Entering Gaussian System, Link 0=g16 Input=charges.com Output=charges.log Initial command: /home/rgalindo/g16/l1.exe "/home/rgalindo/tmp/Gau-940044.inp" -scrdir="/home/rgalindo/tmp/" Entering Link 1 = /home/rgalindo/g16/l1.exe PID= 940046. 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 19-Apr-2024 ****************************************** %chk=gau.chk %mem=24GB %nprocshared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------- # opt hf/6-31g(d) pop=mk iop(6/33=2,6/42=6) scf=tight ----------------------------------------------------- 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 = -2 Multiplicity = 1 P 3.011 -8.575 3.888 O 1.687 -8.14 3.829 O 3.436 -8.854 5.383 O 4.041 -7.474 3.221 O 7.057 -6.43 5.38 C 7.104 -4.765 1.915 C 7.751 -5.123 3.314 C 6.632 -5.943 3.989 C 6.529 -6.972 2.804 C 5.351 -8.056 3.049 O 6.579 -6.037 1.448 C 5.894 -3.771 2.046 H 7.821 -4.318 1.228 H 8.612 -5.792 3.174 H 8.057 -4.233 3.872 H 5.716 -5.354 4.084 H 7.49 -7.504 2.783 H 5.312 -8.799 2.254 H 5.576 -8.57 3.984 O 3.033 -9.958 3.139 H 2.715 -9.847 2.18 H 6.246 -2.81 2.448 H 5.115 -4.195 2.72 H 5.456 -3.611 1.058 P 5.843 -7.198 6.244 O 6.104 -6.861 7.535 O 5.868 -8.776 6.211 O 4.515 -6.534 5.834 H 5.35 -9.102 5.422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 estimate D2E/DX2 ! ! R2 R(1,3) 1.5791 estimate D2E/DX2 ! ! R3 R(1,4) 1.6486 estimate D2E/DX2 ! ! R4 R(1,20) 1.573 estimate D2E/DX2 ! ! R5 R(4,10) 1.4437 estimate D2E/DX2 ! ! R6 R(5,8) 1.5338 estimate D2E/DX2 ! ! R7 R(5,25) 1.6763 estimate D2E/DX2 ! ! R8 R(6,7) 1.5824 estimate D2E/DX2 ! ! R9 R(6,11) 1.4532 estimate D2E/DX2 ! ! R10 R(6,12) 1.5714 estimate D2E/DX2 ! ! R11 R(6,13) 1.089 estimate D2E/DX2 ! ! R12 R(7,8) 1.5428 estimate D2E/DX2 ! ! R13 R(7,14) 1.0993 estimate D2E/DX2 ! ! R14 R(7,15) 1.0941 estimate D2E/DX2 ! ! R15 R(8,9) 1.5728 estimate D2E/DX2 ! ! R16 R(8,16) 1.0932 estimate D2E/DX2 ! ! R17 R(9,10) 1.6195 estimate D2E/DX2 ! ! R18 R(9,11) 1.6479 estimate D2E/DX2 ! ! R19 R(9,17) 1.0986 estimate D2E/DX2 ! ! R20 R(10,18) 1.0889 estimate D2E/DX2 ! ! R21 R(10,19) 1.0904 estimate D2E/DX2 ! ! R22 R(12,22) 1.0996 estimate D2E/DX2 ! ! R23 R(12,23) 1.114 estimate D2E/DX2 ! ! R24 R(12,24) 1.0925 estimate D2E/DX2 ! ! R25 R(20,21) 1.0164 estimate D2E/DX2 ! ! R26 R(25,26) 1.3595 estimate D2E/DX2 ! ! R27 R(25,27) 1.5785 estimate D2E/DX2 ! ! R28 R(25,28) 1.5403 estimate D2E/DX2 ! ! R29 R(27,29) 0.9986 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5249 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.5699 estimate D2E/DX2 ! ! A3 A(2,1,20) 105.5055 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4437 estimate D2E/DX2 ! ! A5 A(3,1,20) 106.9602 estimate D2E/DX2 ! ! A6 A(4,1,20) 112.6929 estimate D2E/DX2 ! ! A7 A(1,4,10) 110.2349 estimate D2E/DX2 ! ! A8 A(8,5,25) 114.3437 estimate D2E/DX2 ! ! A9 A(7,6,11) 103.5212 estimate D2E/DX2 ! ! A10 A(7,6,12) 112.5969 estimate D2E/DX2 ! ! A11 A(7,6,13) 112.421 estimate D2E/DX2 ! ! A12 A(11,6,12) 107.5955 estimate D2E/DX2 ! ! A13 A(11,6,13) 113.2308 estimate D2E/DX2 ! ! A14 A(12,6,13) 107.4535 estimate D2E/DX2 ! ! A15 A(6,7,8) 102.1516 estimate D2E/DX2 ! ! A16 A(6,7,14) 110.2017 estimate D2E/DX2 ! ! A17 A(6,7,15) 112.4088 estimate D2E/DX2 ! ! A18 A(8,7,14) 107.4781 estimate D2E/DX2 ! ! A19 A(8,7,15) 114.3347 estimate D2E/DX2 ! ! A20 A(14,7,15) 109.9336 estimate D2E/DX2 ! ! A21 A(5,8,7) 111.3805 estimate D2E/DX2 ! ! A22 A(5,8,9) 119.5834 estimate D2E/DX2 ! ! A23 A(5,8,16) 108.9315 estimate D2E/DX2 ! ! A24 A(7,8,9) 93.7609 estimate D2E/DX2 ! ! A25 A(7,8,16) 111.0639 estimate D2E/DX2 ! ! A26 A(9,8,16) 111.2916 estimate D2E/DX2 ! ! A27 A(8,9,10) 111.8127 estimate D2E/DX2 ! ! A28 A(8,9,11) 104.2871 estimate D2E/DX2 ! ! A29 A(8,9,17) 105.8983 estimate D2E/DX2 ! ! A30 A(10,9,11) 121.7588 estimate D2E/DX2 ! ! A31 A(10,9,17) 108.3628 estimate D2E/DX2 ! ! A32 A(11,9,17) 103.4436 estimate D2E/DX2 ! ! A33 A(4,10,9) 114.0919 estimate D2E/DX2 ! ! A34 A(4,10,18) 109.242 estimate D2E/DX2 ! ! A35 A(4,10,19) 105.9674 estimate D2E/DX2 ! ! A36 A(9,10,18) 111.86 estimate D2E/DX2 ! ! A37 A(9,10,19) 107.1659 estimate D2E/DX2 ! ! A38 A(18,10,19) 108.1673 estimate D2E/DX2 ! ! A39 A(6,11,9) 104.0741 estimate D2E/DX2 ! ! A40 A(6,12,22) 109.6834 estimate D2E/DX2 ! ! A41 A(6,12,23) 110.3743 estimate D2E/DX2 ! ! A42 A(6,12,24) 109.0234 estimate D2E/DX2 ! ! A43 A(22,12,23) 109.5922 estimate D2E/DX2 ! ! A44 A(22,12,24) 109.3278 estimate D2E/DX2 ! ! A45 A(23,12,24) 108.8174 estimate D2E/DX2 ! ! A46 A(1,20,21) 110.4187 estimate D2E/DX2 ! ! A47 A(5,25,26) 103.6996 estimate D2E/DX2 ! ! A48 A(5,25,27) 115.8323 estimate D2E/DX2 ! ! A49 A(5,25,28) 106.8392 estimate D2E/DX2 ! ! A50 A(26,25,27) 105.3433 estimate D2E/DX2 ! ! A51 A(26,25,28) 108.1447 estimate D2E/DX2 ! ! A52 A(27,25,28) 116.0415 estimate D2E/DX2 ! ! A53 A(25,27,29) 109.5519 estimate D2E/DX2 ! ! D1 D(2,1,4,10) -168.4079 estimate D2E/DX2 ! ! D2 D(3,1,4,10) 68.9512 estimate D2E/DX2 ! ! D3 D(20,1,4,10) -49.9254 estimate D2E/DX2 ! ! D4 D(2,1,20,21) 59.0679 estimate D2E/DX2 ! ! D5 D(3,1,20,21) 176.7787 estimate D2E/DX2 ! ! D6 D(4,1,20,21) -62.9068 estimate D2E/DX2 ! ! D7 D(1,4,10,9) -163.5451 estimate D2E/DX2 ! ! D8 D(1,4,10,18) 70.4337 estimate D2E/DX2 ! ! D9 D(1,4,10,19) -45.8855 estimate D2E/DX2 ! ! D10 D(25,5,8,7) 174.1701 estimate D2E/DX2 ! ! D11 D(25,5,8,9) -78.1767 estimate D2E/DX2 ! ! D12 D(25,5,8,16) 51.3279 estimate D2E/DX2 ! ! D13 D(8,5,25,26) -146.4865 estimate D2E/DX2 ! ! D14 D(8,5,25,27) 98.6411 estimate D2E/DX2 ! ! D15 D(8,5,25,28) -32.3649 estimate D2E/DX2 ! ! D16 D(11,6,7,8) -48.0092 estimate D2E/DX2 ! ! D17 D(11,6,7,14) 65.9819 estimate D2E/DX2 ! ! D18 D(11,6,7,15) -171.0152 estimate D2E/DX2 ! ! D19 D(12,6,7,8) 67.8938 estimate D2E/DX2 ! ! D20 D(12,6,7,14) -178.1151 estimate D2E/DX2 ! ! D21 D(12,6,7,15) -55.1122 estimate D2E/DX2 ! ! D22 D(13,6,7,8) -170.5617 estimate D2E/DX2 ! ! D23 D(13,6,7,14) -56.5705 estimate D2E/DX2 ! ! D24 D(13,6,7,15) 66.4323 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 17.3207 estimate D2E/DX2 ! ! D26 D(12,6,11,9) -102.0762 estimate D2E/DX2 ! ! D27 D(13,6,11,9) 139.3336 estimate D2E/DX2 ! ! D28 D(7,6,12,22) 63.6516 estimate D2E/DX2 ! ! D29 D(7,6,12,23) -57.1958 estimate D2E/DX2 ! ! D30 D(7,6,12,24) -176.6683 estimate D2E/DX2 ! ! D31 D(11,6,12,22) 177.084 estimate D2E/DX2 ! ! D32 D(11,6,12,23) 56.2365 estimate D2E/DX2 ! ! D33 D(11,6,12,24) -63.2359 estimate D2E/DX2 ! ! D34 D(13,6,12,22) -60.6755 estimate D2E/DX2 ! ! D35 D(13,6,12,23) 178.477 estimate D2E/DX2 ! ! D36 D(13,6,12,24) 59.0046 estimate D2E/DX2 ! ! D37 D(6,7,8,5) 178.9123 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 55.0598 estimate D2E/DX2 ! ! D39 D(6,7,8,16) -59.4767 estimate D2E/DX2 ! ! D40 D(14,7,8,5) 62.9271 estimate D2E/DX2 ! ! D41 D(14,7,8,9) -60.9254 estimate D2E/DX2 ! ! D42 D(14,7,8,16) -175.4619 estimate D2E/DX2 ! ! D43 D(15,7,8,5) -59.3957 estimate D2E/DX2 ! ! D44 D(15,7,8,9) 176.7518 estimate D2E/DX2 ! ! D45 D(15,7,8,16) 62.2153 estimate D2E/DX2 ! ! D46 D(5,8,9,10) 65.7497 estimate D2E/DX2 ! ! D47 D(5,8,9,11) -160.8612 estimate D2E/DX2 ! ! D48 D(5,8,9,17) -52.0784 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -177.0289 estimate D2E/DX2 ! ! D50 D(7,8,9,11) -43.6398 estimate D2E/DX2 ! ! D51 D(7,8,9,17) 65.1431 estimate D2E/DX2 ! ! D52 D(16,8,9,10) -62.6865 estimate D2E/DX2 ! ! D53 D(16,8,9,11) 70.7026 estimate D2E/DX2 ! ! D54 D(16,8,9,17) 179.4855 estimate D2E/DX2 ! ! D55 D(8,9,10,4) 58.2682 estimate D2E/DX2 ! ! D56 D(8,9,10,18) -177.0955 estimate D2E/DX2 ! ! D57 D(8,9,10,19) -58.7011 estimate D2E/DX2 ! ! D58 D(11,9,10,4) -65.8135 estimate D2E/DX2 ! ! D59 D(11,9,10,18) 58.8228 estimate D2E/DX2 ! ! D60 D(11,9,10,19) 177.2172 estimate D2E/DX2 ! ! D61 D(17,9,10,4) 174.6107 estimate D2E/DX2 ! ! D62 D(17,9,10,18) -60.753 estimate D2E/DX2 ! ! D63 D(17,9,10,19) 57.6414 estimate D2E/DX2 ! ! D64 D(8,9,11,6) 17.0881 estimate D2E/DX2 ! ! D65 D(10,9,11,6) 144.576 estimate D2E/DX2 ! ! D66 D(17,9,11,6) -93.4916 estimate D2E/DX2 ! ! D67 D(5,25,27,29) -88.1201 estimate D2E/DX2 ! ! D68 D(26,25,27,29) 157.946 estimate D2E/DX2 ! ! D69 D(28,25,27,29) 38.376 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= 161 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.011000 -8.575000 3.888000 2 8 0 1.687000 -8.140000 3.829000 3 8 0 3.436000 -8.854000 5.383000 4 8 0 4.041000 -7.474000 3.221000 5 8 0 7.057000 -6.430000 5.380000 6 6 0 7.104000 -4.765000 1.915000 7 6 0 7.751000 -5.123000 3.314000 8 6 0 6.632000 -5.943000 3.989000 9 6 0 6.529000 -6.972000 2.804000 10 6 0 5.351000 -8.056000 3.049000 11 8 0 6.579000 -6.037000 1.448000 12 6 0 5.894000 -3.771000 2.046000 13 1 0 7.821000 -4.318000 1.228000 14 1 0 8.612000 -5.792000 3.174000 15 1 0 8.057000 -4.233000 3.872000 16 1 0 5.716000 -5.354000 4.084000 17 1 0 7.490000 -7.504000 2.783000 18 1 0 5.312000 -8.799000 2.254000 19 1 0 5.576000 -8.570000 3.984000 20 8 0 3.033000 -9.958000 3.139000 21 1 0 2.715000 -9.847000 2.180000 22 1 0 6.246000 -2.810000 2.448000 23 1 0 5.115000 -4.195000 2.720000 24 1 0 5.456000 -3.611000 1.058000 25 15 0 5.843000 -7.198000 6.244000 26 8 0 6.104000 -6.861000 7.535000 27 8 0 5.868000 -8.776000 6.211000 28 8 0 4.515000 -6.534000 5.834000 29 1 0 5.350000 -9.102000 5.422000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.394877 0.000000 3 O 1.579079 2.446163 0.000000 4 O 1.648633 2.520821 2.635274 0.000000 5 O 4.816348 5.845220 4.357456 3.853242 0.000000 6 C 5.929711 6.663176 6.496243 4.292585 3.844562 7 C 5.891806 6.792614 6.067977 4.393171 2.541307 8 C 4.477641 5.413449 4.542199 3.105973 1.533843 9 C 4.015095 5.085254 4.445201 2.572166 2.684832 10 C 2.539465 3.747046 3.122753 1.443748 3.314796 11 O 5.012551 5.832961 5.770456 3.413201 3.980397 12 C 5.897717 6.321875 6.558523 4.304235 4.420227 13 H 6.952248 7.681070 7.554306 5.312324 4.720524 14 H 6.294925 7.341509 6.406754 4.870870 2.773356 15 H 6.656976 7.472844 6.707489 5.201551 2.846203 16 H 4.210734 4.905065 4.374449 2.836335 2.153061 17 H 4.735980 5.930718 5.001741 3.476830 2.843479 18 H 2.831030 4.006935 3.648704 2.075128 4.292908 19 H 2.566801 3.915769 2.572442 2.034603 2.953265 20 O 1.572951 2.364940 2.533133 2.681985 5.801848 21 H 2.150085 2.586471 3.430029 2.910857 6.385049 22 H 6.765652 7.148464 7.282875 5.216555 4.728503 23 H 4.997543 5.342667 5.622890 3.486591 3.980225 24 H 6.215161 6.511194 7.090492 4.647963 5.402744 25 P 3.932822 4.898155 3.045867 3.530143 1.676340 26 O 5.079868 5.905943 3.965019 4.821030 2.395411 27 O 3.687706 4.853780 2.570271 3.738079 2.758260 28 O 3.196031 3.820582 2.598084 2.817099 2.584317 29 H 2.846367 4.108608 1.930394 3.034512 3.170993 6 7 8 9 10 6 C 0.000000 7 C 1.582395 0.000000 8 C 2.431449 1.542785 0.000000 9 C 2.447814 2.274244 1.572792 0.000000 10 C 3.897390 3.799041 2.643734 1.619495 0.000000 11 O 1.453168 2.385568 2.543290 1.647866 2.854391 12 C 1.571400 2.623772 3.006240 3.350252 4.434195 13 H 1.088975 2.237034 3.417231 3.346155 4.836278 14 H 2.216726 1.099310 2.146492 2.422435 3.971831 15 H 2.240777 1.094121 2.228994 3.313235 4.755533 16 H 2.641595 2.188032 1.093161 2.217497 2.916377 17 H 2.899059 2.453415 2.151121 1.098629 2.225035 18 H 4.427114 4.537102 3.592960 2.263077 1.088850 19 H 4.592774 4.130537 2.831305 2.203228 1.090434 20 O 6.711070 6.757764 5.458528 4.609820 2.999805 21 H 6.720139 6.997387 5.818641 4.816804 3.303231 22 H 2.200518 2.892222 3.512743 4.186773 5.355627 23 H 2.220145 2.857012 2.639537 3.117400 3.882172 24 H 2.186794 3.555658 3.925807 3.936517 4.871666 25 P 5.123461 4.065832 2.698624 3.515007 3.344586 26 O 6.080922 4.852844 3.700760 4.751348 4.703109 27 O 6.005950 5.028191 3.680607 3.911392 3.283890 28 O 5.019048 4.337397 2.869668 3.664552 3.282012 29 H 5.846805 5.103029 3.698147 3.575034 2.593308 11 12 13 14 15 11 O 0.000000 12 C 2.441636 0.000000 13 H 2.132117 2.163715 0.000000 14 H 2.678094 3.569923 2.566179 0.000000 15 H 3.363729 2.868151 2.655872 1.796026 0.000000 16 H 2.856528 2.586700 3.696087 3.067044 2.604202 17 H 2.182713 4.126218 3.560643 2.083917 3.493830 18 H 3.143814 5.065844 5.237091 4.558338 5.567882 19 H 3.722015 5.185303 5.542117 4.194124 4.997747 20 O 5.550481 6.903545 7.641104 6.962903 7.652025 21 H 5.475621 6.858701 7.585999 7.225349 7.932013 22 H 3.394763 1.099559 2.498617 3.875223 2.707845 23 H 2.674742 1.113954 3.092512 3.871115 3.159733 24 H 2.701612 1.092515 2.474262 4.381159 3.882098 25 P 4.989111 5.419422 6.112867 4.366818 4.395385 26 O 6.160858 6.302485 7.013785 5.143068 4.913060 27 O 5.540200 6.511369 6.965505 5.065290 5.558911 28 O 4.872792 4.887203 6.087325 4.940807 4.657232 29 H 5.166947 6.333472 6.825110 5.162388 5.782518 16 17 18 19 20 16 H 0.000000 17 H 3.076065 0.000000 18 H 3.921752 2.588542 0.000000 19 H 3.220599 2.498430 1.764947 0.000000 20 O 5.411869 5.100363 2.705614 3.017850 0.000000 21 H 5.728723 5.352932 2.801462 3.615310 1.016428 22 H 3.070722 4.867586 6.064496 5.998816 7.867322 23 H 1.888115 4.073583 4.631715 4.577209 6.141861 24 H 3.501760 4.718923 5.326021 5.759128 7.105343 25 P 2.842897 3.845096 4.331889 2.657306 5.015449 26 O 3.785630 4.991588 5.680851 3.976062 6.192517 27 O 4.032036 4.000006 3.995937 2.255489 4.344138 28 O 2.428436 4.370369 4.310665 2.948477 4.602513 29 H 3.996461 3.754667 3.182684 1.549821 3.363527 21 22 23 24 25 21 H 0.000000 22 H 7.877763 0.000000 23 H 6.164147 1.808693 0.000000 24 H 6.903598 1.788240 1.794319 0.000000 25 P 5.772147 5.816061 4.686851 6.317510 0.000000 26 O 7.005537 6.504486 5.591950 7.275571 1.359548 27 O 5.228519 7.063725 5.808584 7.307556 1.578543 28 O 5.250494 5.322549 3.940548 5.677991 1.540318 29 H 4.243679 7.016891 5.606664 7.014757 2.131654 26 27 28 29 26 O 0.000000 27 O 2.340063 0.000000 28 O 2.350585 2.645619 0.000000 29 H 3.171020 0.998559 2.731592 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 2.352051 -1.165236 0.229638 2 8 0 2.931828 -1.741171 1.360053 3 8 0 2.714705 0.369146 0.142215 4 8 0 0.712975 -1.342481 0.232101 5 8 0 -1.352495 1.863459 -0.318581 6 6 0 -3.572268 -1.259814 -0.004844 7 6 0 -3.335391 0.274014 -0.313447 8 6 0 -1.823012 0.428365 -0.050637 9 6 0 -1.426812 -0.718314 -1.051550 10 6 0 0.170294 -0.986607 -1.057572 11 8 0 -2.507415 -1.922452 -0.738805 12 6 0 -3.386640 -1.605243 1.516839 13 1 0 -4.567026 -1.593367 -0.296504 14 1 0 -3.507665 0.477691 -1.379899 15 1 0 -3.967912 0.924928 0.297558 16 1 0 -1.573798 0.159891 0.979322 17 1 0 -1.721827 -0.362926 -2.048371 18 1 0 0.451274 -1.744859 -1.786750 19 1 0 0.652936 -0.049872 -1.337984 20 8 0 3.036705 -1.869271 -0.999084 21 1 0 2.880317 -2.873020 -0.965049 22 1 0 -4.145953 -1.077443 2.111734 23 1 0 -2.369657 -1.307987 1.860753 24 1 0 -3.504212 -2.682674 1.654345 25 15 0 0.247067 2.153906 0.090268 26 8 0 0.242770 3.447614 0.508206 27 8 0 1.281592 2.103226 -1.100945 28 8 0 0.567288 1.259244 1.302545 29 1 0 1.606106 1.166674 -1.222109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007452 0.3310917 0.2345083 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1771.9782433708 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 2.96D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 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) = -1589.33524440 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0017 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.76139 -79.71715 -20.36801 -20.34353 -20.32510 Alpha occ. eigenvalues -- -20.31453 -20.28174 -20.18012 -20.15910 -20.13534 Alpha occ. eigenvalues -- -20.12650 -11.10334 -11.10121 -11.07853 -11.06772 Alpha occ. eigenvalues -- -11.03635 -11.03223 -7.28882 -7.24774 -5.18803 Alpha occ. eigenvalues -- -5.18688 -5.18466 -5.14740 -5.14505 -5.14344 Alpha occ. eigenvalues -- -1.15815 -1.12578 -1.10862 -1.10485 -1.05935 Alpha occ. eigenvalues -- -1.01044 -0.98597 -0.90050 -0.87680 -0.85000 Alpha occ. eigenvalues -- -0.81673 -0.74866 -0.66871 -0.58069 -0.57298 Alpha occ. eigenvalues -- -0.52347 -0.48529 -0.46079 -0.44985 -0.44308 Alpha occ. eigenvalues -- -0.43365 -0.40484 -0.39030 -0.37538 -0.36758 Alpha occ. eigenvalues -- -0.34959 -0.34508 -0.33677 -0.32492 -0.32069 Alpha occ. eigenvalues -- -0.30982 -0.30020 -0.28952 -0.27762 -0.26974 Alpha occ. eigenvalues -- -0.25192 -0.24436 -0.23618 -0.22702 -0.21997 Alpha occ. eigenvalues -- -0.20712 -0.19305 -0.18429 -0.16208 -0.15553 Alpha occ. eigenvalues -- -0.13265 -0.12825 -0.10916 -0.08067 -0.05903 Alpha occ. eigenvalues -- -0.04300 Alpha virt. eigenvalues -- 0.41495 0.42090 0.42267 0.44889 0.46870 Alpha virt. eigenvalues -- 0.47972 0.49191 0.50049 0.51227 0.52372 Alpha virt. eigenvalues -- 0.53838 0.55006 0.56356 0.57433 0.57569 Alpha virt. eigenvalues -- 0.60136 0.61248 0.62161 0.63098 0.63540 Alpha virt. eigenvalues -- 0.65461 0.66007 0.66359 0.67433 0.69208 Alpha virt. eigenvalues -- 0.70987 0.71896 0.73183 0.74433 0.84374 Alpha virt. eigenvalues -- 0.85286 0.87573 0.91418 0.92986 0.93859 Alpha virt. eigenvalues -- 0.94304 0.95332 0.96578 0.96797 0.99009 Alpha virt. eigenvalues -- 1.01530 1.02404 1.04545 1.05027 1.06703 Alpha virt. eigenvalues -- 1.10367 1.11081 1.12764 1.13634 1.14093 Alpha virt. eigenvalues -- 1.16953 1.19810 1.21951 1.23243 1.26189 Alpha virt. eigenvalues -- 1.27875 1.29480 1.30563 1.30662 1.32342 Alpha virt. eigenvalues -- 1.33892 1.34742 1.34930 1.35292 1.35936 Alpha virt. eigenvalues -- 1.36461 1.38707 1.39229 1.39397 1.40707 Alpha virt. eigenvalues -- 1.41791 1.42793 1.43244 1.44537 1.45177 Alpha virt. eigenvalues -- 1.48002 1.49070 1.51839 1.52360 1.54512 Alpha virt. eigenvalues -- 1.57666 1.57988 1.58437 1.61688 1.62721 Alpha virt. eigenvalues -- 1.63082 1.64035 1.65552 1.66172 1.68075 Alpha virt. eigenvalues -- 1.70767 1.71943 1.73947 1.74627 1.76910 Alpha virt. eigenvalues -- 1.78859 1.80935 1.81294 1.82421 1.84152 Alpha virt. eigenvalues -- 1.85392 1.87563 1.88156 1.89546 1.90004 Alpha virt. eigenvalues -- 1.91686 1.93974 1.95412 1.96553 1.96910 Alpha virt. eigenvalues -- 1.98801 1.99951 2.02461 2.05466 2.06157 Alpha virt. eigenvalues -- 2.08188 2.14093 2.16178 2.17294 2.17990 Alpha virt. eigenvalues -- 2.19899 2.21499 2.22365 2.24570 2.27523 Alpha virt. eigenvalues -- 2.28778 2.30094 2.30749 2.33571 2.33955 Alpha virt. eigenvalues -- 2.35913 2.36868 2.38309 2.38732 2.40334 Alpha virt. eigenvalues -- 2.41343 2.42742 2.44609 2.45348 2.48608 Alpha virt. eigenvalues -- 2.49189 2.50280 2.50693 2.52234 2.53508 Alpha virt. eigenvalues -- 2.54357 2.55462 2.56075 2.58027 2.59730 Alpha virt. eigenvalues -- 2.61843 2.62328 2.63153 2.65603 2.67304 Alpha virt. eigenvalues -- 2.69548 2.71122 2.72886 2.74167 2.75323 Alpha virt. eigenvalues -- 2.76783 2.79716 2.82080 2.83352 2.86094 Alpha virt. eigenvalues -- 2.86769 2.88788 2.91559 2.94506 2.96882 Alpha virt. eigenvalues -- 2.97450 2.98089 3.00237 3.02204 3.03058 Alpha virt. eigenvalues -- 3.06115 3.09489 3.09702 3.12018 3.16488 Alpha virt. eigenvalues -- 3.18612 3.22366 3.26573 3.27945 3.29948 Alpha virt. eigenvalues -- 3.33830 3.38000 3.44886 3.47514 3.49826 Alpha virt. eigenvalues -- 3.51642 3.57406 3.58920 3.61772 4.19788 Alpha virt. eigenvalues -- 4.25270 4.38160 4.53467 4.56067 4.58774 Alpha virt. eigenvalues -- 4.59367 4.67459 4.69832 4.78279 4.81716 Alpha virt. eigenvalues -- 4.88579 4.95180 5.00570 5.19659 5.22581 Alpha virt. eigenvalues -- 5.26212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.952806 0.661367 0.493231 0.210269 0.000041 0.000000 2 O 0.661367 8.230241 -0.056253 -0.032785 -0.000000 -0.000000 3 O 0.493231 -0.056253 8.480087 -0.025715 -0.000024 0.000000 4 O 0.210269 -0.032785 -0.025715 8.471680 -0.000029 -0.000077 5 O 0.000041 -0.000000 -0.000024 -0.000029 8.543713 0.001635 6 C 0.000000 -0.000000 0.000000 -0.000077 0.001635 4.784934 7 C -0.000001 -0.000000 -0.000000 -0.000053 -0.033230 0.360613 8 C -0.000095 0.000001 -0.000079 0.000037 0.213935 -0.060792 9 C -0.001359 -0.000021 -0.000034 -0.032598 -0.022399 -0.043455 10 C -0.016336 0.000196 -0.004345 0.210764 -0.000727 0.001320 11 O -0.000009 -0.000000 -0.000000 0.000528 0.000458 0.197175 12 C -0.000008 0.000000 -0.000000 -0.000109 0.000053 0.345902 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000021 0.394738 14 H -0.000000 0.000000 0.000000 -0.000003 0.001908 -0.036197 15 H 0.000000 0.000000 0.000000 0.000001 0.001026 -0.030913 16 H 0.000063 -0.000000 0.000017 0.001473 -0.024712 -0.000847 17 H 0.000064 0.000000 0.000001 0.001799 0.002897 0.000408 18 H -0.009954 -0.000004 -0.000257 -0.038778 -0.000047 -0.000058 19 H -0.004181 -0.000184 0.000416 -0.048449 0.001863 -0.000053 20 O 0.222757 -0.062417 -0.033917 -0.017335 0.000000 -0.000000 21 H 0.006642 -0.000158 0.001371 -0.000085 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000001 -0.000005 -0.035907 23 H 0.000039 -0.000000 0.000000 0.000668 -0.000015 -0.027533 24 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 -0.034089 25 P -0.006513 -0.000334 0.004589 0.000257 0.188541 0.000133 26 O -0.000034 -0.000000 -0.000220 -0.000001 -0.050449 0.000000 27 O -0.001521 -0.000004 -0.031864 0.000241 -0.015691 0.000000 28 O 0.016156 -0.000306 -0.023111 -0.007159 -0.035980 0.000022 29 H 0.014656 0.000115 0.051552 0.000872 -0.000371 0.000000 7 8 9 10 11 12 1 P -0.000001 -0.000095 -0.001359 -0.016336 -0.000009 -0.000008 2 O -0.000000 0.000001 -0.000021 0.000196 -0.000000 0.000000 3 O -0.000000 -0.000079 -0.000034 -0.004345 -0.000000 -0.000000 4 O -0.000053 0.000037 -0.032598 0.210764 0.000528 -0.000109 5 O -0.033230 0.213935 -0.022399 -0.000727 0.000458 0.000053 6 C 0.360613 -0.060792 -0.043455 0.001320 0.197175 0.345902 7 C 5.285654 0.293556 -0.118169 0.006720 -0.050360 -0.056520 8 C 0.293556 4.888611 0.297130 -0.030775 -0.018694 -0.008202 9 C -0.118169 0.297130 5.026376 0.328042 0.194811 0.000741 10 C 0.006720 -0.030775 0.328042 4.857774 -0.011050 0.000131 11 O -0.050360 -0.018694 0.194811 -0.011050 8.511937 -0.059805 12 C -0.056520 -0.008202 0.000741 0.000131 -0.059805 5.192203 13 H -0.039777 0.004432 0.002654 -0.000035 -0.029498 -0.062947 14 H 0.386810 -0.036925 -0.013688 0.000053 0.001390 0.004351 15 H 0.377735 -0.028426 0.008385 -0.000080 0.002402 -0.000797 16 H -0.041351 0.388673 -0.040333 -0.004592 0.000837 -0.004525 17 H -0.010932 -0.046535 0.373999 -0.042825 -0.033133 -0.000209 18 H -0.000170 0.003990 -0.043433 0.392987 -0.000678 0.000007 19 H -0.000170 -0.007897 -0.031551 0.336966 0.001033 -0.000003 20 O 0.000000 -0.000002 0.000185 0.003219 -0.000000 -0.000000 21 H -0.000000 0.000001 -0.000030 -0.000718 0.000000 0.000000 22 H -0.001550 0.000681 -0.000079 -0.000006 0.003427 0.357178 23 H -0.004258 0.001730 0.000514 -0.000089 0.000151 0.391637 24 H 0.003785 0.000284 -0.000289 -0.000005 0.000635 0.381627 25 P 0.001390 -0.008146 -0.009348 -0.001157 0.000120 -0.000051 26 O -0.000043 0.000578 -0.000059 -0.000015 0.000000 0.000000 27 O -0.000018 -0.000983 0.000981 -0.013927 -0.000000 0.000000 28 O 0.000651 0.002228 -0.003538 0.007789 -0.000001 -0.000017 29 H 0.000003 0.000390 -0.000148 -0.007959 -0.000002 0.000000 13 14 15 16 17 18 1 P 0.000000 -0.000000 0.000000 0.000063 0.000064 -0.009954 2 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000004 3 O -0.000000 0.000000 0.000000 0.000017 0.000001 -0.000257 4 O 0.000000 -0.000003 0.000001 0.001473 0.001799 -0.038778 5 O -0.000021 0.001908 0.001026 -0.024712 0.002897 -0.000047 6 C 0.394738 -0.036197 -0.030913 -0.000847 0.000408 -0.000058 7 C -0.039777 0.386810 0.377735 -0.041351 -0.010932 -0.000170 8 C 0.004432 -0.036925 -0.028426 0.388673 -0.046535 0.003990 9 C 0.002654 -0.013688 0.008385 -0.040333 0.373999 -0.043433 10 C -0.000035 0.000053 -0.000080 -0.004592 -0.042825 0.392987 11 O -0.029498 0.001390 0.002402 0.000837 -0.033133 -0.000678 12 C -0.062947 0.004351 -0.000797 -0.004525 -0.000209 0.000007 13 H 0.612335 -0.004123 0.000742 -0.000092 -0.000065 -0.000002 14 H -0.004123 0.573019 -0.025167 0.003158 0.001201 -0.000007 15 H 0.000742 -0.025167 0.545826 -0.001495 -0.000125 0.000002 16 H -0.000092 0.003158 -0.001495 0.444762 0.003755 -0.000022 17 H -0.000065 0.001201 -0.000125 0.003755 0.594704 -0.000267 18 H -0.000002 -0.000007 0.000002 -0.000022 -0.000267 0.606461 19 H 0.000002 0.000015 -0.000003 0.000553 0.001945 -0.051223 20 O 0.000000 -0.000000 0.000000 0.000000 0.000001 0.005334 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000275 22 H 0.002590 -0.000090 0.000647 0.000411 0.000018 -0.000000 23 H 0.003305 -0.000062 0.000359 -0.001262 -0.000002 0.000005 24 H -0.002772 -0.000068 -0.000109 0.000297 0.000015 -0.000000 25 P 0.000003 -0.000109 0.000029 0.002592 0.000533 0.000686 26 O -0.000000 0.000001 -0.000004 -0.000078 0.000000 0.000000 27 O -0.000000 -0.000001 0.000000 0.000017 -0.000056 0.000181 28 O 0.000000 -0.000007 0.000005 0.017510 -0.000011 0.000098 29 H -0.000000 -0.000001 0.000000 -0.000019 -0.000055 0.000557 19 20 21 22 23 24 1 P -0.004181 0.222757 0.006642 0.000000 0.000039 0.000000 2 O -0.000184 -0.062417 -0.000158 0.000000 -0.000000 0.000000 3 O 0.000416 -0.033917 0.001371 0.000000 0.000000 0.000000 4 O -0.048449 -0.017335 -0.000085 0.000001 0.000668 -0.000001 5 O 0.001863 0.000000 0.000000 -0.000005 -0.000015 -0.000000 6 C -0.000053 -0.000000 -0.000000 -0.035907 -0.027533 -0.034089 7 C -0.000170 0.000000 -0.000000 -0.001550 -0.004258 0.003785 8 C -0.007897 -0.000002 0.000001 0.000681 0.001730 0.000284 9 C -0.031551 0.000185 -0.000030 -0.000079 0.000514 -0.000289 10 C 0.336966 0.003219 -0.000718 -0.000006 -0.000089 -0.000005 11 O 0.001033 -0.000000 0.000000 0.003427 0.000151 0.000635 12 C -0.000003 -0.000000 0.000000 0.357178 0.391637 0.381627 13 H 0.000002 0.000000 -0.000000 0.002590 0.003305 -0.002772 14 H 0.000015 -0.000000 0.000000 -0.000090 -0.000062 -0.000068 15 H -0.000003 0.000000 -0.000000 0.000647 0.000359 -0.000109 16 H 0.000553 0.000000 -0.000000 0.000411 -0.001262 0.000297 17 H 0.001945 0.000001 0.000000 0.000018 -0.000002 0.000015 18 H -0.051223 0.005334 0.000275 -0.000000 0.000005 -0.000000 19 H 0.669793 -0.000719 -0.000041 0.000000 0.000018 0.000000 20 O -0.000719 8.438285 0.237042 0.000000 0.000000 -0.000000 21 H -0.000041 0.237042 0.333445 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.613567 -0.022893 -0.030847 23 H 0.000018 0.000000 -0.000000 -0.022893 0.461670 -0.022970 24 H 0.000000 -0.000000 0.000000 -0.030847 -0.022970 0.567631 25 P -0.005246 0.000044 -0.000005 0.000003 0.000051 -0.000001 26 O -0.000090 -0.000000 0.000000 -0.000000 0.000000 0.000000 27 O 0.028953 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 28 O -0.004072 -0.000010 0.000002 0.000000 -0.000091 -0.000000 29 H -0.003915 -0.000231 0.000005 -0.000000 -0.000000 -0.000000 25 26 27 28 29 1 P -0.006513 -0.000034 -0.001521 0.016156 0.014656 2 O -0.000334 -0.000000 -0.000004 -0.000306 0.000115 3 O 0.004589 -0.000220 -0.031864 -0.023111 0.051552 4 O 0.000257 -0.000001 0.000241 -0.007159 0.000872 5 O 0.188541 -0.050449 -0.015691 -0.035980 -0.000371 6 C 0.000133 0.000000 0.000000 0.000022 0.000000 7 C 0.001390 -0.000043 -0.000018 0.000651 0.000003 8 C -0.008146 0.000578 -0.000983 0.002228 0.000390 9 C -0.009348 -0.000059 0.000981 -0.003538 -0.000148 10 C -0.001157 -0.000015 -0.013927 0.007789 -0.007959 11 O 0.000120 0.000000 -0.000000 -0.000001 -0.000002 12 C -0.000051 0.000000 0.000000 -0.000017 0.000000 13 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000109 0.000001 -0.000001 -0.000007 -0.000001 15 H 0.000029 -0.000004 0.000000 0.000005 0.000000 16 H 0.002592 -0.000078 0.000017 0.017510 -0.000019 17 H 0.000533 0.000000 -0.000056 -0.000011 -0.000055 18 H 0.000686 0.000000 0.000181 0.000098 0.000557 19 H -0.005246 -0.000090 0.028953 -0.004072 -0.003915 20 O 0.000044 -0.000000 0.000003 -0.000010 -0.000231 21 H -0.000005 0.000000 -0.000000 0.000002 0.000005 22 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 23 H 0.000051 0.000000 -0.000000 -0.000091 -0.000000 24 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 25 P 11.905973 0.695128 0.294375 0.513882 -0.019297 26 O 0.695128 8.209395 -0.062316 -0.077261 0.001731 27 O 0.294375 -0.062316 8.464100 -0.023939 0.201595 28 O 0.513882 -0.077261 -0.023939 8.476760 0.000074 29 H -0.019297 0.001731 0.201595 0.000074 0.253038 Mulliken charges: 1 1 P 1.461919 2 O -0.739455 3 O -0.855447 4 O -0.695414 5 O -0.772370 6 C 0.183041 7 C -0.360318 8 C 0.151292 9 C 0.126710 10 C -0.011320 11 O -0.711673 12 C -0.480635 13 H 0.118531 14 H 0.144543 15 H 0.149960 16 H 0.255211 17 H 0.152876 18 H 0.134317 19 H 0.116240 20 O -0.792239 21 H 0.422253 22 H 0.112853 23 H 0.219027 24 H 0.136879 25 P 1.441877 26 O -0.716263 27 O -0.840127 28 O -0.859676 29 H 0.507407 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.461919 2 O -0.739455 3 O -0.855447 4 O -0.695414 5 O -0.772370 6 C 0.301572 7 C -0.065815 8 C 0.406503 9 C 0.279586 10 C 0.239238 11 O -0.711673 12 C -0.011876 20 O -0.369986 25 P 1.441877 26 O -0.716263 27 O -0.332720 28 O -0.859676 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 3221012206 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= 1.50D+01 NSMCal= 4465 NSMKep= 3758 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3758 NTPThr= 100 NPartT= 1 Incr= 37 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= 37. PRISM was handed 3220663506 working-precision words and 3758 shell-pairs IPart= 0 NShTot= 3758 NBatch= 66 AvBLen= 56.9 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 38. Electronic moments (au): -152.00000000 -4.80817630 -3.84955238 -3.00921746 -2680.52053407 -1627.47681329 -481.88717162 -2.77222723 -11.19497456 0.23391650 2818.39127863 -2408.54293917 -180.50348532 -533.83352453 4468.59287534 -686.07756756 138.38725904 417.01531756 -241.17317800 -146.17740599 -93844.35201721 -35442.87802101 -4230.46467496 -2168.37498429 3108.09505197 -1561.53154660 -1197.84693968 978.78522731 693.81289295 -21541.94181147 -9943.42332737 -4886.23785369 3342.82537567 1015.93758519 -778.13412118 Electronic spatial extent (au): = 4789.8845 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 150.00000000 -0.00000000 0.00000000 0.00000000 2556.78659632 1500.42599826 385.17706749 0.00000000 -0.00000000 0.00000000 -2939.18669248 2215.15269240 155.17665008 554.30033216 -4423.48807041 657.86943413 -155.04926624 -413.72306339 201.76505640 181.16383477 83341.00346133 28890.78920786 2523.47871151 2251.03150206 -3315.15902118 1216.76334792 1189.12801622 -1000.43807388 -651.12511387 18838.82447310 7891.17622651 3574.07419389 -3192.70259711 -1191.84720569 789.60570598 Total moments (au): -2.00000000 -4.80817630 -3.84955238 -3.00921746 -123.73393775 -127.05081503 -96.71010413 -2.77222723 -11.19497456 0.23391650 -120.79541386 -193.39024677 -25.32683525 20.46680763 45.10480493 -28.20813344 -16.66200720 3.29225417 -39.40812160 34.98642878 -10503.34855588 -6552.08881315 -1706.98596345 82.65651777 -207.06396921 -344.76819868 -8.71892346 -21.65284657 42.68777908 -2703.11733838 -2052.24710086 -1312.16365980 150.12277855 -175.90962050 11.47158479 Traceless Quadrup. (au): -7.90231878 -11.21919606 19.12151484 -2.77222723 -11.19497456 0.23391650 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2212 Y= -9.7846 Z= -7.6487 Tot= 17.4240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.4264 YY= -170.8877 ZZ= -130.0784 XY= -3.7287 XZ= -15.0576 YZ= 0.3146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6289 YY= -15.0902 ZZ= 25.7191 XY= -3.7287 XZ= -15.0576 YZ= 0.3146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.9775 YYY= -137.6477 ZZZ= -18.0267 XYY= 14.5675 XXY= 32.1039 XXZ= -20.0775 XZZ= -11.8594 YZZ= 2.3433 YYZ= -28.0492 XYZ= 24.9020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3956.0647 YYYY= -2467.8308 ZZZZ= -642.9328 XXXY= 31.1324 XXXZ= -77.9902 YYYX= -129.8562 YYYZ= -3.2840 ZZZX= -8.1555 ZZZY= 16.0783 XXYY= -1018.1236 XXZZ= -772.9747 YYZZ= -494.2238 XXYZ= 56.5434 YYXZ= -66.2560 ZZXY= 4.3207 N-N= 1.771978243371D+03 E-N=-7.354576798977D+03 KE= 1.586599031806D+03 Entering OneElI... OneElI was handed 3221052493 working-precision words. Calculate electrostatic properties NBasis = 287 MinDer = 0 MaxDer = 0 NGrid = 29 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.50D+01 NSMCal= 4465 NSMKep= 3431 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 99499 NTPThr= 100 NPartT= 12 Incr= 82 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= 82. PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs PRISM was handed 268293932 working-precision words and 3431 shell-pairs IPart= 0 NShTot= 9193 NBatch= 317 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 8207 NBatch= 283 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 8062 NBatch= 278 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 8323 NBatch= 287 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 7743 NBatch= 267 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 9 NShTot= 7830 NBatch= 270 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 8 NShTot= 7946 NBatch= 274 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 10 NShTot= 7772 NBatch= 268 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 8381 NBatch= 289 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 8468 NBatch= 292 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 8671 NBatch= 299 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 8903 NBatch= 307 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 985. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.590144 0.442968 0.147176 2 Atom -0.101614 0.292277 -0.190664 3 Atom 0.537838 -1.051195 0.513357 4 Atom -0.781977 1.530960 -0.748982 5 Atom -0.265828 -1.303832 1.569660 6 Atom -0.068244 0.053798 0.014445 7 Atom 0.045912 -0.045476 -0.000437 8 Atom 0.041285 -0.287929 0.246644 9 Atom -0.032457 -0.211835 0.244292 10 Atom -0.032788 0.225990 -0.193202 11 Atom -1.130184 -0.183562 1.313746 12 Atom 0.031886 -0.007782 -0.024104 13 Atom -0.227439 0.110885 0.116554 14 Atom 0.128393 0.134005 -0.262398 15 Atom -0.001961 -0.006571 0.008532 16 Atom 0.132195 0.099896 -0.232091 17 Atom 0.104142 0.104871 -0.209013 18 Atom 0.124706 -0.066242 -0.058464 19 Atom 0.059568 -0.183815 0.124246 20 Atom 0.765544 -1.572790 0.807245 21 Atom 0.158826 -0.321382 0.162556 22 Atom -0.063876 0.048716 0.015160 23 Atom -0.186265 0.099113 0.087152 24 Atom 0.150962 -0.293645 0.142683 25 Atom -0.911235 1.122773 -0.211538 26 Atom 0.206599 -0.264837 0.058238 27 Atom 0.069206 -0.564445 0.495239 28 Atom 0.541892 0.559063 -1.100955 29 Atom 0.119883 -0.290573 0.170691 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.144300 0.420674 -0.666091 2 Atom 0.109453 -0.491079 0.169746 3 Atom -0.702486 -0.234197 -0.241692 4 Atom 0.173343 -0.816939 0.648379 5 Atom -0.900071 0.000341 0.334299 6 Atom 0.162210 0.163186 -0.109669 7 Atom 0.002912 0.006084 0.017590 8 Atom -0.150063 0.118950 0.030526 9 Atom -0.354245 0.101489 0.152763 10 Atom 0.074120 -0.139037 0.103192 11 Atom -0.558518 1.474212 -0.323725 12 Atom 0.025066 0.017892 0.006980 13 Atom -0.128392 -0.114044 -0.043098 14 Atom 0.018439 -0.068614 0.076285 15 Atom 0.158076 0.149123 -0.147540 16 Atom 0.017372 -0.073739 0.105007 17 Atom 0.034996 -0.100704 0.121176 18 Atom 0.085393 0.067601 -0.212880 19 Atom -0.167956 0.044006 0.103063 20 Atom -0.042333 0.665189 -0.479557 21 Atom -0.069311 0.022833 0.006424 22 Atom 0.148884 0.166242 -0.111934 23 Atom -0.097993 -0.108792 -0.025696 24 Atom -0.053049 0.005124 0.058195 25 Atom -0.230611 -0.099433 -0.120832 26 Atom -0.075237 -0.120715 -0.424298 27 Atom 0.429282 0.999926 -0.359930 28 Atom 0.002819 -0.407291 0.546449 29 Atom 0.127861 0.064442 -0.076088 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 19 11:37:42 2024, MaxMem= 3221225472 cpu: 1.3 elap: 0.1 FitSet: NAtFit= 29 NAtPot= 29 NAtFrz= 0 MDM= 33 TotChg= -2.