3.634700 1.887995 -2.788287 Entering OneElI... OneElI was handed 2147333805 working-precision words. Calculate electrostatic properties NBasis = 246 MinDer = 0 MaxDer = 0 NGrid = 7715 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 15.48 Shift= 8.082078 5.463244 3.013666 Box 1 Number 0 centers from 1 to 89: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.23D+01 NSMCal= 4005 NSMKep= 2119 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 16348085 NTPThr= 100 NPartT= 12 Incr= 512 LDynOK=F GPUOK=F. PrsmSu: NPrtUS= 12 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs PRISM was handed 178762279 working-precision words and 2119 shell-pairs IPart= 7 NShTot= 1319265 NBatch= 1241 AvBLen= 1063.1 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 1326980 NBatch= 1251 AvBLen= 1060.7 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1342410 NBatch= 1279 AvBLen= 1049.6 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1550715 NBatch= 1652 AvBLen= 938.7 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 1249830 NBatch= 1176 AvBLen= 1062.8 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 1296120 NBatch= 1216 AvBLen= 1065.9 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 10 NShTot= 1265260 NBatch= 1191 AvBLen= 1062.4 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 9 NShTot= 1288405 NBatch= 1211 AvBLen= 1063.9 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1373270 NBatch= 1329 AvBLen= 1033.3 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1404130 NBatch= 1360 AvBLen= 1032.4 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 1442705 NBatch= 1409 AvBLen= 1023.9 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1488995 NBatch= 1495 AvBLen= 996.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 7685 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00167 RRMS= 0.07404: ESP charges: 1 1 C 0.010499 2 H 0.074013 3 H 0.072626 4 H 0.074642 5 O -0.449504 6 P 1.208873 7 N -0.749905 8 O -0.728793 9 O -0.437556 10 C 0.061550 11 H 0.048813 12 H 0.052861 13 H 0.070916 14 C 0.705250 15 N -0.277856 16 N -0.184762 17 C -0.231758 18 C -0.035851 19 C -0.367906 20 C -0.131859 21 H 0.106591 22 H 0.120998 23 H 0.119607 24 H 0.079997 25 H 0.096496 26 H 0.139485 27 H 0.198248 28 H 0.140585 29 H 0.097740 30 H 0.115963 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.231780 5 O -0.449504 6 P 1.208873 7 N -0.749905 8 O -0.728793 9 O -0.437556 10 C 0.234140 14 C 0.705250 15 N -0.277856 16 N -0.184762 17 C 0.115437 18 C 0.140641 19 C 0.110412 20 C 0.081843 Charge= -0.00000 Dipole= -4.7382 -0.4107 3.9196 Tot= 6.1629 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.683327 2 Atom -1.119555 3 Atom -1.125547 4 Atom -1.122773 5 Atom -22.305307 6 Atom -54.014652 7 Atom -18.391295 8 Atom -22.403371 9 Atom -22.307035 10 Atom -14.683433 11 Atom -1.122390 12 Atom -1.126311 13 Atom -1.121638 14 Atom -14.583785 15 Atom -18.307240 16 Atom -18.301663 17 Atom -14.694275 18 Atom -14.674030 19 Atom -14.700599 20 Atom -14.673214 21 Atom -1.105610 22 Atom -1.109821 23 Atom -1.113835 24 Atom -1.102457 25 Atom -1.094889 26 Atom -1.106637 27 Atom -1.115229 