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 15 1.80 2 8 1.40 3 8 1.40 4 8 1.40 5 8 1.40 6 6 1.50 7 6 1.50 8 6 1.50 9 6 1.50 10 6 1.50 11 8 1.40 12 6 1.50 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 8 1.40 21 1 1.20 22 1 1.20 23 1 1.20 24 1 1.20 25 15 1.80 26 8 1.40 27 8 1.40 28 8 1.40 29 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 2.352051 -1.165236 0.229638 Atomic Center 2 is at 2.931828 -1.741171 1.360053 Atomic Center 3 is at 2.714705 0.369146 0.142215 Atomic Center 4 is at 0.712975 -1.342481 0.232101 Atomic Center 5 is at -1.352495 1.863459 -0.318581 Atomic Center 6 is at -3.572268 -1.259814 -0.004844 Atomic Center 7 is at -3.335391 0.274014 -0.313447 Atomic Center 8 is at -1.823012 0.428365 -0.050637 Atomic Center 9 is at -1.426812 -0.718314 -1.051550 Atomic Center 10 is at 0.170294 -0.986607 -1.057572 Atomic Center 11 is at -2.507415 -1.922452 -0.738805 Atomic Center 12 is at -3.386640 -1.605243 1.516839 Atomic Center 13 is at -4.567026 -1.593367 -0.296504 Atomic Center 14 is at -3.507665 0.477691 -1.379899 Atomic Center 15 is at -3.967912 0.924928 0.297558 Atomic Center 16 is at -1.573798 0.159891 0.979322 Atomic Center 17 is at -1.721827 -0.362926 -2.048371 Atomic Center 18 is at 0.451274 -1.744859 -1.786750 Atomic Center 19 is at 0.652936 -0.049872 -1.337984 Atomic Center 20 is at 3.036705 -1.869271 -0.999084 Atomic Center 21 is at 2.880317 -2.873020 -0.965049 Atomic Center 22 is at -4.145953 -1.077443 2.111734 Atomic Center 23 is at -2.369657 -1.307987 1.860753 Atomic Center 24 is at -3.504212 -2.682674 1.654345 Atomic Center 25 is at 0.247067 2.153906 0.090268 Atomic Center 26 is at 0.242770 3.447614 0.508206 Atomic Center 27 is at 1.281592 2.103226 -1.100945 Atomic Center 28 is at 0.567288 1.259244 1.302545 Atomic Center 29 is at 1.606106 1.166674 -1.222109 ESP Fit Center 30 is at 2.352051 -0.346994 2.613097 ESP Fit Center 31 is at 1.942930 -0.456617 2.613097 ESP Fit Center 32 is at 1.643432 -0.756115 2.613097 ESP Fit Center 33 is at 1.533808 -1.165236 2.613097 ESP Fit Center 34 is at 2.560322 0.015930 2.445911 ESP Fit Center 35 is at 2.143779 0.015930 2.445911 ESP Fit Center 36 is at 1.752357 -0.126536 2.445911 ESP Fit Center 37 is at 1.433267 -0.394285 2.445911 ESP Fit Center 38 is at 1.224995 -0.755022 2.445911 ESP Fit Center 39 is at 1.152664 -1.165236 2.445911 ESP Fit Center 40 is at 1.224995 -1.575451 2.445911 ESP Fit Center 41 is at 3.408518 -0.034037 2.218272 ESP Fit Center 42 is at 3.064147 0.209047 2.218272 ESP Fit Center 43 is at 2.666963 0.350206 2.218272 ESP Fit Center 44 is at 2.246424 0.378971 2.218272 ESP Fit Center 45 is at 0.932377 -0.548585 2.218272 ESP Fit Center 46 is at 0.818651 -0.954475 2.218272 ESP Fit Center 47 is at 0.818651 -1.375997 2.218272 ESP Fit 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Center 143 is at 1.475264 -1.741171 2.671549 ESP Fit Center 144 is at 1.534265 -2.151533 2.671549 ESP Fit Center 145 is at 1.706488 -2.528649 2.671549 ESP Fit Center 146 is at 1.977981 -2.841969 2.671549 ESP Fit Center 147 is at 2.326749 -3.066108 2.671549 ESP Fit Center 148 is at 2.724537 -3.182909 2.671549 ESP Fit Center 149 is at 3.139119 -3.182909 2.671549 ESP Fit Center 150 is at 3.536906 -3.066108 2.671549 ESP Fit Center 151 is at 3.885674 -2.841969 2.671549 ESP Fit Center 152 is at 4.157167 -2.528649 2.671549 ESP Fit Center 153 is at 4.329391 -2.151533 2.671549 ESP Fit Center 154 is at 4.629238 -1.741171 2.340053 ESP Fit Center 155 is at 4.575910 -1.319042 2.340053 ESP Fit Center 156 is at 4.419279 -0.923438 2.340053 ESP Fit Center 157 is at 4.169186 -0.579214 2.340053 ESP Fit Center 158 is at 3.841346 -0.308001 2.340053 ESP Fit Center 159 is at 3.456356 -0.126838 2.340053 ESP Fit Center 160 is at 1.353616 -2.366029 2.340053 ESP Fit Center 161 is at 1.558595 -2.738884 2.340053 ESP Fit Center 162 is at 1.849858 -3.049048 2.340053 ESP Fit Center 163 is at 2.209106 -3.277033 2.340053 ESP Fit Center 164 is at 2.613765 -3.408515 2.340053 ESP Fit Center 165 is at 3.038409 -3.435231 2.340053 ESP Fit Center 166 is at 3.456356 -3.355504 2.340053 ESP Fit Center 167 is at 3.841346 -3.174342 2.340053 ESP Fit Center 168 is at 4.169186 -2.903128 2.340053 ESP Fit Center 169 is at 4.419279 -2.558905 2.340053 ESP Fit Center 170 is at 4.575910 -2.163300 2.340053 ESP Fit Center 171 is at 4.795899 -1.741171 1.965727 ESP Fit Center 172 is at 4.749163 -1.326376 1.965727 ESP Fit Center 173 is at 4.611298 -0.932381 1.965727 ESP Fit Center 174 is at 4.389217 -0.578942 1.965727 ESP Fit Center 175 is at 4.094057 -0.283782 1.965727 ESP Fit Center 176 is at 1.474439 -2.903400 1.965727 ESP Fit Center 177 is at 1.769599 -3.198560 1.965727 ESP Fit Center 178 is at 2.123038 -3.420641 1.965727 ESP Fit Center 179 is at 2.517033 -3.558506 1.965727 ESP Fit Center 180 is at 2.931828 -3.605242 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1.810884 1.453711 ESP Fit Center 238 is at 2.507415 1.810884 1.453711 ESP Fit Center 239 is at 4.412115 0.369146 1.122215 ESP Fit Center 240 is at 4.358788 0.791275 1.122215 ESP Fit Center 241 is at 4.202157 1.186880 1.122215 ESP Fit Center 242 is at 3.952064 1.531103 1.122215 ESP Fit Center 243 is at 3.624223 1.802317 1.122215 ESP Fit Center 244 is at 3.239234 1.983479 1.122215 ESP Fit Center 245 is at 2.821287 2.063207 1.122215 ESP Fit Center 246 is at 4.578776 0.369146 0.747888 ESP Fit Center 247 is at 4.532040 0.783941 0.747888 ESP Fit Center 248 is at 4.394175 1.177936 0.747888 ESP Fit Center 249 is at 4.172095 1.531375 0.747888 ESP Fit Center 250 is at 3.876934 1.826536 0.747888 ESP Fit Center 251 is at 3.523495 2.048616 0.747888 ESP Fit Center 252 is at 3.129500 2.186481 0.747888 ESP Fit Center 253 is at 2.714705 2.233217 0.747888 ESP Fit Center 254 is at 4.663968 0.369146 0.347090 ESP Fit Center 255 is at 4.618396 0.788180 0.347090 ESP Fit Center 256 is at 4.483808 1.187621 0.347090 ESP Fit Center 257 is at 4.266500 1.548790 0.347090 ESP Fit Center 258 is at 3.976631 1.854801 0.347090 ESP Fit Center 259 is at 3.627757 2.091344 0.347090 ESP Fit Center 260 is at 3.236188 2.247359 0.347090 ESP Fit Center 261 is at 2.820236 2.315550 0.347090 ESP Fit Center 262 is at 4.618396 -0.049888 0.347090 ESP Fit Center 263 is at 4.663968 0.369146 -0.062661 ESP Fit Center 264 is at 4.618396 0.788180 -0.062661 ESP Fit Center 265 is at 4.483808 1.187621 -0.062661 ESP Fit Center 266 is at 4.266500 1.548790 -0.062661 ESP Fit Center 267 is at 3.976631 1.854801 -0.062661 ESP Fit Center 268 is at 3.627757 2.091344 -0.062661 ESP Fit Center 269 is at 3.236188 2.247359 -0.062661 ESP Fit Center 270 is at 4.618396 -0.049888 -0.062661 ESP Fit Center 271 is at 4.578776 0.369146 -0.463459 ESP Fit Center 272 is at 4.532040 0.783941 -0.463459 ESP Fit Center 273 is at 4.394175 1.177936 -0.463459 ESP Fit Center 274 is at 4.172095 1.531375 -0.463459 ESP Fit Center 275 is at 3.876934 1.826536 -0.463459 ESP Fit Center 276 is at 3.523495 2.048616 -0.463459 ESP Fit Center 277 is at 4.532040 -0.045648 -0.463459 ESP Fit Center 278 is at 4.412115 0.369146 -0.837785 ESP Fit Center 279 is at 4.358788 0.791275 -0.837785 ESP Fit Center 280 is at 4.202157 1.186880 -0.837785 ESP Fit Center 281 is at 3.952064 1.531103 -0.837785 ESP Fit Center 282 is at 3.624223 1.802317 -0.837785 ESP Fit Center 283 is at 3.239234 1.983479 -0.837785 ESP Fit Center 284 is at 4.358788 -0.052982 -0.837785 ESP Fit Center 285 is at 4.171269 0.369146 -1.169281 ESP Fit Center 286 is at 4.112268 0.779508 -1.169281 ESP Fit Center 287 is at 3.940045 1.156624 -1.169281 ESP Fit Center 288 is at 3.668552 1.469944 -1.169281 ESP Fit Center 289 is at 3.319784 1.694083 -1.169281 ESP Fit Center 290 is at 3.866764 0.369146 -1.443459 ESP Fit Center 291 is at 3.788968 0.785318 -1.443459 ESP Fit Center 292 is at 3.566087 1.145284 -1.443459 ESP Fit Center 293 is at 3.511909 0.369146 -1.648334 ESP Fit Center 294 is at 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Center 848 is at -0.614107 -0.792060 -3.236311 ESP Fit Center 849 is at -0.881827 -0.362926 -3.503294 ESP Fit Center 850 is at -0.994366 0.057074 -3.503294 ESP Fit Center 851 is at -1.301827 0.364535 -3.503294 ESP Fit Center 852 is at -1.721827 0.477074 -3.503294 ESP Fit Center 853 is at -2.141827 0.364535 -3.503294 ESP Fit Center 854 is at -2.449288 0.057074 -3.503294 ESP Fit Center 855 is at -2.561827 -0.362926 -3.503294 ESP Fit Center 856 is at -2.449288 -0.782926 -3.503294 ESP Fit Center 857 is at -2.141827 -1.090388 -3.503294 ESP Fit Center 858 is at -1.721827 -1.202926 -3.503294 ESP Fit Center 859 is at -1.301827 -1.090388 -3.503294 ESP Fit Center 860 is at -0.994366 -0.782926 -3.503294 ESP Fit Center 861 is at -1.287011 -0.362926 -3.671127 ESP Fit Center 862 is at -1.504419 0.013635 -3.671127 ESP Fit Center 863 is at -1.939235 0.013635 -3.671127 ESP Fit Center 864 is at -2.156643 -0.362926 -3.671127 ESP Fit Center 865 is at -1.939235 -0.739488 -3.671127 ESP Fit Center 866 is at 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Center 903 is at 1.841558 -2.173705 -2.626750 ESP Fit Center 904 is at 1.639213 -1.744859 -2.974689 ESP Fit Center 905 is at 1.558994 -1.315725 -2.974689 ESP Fit Center 906 is at 1.329172 -0.944549 -2.974689 ESP Fit Center 907 is at 0.980784 -0.681459 -2.974689 ESP Fit Center 908 is at -0.716439 -1.526575 -2.974689 ESP Fit Center 909 is at -0.716439 -1.963142 -2.974689 ESP Fit Center 910 is at -0.558733 -2.370228 -2.974689 ESP Fit Center 911 is at -0.264620 -2.692855 -2.974689 ESP Fit Center 912 is at 0.126179 -2.887449 -2.974689 ESP Fit Center 913 is at 0.560883 -2.927730 -2.974689 ESP Fit Center 914 is at 0.980784 -2.808258 -2.974689 ESP Fit Center 915 is at 1.329172 -2.545168 -2.974689 ESP Fit Center 916 is at 1.558994 -2.173992 -2.974689 ESP Fit Center 917 is at 1.291274 -1.744859 -3.241672 ESP Fit Center 918 is at 1.178735 -1.324859 -3.241672 ESP Fit Center 919 is at 0.871274 -1.017397 -3.241672 ESP Fit Center 920 is at 0.451274 -0.904859 -3.241672 ESP Fit Center 921 is at 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-2.525924 ESP Fit Center 940 is at -0.062957 0.898124 -2.525924 ESP Fit Center 941 is at -0.357070 0.575497 -2.525924 ESP Fit Center 942 is at 1.760657 -0.479005 -2.525924 ESP Fit Center 943 is at 1.492936 -0.049872 -2.792907 ESP Fit Center 944 is at 1.380398 0.370128 -2.792907 ESP Fit Center 945 is at 1.072936 0.677589 -2.792907 ESP Fit Center 946 is at 0.652936 0.790128 -2.792907 ESP Fit Center 947 is at 0.232936 0.677589 -2.792907 ESP Fit Center 948 is at -0.074525 0.370128 -2.792907 ESP Fit Center 949 is at 1.380398 -0.469872 -2.792907 ESP Fit Center 950 is at 1.087752 -0.049872 -2.960740 ESP Fit Center 951 is at 0.870344 0.326689 -2.960740 ESP Fit Center 952 is at 0.435528 0.326689 -2.960740 ESP Fit Center 953 is at 0.218120 -0.049872 -2.960740 ESP Fit Center 954 is at 0.870344 -0.426434 -2.960740 ESP Fit Center 955 is at 0.652936 -0.049872 -3.017984 ESP Fit Center 956 is at 4.274063 -3.031228 -0.019084 ESP Fit Center 957 is at 4.524156 -2.687005 -0.019084 ESP Fit Center 958 is at 4.680787 -2.291400 -0.019084 ESP Fit Center 959 is at 4.900775 -1.869271 -0.393411 ESP Fit Center 960 is at 4.854039 -1.454477 -0.393411 ESP Fit Center 961 is at 4.494094 -3.031501 -0.393411 ESP Fit Center 962 is at 4.716174 -2.678061 -0.393411 ESP Fit Center 963 is at 4.854039 -2.284066 -0.393411 ESP Fit Center 964 is at 4.985967 -1.869271 -0.794209 ESP Fit Center 965 is at 4.940395 -1.450238 -0.794209 ESP Fit Center 966 is at 4.805808 -1.050797 -0.794209 ESP Fit Center 967 is at 4.588499 -3.048915 -0.794209 ESP Fit Center 968 is at 4.805808 -2.687746 -0.794209 ESP Fit Center 969 is at 4.940395 -2.288305 -0.794209 ESP Fit Center 970 is at 4.985967 -1.869271 -1.203960 ESP Fit Center 971 is at 4.940395 -1.450238 -1.203960 ESP Fit Center 972 is at 4.805808 -1.050797 -1.203960 ESP Fit Center 973 is at 4.588499 -0.689628 -1.203960 ESP Fit Center 974 is at 4.298631 -0.383617 -1.203960 ESP Fit Center 975 is at 4.588499 -3.048915 -1.203960 ESP Fit Center 976 is at 4.805808 -2.687746 -1.203960 ESP Fit Center 977 is at 4.940395 -2.288305 -1.203960 ESP Fit Center 978 is at 4.900775 -1.869271 -1.604758 ESP Fit Center 979 is at 4.854039 -1.454477 -1.604758 ESP Fit Center 980 is at 4.716174 -1.060481 -1.604758 ESP Fit Center 981 is at 4.494094 -0.707042 -1.604758 ESP Fit Center 982 is at 4.198934 -0.411882 -1.604758 ESP Fit Center 983 is at 3.845495 -0.189802 -1.604758 ESP Fit Center 984 is at 4.494094 -3.031501 -1.604758 ESP Fit Center 985 is at 4.716174 -2.678061 -1.604758 ESP Fit Center 986 is at 4.854039 -2.284066 -1.604758 ESP Fit Center 987 is at 4.734114 -1.869271 -1.979084 ESP Fit Center 988 is at 4.680787 -1.447143 -1.979084 ESP Fit Center 989 is at 4.524156 -1.051538 -1.979084 ESP Fit Center 990 is at 4.274063 -0.707314 -1.979084 ESP Fit Center 991 is at 3.946222 -0.436101 -1.979084 ESP Fit Center 992 is at 3.561233 -0.254939 -1.979084 ESP Fit Center 993 is at 3.143286 -0.175211 -1.979084 ESP Fit Center 994 is at 4.274063 -3.031228 -1.979084 ESP Fit Center 995 is at 4.524156 -2.687005 -1.979084 ESP Fit Center 996 is at 4.680787 -2.291400 -1.979084 ESP Fit Center 997 is at 4.493268 -1.869271 -2.310580 ESP Fit Center 998 is at 4.434267 -1.458910 -2.310580 ESP Fit Center 999 is at 4.262044 -1.081794 -2.310580 ESP Fit Center 1000 is at 3.990551 -0.768474 -2.310580 ESP Fit Center 1001 is at 3.641783 -0.544334 -2.310580 ESP Fit Center 1002 is at 3.243995 -0.427533 -2.310580 ESP Fit Center 1003 is at 2.829414 -0.427533 -2.310580 ESP Fit Center 1004 is at 2.431626 -0.544334 -2.310580 ESP Fit Center 1005 is at 2.082858 -0.768474 -2.310580 ESP Fit Center 1006 is at 1.811365 -2.656749 -2.310580 ESP Fit Center 1007 is at 3.990551 -2.970069 -2.310580 ESP Fit Center 1008 is at 4.262044 -2.656749 -2.310580 ESP Fit Center 1009 is at 4.434267 -2.279633 -2.310580 ESP Fit Center 1010 is at 4.188764 -1.869271 -2.584758 ESP Fit Center 1011 is at 4.110968 -1.453100 -2.584758 ESP Fit Center 1012 is at 3.888087 -1.093134 -2.584758 ESP Fit Center 1013 is at 3.550221 -0.837990 -2.584758 ESP Fit Center 1014 is at 3.143003 -0.722127 -2.584758 ESP Fit Center 1015 is at 2.721429 -0.761191 -2.584758 ESP Fit Center 1016 is at 2.342434 -0.949908 -2.584758 ESP Fit Center 1017 is at 2.057204 -1.262790 -2.584758 ESP Fit Center 1018 is at 1.904261 -2.080962 -2.584758 ESP Fit Center 1019 is at 2.057204 -2.475752 -2.584758 ESP Fit Center 1020 is at 2.342434 -2.788634 -2.584758 ESP Fit Center 1021 is at 3.550221 -2.900552 -2.584758 ESP Fit Center 1022 is at 3.888087 -2.645409 -2.584758 ESP Fit Center 1023 is at 4.110968 -2.285443 -2.584758 ESP Fit Center 1024 is at 3.833908 -1.869271 -2.789634 ESP Fit Center 1025 is at 3.727103 -1.470670 -2.789634 ESP Fit Center 1026 is at 3.435306 -1.178873 -2.789634 ESP Fit Center 1027 is at 3.036705 -1.072068 -2.789634 ESP Fit Center 1028 is at 2.638103 -1.178873 -2.789634 ESP Fit Center 1029 is at 2.346306 -1.470670 -2.789634 ESP Fit Center 1030 is at 2.239501 -1.869271 -2.789634 ESP Fit Center 1031 is at 2.346306 -2.267873 -2.789634 ESP Fit Center 1032 is at 2.638103 -2.559670 -2.789634 ESP Fit Center 1033 is at 3.036705 -2.666475 -2.789634 ESP Fit Center 1034 is at 3.435306 -2.559670 -2.789634 ESP Fit Center 1035 is at 3.727103 -2.267873 -2.789634 ESP Fit Center 1036 is at 3.444211 -1.869271 -2.916254 ESP Fit Center 1037 is at 3.240458 -1.516360 -2.916254 ESP Fit Center 1038 is at 2.832951 -1.516360 -2.916254 ESP Fit Center 1039 is at 2.629198 -1.869271 -2.916254 ESP Fit Center 1040 is at 2.832951 -2.222183 -2.916254 ESP Fit Center 1041 is at 3.240458 -2.222183 -2.916254 ESP Fit Center 1042 is at 3.036705 -1.869271 -2.959084 ESP Fit Center 1043 is at 2.880317 -3.713020 0.489874 ESP Fit Center 1044 is at 3.300317 -3.600481 0.489874 ESP Fit Center 1045 is at 2.164423 -3.821016 0.222891 ESP Fit Center 1046 is at 2.555222 -4.015610 0.222891 ESP Fit Center 1047 is at 2.989926 -4.055891 0.222891 ESP Fit Center 1048 is at 3.409827 -3.936419 0.222891 ESP Fit Center 1049 is at 3.758215 -3.673329 0.222891 ESP Fit Center 1050 is at 3.988037 -3.302153 0.222891 ESP Fit Center 1051 is at 1.813783 -3.862618 -0.125049 ESP Fit Center 1052 is at 2.152855 -4.133020 -0.125049 ESP Fit Center 1053 is at 2.556566 -4.291464 -0.125049 ESP Fit Center 1054 is at 2.989043 -4.323874 -0.125049 ESP Fit Center 1055 is at 3.411860 -4.227369 -0.125049 ESP Fit Center 1056 is at 3.787446 -4.010524 -0.125049 ESP Fit Center 1057 is at 4.082430 -3.692607 -0.125049 ESP Fit Center 1058 is at 4.270601 -3.301866 -0.125049 ESP Fit Center 1059 is at 1.474969 -3.684397 -0.530233 ESP Fit Center 1060 is at 1.732855 -4.020481 -0.530233 ESP Fit Center 1061 is at 2.068939 -4.278367 -0.530233 ESP Fit Center 1062 is at 2.460317 -4.440481 -0.530233 ESP Fit Center 1063 is at 2.880317 -4.495775 -0.530233 ESP Fit Center 1064 is at 3.300317 -4.440481 -0.530233 ESP Fit Center 1065 is at 3.691694 -4.278367 -0.530233 ESP Fit Center 1066 is at 4.027778 -4.020481 -0.530233 ESP Fit Center 1067 is at 4.285664 -3.684397 -0.530233 ESP Fit Center 1068 is at 4.447778 -3.293020 -0.530233 ESP Fit Center 1069 is at 1.213564 -3.083579 -0.965049 ESP Fit Center 1070 is at 1.318292 -3.491469 -0.965049 ESP Fit Center 1071 is at 1.521168 -3.860499 -0.965049 ESP Fit Center 1072 is at 1.809444 -4.167482 -0.965049 ESP Fit Center 1073 is at 2.165008 -4.393129 -0.965049 ESP Fit Center 1074 is at 2.565516 -4.523262 -0.965049 ESP Fit Center 1075 is at 2.985805 -4.549705 -0.965049 ESP Fit Center 1076 is at 3.399465 -4.470795 -0.965049 ESP Fit Center 1077 is at 3.780506 -4.291491 -0.965049 ESP Fit Center 1078 is at 4.104984 -4.023059 -0.965049 ESP Fit Center 1079 is at 4.352512 -3.682366 -0.965049 ESP Fit Center 1080 is at 4.507536 -3.290819 -0.965049 ESP Fit Center 1081 is at 1.312855 -3.293020 -1.399865 ESP Fit Center 1082 is at 1.474969 -3.684397 -1.399865 ESP Fit Center 1083 is at 1.732855 -4.020481 -1.399865 ESP Fit Center 1084 is at 2.068939 -4.278367 -1.399865 ESP Fit Center 1085 is at 2.460317 -4.440481 -1.399865 ESP Fit Center 1086 is at 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-4.015610 -2.152988 ESP Fit Center 1105 is at 2.989926 -4.055891 -2.152988 ESP Fit Center 1106 is at 3.409827 -3.936419 -2.152988 ESP Fit Center 1107 is at 3.758215 -3.673329 -2.152988 ESP Fit Center 1108 is at 3.988037 -3.302153 -2.152988 ESP Fit Center 1109 is at 2.040317 -2.873020 -2.419971 ESP Fit Center 1110 is at 2.152855 -3.293020 -2.419971 ESP Fit Center 1111 is at 2.460317 -3.600481 -2.419971 ESP Fit Center 1112 is at 2.880317 -3.713020 -2.419971 ESP Fit Center 1113 is at 3.300317 -3.600481 -2.419971 ESP Fit Center 1114 is at 3.607778 -3.293020 -2.419971 ESP Fit Center 1115 is at 2.445501 -2.873020 -2.587804 ESP Fit Center 1116 is at 2.662909 -3.249581 -2.587804 ESP Fit Center 1117 is at 3.097725 -3.249581 -2.587804 ESP Fit Center 1118 is at -4.145953 -1.077443 3.791734 ESP Fit Center 1119 is at -3.711137 -1.077443 3.734489 ESP Fit Center 1120 is at -3.928545 -0.700881 3.734489 ESP Fit Center 1121 is at -4.363361 -0.700881 3.734489 ESP Fit Center 1122 is at -4.580769 -1.077443 3.734489 ESP Fit Center 1123 is at -4.363361 -1.454005 3.734489 ESP Fit Center 1124 is at -3.928545 -1.454005 3.734489 ESP Fit Center 1125 is at -3.305953 -1.077443 3.566657 ESP Fit Center 1126 is at -3.418492 -0.657443 3.566657 ESP Fit Center 1127 is at -3.725953 -0.349982 3.566657 ESP Fit Center 1128 is at -4.145953 -0.237443 3.566657 ESP Fit Center 1129 is at -4.565953 -0.349982 3.566657 ESP Fit Center 1130 is at -4.873414 -0.657443 3.566657 ESP Fit Center 1131 is at -4.985953 -1.077443 3.566657 ESP Fit Center 1132 is at -4.873414 -1.497443 3.566657 ESP Fit Center 1133 is at -4.565953 -1.804904 3.566657 ESP Fit Center 1134 is at -4.145953 -1.917443 3.566657 ESP Fit Center 1135 is at -3.268055 -0.277134 3.299674 ESP Fit Center 1136 is at -3.616443 -0.014043 3.299674 ESP Fit Center 1137 is at -4.036344 0.105429 3.299674 ESP Fit Center 1138 is at -4.471048 0.065147 3.299674 ESP Fit Center 1139 is at -4.861846 -0.129447 3.299674 ESP Fit Center 1140 is at -5.155959 -0.452074 3.299674 ESP Fit Center 1141 is at -5.313665 -0.859160 3.299674 ESP Fit Center 1142 is at -5.313665 -1.295726 3.299674 ESP Fit Center 1143 is at -5.155959 -1.702813 3.299674 ESP Fit Center 1144 is at -4.861846 -2.025439 3.299674 ESP Fit Center 1145 is at -4.471048 -2.220034 3.299674 ESP Fit Center 1146 is at -3.238824 0.060061 2.951734 ESP Fit Center 1147 is at -3.614410 0.276906 2.951734 ESP Fit Center 1148 is at -4.037226 0.373411 2.951734 ESP Fit Center 1149 is at -4.469704 0.341002 2.951734 ESP Fit Center 1150 is at -4.873414 0.182557 2.951734 ESP Fit Center 1151 is at -5.212487 -0.087844 2.951734 ESP Fit Center 1152 is at -5.456793 -0.446176 2.951734 ESP Fit Center 1153 is at -5.584625 -0.860598 2.951734 ESP Fit Center 1154 is at -5.584625 -1.294288 2.951734 ESP Fit Center 1155 is at -5.456793 -1.708710 2.951734 ESP Fit Center 1156 is at -5.212487 -2.067042 2.951734 ESP Fit Center 1157 is at -4.873414 -2.337443 2.951734 ESP Fit Center 1158 is at -3.334575 0.327904 2.546550 ESP Fit Center 1159 is at -3.725953 0.490018 2.546550 ESP Fit Center 1160 is at -4.145953 0.545312 2.546550 ESP Fit Center 1161 is at -4.565953 0.490018 2.546550 ESP Fit Center 1162 is at -4.957331 0.327904 2.546550 ESP Fit Center 1163 is at -5.293414 0.070018 2.546550 ESP Fit Center 1164 is at -5.551300 -0.266065 2.546550 ESP Fit Center 1165 is at -5.713414 -0.657443 2.546550 ESP Fit Center 1166 is at -5.768708 -1.077443 2.546550 ESP Fit Center 1167 is at -5.713414 -1.497443 2.546550 ESP Fit Center 1168 is at -5.551300 -1.888821 2.546550 ESP Fit Center 1169 is at -5.293414 -2.224904 2.546550 ESP Fit Center 1170 is at -3.626804 0.520332 2.111734 ESP Fit Center 1171 is at -4.040465 0.599242 2.111734 ESP Fit Center 1172 is at -4.460754 0.572799 2.111734 ESP Fit Center 1173 is at -4.861262 0.442666 2.111734 ESP Fit Center 1174 is at -5.216825 0.217019 2.111734 ESP Fit Center 1175 is at -5.505102 -0.089964 2.111734 ESP Fit Center 1176 is at -5.707978 -0.458994 2.111734 ESP Fit Center 1177 is at -5.812706 -0.866883 2.111734 ESP Fit Center 1178 is at -5.812706 -1.288003 2.111734 ESP Fit Center 1179 is at -5.707978 -1.695892 2.111734 ESP Fit Center 1180 is at -5.505102 -2.064922 2.111734 ESP Fit Center 1181 is at -4.957331 0.327904 1.676918 ESP Fit Center 1182 is at -5.293414 0.070018 1.676918 ESP Fit Center 1183 is at -5.551300 -0.266065 1.676918 ESP Fit Center 1184 is at -5.713414 -0.657443 1.676918 ESP Fit Center 1185 is at -5.768708 -1.077443 1.676918 ESP Fit Center 1186 is at -5.713414 -1.497443 1.676918 ESP Fit Center 1187 is at -5.551300 -1.888821 1.676918 ESP Fit Center 1188 is at -5.212487 -0.087844 1.271734 ESP Fit Center 1189 is at -5.456793 -0.446176 1.271734 ESP Fit Center 1190 is at -5.584625 -0.860598 1.271734 ESP Fit Center 1191 is at -5.584625 -1.294288 1.271734 ESP Fit Center 1192 is at -2.369657 -1.307987 3.540753 ESP Fit Center 1193 is at -1.934841 -1.307987 3.483508 ESP Fit Center 1194 is at -2.152249 -0.931426 3.483508 ESP Fit Center 1195 is at -2.587065 -0.931426 3.483508 ESP Fit Center 1196 is at -2.587065 -1.684549 3.483508 ESP Fit Center 1197 is at -2.152249 -1.684549 3.483508 ESP Fit Center 1198 is at -1.529657 -1.307987 3.315676 ESP Fit Center 1199 is at -1.642196 -0.887987 3.315676 ESP Fit Center 1200 is at -1.949657 -0.580526 3.315676 ESP Fit Center 1201 is at -2.369657 -0.467987 3.315676 ESP Fit Center 1202 is at -2.789657 -0.580526 3.315676 ESP Fit Center 1203 is at -2.369657 -2.147987 3.315676 ESP Fit Center 1204 is at -1.949657 -2.035449 3.315676 ESP Fit Center 1205 is at -1.642196 -1.727987 3.315676 ESP Fit Center 1206 is at -1.181718 -1.307987 3.048692 ESP Fit Center 1207 is at -1.261936 -0.878854 3.048692 ESP Fit Center 1208 is at -1.491759 -0.507678 3.048692 ESP Fit Center 1209 is at -1.840147 -0.244588 3.048692 ESP Fit Center 1210 is at -2.260048 -0.125116 3.048692 ESP Fit Center 1211 is at -2.694752 -0.165397 3.048692 ESP Fit Center 1212 is at -1.840147 -2.371387 3.048692 ESP Fit Center 1213 is at -1.491759 -2.108297 3.048692 ESP Fit Center 1214 is at -1.261936 -1.737121 3.048692 ESP Fit Center 1215 is at -0.914734 -1.307987 2.700753 ESP Fit Center 1216 is at -0.979372 -0.879141 2.700753 ESP Fit Center 1217 is at -1.167543 -0.488400 2.700753 ESP Fit Center 1218 is at -1.462527 -0.170483 2.700753 ESP Fit Center 1219 is at -1.838114 0.046362 2.700753 ESP Fit Center 1220 is at -2.260930 0.142867 2.700753 ESP Fit Center 1221 is at -2.693408 0.110457 2.700753 ESP Fit Center 1222 is at -1.838114 -2.662337 2.700753 ESP Fit Center 1223 is at -1.462527 -2.445492 2.700753 ESP Fit Center 1224 is at -1.167543 -2.127575 2.700753 ESP Fit Center 1225 is at -0.979372 -1.736833 2.700753 ESP Fit Center 1226 is at -0.746902 -1.307987 2.295569 ESP Fit Center 1227 is at -0.802196 -0.887987 2.295569 ESP Fit Center 1228 is at -2.789657 0.259474 2.295569 ESP Fit Center 1229 is at -1.558279 -2.713335 2.295569 ESP Fit Center 1230 is at -1.222196 -2.455449 2.295569 ESP Fit Center 1231 is at -0.964310 -2.119365 2.295569 ESP Fit Center 1232 is at -0.802196 -1.727987 2.295569 ESP Fit Center 1233 is at -0.689657 -1.307987 1.860753 ESP Fit Center 1234 is at -1.469468 -2.726458 1.860753 ESP Fit Center 1235 is at -1.144990 -2.458027 1.860753 ESP Fit Center 1236 is at -0.897462 -2.117334 1.860753 ESP Fit Center 1237 is at -0.742437 -1.725786 1.860753 ESP Fit Center 1238 is at -1.558279 -2.713335 1.425937 ESP Fit Center 1239 is at -1.222196 -2.455449 1.425937 ESP Fit Center 1240 is at -0.964310 -2.119365 1.425937 ESP Fit Center 1241 is at -0.802196 -1.727987 1.425937 ESP Fit Center 1242 is at -1.462527 -2.445492 1.020753 ESP Fit Center 1243 is at -1.167543 -2.127575 1.020753 ESP Fit Center 1244 is at -3.504212 -2.682674 3.334345 ESP Fit Center 1245 is at -3.939028 -2.682674 3.277100 ESP Fit Center 1246 is at -3.721620 -3.059235 3.277100 ESP Fit Center 1247 is at -3.286804 -3.059235 3.277100 ESP Fit Center 1248 is at -4.344212 -2.682674 3.109268 ESP Fit Center 1249 is at -4.231673 -3.102674 3.109268 ESP Fit Center 1250 is at -3.924212 -3.410135 3.109268 ESP Fit Center 1251 is at -3.504212 -3.522674 3.109268 ESP Fit Center 1252 is at -3.084212 -3.410135 3.109268 ESP Fit Center 1253 is at -2.776751 -3.102674 3.109268 ESP Fit Center 1254 is at -4.671924 -2.900957 2.842284 ESP Fit Center 1255 is at -4.514218 -3.308043 2.842284 ESP Fit Center 1256 is at -4.220105 -3.630670 2.842284 ESP Fit Center 1257 is at -3.829307 -3.825264 2.842284 ESP Fit Center 1258 is at -3.394603 -3.865545 2.842284 ESP Fit Center 1259 is at -2.974702 -3.746073 2.842284 ESP Fit Center 1260 is at -2.626314 -3.482983 2.842284 ESP Fit Center 1261 is at -2.396491 -3.111807 2.842284 ESP Fit Center 1262 is at -4.942884 -2.899518 2.494345 ESP Fit Center 1263 is at -4.815052 -3.313941 2.494345 ESP Fit Center 1264 is at -4.570746 -3.672272 2.494345 ESP Fit Center 1265 is at -4.231673 -3.942674 2.494345 ESP Fit Center 1266 is at -3.827963 -4.101118 2.494345 ESP Fit Center 1267 is at -3.395485 -4.133528 2.494345 ESP Fit Center 1268 is at -2.972669 -4.037023 2.494345 ESP Fit Center 1269 is at -2.597082 -3.820178 2.494345 ESP Fit Center 1270 is at -2.302098 -3.502261 2.494345 ESP Fit Center 1271 is at -2.113927 -3.111519 2.494345 ESP Fit Center 1272 is at -5.126967 -2.682674 2.089161 ESP Fit Center 1273 is at -5.071673 -3.102674 2.089161 ESP Fit Center 1274 is at -4.909559 -3.494051 2.089161 ESP Fit Center 1275 is at -4.651673 -3.830135 2.089161 ESP Fit Center 1276 is at -4.315590 -4.088021 2.089161 ESP Fit Center 1277 is at -3.924212 -4.250135 2.089161 ESP Fit Center 1278 is at -3.504212 -4.305429 2.089161 ESP Fit Center 1279 is at -3.084212 -4.250135 2.089161 ESP Fit Center 1280 is at -2.692834 -4.088021 2.089161 ESP Fit Center 1281 is at -2.356751 -3.830135 2.089161 ESP Fit Center 1282 is at -2.098864 -3.494051 2.089161 ESP Fit Center 1283 is at -1.936751 -3.102674 2.089161 ESP Fit Center 1284 is at -5.170965 -2.893233 1.654345 ESP Fit Center 1285 is at -5.066236 -3.301123 1.654345 ESP Fit Center 1286 is at -4.863360 -3.670153 1.654345 ESP Fit Center 1287 is at -4.575084 -3.977136 1.654345 ESP Fit Center 1288 is at -4.219521 -4.202783 1.654345 ESP Fit Center 1289 is at -3.819012 -4.332916 1.654345 ESP Fit Center 1290 is at -3.398724 -4.359358 1.654345 ESP Fit Center 1291 is at -2.985063 -4.280448 1.654345 ESP Fit Center 1292 is at -2.604023 -4.101144 1.654345 ESP Fit Center 1293 is at -2.279545 -3.832713 1.654345 ESP Fit Center 1294 is at -2.032017 -3.492020 1.654345 ESP Fit Center 1295 is at -1.876992 -3.100473 1.654345 ESP Fit Center 1296 is at -5.071673 -3.102674 1.219529 ESP Fit Center 1297 is at -4.909559 -3.494051 1.219529 ESP Fit Center 1298 is at -4.651673 -3.830135 1.219529 ESP Fit Center 1299 is at -4.315590 -4.088021 1.219529 ESP Fit Center 1300 is at -3.924212 -4.250135 1.219529 ESP Fit Center 1301 is at -3.504212 -4.305429 1.219529 ESP Fit Center 1302 is at -3.084212 -4.250135 1.219529 ESP Fit Center 1303 is at -2.692834 -4.088021 1.219529 ESP Fit Center 1304 is at -2.356751 -3.830135 1.219529 ESP Fit Center 1305 is at -2.098864 -3.494051 1.219529 ESP Fit Center 1306 is at -1.936751 -3.102674 1.219529 ESP Fit Center 1307 is at -4.942884 -2.899518 0.814345 ESP Fit Center 1308 is at -4.815052 -3.313941 0.814345 ESP Fit Center 1309 is at -4.570746 -3.672272 0.814345 ESP Fit Center 1310 is at -4.231673 -3.942674 0.814345 ESP Fit Center 1311 is at -3.827963 -4.101118 0.814345 ESP Fit Center 1312 is at -3.395485 -4.133528 0.814345 ESP Fit Center 1313 is at -2.972669 -4.037023 0.814345 ESP Fit Center 1314 is at -2.597082 -3.820178 0.814345 ESP Fit Center 1315 is at -2.302098 -3.502261 0.814345 ESP Fit Center 1316 is at -4.514218 -3.308043 0.466406 ESP Fit Center 1317 is at -4.220105 -3.630670 0.466406 ESP Fit Center 1318 is at -3.829307 -3.825264 0.466406 ESP Fit Center 1319 is at -3.394603 -3.865545 0.466406 ESP Fit Center 1320 is at -2.974702 -3.746073 0.466406 ESP Fit Center 1321 is at -2.626314 -3.482983 0.466406 ESP Fit Center 1322 is at -3.924212 -3.410135 0.199422 ESP Fit Center 1323 is at -3.504212 -3.522674 0.199422 ESP Fit Center 1324 is at 0.656188 2.862525 2.473727 ESP Fit Center 1325 is at 0.247067 2.972149 2.473727 ESP Fit Center 1326 is at -0.162054 2.862525 2.473727 ESP Fit Center 1327 is at -0.461552 2.563028 2.473727 ESP Fit Center 1328 is at 1.165851 2.924858 2.306542 ESP Fit Center 1329 is at -0.671717 2.924858 2.306542 ESP Fit Center 1330 is at -0.879989 2.564121 2.306542 ESP Fit Center 1331 is at -0.952321 2.153906 2.306542 ESP Fit Center 1332 is at 1.569551 2.958127 2.078902 ESP Fit Center 1333 is at -0.953591 3.130714 2.078902 ESP Fit Center 1334 is at -1.172607 2.770558 2.078902 ESP Fit Center 1335 is at -1.286333 2.364667 2.078902 ESP Fit Center 1336 is at -1.286333 1.943145 2.078902 ESP Fit Center 1337 is at 2.051116 2.581474 1.797017 ESP Fit Center 1338 is at 1.903883 2.985991 1.797017 ESP Fit Center 1339 is at -1.301948 3.172709 1.797017 ESP Fit Center 1340 is at -1.495146 2.788020 1.797017 ESP Fit Center 1341 is at -1.594421 2.369145 1.797017 ESP Fit Center 1342 is at -1.594421 1.938667 1.797017 ESP Fit Center 1343 is at 2.356726 2.153906 1.468577 ESP Fit Center 1344 is at 2.313542 2.578578 1.468577 ESP Fit Center 1345 is at 2.185755 2.985863 1.468577 ESP Fit Center 1346 is at 1.978598 3.359088 1.468577 ESP Fit Center 1347 is at -1.597507 3.177728 1.468577 ESP Fit Center 1348 is at -1.765842 2.785461 1.468577 ESP Fit Center 1349 is at 2.554816 2.153906 1.102540 ESP Fit Center 1350 is at 2.515522 2.577954 1.102540 ESP Fit Center 1351 is at 2.398979 2.987561 1.102540 ESP Fit Center 1352 is at 2.209154 3.368779 1.102540 ESP Fit Center 1353 is at -1.715021 3.368779 1.102540 ESP Fit Center 1354 is at 2.652843 2.578109 0.708891 ESP Fit Center 1355 is at 2.542631 2.989423 0.708891 ESP Fit Center 1356 is at 2.362671 3.375351 0.708891 ESP Fit Center 1357 is at 2.722336 2.578334 0.298368 ESP Fit Center 1358 is at 2.615003 2.990551 0.298368 ESP Fit Center 1359 is at 2.439548 3.378700 0.298368 ESP Fit Center 1360 is at 2.201020 3.731613 0.298368 ESP Fit Center 1361 is at 2.439548 3.378700 -0.117832 ESP Fit Center 1362 is at 2.201020 3.731613 -0.117832 ESP Fit Center 1363 is at -1.566049 3.891637 -0.117832 ESP Fit Center 1364 is at 1.817325 4.025268 -0.528356 ESP Fit Center 1365 is at -1.323192 4.025268 -0.528356 ESP Fit Center 1366 is at -1.143662 3.995530 -0.922005 ESP Fit Center 1367 is at 0.979763 4.132244 -1.288042 ESP Fit Center 1368 is at 0.566528 4.239238 -1.288042 ESP Fit Center 1369 is at 0.140214 4.260858 -1.288042 ESP Fit Center 1370 is at -0.281725 4.196219 -1.288042 ESP Fit Center 1371 is at -0.682015 4.047968 -1.288042 ESP Fit Center 1372 is at -1.044268 3.822174 -1.288042 ESP Fit Center 1373 is at 0.569015 3.979764 -1.616482 ESP Fit Center 1374 is at 0.139265 4.004794 -1.616482 ESP Fit Center 1375 is at -0.284673 3.930042 -1.616482 ESP Fit Center 1376 is at -0.679945 3.759538 -1.616482 ESP Fit Center 1377 is at -1.025242 3.502475 -1.616482 ESP Fit Center 1378 is at 0.141440 3.698114 -1.898366 ESP Fit Center 1379 is at -0.271265 3.612353 -1.898366 ESP Fit Center 1380 is at -0.645528 3.418425 -1.898366 ESP Fit Center 1381 is at -0.953591 3.130714 -1.898366 ESP Fit Center 1382 is at 0.038795 3.335072 -2.126006 ESP Fit Center 1383 is at -0.352627 3.192606 -2.126006 ESP Fit Center 1384 is at -0.671717 2.924858 -2.126006 ESP Fit Center 1385 is at -0.879989 2.564121 -2.126006 ESP Fit Center 1386 is at -0.671717 1.382955 -2.126006 ESP Fit Center 1387 is at -0.352627 1.115206 -2.126006 ESP Fit Center 1388 is at -0.162054 2.862525 -2.293192 ESP Fit Center 1389 is at -0.461552 2.563028 -2.293192 ESP Fit Center 1390 is at -0.571176 2.153906 -2.293192 ESP Fit Center 1391 is at -0.461552 1.744785 -2.293192 ESP Fit Center 1392 is at -0.162054 1.445287 -2.293192 ESP Fit Center 1393 is at 0.242770 3.447614 2.468206 ESP Fit Center 1394 is at 0.650277 3.447614 2.425376 ESP Fit Center 1395 is at 0.446524 3.800525 2.425376 ESP Fit Center 1396 is at 0.039017 3.800525 2.425376 ESP Fit Center 1397 is at -0.164737 3.447614 2.425376 ESP Fit Center 1398 is at 0.039017 3.094703 2.425376 ESP Fit Center 1399 is at 0.446524 3.094703 2.425376 ESP Fit Center 1400 is at 1.039974 3.447614 2.298756 ESP Fit Center 1401 is at 0.933169 3.846216 2.298756 ESP Fit Center 1402 is at 0.641372 4.138013 2.298756 ESP Fit Center 1403 is at 0.242770 4.244818 2.298756 ESP Fit Center 1404 is at -0.155832 4.138013 2.298756 ESP Fit Center 1405 is at -0.447629 3.846216 2.298756 ESP Fit Center 1406 is at -0.554434 3.447614 2.298756 ESP Fit Center 1407 is at 1.394829 3.447614 2.093880 ESP Fit Center 1408 is at 1.317033 3.863786 2.093880 ESP Fit Center 1409 is at 1.094152 4.223751 2.093880 ESP Fit Center 1410 is at 0.756287 4.478895 2.093880 ESP Fit Center 1411 is at 0.349069 4.594759 2.093880 ESP Fit Center 1412 is at -0.072506 4.555694 2.093880 ESP Fit Center 1413 is at -0.451501 4.366977 2.093880 ESP Fit Center 1414 is at -0.736730 4.054095 2.093880 ESP Fit Center 1415 is at -0.889673 3.659304 2.093880 ESP Fit Center 1416 is at -0.889673 3.235924 2.093880 ESP Fit Center 1417 is at 1.699334 3.447614 1.819702 ESP Fit Center 1418 is at 1.640333 3.857975 1.819702 ESP Fit Center 1419 is at 1.468110 4.235092 1.819702 ESP Fit Center 1420 is at 1.196617 4.548412 1.819702 ESP Fit Center 1421 is at 0.847849 4.772551 1.819702 ESP Fit Center 1422 is at 0.450061 4.889352 1.819702 ESP Fit Center 1423 is at 0.035479 4.889352 1.819702 ESP Fit Center 1424 is at -0.362308 4.772551 1.819702 ESP Fit Center 1425 is at -0.711076 4.548412 1.819702 ESP Fit Center 1426 is at -0.982569 4.235092 1.819702 ESP Fit Center 1427 is at -1.154793 3.857975 1.819702 ESP Fit Center 1428 is at -1.213794 3.447614 1.819702 ESP Fit Center 1429 is at 1.940180 3.447614 1.488206 ESP Fit Center 1430 is at 1.886853 3.869743 1.488206 ESP Fit Center 1431 is at 1.730222 4.265347 1.488206 ESP Fit Center 1432 is at 1.480129 4.609571 1.488206 ESP Fit Center 1433 is at 1.152288 4.880784 1.488206 ESP Fit Center 1434 is at 0.767299 5.061947 1.488206 ESP Fit Center 1435 is at 0.349351 5.141674 1.488206 ESP Fit Center 1436 is at -0.075293 5.114958 1.488206 ESP Fit Center 1437 is at -0.479952 4.983476 1.488206 ESP Fit Center 1438 is at -0.839200 4.755491 1.488206 ESP Fit Center 1439 is at -1.130463 4.445326 1.488206 ESP Fit Center 1440 is at -1.335442 4.072472 1.488206 ESP Fit Center 1441 is at -1.441255 3.660356 1.488206 ESP Fit Center 1442 is at 2.060105 3.862409 1.113880 ESP Fit Center 1443 is at 1.922240 4.256404 1.113880 ESP Fit Center 1444 is at 1.700159 4.609843 1.113880 ESP Fit Center 1445 is at 1.404999 4.905003 1.113880 ESP Fit Center 1446 is at 1.051560 5.127084 1.113880 ESP Fit Center 1447 is at 0.657565 5.264949 1.113880 ESP Fit Center 1448 is at 0.242770 5.311685 1.113880 ESP Fit Center 1449 is at -0.172025 5.264949 1.113880 ESP Fit Center 1450 is at -0.566020 5.127084 1.113880 ESP Fit Center 1451 is at -0.919459 4.905003 1.113880 ESP Fit Center 1452 is at -1.214619 4.609843 1.113880 ESP Fit Center 1453 is at -1.436700 4.256404 1.113880 ESP Fit Center 1454 is at -1.574564 3.862409 1.113880 ESP Fit Center 1455 is at 2.146460 3.866648 0.713082 ESP Fit Center 1456 is at 2.011873 4.266088 0.713082 ESP Fit Center 1457 is at 1.794565 4.627258 0.713082 ESP Fit Center 1458 is at 1.504696 4.933268 0.713082 ESP Fit Center 1459 is at 1.155821 5.169811 0.713082 ESP Fit Center 1460 is at 0.764253 5.325826 0.713082 ESP Fit Center 1461 is at 0.348301 5.394018 0.713082 ESP Fit Center 1462 is at -0.072585 5.371198 0.713082 ESP Fit Center 1463 is at -0.478726 5.258434 0.713082 ESP Fit Center 1464 is at -0.851131 5.060997 0.713082 ESP Fit Center 1465 is at -1.172386 4.788121 0.713082 ESP Fit Center 1466 is at -1.427470 4.452564 0.713082 ESP Fit Center 1467 is at -1.604455 4.070017 0.713082 ESP Fit Center 1468 is at -1.695066 3.658366 0.713082 ESP Fit Center 1469 is at 2.146460 3.866648 0.303331 ESP Fit Center 1470 is at 2.011873 4.266088 0.303331 ESP Fit Center 1471 is at 1.794565 4.627258 0.303331 ESP Fit Center 1472 is at 1.504696 4.933268 0.303331 ESP Fit Center 1473 is at 1.155821 5.169811 0.303331 ESP Fit Center 1474 is at 0.764253 5.325826 0.303331 ESP Fit Center 1475 is at 0.348301 5.394018 0.303331 ESP Fit Center 1476 is at -0.072585 5.371198 0.303331 ESP Fit Center 1477 is at -0.478726 5.258434 0.303331 ESP Fit Center 1478 is at -0.851131 5.060997 0.303331 ESP Fit Center 1479 is at -1.172386 4.788121 0.303331 ESP Fit Center 1480 is at -1.427470 4.452564 0.303331 ESP Fit Center 1481 is at -1.604455 4.070017 0.303331 ESP Fit Center 1482 is at 1.922240 4.256404 -0.097467 ESP Fit Center 1483 is at 1.700159 4.609843 -0.097467 ESP Fit Center 1484 is at 1.404999 4.905003 -0.097467 ESP Fit Center 1485 is at 1.051560 5.127084 -0.097467 ESP Fit Center 1486 is at 0.657565 5.264949 -0.097467 ESP Fit Center 1487 is at 0.242770 5.311685 -0.097467 ESP Fit Center 1488 is at -0.172025 5.264949 -0.097467 ESP Fit Center 1489 is at -0.566020 5.127084 -0.097467 ESP Fit Center 1490 is at -0.919459 4.905003 -0.097467 ESP Fit Center 1491 is at -1.214619 4.609843 -0.097467 ESP Fit Center 1492 is at -1.436700 4.256404 -0.097467 ESP Fit Center 1493 is at 1.730222 4.265347 -0.471794 ESP Fit Center 1494 is at 1.480129 4.609571 -0.471794 ESP Fit Center 1495 is at 1.152288 4.880784 -0.471794 ESP Fit Center 1496 is at 0.767299 5.061947 -0.471794 ESP Fit Center 1497 is at 0.349351 5.141674 -0.471794 ESP Fit Center 1498 is at -0.075293 5.114958 -0.471794 ESP Fit Center 1499 is at -0.479952 4.983476 -0.471794 ESP Fit Center 1500 is at -0.839200 4.755491 -0.471794 ESP Fit Center 1501 is at -1.130463 4.445326 -0.471794 ESP Fit Center 1502 is at -1.335442 4.072472 -0.471794 ESP Fit Center 1503 is at 1.468110 4.235092 -0.803290 ESP Fit Center 1504 is at 1.196617 4.548412 -0.803290 ESP Fit Center 1505 is at 0.847849 4.772551 -0.803290 ESP Fit Center 1506 is at 0.450061 4.889352 -0.803290 ESP Fit Center 1507 is at 0.035479 4.889352 -0.803290 ESP Fit Center 1508 is at -0.362308 4.772551 -0.803290 ESP Fit Center 1509 is at -0.711076 4.548412 -0.803290 ESP Fit Center 1510 is at -0.982569 4.235092 -0.803290 ESP Fit Center 1511 is at 1.094152 4.223751 -1.077467 ESP Fit Center 1512 is at 0.756287 4.478895 -1.077467 ESP Fit Center 1513 is at 0.349069 4.594759 -1.077467 ESP Fit Center 1514 is at -0.072506 4.555694 -1.077467 ESP Fit Center 1515 is at -0.451501 4.366977 -1.077467 ESP Fit Center 1516 is at 2.925675 2.525355 -0.120945 ESP Fit Center 1517 is at 2.769044 2.920960 -0.120945 ESP Fit Center 1518 is at 2.518951 3.265183 -0.120945 ESP Fit Center 1519 is at 3.098927 2.518021 -0.495271 ESP Fit Center 1520 is at 2.961062 2.912016 -0.495271 ESP Fit Center 1521 is at 2.738981 3.265455 -0.495271 ESP Fit Center 1522 is at 2.443821 3.560615 -0.495271 ESP Fit Center 1523 is at 2.090382 3.782696 -0.495271 ESP Fit Center 1524 is at 3.230855 2.103226 -0.896069 ESP Fit Center 1525 is at 3.185282 2.522260 -0.896069 ESP Fit Center 1526 is at 3.050695 2.921701 -0.896069 ESP Fit Center 1527 is at 2.833387 3.282870 -0.896069 ESP Fit Center 1528 is at 2.543518 3.588880 -0.896069 ESP Fit Center 1529 is at 2.194643 3.825424 -0.896069 ESP Fit Center 1530 is at 1.803075 3.981439 -0.896069 ESP Fit Center 1531 is at 3.230855 2.103226 -1.305821 ESP Fit Center 1532 is at 3.185282 2.522260 -1.305821 ESP Fit Center 1533 is at 3.050695 2.921701 -1.305821 ESP Fit Center 1534 is at 2.833387 3.282870 -1.305821 ESP Fit Center 1535 is at 2.543518 3.588880 -1.305821 ESP Fit Center 1536 is at 2.194643 3.825424 -1.305821 ESP Fit Center 1537 is at 1.803075 3.981439 -1.305821 ESP Fit Center 1538 is at 1.387123 4.049630 -1.305821 ESP Fit Center 1539 is at 3.145663 2.103226 -1.706618 ESP Fit Center 1540 is at 3.098927 2.518021 -1.706618 ESP Fit Center 1541 is at 2.961062 2.912016 -1.706618 ESP Fit Center 1542 is at 2.738981 3.265455 -1.706618 ESP Fit Center 1543 is at 2.443821 3.560615 -1.706618 ESP Fit Center 1544 is at 2.090382 3.782696 -1.706618 ESP Fit Center 1545 is at 1.696387 3.920561 -1.706618 ESP Fit Center 1546 is at 1.281592 3.967297 -1.706618 ESP Fit Center 1547 is at 0.866797 3.920561 -1.706618 ESP Fit Center 1548 is at 2.979002 2.103226 -2.080945 ESP Fit Center 1549 is at 2.925675 2.525355 -2.080945 ESP Fit Center 1550 is at 2.769044 2.920960 -2.080945 ESP Fit Center 1551 is at 2.518951 3.265183 -2.080945 ESP Fit Center 1552 is at 2.191110 3.536397 -2.080945 ESP Fit Center 1553 is at 1.806121 3.717559 -2.080945 ESP Fit Center 1554 is at 1.388173 3.797287 -2.080945 ESP Fit Center 1555 is at 0.963529 3.770570 -2.080945 ESP Fit Center 1556 is at 0.558870 3.639089 -2.080945 ESP Fit Center 1557 is at 2.738156 2.103226 -2.412441 ESP Fit Center 1558 is at 2.679155 2.513588 -2.412441 ESP Fit Center 1559 is at 2.506932 2.890704 -2.412441 ESP Fit Center 1560 is at 2.235439 3.204024 -2.412441 ESP Fit Center 1561 is at 1.886671 3.428163 -2.412441 ESP Fit Center 1562 is at 1.488883 3.544964 -2.412441 ESP Fit Center 1563 is at 1.074301 3.544964 -2.412441 ESP Fit Center 1564 is at 0.676514 3.428163 -2.412441 ESP Fit Center 1565 is at 0.327746 3.204024 -2.412441 ESP Fit Center 1566 is at 0.056253 2.890704 -2.412441 ESP Fit Center 1567 is at -0.115971 2.513588 -2.412441 ESP Fit Center 1568 is at -0.174972 2.103226 -2.412441 ESP Fit Center 1569 is at -0.115971 1.692865 -2.412441 ESP Fit Center 1570 is at 0.056253 1.315748 -2.412441 ESP Fit Center 1571 is at 2.679155 1.692865 -2.412441 ESP Fit Center 1572 is at 2.433651 2.103226 -2.686618 ESP Fit Center 1573 is at 2.355855 2.519398 -2.686618 ESP Fit Center 1574 is at 2.132974 2.879363 -2.686618 ESP Fit Center 1575 is at 1.795109 3.134507 -2.686618 ESP Fit Center 1576 is at 1.387891 3.250371 -2.686618 ESP Fit Center 1577 is at 0.966316 3.211306 -2.686618 ESP Fit Center 1578 is at 0.587321 3.022589 -2.686618 ESP Fit Center 1579 is at 0.302092 2.709707 -2.686618 ESP Fit Center 1580 is at 0.149149 2.314917 -2.686618 ESP Fit Center 1581 is at 0.149149 1.891536 -2.686618 ESP Fit Center 1582 is at 0.302092 1.496745 -2.686618 ESP Fit Center 1583 is at 0.587321 1.183863 -2.686618 ESP Fit Center 1584 is at 2.355855 1.687055 -2.686618 ESP Fit Center 1585 is at 2.078796 2.103226 -2.891494 ESP Fit Center 1586 is at 1.971991 2.501828 -2.891494 ESP Fit Center 1587 is at 1.680194 2.793625 -2.891494 ESP Fit Center 1588 is at 1.281592 2.900430 -2.891494 ESP Fit Center 1589 is at 0.882990 2.793625 -2.891494 ESP Fit Center 1590 is at 0.591193 2.501828 -2.891494 ESP Fit Center 1591 is at 0.484388 2.103226 -2.891494 ESP Fit Center 1592 is at 0.591193 1.704624 -2.891494 ESP Fit Center 1593 is at 0.882990 1.412827 -2.891494 ESP Fit Center 1594 is at 1.281592 1.306022 -2.891494 ESP Fit Center 1595 is at 1.680194 1.412827 -2.891494 ESP Fit Center 1596 is at 1.971991 1.704624 -2.891494 ESP Fit Center 1597 is at 1.689099 2.103226 -3.018114 ESP Fit Center 1598 is at 1.485346 2.456138 -3.018114 ESP Fit Center 1599 is at 1.077839 2.456138 -3.018114 ESP Fit Center 1600 is at 0.874085 2.103226 -3.018114 ESP Fit Center 1601 is at 1.077839 1.750315 -3.018114 ESP Fit Center 1602 is at 1.485346 1.750315 -3.018114 ESP Fit Center 1603 is at 1.281592 2.103226 -3.060945 ESP Fit Center 1604 is at 0.567288 1.259244 3.262545 ESP Fit Center 1605 is at 0.974795 1.259244 3.219715 ESP Fit Center 1606 is at 0.771042 1.612155 3.219715 ESP Fit Center 1607 is at 0.363535 1.612155 3.219715 ESP Fit Center 1608 is at 0.159781 1.259244 3.219715 ESP Fit Center 1609 is at 0.363535 0.906332 3.219715 ESP Fit Center 1610 is at 0.771042 0.906332 3.219715 ESP Fit Center 1611 is at 1.364492 1.259244 3.093095 ESP Fit Center 1612 is at 1.257687 1.657846 3.093095 ESP Fit Center 1613 is at 0.965890 1.949642 3.093095 ESP Fit Center 1614 is at 0.567288 2.056448 3.093095 ESP Fit Center 1615 is at 0.168686 1.949642 3.093095 ESP Fit Center 1616 is at -0.123111 1.657846 3.093095 ESP Fit Center 1617 is at -0.229916 1.259244 3.093095 ESP Fit Center 1618 is at -0.123111 0.860642 3.093095 ESP Fit Center 1619 is at 0.168686 0.568845 3.093095 ESP Fit Center 1620 is at 0.567288 0.462040 3.093095 ESP Fit Center 1621 is at 0.965890 0.568845 3.093095 ESP Fit Center 1622 is at 1.257687 0.860642 3.093095 ESP Fit Center 1623 is at 1.719347 1.259244 2.888219 ESP Fit Center 1624 is at 1.641551 1.675415 2.888219 ESP Fit Center 1625 is at 1.418670 2.035381 2.888219 ESP Fit Center 1626 is at 1.080805 2.290525 2.888219 ESP Fit Center 1627 is at 0.673587 2.406388 2.888219 ESP Fit Center 1628 is at 0.252012 2.367324 2.888219 ESP Fit Center 1629 is at -0.126983 2.178607 2.888219 ESP Fit Center 1630 is at -0.412212 1.865725 2.888219 ESP Fit Center 1631 is at -0.565155 1.470934 2.888219 ESP Fit Center 1632 is at -0.565155 1.047553 2.888219 ESP Fit Center 1633 is at -0.412212 0.652763 2.888219 ESP Fit Center 1634 is at -0.126983 0.339881 2.888219 ESP Fit Center 1635 is at 0.252012 0.151164 2.888219 ESP Fit Center 1636 is at 0.673587 0.112099 2.888219 ESP Fit Center 1637 is at 1.080805 0.227963 2.888219 ESP Fit Center 1638 is at 1.418670 0.483107 2.888219 ESP Fit Center 1639 is at 1.641551 0.843072 2.888219 ESP Fit Center 1640 is at 2.023852 1.259244 2.614041 ESP Fit Center 1641 is at 1.964851 1.669605 2.614041 ESP Fit Center 1642 is at 1.792628 2.046722 2.614041 ESP Fit Center 1643 is at 1.521135 2.360041 2.614041 ESP Fit Center 1644 is at 1.172367 2.584181 2.614041 ESP Fit Center 1645 is at 0.774579 2.700982 2.614041 ESP Fit Center 1646 is at 0.359997 2.700982 2.614041 ESP Fit Center 1647 is at -0.037790 2.584181 2.614041 ESP Fit Center 1648 is at -0.386558 2.360041 2.614041 ESP Fit Center 1649 is at -0.658051 2.046722 2.614041 ESP Fit Center 1650 is at -0.830275 1.669605 2.614041 ESP Fit Center 1651 is at -0.889276 1.259244 2.614041 ESP Fit Center 1652 is at -0.830275 0.848882 2.614041 ESP Fit Center 1653 is at -0.658051 0.471766 2.614041 ESP Fit Center 1654 is at -0.386558 0.158446 2.614041 ESP Fit Center 1655 is at -0.037790 -0.065693 2.614041 ESP Fit Center 1656 is at 0.359997 -0.182494 2.614041 ESP Fit Center 1657 is at 0.774579 -0.182494 2.614041 ESP Fit Center 1658 is at 1.172367 -0.065693 2.614041 ESP Fit Center 1659 is at 1.521135 0.158446 2.614041 ESP Fit Center 1660 is at 1.792628 0.471766 2.614041 ESP Fit Center 1661 is at 1.964851 0.848882 2.614041 ESP Fit Center 1662 is at 2.264698 1.259244 2.282545 ESP Fit Center 1663 is at 2.211371 1.681372 2.282545 ESP Fit Center 1664 is at 2.054740 2.076977 2.282545 ESP Fit Center 1665 is at 1.804647 2.421201 2.282545 ESP Fit Center 1666 is at 1.476806 2.692414 2.282545 ESP Fit Center 1667 is at -1.010924 1.884102 2.282545 ESP Fit Center 1668 is at -1.116737 1.471986 2.282545 ESP Fit Center 1669 is at -0.514682 -0.048633 2.282545 ESP Fit Center 1670 is at -0.155434 -0.276619 2.282545 ESP Fit Center 1671 is at 0.249225 -0.408100 2.282545 ESP Fit Center 1672 is at 0.673869 -0.434817 2.282545 ESP Fit Center 1673 is at 1.091817 -0.355089 2.282545 ESP Fit Center 1674 is at 2.054740 0.441510 2.282545 ESP Fit Center 1675 is at 2.211371 0.837115 2.282545 ESP Fit Center 1676 is at 2.431359 1.259244 1.908219 ESP Fit Center 1677 is at 2.384623 1.674038 1.908219 ESP Fit Center 1678 is at 2.246758 2.068034 1.908219 ESP Fit Center 1679 is at 2.024677 2.421473 1.908219 ESP Fit Center 1680 is at -0.241502 -0.420226 1.908219 ESP Fit Center 1681 is at 2.336391 2.077718 1.507421 ESP Fit Center 1682 is at 3.228862 1.166674 -1.656925 ESP Fit Center 1683 is at 3.173568 1.586674 -1.656925 ESP Fit Center 1684 is at 3.061029 1.166674 -2.062109 ESP Fit Center 1685 is at 2.996391 1.595520 -2.062109 ESP Fit Center 1686 is at 2.513236 0.029169 -2.062109 ESP Fit Center 1687 is at 2.808220 0.347087 -2.062109 ESP Fit Center 1688 is at 2.996391 0.737828 -2.062109 ESP Fit Center 1689 is at 2.794046 1.166674 -2.410048 ESP Fit Center 1690 is at 2.713827 1.595807 -2.410048 ESP Fit Center 1691 is at 2.135616 0.103274 -2.410048 ESP Fit Center 1692 is at 2.484004 0.366364 -2.410048 ESP Fit Center 1693 is at 2.713827 0.737540 -2.410048 ESP Fit Center 1694 is at 2.446106 1.166674 -2.677032 ESP Fit Center 1695 is at 2.333568 1.586674 -2.677032 ESP Fit Center 1696 is at 1.606106 0.326674 -2.677032 ESP Fit Center 1697 is at 2.026106 0.439212 -2.677032 ESP Fit Center 1698 is at 2.333568 0.746674 -2.677032 ESP Fit Center 1699 is at 2.040922 1.166674 -2.844864 ESP Fit Center 1700 is at 1.171290 1.166674 -2.844864 ESP Fit Center 1701 is at 1.388698 0.790112 -2.844864 ESP Fit Center 1702 is at 1.823514 0.790112 -2.844864 ESP Fit Center 1703 is at 1.606106 1.166674 -2.902109 ESP Fit Center 1704 is at 1.946356 -0.462552 2.992977 ESP Fit Center 1705 is at 1.649367 -0.759541 2.992977 ESP Fit Center 1706 is at 2.559803 0.012983 2.849378 ESP Fit Center 1707 is at 2.144299 0.012983 2.849378 ESP Fit Center 1708 is at 1.753853 -0.129128 2.849378 ESP Fit Center 1709 is at 1.435559 -0.396208 2.849378 ESP Fit Center 1710 is at 1.227807 -0.756045 2.849378 ESP Fit Center 1711 is at 1.155656 -1.165236 2.849378 ESP Fit Center 1712 is at 1.227807 -1.574428 2.849378 ESP Fit Center 1713 is at 3.068393 0.217241 2.652448 ESP Fit Center 1714 is at 2.668841 0.359242 2.652448 ESP Fit Center 1715 is at 2.245794 0.388179 2.652448 ESP Fit Center 1716 is at 0.923911 -0.544908 2.652448 ESP Fit Center 1717 is at 0.809508 -0.953219 2.652448 ESP Fit Center 1718 is at 0.809508 -1.377254 2.652448 ESP Fit Center 1719 is at 0.923911 -1.785565 2.652448 ESP Fit Center 1720 is at 1.144233 -2.147869 2.652448 ESP Fit Center 1721 is at 3.527952 0.309297 2.406196 ESP Fit Center 1722 is at 3.170355 0.533990 2.406196 ESP Fit Center 1723 is at 2.771725 0.673477 2.406196 ESP Fit Center 1724 is at 0.513338 -0.745562 2.406196 ESP Fit Center 1725 is at 0.652825 -1.983541 2.406196 ESP Fit Center 1726 is at 0.877518 -2.341137 2.406196 ESP Fit Center 1727 is at 4.183089 0.011500 2.115637 ESP Fit Center 1728 is at 3.927301 0.336761 2.115637 ESP Fit Center 1729 is at 0.926708 -2.810170 2.115637 ESP Fit Center 1730 is at 1.263772 -3.050191 2.115637 ESP Fit Center 1731 is at 4.467198 0.016356 1.786683 ESP Fit Center 1732 is at 4.237084 0.356821 1.786683 ESP Fit Center 1733 is at 0.911368 -3.113169 1.786683 ESP Fit Center 1734 is at 1.261293 -3.328626 1.786683 ESP Fit Center 1735 is at 4.843572 -0.355692 1.426033 ESP Fit Center 1736 is at 4.686256 0.024101 1.426033 ESP Fit Center 1737 is at 0.812206 -3.284651 1.426033 ESP Fit Center 1738 is at 1.162714 -3.499442 1.426033 ESP Fit Center 1739 is at 1.542507 -3.656757 1.426033 ESP Fit Center 1740 is at 1.942233 -3.752723 1.426033 ESP Fit Center 1741 is at 5.115391 -1.165236 1.041027 ESP Fit Center 1742 is at 5.084526 -0.753382 1.041027 ESP Fit Center 1743 is at 4.992623 -0.350728 1.041027 ESP Fit Center 1744 is at 4.841734 0.033732 1.041027 ESP Fit Center 1745 is at 0.970381 -3.558359 1.041027 ESP Fit Center 1746 is at 1.342490 -3.737557 1.041027 ESP Fit Center 1747 is at 1.737150 -3.859293 1.041027 ESP Fit Center 1748 is at 2.145546 -3.920849 1.041027 ESP Fit Center 1749 is at 5.202737 -1.165236 0.639504 ESP Fit Center 1750 is at 5.172358 -0.750173 0.639504 ESP Fit Center 1751 is at 5.081869 -0.343956 0.639504 ESP Fit Center 1752 is at 4.933199 0.044756 0.639504 ESP Fit Center 1753 is at 1.048597 -3.700471 0.639504 ESP Fit Center 1754 is at 1.431620 -3.863239 0.639504 ESP Fit Center 1755 is at 1.834261 -3.968503 0.639504 ESP Fit Center 1756 is at 2.247938 -4.014020 0.639504 ESP Fit Center 1757 is at 2.663834 -3.998821 0.639504 ESP Fit Center 1758 is at 3.073085 -3.923228 0.639504 ESP Fit Center 1759 is at 5.081869 -1.986516 0.639504 ESP Fit Center 1760 is at 5.172358 -1.580299 0.639504 ESP Fit Center 1761 is at 5.232051 -1.165236 0.229638 ESP Fit Center 1762 is at 5.202737 -0.755370 0.229638 ESP Fit Center 1763 is at 5.115391 -0.353847 0.229638 ESP Fit Center 1764 is at 4.971791 0.031159 0.229638 ESP Fit Center 1765 is at 0.795005 -3.588046 0.229638 ESP Fit Center 1766 is at 1.155656 -3.784976 0.229638 ESP Fit Center 1767 is at 1.540661 -3.928576 0.229638 ESP Fit Center 1768 is at 4.528610 -3.051235 0.229638 ESP Fit Center 1769 is at 4.774861 -2.722282 0.229638 ESP Fit Center 1770 is at 4.971791 -2.361632 0.229638 ESP Fit Center 1771 is at 5.115391 -1.976626 0.229638 ESP Fit Center 1772 is at 5.202737 -1.575103 0.229638 ESP Fit Center 1773 is at 5.202737 -1.165236 -0.180229 ESP Fit Center 1774 is at 5.172358 -0.750173 -0.180229 ESP Fit Center 1775 is at 5.081869 -0.343956 -0.180229 ESP Fit Center 1776 is at 4.933199 0.044756 -0.180229 ESP Fit Center 1777 is at 1.048597 -3.700471 -0.180229 ESP Fit Center 1778 is at 1.431620 -3.863239 -0.180229 ESP Fit Center 1779 is at 5.172358 -1.580299 -0.180229 ESP Fit Center 1780 is at 5.084526 -0.753382 -0.581752 ESP Fit Center 1781 is at 4.992623 -0.350728 -0.581752 ESP Fit Center 1782 is at 4.841734 0.033732 -0.581752 ESP Fit Center 1783 is at 0.970381 -3.558359 -0.581752 ESP Fit Center 1784 is at 4.843572 -0.355692 -0.966758 ESP Fit Center 1785 is at 4.686256 0.024101 -0.966758 ESP Fit Center 1786 is at 4.467198 0.016356 -1.327408 ESP Fit Center 1787 is at 4.183089 0.011500 -1.656361 ESP Fit Center 1788 is at 3.826584 0.010665 -1.946921 ESP Fit Center 1789 is at 3.527952 0.309297 -1.946921 ESP Fit Center 1790 is at 3.068393 0.217241 -2.193173 ESP Fit Center 1791 is at 2.352051 -0.353847 -2.533702 ESP Fit Center 1792 is at 2.931828 -1.741171 3.600053 ESP Fit Center 1793 is at 3.343427 -1.741171 3.561913 ESP Fit Center 1794 is at 3.137627 -1.384716 3.561913 ESP Fit Center 1795 is at 2.726028 -1.384716 3.561913 ESP Fit Center 1796 is at 2.520229 -1.741171 3.561913 ESP Fit Center 1797 is at 2.726028 -2.097626 3.561913 ESP Fit Center 1798 is at 3.137627 -2.097626 3.561913 ESP Fit Center 1799 is at 3.741009 -1.741171 3.448791 ESP Fit Center 1800 is at 3.632600 -1.336580 3.448791 ESP Fit Center 1801 is at 3.336419 -1.040400 3.448791 ESP Fit Center 1802 is at 2.931828 -0.931990 3.448791 ESP Fit Center 1803 is at 2.527237 -1.040400 3.448791 ESP Fit Center 1804 is at 2.231056 -1.336580 3.448791 ESP Fit Center 1805 is at 2.122647 -1.741171 3.448791 ESP Fit Center 1806 is at 2.231056 -2.145762 3.448791 ESP Fit Center 1807 is at 2.527237 -2.441943 3.448791 ESP Fit Center 1808 is at 2.931828 -2.550352 3.448791 ESP Fit Center 1809 is at 3.336419 -2.441943 3.448791 ESP Fit Center 1810 is at 3.632600 -2.145762 3.448791 ESP Fit Center 1811 is at 4.111036 -1.741171 3.264540 ESP Fit Center 1812 is at 4.031407 -1.315192 3.264540 ESP Fit Center 1813 is at 3.803273 -0.946744 3.264540 ESP Fit Center 1814 is at 3.457446 -0.685587 3.264540 ESP Fit Center 1815 is at 3.040632 -0.566993 3.264540 ESP Fit Center 1816 is at 2.609122 -0.606979 3.264540 ESP Fit Center 1817 is at 2.221196 -0.800143 3.264540 ESP Fit Center 1818 is at 1.929245 -1.120398 3.264540 ESP Fit Center 1819 is at 1.772698 -1.524492 3.264540 ESP Fit Center 1820 is at 1.772698 -1.957850 3.264540 ESP Fit Center 1821 is at 1.929245 -2.361944 3.264540 ESP Fit Center 1822 is at 2.221196 -2.682199 3.264540 ESP Fit Center 1823 is at 2.609122 -2.875364 3.264540 ESP Fit Center 1824 is at 3.040632 -2.915349 3.264540 ESP Fit Center 1825 is at 3.457446 -2.796755 3.264540 ESP Fit Center 1826 is at 3.803273 -2.535598 3.264540 ESP Fit Center 1827 is at 4.031407 -2.167150 3.264540 ESP Fit Center 1828 is at 4.440906 -1.741171 3.015433 ESP Fit Center 1829 is at 4.379778 -1.316015 3.015433 ESP Fit Center 1830 is at 4.201345 -0.925302 3.015433 ESP Fit Center 1831 is at 3.920064 -0.600686 3.015433 ESP Fit Center 1832 is at 3.558722 -0.368465 3.015433 ESP Fit Center 1833 is at 3.146592 -0.247453 3.015433 ESP Fit Center 1834 is at 2.717064 -0.247453 3.015433 ESP Fit Center 1835 is at 2.304934 -0.368465 3.015433 ESP Fit Center 1836 is at 1.483878 -1.316015 3.015433 ESP Fit Center 1837 is at 1.422750 -1.741171 3.015433 ESP Fit Center 1838 is at 1.483878 -2.166328 3.015433 ESP Fit Center 1839 is at 1.662311 -2.557040 3.015433 ESP Fit Center 1840 is at 1.943592 -2.881656 3.015433 ESP Fit Center 1841 is at 2.304934 -3.113877 3.015433 ESP Fit Center 1842 is at 2.717064 -3.234889 3.015433 ESP Fit Center 1843 is at 3.146592 -3.234889 3.015433 ESP Fit Center 1844 is at 3.558722 -3.113877 3.015433 ESP Fit Center 1845 is at 3.920064 -2.881656 3.015433 ESP Fit Center 1846 is at 4.201345 -2.557040 3.015433 ESP Fit Center 1847 is at 4.379778 -2.166328 3.015433 ESP Fit Center 1848 is at 4.719387 -1.741171 2.709955 ESP Fit Center 1849 is at 4.671203 -1.328932 2.709955 ESP Fit Center 1850 is at 4.529249 -0.938916 2.709955 ESP Fit Center 1851 is at 4.301177 -0.592151 2.709955 ESP Fit Center 1852 is at 3.999284 -0.307329 2.709955 ESP Fit Center 1853 is at 3.639844 -0.099806 2.709955 ESP Fit Center 1854 is at 3.242234 0.019230 2.709955 ESP Fit Center 1855 is at 1.252072 -2.352552 2.709955 ESP Fit Center 1856 is at 1.438345 -2.723451 2.709955 ESP Fit Center 1857 is at 1.705131 -3.041394 2.709955 ESP Fit Center 1858 is at 2.038049 -3.289242 2.709955 ESP Fit Center 1859 is at 2.419150 -3.453633 2.709955 ESP Fit Center 1860 is at 2.827891 -3.525705 2.709955 ESP Fit Center 1861 is at 3.242234 -3.501573 2.709955 ESP Fit Center 1862 is at 3.639844 -3.382536 2.709955 ESP Fit Center 1863 is at 3.999284 -3.175013 2.709955 ESP Fit Center 1864 is at 4.301177 -2.890192 2.709955 ESP Fit Center 1865 is at 4.529249 -2.543426 2.709955 ESP Fit Center 1866 is at 4.671203 -2.153410 2.709955 ESP Fit Center 1867 is at 4.936994 -1.741171 2.358507 ESP Fit Center 1868 is at 4.893176 -1.324274 2.358507 ESP Fit Center 1869 is at 4.763638 -0.925597 2.358507 ESP Fit Center 1870 is at 4.554041 -0.562564 2.358507 ESP Fit Center 1871 is at 4.273546 -0.251043 2.358507 ESP Fit Center 1872 is at 3.934411 -0.004647 2.358507 ESP Fit Center 1873 is at 1.309615 -2.919778 2.358507 ESP Fit Center 1874 is at 1.590110 -3.231300 2.358507 ESP Fit Center 1875 is at 1.929245 -3.477696 2.358507 ESP Fit Center 1876 is at 2.312198 -3.648197 2.358507 ESP Fit Center 1877 is at 2.722231 -3.735352 2.358507 ESP Fit Center 1878 is at 3.141425 -3.735352 2.358507 ESP Fit Center 1879 is at 3.551458 -3.648197 2.358507 ESP Fit Center 1880 is at 3.934411 -3.477696 2.358507 ESP Fit Center 1881 is at 4.273546 -3.231300 2.358507 ESP Fit Center 1882 is at 4.554041 -2.919778 2.358507 ESP Fit Center 1883 is at 4.763638 -2.556746 2.358507 ESP Fit Center 1884 is at 4.893176 -2.158069 2.358507 ESP Fit Center 1885 is at 5.086317 -1.741171 1.973058 ESP Fit Center 1886 is at 5.044919 -1.320851 1.973058 ESP Fit Center 1887 is at 4.922317 -0.916684 1.973058 ESP Fit Center 1888 is at 4.723220 -0.544201 1.973058 ESP Fit Center 1889 is at 4.455282 -0.217717 1.973058 ESP Fit Center 1890 is at 1.408374 -3.264625 1.973058 ESP Fit Center 1891 is at 1.734858 -3.532564 1.973058 ESP Fit Center 1892 is at 2.107341 -3.731660 1.973058 ESP Fit Center 1893 is at 2.511508 -3.854263 1.973058 ESP Fit Center 1894 is at 2.931828 -3.895661 1.973058 ESP Fit Center 1895 is at 3.352148 -3.854263 1.973058 ESP Fit Center 1896 is at 3.756315 -3.731660 1.973058 ESP Fit Center 1897 is at 4.128798 -3.532564 1.973058 ESP Fit Center 1898 is at 4.455282 -3.264625 1.973058 ESP Fit Center 1899 is at 4.723220 -2.938141 1.973058 ESP Fit Center 1900 is at 4.922317 -2.565659 1.973058 ESP Fit Center 1901 is at 5.044919 -2.161491 1.973058 ESP Fit Center 1902 is at 5.162273 -1.741171 1.566734 ESP Fit Center 1903 is at 5.121965 -1.319057 1.566734 ESP Fit Center 1904 is at 5.002501 -0.912199 1.566734 ESP Fit Center 1905 is at 1.816606 -3.672793 1.566734 ESP Fit Center 1906 is at 2.202321 -3.848943 1.566734 ESP Fit Center 1907 is at 2.614403 -3.948913 1.566734 ESP Fit Center 1908 is at 3.037957 -3.969089 1.566734 ESP Fit Center 1909 is at 3.457675 -3.908743 1.566734 ESP Fit Center 1910 is at 3.858388 -3.770055 1.566734 ESP Fit Center 1911 is at 4.225613 -3.558038 1.566734 ESP Fit Center 1912 is at 4.546077 -3.280354 1.566734 ESP Fit Center 1913 is at 4.808197 -2.947040 1.566734 ESP Fit Center 1914 is at 5.002501 -2.570144 1.566734 ESP Fit Center 1915 is at 5.121965 -2.163286 1.566734 ESP Fit Center 1916 is at 5.162273 -1.741171 1.153372 ESP Fit Center 1917 is at 5.121965 -1.319057 1.153372 ESP Fit Center 1918 is at 2.614403 -3.948913 1.153372 ESP Fit Center 1919 is at 3.037957 -3.969089 1.153372 ESP Fit Center 1920 is at 3.457675 -3.908743 1.153372 ESP Fit Center 1921 is at 3.858388 -3.770055 1.153372 ESP Fit Center 1922 is at 4.225613 -3.558038 1.153372 ESP Fit Center 1923 is at 4.546077 -3.280354 1.153372 ESP Fit Center 1924 is at 4.808197 -2.947040 1.153372 ESP Fit Center 1925 is at 5.002501 -2.570144 1.153372 ESP Fit Center 1926 is at 5.121965 -2.163286 1.153372 ESP Fit Center 1927 is at 3.352148 -3.854263 0.747048 ESP Fit Center 1928 is at 3.756315 -3.731660 0.747048 ESP Fit Center 1929 is at 4.128798 -3.532564 0.747048 ESP Fit Center 1930 is at 4.455282 -3.264625 0.747048 ESP Fit Center 1931 is at 4.723220 -2.938141 0.747048 ESP Fit Center 1932 is at 4.922317 -2.565659 0.747048 ESP Fit Center 1933 is at 5.044919 -2.161491 0.747048 ESP Fit Center 1934 is at 2.920505 0.725601 2.344074 ESP Fit Center 1935 is at 3.415477 0.773737 2.230952 ESP Fit Center 1936 is at 3.119296 1.069918 2.230952 ESP Fit Center 1937 is at 2.714705 1.178328 2.230952 ESP Fit Center 1938 is at 3.814284 0.795125 2.046701 ESP Fit Center 1939 is at 3.586151 1.163574 2.046701 ESP Fit Center 1940 is at 3.240324 1.424730 2.046701 ESP Fit Center 1941 is at 2.823509 1.543324 2.046701 ESP Fit Center 1942 is at 4.223784 0.369146 1.797595 ESP Fit Center 1943 is at 4.162655 0.794303 1.797595 ESP Fit Center 1944 is at 3.984223 1.185016 1.797595 ESP Fit Center 1945 is at 3.702941 1.509632 1.797595 ESP Fit Center 1946 is at 3.341599 1.741852 1.797595 ESP Fit Center 1947 is at 2.929470 1.862864 1.797595 ESP Fit Center 1948 is at 4.502264 0.369146 1.492116 ESP Fit Center 1949 is at 4.454080 0.781386 1.492116 ESP Fit Center 1950 is at 4.312126 1.171401 1.492116 ESP Fit Center 1951 is at 4.084055 1.518167 1.492116 ESP Fit Center 1952 is at 3.782161 1.802989 1.492116 ESP Fit Center 1953 is at 3.422721 2.010511 1.492116 ESP Fit Center 1954 is at 3.025112 2.129548 1.492116 ESP Fit Center 1955 is at 4.719871 0.369146 1.140669 ESP Fit Center 1956 is at 4.676053 0.786044 1.140669 ESP Fit Center 1957 is at 4.546515 1.184721 1.140669 ESP Fit Center 1958 is at 4.336919 1.547753 1.140669 ESP Fit Center 1959 is at 4.056423 1.859275 1.140669 ESP Fit Center 1960 is at 3.717288 2.105671 1.140669 ESP Fit Center 1961 is at 3.334336 2.276172 1.140669 ESP Fit Center 1962 is at 2.924302 2.363328 1.140669 ESP Fit Center 1963 is at 4.869195 0.369146 0.755220 ESP Fit Center 1964 is at 4.827797 0.789466 0.755220 ESP Fit Center 1965 is at 4.705194 1.193634 0.755220 ESP Fit Center 1966 is at 4.506098 1.566117 0.755220 ESP Fit Center 1967 is at 4.238159 1.892600 0.755220 ESP Fit Center 1968 is at 3.911676 2.160539 0.755220 ESP Fit Center 1969 is at 3.539193 2.359635 0.755220 ESP Fit Center 1970 is at 3.135025 2.482238 0.755220 ESP Fit Center 1971 is at 4.945150 0.369146 0.348896 ESP Fit Center 1972 is at 4.904843 0.791261 0.348896 ESP Fit Center 1973 is at 4.785379 1.198119 0.348896 ESP Fit Center 1974 is at 4.591075 1.575016 0.348896 ESP Fit Center 1975 is at 4.328954 1.908329 0.348896 ESP Fit Center 1976 is at 4.008490 2.186013 0.348896 ESP Fit Center 1977 is at 3.641265 2.398030 0.348896 ESP Fit Center 1978 is at 3.240553 2.536718 0.348896 ESP Fit Center 1979 is at 4.945150 0.369146 -0.064467 ESP Fit Center 1980 is at 4.904843 0.791261 -0.064467 ESP Fit Center 1981 is at 4.785379 1.198119 -0.064467 ESP Fit Center 1982 is at 4.591075 1.575016 -0.064467 ESP Fit Center 1983 is at 4.328954 1.908329 -0.064467 ESP Fit Center 1984 is at 4.008490 2.186013 -0.064467 ESP Fit Center 1985 is at 3.641265 2.398030 -0.064467 ESP Fit Center 1986 is at 3.240553 2.536718 -0.064467 ESP Fit Center 1987 is at 4.869195 0.369146 -0.470790 ESP Fit Center 1988 is at 4.827797 0.789466 -0.470790 ESP Fit Center 1989 is at 4.705194 1.193634 -0.470790 ESP Fit Center 1990 is at 4.506098 1.566117 -0.470790 ESP Fit Center 1991 is at 4.238159 1.892600 -0.470790 ESP Fit Center 1992 is at 3.911676 2.160539 -0.470790 ESP Fit Center 1993 is at 3.539193 2.359635 -0.470790 ESP Fit Center 1994 is at 4.719871 0.369146 -0.856239 ESP Fit Center 1995 is at 4.676053 0.786044 -0.856239 ESP Fit Center 1996 is at 4.546515 1.184721 -0.856239 ESP Fit Center 1997 is at 4.336919 1.547753 -0.856239 ESP Fit Center 1998 is at 4.056423 1.859275 -0.856239 ESP Fit Center 1999 is at 3.717288 2.105671 -0.856239 ESP Fit Center 2000 is at 4.502264 0.369146 -1.207687 ESP Fit Center 2001 is at 4.454080 0.781386 -1.207687 ESP Fit Center 2002 is at 4.312126 1.171401 -1.207687 ESP Fit Center 2003 is at 4.084055 1.518167 -1.207687 ESP Fit Center 2004 is at 3.782161 1.802989 -1.207687 ESP Fit Center 2005 is at 4.223784 0.369146 -1.513165 ESP Fit Center 2006 is at 4.162655 0.794303 -1.513165 ESP Fit Center 2007 is at 3.984223 1.185016 -1.513165 ESP Fit Center 2008 is at 3.702941 1.509632 -1.513165 ESP Fit Center 2009 is at 3.893913 0.369146 -1.762272 ESP Fit Center 2010 is at 3.814284 0.795125 -1.762272 ESP Fit Center 2011 is at 3.586151 1.163574 -1.762272 ESP Fit Center 2012 is at 3.523887 0.369146 -1.946523 ESP Fit Center 2013 is at 3.415477 0.773737 -1.946523 ESP Fit Center 2014 is at 0.507176 -0.986026 2.433961 ESP Fit Center 2015 is at 0.301377 -1.342481 2.433961 ESP Fit Center 2016 is at 0.507176 -1.698936 2.433961 ESP Fit Center 2017 is at 0.012204 -0.937890 2.320839 ESP Fit Center 2018 is at -0.096206 -1.342481 2.320839 ESP Fit Center 2019 is at 0.012204 -1.747071 2.320839 ESP Fit Center 2020 is at 0.308385 -2.043252 2.320839 ESP Fit Center 2021 is at -0.289607 -0.721708 2.136588 ESP Fit Center 2022 is at -0.446154 -1.125802 2.136588 ESP Fit Center 2023 is at -0.446154 -1.559160 2.136588 ESP Fit Center 2024 is at -0.289607 -1.963254 2.136588 ESP Fit Center 2025 is at 0.002344 -2.283509 2.136588 ESP Fit Center 2026 is at 0.390270 -2.476673 2.136588 ESP Fit Center 2027 is at -0.556542 -2.158350 1.887481 ESP Fit Center 2028 is at -0.275261 -2.482966 1.887481 ESP Fit Center 2029 is at 0.086082 -2.715187 1.887481 ESP Fit Center 2030 is at 0.498211 -2.836199 1.887481 ESP Fit Center 2031 is at -0.513722 -2.642704 1.582003 ESP Fit Center 2032 is at -0.180804 -2.890552 1.582003 ESP Fit Center 2033 is at 0.200298 -3.054943 1.582003 ESP Fit Center 2034 is at 0.609038 -3.127015 1.582003 ESP Fit Center 2035 is at -0.909238 -2.521088 1.230555 ESP Fit Center 2036 is at -0.628742 -2.832609 1.230555 ESP Fit Center 2037 is at -0.289607 -3.079005 1.230555 ESP Fit Center 2038 is at 0.093345 -3.249507 1.230555 ESP Fit Center 2039 is at 0.503379 -3.336662 1.230555 ESP Fit Center 2040 is at -0.810479 -2.865935 0.845106 ESP Fit Center 2041 is at -0.483995 -3.133873 0.845106 ESP Fit Center 2042 is at -0.111512 -3.332969 0.845106 ESP Fit Center 2043 is at 0.292655 -3.455572 0.845106 ESP Fit Center 2044 is at 0.712975 -3.496970 0.845106 ESP Fit Center 2045 is at -0.747655 -3.028138 0.438783 ESP Fit Center 2046 is at 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0.679873 ESP Fit Center 2065 is at -2.694213 3.353588 0.679873 ESP Fit Center 2066 is at -2.974709 3.042066 0.679873 ESP Fit Center 2067 is at -3.184305 2.679034 0.679873 ESP Fit Center 2068 is at -2.176983 3.853948 0.294424 ESP Fit Center 2069 is at -2.549466 3.654852 0.294424 ESP Fit Center 2070 is at -2.875949 3.386914 0.294424 ESP Fit Center 2071 is at -3.143888 3.060430 0.294424 ESP Fit Center 2072 is at -2.082002 3.971231 -0.111900 ESP Fit Center 2073 is at -2.467718 3.795081 -0.111900 ESP Fit Center 2074 is at -2.813126 3.549117 -0.111900 ESP Fit Center 2075 is at -3.105743 3.242229 -0.111900 ESP Fit Center 2076 is at -3.334994 2.885508 -0.111900 ESP Fit Center 2077 is at -2.082002 3.971231 -0.525262 ESP Fit Center 2078 is at -2.467718 3.795081 -0.525262 ESP Fit Center 2079 is at -2.813126 3.549117 -0.525262 ESP Fit Center 2080 is at -3.105743 3.242229 -0.525262 ESP Fit Center 2081 is at -3.334994 2.885508 -0.525262 ESP Fit Center 2082 is at -1.772815 3.976551 -0.931586 ESP Fit Center 2083 is at -2.176983 3.853948 -0.931586 ESP Fit Center 2084 is at -2.549466 3.654852 -0.931586 ESP Fit Center 2085 is at -2.875949 3.386914 -0.931586 ESP Fit Center 2086 is at -3.143888 3.060430 -0.931586 ESP Fit Center 2087 is at -3.342984 2.687947 -0.931586 ESP Fit Center 2088 is at -1.972126 3.770485 -1.317035 ESP Fit Center 2089 is at -2.355078 3.599984 -1.317035 ESP Fit Center 2090 is at -2.694213 3.353588 -1.317035 ESP Fit Center 2091 is at -2.974709 3.042066 -1.317035 ESP Fit Center 2092 is at -3.184305 2.679034 -1.317035 ESP Fit Center 2093 is at -1.865173 3.575922 -1.668483 ESP Fit Center 2094 is at -2.246275 3.411531 -1.668483 ESP Fit Center 2095 is at -2.579192 3.163682 -1.668483 ESP Fit Center 2096 is at -2.845979 2.845739 -1.668483 ESP Fit Center 2097 is at -3.032251 2.474841 -1.668483 ESP Fit Center 2098 is at -1.567260 3.357177 -1.973961 ESP Fit Center 2099 is at -1.979389 3.236165 -1.973961 ESP Fit Center 2100 is at -2.340731 3.003945 -1.973961 ESP Fit Center 2101 is at -2.622013 2.679329 -1.973961 ESP Fit