28 Atom -1.117572 29 Atom -1.101678 30 Atom -1.094639 31 Fit -0.012237 32 Fit -0.004655 33 Fit 0.000232 34 Fit -0.014372 35 Fit -0.005451 36 Fit -0.000712 37 Fit 0.002109 38 Fit 0.004402 39 Fit 0.009048 40 Fit -0.011667 41 Fit -0.005930 42 Fit -0.000750 43 Fit 0.010321 44 Fit 0.011333 45 Fit 0.000359 46 Fit -0.003932 47 Fit -0.012155 48 Fit 0.010129 49 Fit 0.010415 50 Fit 0.010667 51 Fit 0.010389 52 Fit 0.009514 53 Fit 0.008172 54 Fit 0.006506 55 Fit 0.004630 56 Fit 0.002676 57 Fit 0.000666 58 Fit -0.001879 59 Fit -0.006430 60 Fit 0.009126 61 Fit 0.009264 62 Fit 0.009182 63 Fit 0.008800 64 Fit -0.004975 65 Fit -0.011517 66 Fit 0.006835 67 Fit 0.007218 68 Fit 0.003457 69 Fit -0.017820 70 Fit -0.032081 71 Fit 0.007350 72 Fit 0.008653 73 Fit 0.009346 74 Fit 0.007883 75 Fit 0.005138 76 Fit 0.004266 77 Fit 0.006357 78 Fit 0.009234 79 Fit 0.010275 80 Fit 0.010424 81 Fit 0.009640 82 Fit 0.007883 83 Fit 0.005131 84 Fit 0.001819 85 Fit -0.000495 86 Fit -0.000165 87 Fit 0.002260 88 Fit 0.005045 89 Fit 0.007430 90 Fit 0.009317 91 Fit 0.010370 92 Fit 0.010819 93 Fit 0.010668 94 Fit 0.009938 95 Fit 0.008609 96 Fit 0.006557 97 Fit 0.003535 98 Fit -0.000576 99 Fit -0.005066 100 Fit -0.007965 101 Fit -0.007406 102 Fit -0.003947 103 Fit 0.000037 104 Fit 0.003209 105 Fit 0.005681 106 Fit 0.007720 107 Fit 0.009224 108 Fit 0.010200 109 Fit 0.010662 110 Fit 0.010634 111 Fit 0.010167 112 Fit 0.009303 113 Fit 0.008041 114 Fit 0.006275 115 Fit 0.003713 116 Fit -0.000179 117 Fit -0.005892 118 Fit -0.012956 119 Fit -0.015801 120 Fit -0.008544 121 Fit -0.002495 122 Fit 0.001291 123 Fit 0.003839 124 Fit 0.005949 125 Fit 0.007773 126 Fit 0.009472 127 Fit 0.010239 128 Fit 0.010527 129 Fit 0.010365 130 Fit 0.009828 131 Fit 0.008986 132 Fit 0.007886 133 Fit 0.006529 134 Fit 0.004813 135 Fit 0.002403 136 Fit -0.001466 137 Fit -0.008022 138 Fit 0.006826 139 Fit 0.008289 140 Fit 0.011217 141 Fit 0.011030 142 Fit 0.010407 143 Fit 0.009453 144 Fit 0.008270 145 Fit 0.006925 146 Fit 0.005454 147 Fit 0.003828 148 Fit 0.001804 149 Fit -0.001418 150 Fit 0.007764 151 Fit 0.005934 152 Fit 0.007778 153 Fit 0.005800 154 Fit 0.004186 155 Fit 0.002666 156 Fit 0.001104 157 Fit -0.000693 158 Fit 0.007598 159 Fit 0.006035 160 Fit 0.004875 161 Fit 0.003834 162 Fit 0.002736 163 Fit 0.001495 164 Fit 0.000067 165 Fit -0.001673 166 Fit -0.004223 167 Fit 0.004697 168 Fit 0.003940 169 Fit 0.003411 170 Fit 0.002898 171 Fit 0.002248 172 Fit 0.001360 173 Fit 0.000183 174 Fit -0.001293 175 Fit -0.003077 176 Fit -0.005288 177 Fit -0.008306 178 Fit -0.000959 179 Fit -0.000547 180 Fit -0.000149 181 Fit 0.000024 182 Fit -0.000136 183 Fit -0.000719 184 Fit -0.001800 185 Fit -0.003424 186 Fit -0.005621 187 Fit -0.008418 188 Fit -0.011850 189 Fit -0.007897 190 Fit -0.006068 191 Fit -0.004887 192 Fit -0.004432 193 Fit -0.004783 194 Fit -0.006050 195 Fit -0.008381 196 Fit -0.012002 197 Fit -0.017322 198 Fit -0.025163 199 Fit -0.010119 200 Fit -0.015671 201 Fit -0.012584 202 Fit -0.011047 203 Fit -0.011099 204 Fit -0.012935 205 Fit -0.017008 206 Fit -0.024286 207 Fit -0.036948 208 Fit -0.020340 209 Fit -0.025488 210 Fit -0.021131 211 