Center 2102 is at -2.800445 2.288616 -1.973961 ESP Fit Center 2103 is at -1.243692 3.037637 -2.223067 ESP Fit Center 2104 is at -1.675201 2.997652 -2.223067 ESP Fit Center 2105 is at -2.063127 2.804488 -2.223067 ESP Fit Center 2106 is at -2.355078 2.484233 -2.223067 ESP Fit Center 2107 is at -2.511625 2.080138 -2.223067 ESP Fit Center 2108 is at -1.352495 2.672641 -2.407319 ESP Fit Center 2109 is at -1.757086 2.564231 -2.407319 ESP Fit Center 2110 is at -2.053267 2.268050 -2.407319 ESP Fit Center 2111 is at -2.161677 1.863459 -2.407319 ESP Fit Center 2112 is at -0.940896 1.863459 -2.520441 ESP Fit Center 2113 is at -1.146696 2.219915 -2.520441 ESP Fit Center 2114 is at -1.558295 2.219915 -2.520441 ESP Fit Center 2115 is at -1.764094 1.863459 -2.520441 ESP Fit Center 2116 is at -1.558295 1.507004 -2.520441 ESP Fit Center 2117 is at -1.146696 1.507004 -2.520441 ESP Fit Center 2118 is at -1.352495 1.863459 -2.558581 ESP Fit Center 2119 is at -5.576825 -0.226393 0.816004 ESP Fit Center 2120 is at -4.393116 -3.515077 -0.004844 ESP Fit Center 2121 is at -3.989023 -3.623353 -0.004844 ESP Fit Center 2122 is at -4.098205 -3.564094 -0.421600 ESP Fit Center 2123 is at -4.393116 -1.259814 -2.260107 ESP Fit Center 2124 is at -4.283143 -1.670238 -2.260107 ESP Fit Center 2125 is at -3.989023 -1.259814 -2.368383 ESP Fit Center 2126 is at -5.689415 0.062148 0.103308 ESP Fit Center 2127 is at -5.735391 0.274014 -0.313447 ESP Fit Center 2128 is at -3.441431 2.635172 -0.730203 ESP Fit Center 2129 is at -3.861328 2.578293 -0.730203 ESP Fit Center 2130 is at -5.613755 0.902802 -0.730203 ESP Fit Center 2131 is at -5.689415 0.485879 -0.730203 ESP Fit Center 2132 is at -5.689415 0.062148 -0.730203 ESP Fit Center 2133 is at -3.656349 2.506320 -1.134296 ESP Fit Center 2134 is at -4.073015 2.405238 -1.134296 ESP Fit Center 2135 is at -4.463022 2.227128 -1.134296 ESP Fit Center 2136 is at -4.812274 1.978427 -1.134296 ESP Fit Center 2137 is at -5.108147 1.668124 -1.134296 ESP Fit Center 2138 is at -5.339948 1.307435 -1.134296 ESP Fit Center 2139 is at -5.499300 0.909394 -1.134296 ESP Fit Center 2140 is at -5.580442 0.488390 -1.134296 ESP Fit Center 2141 is at -5.580442 0.059637 -1.134296 ESP Fit Center 2142 is at -5.403188 0.063739 -1.513447 ESP Fit Center 2143 is at -2.339627 1.881982 1.787869 ESP Fit Center 2144 is at -2.712651 1.688697 1.787869 ESP Fit Center 2145 is at -2.742265 2.020559 1.492053 ESP Fit Center 2146 is at -1.107559 -2.528890 -2.594241 ESP Fit Center 2147 is at -1.532089 -2.257408 -2.890057 ESP Fit Center 2148 is at -1.112943 -2.228738 -2.890057 ESP Fit Center 2149 is at -1.218434 -1.900084 -3.130011 ESP Fit Center 2150 is at -0.355643 -3.290887 -0.640817 ESP Fit Center 2151 is at 0.064254 -3.347765 -0.640817 ESP Fit Center 2152 is at -0.650554 -3.241869 -1.057572 ESP Fit Center 2153 is at 1.655777 -0.570394 -2.896079 ESP Fit Center 2154 is at 1.297925 -0.576183 -3.136033 ESP Fit Center 2155 is at -0.038084 0.195163 -3.136033 ESP Fit Center 2156 is at 0.881169 -0.576183 -3.312835 ESP Fit Center 2157 is at 0.580718 -0.275731 -3.312835 ESP Fit Center 2158 is at 0.170294 -0.165758 -3.312835 ESP Fit Center 2159 is at -0.240130 -0.275731 -3.312835 ESP Fit Center 2160 is at 0.378672 -0.625686 -3.421111 ESP Fit Center 2161 is at -0.038084 -0.625686 -3.421111 ESP Fit Center 2162 is at -0.246462 -0.986607 -3.421111 ESP Fit Center 2163 is at -1.519179 -3.062938 0.916575 ESP Fit Center 2164 is at -1.237898 -2.738322 0.916575 ESP Fit Center 2165 is at -2.197009 -3.682854 0.611097 ESP Fit Center 2166 is at -1.799399 -3.563818 0.611097 ESP Fit Center 2167 is at -1.439959 -3.356295 0.611097 ESP Fit Center 2168 is at -1.138066 -3.071473 0.611097 ESP Fit Center 2169 is at -2.717012 -3.916634 0.259649 ESP Fit Center 2170 is at -2.297818 -3.916634 0.259649 ESP Fit Center 2171 is at -1.887785 -3.829478 0.259649 ESP Fit Center 2172 is at -1.504832 -3.658977 0.259649 ESP Fit Center 2173 is at -1.165697 -3.412581 0.259649 ESP Fit Center 2174 is at -0.885202 -3.101059 0.259649 ESP Fit Center 2175 is at -3.704385 -3.713845 -0.125800 ESP Fit Center 2176 is at -3.331903 -3.912941 -0.125800 ESP Fit Center 2177 is at -2.927735 -4.035544 -0.125800 ESP Fit Center 2178 is at -2.507415 -4.076942 -0.125800 ESP Fit Center 2179 is at -2.087095 -4.035544 -0.125800 ESP Fit Center 2180 is at -1.682928 -3.912941 -0.125800 ESP Fit Center 2181 is at -1.310445 -3.713845 -0.125800 ESP Fit Center 2182 is at -0.983961 -3.445907 -0.125800 ESP Fit Center 2183 is at -0.716023 -3.119423 -0.125800 ESP Fit Center 2184 is at -3.968046 -3.608110 -0.532124 ESP Fit Center 2185 is at -3.622637 -3.854074 -0.532124 ESP Fit Center 2186 is at -3.236922 -4.030224 -0.532124 ESP Fit Center 2187 is at -2.824841 -4.130194 -0.532124 ESP Fit Center 2188 is at -2.401286 -4.150371 -0.532124 ESP Fit Center 2189 is at -1.981568 -4.090024 -0.532124 ESP Fit Center 2190 is at -1.580855 -3.951336 -0.532124 ESP Fit Center 2191 is at -1.213630 -3.739319 -0.532124 ESP Fit Center 2192 is at -0.893167 -3.461635 -0.532124 ESP Fit Center 2193 is at -3.968046 -3.608110 -0.945486 ESP Fit Center 2194 is at -3.622637 -3.854074 -0.945486 ESP Fit Center 2195 is at -3.236922 -4.030224 -0.945486 ESP Fit Center 2196 is at -2.824841 -4.130194 -0.945486 ESP Fit Center 2197 is at -2.401286 -4.150371 -0.945486 ESP Fit Center 2198 is at -1.981568 -4.090024 -0.945486 ESP Fit Center 2199 is at -1.580855 -3.951336 -0.945486 ESP Fit Center 2200 is at -1.213630 -3.739319 -0.945486 ESP Fit Center 2201 is at -0.893167 -3.461635 -0.945486 ESP Fit Center 2202 is at -4.030869 -3.445907 -1.351810 ESP Fit Center 2203 is at -3.704385 -3.713845 -1.351810 ESP Fit Center 2204 is at -3.331903 -3.912941 -1.351810 ESP Fit Center 2205 is at -2.927735 -4.035544 -1.351810 ESP Fit Center 2206 is at -2.507415 -4.076942 -1.351810 ESP Fit Center 2207 is at -2.087095 -4.035544 -1.351810 ESP Fit Center 2208 is at -1.682928 -3.912941 -1.351810 ESP Fit Center 2209 is at -1.310445 -3.713845 -1.351810 ESP Fit Center 2210 is at -0.983961 -3.445907 -1.351810 ESP Fit Center 2211 is at -4.129628 -3.101059 -1.737259 ESP Fit Center 2212 is at -3.849133 -3.412581 -1.737259 ESP Fit Center 2213 is at -3.509998 -3.658977 -1.737259 ESP Fit Center 2214 is at -3.127046 -3.829478 -1.737259 ESP Fit Center 2215 is at -2.717012 -3.916634 -1.737259 ESP Fit Center 2216 is at -2.297818 -3.916634 -1.737259 ESP Fit Center 2217 is at -1.887785 -3.829478 -1.737259 ESP Fit Center 2218 is at -1.504832 -3.658977 -1.737259 ESP Fit Center 2219 is at -1.165697 -3.412581 -1.737259 ESP Fit Center 2220 is at -4.187171 -2.533834 -2.088706 ESP Fit Center 2221 is at -4.000899 -2.904732 -2.088706 ESP Fit Center 2222 is at -3.734112 -3.222675 -2.088706 ESP Fit Center 2223 is at -3.401195 -3.470524 -2.088706 ESP Fit Center 2224 is at -3.020093 -3.634915 -2.088706 ESP Fit Center 2225 is at -2.611353 -3.706987 -2.088706 ESP Fit Center 2226 is at -2.197009 -3.682854 -2.088706 ESP Fit Center 2227 is at -1.799399 -3.563818 -2.088706 ESP Fit Center 2228 is at -1.439959 -3.356295 -2.088706 ESP Fit Center 2229 is at -1.138066 -3.071473 -2.088706 ESP Fit Center 2230 is at -3.955365 -1.497296 -2.394185 ESP Fit Center 2231 is at -4.016493 -1.922452 -2.394185 ESP Fit Center 2232 is at -3.955365 -2.347609 -2.394185 ESP Fit Center 2233 is at -3.776933 -2.738322 -2.394185 ESP Fit Center 2234 is at -3.495651 -3.062938 -2.394185 ESP Fit Center 2235 is at -3.134309 -3.295158 -2.394185 ESP Fit Center 2236 is at -2.722179 -3.416170 -2.394185 ESP Fit Center 2237 is at -2.292651 -3.416170 -2.394185 ESP Fit Center 2238 is at -1.880521 -3.295158 -2.394185 ESP Fit Center 2239 is at -1.519179 -3.062938 -2.394185 ESP Fit Center 2240 is at -1.237898 -2.738322 -2.394185 ESP Fit Center 2241 is at -3.509998 -1.301679 -2.643291 ESP Fit Center 2242 is at -3.666545 -1.705774 -2.643291 ESP Fit Center 2243 is at -3.666545 -2.139131 -2.643291 ESP Fit Center 2244 is at -3.509998 -2.543226 -2.643291 ESP Fit Center 2245 is at -3.218047 -2.863481 -2.643291 ESP Fit Center 2246 is at -2.830121 -3.056645 -2.643291 ESP Fit Center 2247 is at -2.398612 -3.096630 -2.643291 ESP Fit Center 2248 is at -1.981797 -2.978036 -2.643291 ESP Fit Center 2249 is at -1.635970 -2.716880 -2.643291 ESP Fit Center 2250 is at -3.208187 -1.517862 -2.827542 ESP Fit Center 2251 is at -3.316597 -1.922452 -2.827542 ESP Fit Center 2252 is at -3.208187 -2.327043 -2.827542 ESP Fit Center 2253 is at -2.912006 -2.623224 -2.827542 ESP Fit Center 2254 is at -2.507415 -2.731634 -2.827542 ESP Fit Center 2255 is at -2.102825 -2.623224 -2.827542 ESP Fit Center 2256 is at -1.806644 -2.327043 -2.827542 ESP Fit Center 2257 is at -2.919014 -1.922452 -2.940664 ESP Fit Center 2258 is at -2.713215 -2.278908 -2.940664 ESP Fit Center 2259 is at -2.301616 -2.278908 -2.940664 ESP Fit Center 2260 is at -2.507415 -1.922452 -2.978805 ESP Fit Center 2261 is at -3.386640 -1.605243 3.916839 ESP Fit Center 2262 is at -2.969885 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Fit Center 2571 is at -0.909657 1.323563 -2.475611 ESP Fit Center 2572 is at -2.138355 1.462004 -2.475611 ESP Fit Center 2573 is at -0.427008 0.784183 -2.881428 ESP Fit Center 2574 is at -0.739154 1.060721 -2.881428 ESP Fit Center 2575 is at -1.108410 1.254521 -2.881428 ESP Fit Center 2576 is at -1.513315 1.354321 -2.881428 ESP Fit Center 2577 is at -1.930339 1.354321 -2.881428 ESP Fit Center 2578 is at -2.335244 1.254521 -2.881428 ESP Fit Center 2579 is at -3.401421 -0.776909 -2.881428 ESP Fit Center 2580 is at -3.253542 -1.166832 -2.881428 ESP Fit Center 2581 is at -3.016646 -1.510036 -2.881428 ESP Fit Center 2582 is at -0.281516 0.059987 -3.245472 ESP Fit Center 2583 is at -0.459008 0.448638 -3.245472 ESP Fit Center 2584 is at -0.738805 0.771542 -3.245472 ESP Fit Center 2585 is at -1.098241 1.002537 -3.245472 ESP Fit Center 2586 is at -1.508196 1.122911 -3.245472 ESP Fit Center 2587 is at -1.935458 1.122911 -3.245472 ESP Fit Center 2588 is at -2.345413 1.002537 -3.245472 ESP Fit 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Fit Center 2643 is at 0.451274 -3.616720 -1.359509 ESP Fit Center 2644 is at 0.867802 -3.569789 -1.359509 ESP Fit Center 2645 is at -0.626205 -3.334022 -1.786750 ESP Fit Center 2646 is at -0.259391 -3.528494 -1.786750 ESP Fit Center 2647 is at 0.140652 -3.639566 -1.786750 ESP Fit Center 2648 is at 0.555221 -3.662043 -1.786750 ESP Fit Center 2649 is at 0.964928 -3.594875 -1.786750 ESP Fit Center 2650 is at -1.012206 -2.911945 -2.213990 ESP Fit Center 2651 is at -0.715813 -3.208339 -2.213990 ESP Fit Center 2652 is at -0.360896 -3.431348 -2.213990 ESP Fit Center 2653 is at 0.034745 -3.569789 -2.213990 ESP Fit Center 2654 is at 0.451274 -3.616720 -2.213990 ESP Fit Center 2655 is at 0.867802 -3.569789 -2.213990 ESP Fit Center 2656 is at 1.263444 -3.431348 -2.213990 ESP Fit Center 2657 is at -1.080441 -2.548765 -2.619806 ESP Fit Center 2658 is at -0.843545 -2.891968 -2.619806 ESP Fit Center 2659 is at -0.531399 -3.168506 -2.619806 ESP Fit Center 2660 is at -0.162143 -3.362306 -2.619806 ESP Fit Center 2661 is at 0.242762 -3.462106 -2.619806 ESP Fit Center 2662 is at 0.659785 -3.462106 -2.619806 ESP Fit Center 2663 is at 1.064691 -3.362306 -2.619806 ESP Fit Center 2664 is at 1.433946 -3.168506 -2.619806 ESP Fit Center 2665 is at 1.746093 -2.891968 -2.619806 ESP Fit Center 2666 is at 1.952390 -1.744859 -2.983850 ESP Fit Center 2667 is at 1.891585 -1.321945 -2.983850 ESP Fit Center 2668 is at 1.714093 -0.933294 -2.983850 ESP Fit Center 2669 is at -0.989037 -2.167772 -2.983850 ESP Fit Center 2670 is at -0.811546 -2.556423 -2.983850 ESP Fit Center 2671 is at -0.531748 -2.879327 -2.983850 ESP Fit Center 2672 is at -0.172312 -3.110322 -2.983850 ESP Fit Center 2673 is at 0.237643 -3.230696 -2.983850 ESP Fit Center 2674 is at 0.664905 -3.230696 -2.983850 ESP Fit Center 2675 is at 1.074860 -3.110322 -2.983850 ESP Fit Center 2676 is at 1.434296 -2.879327 -2.983850 ESP Fit Center 2677 is at 1.714093 -2.556423 -2.983850 ESP Fit Center 2678 is at 1.891585 -2.167772 -2.983850 ESP Fit Center 2679 is at 1.648374 -1.744859 -3.287866 ESP Fit Center 2680 is at 1.576180 -1.335426 -3.287866 ESP Fit Center 2681 is at 1.368306 -0.975377 -3.287866 ESP Fit Center 2682 is at 1.049824 -0.708139 -3.287866 ESP Fit Center 2683 is at -0.745827 -1.744859 -3.287866 ESP Fit Center 2684 is at -0.673633 -2.154291 -3.287866 ESP Fit Center 2685 is at -0.465758 -2.514340 -3.287866 ESP Fit Center 2686 is at -0.147276 -2.781578 -3.287866 ESP Fit Center 2687 is at 0.243400 -2.923772 -3.287866 ESP Fit Center 2688 is at 0.659148 -2.923772 -3.287866 ESP Fit Center 2689 is at 1.049824 -2.781578 -3.287866 ESP Fit Center 2690 is at 1.368306 -2.514340 -3.287866 ESP Fit Center 2691 is at 1.576180 -2.154291 -3.287866 ESP Fit Center 2692 is at 1.284331 -1.744859 -3.516610 ESP Fit Center 2693 is at 1.172722 -1.328330 -3.516610 ESP Fit Center 2694 is at 0.867802 -1.023410 -3.516610 ESP Fit Center 2695 is at 0.451274 -0.911802 -3.516610 ESP Fit Center 2696 is at 0.034745 -1.023410 -3.516610 ESP Fit Center 2697 is at -0.270175 -1.328330 -3.516610 ESP Fit Center 2698 is at -0.381783 -1.744859 -3.516610 ESP Fit Center 2699 is at -0.270175 -2.161387 -3.516610 ESP Fit Center 2700 is at 0.034745 -2.466307 -3.516610 ESP Fit Center 2701 is at 0.451274 -2.577915 -3.516610 ESP Fit Center 2702 is at 0.867802 -2.466307 -3.516610 ESP Fit Center 2703 is at 1.172722 -2.161387 -3.516610 ESP Fit Center 2704 is at 0.878514 -1.744859 -3.658611 ESP Fit Center 2705 is at 0.664894 -1.374858 -3.658611 ESP Fit Center 2706 is at 0.237654 -1.374858 -3.658611 ESP Fit Center 2707 is at 0.024034 -1.744859 -3.658611 ESP Fit Center 2708 is at 0.237654 -2.114859 -3.658611 ESP Fit Center 2709 is at 0.664894 -2.114859 -3.658611 ESP Fit Center 2710 is at 0.451274 -1.744859 -3.706750 ESP Fit Center 2711 is at -0.330086 1.084596 -2.535085 ESP Fit Center 2712 is at 1.850037 -0.049872 -2.839101 ESP Fit Center 2713 is at 0.054386 0.986847 -2.839101 ESP Fit Center 2714 is at -0.264096 0.719609 -2.839101 ESP Fit Center 2715 is 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-2.289591 -0.386079 ESP Fit Center 2734 is at 5.267149 -1.869271 -0.792403 ESP Fit Center 2735 is at 5.226842 -1.447157 -0.792403 ESP Fit Center 2736 is at 5.107378 -1.040299 -0.792403 ESP Fit Center 2737 is at 4.913074 -3.075141 -0.792403 ESP Fit Center 2738 is at 5.107378 -2.698244 -0.792403 ESP Fit Center 2739 is at 5.226842 -2.291386 -0.792403 ESP Fit Center 2740 is at 5.267149 -1.869271 -1.205766 ESP Fit Center 2741 is at 5.226842 -1.447157 -1.205766 ESP Fit Center 2742 is at 5.107378 -1.040299 -1.205766 ESP Fit Center 2743 is at 4.913074 -0.663402 -1.205766 ESP Fit Center 2744 is at 4.913074 -3.075141 -1.205766 ESP Fit Center 2745 is at 5.107378 -2.698244 -1.205766 ESP Fit Center 2746 is at 5.226842 -2.291386 -1.205766 ESP Fit Center 2747 is at 5.191194 -1.869271 -1.612090 ESP Fit Center 2748 is at 5.149796 -1.448951 -1.612090 ESP Fit Center 2749 is at 5.027193 -1.044784 -1.612090 ESP Fit Center 2750 is at 4.828097 -0.672301 -1.612090 ESP Fit Center 2751 is at 4.560159 -0.345817 -1.612090 ESP Fit Center 2752 is at 4.828097 -3.066242 -1.612090 ESP Fit Center 2753 is at 5.027193 -2.693759 -1.612090 ESP Fit Center 2754 is at 5.149796 -2.289591 -1.612090 ESP Fit Center 2755 is at 5.041870 -1.869271 -1.997538 ESP Fit Center 2756 is at 4.998053 -1.452374 -1.997538 ESP Fit Center 2757 is at 4.868515 -1.053697 -1.997538 ESP Fit Center 2758 is at 4.658918 -0.690665 -1.997538 ESP Fit Center 2759 is at 4.378422 -0.379143 -1.997538 ESP Fit Center 2760 is at 4.039287 -0.132747 -1.997538 ESP Fit Center 2761 is at 4.658918 -3.047878 -1.997538 ESP Fit Center 2762 is at 4.868515 -2.684846 -1.997538 ESP Fit Center 2763 is at 4.998053 -2.286169 -1.997538 ESP Fit Center 2764 is at 4.824263 -1.869271 -2.348986 ESP Fit Center 2765 is at 4.776079 -1.457032 -2.348986 ESP Fit Center 2766 is at 4.634125 -1.067017 -2.348986 ESP Fit Center 2767 is at 4.406054 -0.720251 -2.348986 ESP Fit Center 2768 is at 4.104161 -0.435429 -2.348986 ESP Fit Center 2769 is at 3.744720 -0.227906 -2.348986 ESP Fit Center 2770 is at 3.347111 -0.108870 -2.348986 ESP Fit Center 2771 is at 4.406054 -3.018292 -2.348986 ESP Fit Center 2772 is at 4.634125 -2.671526 -2.348986 ESP Fit Center 2773 is at 4.776079 -2.281511 -2.348986 ESP Fit Center 2774 is at 4.545783 -1.869271 -2.654464 ESP Fit Center 2775 is at 4.484655 -1.444115 -2.654464 ESP Fit Center 2776 is at 4.306222 -1.053402 -2.654464 ESP Fit Center 2777 is at 4.024941 -0.728786 -2.654464 ESP Fit Center 2778 is at 3.663598 -0.496566 -2.654464 ESP Fit Center 2779 is at 3.251469 -0.375553 -2.654464 ESP Fit Center 2780 is at 2.821940 -0.375553 -2.654464 ESP Fit Center 2781 is at 2.409811 -0.496566 -2.654464 ESP Fit Center 2782 is at 2.048468 -0.728786 -2.654464 ESP Fit Center 2783 is at 4.024941 -3.009757 -2.654464 ESP Fit Center 2784 is at 4.306222 -2.685141 -2.654464 ESP Fit Center 2785 is at 4.484655 -2.294428 -2.654464 ESP Fit Center 2786 is at 4.215913 -1.869271 -2.903571 ESP Fit Center 2787 is at 4.136283 -1.443292 -2.903571 ESP Fit Center 2788 is at 3.908150 -1.074844 -2.903571 ESP Fit Center 2789 is at 3.562323 -0.813688 -2.903571 ESP Fit Center 2790 is at 3.145508 -0.695094 -2.903571 ESP Fit Center 2791 is at 2.713999 -0.735079 -2.903571 ESP Fit Center 2792 is at 2.326073 -0.928243 -2.903571 ESP Fit Center 2793 is at 2.034122 -1.248498 -2.903571 ESP Fit Center 2794 is at 2.034122 -2.490044 -2.903571 ESP Fit Center 2795 is at 2.326073 -2.810300 -2.903571 ESP Fit Center 2796 is at 2.713999 -3.003464 -2.903571 ESP Fit Center 2797 is at 3.145508 -3.043449 -2.903571 ESP Fit Center 2798 is at 3.562323 -2.924855 -2.903571 ESP Fit Center 2799 is at 3.908150 -2.663699 -2.903571 ESP Fit Center 2800 is at 4.136283 -2.295250 -2.903571 ESP Fit Center 2801 is at 3.845886 -1.869271 -3.087822 ESP Fit Center 2802 is at 3.737476 -1.464681 -3.087822 ESP Fit Center 2803 is at 3.441295 -1.168500 -3.087822 ESP Fit Center 2804 is at 3.036705 -1.060090 -3.087822 ESP Fit Center 2805 is at 2.632114 -1.168500 -3.087822 ESP Fit Center 2806 is at 2.335933 -1.464681 -3.087822 ESP Fit Center 2807 is at 2.227523 -1.869271 -3.087822 ESP Fit Center 2808 is at 2.335933 -2.273862 -3.087822 ESP Fit Center 2809 is at 2.632114 -2.570043 -3.087822 ESP Fit Center 2810 is at 3.036705 -2.678453 -3.087822 ESP Fit Center 2811 is at 3.441295 -2.570043 -3.087822 ESP Fit Center 2812 is at 3.737476 -2.273862 -3.087822 ESP Fit Center 2813 is at 3.448303 -1.869271 -3.200944 ESP Fit Center 2814 is at 3.242504 -1.512816 -3.200944 ESP Fit Center 2815 is at 2.830905 -1.512816 -3.200944 ESP Fit Center 2816 is at 2.625106 -1.869271 -3.200944 ESP Fit Center 2817 is at 2.830905 -2.225727 -3.200944 ESP Fit Center 2818 is at 3.242504 -2.225727 -3.200944 ESP Fit Center 2819 is at 3.036705 -1.869271 -3.239084 ESP Fit Center 2820 is at 2.672442 -4.051933 0.536068 ESP Fit Center 2821 is at 3.088191 -4.051933 0.536068 ESP Fit Center 2822 is at 3.478867 -3.909739 0.536068 ESP Fit Center 2823 is at 3.797349 -3.642501 0.536068 ESP Fit Center 2824 is at 2.256730 -4.238483 0.232052 ESP Fit Center 2825 is at 2.666686 -4.358857 0.232052 ESP Fit Center 2826 is at 3.093948 -4.358857 0.232052 ESP Fit Center 2827 is at 3.503903 -4.238483 0.232052 ESP Fit Center 2828 is at 3.863339 -4.007488 0.232052 ESP Fit Center 2829 is at 4.143136 -3.684584 0.232052 ESP Fit Center 2830 is at 4.320627 -3.295933 0.232052 ESP Fit Center 2831 is at 1.585498 -4.020129 -0.131992 ESP Fit Center 2832 is at 1.897644 -4.296667 -0.131992 ESP Fit Center 2833 is at 2.266900 -4.490467 -0.131992 ESP Fit Center 2834 is at 2.671805 -4.590267 -0.131992 ESP Fit Center 2835 is at 3.088828 -4.590267 -0.131992 ESP Fit Center 2836 is at 3.493734 -4.490467 -0.131992 ESP Fit Center 2837 is at 3.862989 -4.296667 -0.131992 ESP Fit Center 2838 is at 4.175136 -4.020129 -0.131992 ESP Fit Center 2839 is at 4.412032 -3.676926 -0.131992 ESP Fit Center 2840 is at 4.559910 -3.287002 -0.131992 ESP Fit Center 2841 is at 1.416836 -4.040106 -0.537809 ESP Fit Center 2842 is at 1.713230 -4.336500 -0.537809 ESP Fit Center 2843 is at 2.068146 -4.559509 -0.537809 ESP Fit Center 2844 is at 2.463788 -4.697950 -0.537809 ESP Fit Center 2845 is at 2.880317 -4.744881 -0.537809 ESP Fit Center 2846 is at 3.296845 -4.697950 -0.537809 ESP Fit Center 2847 is at 3.692487 -4.559509 -0.537809 ESP Fit Center 2848 is at 4.047403 -4.336500 -0.537809 ESP Fit Center 2849 is at 4.343797 -4.040106 -0.537809 ESP Fit Center 2850 is at 4.566806 -3.685190 -0.537809 ESP Fit Center 2851 is at 1.060823 -3.486079 -0.965049 ESP Fit Center 2852 is at 1.235151 -3.862883 -0.965049 ESP Fit Center 2853 is at 1.486405 -4.193403 -0.965049 ESP Fit Center 2854 is at 1.802838 -4.462182 -0.965049 ESP Fit Center 2855 is at 2.169651 -4.656655 -0.965049 ESP Fit Center 2856 is at 2.569695 -4.767727 -0.965049 ESP Fit Center 2857 is at 2.984263 -4.790204 -0.965049 ESP Fit Center 2858 is at 3.393971 -4.723036 -0.965049 ESP Fit Center 2859 is at 3.779661 -4.569363 -0.965049 ESP Fit Center 2860 is at 4.123298 -4.336371 -0.965049 ESP Fit Center 2861 is at 4.408815 -4.034954 -0.965049 ESP Fit Center 2862 is at 4.622862 -3.679207 -0.965049 ESP Fit Center 2863 is at 1.193828 -3.685190 -1.392289 ESP Fit Center 2864 is at 1.416836 -4.040106 -1.392289 ESP Fit Center 2865 is at 1.713230 -4.336500 -1.392289 ESP Fit Center 2866 is at 2.068146 -4.559509 -1.392289 ESP Fit Center 2867 is at 2.463788 -4.697950 -1.392289 ESP Fit Center 2868 is at 2.880317 -4.744881 -1.392289 ESP Fit Center 2869 is at 3.296845 -4.697950 -1.392289 ESP Fit Center 2870 is at 3.692487 -4.559509 -1.392289 ESP Fit Center 2871 is at 4.047403 -4.336500 -1.392289 ESP Fit Center 2872 is at 4.343797 -4.040106 -1.392289 ESP Fit Center 2873 is at 4.566806 -3.685190 -1.392289 ESP Fit Center 2874 is at 1.348602 -3.676926 -1.798105 ESP Fit Center 2875 is at 1.585498 -4.020129 -1.798105 ESP Fit Center 2876 is at 1.897644 -4.296667 -1.798105 ESP Fit Center 2877 is at 2.266900 -4.490467 -1.798105 ESP Fit Center 2878 is at 2.671805 -4.590267 -1.798105 ESP Fit Center 2879 is at 3.088828 -4.590267 -1.798105 ESP Fit Center 2880 is at 3.493734 -4.490467 -1.798105 ESP Fit Center 2881 is at 3.862989 -4.296667 -1.798105 ESP Fit Center 2882 is at 4.175136 -4.020129 -1.798105 ESP Fit Center 2883 is at 4.412032 -3.676926 -1.798105 ESP Fit Center 2884 is at 1.617497 -3.684584 -2.162149 ESP Fit Center 2885 is at 1.897295 -4.007488 -2.162149 ESP Fit Center 2886 is at 2.256730 -4.238483 -2.162149 ESP Fit Center 2887 is at 2.666686 -4.358857 -2.162149 ESP Fit Center 2888 is at 3.093948 -4.358857 -2.162149 ESP Fit Center 2889 is at 3.503903 -4.238483 -2.162149 ESP Fit Center 2890 is at 3.863339 -4.007488 -2.162149 ESP Fit Center 2891 is at 4.143136 -3.684584 -2.162149 ESP Fit Center 2892 is at 4.320627 -3.295933 -2.162149 ESP Fit Center 2893 is at 1.755410 -3.282452 -2.466165 ESP Fit Center 2894 is at 1.963285 -3.642501 -2.466165 ESP Fit Center 2895 is at 2.281767 -3.909739 -2.466165 ESP Fit Center 2896 is at 2.672442 -4.051933 -2.466165 ESP Fit Center 2897 is at 3.088191 -4.051933 -2.466165 ESP Fit Center 2898 is at 3.478867 -3.909739 -2.466165 ESP Fit Center 2899 is at 3.797349 -3.642501 -2.466165 ESP Fit Center 2900 is at 4.005223 -3.282452 -2.466165 ESP Fit Center 2901 is at 2.158868 -3.289548 -2.694909 ESP Fit Center 2902 is at 2.463788 -3.594468 -2.694909 ESP Fit Center 2903 is at 2.880317 -3.706076 -2.694909 ESP Fit Center 2904 is at 3.296845 -3.594468 -2.694909 ESP Fit Center 2905 is at 3.601765 -3.289548 -2.694909 ESP Fit Center 2906 is at 2.666697 -3.243020 -2.836910 ESP Fit Center 2907 is at 3.093937 -3.243020 -2.836910 ESP Fit Center 2908 is at -4.145953 -1.077443 4.031734 ESP Fit Center 2909 is at -3.718713 -1.077443 3.983596 ESP Fit Center 2910 is at -3.932333 -0.707442 3.983596 ESP Fit Center 2911 is at -4.359573 -0.707442 3.983596 ESP Fit Center 2912 is at -4.573193 -1.077443 3.983596 ESP Fit Center 2913 is at -4.359573 -1.447444 3.983596 ESP Fit Center 2914 is at -3.932333 -1.447444 3.983596 ESP Fit Center 2915 is at -3.424505 -0.660915 3.841594 ESP Fit Center 2916 is at -3.729425 -0.355995 3.841594 ESP Fit Center 2917 is at -4.145953 -0.244386 3.841594 ESP Fit Center 2918 is at -4.562481 -0.355995 3.841594 ESP Fit Center 2919 is at -4.867401 -0.660915 3.841594 ESP Fit Center 2920 is at -4.979010 -1.077443 3.841594 ESP Fit Center 2921 is at -4.867401 -1.493972 3.841594 ESP Fit Center 2922 is at -4.562481 -1.798891 3.841594 ESP Fit Center 2923 is at -4.145953 -1.910500 3.841594 ESP Fit Center 2924 is at -3.228921 -0.307962 3.612851 ESP Fit Center 2925 is at -3.547403 -0.040724 3.612851 ESP Fit Center 2926 is at -3.938079 0.101471 3.612851 ESP Fit Center 2927 is at -4.353827 0.101471 3.612851 ESP Fit Center 2928 is at -4.744503 -0.040724 3.612851 ESP Fit Center 2929 is at -5.062985 -0.307962 3.612851 ESP Fit Center 2930 is at -5.270859 -0.668011 3.612851 ESP Fit Center 2931 is at -5.343053 -1.077443 3.612851 ESP Fit Center 2932 is at -5.270859 -1.486876 3.612851 ESP Fit Center 2933 is at -5.062985 -1.846924 3.612851 ESP Fit Center 2934 is at -4.744503 -2.114163 3.612851 ESP Fit Center 2935 is at -3.162931 0.057025 3.308835 ESP Fit Center 2936 is at -3.522367 0.288020 3.308835 ESP Fit Center 2937 is at -3.932322 0.408394 3.308835 ESP Fit Center 2938 is at -4.359584 0.408394 3.308835 ESP Fit Center 2939 is at -4.769539 0.288020 3.308835 ESP Fit Center 2940 is at -5.128975 0.057025 3.308835 ESP Fit Center 2941 is at -5.408773 -0.265878 3.308835 ESP Fit Center 2942 is at -5.586264 -0.654530 3.308835 ESP Fit Center 2943 is at -5.647069 -1.077443 3.308835 ESP Fit Center 2944 is at -5.586264 -1.500357 3.308835 ESP Fit Center 2945 is at -5.408773 -1.889008 3.308835 ESP Fit Center 2946 is at -5.128975 -2.211911 3.308835 ESP Fit Center 2947 is at -4.769539 -2.442907 3.308835 ESP Fit Center 2948 is at -3.163280 0.346204 2.944791 ESP Fit Center 2949 is at -3.532536 0.540004 2.944791 ESP Fit Center 2950 is at -3.937441 0.639804 2.944791 ESP Fit Center 2951 is at -4.354465 0.639804 2.944791 ESP Fit Center 2952 is at -4.759370 0.540004 2.944791 ESP Fit Center 2953 is at -5.128626 0.346204 2.944791 ESP Fit Center 2954 is at -5.440772 0.069666 2.944791 ESP Fit Center 2955 is at -5.677668 -0.273537 2.944791 ESP Fit Center 2956 is at -5.825547 -0.663460 2.944791 ESP Fit Center 2957 is at -5.875813 -1.077443 2.944791 ESP Fit Center 2958 is at -5.825547 -1.491426 2.944791 ESP Fit Center 2959 is at -5.677668 -1.881349 2.944791 ESP Fit Center 2960 is at -5.440772 -2.224553 2.944791 ESP Fit Center 2961 is at -5.128626 -2.501090 2.944791 ESP Fit Center 2962 is at -3.333783 0.609046 2.538974 ESP Fit Center 2963 is at -3.729425 0.747487 2.538974 ESP Fit Center 2964 is at -4.145953 0.794418 2.538974 ESP Fit Center 2965 is at -4.562481 0.747487 2.538974 ESP Fit Center 2966 is at -4.958123 0.609046 2.538974 ESP Fit Center 2967 is at -5.313040 0.386037 2.538974 ESP Fit Center 2968 is at -5.609433 0.089643 2.538974 ESP Fit Center 2969 is at -5.832442 -0.265273 2.538974 ESP Fit Center 2970 is at -5.970883 -0.660915 2.538974 ESP Fit Center 2971 is at -6.017815 -1.077443 2.538974 ESP Fit Center 2972 is at -5.970883 -1.493972 2.538974 ESP Fit Center 2973 is at -5.832442 -1.889613 2.538974 ESP Fit Center 2974 is at -5.609433 -2.244530 2.538974 ESP Fit Center 2975 is at -4.856618 0.706192 2.111734 ESP Fit Center 2976 is at -5.223432 0.511720 2.111734 ESP Fit Center 2977 is at -5.539864 0.242940 2.111734 ESP Fit Center 2978 is at -5.791119 -0.087580 2.111734 ESP Fit Center 2979 is at -5.965447 -0.464384 2.111734 ESP Fit Center 2980 is at -6.054698 -0.869855 2.111734 ESP Fit Center 2981 is at -6.054698 -1.285032 2.111734 ESP Fit Center 2982 is at -5.965447 -1.690502 2.111734 ESP Fit Center 2983 is at -5.791119 -2.067307 2.111734 ESP Fit Center 2984 is at -5.313040 0.386037 1.684494 ESP Fit Center 2985 is at -5.609433 0.089643 1.684494 ESP Fit Center 2986 is at -5.832442 -0.265273 1.684494 ESP Fit Center 2987 is at -5.970883 -0.660915 1.684494 ESP Fit Center 2988 is 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-1.648209 -1.724516 3.590613 ESP Fit Center 3007 is at -1.172557 -1.307987 3.361869 ESP Fit Center 3008 is at -1.244750 -0.898555 3.361869 ESP Fit Center 3009 is at -1.452625 -0.538506 3.361869 ESP Fit Center 3010 is at -1.771107 -0.271268 3.361869 ESP Fit Center 3011 is at -2.161783 -0.129074 3.361869 ESP Fit Center 3012 is at -2.577531 -0.129074 3.361869 ESP Fit Center 3013 is at -1.771107 -2.344707 3.361869 ESP Fit Center 3014 is at -1.452625 -2.077469 3.361869 ESP Fit Center 3015 is at -1.244750 -1.717420 3.361869 ESP Fit Center 3016 is at -0.868540 -1.307987 3.057853 ESP Fit Center 3017 is at -0.929346 -0.885074 3.057853 ESP Fit Center 3018 is at -1.106837 -0.496423 3.057853 ESP Fit Center 3019 is at -1.386635 -0.173519 3.057853 ESP Fit Center 3020 is at -1.746071 0.057476 3.057853 ESP Fit Center 3021 is at -2.156026 0.177850 3.057853 ESP Fit Center 3022 is at -2.583288 0.177850 3.057853 ESP Fit Center 3023 is at -1.746071 -2.673451 3.057853 ESP Fit Center 3024 is at -1.386635 -2.442456 3.057853 ESP Fit Center 3025 is at -1.106837 -2.119552 3.057853 ESP Fit Center 3026 is at -0.929346 -1.730901 3.057853 ESP Fit Center 3027 is at -0.639797 -1.307987 2.693810 ESP Fit Center 3028 is at -0.690063 -0.894005 2.693810 ESP Fit Center 3029 is at -0.837942 -0.504081 2.693810 ESP Fit Center 3030 is at -2.578169 0.409260 2.693810 ESP Fit Center 3031 is at -1.756240 -2.925435 2.693810 ESP Fit Center 3032 is at -1.386984 -2.731634 2.693810 ESP Fit Center 3033 is at -1.074838 -2.455097 2.693810 ESP Fit Center 3034 is at -0.837942 -2.111894 2.693810 ESP Fit Center 3035 is at -0.690063 -1.721970 2.693810 ESP Fit Center 3036 is at -0.497795 -1.307987 2.287993 ESP Fit Center 3037 is at -0.544727 -0.891459 2.287993 ESP Fit Center 3038 is at -1.557487 -2.994476 2.287993 ESP Fit Center 3039 is at -1.202570 -2.771468 2.287993 ESP Fit Center 3040 is at -0.906177 -2.475074 2.287993 ESP Fit Center 3041 is at -0.683168 -2.120158 2.287993 ESP Fit Center 3042 is at -0.544727 -1.724516 2.287993 ESP Fit Center 3043 is at -1.126675 -2.771339 1.860753 ESP Fit Center 3044 is at -0.841158 -2.469922 1.860753 ESP Fit Center 3045 is at -0.627112 -2.114174 1.860753 ESP Fit Center 3046 is at -1.202570 -2.771468 1.433513 ESP Fit Center 3047 is at -0.906177 -2.475074 1.433513 ESP Fit Center 3048 is at -1.074838 -2.455097 1.027696 ESP Fit Center 3049 is at -3.717832 -3.052674 3.526207 ESP Fit Center 3050 is at -3.290592 -3.052674 3.526207 ESP Fit Center 3051 is at -4.225660 -3.099202 3.384205 ESP Fit Center 3052 is at -3.920740 -3.404122 3.384205 ESP Fit Center 3053 is at -3.504212 -3.515730 3.384205 ESP Fit Center 3054 is at -3.087683 -3.404122 3.384205 ESP Fit Center 3055 is at -2.782764 -3.099202 3.384205 ESP Fit Center 3056 is at -4.629118 -3.092106 3.155461 ESP Fit Center 3057 is at -4.421244 -3.452155 3.155461 ESP Fit Center 3058 is at -4.102762 -3.719393 3.155461 ESP Fit Center 3059 is at -3.712086 -3.861587 3.155461 ESP Fit Center 3060 is at -3.296338 -3.861587 3.155461 ESP Fit Center 3061 is at -2.905662 -3.719393 3.155461 ESP Fit Center 3062 is at -2.587180 -3.452155 3.155461 ESP Fit Center 3063 is at -2.379305 -3.092106 3.155461 ESP Fit Center 3064 is at -4.944523 -3.105587 2.851445 ESP Fit Center 3065 is at -4.767031 -3.494238 2.851445 ESP Fit Center 3066 is at -4.487234 -3.817142 2.851445 ESP Fit Center 3067 is at -4.127798 -4.048137 2.851445 ESP Fit Center 3068 is at -3.717843 -4.168511 2.851445 ESP Fit Center 3069 is at -3.290581 -4.168511 2.851445 ESP Fit Center 3070 is at -2.880626 -4.048137 2.851445 ESP Fit Center 3071 is at -2.521190 -3.817142 2.851445 ESP Fit Center 3072 is at -2.241392 -3.494238 2.851445 ESP Fit Center 3073 is at -2.063901 -3.105587 2.851445 ESP Fit Center 3074 is at -5.183806 -3.096656 2.487402 ESP Fit Center 3075 is at -5.035927 -3.486580 2.487402 ESP Fit Center 3076 is at -4.799031 -3.829783 2.487402 ESP Fit Center 3077 is at -4.486884 -4.106321 2.487402 ESP Fit Center 3078 is at -4.117629 -4.300121 2.487402 ESP Fit Center 3079 is at -3.712723 -4.399921 2.487402 ESP Fit Center 3080 is at -3.295700 -4.399921 2.487402 ESP Fit Center 3081 is at -2.890795 -4.300121 2.487402 ESP Fit Center 3082 is at -2.521539 -4.106321 2.487402 ESP Fit Center 3083 is at -2.209393 -3.829783 2.487402 ESP Fit Center 3084 is at -1.972497 -3.486580 2.487402 ESP Fit Center 3085 is at -5.329142 -3.099202 2.081585 ESP Fit Center 3086 is at -5.190701 -3.494844 2.081585 ESP Fit Center 3087 is at -4.967692 -3.849760 2.081585 ESP Fit Center 3088 is at -4.671298 -4.146154 2.081585 ESP Fit Center 3089 is at -4.316382 -4.369163 2.081585 ESP Fit Center 3090 is at -3.920740 -4.507604 2.081585 ESP Fit Center 3091 is at -3.504212 -4.554535 2.081585 ESP Fit Center 3092 is at -3.087683 -4.507604 2.081585 ESP Fit Center 3093 is at -2.692042 -4.369163 2.081585 ESP Fit Center 3094 is at -2.337125 -4.146154 2.081585 ESP Fit Center 3095 is at -2.040732 -3.849760 2.081585 ESP Fit Center 3096 is at -1.817723 -3.494844 2.081585 ESP Fit Center 3097 is at -5.412957 -2.890262 1.654345 ESP Fit Center 3098 is at -5.323706 -3.295732 1.654345 ESP Fit Center 3099 is at -5.149378 -3.672537 1.654345 ESP Fit Center 3100 is at -4.898123 -4.003056 1.654345 ESP Fit Center 3101 is at -4.581691 -4.271836 1.654345 ESP Fit Center 3102 is at -4.214877 -4.466309 1.654345 ESP Fit Center 3103 is at -3.814833 -4.577380 1.654345 ESP Fit Center 3104 is at -3.400265 -4.599858 1.654345 ESP Fit Center 3105 is at -2.990557 -4.532689 1.654345 ESP Fit Center 3106 is at -2.604868 -4.379017 1.654345 ESP Fit Center 3107 is at -2.261230 -4.146025 1.654345 ESP Fit Center 3108 is at -1.975713 -3.844608 1.654345 ESP Fit Center 3109 is at -1.761667 -3.488861 1.654345 ESP Fit Center 3110 is at -5.329142 -3.099202 1.227105 ESP Fit Center 3111 is at -5.190701 -3.494844 1.227105 ESP Fit Center 3112 is at -4.967692 -3.849760 1.227105 ESP Fit Center 3113 is at -4.671298 -4.146154 1.227105 ESP Fit Center 3114 is at -4.316382 -4.369163 1.227105 ESP Fit Center 3115 is at -3.920740 -4.507604 1.227105 ESP Fit Center 3116 is at -3.504212 -4.554535 1.227105 ESP Fit Center 3117 is at -3.087683 -4.507604 1.227105 ESP Fit Center 3118 is at -2.692042 -4.369163 1.227105 ESP Fit Center 3119 is at -2.337125 -4.146154 1.227105 ESP Fit Center 3120 is at -2.040732 -3.849760 1.227105 ESP Fit Center 3121 is at -1.817723 -3.494844 1.227105 ESP Fit Center 3122 is at -5.183806 -3.096656 0.821288 ESP Fit Center 3123 is at -5.035927 -3.486580 0.821288 ESP Fit Center 3124 is at -4.799031 -3.829783 0.821288 ESP Fit Center 3125 is at -4.486884 -4.106321 0.821288 ESP Fit Center 3126 is at -4.117629 -4.300121 0.821288 ESP Fit Center 3127 is at -3.712723 -4.399921 0.821288 ESP Fit Center 3128 is at -3.295700 -4.399921 0.821288 ESP Fit Center 3129 is at -2.890795 -4.300121 0.821288 ESP Fit Center 3130 is at -2.521539 -4.106321 0.821288 ESP Fit Center 3131 is at -2.209393 -3.829783 0.821288 ESP Fit Center 3132 is at -1.972497 -3.486580 0.821288 ESP Fit Center 3133 is at -4.767031 -3.494238 0.457245 ESP Fit Center 3134 is at -4.487234 -3.817142 0.457245 ESP Fit Center 3135 is at -4.127798 -4.048137 0.457245 ESP Fit Center 3136 is at -3.717843 -4.168511 0.457245 ESP Fit Center 3137 is at -3.290581 -4.168511 0.457245 ESP Fit Center 3138 is at -2.880626 -4.048137 0.457245 ESP Fit Center 3139 is at -2.521190 -3.817142 0.457245 ESP Fit Center 3140 is at -4.102762 -3.719393 0.153229 ESP Fit Center 3141 is at -3.712086 -3.861587 0.153229 ESP Fit Center 3142 is at -3.296338 -3.861587 0.153229 ESP Fit Center 3143 is at 0.247067 2.965296 2.853607 ESP Fit Center 3144 is at -0.158628 2.856590 2.853607 ESP Fit Center 3145 is at -0.455617 2.559601 2.853607 ESP Fit Center 3146 is at 1.163559 2.922934 2.710008 ESP Fit Center 3147 is at 0.845265 3.190015 2.710008 ESP Fit Center 3148 is at -0.351131 3.190015 2.710008 ESP Fit Center 3149 is at -0.669425 2.922934 2.710008 ESP Fit Center 3150 is at -0.877177 2.563098 2.710008 ESP Fit Center 3151 is at -0.949328 2.153906 2.710008 ESP Fit Center 3152 is at 1.577437 2.962922 2.513078 ESP Fit Center 3153 is at 1.309833 3.291851 2.513078 ESP Fit Center 3154 is at -0.960751 3.136539 2.513078 ESP Fit Center 3155 is at -1.181073 2.774235 2.513078 ESP Fit Center 3156 is at -1.295476 2.365924 2.513078 ESP Fit Center 3157 is at -1.295476 1.941889 2.513078 ESP Fit Center 3158 is at 1.946293 2.972211 2.266826 ESP Fit Center 3159 is at 1.721600 3.329807 2.266826 ESP Fit Center 3160 is at -1.227466 3.329807 2.266826 ESP Fit Center 3161 is at -1.452159 2.972211 2.266826 ESP Fit Center 3162 is at -1.591646 2.573580 2.266826 ESP Fit Center 3163 is at -1.638932 2.153906 2.266826 ESP Fit Center 3164 is at -1.591646 1.734232 2.266826 ESP Fit Center 3165 is at 2.384292 2.565823 1.976267 ESP Fit Center 3166 is at 2.267714 2.962851 1.976267 ESP Fit Center 3167 is at 2.078105 3.330643 1.976267 ESP Fit Center 3168 is at -1.463824 3.499366 1.976267 ESP Fit Center 3169 is at -1.687536 3.151263 1.976267 ESP Fit Center 3170 is at -1.841326 2.767114 1.976267 ESP Fit Center 3171 is at -1.919636 2.360801 1.976267 ESP Fit Center 3172 is at -1.919636 1.947011 1.976267 ESP Fit Center 3173 is at 2.669877 2.153906 1.647313 ESP Fit Center 3174 is at 2.635027 2.563363 1.647313 ESP Fit Center 3175 is at 2.531480 2.961041 1.647313 ESP Fit Center 3176 is at 2.362214 3.335499 1.647313 ESP Fit Center 3177 is at -1.760255 3.510619 1.647313 ESP Fit Center 3178 is at -1.960667 3.151865 1.647313 ESP Fit Center 3179 is at -2.097566 2.764401 1.647313 ESP Fit Center 3180 is at 2.834554 2.563724 1.286663 ESP Fit Center 3181 is at 2.738588 2.963450 1.286663 ESP Fit Center 3182 is at 2.581272 3.343243 1.286663 ESP Fit Center 3183 is at 2.366481 3.693751 1.286663 ESP Fit Center 3184 is at -1.872347 3.693751 1.286663 ESP Fit Center 3185 is at -2.087139 3.343243 1.286663 ESP Fit Center 3186 is at 2.979542 2.565761 0.901657 ESP Fit Center 3187 is at 2.887639 2.968415 0.901657 ESP Fit Center 3188 is at 2.736750 3.352874 0.901657 ESP Fit Center 3189 is at 2.530245 3.710551 0.901657 ESP Fit Center 3190 is at -2.036112 3.710551 0.901657 ESP Fit Center 3191 is at 3.067374 2.568969 0.500134 ESP Fit Center 3192 is at 2.976885 2.975186 0.500134 ESP Fit Center 3193 is at 2.828215 3.363899 0.500134 ESP Fit Center 3194 is at 2.624533 3.726823 0.500134 ESP Fit Center 3195 is at -2.009241 3.896170 0.500134 ESP Fit Center 3196 is at 3.010407 2.965296 0.090268 ESP Fit Center 3197 is at 2.866807 3.350301 0.090268 ESP Fit Center 3198 is at 2.669877 3.710952 0.090268 ESP Fit Center 3199 is at 2.423626 4.039905 0.090268 ESP Fit Center 3200 is at -1.929492 4.039905 0.090268 ESP Fit Center 3201 is at 2.624533 3.726823 -0.319599 ESP Fit Center 3202 is at 2.370178 4.056222 -0.319599 ESP Fit Center 3203 is at -1.731521 4.206125 -0.319599 ESP Fit Center 3204 is at 1.969981 4.314372 -0.721122 ESP Fit Center 3205 is at -1.475847 4.314372 -0.721122 ESP Fit Center 3206 is at -1.778604 4.033455 -0.721122 ESP Fit Center 3207 is at 1.436404 4.488112 -1.106128 ESP Fit Center 3208 is at -0.942270 4.488112 -1.106128 ESP Fit Center 3209 is at -1.292778 4.273321 -1.106128 ESP Fit Center 3210 is at -1.605369 4.006342 -1.106128 ESP Fit Center 3211 is at 1.150427 4.402005 -1.466778 ESP Fit Center 3212 is at 0.757503 4.522337 -1.466778 ESP Fit Center 3213 is at 0.349894 4.574533 -1.466778 ESP Fit Center 3214 is at -0.060673 4.557093 -1.466778 ESP Fit Center 3215 is at -0.462387 4.470517 -1.466778 ESP Fit Center 3216 is at -0.843691 4.317296 -1.466778 ESP Fit Center 3217 is at -1.193616 4.101839 -1.466778 ESP Fit Center 3218 is at -1.502096 3.830343 -1.466778 ESP Fit Center 3219 is at 0.760210 4.269111 -1.795731 ESP Fit Center 3220 is at 0.350632 4.328000 -1.795731 ESP Fit Center 3221 is at -0.062690 4.308311 -1.795731 ESP Fit Center 3222 is at -0.464816 4.210756 -1.795731 ESP Fit Center 3223 is at -0.841212 4.038861 -1.795731 ESP Fit Center 3224 is at -1.178276 3.798840 -1.795731 ESP Fit Center 3225 is at 0.247067 4.039905 -2.086291 ESP Fit Center 3226 is at -0.172607 3.992619 -2.086291 ESP Fit Center 3227 is at -0.571237 3.853133 -2.086291 ESP Fit Center 3228 is at -0.928834 3.628440 -2.086291 ESP Fit Center 3229 is at -1.227466 3.329807 -2.086291 ESP Fit Center 3230 is at 0.140810 3.707322 -2.332542 ESP Fit Center 3231 is at -0.274356 3.621049 -2.332542 ESP Fit Center 3232 is at -0.650851 3.425966 -2.332542 ESP Fit Center 3233 is at -0.960751 3.136539 -2.332542 ESP Fit Center 3234 is at 0.039315 3.332126 -2.529472 ESP Fit Center 3235 is at -0.351131 3.190015 -2.529472 ESP Fit Center 3236 is at -0.669425 2.922934 -2.529472 ESP Fit Center 3237 is at -0.877177 2.563098 -2.529472 ESP Fit Center 3238 is at -0.949328 2.153906 -2.529472 ESP Fit Center 3239 is at -0.877177 1.744715 -2.529472 ESP Fit Center 3240 is at -0.669425 1.384878 -2.529472 ESP Fit Center 3241 is at -0.351131 1.117798 -2.529472 ESP Fit Center 3242 is at -0.158628 2.856590 -2.673072 ESP Fit Center 3243 is at -0.455617 2.559601 -2.673072 ESP Fit Center 3244 is at -0.564323 2.153906 -2.673072 ESP Fit Center 3245 is at -0.455617 1.748211 -2.673072 ESP Fit Center 3246 is at 0.242770 3.447614 2.748206 ESP Fit Center 3247 is at 0.654369 3.447614 2.710066 ESP Fit Center 3248 is at 0.448570 3.804069 2.710066 ESP Fit Center 3249 is at 0.036971 3.804069 2.710066 ESP Fit Center 3250 is at -0.168829 3.447614 2.710066 ESP Fit Center 3251 is at 1.051951 3.447614 2.596944 ESP Fit Center 3252 is at 0.943542 3.852205 2.596944 ESP Fit Center 3253 is at 0.647361 4.148386 2.596944 ESP Fit Center 3254 is at 0.242770 4.256795 2.596944 ESP Fit Center 3255 is at -0.161821 4.148386 2.596944 ESP Fit Center 3256 is at -0.458001 3.852205 2.596944 ESP Fit Center 3257 is at -0.566411 3.447614 2.596944 ESP Fit Center 3258 is at 1.421978 3.447614 2.412693 ESP Fit Center 3259 is at 1.342349 3.873593 2.412693 ESP Fit Center 3260 is at 1.114215 4.242041 2.412693 ESP Fit Center 3261 is at 0.768388 4.503198 2.412693 ESP Fit Center 3262 is at 0.351574 4.621792 2.412693 ESP Fit Center 3263 is at -0.079935 4.581807 2.412693 ESP Fit Center 3264 is at -0.467861 4.388642 2.412693 ESP Fit Center 3265 is at -0.759813 4.068387 2.412693 ESP Fit Center 3266 is at -0.916360 3.664293 2.412693 ESP Fit Center 3267 is at 1.690720 3.872770 2.163586 ESP Fit Center 3268 is at 1.512288 4.263483 2.163586 ESP Fit Center 3269 is at 1.231006 4.588099 2.163586 ESP Fit Center 3270 is at 0.869664 4.820320 2.163586 ESP Fit Center 3271 is at 0.457534 4.941332 2.163586 ESP Fit Center 3272 is at 0.028006 4.941332 2.163586 ESP Fit Center 3273 is at -0.384124 4.820320 2.163586 ESP Fit Center 3274 is at -0.745466 4.588099 2.163586 ESP Fit Center 3275 is at -1.026747 4.263483 2.163586 ESP Fit Center 3276 is at -1.205180 3.872770 2.163586 ESP Fit Center 3277 is at 1.982145 3.859853 1.858108 ESP Fit Center 3278 is at 1.840191 4.249869 1.858108 ESP Fit Center 3279 is at 1.612119 4.596635 1.858108 ESP Fit Center 3280 is at 1.310226 4.881456 1.858108 ESP Fit Center 3281 is at 0.950786 5.088979 1.858108 ESP Fit Center 3282 is at 0.553176 5.208016 1.858108 ESP Fit Center 3283 is at 0.138833 5.232148 1.858108 ESP Fit Center 3284 is at -0.269907 5.160076 1.858108 ESP Fit Center 3285 is at -0.651009 4.995685 1.858108 ESP Fit Center 3286 is at -0.983927 4.747837 1.858108 ESP Fit Center 3287 is at -1.250713 4.429894 1.858108 ESP Fit Center 3288 is at -1.436985 4.058995 1.858108 ESP Fit Center 3289 is at -1.532702 3.655137 1.858108 ESP Fit Center 3290 is at 2.204118 3.864511 1.506660 ESP Fit Center 3291 is at 2.074580 4.263188 1.506660 ESP Fit Center 3292 is at 1.864983 4.626221 1.506660 ESP Fit Center 3293 is at 1.584488 4.937743 1.506660 ESP Fit Center 3294 is at 1.245353 5.184139 1.506660 ESP Fit Center 3295 is at 0.862400 5.354640 1.506660 ESP Fit Center 3296 is at 0.452367 5.441795 1.506660 ESP Fit Center 3297 is at 0.033173 5.441795 1.506660 ESP Fit Center 3298 is at -0.376860 5.354640 1.506660 ESP Fit Center 3299 is at -0.759813 5.184139 1.506660 ESP Fit Center 3300 is at -1.098948 4.937743 1.506660 ESP Fit Center 3301 is at -1.379443 4.626221 1.506660 ESP Fit Center 3302 is at -1.589040 4.263188 1.506660 ESP Fit Center 3303 is at -1.718578 3.864511 1.506660 ESP Fit Center 3304 is at 2.355862 3.867934 1.121212 ESP Fit Center 3305 is at 2.233259 4.272101 1.121212 ESP Fit Center 3306 is at 2.034163 4.644584 1.121212 ESP Fit Center 3307 is at 1.766224 4.971068 1.121212 ESP Fit Center 3308 is at 1.439740 5.239007 1.121212 ESP Fit Center 3309 is at 1.067258 5.438103 1.121212 ESP Fit Center 3310 is at 0.663090 5.560706 1.121212 ESP Fit Center 3311 is at 0.242770 5.602103 1.121212 ESP Fit Center 3312 is at -0.177550 5.560706 1.121212 ESP Fit Center 3313 is at -0.581717 5.438103 1.121212 ESP Fit Center 3314 is at -0.954200 5.239007 1.121212 ESP Fit Center 3315 is at -1.280684 4.971068 1.121212 ESP Fit Center 3316 is at -1.548622 4.644584 1.121212 ESP Fit Center 3317 is at -1.747719 4.272101 1.121212 ESP Fit Center 3318 is at -1.870321 3.867934 1.121212 ESP Fit Center 3319 is at 2.313443 4.276587 0.714888 ESP Fit Center 3320 is at 2.119140 4.653483 0.714888 ESP Fit Center 3321 is at 1.857019 4.986797 0.714888 ESP Fit Center 3322 is at 1.536555 5.264481 0.714888 ESP Fit Center 3323 is at 1.169330 5.476498 0.714888 ESP Fit Center 3324 is at 0.768617 5.615186 0.714888 ESP Fit Center 3325 is at 0.348899 5.675532 0.714888 ESP Fit Center 3326 is at -0.074655 5.655356 0.714888 ESP Fit Center 3327 is at -0.486737 5.555386 0.714888 ESP Fit Center 3328 is at -0.872452 5.379236 0.714888 ESP Fit Center 3329 is at -1.217860 5.133272 0.714888 ESP Fit Center 3330 is at -1.510478 4.826383 0.714888 ESP Fit Center 3331 is at -1.739728 4.469663 0.714888 ESP Fit Center 3332 is at -1.897326 4.076003 0.714888 ESP Fit Center 3333 is at 2.313443 4.276587 0.301525 ESP Fit Center 3334 is at 2.119140 4.653483 0.301525 ESP Fit Center 3335 is at 1.857019 4.986797 0.301525 ESP Fit Center 3336 is at 1.536555 5.264481 0.301525 ESP Fit Center 3337 is at 1.169330 5.476498 0.301525 ESP Fit Center 3338 is at 0.768617 5.615186 0.301525 ESP Fit Center 3339 is at 0.348899 5.675532 0.301525 ESP Fit Center 3340 is at -0.074655 5.655356 0.301525 ESP Fit Center 3341 is at -0.486737 5.555386 0.301525 ESP Fit Center 3342 is at -0.872452 5.379236 0.301525 ESP Fit Center 3343 is at -1.217860 5.133272 0.301525 ESP Fit Center 3344 is at -1.510478 4.826383 0.301525 ESP Fit Center 3345 is at -1.739728 4.469663 0.301525 ESP Fit Center 3346 is at -1.897326 4.076003 0.301525 ESP Fit Center 3347 is at 2.233259 4.272101 -0.104799 ESP Fit Center 3348 is at 2.034163 4.644584 -0.104799 ESP Fit Center 3349 is at 1.766224 4.971068 -0.104799 ESP Fit Center 3350 is at 1.439740 5.239007 -0.104799 ESP Fit Center 3351 is at 1.067258 5.438103 -0.104799 ESP Fit Center 3352 is at 0.663090 5.560706 -0.104799 ESP Fit Center 3353 is at 0.242770 5.602103 -0.104799 ESP Fit Center 3354 is at -0.177550 5.560706 -0.104799 ESP Fit Center 3355 is at -0.581717 5.438103 -0.104799 ESP Fit Center 3356 is at -0.954200 5.239007 -0.104799 ESP Fit Center 3357 is at -1.280684 4.971068 -0.104799 ESP Fit Center 3358 is at -1.548622 4.644584 -0.104799 ESP Fit Center 3359 is at -1.747719 4.272101 -0.104799 ESP Fit Center 3360 is at 1.864983 4.626221 -0.490247 ESP Fit Center 3361 is at 1.584488 4.937743 -0.490247 ESP Fit Center 3362 is at 1.245353 5.184139 -0.490247 ESP Fit Center 3363 is at 0.862400 5.354640 -0.490247 ESP Fit Center 3364 is at 0.452367 5.441795 -0.490247 ESP Fit Center 3365 is at 0.033173 5.441795 -0.490247 ESP Fit Center 3366 is at -0.376860 5.354640 -0.490247 ESP Fit Center 3367 is at -0.759813 5.184139 -0.490247 ESP Fit Center 3368 is at -1.098948 4.937743 -0.490247 ESP Fit Center 3369 is at -1.379443 4.626221 -0.490247 ESP Fit Center 3370 is at 1.612119 4.596635 -0.841695 ESP Fit Center 3371 is at 1.310226 4.881456 -0.841695 ESP Fit Center 3372 is at 0.950786 5.088979 -0.841695 ESP Fit Center 3373 is at 0.553176 5.208016 -0.841695 ESP Fit Center 3374 is at 0.138833 5.232148 -0.841695 ESP Fit Center 3375 is at -0.269907 5.160076 -0.841695 ESP Fit Center 3376 is at -0.651009 4.995685 -0.841695 ESP Fit Center 3377 is at -0.983927 4.747837 -0.841695 ESP Fit Center 3378 is at 1.231006 4.588099 -1.147174 ESP Fit Center 3379 is at 0.869664 4.820320 -1.147174 ESP Fit Center 3380 is at 0.457534 4.941332 -1.147174 ESP Fit Center 3381 is at 0.028006 4.941332 -1.147174 ESP Fit Center 3382 is at -0.384124 4.820320 -1.147174 ESP Fit Center 3383 is at -0.745466 4.588099 -1.147174 ESP Fit Center 3384 is at 0.351574 4.621792 -1.396280 ESP Fit Center 3385 is at 3.113402 2.918801 -0.102491 ESP Fit Center 3386 is at 2.903805 3.281833 -0.102491 ESP Fit Center 3387 is at 3.394684 2.523546 -0.487940 ESP Fit Center 3388 is at 3.272081 2.927714 -0.487940 ESP Fit Center 3389 is at 3.072985 3.300196 -0.487940 ESP Fit Center 3390 is at 2.805046 3.626680 -0.487940 ESP Fit Center 3391 is at 2.478562 3.894619 -0.487940 ESP Fit Center 3392 is at 3.471730 2.525341 -0.894264 ESP Fit Center 3393 is at 3.352265 2.932199 -0.894264 ESP Fit Center 3394 is at 3.157961 3.309096 -0.894264 ESP Fit Center 3395 is at 2.895841 3.642409 -0.894264 ESP Fit Center 3396 is at 2.575377 3.920093 -0.894264 ESP Fit Center 3397 is at 2.208152 4.132110 -0.894264 ESP Fit Center 3398 is at 3.512037 2.103226 -1.307626 ESP Fit Center 3399 is at 3.471730 2.525341 -1.307626 ESP Fit Center 3400 is at 3.352265 2.932199 -1.307626 ESP Fit Center 3401 is at 3.157961 3.309096 -1.307626 ESP Fit Center 3402 is at 2.895841 3.642409 -1.307626 ESP Fit Center 3403 is at 2.575377 3.920093 -1.307626 ESP Fit Center 3404 is at 2.208152 4.132110 -1.307626 ESP Fit Center 3405 is at 1.807439 4.270798 -1.307626 ESP Fit Center 3406 is at 3.436082 2.103226 -1.713950 ESP Fit Center 3407 is at 3.394684 2.523546 -1.713950 ESP Fit Center 3408 is at 3.272081 2.927714 -1.713950 ESP Fit Center 3409 is at 3.072985 3.300196 -1.713950 ESP Fit Center 3410 is at 2.805046 3.626680 -1.713950 ESP Fit Center 3411 is at 2.478562 3.894619 -1.713950 ESP Fit Center 3412 is at 2.106080 4.093715 -1.713950 ESP Fit Center 3413 is at 1.701912 4.216318 -1.713950 ESP Fit Center 3414 is at 1.281592 4.257716 -1.713950 ESP Fit Center 3415 is at 3.394684 1.682906 -1.713950 ESP Fit Center 3416 is at 3.286758 2.103226 -2.099399 ESP Fit Center 3417 is at 3.242940 2.520124 -2.099399 ESP Fit Center 3418 is at 3.113402 2.918801 -2.099399 ESP Fit Center 3419 is at 2.903805 3.281833 -2.099399 ESP Fit Center 3420 is at 2.623310 3.593355 -2.099399 ESP Fit Center 3421 is at 2.284175 3.839751 -2.099399 ESP Fit Center 3422 is at 1.901222 4.010252 -2.099399 ESP Fit Center 3423 is at 1.491189 4.097408 -2.099399 ESP Fit Center 3424 is at 1.071995 4.097408 -2.099399 ESP Fit Center 3425 is at 0.661962 4.010252 -2.099399 ESP Fit Center 3426 is at 3.242940 1.686329 -2.099399 ESP Fit Center 3427 is at 3.069151 2.103226 -2.450846 ESP Fit Center 3428 is at 3.020967 2.515466 -2.450846 ESP Fit Center 3429 is at 2.879013 2.905481 -2.450846 ESP Fit Center 3430 is at 2.650941 3.252247 -2.450846 ESP Fit Center 3431 is at 2.349048 3.537068 -2.450846 ESP Fit Center 3432 is at 1.989608 3.744591 -2.450846 ESP Fit Center 3433 is at 1.591998 3.863628 -2.450846 ESP Fit Center 3434 is at 1.177655 3.887761 -2.450846 ESP Fit Center 3435 is at 0.768915 3.815689 -2.450846 ESP Fit Center 3436 is at 0.387813 3.651297 -2.450846 ESP Fit Center 3437 is at 3.020967 1.690987 -2.450846 ESP Fit Center 3438 is at 2.790670 2.103226 -2.756325 ESP Fit Center 3439 is at 2.729542 2.528383 -2.756325 ESP Fit Center 3440 is at 2.551110 2.919096 -2.756325 ESP Fit Center 3441 is at 2.269828 3.243711 -2.756325 ESP Fit Center 3442 is at 1.908486 3.475932 -2.756325 ESP Fit Center 3443 is at 1.496356 3.596944 -2.756325 ESP Fit Center 3444 is at 1.066828 3.596944 -2.756325 ESP Fit Center 3445 is at 0.654698 3.475932 -2.756325 ESP Fit Center 3446 is at 0.293356 3.243711 -2.756325 ESP Fit Center 3447 is at 0.012075 2.919096 -2.756325 ESP Fit Center 3448 is at -0.166358 2.528383 -2.756325 ESP Fit Center 3449 is at -0.227486 2.103226 -2.756325 ESP Fit Center 3450 is at -0.166358 1.678070 -2.756325 ESP Fit Center 3451 is at 0.012075 1.287357 -2.756325 ESP Fit Center 3452 is at 2.729542 1.678070 -2.756325 ESP Fit Center 3453 is at 2.460800 2.103226 -3.005431 ESP Fit Center 3454 is at 2.381171 2.529205 -3.005431 ESP Fit Center 3455 is at 2.153037 2.897654 -3.005431 ESP Fit Center 3456 is at 1.807210 3.158810 -3.005431 ESP Fit Center 3457 is at 1.390396 3.277404 -3.005431 ESP Fit Center 3458 is at 0.958887 3.237419 -3.005431 ESP Fit Center 3459 is at 0.570960 3.044255 -3.005431 ESP Fit Center 3460 is at 0.279009 2.723999 -3.005431 ESP Fit Center 3461 is at 0.122462 2.319905 -3.005431 ESP Fit Center 3462 is at 0.122462 1.886547 -3.005431 ESP Fit Center 3463 is at 0.279009 1.482453 -3.005431 ESP Fit Center 3464 is at 0.570960 1.162198 -3.005431 ESP Fit Center 3465 is at 2.381171 1.677247 -3.005431 ESP Fit Center 3466 is at 2.090773 2.103226 -3.189683 ESP Fit Center 3467 is at 1.982364 2.507817 -3.189683 ESP Fit Center 3468 is at 1.686183 2.803998 -3.189683 ESP Fit Center 3469 is at 1.281592 2.912408 -3.189683 ESP Fit Center 3470 is at 0.877001 2.803998 -3.189683 ESP Fit Center 3471 is at 0.580821 2.507817 -3.189683 ESP Fit Center 3472 is at 0.472411 2.103226 -3.189683 ESP Fit Center 3473 is at 0.580821 1.698636 -3.189683 ESP Fit Center 3474 is at 0.877001 1.402455 -3.189683 ESP Fit Center 3475 is at 1.281592 1.294045 -3.189683 ESP Fit Center 3476 is at 1.686183 1.402455 -3.189683 ESP Fit Center 3477 is at 1.982364 1.698636 -3.189683 ESP Fit Center 3478 is at 1.693191 2.103226 -3.302804 ESP Fit Center 3479 is at 1.487392 2.459681 -3.302804 ESP Fit Center 3480 is at 1.075793 2.459681 -3.302804 ESP Fit Center 3481 is at 0.869993 2.103226 -3.302804 ESP Fit Center 3482 is at 1.075793 1.746771 -3.302804 ESP Fit Center 3483 is at 1.487392 1.746771 -3.302804 ESP Fit Center 3484 is at 1.281592 2.103226 -3.340945 ESP Fit Center 3485 is at 0.567288 1.259244 3.542545 ESP Fit Center 3486 is at 0.978887 1.259244 3.504405 ESP Fit Center 3487 is at 0.773088 1.615699 3.504405 ESP Fit Center 3488 is at 0.361489 1.615699 3.504405 ESP Fit Center 3489 is at 0.155689 1.259244 3.504405 ESP Fit Center 3490 is at 0.361489 0.902789 3.504405 ESP Fit Center 3491 is at 0.773088 0.902789 3.504405 ESP Fit Center 3492 is at 1.376469 1.259244 3.391283 ESP Fit Center 3493 is at 1.268060 1.663834 3.391283 ESP Fit Center 3494 is at 0.971879 1.960015 3.391283 ESP Fit Center 3495 is at 0.567288 2.068425 3.391283 ESP Fit Center 3496 is at 0.162697 1.960015 3.391283 ESP Fit Center 3497 is at -0.133484 1.663834 3.391283 ESP Fit Center 3498 is at -0.241893 1.259244 3.391283 ESP Fit Center 3499 is at -0.133484 0.854653 3.391283 ESP Fit Center 3500 is at 0.162697 0.558472 3.391283 ESP Fit Center 3501 is at 0.567288 0.450062 3.391283 ESP Fit Center 3502 is at 0.971879 0.558472 3.391283 ESP Fit Center 3503 is at 1.268060 0.854653 3.391283 ESP Fit Center 3504 is at 1.746496 1.259244 3.207032 ESP Fit Center 3505 is at 1.666867 1.685223 3.207032 ESP Fit Center 3506 is at 1.438733 2.053671 3.207032 ESP Fit Center 3507 is at 1.092906 2.314827 3.207032 ESP Fit Center 3508 is at 0.676092 2.433421 3.207032 ESP Fit Center 3509 is at 0.244582 2.393436 3.207032 ESP Fit Center 3510 is at -0.143344 2.200272 3.207032 ESP Fit Center 3511 is at -0.435295 1.880017 3.207032 ESP Fit Center 3512 is at -0.591842 1.475923 3.207032 ESP Fit Center 3513 is at -0.591842 1.042565 3.207032 ESP Fit Center 3514 is at -0.435295 0.638471 3.207032 ESP Fit Center 3515 is at -0.143344 0.318215 3.207032 ESP Fit Center 3516 is at 0.244582 0.125051 3.207032 ESP Fit Center 3517 is at 0.676092 0.085066 3.207032 ESP Fit Center 3518 is at 1.092906 0.203660 3.207032 ESP Fit Center 3519 is at 1.438733 0.464816 3.207032 ESP Fit Center 3520 is at 1.666867 0.833265 3.207032 ESP Fit Center 3521 is at 2.076366 1.259244 2.957925 ESP Fit Center 3522 is at 2.015238 1.684400 2.957925 ESP Fit Center 3523 is at 1.836805 2.075113 2.957925 ESP Fit Center 3524 is at 1.555524 2.399729 2.957925 ESP Fit Center 3525 is at 1.194182 2.631950 2.957925 ESP Fit Center 3526 is at 0.782052 2.752962 2.957925 ESP Fit Center 3527 is at 0.352524 2.752962 2.957925 ESP Fit Center 3528 is at -0.059606 2.631950 2.957925 ESP Fit Center 3529 is at -0.420948 2.399729 2.957925 ESP Fit Center 3530 is at -0.702229 2.075113 2.957925 ESP Fit Center 3531 is at -0.880662 1.684400 2.957925 ESP Fit Center 3532 is at -0.941790 1.259244 2.957925 ESP Fit Center 3533 is at -0.880662 0.834087 2.957925 ESP Fit Center 3534 is at -0.702229 0.443374 2.957925 ESP Fit Center 3535 is at -0.420948 0.118758 2.957925 ESP Fit Center 3536 is at -0.059606 -0.113462 2.957925 ESP Fit Center 3537 is at 0.352524 -0.234474 2.957925 ESP Fit Center 3538 is at 0.782052 -0.234474 2.957925 ESP Fit Center 3539 is at 1.194182 -0.113462 2.957925 ESP Fit Center 3540 is at 1.555524 0.118758 2.957925 ESP Fit Center 3541 is at 1.836805 0.443374 2.957925 ESP Fit Center 3542 is at 2.015238 0.834087 2.957925 ESP Fit Center 3543 is at 2.354847 1.259244 2.652447 ESP Fit Center 3544 is at 2.306663 1.671483 2.652447 ESP Fit Center 3545 is at 2.164709 2.061499 2.652447 ESP Fit Center 3546 is at 1.936637 2.408264 2.652447 ESP Fit Center 3547 is at 1.634744 2.693086 2.652447 ESP Fit Center 3548 is at -1.112468 1.870625 2.652447 ESP Fit Center 3549 is at -1.208184 1.466767 2.652447 ESP Fit Center 3550 is at -1.208184 1.051721 2.652447 ESP Fit Center 3551 is at -0.326491 -0.288827 2.652447 ESP Fit Center 3552 is at 0.054610 -0.453219 2.652447 ESP Fit Center 3553 is at 0.463351 -0.525291 2.652447 ESP Fit Center 3554 is at 0.877694 -0.501158 2.652447 ESP Fit Center 3555 is at 2.164709 0.456989 2.652447 ESP Fit Center 3556 is at 2.306663 0.847004 2.652447 ESP Fit Center 3557 is at 2.572454 1.259244 2.300999 ESP Fit Center 3558 is at 2.528636 1.676141 2.300999 ESP Fit Center 3559 is at 2.399098 2.074818 2.300999 ESP Fit Center 3560 is at 2.189501 2.437851 2.300999 ESP Fit Center 3561 is at -0.052342 -0.647782 2.300999 ESP Fit Center 3562 is at 2.557777 2.083731 1.915551 ESP Fit Center 3563 is at 3.431036 1.583202 -1.649349 ESP Fit Center 3564 is at 3.335966 1.166674 -2.055166 ESP Fit Center 3565 is at 3.285700 1.580656 -2.055166 ESP Fit Center 3566 is at 3.285700 0.752691 -2.055166 ESP Fit Center 3567 is at 3.107223 1.166674 -2.419210 ESP Fit Center 3568 is at 3.046417 1.589587 -2.419210 ESP Fit Center 3569 is at 2.589128 0.032206 -2.419210 ESP Fit Center 3570 is at 2.868926 0.355109 -2.419210 ESP Fit Center 3571 is at 3.046417 0.743760 -2.419210 ESP Fit Center 3572 is at 2.803207 1.166674 -2.723226 ESP Fit Center 3573 is at 2.204656 0.129954 -2.723226 ESP Fit Center 3574 is at 2.523138 0.397192 -2.723226 ESP Fit Center 3575 is at 2.731013 0.757241 -2.723226 ESP Fit Center 3576 is at 2.439163 1.166674 -2.951969 ESP Fit Center 3577 is at 2.022635 0.445225 -2.951969 ESP Fit Center 3578 is at 2.327555 0.750145 -2.951969 ESP Fit Center 3579 is at 2.033346 1.166674 -3.093971 ESP Fit Center 3580 is at 1.392486 0.796673 -3.093971 ESP Fit Center 3581 is at 1.819726 0.796673 -3.093971 ESP Fit Center 3582 is at 1.606106 1.166674 -3.142109 ESP Fit Center 3583 is at 1.932764 -0.439010 3.359237 ESP Fit Center 3584 is at 1.625825 -0.745949 3.359237 ESP Fit Center 3585 is at 2.567356 0.055821 3.223007 ESP Fit Center 3586 is at 2.136746 0.055821 3.223007 ESP Fit Center 3587 is at 1.732104 -0.091456 3.223007 ESP Fit Center 3588 is at 1.402237 -0.368248 3.223007 ESP Fit Center 3589 is at 1.186931 -0.741167 3.223007 ESP Fit Center 3590 is at 1.112157 -1.165236 3.223007 ESP Fit Center 3591 is at 1.186931 -1.589305 3.223007 ESP Fit Center 3592 is at 3.162051 0.237725 3.035560 ESP Fit Center 3593 is at 2.771338 0.399564 3.035560 ESP Fit Center 3594 is at 2.352051 0.454764 3.035560 ESP Fit Center 3595 is at 0.787251 -0.745949 3.035560 ESP Fit Center 3596 is at 0.732051 -1.165236 3.035560 ESP Fit Center 3597 is at 0.787251 -1.584523 3.035560 ESP Fit Center 3598 is at 0.949090 -1.975236 3.035560 ESP Fit Center 3599 is at 3.628947 0.338042 2.800102 ESP Fit Center 3600 is at 3.275934 0.577391 2.800102 ESP Fit Center 3601 is at 2.879720 0.735257 2.800102 ESP Fit Center 3602 is at 0.391226 -0.951984 2.800102 ESP Fit Center 3603 is at 0.391226 -1.378489 2.800102 ESP Fit Center 3604 is at 0.482912 -1.795022 2.800102 ESP Fit Center 3605 is at 0.661997 -2.182108 2.800102 ESP Fit Center 3606 is at 0.920107 -2.521646 2.800102 ESP Fit Center 3607 is at 4.299920 0.040833 2.520664 ESP Fit Center 3608 is at 4.045140 0.378218 2.520664 ESP Fit Center 3609 is at 3.732703 0.663042 2.520664 ESP Fit Center 3610 is at 3.373249 0.885606 2.520664 ESP Fit Center 3611 is at 0.404181 -2.371306 2.520664 ESP Fit Center 3612 is at 0.658962 -2.708691 2.520664 ESP Fit Center 3613 is at 0.971399 -2.993514 2.520664 ESP Fit Center 3614 is at 4.612707 0.058170 2.202025 ESP Fit Center 3615 is at 4.380509 0.413576 2.202025 ESP Fit Center 3616 is at 0.611122 -3.056389 2.202025 ESP Fit Center 3617 is at 0.946140 -3.317143 2.202025 ESP Fit Center 3618 is at 1.319507 -3.519199 2.202025 ESP Fit Center 3619 is at 5.033314 -0.338176 1.849638 ESP Fit Center 3620 is at 4.880100 0.052208 1.849638 ESP Fit Center 3621 is at 4.670413 0.415396 1.849638 ESP Fit Center 3622 is at 0.602587 -3.358995 1.849638 ESP Fit Center 3623 is at 0.949090 -3.595236 1.849638 ESP Fit Center 3624 is at 1.326932 -3.777196 1.849638 ESP Fit Center 3625 is at 1.727674 -3.900808 1.849638 ESP Fit Center 3626 is at 5.316289 -0.748640 1.469532 ESP Fit Center 3627 is at 5.229463 -0.340152 1.469532 ESP Fit Center 3628 is at 5.086630 0.052277 1.469532 ESP Fit Center 3629 is at 4.890572 0.421008 1.469532 ESP Fit Center 3630 is at 0.855366 -3.757570 1.469532 ESP Fit Center 3631 is at 1.230715 -3.940640 1.469532 ESP Fit Center 3632 is at 1.627889 -4.069690 1.469532 ESP Fit Center 3633 is at 2.039159 -4.142208 1.469532 ESP Fit Center 3634 is at 5.481651 -1.165236 1.068211 ESP Fit Center 3635 is at 5.453727 -0.748101 1.068211 ESP Fit Center 3636 is at 5.370453 -0.338410 1.068211 ESP Fit Center 3637 is at 5.233317 0.056526 1.068211 ESP Fit Center 3638 is at 0.668069 -3.803152 1.068211 ESP Fit Center 3639 is at 1.034694 -4.004068 1.068211 ESP Fit Center 3640 is at 1.424827 -4.154325 1.068211 ESP Fit Center 3641 is at 1.831507 -4.251241 1.068211 ESP Fit Center 3642 is at 2.247475 -4.293088 1.068211 ESP Fit Center 3643 is at 2.665310 -4.279119 1.068211 ESP Fit Center 3644 is at 5.453727 -1.582371 1.068211 ESP Fit Center 3645 is at 5.564332 -1.165236 0.652542 ESP Fit Center 3646 is at 5.536851 -0.745949 0.652542 ESP Fit Center 3647 is at 5.454876 -0.333837 0.652542 ESP Fit Center 3648 is at 5.319812 0.064051 0.652542 ESP Fit Center 3649 is at 0.745910 -3.947154 0.652542 ESP Fit Center 3650 is at 1.122764 -4.132997 0.652542 ESP Fit Center 3651 is at 1.520651 -4.268062 0.652542 ESP Fit Center 3652 is at 1.932764 -4.350036 0.652542 ESP Fit Center 3653 is at 2.352051 -4.377518 0.652542 ESP Fit Center 3654 is at 2.771338 -4.350036 0.652542 ESP Fit Center 3655 is at 3.581338 -4.132997 0.652542 ESP Fit Center 3656 is at 3.958192 -3.947154 0.652542 ESP Fit Center 3657 is at 5.133968 -2.771377 0.652542 ESP Fit Center 3658 is at 5.319812 -2.394523 0.652542 ESP Fit Center 3659 is at 5.454876 -1.996636 0.652542 ESP Fit Center 3660 is at 5.536851 -1.584523 0.652542 ESP Fit Center 3661 is at 5.592051 -1.165236 0.229638 ESP Fit Center 3662 is at 5.565451 -0.750914 0.229638 ESP Fit Center 3663 is at 5.486086 -0.343395 0.229638 ESP Fit Center 3664 is at 5.355261 0.050629 0.229638 ESP Fit Center 3665 is at 0.853427 -4.037818 0.229638 ESP Fit Center 3666 is at 1.233068 -4.205874 0.229638 ESP Fit Center 3667 is at 1.631083 -4.324003 0.229638 ESP Fit Center 3668 is at 4.679503 -3.419248 0.229638 ESP Fit Center 3669 is at 4.948631 -3.103114 0.229638 ESP Fit Center 3670 is at 5.175124 -2.755161 0.229638 ESP Fit Center 3671 is at 5.355261 -2.381101 0.229638 ESP Fit Center 3672 is at 5.486086 -1.987077 0.229638 ESP Fit Center 3673 is at 5.565451 -1.579558 0.229638 ESP Fit Center 3674 is at 5.564332 -1.165236 -0.193267 ESP Fit Center 3675 is at 5.536851 -0.745949 -0.193267 ESP Fit Center 3676 is at 5.454876 -0.333837 -0.193267 ESP Fit Center 3677 is at 5.319812 0.064051 -0.193267 ESP Fit Center 3678 is at 0.745910 -3.947154 -0.193267 ESP Fit Center 3679 is at 1.122764 -4.132997 -0.193267 ESP Fit Center 3680 is at 5.454876 -1.996636 -0.193267 ESP Fit Center 3681 is at 5.536851 -1.584523 -0.193267 ESP Fit Center 3682 is at 5.481651 -1.165236 -0.608936 ESP Fit Center 3683 is at 5.453727 -0.748101 -0.608936 ESP Fit Center 3684 is at 5.370453 -0.338410 -0.608936 ESP Fit Center 3685 is at 5.233317 0.056526 -0.608936 ESP Fit Center 3686 is at 0.668069 -3.803152 -0.608936 ESP Fit Center 3687 is at 1.034694 -4.004068 -0.608936 ESP Fit Center 3688 is at 5.316289 -0.748640 -1.010257 ESP Fit Center 3689 is at 5.229463 -0.340152 -1.010257 ESP Fit Center 3690 is at 5.086630 0.052277 -1.010257 ESP Fit Center 3691 is at 0.855366 -3.757570 -1.010257 ESP Fit Center 3692 is at 5.033314 -0.338176 -1.390362 ESP Fit Center 3693 is at 4.880100 0.052208 -1.390362 ESP Fit Center 3694 is at 4.612707 0.058170 -1.742749 ESP Fit Center 3695 is at 4.299920 0.040833 -2.061388 ESP Fit Center 3696 is at 4.045140 0.378218 -2.061388 ESP Fit Center 3697 is at 3.628947 0.338042 -2.340827 ESP Fit Center 3698 is at 3.162051 0.237725 -2.576285 ESP Fit Center 3699 is at 2.352051 -0.326663 -2.899962 ESP Fit Center 3700 is at 2.931828 -1.741171 3.880053 ESP Fit Center 3701 is at 3.346606 -1.741171 3.845684 ESP Fit Center 3702 is at 3.139217 -1.381963 3.845684 ESP Fit Center 3703 is at 2.724439 -1.381963 3.845684 ESP Fit Center 3704 is at 2.517050 -1.741171 3.845684 ESP Fit Center 3705 is at 2.724439 -2.100380 3.845684 ESP Fit Center 3706 is at 3.139217 -2.100380 3.845684 ESP Fit Center 3707 is at 3.750071 -1.741171 3.743513 ESP Fit Center 3708 is at 3.640447 -1.332050 3.743513 ESP Fit Center 3709 is at 3.340949 -1.032552 3.743513 ESP Fit Center 3710 is at 2.931828 -0.922928 3.743513 ESP Fit Center 3711 is at 2.522707 -1.032552 3.743513 ESP Fit Center 3712 is at 2.223209 -1.332050 3.743513 ESP Fit Center 3713 is at 2.113585 -1.741171 3.743513 ESP Fit Center 3714 is at 2.223209 -2.150292 3.743513 ESP Fit Center 3715 is at 2.522707 -2.449790 3.743513 ESP Fit Center 3716 is at 2.931828 -2.559414 3.743513 ESP Fit Center 3717 is at 3.340949 -2.449790 3.743513 ESP Fit Center 3718 is at 3.640447 -2.150292 3.743513 ESP Fit Center 3719 is at 4.131215 -1.741171 3.576327 ESP Fit Center 3720 is at 4.058883 -1.330956 3.576327 ESP Fit Center 3721 is at 3.850612 -0.970220 3.576327 ESP Fit Center 3722 is at 3.531522 -0.702471 3.576327 ESP Fit Center 3723 is at 3.140099 -0.560005 3.576327 ESP Fit Center 3724 is at 2.723557 -0.560005 3.576327 ESP Fit Center 3725 is at 2.332134 -0.702471 3.576327 ESP Fit Center 3726 is at 2.013044 -0.970220 3.576327 ESP Fit Center 3727 is at 1.804772 -1.330956 3.576327 ESP Fit Center 3728 is at 1.732441 -1.741171 3.576327 ESP Fit Center 3729 is at 1.804772 -2.151386 3.576327 ESP Fit Center 3730 is at 2.013044 -2.512122 3.576327 ESP Fit Center 3731 is at 2.332134 -2.779871 3.576327 ESP Fit Center 3732 is at 2.723557 -2.922337 3.576327 ESP Fit Center 3733 is at 3.140099 -2.922337 3.576327 ESP Fit Center 3734 is at 3.531522 -2.779871 3.576327 ESP Fit Center 3735 is at 3.850612 -2.512122 3.576327 ESP Fit Center 3736 is at 4.058883 -2.151386 3.576327 ESP Fit Center 3737 is at 4.479644 -1.741171 3.348687 ESP Fit Center 3738 is at 4.422247 -1.323575 3.348687 ESP Fit Center 3739 is at 4.254312 -0.936951 3.348687 ESP Fit Center 3740 is at 3.988295 -0.609971 3.348687 ESP Fit Center 3741 is at 3.643924 -0.366888 3.348687 ESP Fit Center 3742 is at 3.246740 -0.225729 3.348687 ESP Fit Center 3743 is at 2.826201 -0.196963 3.348687 ESP Fit Center 3744 is at 2.413496 -0.282725 3.348687 ESP Fit Center 3745 is at 1.398428 -1.530410 3.348687 ESP Fit Center 3746 is at 1.398428 -1.951932 3.348687 ESP Fit Center 3747 is at 1.512154 -2.357823 3.348687 ESP Fit Center 3748 is at 1.731170 -2.717979 3.348687 ESP Fit Center 3749 is at 2.039233 -3.005690 3.348687 ESP Fit Center 3750 is at 2.413496 -3.199618 3.348687 ESP Fit Center 3751 is at 2.826201 -3.285379 3.348687 ESP Fit Center 3752 is at 3.246740 -3.256613 3.348687 ESP Fit Center 3753 is at 3.643924 -3.115454 3.348687 ESP Fit Center 3754 is at 3.988295 -2.872371 3.348687 ESP Fit Center 3755 is at 4.254312 -2.545391 3.348687 ESP Fit Center 3756 is at 4.422247 -2.158767 3.348687 ESP Fit Center 3757 is at 4.785852 -1.741171 3.066803 ESP Fit Center 3758 is at 4.735877 -1.313604 3.066803 ESP Fit Center 3759 is at 4.588645 -0.909087 3.066803 ESP Fit Center 3760 is at 4.352093 -0.549427 3.066803 ESP Fit Center 3761 is at 4.038974 -0.254015 3.066803 ESP Fit Center 3762 is at 3.666169 -0.038776 3.066803 ESP Fit Center 3763 is at 1.189615 -2.375285 3.066803 ESP Fit Center 3764 is at 1.382813 -2.759974 3.066803 ESP Fit Center 3765 is at 1.659519 -3.089739 3.066803 ESP Fit Center 3766 is at 2.004816 -3.346803 3.066803 ESP Fit Center 3767 is at 2.400088 -3.517307 3.066803 ESP Fit Center 3768 is at 2.824026 -3.592059 3.066803 ESP Fit Center 3769 is at 3.253776 -3.567029 3.066803 ESP Fit Center 3770 is at 3.666169 -3.443566 3.066803 ESP Fit Center 3771 is at 4.038974 -3.228327 3.066803 ESP Fit Center 3772 is at 4.352093 -2.932915 3.066803 ESP Fit Center 3773 is at 4.588645 -2.573256 3.066803 ESP Fit Center 3774 is at 4.735877 -2.168739 3.066803 ESP Fit Center 3775 is at 5.041487 -1.741171 2.738363 ESP Fit Center 3776 is at 4.998303 -1.316500 2.738363 ESP Fit Center 3777 is at 4.870516 -0.909215 2.738363 ESP Fit Center 3778 is at 4.663359 -0.535990 2.738363 ESP Fit Center 3779 is at 4.385314 -0.212105 2.738363 ESP Fit Center 3780 is at 4.047762 0.049179 2.738363 ESP Fit Center 3781 is at 1.331107 -3.115345 2.738363 ESP Fit Center 3782 is at 1.640493 -3.409439 2.738363 ESP Fit Center 3783 is at 2.002746 -3.635233 2.738363 ESP Fit Center 3784 is at 2.403036 -3.783484 2.738363 ESP Fit Center 3785 is at 2.824975 -3.848123 2.738363 ESP Fit Center 3786 is at 3.251289 -3.826503 2.738363 ESP Fit Center 3787 is at 3.664524 -3.719509 2.738363 ESP Fit Center 3788 is at 4.047762 -3.531522 2.738363 ESP Fit Center 3789 is at 4.385314 -3.270237 2.738363 ESP Fit Center 3790 is at 4.663359 -2.946353 2.738363 ESP Fit Center 3791 is at 4.870516 -2.573128 2.738363 ESP Fit Center 3792 is at 4.998303 -2.165842 2.738363 ESP Fit Center 3793 is at 5.239577 -1.741171 2.372326 ESP Fit Center 3794 is at 5.200283 -1.317123 2.372326 ESP Fit Center 3795 is at 5.083740 -0.907516 2.372326 ESP Fit Center 3796 is at 4.893916 -0.526298 2.372326 ESP Fit Center 3797 is at 4.637275 -0.186451 2.372326 ESP Fit Center 3798 is at 1.541099 -3.582794 2.372326 ESP Fit Center 3799 is at 1.903176 -3.806983 