Fit -0.020538 212 Fit -0.024098 213 Fit -0.033436 214 Fit -0.052398 215 Fit -0.048798 216 Fit -0.034112 217 Fit -0.038665 218 Fit -0.034748 219 Fit -0.046212 220 Fit -0.057552 221 Fit -0.055881 222 Fit 0.005948 223 Fit 0.000959 224 Fit 0.002851 225 Fit 0.004384 226 Fit 0.006297 227 Fit 0.007843 228 Fit -0.001296 229 Fit 0.001363 230 Fit 0.002982 231 Fit 0.004241 232 Fit 0.005278 233 Fit 0.006283 234 Fit 0.007313 235 Fit 0.009287 236 Fit -0.000311 237 Fit 0.001268 238 Fit 0.002492 239 Fit 0.003678 240 Fit 0.004698 241 Fit 0.005525 242 Fit 0.005592 243 Fit 0.006345 244 Fit 0.007667 245 Fit -0.000427 246 Fit 0.000402 247 Fit 0.001777 248 Fit 0.003088 249 Fit 0.004148 250 Fit 0.004945 251 Fit 0.004032 252 Fit 0.004661 253 Fit 0.005636 254 Fit 0.007592 255 Fit -0.005415 256 Fit -0.003287 257 Fit -0.000937 258 Fit 0.000980 259 Fit 0.002387 260 Fit 0.003356 261 Fit 0.001439 262 Fit 0.002042 263 Fit 0.002794 264 Fit 0.004310 265 Fit -0.011400 266 Fit -0.006454 267 Fit -0.003068 268 Fit -0.000832 269 Fit 0.000580 270 Fit -0.002348 271 Fit -0.001692 272 Fit -0.001138 273 Fit 0.000113 274 Fit -0.017148 275 Fit -0.010121 276 Fit -0.005998 277 Fit -0.003622 278 Fit -0.007467 279 Fit -0.006754 280 Fit -0.006580 281 Fit -0.021285 282 Fit -0.013627 283 Fit -0.009473 284 Fit -0.013951 285 Fit -0.013378 286 Fit -0.024134 287 Fit -0.017184 288 Fit -0.021421 289 Fit -0.022348 290 Fit -0.026526 291 Fit -0.028130 292 Fit -0.025823 293 Fit -0.017465 294 Fit -0.024932 295 Fit -0.032219 296 Fit -0.032609 297 Fit -0.026294 298 Fit -0.024064 299 Fit -0.031673 300 Fit -0.036349 301 Fit -0.038161 302 Fit -0.036654 303 Fit -0.032116 304 Fit -0.025640 305 Fit -0.017456 306 Fit -0.016803 307 Fit -0.025855 308 Fit -0.031975 309 Fit -0.036216 310 Fit -0.039174 311 Fit -0.040507 312 Fit -0.039140 313 Fit -0.034999 314 Fit -0.029425 315 Fit -0.023907 316 Fit -0.017660 317 Fit -0.019690 318 Fit -0.025919 319 Fit -0.030153 320 Fit -0.033390 321 Fit -0.036334 322 Fit -0.039358 323 Fit -0.041258 324 Fit -0.039982 325 Fit -0.035208 326 Fit -0.015144 327 Fit -0.018376 328 Fit -0.022420 329 Fit -0.027131 330 Fit -0.029615 331 Fit -0.033459 332 Fit -0.039041 333 Fit -0.016437 334 Fit -0.021238 335 Fit -0.014048 336 Fit -0.013267 337 Fit -0.043729 338 Fit -0.037198 339 Fit -0.037277 340 Fit -0.055719 341 Fit -0.053794 342 Fit -0.058580 343 Fit -0.037392 344 Fit -0.067525 345 Fit -0.071466 346 Fit -0.039249 347 Fit -0.038929 348 Fit -0.038727 349 Fit -0.079631 350 Fit -0.051169 351 Fit -0.041778 352 Fit -0.037768 353 Fit -0.039234 354 Fit -0.037951 355 Fit -0.039296 356 Fit -0.046012 357 Fit -0.076444 358 Fit -0.057584 359 Fit -0.048661 360 Fit -0.044204 361 Fit -0.041805 362 Fit -0.040585 363 Fit -0.041901 364 Fit -0.047418 365 Fit -0.056713 366 Fit -0.077178 367 Fit -0.081827 368 Fit -0.056193 369 Fit -0.050421 370 Fit -0.048709 371 Fit -0.051412 372 Fit -0.058307 373 Fit -0.067195 374 Fit -0.076119 375 Fit -0.067850 376 Fit -0.062581 377 Fit -0.065445 378 Fit -0.074673 379 Fit -0.032489 380 Fit -0.037782 381 Fit -0.035880 382 Fit -0.026105 383 Fit -0.024913 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