2.372326 ESP Fit Center 3800 is at 2.300283 -3.960823 2.372326 ESP Fit Center 3801 is at 2.718896 -4.039075 2.372326 ESP Fit Center 3802 is at 3.144760 -4.039075 2.372326 ESP Fit Center 3803 is at 3.563373 -3.960823 2.372326 ESP Fit Center 3804 is at 3.960480 -3.806983 2.372326 ESP Fit Center 3805 is at 4.322557 -3.582794 2.372326 ESP Fit Center 3806 is at 4.637275 -3.295891 2.372326 ESP Fit Center 3807 is at 4.893916 -2.956044 2.372326 ESP Fit Center 3808 is at 5.083740 -2.574826 2.372326 ESP Fit Center 3809 is at 5.200283 -2.165219 2.372326 ESP Fit Center 3810 is at 5.374717 -1.741171 1.978677 ESP Fit Center 3811 is at 5.337604 -1.316968 1.978677 ESP Fit Center 3812 is at 5.227392 -0.905654 1.978677 ESP Fit Center 3813 is at 5.047432 -0.519727 1.978677 ESP Fit Center 3814 is at 1.710384 -3.856775 1.978677 ESP Fit Center 3815 is at 2.096311 -4.036736 1.978677 ESP Fit Center 3816 is at 2.507625 -4.146947 1.978677 ESP Fit Center 3817 is at 2.931828 -4.184060 1.978677 ESP Fit Center 3818 is at 3.356031 -4.146947 1.978677 ESP Fit Center 3819 is at 3.767345 -4.036736 1.978677 ESP Fit Center 3820 is at 4.153272 -3.856775 1.978677 ESP Fit Center 3821 is at 4.502087 -3.612532 1.978677 ESP Fit Center 3822 is at 4.803189 -3.311430 1.978677 ESP Fit Center 3823 is at 5.047432 -2.962615 1.978677 ESP Fit Center 3824 is at 5.227392 -2.576688 1.978677 ESP Fit Center 3825 is at 5.337604 -2.165374 1.978677 ESP Fit Center 3826 is at 5.443221 -1.741171 1.568153 ESP Fit Center 3827 is at 5.407097 -1.316744 1.568153 ESP Fit Center 3828 is at 5.299764 -0.904526 1.568153 ESP Fit Center 3829 is at 2.196435 -4.142481 1.568153 ESP Fit Center 3830 is at 2.612836 -4.232223 1.568153 ESP Fit Center 3831 is at 3.038414 -4.250301 1.568153 ESP Fit Center 3832 is at 3.460926 -4.196196 1.568153 ESP Fit Center 3833 is at 3.868217 -4.071465 1.568153 ESP Fit Center 3834 is at 4.248570 -3.879695 1.568153 ESP Fit Center 3835 is at 4.591042 -3.626404 1.568153 ESP Fit Center 3836 is at 4.885781 -3.318878 1.568153 ESP Fit Center 3837 is at 5.124309 -2.965965 1.568153 ESP Fit Center 3838 is at 5.299764 -2.577816 1.568153 ESP Fit Center 3839 is at 5.407097 -2.165599 1.568153 ESP Fit Center 3840 is at 5.443221 -1.741171 1.151953 ESP Fit Center 3841 is at 3.038414 -4.250301 1.151953 ESP Fit Center 3842 is at 3.460926 -4.196196 1.151953 ESP Fit Center 3843 is at 3.868217 -4.071465 1.151953 ESP Fit Center 3844 is at 4.248570 -3.879695 1.151953 ESP Fit Center 3845 is at 4.591042 -3.626404 1.151953 ESP Fit Center 3846 is at 4.885781 -3.318878 1.151953 ESP Fit Center 3847 is at 5.124309 -2.965965 1.151953 ESP Fit Center 3848 is at 5.299764 -2.577816 1.151953 ESP Fit Center 3849 is at 5.407097 -2.165599 1.151953 ESP Fit Center 3850 is at 3.767345 -4.036736 0.741430 ESP Fit Center 3851 is at 4.153272 -3.856775 0.741430 ESP Fit Center 3852 is at 4.502087 -3.612532 0.741430 ESP Fit Center 3853 is at 4.803189 -3.311430 0.741430 ESP Fit Center 3854 is at 5.047432 -2.962615 0.741430 ESP Fit Center 3855 is at 5.227392 -2.576688 0.741430 ESP Fit Center 3856 is at 3.123827 1.077765 2.525674 ESP Fit Center 3857 is at 3.841761 0.779361 2.358488 ESP Fit Center 3858 is at 3.633489 1.140098 2.358488 ESP Fit Center 3859 is at 3.314399 1.407846 2.358488 ESP Fit Center 3860 is at 2.922977 1.550312 2.358488 ESP Fit Center 3861 is at 4.205124 0.786742 2.130849 ESP Fit Center 3862 is at 4.037189 1.173367 2.130849 ESP Fit Center 3863 is at 3.771172 1.500346 2.130849 ESP Fit Center 3864 is at 3.426801 1.743429 2.130849 ESP Fit Center 3865 is at 3.029618 1.884588 2.130849 ESP Fit Center 3866 is at 4.518754 0.796714 1.848964 ESP Fit Center 3867 is at 4.371522 1.201231 1.848964 ESP Fit Center 3868 is at 4.134970 1.560890 1.848964 ESP Fit Center 3869 is at 3.821852 1.856302 1.848964 ESP Fit Center 3870 is at 3.449047 2.071541 1.848964 ESP Fit Center 3871 is at 3.036653 2.195004 1.848964 ESP Fit Center 3872 is at 4.781180 0.793818 1.520524 ESP Fit Center 3873 is at 4.653393 1.201103 1.520524 ESP Fit Center 3874 is at 4.446237 1.574328 1.520524 ESP Fit Center 3875 is at 4.168191 1.898212 1.520524 ESP Fit Center 3876 is at 3.830639 2.159497 1.520524 ESP Fit Center 3877 is at 3.447401 2.347484 1.520524 ESP Fit Center 3878 is at 4.983160 0.793194 1.154487 ESP Fit Center 3879 is at 4.866617 1.202801 1.154487 ESP Fit Center 3880 is at 4.676793 1.584019 1.154487 ESP Fit Center 3881 is at 4.420152 1.923867 1.154487 ESP Fit Center 3882 is at 4.105435 2.210770 1.154487 ESP Fit Center 3883 is at 3.743357 2.434958 1.154487 ESP Fit Center 3884 is at 3.346251 2.588798 1.154487 ESP Fit Center 3885 is at 5.157594 0.369146 0.760838 ESP Fit Center 3886 is at 5.120481 0.793349 0.760838 ESP Fit Center 3887 is at 5.010270 1.204663 0.760838 ESP Fit Center 3888 is at 4.830309 1.590591 0.760838 ESP Fit Center 3889 is at 4.586067 1.939405 0.760838 ESP Fit Center 3890 is at 4.284964 2.240508 0.760838 ESP Fit Center 3891 is at 3.936150 2.484750 0.760838 ESP Fit Center 3892 is at 3.550222 2.664711 0.760838 ESP Fit Center 3893 is at 5.226098 0.369146 0.350315 ESP Fit Center 3894 is at 5.189974 0.793574 0.350315 ESP Fit Center 3895 is at 5.082641 1.205791 0.350315 ESP Fit Center 3896 is at 4.907187 1.593940 0.350315 ESP Fit Center 3897 is at 4.668659 1.946854 0.350315 ESP Fit Center 3898 is at 4.373919 2.254379 0.350315 ESP Fit Center 3899 is at 4.031447 2.507671 0.350315 ESP Fit Center 3900 is at 3.651094 2.699440 0.350315 ESP Fit Center 3901 is at 5.226098 0.369146 -0.065885 ESP Fit Center 3902 is at 5.189974 0.793574 -0.065885 ESP Fit Center 3903 is at 5.082641 1.205791 -0.065885 ESP Fit Center 3904 is at 4.907187 1.593940 -0.065885 ESP Fit Center 3905 is at 4.668659 1.946854 -0.065885 ESP Fit Center 3906 is at 4.373919 2.254379 -0.065885 ESP Fit Center 3907 is at 4.031447 2.507671 -0.065885 ESP Fit Center 3908 is at 3.651094 2.699440 -0.065885 ESP Fit Center 3909 is at 5.157594 0.369146 -0.476409 ESP Fit Center 3910 is at 5.120481 0.793349 -0.476409 ESP Fit Center 3911 is at 5.010270 1.204663 -0.476409 ESP Fit Center 3912 is at 4.830309 1.590591 -0.476409 ESP Fit Center 3913 is at 4.586067 1.939405 -0.476409 ESP Fit Center 3914 is at 4.284964 2.240508 -0.476409 ESP Fit Center 3915 is at 3.936150 2.484750 -0.476409 ESP Fit Center 3916 is at 5.022454 0.369146 -0.870058 ESP Fit Center 3917 is at 4.983160 0.793194 -0.870058 ESP Fit Center 3918 is at 4.866617 1.202801 -0.870058 ESP Fit Center 3919 is at 4.676793 1.584019 -0.870058 ESP Fit Center 3920 is at 4.420152 1.923867 -0.870058 ESP Fit Center 3921 is at 4.105435 2.210770 -0.870058 ESP Fit Center 3922 is at 4.824365 0.369146 -1.236095 ESP Fit Center 3923 is at 4.781180 0.793818 -1.236095 ESP Fit Center 3924 is at 4.653393 1.201103 -1.236095 ESP Fit Center 3925 is at 4.446237 1.574328 -1.236095 ESP Fit Center 3926 is at 4.168191 1.898212 -1.236095 ESP Fit Center 3927 is at 3.830639 2.159497 -1.236095 ESP Fit Center 3928 is at 4.518754 0.796714 -1.564535 ESP Fit Center 3929 is at 4.371522 1.201231 -1.564535 ESP Fit Center 3930 is at 4.134970 1.560890 -1.564535 ESP Fit Center 3931 is at 3.821852 1.856302 -1.564535 ESP Fit Center 3932 is at 4.205124 0.786742 -1.846419 ESP Fit Center 3933 is at 4.037189 1.173367 -1.846419 ESP Fit Center 3934 is at 3.771172 1.500346 -1.846419 ESP Fit Center 3935 is at 3.841761 0.779361 -2.074059 ESP Fit Center 3936 is at 3.633489 1.140098 -2.074059 ESP Fit Center 3937 is at 0.004357 -0.933359 2.615561 ESP Fit Center 3938 is at -0.105267 -1.342481 2.615561 ESP Fit Center 3939 is at 0.004357 -1.751602 2.615561 ESP Fit Center 3940 is at 0.303854 -2.051100 2.615561 ESP Fit Center 3941 is at -0.205809 -2.113432 2.448375 ESP Fit Center 3942 is at 0.113282 -2.381181 2.448375 ESP Fit Center 3943 is at -0.487683 -2.319289 2.220735 ESP Fit Center 3944 is at -0.179620 -2.607000 2.220735 ESP Fit Center 3945 is at 0.194643 -2.800927 2.220735 ESP Fit Center 3946 is at -0.559333 -2.691049 1.938851 ESP Fit Center 3947 is at -0.214037 -2.948113 1.938851 ESP Fit Center 3948 is at 0.181235 -3.118616 1.938851 ESP Fit Center 3949 is at -0.578360 -3.010748 1.610411 ESP Fit Center 3950 is at -0.216106 -3.236543 1.610411 ESP Fit Center 3951 is at 0.184184 -3.384794 1.610411 ESP Fit Center 3952 is at -0.992471 -2.897201 1.244374 ESP Fit Center 3953 is at -0.677754 -3.184104 1.244374 ESP Fit Center 3954 is at -0.315677 -3.408293 1.244374 ESP Fit Center 3955 is at 0.081430 -3.562133 1.244374 ESP Fit Center 3956 is at 0.500043 -3.640385 1.244374 ESP Fit Center 3957 is at -0.857283 -3.213842 0.850725 ESP Fit Center 3958 is at -0.508469 -3.458084 0.850725 ESP Fit Center 3959 is at -0.122542 -3.638045 0.850725 ESP Fit Center 3960 is at 0.288772 -3.748256 0.850725 ESP Fit Center 3961 is at -0.780382 -3.361633 0.440201 ESP Fit Center 3962 is at -0.417663 -3.584968 0.440201 ESP Fit Center 3963 is at -0.022418 -3.743791 0.440201 ESP Fit Center 3964 is at 0.393984 -3.833532 0.440201 ESP Fit Center 3965 is at -0.417663 -3.584968 0.024001 ESP Fit Center 3966 is at -0.022418 -3.743791 0.024001 ESP Fit Center 3967 is 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-0.110481 ESP Fit Center 3986 is at -2.845853 3.882612 -0.110481 ESP Fit Center 3987 is at -3.165611 3.601190 -0.110481 ESP Fit Center 3988 is at -3.433209 3.269776 -0.110481 ESP Fit Center 3989 is at -2.483134 4.105947 -0.526681 ESP Fit Center 3990 is at -2.845853 3.882612 -0.526681 ESP Fit Center 3991 is at -3.165611 3.601190 -0.526681 ESP Fit Center 3992 is at -3.433209 3.269776 -0.526681 ESP Fit Center 3993 is at -2.188012 4.159024 -0.937204 ESP Fit Center 3994 is at -2.573940 3.979063 -0.937204 ESP Fit Center 3995 is at -2.922754 3.734821 -0.937204 ESP Fit Center 3996 is at -3.223857 3.433718 -0.937204 ESP Fit Center 3997 is at -3.468099 3.084904 -0.937204 ESP Fit Center 3998 is at -1.984041 4.083111 -1.330853 ESP Fit Center 3999 is at -2.381148 3.929271 -1.330853 ESP Fit Center 4000 is at -2.743225 3.705083 -1.330853 ESP Fit Center 4001 is at -3.057942 3.418180 -1.330853 ESP Fit Center 4002 is at -3.314583 3.078333 -1.330853 ESP Fit Center 4003 is at -1.881287 3.905773 -1.696890 ESP Fit Center 4004 is at -2.281577 3.757521 -1.696890 ESP Fit Center 4005 is at -2.643831 3.531727 -1.696890 ESP Fit Center 4006 is at -2.953217 3.237634 -1.696890 ESP Fit Center 4007 is at -3.197069 2.887281 -1.696890 ESP Fit Center 4008 is at -1.884236 3.639595 -2.025331 ESP Fit Center 4009 is at -2.279507 3.469092 -2.025331 ESP Fit Center 4010 is at -2.624804 3.212028 -2.025331 ESP Fit Center 4011 is at -2.901510 2.882262 -2.025331 ESP Fit Center 4012 is at -3.094708 2.497573 -2.025331 ESP Fit Center 4013 is at -1.870827 3.321906 -2.307215 ESP Fit Center 4014 is at -2.245090 3.127979 -2.307215 ESP Fit Center 4015 is at -2.553154 2.840268 -2.307215 ESP Fit Center 4016 is at -2.772170 2.480111 -2.307215 ESP Fit Center 4017 is at -1.560767 3.044626 -2.534855 ESP Fit Center 4018 is at -1.952189 2.902159 -2.534855 ESP Fit Center 4019 is at -2.271279 2.634411 -2.534855 ESP Fit Center 4020 is at -2.479551 2.273674 -2.534855 ESP Fit Center 4021 is at -1.352495 2.681702 -2.702040 ESP Fit Center 4022 is at -1.761617 2.572078 -2.702040 ESP Fit Center 4023 is at -2.061114 2.272581 -2.702040 ESP Fit Center 4024 is at -2.170738 1.863459 -2.702040 ESP Fit Center 4025 is at -1.559885 2.222668 -2.804211 ESP Fit Center 4026 is at -1.767274 1.863459 -2.804211 ESP Fit Center 4027 is at -1.352495 1.863459 -2.838581 ESP Fit Center 4028 is at -5.830627 -0.037652 0.829502 ESP Fit Center 4029 is at -6.000987 -0.426034 0.829502 ESP Fit Center 4030 is at -5.948367 -0.049131 0.417529 ESP Fit Center 4031 is at -4.287718 -3.863299 -0.004844 ESP Fit Center 4032 is at -4.396341 -3.796052 -0.427217 ESP Fit Center 4033 is at -4.511265 -2.047727 -2.410562 ESP Fit Center 4034 is at -4.406614 -1.259814 -2.572697 ESP Fit Center 4035 is at -4.294832 -1.676987 -2.572697 ESP Fit Center 4036 is at -3.994641 -1.259814 -2.671603 ESP Fit Center 4037 is at -6.027469 0.480696 -0.313447 ESP Fit Center 4038 is at -6.027469 0.067331 -0.313447 ESP Fit Center 4039 is at -3.752564 2.907940 -0.735820 ESP Fit Center 4040 is at -5.871629 1.098087 -0.735820 ESP Fit Center 4041 is at -5.969318 0.691186 -0.735820 ESP Fit Center 4042 is at -6.002150 0.274014 -0.735820 ESP Fit Center 4043 is at -3.547443 2.833096 -1.147793 ESP Fit Center 4044 is at -3.965762 2.763290 -1.147793 ESP Fit Center 4045 is at -4.366886 2.625584 -1.147793 ESP Fit Center 4046 is at -4.739874 2.423734 -1.147793 ESP Fit Center 4047 is at -5.074551 2.163244 -1.147793 ESP Fit Center 4048 is at -5.361788 1.851221 -1.147793 ESP Fit Center 4049 is at -5.593750 1.496176 -1.147793 ESP Fit Center 4050 is at -5.764111 1.107794 -1.147793 ESP Fit Center 4051 is at -5.868222 0.696668 -1.147793 ESP Fit Center 4052 is at -5.903244 0.274014 -1.147793 ESP Fit Center 4053 is at -3.753140 2.643183 -1.539222 ESP Fit Center 4054 is at -4.158195 2.534649 -1.539222 ESP Fit Center 4055 is at -5.418804 1.476872 -1.539222 ESP Fit Center 4056 is at -5.596026 1.096817 -1.539222 ESP Fit Center 4057 is at -5.704561 0.691762 -1.539222 ESP Fit Center 4058 is at -5.741109 0.274014 -1.539222 ESP Fit Center 4059 is at -5.704561 -0.143735 -1.539222 ESP Fit Center 4060 is at -2.616522 1.802765 2.133709 ESP Fit Center 4061 is at -2.945204 1.550558 2.133709 ESP Fit Center 4062 is at -2.651377 2.148484 1.858551 ESP Fit Center 4063 is at -1.426812 -2.627503 -2.960739 ESP Fit Center 4064 is at -1.837563 -2.251258 -3.235896 ESP Fit Center 4065 is at -1.426812 -2.305335 -3.235896 ESP Fit Center 4066 is at -1.213959 -1.925467 -3.457268 ESP Fit Center 4067 is at -0.246879 -3.620533 -0.635199 ESP Fit Center 4068 is at 0.170294 -3.653365 -0.635199 ESP Fit Center 4069 is at -0.545156 -3.590091 -1.057572 ESP Fit Center 4070 is at 2.031615 -0.561772 -2.966761 ESP Fit Center 4071 is at 1.703238 -0.575856 -3.241918 ESP Fit Center 4072 is at 1.322145 -0.567367 -3.463290 ESP Fit Center 4073 is at 1.109292 -0.198694 -3.463290 ESP Fit Center 4074 is at -0.042560 0.220545 -3.463290 ESP Fit Center 4075 is at 0.892859 -0.569434 -3.625425 ESP Fit Center 4076 is at 0.587467 -0.264042 -3.625425 ESP Fit Center 4077 is at 0.170294 -0.152261 -3.625425 ESP Fit Center 4078 is at -0.246879 -0.264042 -3.625425 ESP Fit Center 4079 is at 0.381480 -0.620821 -3.724331 ESP Fit Center 4080 is at -0.040893 -0.620821 -3.724331 ESP Fit Center 4081 is at -0.252079 -0.986607 -3.724331 ESP Fit Center 4082 is at -1.400269 -3.409608 0.967945 ESP Fit Center 4083 is at -1.087150 -3.114196 0.967945 ESP Fit Center 4084 is at -1.774719 -3.900790 0.639505 ESP Fit Center 4085 is at -1.391481 -3.712803 0.639505 ESP Fit Center 4086 is at -1.053930 -3.451518 0.639505 ESP Fit Center 4087 is at -2.720347 -4.220357 0.273468 ESP Fit Center 4088 is at -2.294483 -4.220357 0.273468 ESP Fit Center 4089 is at -1.875870 -4.142104 0.273468 ESP Fit Center 4090 is at -1.478763 -3.988264 0.273468 ESP Fit Center 4091 is at -1.116686 -3.764076 0.273468 ESP Fit Center 4092 is at -0.801968 -3.477173 0.273468 ESP Fit Center 4093 is at -3.728860 -4.038056 -0.120181 ESP Fit Center 4094 is at -3.342932 -4.218017 -0.120181 ESP Fit Center 4095 is at -2.931618 -4.328228 -0.120181 ESP Fit Center 4096 is at -2.507415 -4.365341 -0.120181 ESP Fit Center 4097 is at -2.083212 -4.328228 -0.120181 ESP Fit Center 4098 is at -1.671898 -4.218017 -0.120181 ESP Fit Center 4099 is at -1.285971 -4.038056 -0.120181 ESP Fit Center 4100 is at -0.937157 -3.793814 -0.120181 ESP Fit Center 4101 is at -0.636054 -3.492711 -0.120181 ESP Fit Center 4102 is at -4.000773 -3.941605 -0.530705 ESP Fit Center 4103 is at -3.638054 -4.164940 -0.530705 ESP Fit Center 4104 is at -3.242808 -4.323763 -0.530705 ESP Fit Center 4105 is at -2.826407 -4.413504 -0.530705 ESP Fit Center 4106 is at -2.400829 -4.431583 -0.530705 ESP Fit Center 4107 is at -1.978317 -4.377478 -0.530705 ESP Fit Center 4108 is at -1.571026 -4.252746 -0.530705 ESP Fit Center 4109 is at -1.190674 -4.060977 -0.530705 ESP Fit Center 4110 is at -0.848201 -3.807686 -0.530705 ESP Fit Center 4111 is at -4.000773 -3.941605 -0.946905 ESP Fit Center 4112 is at -3.638054 -4.164940 -0.946905 ESP Fit Center 4113 is at -3.242808 -4.323763 -0.946905 ESP Fit Center 4114 is at -2.826407 -4.413504 -0.946905 ESP Fit Center 4115 is at -2.400829 -4.431583 -0.946905 ESP Fit Center 4116 is at -1.978317 -4.377478 -0.946905 ESP Fit Center 4117 is at -1.571026 -4.252746 -0.946905 ESP Fit Center 4118 is at -1.190674 -4.060977 -0.946905 ESP Fit Center 4119 is at -0.848201 -3.807686 -0.946905 ESP Fit Center 4120 is at -4.378777 -3.492711 -1.357428 ESP Fit Center 4121 is at -4.077674 -3.793814 -1.357428 ESP Fit Center 4122 is at -3.728860 -4.038056 -1.357428 ESP Fit Center 4123 is at -3.342932 -4.218017 -1.357428 ESP Fit Center 4124 is at -2.931618 -4.328228 -1.357428 ESP Fit Center 4125 is at -2.507415 -4.365341 -1.357428 ESP Fit Center 4126 is at -2.083212 -4.328228 -1.357428 ESP Fit Center 4127 is at -1.671898 -4.218017 -1.357428 ESP Fit Center 4128 is at -1.285971 -4.038056 -1.357428 ESP Fit Center 4129 is at -0.937157 -3.793814 -1.357428 ESP Fit Center 4130 is at -4.212862 -3.477173 -1.751077 ESP Fit Center 4131 is at -3.898145 -3.764076 -1.751077 ESP Fit Center 4132 is at -3.536067 -3.988264 -1.751077 ESP Fit Center 4133 is at -3.138961 -4.142104 -1.751077 ESP Fit Center 4134 is at -2.720347 -4.220357 -1.751077 ESP Fit Center 4135 is at -2.294483 -4.220357 -1.751077 ESP Fit Center 4136 is at -1.875870 -4.142104 -1.751077 ESP Fit Center 4137 is at -1.478763 -3.988264 -1.751077 ESP Fit Center 4138 is at -1.116686 -3.764076 -1.751077 ESP Fit Center 4139 is at -4.351989 -2.946274 -2.117114 ESP Fit Center 4140 is at -4.108137 -3.296627 -2.117114 ESP Fit Center 4141 is at -3.798750 -3.590720 -2.117114 ESP Fit Center 4142 is at -3.436497 -3.816514 -2.117114 ESP Fit Center 4143 is at -3.036207 -3.964766 -2.117114 ESP Fit Center 4144 is at -2.614268 -4.029404 -2.117114 ESP Fit Center 4145 is at -2.187954 -4.007784 -2.117114 ESP Fit Center 4146 is at -1.774719 -3.900790 -2.117114 ESP Fit Center 4147 is at -1.391481 -3.712803 -2.117114 ESP Fit Center 4148 is at -1.053930 -3.451518 -2.117114 ESP Fit Center 4149 is at -4.348903 -2.137692 -2.445554 ESP Fit Center 4150 is at -4.249628 -2.556566 -2.445554 ESP Fit Center 4151 is at -4.056430 -2.941255 -2.445554 ESP Fit Center 4152 is at -3.779724 -3.271021 -2.445554 ESP Fit Center 4153 is at -3.434427 -3.528085 -2.445554 ESP Fit Center 4154 is at -3.039155 -3.698588 -2.445554 ESP Fit Center 4155 is at -2.615217 -3.773340 -2.445554 ESP Fit Center 4156 is at -2.185467 -3.748310 -2.445554 ESP Fit Center 4157 is at -1.773074 -3.624847 -2.445554 ESP Fit Center 4158 is at -1.400269 -3.409608 -2.445554 ESP Fit Center 4159 is at -1.087150 -3.114196 -2.445554 ESP Fit Center 4160 is at -3.927090 -1.305801 -2.727439 ESP Fit Center 4161 is at -4.040815 -1.711692 -2.727439 ESP Fit Center 4162 is at -4.040815 -2.133213 -2.727439 ESP Fit Center 4163 is at -3.927090 -2.539104 -2.727439 ESP Fit Center 4164 is at -3.708074 -2.899260 -2.727439 ESP Fit Center 4165 is at -3.400010 -3.186972 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Center 4473 is at -3.554614 3.002718 0.718953 ESP Fit Center 4474 is at -3.967912 3.043425 0.718953 ESP Fit Center 4475 is at -4.381210 3.002718 0.718953 ESP Fit Center 4476 is at -4.778626 2.882164 0.718953 ESP Fit Center 4477 is at -5.144886 2.686394 0.718953 ESP Fit Center 4478 is at -5.465915 2.422931 0.718953 ESP Fit Center 4479 is at -5.729377 2.101902 0.718953 ESP Fit Center 4480 is at -5.925148 1.735642 0.718953 ESP Fit Center 4481 is at -6.045702 1.338226 0.718953 ESP Fit Center 4482 is at -6.086408 0.924928 0.718953 ESP Fit Center 4483 is at -6.045702 0.511630 0.718953 ESP Fit Center 4484 is at -5.925148 0.114215 0.718953 ESP Fit Center 4485 is at -3.865135 3.082482 0.297558 ESP Fit Center 4486 is at -4.275312 3.062943 0.297558 ESP Fit Center 4487 is at -4.674379 2.966130 0.297558 ESP Fit Center 4488 is at -5.047912 2.795543 0.297558 ESP Fit Center 4489 is at -5.382411 2.557347 0.297558 ESP Fit Center 4490 is at -5.665787 2.260152 0.297558 ESP Fit Center 4491 is at -5.887797 1.914698 0.297558 ESP Fit Center 4492 is at -6.040417 1.533471 0.297558 ESP Fit Center 4493 is at -6.118132 1.130249 0.297558 ESP Fit Center 4494 is at -6.118132 0.719607 0.297558 ESP Fit Center 4495 is at -6.040417 0.316386 0.297558 ESP Fit Center 4496 is at -3.967912 3.043425 -0.123837 ESP Fit Center 4497 is at -4.381210 3.002718 -0.123837 ESP Fit Center 4498 is at -4.778626 2.882164 -0.123837 ESP Fit Center 4499 is at -5.144886 2.686394 -0.123837 ESP Fit Center 4500 is at -5.465915 2.422931 -0.123837 ESP Fit Center 4501 is at -5.729377 2.101902 -0.123837 ESP Fit Center 4502 is at -5.925148 1.735642 -0.123837 ESP Fit Center 4503 is at -6.045702 1.338226 -0.123837 ESP Fit Center 4504 is at -6.086408 0.924928 -0.123837 ESP Fit Center 4505 is at -6.045702 0.511630 -0.123837 ESP Fit Center 4506 is at -4.176507 2.909576 -0.529038 ESP Fit Center 4507 is at -4.584580 2.822838 -0.529038 ESP Fit Center 4508 is at -4.965702 2.653151 -0.529038 ESP Fit Center 4509 is at -5.303216 2.407933 -0.529038 ESP Fit Center 4510 is at -5.582370 2.097901 -0.529038 ESP Fit Center 4511 is at -5.790965 1.736604 -0.529038 ESP Fit Center 4512 is at -5.919884 1.339833 -0.529038 ESP Fit Center 4513 is at -5.963492 0.924928 -0.529038 ESP Fit Center 4514 is at -4.865899 2.480288 -0.902474 ESP Fit Center 4515 is at -5.200385 2.231273 -0.902474 ESP Fit Center 4516 is at -5.468427 1.911832 -0.902474 ESP Fit Center 4517 is at -5.655576 1.539188 -0.902474 ESP Fit Center 4518 is at -1.152403 0.159891 3.097818 ESP Fit Center 4519 is at -1.363101 0.524830 3.097818 ESP Fit Center 4520 is at -1.784496 0.524830 3.097818 ESP Fit Center 4521 is at -1.573798 0.986487 2.974902 ESP Fit Center 4522 is at -1.987096 0.875744 2.974902 ESP Fit Center 4523 is at -2.289652 0.573189 2.974902 ESP Fit Center 4524 is at -1.782182 1.341691 2.775296 ESP Fit Center 4525 is at -2.173814 1.199149 2.775296 ESP Fit Center 4526 is at -2.493076 0.931256 2.775296 ESP Fit Center 4527 is at -2.085277 1.599054 2.506673 ESP Fit Center 4528 is at -2.454591 1.407690 2.506673 ESP Fit Center 4529 is at -2.758582 1.123784 2.506673 ESP Fit Center 4530 is at -1.105159 1.534983 -2.874967 ESP Fit Center 4531 is at -1.513232 1.621721 -2.874967 ESP Fit Center 4532 is at -1.930422 1.621721 -2.874967 ESP Fit Center 4533 is at -2.338495 1.534983 -2.874967 ESP Fit Center 4534 is at -0.346031 0.791504 -3.248403 ESP Fit Center 4535 is at -0.649346 1.077666 -3.248403 ESP Fit Center 4536 is at -1.010478 1.286166 -3.248403 ESP Fit Center 4537 is at -1.409959 1.405763 -3.248403 ESP Fit Center 4538 is at -1.826254 1.430010 -3.248403 ESP Fit Center 4539 is at -2.236918 1.357598 -3.248403 ESP Fit Center 4540 is at -2.619814 1.192433 -3.248403 ESP Fit Center 4541 is at -3.409491 -0.977186 -3.248403 ESP Fit Center 4542 is at -3.222342 -1.349830 -3.248403 ESP Fit Center 4543 is at -2.954299 -1.669271 -3.248403 ESP Fit Center 4544 is at -2.236918 -2.083451 -3.248403 ESP Fit Center 4545 is at -0.251115 0.049148 -3.575722 ESP Fit Center 4546 is at -0.416829 0.430661 -3.575722 ESP Fit Center 4547 is at -0.679329 0.753316 -3.575722 ESP Fit Center 4548 is at -1.019146 0.993186 -3.575722 ESP Fit Center 4549 is at -1.411078 1.132478 -3.575722 ESP Fit Center 4550 is at -1.826057 1.160864 -3.575722 ESP Fit Center 4551 is at -2.233306 1.076236 -3.575722 ESP Fit Center 4552 is at -2.602620 0.884873 -3.575722 ESP Fit Center 4553 is at -2.906610 0.600966 -3.575722 ESP Fit Center 4554 is at -3.122730 0.245572 -3.575722 ESP Fit Center 4555 is at -3.234952 -0.154952 -3.575722 ESP Fit Center 4556 is at -3.234952 -0.570901 -3.575722 ESP Fit Center 4557 is at -3.122730 -0.971425 -3.575722 ESP Fit Center 4558 is at -2.906610 -1.326819 -3.575722 ESP Fit Center 4559 is at -2.602620 -1.610726 -3.575722 ESP Fit Center 4560 is at -2.233306 -1.802089 -3.575722 ESP Fit Center 4561 is at -1.826057 -1.886716 -3.575722 ESP Fit Center 4562 is at -1.411078 -1.858331 -3.575722 ESP Fit Center 4563 is at -1.019146 -1.719038 -3.575722 ESP Fit Center 4564 is at -0.521795 -0.362926 -3.844346 ESP Fit Center 4565 is at -0.594166 0.047509 -3.844346 ESP Fit Center 4566 is at -0.802549 0.408439 -3.844346 ESP Fit Center 4567 is at -1.121811 0.676332 -3.844346 ESP Fit Center 4568 is at -1.513444 0.818874 -3.844346 ESP Fit Center 4569 is at -1.930210 0.818874 -3.844346 ESP Fit Center 4570 is at -2.321843 0.676332 -3.844346 ESP Fit Center 4571 is at -2.641105 0.408439 -3.844346 ESP Fit Center 4572 is at -2.849488 0.047509 -3.844346 ESP Fit Center 4573 is at -2.921859 -0.362926 -3.844346 ESP Fit Center 4574 is at -2.849488 -0.773361 -3.844346 ESP Fit Center 4575 is at -2.641105 -1.134292 -3.844346 ESP Fit Center 4576 is at -2.321843 -1.402184 -3.844346 ESP Fit Center 4577 is at -1.930210 -1.544727 -3.844346 ESP Fit Center 4578 is at -1.513444 -1.544727 -3.844346 ESP Fit Center 4579 is at -1.121811 -1.402184 -3.844346 ESP Fit Center 4580 is at -0.802549 -1.134292 -3.844346 ESP Fit Center 4581 is at -0.594166 -0.773361 -3.844346 ESP Fit Center 4582 is at -0.895231 -0.362926 -4.043951 ESP Fit Center 4583 is at -1.005974 0.050372 -4.043951 ESP Fit Center 4584 is at -1.308529 0.352927 -4.043951 ESP Fit Center 4585 is at -1.721827 0.463670 -4.043951 ESP Fit Center 4586 is at -2.135125 0.352927 -4.043951 ESP Fit Center 4587 is at -2.437680 0.050372 -4.043951 ESP Fit Center 4588 is at -2.548423 -0.362926 -4.043951 ESP Fit Center 4589 is at -2.437680 -0.776224 -4.043951 ESP Fit Center 4590 is at -2.135125 -1.078780 -4.043951 ESP Fit Center 4591 is at -1.721827 -1.189523 -4.043951 ESP Fit Center 4592 is at -1.308529 -1.078780 -4.043951 ESP Fit Center 4593 is at -1.005974 -0.776224 -4.043951 ESP Fit Center 4594 is at -1.300432 -0.362926 -4.166867 ESP Fit Center 4595 is at -1.511129 0.002013 -4.166867 ESP Fit Center 4596 is at -1.932525 0.002013 -4.166867 ESP Fit Center 4597 is at -2.143222 -0.362926 -4.166867 ESP Fit Center 4598 is at -1.932525 -0.727865 -4.166867 ESP Fit Center 4599 is at -1.511129 -0.727865 -4.166867 ESP Fit Center 4600 is at -1.721827 -0.362926 -4.208371 ESP Fit Center 4601 is at 0.242679 -3.729506 -0.960153 ESP Fit Center 4602 is at 0.659869 -3.729506 -0.960153 ESP Fit Center 4603 is at -0.359440 -3.702094 -1.365354 ESP Fit Center 4604 is at 0.037976 -3.822649 -1.365354 ESP Fit Center 4605 is at 0.451274 -3.863355 -1.365354 ESP Fit Center 4606 is at 0.864572 -3.822649 -1.365354 ESP Fit Center 4607 is at -0.628726 -3.615474 -1.786750 ESP Fit Center 4608 is at -0.255193 -3.786060 -1.786750 ESP Fit Center 4609 is at 0.143874 -3.882873 -1.786750 ESP Fit Center 4610 is at 0.554051 -3.902412 -1.786750 ESP Fit Center 4611 is at 0.960513 -3.843972 -1.786750 ESP Fit Center 4612 is at -0.725700 -3.506324 -2.208145 ESP Fit Center 4613 is at -0.359440 -3.702094 -2.208145 ESP Fit Center 4614 is at 0.037976 -3.822649 -2.208145 ESP Fit Center 4615 is at 0.451274 -3.863355 -2.208145 ESP Fit Center 4616 is at 0.864572 -3.822649 -2.208145 ESP Fit Center 4617 is at 1.261987 -3.702094 -2.208145 ESP Fit Center 4618 is at -0.884030 -3.227863 -2.613346 ESP Fit Center 4619 is at -0.546516 -3.473081 -2.613346 ESP Fit Center 4620 is at -0.165394 -3.642768 -2.613346 ESP Fit Center 4621 is at 0.242679 -3.729506 -2.613346 ESP Fit Center 4622 is at 0.659869 -3.729506 -2.613346 ESP Fit Center 4623 is at 1.067942 -3.642768 -2.613346 ESP Fit Center 4624 is at 1.449064 -3.473081 -2.613346 ESP Fit Center 4625 is at -1.049241 -2.731763 -2.986781 ESP Fit Center 4626 is at -0.781199 -3.051203 -2.986781 ESP Fit Center 4627 is at -0.446713 -3.300218 -2.986781 ESP Fit Center 4628 is at -0.063817 -3.465383 -2.986781 ESP Fit Center 4629 is at 0.346847 -3.537794 -2.986781 ESP Fit Center 4630 is at 0.763142 -3.513548 -2.986781 ESP Fit Center 4631 is at 1.162623 -3.393951 -2.986781 ESP Fit Center 4632 is at 1.523755 -3.185451 -2.986781 ESP Fit Center 4633 is at 1.827070 -2.899289 -2.986781 ESP Fit Center 4634 is at 1.978624 -1.744859 -3.314100 ESP Fit Center 4635 is at 1.921986 -1.332784 -3.314100 ESP Fit Center 4636 is at 1.756272 -0.951272 -3.314100 ESP Fit Center 4637 is at -0.949629 -2.353357 -3.314100 ESP Fit Center 4638 is at -0.733509 -2.708751 -3.314100 ESP Fit Center 4639 is at -0.429519 -2.992658 -3.314100 ESP Fit Center 4640 is at -0.060205 -3.184021 -3.314100 ESP Fit Center 4641 is at 0.347044 -3.268649 -3.314100 ESP Fit Center 4642 is at 0.762023 -3.240263 -3.314100 ESP Fit Center 4643 is at 1.153954 -3.100971 -3.314100 ESP Fit Center 4644 is at 1.493772 -2.861101 -3.314100 ESP Fit Center 4645 is at 1.756272 -2.538446 -3.314100 ESP Fit Center 4646 is at 1.921986 -2.156933 -3.314100 ESP Fit Center 4647 is at 1.651306 -1.744859 -3.582724 ESP Fit Center 4648 is at 1.578935 -1.334424 -3.582724 ESP Fit Center 4649 is at 1.370551 -0.973493 -3.582724 ESP Fit Center 4650 is at -0.748758 -1.744859 -3.582724 ESP Fit Center 4651 is at -0.676387 -2.155294 -3.582724 ESP Fit Center 4652 is at -0.468004 -2.516224 -3.582724 ESP Fit Center 4653 is at -0.148742 -2.784117 -3.582724 ESP Fit Center 4654 is at 0.242891 -2.926659 -3.582724 ESP Fit Center 4655 is at 0.659657 -2.926659 -3.582724 ESP Fit Center 4656 is at 1.051290 -2.784117 -3.582724 ESP Fit Center 4657 is at 1.370551 -2.516224 -3.582724 ESP Fit Center 4658 is at 1.578935 -2.155294 -3.582724 ESP Fit Center 4659 is at 1.277870 -1.744859 -3.782329 ESP Fit Center 4660 is at 1.167127 -1.331561 -3.782329 ESP Fit Center 4661 is at 0.864572 -1.029005 -3.782329 ESP Fit Center 4662 is at 0.451274 -0.918262 -3.782329 ESP Fit Center 4663 is at 0.037976 -1.029005 -3.782329 ESP Fit Center 4664 is at -0.264579 -1.331561 -3.782329 ESP Fit Center 4665 is at -0.375322 -1.744859 -3.782329 ESP Fit Center 4666 is at -0.264579 -2.158157 -3.782329 ESP Fit Center 4667 is at 0.037976 -2.460712 -3.782329 ESP Fit Center 4668 is at 0.451274 -2.571455 -3.782329 ESP Fit Center 4669 is at 0.864572 -2.460712 -3.782329 ESP Fit Center 4670 is at 1.167127 -2.158157 -3.782329 ESP Fit Center 4671 is at 0.872669 -1.744859 -3.905246 ESP Fit Center 4672 is at 0.661971 -1.379920 -3.905246 ESP Fit Center 4673 is at 0.240576 -1.379920 -3.905246 ESP Fit Center 4674 is at 0.029879 -1.744859 -3.905246 ESP Fit Center 4675 is at 0.240576 -2.109797 -3.905246 ESP Fit Center 4676 is at 0.661971 -2.109797 -3.905246 ESP Fit Center 4677 is at 0.451274 -1.744859 -3.946750 ESP Fit Center 4678 is at 1.852968 -0.049872 -3.133959 ESP Fit Center 4679 is at 0.052920 0.989386 -3.133959 ESP Fit Center 4680 is at 1.479532 -0.049872 -3.333564 ESP Fit Center 4681 is at 1.368790 0.363426 -3.333564 ESP Fit Center 4682 is at 1.066234 0.665981 -3.333564 ESP Fit Center 4683 is at 0.652936 0.776724 -3.333564 ESP Fit Center 4684 is at 0.239638 0.665981 -3.333564 ESP Fit Center 4685 is at 1.074331 -0.049872 -3.456480 ESP Fit Center 4686 is at 0.863634 0.315067 -3.456480 ESP Fit Center 4687 is at 0.442239 0.315067 -3.456480 ESP Fit Center 4688 is at 4.742151 -3.423992 0.013188 ESP Fit Center 4689 is at 4.998792 -3.084145 0.013188 ESP Fit Center 4690 is at 5.479593 -1.869271 -0.380461 ESP Fit Center 4691 is at 4.908066 -3.439530 -0.380461 ESP Fit Center 4692 is at 5.152308 -3.090716 -0.380461 ESP Fit Center 4693 is at 5.332269 -2.704789 -0.380461 ESP Fit Center 4694 is at 5.442480 -2.293475 -0.380461 ESP Fit Center 4695 is at 5.548097 -1.869271 -0.790985 ESP Fit Center 4696 is at 5.511973 -1.444844 -0.790985 ESP Fit Center 4697 is at 4.990658 -3.446979 -0.790985 ESP Fit Center 4698 is at 5.229186 -3.094065 -0.790985 ESP Fit Center 4699 is at 5.404640 -2.705916 -0.790985 ESP Fit Center 4700 is at 5.511973 -2.293699 -0.790985 ESP Fit Center 4701 is at 5.548097 -1.869271 -1.207184 ESP Fit Center 4702 is at 5.511973 -1.444844 -1.207184 ESP Fit Center 4703 is at 5.404640 -1.032626 -1.207184 ESP Fit Center 4704 is at 5.229186 -0.644478 -1.207184 ESP Fit Center 4705 is at 4.990658 -3.446979 -1.207184 ESP Fit Center 4706 is at 5.229186 -3.094065 -1.207184 ESP Fit Center 4707 is at 5.404640 -2.705916 -1.207184 ESP Fit Center 4708 is at 5.511973 -2.293699 -1.207184 ESP Fit Center 4709 is at 5.479593 -1.869271 -1.617708 ESP Fit Center 4710 is at 5.442480 -1.445068 -1.617708 ESP Fit Center 4711 is at 5.332269 -1.033754 -1.617708 ESP Fit Center 4712 is at 5.152308 -0.647827 -1.617708 ESP Fit Center 4713 is at 4.908066 -0.299013 -1.617708 ESP Fit Center 4714 is at 4.908066 -3.439530 -1.617708 ESP Fit Center 4715 is at 5.152308 -3.090716 -1.617708 ESP Fit Center 4716 is at 5.332269 -2.704789 -1.617708 ESP Fit Center 4717 is at 5.442480 -2.293475 -1.617708 ESP Fit Center 4718 is at 5.344453 -1.869271 -2.011357 ESP Fit Center 4719 is at 5.305160 -1.445224 -2.011357 ESP Fit Center 4720 is at 5.188616 -1.035616 -2.011357 ESP Fit Center 4721 is at 4.998792 -0.654398 -2.011357 ESP Fit Center 4722 is at 4.742151 -0.314551 -2.011357 ESP Fit Center 4723 is at 4.427434 -0.027648 -2.011357 ESP Fit Center 4724 is at 4.742151 -3.423992 -2.011357 ESP Fit Center 4725 is at 4.998792 -3.084145 -2.011357 ESP Fit Center 4726 is at 5.188616 -2.702926 -2.011357 ESP Fit Center 4727 is at 5.305160 -2.293319 -2.011357 ESP Fit Center 4728 is at 5.146364 -1.869271 -2.377394 ESP Fit Center 4729 is at 5.103179 -1.444600 -2.377394 ESP Fit Center 4730 is at 4.975393 -1.037315 -2.377394 ESP Fit Center 4731 is at 4.768236 -0.664090 -2.377394 ESP Fit Center 4732 is at 4.490190 -0.340205 -2.377394 ESP Fit Center 4733 is at 4.152639 -0.078921 -2.377394 ESP Fit Center 4734 is at 4.490190 -3.398337 -2.377394 ESP Fit Center 4735 is at 4.768236 -3.074453 -2.377394 ESP Fit Center 4736 is at 4.975393 -2.701228 -2.377394 ESP Fit Center 4737 is at 5.103179 -2.293943 -2.377394 ESP Fit Center 4738 is at 4.890729 -1.869271 -2.705834 ESP Fit Center 4739 is at 4.840753 -1.441704 -2.705834 ESP Fit Center 4740 is at 4.693521 -1.037187 -2.705834 ESP Fit Center 4741 is at 4.456970 -0.677528 -2.705834 ESP Fit Center 4742 is at 4.143851 -0.382116 -2.705834 ESP Fit Center 4743 is at 3.771046 -0.166876 -2.705834 ESP Fit Center 4744 is at 3.358653 -0.043414 -2.705834 ESP Fit Center 4745 is at 4.143851 -3.356427 -2.705834 ESP Fit Center 4746 is at 4.456970 -3.061015 -2.705834 ESP Fit Center 4747 is at 4.693521 -2.701356 -2.705834 ESP Fit Center 4748 is at 4.840753 -2.296839 -2.705834 ESP Fit Center 4749 is at 4.584521 -1.869271 -2.987719 ESP Fit Center 4750 is at 4.527123 -1.451676 -2.987719 ESP Fit Center 4751 is at 4.359189 -1.065051 -2.987719 ESP Fit Center 4752 is at 4.093171 -0.738072 -2.987719 ESP Fit Center 4753 is at 3.748801 -0.494988 -2.987719 ESP Fit Center 4754 is at 3.351617 -0.353829 -2.987719 ESP Fit Center 4755 is at 2.931078 -0.325064 -2.987719 ESP Fit Center 4756 is at 2.518373 -0.410825 -2.987719 ESP Fit Center 4757 is at 2.144110 -0.604752 -2.987719 ESP Fit Center 4758 is at 2.144110 -3.133791 -2.987719 ESP Fit Center 4759 is at 3.748801 -3.243554 -2.987719 ESP Fit Center 4760 is at 4.093171 -3.000471 -2.987719 ESP Fit Center 4761 is at 4.359189 -2.673492 -2.987719 ESP Fit Center 4762 is at 4.527123 -2.286867 -2.987719 ESP Fit Center 4763 is at 4.236092 -1.869271 -3.215358 ESP Fit Center 4764 is at 4.163760 -1.459057 -3.215358 ESP Fit Center 4765 is at 3.955489 -1.098320 -3.215358 ESP Fit Center 4766 is at 3.636398 -0.830571 -3.215358 ESP Fit Center 4767 is at 3.244976 -0.688105 -3.215358 ESP Fit Center 4768 is at 2.828433 -0.688105 -3.215358 ESP Fit Center 4769 is at 2.437011 -0.830571 -3.215358 ESP Fit Center 4770 is at 2.117920 -1.098320 -3.215358 ESP Fit Center 4771 is at 2.117920 -2.640223 -3.215358 ESP Fit Center 4772 is at 2.437011 -2.907971 -3.215358 ESP Fit Center 4773 is at 2.828433 -3.050437 -3.215358 ESP Fit Center 4774 is at 3.244976 -3.050437 -3.215358 ESP Fit Center 4775 is at 3.636398 -2.907971 -3.215358 ESP Fit Center 4776 is at 3.955489 -2.640223 -3.215358 ESP Fit Center 4777 is at 4.163760 -2.279486 -3.215358 ESP Fit Center 4778 is at 3.854947 -1.869271 -3.382544 ESP Fit Center 4779 is at 3.745324 -1.460150 -3.382544 ESP Fit Center 4780 is at 3.445826 -1.160652 -3.382544 ESP Fit Center 4781 is at 3.036705 -1.051029 -3.382544 ESP Fit Center 4782 is at 2.627583 -1.160652 -3.382544 ESP Fit Center 4783 is at 2.328086 -1.460150 -3.382544 ESP Fit Center 4784 is at 2.218462 -1.869271 -3.382544 ESP Fit Center 4785 is at 2.328086 -2.278393 -3.382544 ESP Fit Center 4786 is at 2.627583 -2.577890 -3.382544 ESP Fit Center 4787 is at 3.036705 -2.687514 -3.382544 ESP Fit Center 4788 is at 3.445826 -2.577890 -3.382544 ESP Fit Center 4789 is at 3.745324 -2.278393 -3.382544 ESP Fit Center 4790 is at 3.451483 -1.869271 -3.484715 ESP Fit Center 4791 is at 3.244094 -1.510063 -3.484715 ESP Fit Center 4792 is at 2.829315 -1.510063 -3.484715 ESP Fit Center 4793 is at 2.621926 -1.869271 -3.484715 ESP Fit Center 4794 is at 2.829315 -2.228480 -3.484715 ESP Fit Center 4795 is at 3.244094 -2.228480 -3.484715 ESP Fit Center 4796 is at 3.036705 -1.869271 -3.519084 ESP Fit Center 4797 is at 2.776087 -4.396810 0.562302 ESP Fit Center 4798 is at 3.191065 -4.368424 0.562302 ESP Fit Center 4799 is at 3.582997 -4.229132 0.562302 ESP Fit Center 4800 is at 3.922815 -3.989262 0.562302 ESP Fit Center 4801 is at 1.982330 -4.428379 0.234983 ESP Fit Center 4802 is at 2.365225 -4.593544 0.234983 ESP Fit Center 4803 is at 2.775890 -4.665955 0.234983 ESP Fit Center 4804 is at 3.192184 -4.641709 0.234983 ESP Fit Center 4805 is at 3.591666 -4.522112 0.234983 ESP Fit Center 4806 is at 3.952798 -4.313612 0.234983 ESP Fit Center 4807 is at 4.256113 -4.027450 0.234983 ESP Fit Center 4808 is at 4.485258 -3.679051 0.234983 ESP Fit Center 4809 is at 1.545013 -4.356024 -0.138452 ESP Fit Center 4810 is at 1.882527 -4.601242 -0.138452 ESP Fit Center 4811 is at 2.263649 -4.770929 -0.138452 ESP Fit Center 4812 is at 2.671722 -4.857667 -0.138452 ESP Fit Center 4813 is at 3.088912 -4.857667 -0.138452 ESP Fit Center 4814 is at 3.496985 -4.770929 -0.138452 ESP Fit Center 4815 is at 3.878107 -4.601242 -0.138452 ESP Fit Center 4816 is at 4.215620 -4.356024 -0.138452 ESP Fit Center 4817 is at 4.494775 -4.045992 -0.138452 ESP Fit Center 4818 is at 4.703370 -3.684695 -0.138452 ESP Fit Center 4819 is at 1.382314 -4.371023 -0.543654 ESP Fit Center 4820 is at 1.703343 -4.634485 -0.543654 ESP Fit Center 4821 is at 2.069603 -4.830255 -0.543654 ESP Fit Center 4822 is at 2.467019 -4.950809 -0.543654 ESP Fit Center 4823 is at 2.880317 -4.991516 -0.543654 ESP Fit Center 4824 is at 3.293615 -4.950809 -0.543654 ESP Fit Center 4825 is at 3.691030 -4.830255 -0.543654 ESP Fit Center 4826 is at 4.057290 -4.634485 -0.543654 ESP Fit Center 4827 is at 4.378320 -4.371023 -0.543654 ESP Fit Center 4828 is at 4.641782 -4.049993 -0.543654 ESP Fit Center 4829 is at 4.837552 -3.683733 -0.543654 ESP Fit Center 4830 is at 0.960432 -3.862789 -0.965049 ESP Fit Center 4831 is at 1.182442 -4.208243 -0.965049 ESP Fit Center 4832 is at 1.465818 -4.505439 -0.965049 ESP Fit Center 4833 is at 1.800317 -4.743634 -0.965049 ESP Fit Center 4834 is at 2.173850 -4.914221 -0.965049 ESP Fit Center 4835 is at 2.572917 -5.011034 -0.965049 ESP Fit Center 4836 is at 2.983094 -5.030573 -0.965049 ESP Fit Center 4837 is at 3.389556 -4.972133 -0.965049 ESP Fit Center 4838 is at 3.777613 -4.837825 -0.965049 ESP Fit Center 4839 is at 4.133240 -4.632504 -0.965049 ESP Fit Center 4840 is at 4.443582 -4.363590 -0.965049 ESP Fit Center 4841 is at 4.697424 -4.040804 -0.965049 ESP Fit Center 4842 is at 4.885591 -3.675811 -0.965049 ESP Fit Center 4843 is at 1.118852 -4.049993 -1.386444 ESP Fit Center 4844 is at 1.382314 -4.371023 -1.386444 ESP Fit Center 4845 is at 1.703343 -4.634485 -1.386444 ESP Fit Center 4846 is at 2.069603 -4.830255 -1.386444 ESP Fit Center 4847 is at 2.467019 -4.950809 -1.386444 ESP Fit Center 4848 is at 2.880317 -4.991516 -1.386444 ESP Fit Center 4849 is at 3.293615 -4.950809 -1.386444 ESP Fit Center 4850 is at 3.691030 -4.830255 -1.386444 ESP Fit Center 4851 is at 4.057290 -4.634485 -1.386444 ESP Fit Center 4852 is at 4.378320 -4.371023 -1.386444 ESP Fit Center 4853 is at 4.641782 -4.049993 -1.386444 ESP Fit Center 4854 is at 4.837552 -3.683733 -1.386444 ESP Fit Center 4855 is at 1.265859 -4.045992 -1.791645 ESP Fit Center 4856 is at 1.545013 -4.356024 -1.791645 ESP Fit Center 4857 is at 1.882527 -4.601242 -1.791645 ESP Fit Center 4858 is at 2.263649 -4.770929 -1.791645 ESP Fit Center 4859 is at 2.671722 -4.857667 -1.791645 ESP Fit Center 4860 is at 3.088912 -4.857667 -1.791645 ESP Fit Center 4861 is at 3.496985 -4.770929 -1.791645 ESP Fit Center 4862 is at 3.878107 -4.601242 -1.791645 ESP Fit Center 4863 is at 4.215620 -4.356024 -1.791645 ESP Fit Center 4864 is at 4.494775 -4.045992 -1.791645 ESP Fit Center 4865 is at 4.703370 -3.684695 -1.791645 ESP Fit Center 4866 is at 1.379802 -3.859924 -2.165080 ESP Fit Center 4867 is at 1.647844 -4.179364 -2.165080 ESP Fit Center 4868 is at 1.982330 -4.428379 -2.165080 ESP Fit Center 4869 is at 2.365225 -4.593544 -2.165080 ESP Fit Center 4870 is at 2.775890 -4.665955 -2.165080 ESP Fit Center 4871 is at 3.192184 -4.641709 -2.165080 ESP Fit Center 4872 is at 3.591666 -4.522112 -2.165080 ESP Fit Center 4873 is at 3.952798 -4.313612 -2.165080 ESP Fit Center 4874 is at 4.256113 -4.027450 -2.165080 ESP Fit Center 4875 is at 4.485258 -3.679051 -2.165080 ESP Fit Center 4876 is at 1.695534 -3.836912 -2.492399 ESP Fit Center 4877 is at 1.999524 -4.120819 -2.492399 ESP Fit Center 4878 is at 2.368838 -4.312182 -2.492399 ESP Fit Center 4879 is at 2.776087 -4.396810 -2.492399 ESP Fit Center 4880 is at 3.191065 -4.368424 -2.492399 ESP Fit Center 4881 is at 3.582997 -4.229132 -2.492399 ESP Fit Center 4882 is at 3.922815 -3.989262 -2.492399 ESP Fit Center 4883 is at 4.185315 -3.666606 -2.492399 ESP Fit Center 4884 is at 1.752656 -3.283455 -2.761023 ESP Fit Center 4885 is at 1.961039 -3.644385 -2.761023 ESP Fit Center 4886 is at 2.280301 -3.912278 -2.761023 ESP Fit Center 4887 is at 2.671933 -4.054820 -2.761023 ESP Fit Center 4888 is at 3.088700 -4.054820 -2.761023 ESP Fit Center 4889 is at 3.480333 -3.912278 -2.761023 ESP Fit Center 4890 is at 3.799594 -3.644385 -2.761023 ESP Fit Center 4891 is at 2.164463 -3.286318 -2.960628 ESP Fit Center 4892 is at 2.467019 -3.588873 -2.960628 ESP Fit Center 4893 is at 2.880317 -3.699616 -2.960628 ESP Fit Center 4894 is at 3.293615 -3.588873 -2.960628 ESP Fit Center 4895 is at 2.669619 -3.237958 -3.083545 ESP Fit Center 4896 is at -4.145953 -1.077443 4.271734 ESP Fit Center 4897 is at -3.724558 -1.077443 4.230230 ESP Fit Center 4898 is at -3.935255 -0.712504 4.230230 ESP Fit Center 4899 is at -4.356651 -0.712504 4.230230 ESP Fit Center 4900 is at -4.567348 -1.077443 4.230230 ESP Fit Center 4901 is at -4.356651 -1.442382 4.230230 ESP Fit Center 4902 is at -3.935255 -1.442382 4.230230 ESP Fit Center 4903 is at -3.430100 -0.664145 4.107314 ESP Fit Center 4904 is at -3.732655 -0.361590 4.107314 ESP Fit Center 4905 is at -4.145953 -0.250847 4.107314 ESP Fit Center 4906 is at -4.559251 -0.361590 4.107314 ESP Fit Center 4907 is at -4.861806 -0.664145 4.107314 ESP Fit Center 4908 is at -4.972549 -1.077443 4.107314 ESP Fit Center 4909 is at -4.861806 -1.490741 4.107314 ESP Fit Center 4910 is at -4.559251 -1.793296 4.107314 ESP Fit Center 4911 is at -4.145953 -1.904039 4.107314 ESP Fit Center 4912 is at -3.226675 -0.306078 3.907708 ESP Fit Center 4913 is at -3.545937 -0.038185 3.907708 ESP Fit Center 4914 is at -3.937570 0.104357 3.907708 ESP Fit Center 4915 is at -4.354336 0.104357 3.907708 ESP Fit Center 4916 is at -4.745969 -0.038185 3.907708 ESP Fit Center 4917 is at -5.065231 -0.306078 3.907708 ESP Fit Center 4918 is at -5.273614 -0.667008 3.907708 ESP Fit Center 4919 is at -5.345985 -1.077443 3.907708 ESP Fit Center 4920 is at -5.273614 -1.487878 3.907708 ESP Fit Center 4921 is at -5.065231 -1.848809 3.907708 ESP Fit Center 4922 is at -4.745969 -2.116701 3.907708 ESP Fit Center 4923 is at -3.443272 0.278669 3.639085 ESP Fit Center 4924 is at -3.835204 0.417962 3.639085 ESP Fit Center 4925 is at -4.250183 0.446347 3.639085 ESP Fit Center 4926 is at -4.657432 0.361720 3.639085 ESP Fit Center 4927 is at -5.026746 0.170356 3.639085 ESP Fit Center 4928 is at -5.330736 -0.113551 3.639085 ESP Fit Center 4929 is at -5.546856 -0.468945 3.639085 ESP Fit Center 4930 is at -5.659078 -0.869469 3.639085 ESP Fit Center 4931 is at -5.659078 -1.285417 3.639085 ESP Fit Center 4932 is at -5.546856 -1.685941 3.639085 ESP Fit Center 4933 is at -5.330736 -2.041336 3.639085 ESP Fit Center 4934 is at -5.026746 -2.325243 3.639085 ESP Fit Center 4935 is at -3.434604 0.571649 3.311766 ESP Fit Center 4936 is at -3.834085 0.691246 3.311766 ESP Fit Center 4937 is at -4.250380 0.715493 3.311766 ESP Fit Center 4938 is at -4.661044 0.643081 3.311766 ESP Fit Center 4939 is at -5.043940 0.477916 3.311766 ESP Fit Center 4940 is at -5.378425 0.228901 3.311766 ESP Fit Center 4941 is at -5.646468 -0.090539 3.311766 ESP Fit Center 4942 is at -5.833617 -0.463184 3.311766 ESP Fit Center 4943 is at -5.929784 -0.868943 3.311766 ESP Fit Center 4944 is at -5.929784 -1.285943 3.311766 ESP Fit Center 4945 is at -5.833617 -1.691703 3.311766 ESP Fit Center 4946 is at -5.646468 -2.064347 3.311766 ESP Fit Center 4947 is at -5.378425 -2.383788 3.311766 ESP Fit Center 4948 is at -3.529285 0.820466 2.938330 ESP Fit Center 4949 is at -3.937358 0.907205 2.938330 ESP Fit Center 4950 is at -4.354548 0.907205 2.938330 ESP Fit Center 4951 is at -4.762621 0.820466 2.938330 ESP Fit Center 4952 is at -5.143743 0.650780 2.938330 ESP Fit Center 4953 is at -5.481257 0.405562 2.938330 ESP Fit Center 4954 is at -5.760411 0.095529 2.938330 ESP Fit Center 4955 is at -5.969006 -0.265768 2.938330 ESP Fit Center 4956 is at -6.097925 -0.662539 2.938330 ESP Fit Center 4957 is at -6.141533 -1.077443 2.938330 ESP Fit Center 4958 is at -6.097925 -1.492347 2.938330 ESP Fit Center 4959 is at -5.969006 -1.889119 2.938330 ESP Fit Center 4960 is at -5.760411 -2.250415 2.938330 ESP Fit Center 4961 is at -5.481257 -2.560448 2.938330 ESP Fit Center 4962 is at -3.732655 1.000347 2.533129 ESP Fit Center 4963 is at -4.145953 1.041053 2.533129 ESP Fit Center 4964 is at -4.559251 1.000347 2.533129 ESP Fit Center 4965 is at -4.956666 0.879792 2.533129 ESP Fit Center 4966 is at -5.322926 0.684022 2.533129 ESP Fit Center 4967 is at -5.643956 0.420560 2.533129 ESP Fit Center 4968 is at -5.907418 0.099530 2.533129 ESP Fit Center 4969 is at -6.103188 -0.266730 2.533129 ESP Fit Center 4970 is at -6.223743 -0.664145 2.533129 ESP Fit Center 4971 is at -6.264449 -1.077443 2.533129 ESP Fit Center 4972 is at -6.223743 -1.490741 2.533129 ESP Fit Center 4973 is at -6.103188 -1.888157 2.533129 ESP Fit Center 4974 is at -5.907418 -2.254417 2.533129 ESP Fit Center 4975 is at -5.225953 0.793172 2.111734 ESP Fit Center 4976 is at -5.560452 0.554976 2.111734 ESP Fit Center 4977 is at -5.843828 0.257780 2.111734 ESP Fit Center 4978 is at -6.065838 -0.087674 2.111734 ESP Fit Center 4979 is at -6.218458 -0.468901 2.111734 ESP Fit Center 4980 is at -6.296172 -0.872122 2.111734 ESP Fit Center 4981 is at -6.296172 -1.282764 2.111734 ESP Fit Center 4982 is at -6.218458 -1.685985 2.111734 ESP Fit Center 4983 is at -6.065838 -2.067212 2.111734 ESP Fit Center 4984 is at -5.643956 0.420560 1.690339 ESP Fit Center 4985 is at -5.907418 0.099530 1.690339 ESP Fit Center 4986 is at -6.103188 -0.266730 1.690339 ESP Fit Center 4987 is at -6.223743 -0.664145 1.690339 ESP Fit Center 4988 is at -6.264449 -1.077443 1.690339 ESP Fit Center 4989 is at -6.223743 -1.490741 1.690339 ESP Fit Center 4990 is at -6.103188 -1.888157 1.690339 ESP Fit Center 4991 is at -5.760411 0.095529 1.285138 ESP Fit Center 4992 is at -5.969006 -0.265768 1.285138 ESP Fit Center 4993 is at -6.097925 -0.662539 1.285138 ESP Fit Center 4994 is at -6.141533 -1.077443 1.285138 ESP Fit Center 4995 is at -6.097925 -1.492347 1.285138 ESP Fit Center 4996 is at -2.369657 -1.307987 4.020753 ESP Fit Center 4997 is at -1.948262 -1.307987 3.979249 ESP Fit Center 4998 is at -2.158959 -0.943049 3.979249 ESP Fit Center 4999 is at -2.158959 -1.672926 3.979249 ESP Fit Center 5000 is at -1.543061 -1.307987 3.856333 ESP Fit Center 5001 is at -1.653804 -0.894689 3.856333 ESP Fit Center 5002 is at -1.956359 -0.592134 3.856333 ESP Fit Center 5003 is at -2.369657 -0.481391 3.856333 ESP Fit Center 5004 is at -1.956359 -2.023841 3.856333 ESP Fit Center 5005 is at -1.653804 -1.721286 3.856333 ESP Fit Center 5006 is at -1.169625 -1.307987 3.656727 ESP Fit Center 5007 is at -1.241996 -0.897552 3.656727 ESP Fit Center 5008 is at -1.450379 -0.536622 3.656727 ESP Fit Center 5009 is at -1.769641 -0.268729 3.656727 ESP Fit Center 5010 is at -2.161274 -0.126187 3.656727 ESP Fit Center 5011 is at -2.578040 -0.126187 3.656727 ESP Fit Center 5012 is at -1.769641 -2.347245 3.656727 ESP Fit Center 5013 is at -1.450379 -2.079353 3.656727 ESP Fit Center 5014 is at -1.241996 -1.718422 3.656727 ESP Fit Center 5015 is at -0.842306 -1.307987 3.388104 ESP Fit Center 5016 is at -0.898945 -0.895913 3.388104 ESP Fit Center 5017 is at -1.064659 -0.514401 3.388104 ESP Fit Center 5018 is at -1.327159 -0.191745 3.388104 ESP Fit Center 5019 is at -1.666976 0.048125 3.388104 ESP Fit Center 5020 is at -2.058908 0.187417 3.388104 ESP Fit Center 5021 is at -2.473887 0.215803 3.388104 ESP Fit Center 5022 is at -1.666976 -2.664099 3.388104 ESP Fit Center 5023 is at -1.327159 -2.424230 3.388104 ESP Fit Center 5024 is at -1.064659 -2.101574 3.388104 ESP Fit Center 5025 is at -0.898945 -1.720062 3.388104 ESP Fit Center 5026 is at -0.573683 -1.307987 3.060785 ESP Fit Center 5027 is at -0.622093 -0.893807 3.060785 ESP Fit Center 5028 is at -0.764716 -0.501956 3.060785 ESP Fit Center 5029 is at -0.993861 -0.153557 3.060785 ESP Fit Center 5030 is at -2.474084 0.484948 3.060785 ESP Fit Center 5031 is at -1.297175 -2.748580 3.060785 ESP Fit Center 5032 is at -0.993861 -2.462417 3.060785 ESP Fit Center 5033 is at -0.764716 -2.114019 3.060785 ESP Fit Center 5034 is at -0.622093 -1.722168 3.060785 ESP Fit Center 5035 is at -0.374077 -1.307987 2.687349 ESP Fit Center 5036 is at -0.417685 -0.893083 2.687349 ESP Fit Center 5037 is at -1.371867 -3.036210 2.687349 ESP Fit Center 5038 is at -1.034353 -2.790992 2.687349 ESP Fit Center 5039 is at -0.755199 -2.480960 2.687349 ESP Fit Center 5040 is at -0.546604 -2.119663 2.687349 ESP Fit Center 5041 is at -0.417685 -1.722892 2.687349 ESP Fit Center 5042 is at -1.192683 -3.069453 2.282148 ESP Fit Center 5043 is at -0.871654 -2.805990 2.282148 ESP Fit Center 5044 is at -0.608192 -2.484961 2.282148 ESP Fit Center 5045 is at -1.116734 -3.067471 1.860753 ESP Fit Center 5046 is at -0.806391 -2.798558 1.860753 ESP Fit Center 5047 is at -4.220065 -3.095972 3.649925 ESP Fit Center 5048 is at -3.917510 -3.398527 3.649925 ESP Fit Center 5049 is at -3.504212 -3.509270 3.649925 ESP Fit Center 5050 is at -3.090914 -3.398527 3.649925 ESP Fit Center 5051 is at -4.631873 -3.093109 3.450319 ESP Fit Center 5052 is at -4.423489 -3.454039 3.450319 ESP Fit Center 5053 is at -4.104228 -3.721931 3.450319 ESP Fit Center 5054 is at -3.712595 -3.864474 3.450319 ESP Fit Center 5055 is at -3.295829 -3.864474 3.450319 ESP Fit Center 5056 is at -2.904196 -3.721931 3.450319 ESP Fit Center 5057 is at -2.584934 -3.454039 3.450319 ESP Fit Center 5058 is at -4.905115 -3.291172 3.181696 ESP Fit Center 5059 is at -4.688995 -3.646566 3.181696 ESP Fit Center 5060 is at -4.385005 -3.930473 3.181696 ESP Fit Center 5061 is at -4.015690 -4.121836 3.181696 ESP Fit Center 5062 is at -3.608442 -4.206464 3.181696 ESP Fit Center 5063 is at -3.193463 -4.178078 3.181696 ESP Fit Center 5064 is at -2.801531 -4.038786 3.181696 ESP Fit Center 5065 is at -2.461714 -3.798916 3.181696 ESP Fit Center 5066 is at -2.199214 -3.476260 3.181696 ESP Fit Center 5067 is at -5.191876 -3.296933 2.854377 ESP Fit Center 5068 is at -5.004727 -3.669578 2.854377 ESP Fit Center 5069 is at -4.736684 -3.989018 2.854377 ESP Fit Center 5070 is at -4.402199 -4.238033 2.854377 ESP Fit Center 5071 is at -4.019303 -4.403198 2.854377 ESP Fit Center 5072 is at -3.608638 -4.475609 2.854377 ESP Fit Center 5073 is at -3.192344 -4.451363 2.854377 ESP Fit Center 5074 is at -2.792863 -4.331766 2.854377 ESP Fit Center 5075 is at -2.431730 -4.123266 2.854377 ESP Fit Center 5076 is at -2.128416 -3.837104 2.854377 ESP Fit Center 5077 is at -1.899271 -3.488705 2.854377 ESP Fit Center 5078 is at -5.456183 -3.097578 2.480941 ESP Fit Center 5079 is at -5.327265 -3.494349 2.480941 ESP Fit Center 5080 is at -5.118670 -3.855646 2.480941 ESP Fit Center 5081 is at -4.839515 -4.165678 2.480941 ESP Fit Center 5082 is at -4.502002 -4.410896 2.480941 ESP Fit Center 5083 is at -4.120880 -4.580583 2.480941 ESP Fit Center 5084 is at -3.712807 -4.667321 2.480941 ESP Fit Center 5085 is at -3.295617 -4.667321 2.480941 ESP Fit Center 5086 is at -2.887544 -4.580583 2.480941 ESP Fit Center 5087 is at -2.506422 -4.410896 2.480941 ESP Fit Center 5088 is at -2.168908 -4.165678 2.480941 ESP Fit Center 5089 is at -1.889754 -3.855646 2.480941 ESP Fit Center 5090 is at -1.681159 -3.494349 2.480941 ESP Fit Center 5091 is at -5.582002 -3.095972 2.075740 ESP Fit Center 5092 is at -5.461447 -3.493387 2.075740 ESP Fit Center 5093 is at -5.265677 -3.859647 2.075740 ESP Fit Center 5094 is at -5.002215 -4.180677 2.075740 ESP Fit Center 5095 is at -4.681185 -4.444139 2.075740 ESP Fit Center 5096 is at -4.314925 -4.639909 2.075740 ESP Fit Center 5097 is at -3.917510 -4.760463 2.075740 ESP Fit Center 5098 is at -3.504212 -4.801170 2.075740 ESP Fit Center 5099 is at -3.090914 -4.760463 2.075740 ESP Fit Center 5100 is at -2.693498 -4.639909 2.075740 ESP Fit Center 5101 is at -2.327238 -4.444139 2.075740 ESP Fit Center 5102 is at -2.006209 -4.180677 2.075740 ESP Fit Center 5103 is at -1.742747 -3.859647 2.075740 ESP Fit Center 5104 is at -5.576717 -3.291216 1.654345 ESP Fit Center 5105 is at -5.424096 -3.672443 1.654345 ESP Fit Center 5106 is at -5.202087 -4.017897 1.654345 ESP Fit Center 5107 is at -4.918711 -4.315093 1.654345 ESP Fit Center 5108 is at -4.584212 -4.553288 1.654345 ESP Fit Center 5109 is at -4.210679 -4.723875 1.654345 ESP Fit Center 5110 is at -3.811612 -4.820688 1.654345 ESP Fit Center 5111 is at -3.401435 -4.840227 1.654345 ESP Fit Center 5112 is at -2.994973 -4.781786 1.654345 ESP Fit Center 5113 is at -2.606915 -4.647479 1.654345 ESP Fit Center 5114 is at -2.251289 -4.442158 1.654345 ESP Fit Center 5115 is at -1.940946 -4.173244 1.654345 ESP Fit Center 5116 is at -1.687104 -3.850458 1.654345 ESP Fit Center 5117 is at -5.461447 -3.493387 1.232950 ESP Fit Center 5118 is at -5.265677 -3.859647 1.232950 ESP Fit Center 5119 is at -5.002215 -4.180677 1.232950 ESP Fit Center 5120 is at -4.681185 -4.444139 1.232950 ESP Fit Center 5121 is at -4.314925 -4.639909 1.232950 ESP Fit Center 5122 is at -3.917510 -4.760463 1.232950 ESP Fit Center 5123 is at -3.504212 -4.801170 1.232950 ESP Fit Center 5124 is at -3.090914 -4.760463 1.232950 ESP Fit Center 5125 is at -2.693498 -4.639909 1.232950 ESP Fit Center 5126 is at -2.327238 -4.444139 1.232950 ESP Fit Center 5127 is at -2.006209 -4.180677 1.232950 ESP Fit Center 5128 is at -1.742747 -3.859647 1.232950 ESP Fit Center 5129 is at -5.327265 -3.494349 0.827749 ESP Fit Center 5130 is at -5.118670 -3.855646 0.827749 ESP Fit Center 5131 is at -4.839515 -4.165678 0.827749 ESP Fit Center 5132 is at -4.502002 -4.410896 0.827749 ESP Fit Center 5133 is at -4.120880 -4.580583 0.827749 ESP Fit Center 5134 is at -3.712807 -4.667321 0.827749 ESP Fit Center 5135 is at -3.295617 -4.667321 0.827749 ESP Fit Center 5136 is at -2.887544 -4.580583 0.827749 ESP Fit Center 5137 is at -2.506422 -4.410896 0.827749 ESP Fit Center 5138 is at -2.168908 -4.165678 0.827749 ESP Fit Center 5139 is at -1.889754 -3.855646 0.827749 ESP Fit Center 5140 is at -5.004727 -3.669578 0.454313 ESP Fit Center 5141 is at -4.736684 -3.989018 0.454313 ESP Fit Center 5142 is at -4.402199 -4.238033 0.454313 ESP Fit Center 5143 is at -4.019303 -4.403198 0.454313 ESP Fit Center 5144 is at -3.608638 -4.475609 0.454313 ESP Fit Center 5145 is at -3.192344 -4.451363 0.454313 ESP Fit Center 5146 is at -2.792863 -4.331766 0.454313 ESP Fit Center 5147 is at -4.385005 -3.930473 0.126994 ESP Fit Center 5148 is at -4.015690 -4.121836 0.126994 ESP Fit Center 5149 is at -3.608442 -4.206464 0.126994 ESP Fit Center 5150 is at 0.247067 2.992480 3.219867 ESP Fit Center 5151 is at -0.172220 2.880132 3.219867 ESP Fit Center 5152 is at -0.479159 2.573193 3.219867 ESP Fit Center 5153 is at 1.196881 2.950895 3.083637 ESP Fit Center 5154 is at 0.867014 3.227686 3.083637 ESP Fit Center 5155 is at 0.462372 3.374964 3.083637 ESP Fit Center 5156 is at 0.031762 3.374964 3.083637 ESP Fit Center 5157 is at -0.372880 3.227686 3.083637 ESP Fit Center 5158 is at -0.702747 2.950895 3.083637 ESP Fit Center 5159 is at -0.918053 2.577975 3.083637 ESP Fit Center 5160 is at -0.992827 2.153906 3.083637 ESP Fit Center 5161 is at 1.650028 2.963906 2.896190 ESP Fit Center 5162 is at 1.392580 3.299419 2.896190 ESP Fit Center 5163 is at 1.057067 3.556867 2.896190 ESP Fit Center 5164 is at -0.562933 3.556867 2.896190 ESP Fit Center 5165 is at -0.898446 3.299419 2.896190 ESP Fit Center 5166 is at -1.155894 2.963906 2.896190 ESP Fit Center 5167 is at -1.317733 2.573193 2.896190 ESP Fit Center 5168 is at -1.372933 2.153906 2.896190 ESP Fit Center 5169 is at 2.037157 2.982090 2.660733 ESP Fit Center 5170 is at 1.817271 3.347544 2.660733 ESP Fit Center 5171 is at -1.184877 3.510316 2.660733 ESP Fit Center 5172 is at -1.442987 3.170778 2.660733 ESP Fit Center 5173 is at -1.622072 2.783692 2.660733 ESP Fit Center 5174 is at -1.713758 2.367159 2.660733 ESP Fit Center 5175 is at -1.713758 1.940654 2.660733 ESP Fit Center 5176 is at -1.622072 1.524120 2.660733 ESP Fit Center 5177 is at 2.499084 2.574881 2.381294 ESP Fit Center 5178 is at 2.383385 2.981520 2.381294 ESP Fit Center 5179 is at 2.194936 3.359976 2.381294 ESP Fit Center 5180 is at 1.940156 3.697360 2.381294 ESP Fit Center 5181 is at -1.446022 3.697360 2.381294 ESP Fit Center 5182 is at -1.700803 3.359976 2.381294 ESP Fit Center 5183 is at -1.889251 2.981520 2.381294 ESP Fit Center 5184 is at -2.004950 2.574881 2.381294 ESP Fit Center 5185 is at -2.043959 2.153906 2.381294 ESP Fit Center 5186 is at 2.817532 2.153906 2.062655 ESP Fit Center 5187 is at 2.782474 2.576991 2.062655 ESP Fit Center 5188 is at 2.678257 2.988535 2.062655 ESP Fit Center 5189 is at 2.507723 3.377312 2.062655 ESP Fit Center 5190 is at 2.275525 3.732718 2.062655 ESP Fit Center 5191 is at -1.781391 3.732718 2.062655 ESP Fit Center 5192 is at -2.013589 3.377312 2.062655 ESP Fit Center 5193 is at -2.184123 2.988535 2.062655 ESP Fit Center 5194 is at -2.288340 2.576991 2.062655 ESP Fit Center 5195 is at -2.323398 2.153906 2.062655 ESP Fit Center 5196 is at 3.021649 2.572107 1.710268 ESP Fit Center 5197 is at 2.928330 2.980966 1.710268 ESP Fit Center 5198 is at 2.775116 3.371350 1.710268 ESP Fit Center 5199 is at 2.565429 3.734539 1.710268 ESP Fit Center 5200 is at -2.071295 3.734539 1.710268 ESP Fit Center 5201 is at -2.280982 3.371350 1.710268 ESP Fit Center 5202 is at -2.434196 2.980966 1.710268 ESP Fit Center 5203 is at 3.211305 2.570503 1.330162 ESP Fit Center 5204 is at 3.124479 2.978991 1.330162 ESP Fit Center 5205 is at 2.981646 3.371419 1.330162 ESP Fit Center 5206 is at 2.785588 3.740151 1.330162 ESP Fit Center 5207 is at 2.540121 4.078007 1.330162 ESP Fit Center 5208 is at -2.174620 3.913365 1.330162 ESP Fit Center 5209 is at -2.395922 3.559208 1.330162 ESP Fit Center 5210 is at 3.265469 2.980732 0.928841 ESP Fit Center 5211 is at 3.128332 3.375668 0.928841 ESP Fit Center 5212 is at 2.939779 3.748802 0.928841 ESP Fit Center 5213 is at 2.703175 4.093475 0.928841 ESP Fit Center 5214 is at -2.333105 3.925094 0.928841 ESP Fit Center 5215 is at 3.349892 2.985306 0.513173 ESP Fit Center 5216 is at 3.214828 3.383193 0.513173 ESP Fit Center 5217 is at 3.028984 3.760047 0.513173 ESP Fit Center 5218 is at 2.795541 4.109419 0.513173 ESP Fit Center 5219 is at -2.301407 4.109419 0.513173 ESP Fit Center 5220 is at 3.381102 2.975747 0.090268 ESP Fit Center 5221 is at 3.250277 3.369771 0.090268 ESP Fit Center 5222 is at 3.070140 3.743831 0.090268 ESP Fit Center 5223 is at 2.843647 4.091784 0.090268 ESP Fit Center 5224 is at 2.574519 4.407918 0.090268 ESP Fit Center 5225 is at -2.220018 4.254166 0.090268 ESP Fit Center 5226 is at 3.028984 3.760047 -0.332637 ESP Fit Center 5227 is at 2.795541 4.109419 -0.332637 ESP Fit Center 5228 is at 2.518493 4.425332 -0.332637 ESP Fit Center 5229 is at -2.024359 4.425332 -0.332637 ESP Fit Center 5230 is at 2.422741 4.403537 -0.748306 ESP Fit Center 5231 is at 2.103482 4.673453 -0.748306 ESP Fit Center 5232 is at -1.773490 4.543832 -0.748306 ESP Fit Center 5233 is at -2.074007 4.253194 -0.748306 ESP Fit Center 5234 is at 1.920938 4.635522 -1.149627 ESP Fit Center 5235 is at 1.559274 4.844329 -1.149627 ESP Fit Center 5236 is at -1.249618 4.746240 -1.149627 ESP Fit Center 5237 is at -1.595835 4.512714 -1.149627 ESP Fit Center 5238 is at -1.906183 4.233276 -1.149627 ESP Fit Center 5239 is at 1.650028 4.583906 -1.529732 ESP Fit Center 5240 is at 1.272185 4.765866 -1.529732 ESP Fit Center 5241 is at 0.871443 4.889478 -1.529732 ESP Fit Center 5242 is at 0.456754 4.951983 -1.529732 ESP Fit Center 5243 is at 0.037380 4.951983 -1.529732 ESP Fit Center 5244 is at -0.377310 4.889478 -1.529732 ESP Fit Center 5245 is at -0.778052 4.765866 -1.529732 ESP Fit Center 5246 is at -1.155894 4.583906 -1.529732 ESP Fit Center 5247 is at -1.502397 4.347665 -1.529732 ESP Fit Center 5248 is at -1.809820 4.062418 -1.529732 ESP Fit Center 5249 is at 1.279611 4.507869 -1.882119 ESP Fit Center 5250 is at 0.878079 4.645716 -1.882119 ESP Fit Center 5251 is at 0.459334 4.715592 -1.882119 ESP Fit Center 5252 is at 0.034800 4.715592 -1.882119 ESP Fit Center 5253 is at -0.383945 4.645716 -1.882119 ESP Fit Center 5254 is at -0.785477 4.507869 -1.882119 ESP Fit Center 5255 is at -1.158844 4.305813 -1.882119 ESP Fit Center 5256 is at -1.493862 4.045059 -1.882119 ESP Fit Center 5257 is at 0.874036 4.357474 -2.200758 ESP Fit Center 5258 is at 0.458456 4.435159 -2.200758 ESP Fit Center 5259 is at 0.035678 4.435159 -2.200758 ESP Fit Center 5260 is at -0.379902 4.357474 -2.200758 ESP Fit Center 5261 is at -0.774131 4.204749 -2.200758 ESP Fit Center 5262 is at -1.133585 3.982184 -2.200758 ESP Fit Center 5263 is at -1.446022 3.697360 -2.200758 ESP Fit Center 5264 is at 0.353850 4.123401 -2.480197 ESP Fit Center 5265 is at -0.072030 4.100310 -2.480197 ESP Fit Center 5266 is at -0.482989 3.986208 -2.480197 ESP Fit Center 5267 is at -0.859811 3.786429 -2.480197 ESP Fit Center 5268 is at -1.184877 3.510316 -2.480197 ESP Fit Center 5269 is at -1.442987 3.170778 -2.480197 ESP Fit Center 5270 is at 0.247067 3.773906 -2.715655 ESP Fit Center 5271 is at -0.172220 3.718706 -2.715655 ESP Fit Center 5272 is at -0.562933 3.556867 -2.715655 ESP Fit Center 5273 is at -0.898446 3.299419 -2.715655 ESP Fit Center 5274 is at -1.155894 2.963906 -2.715655 ESP Fit Center 5275 is at 0.031762 3.374964 -2.903102 ESP Fit Center 5276 is at -0.372880 3.227686 -2.903102 ESP Fit Center 5277 is at -0.702747 2.950895 -2.903102 ESP Fit Center 5278 is at -0.918053 2.577975 -2.903102 ESP Fit Center 5279 is at -0.992827 2.153906 -2.903102 ESP Fit Center 5280 is at -0.918053 1.729837 -2.903102 ESP Fit Center 5281 is at -0.702747 1.356918 -2.903102 ESP Fit Center 5282 is at -0.172220 2.880132 -3.039332 ESP Fit Center 5283 is at -0.479159 2.573193 -3.039332 ESP Fit Center 5284 is at -0.591507 2.153906 -3.039332 ESP Fit Center 5285 is at -0.479159 1.734619 -3.039332 ESP Fit Center 5286 is at 0.450159 3.806823 2.993837 ESP Fit Center 5287 is at 0.035381 3.806823 2.993837 ESP Fit Center 5288 is at 0.951389 3.856735 2.891666 ESP Fit Center 5289 is at 0.651891 4.156233 2.891666 ESP Fit Center 5290 is at 0.242770 4.265857 2.891666 ESP Fit Center 5291 is at -0.166351 4.156233 2.891666 ESP Fit Center 5292 is at -0.465849 3.856735 2.891666 ESP Fit Center 5293 is at 1.369826 3.857829 2.724480 ESP Fit Center 5294 is at 1.161554 4.218565 2.724480 ESP Fit Center 5295 is at 0.842464 4.486314 2.724480 ESP Fit Center 5296 is at 0.451042 4.628780 2.724480 ESP Fit Center 5297 is at 0.034499 4.628780 2.724480 ESP Fit Center 5298 is at -0.356924 4.486314 2.724480 ESP Fit Center 5299 is at -0.676014 4.218565 2.724480 ESP Fit Center 5300 is at -0.884285 3.857829 2.724480 ESP Fit Center 5301 is at 1.733189 3.865210 2.496841 ESP Fit Center 5302 is at 1.565254 4.251834 2.496841 ESP Fit Center 5303 is at 1.299237 4.578814 2.496841 ESP Fit Center 5304 is at 0.954866 4.821897 2.496841 ESP Fit Center 5305 is at 0.557683 4.963056 2.496841 ESP Fit Center 5306 is at 0.137143 4.991822 2.496841 ESP Fit Center 5307 is at -0.275562 4.906061 2.496841 ESP Fit Center 5308 is at -0.649825 4.712133 2.496841 ESP Fit Center 5309 is at -0.957888 4.424422 2.496841 ESP Fit Center 5310 is at -1.176904 4.064266 2.496841 ESP Fit Center 5311 is at 2.046819 3.875181 2.214956 ESP Fit Center 5312 is at 1.899587 4.279699 2.214956 ESP Fit Center 5313 is at 1.663035 4.639358 2.214956 ESP Fit Center 5314 is at 1.349917 4.934770 2.214956 ESP Fit Center 5315 is at 0.977112 5.150009 2.214956 ESP Fit Center 5316 is at 0.564718 5.273471 2.214956 ESP Fit Center 5317 is at 0.134968 5.298502 2.214956 ESP Fit Center 5318 is at -0.288970 5.223750 2.214956 ESP Fit Center 5319 is at -0.684242 5.053246 2.214956 ESP Fit Center 5320 is at -1.029538 4.796182 2.214956 ESP Fit Center 5321 is at -1.306245 4.466417 2.214956 ESP Fit Center 5322 is at -1.499443 4.081728 2.214956 ESP Fit Center 5323 is at 2.181458 4.279571 1.886516 ESP Fit Center 5324 is at 1.974302 4.652795 1.886516 ESP Fit Center 5325 is at 1.696256 4.976680 1.886516 ESP Fit Center 5326 is at 1.358704 5.237964 1.886516 ESP Fit Center 5327 is at 0.975466 5.425952 1.886516 ESP Fit Center 5328 is at 0.562231 5.532946 1.886516 ESP Fit Center 5329 is at 0.135918 5.554566 1.886516 ESP Fit Center 5330 is at -0.286021 5.489927 1.886516 ESP Fit Center 5331 is at -0.686312 5.341676 1.886516 ESP Fit Center 5332 is at -1.048565 5.115882 1.886516 ESP Fit Center 5333 is at -1.357951 4.821788 1.886516 ESP Fit Center 5334 is at -1.601804 4.471436 1.886516 ESP Fit Center 5335 is at -1.770139 4.079168 1.886516 ESP Fit Center 5336 is at 2.394682 4.281269 1.520479 ESP Fit Center 5337 is at 2.204858 4.662487 1.520479 ESP Fit Center 5338 is at 1.948217 5.002334 1.520479 ESP Fit Center 5339 is at 1.633499 5.289237 1.520479 ESP Fit Center 5340 is at 1.271422 5.513426 1.520479 ESP Fit Center 5341 is at 0.874316 5.667266 1.520479 ESP Fit Center 5342 is at 0.455702 5.745518 1.520479 ESP Fit Center 5343 is at 0.029838 5.745518 1.520479 ESP Fit Center 5344 is at -0.388775 5.667266 1.520479 ESP Fit Center 5345 is at -0.785882 5.513426 1.520479 ESP Fit Center 5346 is at -1.147959 5.289237 1.520479 ESP Fit Center 5347 is at -1.462677 5.002334 1.520479 ESP Fit Center 5348 is at -1.719317 4.662487 1.520479 ESP Fit Center 5349 is at -1.909142 4.281269 1.520479 ESP Fit Center 5350 is at 2.538335 4.283131 1.126830 ESP Fit Center 5351 is at 2.358374 4.669058 1.126830 ESP Fit Center 5352 is at 2.114131 5.017873 1.126830 ESP Fit Center 5353 is at 1.813029 5.318975 1.126830 ESP Fit Center 5354 is at 1.464214 5.563218 1.126830 ESP Fit Center 5355 is at 1.078287 5.743178 1.126830 ESP Fit Center 5356 is at 0.666973 5.853390 1.126830 ESP Fit Center 5357 is at 0.242770 5.890503 1.126830 ESP Fit Center 5358 is at -0.181433 5.853390 1.126830 ESP Fit Center 5359 is at -0.592747 5.743178 1.126830 ESP Fit Center 5360 is at -0.978674 5.563218 1.126830 ESP Fit Center 5361 is at -1.327488 5.318975 1.126830 ESP Fit Center 5362 is at -1.628591 5.017873 1.126830 ESP Fit Center 5363 is at -1.872833 4.669058 1.126830 ESP Fit Center 5364 is at -2.052794 4.283131 1.126830 ESP Fit Center 5365 is at 2.610706 4.284259 0.716306 ESP Fit Center 5366 is at 2.435252 4.672408 0.716306 ESP Fit Center 5367 is at 2.196724 5.025321 0.716306 ESP Fit Center 5368 is at 1.901984 5.332847 0.716306 ESP Fit Center 5369 is at 1.559512 5.586138 0.716306 ESP Fit Center 5370 is at 1.179159 5.777908 0.716306 ESP Fit Center 5371 is at 0.771869 5.902639 0.716306 ESP Fit Center 5372 is at 0.349357 5.956744 0.716306 ESP Fit Center 5373 is at -0.076222 5.938666 0.716306 ESP Fit Center 5374 is at -0.492623 5.848924 0.716306 ESP Fit Center 5375 is at -0.887868 5.690102 0.716306 ESP Fit Center 5376 is at -1.250587 5.466767 0.716306 ESP Fit Center 5377 is at -1.570345 5.185344 0.716306 ESP Fit Center 5378 is at -1.837943 4.853931 0.716306 ESP Fit Center 5379 is at -2.045683 4.482060 0.716306 ESP Fit Center 5380 is at 2.435252 4.672408 0.300106 ESP Fit Center 5381 is at 2.196724 5.025321 0.300106 ESP Fit Center 5382 is at 1.901984 5.332847 0.300106 ESP Fit Center 5383 is at 1.559512 5.586138 0.300106 ESP Fit Center 5384 is at 1.179159 5.777908 0.300106 ESP Fit Center 5385 is at 0.771869 5.902639 0.300106 ESP Fit Center 5386 is at 0.349357 5.956744 0.300106 ESP Fit Center 5387 is at -0.076222 5.938666 0.300106 ESP Fit Center 5388 is at -0.492623 5.848924 0.300106 ESP Fit Center 5389 is at -0.887868 5.690102 0.300106 ESP Fit Center 5390 is at -1.250587 5.466767 0.300106 ESP Fit Center 5391 is at -1.570345 5.185344 0.300106 ESP Fit Center 5392 is at -1.837943 4.853931 0.300106 ESP Fit Center 5393 is at -2.045683 4.482060 0.300106 ESP Fit Center 5394 is at 2.358374 4.669058 -0.110417 ESP Fit Center 5395 is at 2.114131 5.017873 -0.110417 ESP Fit Center 5396 is at 1.813029 5.318975 -0.110417 ESP Fit Center 5397 is at 1.464214 5.563218 -0.110417 ESP Fit Center 5398 is at 1.078287 5.743178 -0.110417 ESP Fit Center 5399 is at 0.666973 5.853390 -0.110417 ESP Fit Center 5400 is at 0.242770 5.890503 -0.110417 ESP Fit Center 5401 is at -0.181433 5.853390 -0.110417 ESP Fit Center 5402 is at -0.592747 5.743178 -0.110417 ESP Fit Center 5403 is at -0.978674 5.563218 -0.110417 ESP Fit Center 5404 is at -1.327488 5.318975 -0.110417 ESP Fit Center 5405 is at -1.628591 5.017873 -0.110417 ESP Fit Center 5406 is at -1.872833 4.669058 -0.110417 ESP Fit Center 5407 is at 1.948217 5.002334 -0.504066 ESP Fit Center 5408 is at 1.633499 5.289237 -0.504066 ESP Fit Center 5409 is at 1.271422 5.513426 -0.504066 ESP Fit Center 5410 is at 0.874316 5.667266 -0.504066 ESP Fit Center 5411 is at 0.455702 5.745518 -0.504066 ESP Fit Center 5412 is at 0.029838 5.745518 -0.504066 ESP Fit Center 5413 is at -0.388775 5.667266 -0.504066 ESP Fit Center 5414 is at -0.785882 5.513426 -0.504066 ESP Fit Center 5415 is at -1.147959 5.289237 -0.504066 ESP Fit Center 5416 is at -1.462677 5.002334 -0.504066 ESP Fit Center 5417 is at -1.719317 4.662487 -0.504066 ESP Fit Center 5418 is at 1.696256 4.976680 -0.870103 ESP Fit Center 5419 is at 1.358704 5.237964 -0.870103 ESP Fit Center 5420 is at 0.975466 5.425952 -0.870103 ESP Fit Center 5421 is at 0.562231 5.532946 -0.870103 ESP Fit Center 5422 is at 0.135918 5.554566 -0.870103 ESP Fit Center 5423 is at -0.286021 5.489927 -0.870103 ESP Fit Center 5424 is at -0.686312 5.341676 -0.870103 ESP Fit Center 5425 is at -1.048565 5.115882 -0.870103 ESP Fit Center 5426 is at -1.357951 4.821788 -0.870103 ESP Fit Center 5427 is at 1.349917 4.934770 -1.198543 ESP Fit Center 5428 is at 0.977112 5.150009 -1.198543 ESP Fit Center 5429 is at 0.564718 5.273471 -1.198543 ESP Fit Center 5430 is at 0.134968 5.298502 -1.198543 ESP Fit Center 5431 is at -0.288970 5.223750 -1.198543 ESP Fit Center 5432 is at -0.684242 5.053246 -1.198543 ESP Fit Center 5433 is at 0.137143 4.991822 -1.480428 ESP Fit Center 5434 is at 3.433504 2.936881 -0.088672 ESP Fit Center 5435 is at 3.577157 2.938743 -0.482321 ESP Fit Center 5436 is at 3.397196 3.324671 -0.482321 ESP Fit Center 5437 is at 3.152953 3.673485 -0.482321 ESP Fit Center 5438 is at 3.756861 2.527654 -0.892845 ESP Fit Center 5439 is at 3.649528 2.939871 -0.892845 ESP Fit Center 5440 is at 3.474074 3.328020 -0.892845 ESP Fit Center 5441 is at 3.235546 3.680934 -0.892845 ESP Fit Center 5442 is at 2.940806 3.988459 -0.892845 ESP Fit Center 5443 is at 2.598334 4.241750 -0.892845 ESP Fit Center 5444 is at 3.756861 2.527654 -1.309045 ESP Fit Center 5445 is at 3.649528 2.939871 -1.309045 ESP Fit Center 5446 is at 3.474074 3.328020 -1.309045 ESP Fit Center 5447 is at 3.235546 3.680934 -1.309045 ESP Fit Center 5448 is at 2.940806 3.988459 -1.309045 ESP Fit Center 5449 is at 2.598334 4.241750 -1.309045 ESP Fit Center 5450 is at 2.217981 4.433520 -1.309045 ESP Fit Center 5451 is at 3.724481 2.103226 -1.719568 ESP Fit Center 5452 is at 3.687368 2.527429 -1.719568 ESP Fit Center 5453 is at 3.577157 2.938743 -1.719568 ESP Fit Center 5454 is at 3.397196 3.324671 -1.719568 ESP Fit Center 5455 is at 3.152953 3.673485 -1.719568 ESP Fit Center 5456 is at 2.851851 3.974588 -1.719568 ESP Fit Center 5457 is at 2.503036 4.218830 -1.719568 ESP Fit Center 5458 is at 2.117109 4.398791 -1.719568 ESP Fit Center 5459 is at 1.705795 4.509002 -1.719568 ESP Fit Center 5460 is at 3.589341 2.103226 -2.113217 ESP Fit Center 5461 is at 3.550047 2.527274 -2.113217 ESP Fit Center 5462 is at 3.433504 2.936881 -2.113217 ESP Fit Center 5463 is at 3.243680 3.318099 -2.113217 ESP Fit Center 5464 is at 2.987039 3.657947 -2.113217 ESP Fit Center 5465 is at 2.672321 3.944850 -2.113217 ESP Fit Center 5466 is at 2.310244 4.169038 -2.113217 ESP Fit Center 5467 is at 1.913138 4.322878 -2.113217 ESP Fit Center 5468 is at 1.494524 4.401131 -2.113217 ESP Fit Center 5469 is at 1.068660 4.401131 -2.113217 ESP Fit Center 5470 is at 3.550047 1.679179 -2.113217 ESP Fit Center 5471 is at 3.391252 2.103226 -2.479254 ESP Fit Center 5472 is at 3.348067 2.527898 -2.479254 ESP Fit Center 5473 is at 3.220280 2.935183 -2.479254 ESP Fit Center 5474 is at 3.013124 3.308408 -2.479254 ESP Fit Center 5475 is at 2.735078 3.632292 -2.479254 ESP Fit Center 5476 is at 2.397526 3.893577 -2.479254 ESP Fit Center 5477 is at 2.014288 4.081564 -2.479254 ESP Fit Center 5478 is at 1.601053 4.188558 -2.479254 ESP Fit Center 5479 is at 1.174740 4.210178 -2.479254 ESP Fit Center 5480 is at 0.752801 4.145539 -2.479254 ESP Fit Center 5481 is at 3.348067 1.678555 -2.479254 ESP Fit Center 5482 is at 3.135616 2.103226 -2.807694 ESP Fit Center 5483 is at 3.085641 2.530794 -2.807694 ESP Fit Center 5484 is at 2.938409 2.935311 -2.807694 ESP Fit Center 5485 is at 2.701857 3.294970 -2.807694 ESP Fit Center 5486 is at 2.388739 3.590382 -2.807694 ESP Fit Center 5487 is at 2.015934 3.805621 -2.807694 ESP Fit Center 5488 is at 1.603540 3.929084 -2.807694 ESP Fit Center 5489 is at 1.173790 3.954114 -2.807694 ESP Fit Center 5490 is at 0.749852 3.879362 -2.807694 ESP Fit Center 5491 is at 0.354580 3.708858 -2.807694 ESP Fit Center 5492 is at 3.085641 1.675659 -2.807694 ESP Fit Center 5493 is at 2.829408 2.103226 -3.089579 ESP Fit Center 5494 is at 2.772011 2.520822 -3.089579 ESP Fit Center 5495 is at 2.604076 2.907447 -3.089579 ESP Fit Center 5496 is at 2.338059 3.234426 -3.089579 ESP Fit Center 5497 is at 1.993688 3.477509 -3.089579 ESP Fit Center 5498 is at 1.596505 3.618668 -3.089579 ESP Fit Center 5499 is at 1.175965 3.647434 -3.089579 ESP Fit Center 5500 is at 0.763260 3.561673 -3.089579 ESP Fit Center 5501 is at 0.388997 3.367745 -3.089579 ESP Fit Center 5502 is at 0.080934 3.080034 -3.089579 ESP Fit Center 5503 is at -0.138082 2.719878 -3.089579 ESP Fit Center 5504 is at -0.138082 1.486575 -3.089579 ESP Fit Center 5505 is at 0.080934 1.126418 -3.089579 ESP Fit Center 5506 is at 2.772011 1.685630 -3.089579 ESP Fit Center 5507 is at 2.480980 2.103226 -3.317219 ESP Fit Center 5508 is at 2.408648 2.513441 -3.317219 ESP Fit Center 5509 is at 2.200376 2.874178 -3.317219 ESP Fit Center 5510 is at 1.881286 3.141926 -3.317219 ESP Fit Center 5511 is at 1.489864 3.284392 -3.317219 ESP Fit Center 5512 is at 1.073321 3.284392 -3.317219 ESP Fit Center 5513 is at 0.681898 3.141926 -3.317219 ESP Fit Center 5514 is at 0.362808 2.874178 -3.317219 ESP Fit Center 5515 is at 0.154537 2.513441 -3.317219 ESP Fit Center 5516 is at 0.082205 2.103226 -3.317219 ESP Fit Center 5517 is at 0.154537 1.693012 -3.317219 ESP Fit Center 5518 is at 0.362808 1.332275 -3.317219 ESP Fit Center 5519 is at 0.681898 1.064526 -3.317219 ESP Fit Center 5520 is at 1.073321 0.922060 -3.317219 ESP Fit Center 5521 is at 2.200376 1.332275 -3.317219 ESP Fit Center 5522 is at 2.408648 1.693012 -3.317219 ESP Fit Center 5523 is at 2.099835 2.103226 -3.484404 ESP Fit Center 5524 is at 1.990211 2.512348 -3.484404 ESP Fit Center 5525 is at 1.690713 2.811845 -3.484404 ESP Fit Center 5526 is at 1.281592 2.921469 -3.484404 ESP Fit Center 5527 is at 0.872471 2.811845 -3.484404 ESP Fit Center 5528 is at 0.572973 2.512348 -3.484404 ESP Fit Center 5529 is at 0.463349 2.103226 -3.484404 ESP Fit Center 5530 is at 0.572973 1.694105 -3.484404 ESP Fit Center 5531 is at 0.872471 1.394607 -3.484404 ESP Fit Center 5532 is at 1.281592 1.284984 -3.484404 ESP Fit Center 5533 is at 1.690713 1.394607 -3.484404 ESP Fit Center 5534 is at 1.990211 1.694105 -3.484404 ESP Fit Center 5535 is at 1.696370 2.103226 -3.586575 ESP Fit Center 5536 is at 1.488981 2.462435 -3.586575 ESP Fit Center 5537 is at 1.074203 2.462435 -3.586575 ESP Fit Center 5538 is at 0.866814 2.103226 -3.586575 ESP Fit Center 5539 is at 1.074203 1.744018 -3.586575 ESP Fit Center 5540 is at 1.488981 1.744018 -3.586575 ESP Fit Center 5541 is at 1.281592 2.103226 -3.620945 ESP Fit Center 5542 is at 0.567288 1.259244 3.822545 ESP Fit Center 5543 is at 0.982066 1.259244 3.788176 ESP Fit Center 5544 is at 0.774677 1.618452 3.788176 ESP Fit Center 5545 is at 0.359899 1.618452 3.788176 ESP Fit Center 5546 is at 0.152510 1.259244 3.788176 ESP Fit Center 5547 is at 0.359899 0.900035 3.788176 ESP Fit Center 5548 is at 0.774677 0.900035 3.788176 ESP Fit Center 5549 is at 1.385531 1.259244 3.686005 ESP Fit Center 5550 is at 1.275907 1.668365 3.686005 ESP Fit Center 5551 is at 0.976409 1.967863 3.686005 ESP Fit Center 5552 is at 0.567288 2.077486 3.686005 ESP Fit Center 5553 is at 0.158167 1.967863 3.686005 ESP Fit Center 5554 is at -0.141331 1.668365 3.686005 ESP Fit Center 5555 is at -0.250955 1.259244 3.686005 ESP Fit Center 5556 is at -0.141331 0.850122 3.686005 ESP Fit Center 5557 is at 0.158167 0.550625 3.686005 ESP Fit Center 5558 is at 0.567288 0.441001 3.686005 ESP Fit Center 5559 is at 0.976409 0.550625 3.686005 ESP Fit Center 5560 is at 1.275907 0.850122 3.686005 ESP Fit Center 5561 is at 1.766676 1.259244 3.518819 ESP Fit Center 5562 is at 1.694344 1.669458 3.518819 ESP Fit Center 5563 is at 1.486072 2.030195 3.518819 ESP Fit Center 5564 is at 1.166982 2.297944 3.518819 ESP Fit Center 5565 is at 0.775560 2.440410 3.518819 ESP Fit Center 5566 is at 0.359017 2.440410 3.518819 ESP Fit Center 5567 is at -0.032406 2.297944 3.518819 ESP Fit Center 5568 is at -0.351496 2.030195 3.518819 ESP Fit Center 5569 is at -0.559767 1.669458 3.518819 ESP Fit Center 5570 is at -0.632099 1.259244 3.518819 ESP Fit Center 5571 is at -0.559767 0.849029 3.518819 ESP Fit Center 5572 is at -0.351496 0.488292 3.518819 ESP Fit Center 5573 is at -0.032406 0.220544 3.518819 ESP Fit Center 5574 is at 0.359017 0.078078 3.518819 ESP Fit Center 5575 is at 0.775560 0.078078 3.518819 ESP Fit Center 5576 is at 1.166982 0.220544 3.518819 ESP Fit Center 5577 is at 1.486072 0.488292 3.518819 ESP Fit Center 5578 is at 1.694344 0.849029 3.518819 ESP Fit Center 5579 is at 2.115104 1.259244 3.291180 ESP Fit Center 5580 is at 2.057707 1.676839 3.291180 ESP Fit Center 5581 is at 1.889772 2.063464 3.291180 ESP Fit Center 5582 is at 1.623755 2.390443 3.291180 ESP Fit Center 5583 is at 1.279384 2.633527 3.291180 ESP Fit Center 5584 is at 0.882201 2.774686 3.291180 ESP Fit Center 5585 is at 0.461661 2.803451 3.291180 ESP Fit Center 5586 is at 0.048956 2.717690 3.291180 ESP Fit Center 5587 is at -0.325307 2.523763 3.291180 ESP Fit Center 5588 is at -0.633370 2.236052 3.291180 ESP Fit Center 5589 is at -0.852386 1.875895 3.291180 ESP Fit Center 5590 is at -0.966112 1.470005 3.291180 ESP Fit Center 5591 is at -0.966112 1.048483 3.291180 ESP Fit Center 5592 is at -0.852386 0.642592 3.291180 ESP Fit Center 5593 is at -0.633370 0.282436 3.291180 ESP Fit Center 5594 is at -0.325307 -0.005275 3.291180 ESP Fit Center 5595 is at 0.048956 -0.199203 3.291180 ESP Fit Center 5596 is at 0.461661 -0.284964 3.291180 ESP Fit Center 5597 is at 0.882201 -0.256198 3.291180 ESP Fit Center 5598 is at 1.279384 -0.115039 3.291180 ESP Fit Center 5599 is at 1.623755 0.128044 3.291180 ESP Fit Center 5600 is at 1.889772 0.455023 3.291180 ESP Fit Center 5601 is at 2.057707 0.841648 3.291180 ESP Fit Center 5602 is at 2.421312 1.259244 3.009295 ESP Fit Center 5603 is at 2.371337 1.686811 3.009295 ESP Fit Center 5604 is at 2.224105 2.091328 3.009295 ESP Fit Center 5605 is at 1.987553 2.450988 3.009295 ESP Fit Center 5606 is at 1.674435 2.746400 3.009295 ESP Fit Center 5607 is at -1.174925 1.893357 3.009295 ESP Fit Center 5608 is at -1.274200 1.474483 3.009295 ESP Fit Center 5609 is at -1.274200 1.044005 3.009295 ESP Fit Center 5610 is at -0.705021 -0.089325 3.009295 ESP Fit Center 5611 is at -0.359724 -0.346388 3.009295 ESP Fit Center 5612 is at 0.035548 -0.516892 3.009295 ESP Fit Center 5613 is at 0.459486 -0.591644 3.009295 ESP Fit Center 5614 is at 2.371337 0.831676 3.009295 ESP Fit Center 5615 is at 2.676948 1.259244 2.680855 ESP Fit Center 5616 is at 2.633763 1.683915 2.680855 ESP Fit Center 5617 is at 2.505976 2.091200 2.680855 ESP Fit Center 5618 is at 2.298819 2.464425 2.680855 ESP Fit Center 5619 is at -0.361794 -0.634818 2.680855 ESP Fit Center 5620 is at 0.038497 -0.783069 2.680855 ESP Fit Center 5621 is at 2.835743 1.683291 2.314818 ESP Fit Center 5622 is at 2.719200 2.092899 2.314818 ESP Fit Center 5623 is at 3.558078 1.581578 -2.048705 ESP Fit Center 5624 is at 3.402081 1.166674 -2.422141 ESP Fit Center 5625 is at 3.353670 0.752493 -2.422141 ESP Fit Center 5626 is at 3.133457 1.166674 -2.749460 ESP Fit Center 5627 is at 2.911104 0.373087 -2.749460 ESP Fit Center 5628 is at 3.076819 0.754599 -2.749460 ESP Fit Center 5629 is at 2.806138 1.166674 -3.018083 ESP Fit Center 5630 is at 2.206122 0.127416 -3.018083 ESP Fit Center 5631 is at 2.525384 0.395308 -3.018083 ESP Fit Center 5632 is at 2.733767 0.756239 -3.018083 ESP Fit Center 5633 is at 2.432702 1.166674 -3.217689 ESP Fit Center 5634 is at 2.019404 0.450820 -3.217689 ESP Fit Center 5635 is at 2.321960 0.753376 -3.217689 ESP Fit Center 5636 is at 2.027501 1.166674 -3.340605 ESP Fit Center 5637 is at 1.395409 0.801735 -3.340605 ESP Fit Center 5638 is at 1.816804 0.801735 -3.340605 ESP Fit Center 5639 is at 2.352051 -0.335019 3.732599 ESP Fit Center 5640 is at 1.936942 -0.446247 3.732599 ESP Fit Center 5641 is at 1.633062 -0.750128 3.732599 ESP Fit Center 5642 is at 1.521834 -1.165236 3.732599 ESP Fit Center 5643 is at 2.565859 0.047330 3.612531 ESP Fit Center 5644 is at 2.138243 0.047330 3.612531 ESP Fit Center 5645 is at 1.736415 -0.098923 3.612531 ESP Fit Center 5646 is at 1.408841 -0.373790 3.612531 ESP Fit Center 5647 is at 1.195033 -0.744116 3.612531 ESP Fit Center 5648 is at 1.120778 -1.165236 3.612531 ESP Fit Center 5649 is at 1.195033 -1.586356 3.612531 ESP Fit Center 5650 is at 3.159889 0.233981 3.446715 ESP Fit Center 5651 is at 2.770219 0.395388 3.446715 ESP Fit Center 5652 is at 2.352051 0.450441 3.446715 ESP Fit Center 5653 is at 0.791427 -0.747068 3.446715 ESP Fit Center 5654 is at 0.736374 -1.165236 3.446715 ESP Fit Center 5655 is at 0.791427 -1.583404 3.446715 ESP Fit Center 5656 is at 0.952834 -1.973075 3.446715 ESP Fit Center 5657 is at 3.675747 0.304877 3.237394 ESP Fit Center 5658 is at 3.341167 0.547963 3.237394 ESP Fit Center 5659 is at 2.963358 0.716174 3.237394 ESP Fit Center 5660 is at 2.558833 0.802159 3.237394 ESP Fit Center 5661 is at 0.373819 -1.165236 3.237394 ESP Fit Center 5662 is at 0.417048 -1.576534 3.237394 ESP Fit Center 5663 is at 0.544846 -1.969856 3.237394 ESP Fit Center 5664 is at 0.751627 -2.328012 3.237394 ESP Fit Center 5665 is at 1.028355 -2.635349 3.237394 ESP Fit Center 5666 is at 4.094685 0.357257 2.987398 ESP Fit Center 5667 is at 3.794828 0.643949 2.987398 ESP Fit Center 5668 is at 3.448600 0.872493 2.987398 ESP Fit Center 5669 is at 3.067127 1.035542 2.987398 ESP Fit Center 5670 is at 0.047331 -0.957808 2.987398 ESP Fit Center 5671 is at 0.047331 -1.372665 2.987398 ESP Fit Center 5672 is at 0.121407 -1.780855 2.987398 ESP Fit Center 5673 is at 0.267177 -2.169259 2.987398 ESP Fit Center 5674 is at 0.479957 -2.525392 2.987398 ESP Fit Center 5675 is at 0.752908 -2.837809 2.987398 ESP Fit Center 5676 is at 1.077256 -3.096468 2.987398 ESP Fit Center 5677 is at 4.685192 0.023558 2.700108 ESP Fit Center 5678 is at 4.470498 0.373906 2.700108 ESP Fit Center 5679 is at 4.203642 0.686355 2.700108 ESP Fit Center 5680 is at 3.891193 0.953211 2.700108 ESP Fit Center 5681 is at 3.540846 1.167904 2.700108 ESP Fit Center 5682 is at 0.233603 -2.704379 2.700108 ESP Fit Center 5683 is at 0.500460 -3.016827 2.700108 ESP Fit Center 5684 is at 0.812909 -3.283684 2.700108 ESP Fit Center 5685 is at 1.163256 -3.498377 2.700108 ESP Fit Center 5686 is at 4.978744 0.034334 2.379409 ESP Fit Center 5687 is at 4.781291 0.395942 2.379409 ESP Fit Center 5688 is at 4.534386 0.725768 2.379409 ESP Fit Center 5689 is at 0.169716 -3.056241 2.379409 ESP Fit Center 5690 is at 0.461047 -3.347572 2.379409 ESP Fit Center 5691 is at 0.790873 -3.594477 2.379409 ESP Fit Center 5692 is at 1.152480 -3.791929 2.379409 ESP Fit Center 5693 is at 5.358968 -0.341557 2.029638 ESP Fit Center 5694 is at 5.222353 0.051877 2.029638 ESP Fit Center 5695 is at 5.034518 0.423591 2.029638 ESP Fit Center 5696 is at 4.798813 0.766953 2.029638 ESP Fit Center 5697 is at 0.339183 -3.546068 2.029638 ESP Fit Center 5698 is at 0.674476 -3.793114 2.029638 ESP Fit Center 5699 is at 1.039706 -3.993266 2.029638 ESP Fit Center 5700 is at 1.428355 -4.142951 2.029638 ESP Fit Center 5701 is at 1.833487 -4.239499 2.029638 ESP Fit Center 5702 is at 5.657629 -1.165236 1.655525 ESP Fit Center 5703 is at 5.631563 -0.750938 1.655525 ESP Fit Center 5704 is at 5.553778 -0.343172 1.655525 ESP Fit Center 5705 is at 5.425500 0.051628 1.655525 ESP Fit Center 5706 is at 5.248751 0.427238 1.655525 ESP Fit Center 5707 is at 0.244996 -3.712228 1.655525 ESP Fit Center 5708 is at 0.580834 -3.956228 1.655525 ESP Fit Center 5709 is at 0.944604 -4.156213 1.655525 ESP Fit Center 5710 is at 1.330571 -4.309028 1.655525 ESP Fit Center 5711 is at 1.732647 -4.412263 1.655525 ESP Fit Center 5712 is at 2.144492 -4.464291 1.655525 ESP Fit Center 5713 is at 5.800813 -1.165236 1.262129 ESP Fit Center 5714 is at 5.775668 -0.749534 1.262129 ESP Fit Center 5715 is at 5.700598 -0.339893 1.262129 ESP Fit Center 5716 is at 5.576700 0.057712 1.262129 ESP Fit Center 5717 is at 5.405778 0.437483 1.262129 ESP Fit Center 5718 is at 0.392931 -4.003512 1.262129 ESP Fit Center 5719 is at 0.749331 -4.218964 1.262129 ESP Fit Center 5720 is at 1.129103 -4.389885 1.262129 ESP Fit Center 5721 is at 1.526708 -4.513784 1.262129 ESP Fit Center 5722 is at 1.936349 -4.588853 1.262129 ESP Fit Center 5723 is at 2.352051 -4.613999 1.262129 ESP Fit Center 5724 is at 2.767753 -4.588853 1.262129 ESP Fit Center 5725 is at 5.775668 -1.580939 1.262129 ESP Fit Center 5726 is at 5.897359 -1.165236 0.854771 ESP Fit Center 5727 is at 5.873387 -0.753651 0.854771 ESP Fit Center 5728 is at 5.801795 -0.347632 0.854771 ESP Fit Center 5729 is at 5.683551 0.047330 0.854771 ESP Fit Center 5730 is at 5.520254 0.425895 0.854771 ESP Fit Center 5731 is at 0.579397 -4.235563 0.854771 ESP Fit Center 5732 is at 0.947826 -4.420595 0.854771 ESP Fit Center 5733 is at 1.335245 -4.561604 0.854771 ESP Fit Center 5734 is at 1.736415 -4.656683 0.854771 ESP Fit Center 5735 is at 2.145910 -4.704546 0.854771 ESP Fit Center 5736 is at 2.558192 -4.704546 0.854771 ESP Fit Center 5737 is at 2.967687 -4.656683 0.854771 ESP Fit Center 5738 is at 3.368857 -4.561604 0.854771 ESP Fit Center 5739 is at 3.756276 -4.420595 0.854771 ESP Fit Center 5740 is at 4.124705 -4.235563 0.854771 ESP Fit Center 5741 is at 5.520254 -2.756368 0.854771 ESP Fit Center 5742 is at 5.683551 -2.377803 0.854771 ESP Fit Center 5743 is at 5.801795 -1.982841 0.854771 ESP Fit Center 5744 is at 5.873387 -1.576821 0.854771 ESP Fit Center 5745 is at 5.945960 -1.165236 0.438959 ESP Fit Center 5746 is at 5.921660 -0.748009 0.438959 ESP Fit Center 5747 is at 5.849086 -0.336424 0.438959 ESP Fit Center 5748 is at 5.729221 0.063953 0.438959 ESP Fit Center 5749 is at 5.563686 0.447707 0.438959 ESP Fit Center 5750 is at 0.555096 -4.277653 0.438959 ESP Fit Center 5751 is at 0.928576 -4.465222 0.438959 ESP Fit Center 5752 is at 1.321306 -4.608164 0.438959 ESP Fit Center 5753 is at 1.727975 -4.704546 0.438959 ESP Fit Center 5754 is at 2.143084 -4.753065 0.438959 ESP Fit Center 5755 is at 4.498185 -4.047994 0.438959 ESP Fit Center 5756 is at 4.818341 -3.779351 0.438959 ESP Fit Center 5757 is at 5.105145 -3.475357 0.438959 ESP Fit Center 5758 is at 5.354718 -3.140122 0.438959 ESP Fit Center 5759 is at 5.563686 -2.778180 0.438959 ESP Fit Center 5760 is at 5.729221 -2.394426 0.438959 ESP Fit Center 5761 is at 5.849086 -1.994049 0.438959 ESP Fit Center 5762 is at 5.921660 -1.582464 0.438959 ESP Fit Center 5763 is at 5.945960 -1.165236 0.020316 ESP Fit Center 5764 is at 5.921660 -0.748009 0.020316 ESP Fit Center 5765 is at 5.849086 -0.336424 0.020316 ESP Fit Center 5766 is at 5.729221 0.063953 0.020316 ESP Fit Center 5767 is at 5.563686 0.447707 0.020316 ESP Fit Center 5768 is at 0.555096 -4.277653 0.020316 ESP Fit Center 5769 is at 0.928576 -4.465222 0.020316 ESP Fit Center 5770 is at 1.321306 -4.608164 0.020316 ESP Fit Center 5771 is at 5.105145 -3.475357 0.020316 ESP Fit Center 5772 is at 5.354718 -3.140122 0.020316 ESP Fit Center 5773 is at 5.563686 -2.778180 0.020316 ESP Fit Center 5774 is at 5.729221 -2.394426 0.020316 ESP Fit Center 5775 is at 5.849086 -1.994049 0.020316 ESP Fit Center 5776 is at 5.921660 -1.582464 0.020316 ESP Fit Center 5777 is at 5.897359 -1.165236 -0.395496 ESP Fit Center 5778 is at 5.873387 -0.753651 -0.395496 ESP Fit Center 5779 is at 5.801795 -0.347632 -0.395496 ESP Fit Center 5780 is at 5.683551 0.047330 -0.395496 ESP Fit Center 5781 is at 5.520254 0.425895 -0.395496 ESP Fit Center 5782 is at 0.579397 -4.235563 -0.395496 ESP Fit Center 5783 is at 0.947826 -4.420595 -0.395496 ESP Fit Center 5784 is at 5.801795 -1.982841 -0.395496 ESP Fit Center 5785 is at 5.873387 -1.576821 -0.395496 ESP Fit Center 5786 is at 5.800813 -1.165236 -0.802854 ESP Fit Center 5787 is at 5.775668 -0.749534 -0.802854 ESP Fit Center 5788 is at 5.700598 -0.339893 -0.802854 ESP Fit Center 5789 is at 5.576700 0.057712 -0.802854 ESP Fit Center 5790 is at 5.405778 0.437483 -0.802854 ESP Fit Center 5791 is at 0.392931 -4.003512 -0.802854 ESP Fit Center 5792 is at 0.749331 -4.218964 -0.802854 ESP Fit Center 5793 is at 5.631563 -0.750938 -1.196250 ESP Fit Center 5794 is at 5.553778 -0.343172 -1.196250 ESP Fit Center 5795 is at 5.425500 0.051628 -1.196250 ESP Fit Center 5796 is at 5.248751 0.427238 -1.196250 ESP Fit Center 5797 is at 5.358968 -0.341557 -1.570362 ESP Fit Center 5798 is at 5.222353 0.051877 -1.570362 ESP Fit Center 5799 is at 5.034518 0.423591 -1.570362 ESP Fit Center 5800 is at 4.978744 0.034334 -1.920133 ESP Fit Center 5801 is at 4.781291 0.395942 -1.920133 ESP Fit Center 5802 is at 4.685192 0.023558 -2.240832 ESP Fit Center 5803 is at 4.470498 0.373906 -2.240832 ESP Fit Center 5804 is at 4.203642 0.686355 -2.240832 ESP Fit Center 5805 is at 4.094685 0.357257 -2.528122 ESP Fit Center 5806 is at 3.794828 0.643949 -2.528122 ESP Fit Center 5807 is at 3.675747 0.304877 -2.778118 ESP Fit Center 5808 is at 3.341167 0.547963 -2.778118 ESP Fit Center 5809 is at 3.159889 0.233981 -2.987440 ESP Fit Center 5810 is at 2.565859 0.047330 -3.153256 ESP Fit Center 5811 is at 2.352051 -0.335019 -3.273324 ESP Fit Center 5812 is at 2.931828 -1.741171 4.160053 ESP Fit Center 5813 is at 3.349146 -1.741171 4.128780 ESP Fit Center 5814 is at 3.140487 -1.379763 4.128780 ESP Fit Center 5815 is at 2.723169 -1.379763 4.128780 ESP Fit Center 5816 is at 2.514510 -1.741171 4.128780 ESP Fit Center 5817 is at 2.723169 -2.102579 4.128780 ESP Fit Center 5818 is at 3.140487 -2.102579 4.128780 ESP Fit Center 5819 is at 3.757142 -1.741171 4.035657 ESP Fit Center 5820 is at 3.646571 -1.328514 4.035657 ESP Fit Center 5821 is at 3.344485 -1.026428 4.035657 ESP Fit Center 5822 is at 2.931828 -0.915857 4.035657 ESP Fit Center 5823 is at 2.519171 -1.026428 4.035657 ESP Fit Center 5824 is at 2.217085 -1.328514 4.035657 ESP Fit Center 5825 is at 2.106513 -1.741171 4.035657 ESP Fit Center 5826 is at 2.217085 -2.153828 4.035657 ESP Fit Center 5827 is at 2.519171 -2.455914 4.035657 ESP Fit Center 5828 is at 2.931828 -2.566486 4.035657 ESP Fit Center 5829 is at 3.344485 -2.455914 4.035657 ESP Fit Center 5830 is at 3.646571 -2.153828 4.035657 ESP Fit Center 5831 is at 4.146702 -1.741171 3.882766 ESP Fit Center 5832 is at 4.073437 -1.325660 3.882766 ESP Fit Center 5833 is at 3.862476 -0.960265 3.882766 ESP Fit Center 5834 is at 3.539265 -0.689059 3.882766 ESP Fit Center 5835 is at 3.142789 -0.544753 3.882766 ESP Fit Center 5836 is at 2.720867 -0.544753 3.882766 ESP Fit Center 5837 is at 2.324391 -0.689059 3.882766 ESP Fit Center 5838 is at 2.001180 -0.960265 3.882766 ESP Fit Center 5839 is at 1.790219 -1.325660 3.882766 ESP Fit Center 5840 is at 1.716953 -1.741171 3.882766 ESP Fit Center 5841 is at 1.790219 -2.156683 3.882766 ESP Fit Center 5842 is at 2.001180 -2.522077 3.882766 ESP Fit Center 5843 is at 2.324391 -2.793283 3.882766 ESP Fit Center 5844 is at 2.720867 -2.937589 3.882766 ESP Fit Center 5845 is at 3.142789 -2.937589 3.882766 ESP Fit Center 5846 is at 3.539265 -2.793283 3.882766 ESP Fit Center 5847 is at 3.862476 -2.522077 3.882766 ESP Fit Center 5848 is at 4.073437 -2.156683 3.882766 ESP Fit Center 5849 is at 4.509124 -1.741171 3.673522 ESP Fit Center 5850 is at 4.455379 -1.332937 3.673522 ESP Fit Center 5851 is at 4.297806 -0.952523 3.673522 ESP Fit Center 5852 is at 4.047145 -0.625854 3.673522 ESP Fit Center 5853 is at 3.720476 -0.375193 3.673522 ESP Fit Center 5854 is at 3.340062 -0.217620 3.673522 ESP Fit Center 5855 is at 2.931828 -0.163875 3.673522 ESP Fit Center 5856 is at 1.354532 -1.741171 3.673522 ESP Fit Center 5857 is at 1.408277 -2.149405 3.673522 ESP Fit Center 5858 is at 1.565849 -2.529819 3.673522 ESP Fit Center 5859 is at 1.816511 -2.856488 3.673522 ESP Fit Center 5860 is at 2.143180 -3.107150 3.673522 ESP Fit Center 5861 is at 2.523594 -3.264722 3.673522 ESP Fit Center 5862 is at 2.931828 -3.318467 3.673522 ESP Fit Center 5863 is at 3.340062 -3.264722 3.673522 ESP Fit Center 5864 is at 3.720476 -3.107150 3.673522 ESP Fit Center 5865 is at 4.047145 -2.856488 3.673522 ESP Fit Center 5866 is at 4.297806 -2.529819 3.673522 ESP Fit Center 5867 is at 4.455379 -2.149405 3.673522 ESP Fit Center 5868 is at 4.836312 -1.741171 3.412599 ESP Fit Center 5869 is at 4.791786 -1.331763 3.412599 ESP Fit Center 5870 is at 4.660291 -0.941499 3.412599 ESP Fit Center 5871 is at 4.447974 -0.588627 3.412599 ESP Fit Center 5872 is at 4.164765 -0.289646 3.412599 ESP Fit Center 5873 is at 3.823904 -0.058537 3.412599 ESP Fit Center 5874 is at 1.127038 -2.349276 3.412599 ESP Fit Center 5875 is at 1.299957 -2.723035 3.412599 ESP Fit Center 5876 is at 1.549181 -3.050883 3.412599 ESP Fit Center 5877 is at 1.863056 -3.317491 3.412599 ESP Fit Center 5878 is at 2.226906 -3.510392 3.412599 ESP Fit Center 5879 is at 2.623717 -3.620566 3.412599 ESP Fit Center 5880 is at 3.034935 -3.642862 3.412599 ESP Fit Center 5881 is at 3.441331 -3.576236 3.412599 ESP Fit Center 5882 is at 3.823904 -3.423805 3.412599 ESP Fit Center 5883 is at 4.164765 -3.192696 3.412599 ESP Fit Center 5884 is at 4.447974 -2.893716 3.412599 ESP Fit Center 5885 is at 4.660291 -2.540843 3.412599 ESP Fit Center 5886 is at 4.791786 -2.150579 3.412599 ESP Fit Center 5887 is at 5.120956 -1.741171 3.105825 ESP Fit Center 5888 is at 5.081396 -1.326876 3.105825 ESP Fit Center 5889 is at 4.964144 -0.927554 3.105825 ESP Fit Center 5890 is at 4.773440 -0.557639 3.105825 ESP Fit Center 5891 is at 4.516175 -0.230500 3.105825 ESP Fit Center 5892 is at 4.201647 0.042040 3.105825 ESP Fit Center 5893 is at 1.211057 -3.094400 3.105825 ESP Fit Center 5894 is at 1.498254 -3.395604 3.105825 ESP Fit Center 5895 is at 1.837264 -3.637012 3.105825 ESP Fit Center 5896 is at 2.215834 -3.809899 3.105825 ESP Fit Center 5897 is at 2.620283 -3.908017 3.105825 ESP Fit Center 5898 is at 3.035991 -3.927820 3.105825 ESP Fit Center 5899 is at 3.447934 -3.868591 3.105825 ESP Fit Center 5900 is at 3.841225 -3.732472 3.105825 ESP Fit Center 5901 is at 4.201647 -3.524382 3.105825 ESP Fit Center 5902 is at 4.516175 -3.251842 3.105825 ESP Fit Center 5903 is at 4.773440 -2.924703 3.105825 ESP Fit Center 5904 is at 4.964144 -2.554788 3.105825 ESP Fit Center 5905 is at 5.081396 -2.155466 3.105825 ESP Fit Center 5906 is at 5.356699 -1.741171 2.760053 ESP Fit Center 5907 is at 5.321820 -1.331366 2.760053 ESP Fit Center 5908 is at 5.218184 -0.933350 2.760053 ESP Fit Center 5909 is at 5.048775 -0.558574 2.760053 ESP Fit Center 5910 is at 4.818464 -0.217819 2.760053 ESP Fit Center 5911 is at 1.489919 -3.690761 2.760053 ESP Fit Center 5912 is at 1.840142 -3.906401 2.760053 ESP Fit Center 5913 is at 2.221770 -4.059752 2.760053 ESP Fit Center 5914 is at 2.623826 -4.146402 2.760053 ESP Fit Center 5915 is at 3.034742 -4.163857 2.760053 ESP Fit Center 5916 is at 3.442698 -4.111617 2.760053 ESP Fit Center 5917 is at 3.835957 -3.991182 2.760053 ESP Fit Center 5918 is at 4.203206 -3.806020 2.760053 ESP Fit Center 5919 is at 4.533879 -3.561455 2.760053 ESP Fit Center 5920 is at 4.818464 -3.264524 2.760053 ESP Fit Center 5921 is at 5.048775 -2.923768 2.760053 ESP Fit Center 5922 is at 5.218184 -2.548992 2.760053 ESP Fit Center 5923 is at 5.321820 -2.150976 2.760053 ESP Fit Center 5924 is at 5.538274 -1.741171 2.383008 ESP Fit Center 5925 is at 5.506185 -1.333433 2.383008 ESP Fit Center 5926 is at 5.410706 -0.935735 2.383008 ESP Fit Center 5927 is at 5.254189 -0.557869 2.383008 ESP Fit Center 5928 is at 1.748526 -4.063532 2.383008 ESP Fit Center 5929 is at 2.126392 -4.220049 2.383008 ESP Fit Center 5930 is at 2.524090 -4.315528 2.383008 ESP Fit Center 5931 is at 2.931828 -4.347618 2.383008 ESP Fit Center 5932 is at 3.339566 -4.315528 2.383008 ESP Fit Center 5933 is at 3.737264 -4.220049 2.383008 ESP Fit Center 5934 is at 4.115130 -4.063532 2.383008 ESP Fit Center 5935 is at 4.463859 -3.849831 2.383008 ESP Fit Center 5936 is at 4.774864 -3.584207 2.383008 ESP Fit Center 5937 is at 5.040487 -3.273202 2.383008 ESP Fit Center 5938 is at 5.254189 -2.924473 2.383008 ESP Fit Center 5939 is at 5.410706 -2.546607 2.383008 ESP Fit Center 5940 is at 5.506185 -2.148909 2.383008 ESP Fit Center 5941 is at 5.661626 -1.741171 1.983112 ESP Fit Center 5942 is at 5.629634 -1.324469 1.983112 ESP Fit Center 5943 is at 5.534408 -0.917535 1.983112 ESP Fit Center 5944 is at 2.208482 -4.373389 1.983112 ESP Fit Center 5945 is at 2.618765 -4.452958 1.983112 ESP Fit Center 5946 is at 3.036387 -4.468966 1.983112 ESP Fit Center 5947 is at 3.451557 -4.421037 1.983112 ESP Fit Center 5948 is at 3.854546 -4.310293 1.983112 ESP Fit Center 5949 is at 4.235907 -4.139332 1.983112 ESP Fit Center 5950 is at 4.586701 -3.912160 1.983112 ESP Fit Center 5951 is at 4.898706 -3.634102 1.983112 ESP Fit Center 5952 is at 5.164610 -3.311675 1.983112 ESP Fit Center 5953 is at 5.378179 -2.952437 1.983112 ESP Fit Center 5954 is at 5.534408 -2.564807 1.983112 ESP Fit Center 5955 is at 5.629634 -2.157873 1.983112 ESP Fit Center 5956 is at 5.723999 -1.741171 1.569298 ESP Fit Center 5957 is at 5.692812 -1.325020 1.569298 ESP Fit Center 5958 is at 2.723169 -4.525534 1.569298 ESP Fit Center 5959 is at 3.140487 -4.525534 1.569298 ESP Fit Center 5960 is at 3.553144 -4.463336 1.569298 ESP Fit Center 5961 is at 3.951922 -4.340329 1.569298 ESP Fit Center 5962 is at 4.327913 -4.159262 1.569298 ESP Fit Center 5963 is at 4.672718 -3.924178 1.569298 ESP Fit Center 5964 is at 4.978634 -3.640329 1.569298 ESP Fit Center 5965 is at 5.238828 -3.314057 1.569298 ESP Fit Center 5966 is at 5.447487 -2.952649 1.569298 ESP Fit Center 5967 is at 5.599950 -2.564178 1.569298 ESP Fit Center 5968 is at 5.692812 -2.157323 1.569298 ESP Fit Center 5969 is at 3.553144 -4.463336 1.150809 ESP Fit Center 5970 is at 3.951922 -4.340329 1.150809 ESP Fit Center 5971 is at 4.327913 -4.159262 1.150809 ESP Fit Center 5972 is at 4.672718 -3.924178 1.150809 ESP Fit Center 5973 is at 4.978634 -3.640329 1.150809 ESP Fit Center 5974 is at 5.238828 -3.314057 1.150809 ESP Fit Center 5975 is at 5.447487 -2.952649 1.150809 ESP Fit Center 5976 is at 5.599950 -2.564178 1.150809 ESP Fit Center 5977 is at 5.692812 -2.157323 1.150809 ESP Fit Center 5978 is at 3.645353 1.150053 2.664927 ESP Fit Center 5979 is at 3.322143 1.421258 2.664927 ESP Fit Center 5980 is at 4.080684 1.157794 2.455683 ESP Fit Center 5981 is at 3.830022 1.484463 2.455683 ESP Fit Center 5982 is at 3.503353 1.735125 2.455683 ESP Fit Center 5983 is at 3.122940 1.892697 2.455683 ESP Fit Center 5984 is at 4.443168 1.168818 2.194760 ESP Fit Center 5985 is at 4.230852 1.521691 2.194760 ESP Fit Center 5986 is at 3.947642 1.820671 2.194760 ESP Fit Center 5987 is at 3.606782 2.051781 2.194760 ESP Fit Center 5988 is at 3.224209 2.204212 2.194760 ESP Fit Center 5989 is at 4.747022 1.182763 1.887986 ESP Fit Center 5990 is at 4.556317 1.552678 1.887986 ESP Fit Center 5991 is at 4.299052 1.879818 1.887986 ESP Fit Center 5992 is at 3.984524 2.152357 1.887986 ESP Fit Center 5993 is at 3.624102 2.360447 1.887986 ESP Fit Center 5994 is at 5.104697 0.778952 1.542215 ESP Fit Center 5995 is at 5.001062 1.176967 1.542215 ESP Fit Center 5996 is at 4.831652 1.551744 1.542215 ESP Fit Center 5997 is at 4.601342 1.892499 1.542215 ESP Fit Center 5998 is at 4.316756 2.189430 1.542215 ESP Fit Center 5999 is at 3.986083 2.433995 1.542215 ESP Fit Center 6000 is at 3.618834 2.619158 1.542215 ESP Fit Center 6001 is at 5.289062 0.776884 1.165169 ESP Fit Center 6002 is at 5.193583 1.174583 1.165169 ESP Fit Center 6003 is at 5.037066 1.552448 1.165169 ESP Fit Center 6004 is at 4.823365 1.901177 1.165169 ESP Fit Center 6005 is at 4.557741 2.212182 1.165169 ESP Fit Center 6006 is at 4.246736 2.477806 1.165169 ESP Fit Center 6007 is at 3.898007 2.691507 1.165169 ESP Fit Center 6008 is at 5.412511 0.785848 0.765273 ESP Fit Center 6009 is at 5.317285 1.192783 0.765273 ESP Fit Center 6010 is at 5.161056 1.580412 0.765273 ESP Fit Center 6011 is at 4.947487 1.939650 0.765273 ESP Fit Center 6012 is at 4.681584 2.262077 0.765273 ESP Fit Center 6013 is at 4.369578 2.540135 0.765273 ESP Fit Center 6014 is at 4.018784 2.767307 0.765273 ESP Fit Center 6015 is at 5.475690 0.785298 0.351459 ESP Fit Center 6016 is at 5.382828 1.192153 0.351459 ESP Fit Center 6017 is at 5.230364 1.580624 0.351459 ESP Fit Center 6018 is at 5.021705 1.942032 0.351459 ESP Fit Center 6019 is at 4.761511 2.268305 0.351459 ESP Fit Center 6020 is at 4.455595 2.552153 0.351459 ESP Fit Center 6021 is at 4.110791 2.787237 0.351459 ESP Fit Center 6022 is at 5.475690 0.785298 -0.067030 ESP Fit Center 6023 is at 5.382828 1.192153 -0.067030 ESP Fit Center 6024 is at 5.230364 1.580624 -0.067030 ESP Fit Center 6025 is at 5.021705 1.942032 -0.067030 ESP Fit Center 6026 is at 4.761511 2.268305 -0.067030 ESP Fit Center 6027 is at 4.455595 2.552153 -0.067030 ESP Fit Center 6028 is at 4.110791 2.787237 -0.067030 ESP Fit Center 6029 is at 5.412511 0.785848 -0.480844 ESP Fit Center 6030 is at 5.317285 1.192783 -0.480844 ESP Fit Center 6031 is at 5.161056 1.580412 -0.480844 ESP Fit Center 6032 is at 4.947487 1.939650 -0.480844 ESP Fit Center 6033 is at 4.681584 2.262077 -0.480844 ESP Fit Center 6034 is at 4.369578 2.540135 -0.480844 ESP Fit Center 6035 is at 4.018784 2.767307 -0.480844 ESP Fit Center 6036 is at 5.289062 0.776884 -0.880740 ESP Fit Center 6037 is at 5.193583 1.174583 -0.880740 ESP Fit Center 6038 is at 5.037066 1.552448 -0.880740 ESP Fit Center 6039 is at 4.823365 1.901177 -0.880740 ESP Fit Center 6040 is at 4.557741 2.212182 -0.880740 ESP Fit Center 6041 is at 4.246736 2.477806 -0.880740 ESP Fit Center 6042 is at 5.104697 0.778952 -1.257785 ESP Fit Center 6043 is at 5.001062 1.176967 -1.257785 ESP Fit Center 6044 is at 4.831652 1.551744 -1.257785 ESP Fit Center 6045 is at 4.601342 1.892499 -1.257785 ESP Fit Center 6046 is at 4.316756 2.189430 -1.257785 ESP Fit Center 6047 is at 4.864273 0.783442 -1.603557 ESP Fit Center 6048 is at 4.747022 1.182763 -1.603557 ESP Fit Center 6049 is at 4.556317 1.552678 -1.603557 ESP Fit Center 6050 is at 4.299052 1.879818 -1.603557 ESP Fit Center 6051 is at 4.574663 0.778554 -1.910331 ESP Fit Center 6052 is at 4.443168 1.168818 -1.910331 ESP Fit Center 6053 is at 4.230852 1.521691 -1.910331 ESP Fit Center 6054 is at 3.947642 1.820671 -1.910331 ESP Fit Center 6055 is at 4.238256 0.777381 -2.171254 ESP Fit Center 6056 is at 4.080684 1.157794 -2.171254 ESP Fit Center 6057 is at 3.830022 1.484463 -2.171254 ESP Fit Center 6058 is at -0.112339 -1.342481 2.907705 ESP Fit Center 6059 is at -0.001768 -1.755138 2.907705 ESP Fit Center 6060 is at -0.217672 -2.123387 2.754814 ESP Fit Center 6061 is at -0.075673 -2.708459 2.545570 ESP Fit Center 6062 is at -0.355796 -2.918801 2.284647 ESP Fit Center 6063 is at 0.008053 -3.111702 2.284647 ESP Fit Center 6064 is at -0.381589 -3.238321 1.977873 ESP Fit Center 6065 is at -0.003018 -3.411209 1.977873 ESP Fit Center 6066 is at -0.728933 -3.292070 1.632101 ESP Fit Center 6067 is at -0.378711 -3.507711 1.632101 ESP Fit Center 6068 is at 0.002918 -3.661062 1.632101 ESP Fit Center 6069 is at -0.819055 -3.451140 1.255056 ESP Fit Center 6070 is at -0.470326 -3.664841 1.255056 ESP Fit Center 6071 is at -0.092461 -3.821359 1.255056 ESP Fit Center 6072 is at -0.770854 -3.633779 0.855160 ESP Fit Center 6073 is at -0.403699 -3.833431 0.855160 ESP Fit Center 6074 is at -0.010371 -3.974698 0.855160 ESP Fit Center 6075 is at -0.683110 -3.760571 0.441346 ESP Fit Center 6076 is at -0.307119 -3.941639 0.441346 ESP Fit Center 6077 is at 0.091659 -4.064646 0.441346 ESP Fit Center 6078 is at -0.307119 -3.941639 0.022857 ESP Fit Center 6079 is at 0.091659 -4.064646 0.022857 ESP Fit Center 6080 is at -0.010371 -3.974698 -0.390957 ESP Fit Center 6081 is at -2.984366 2.845323 1.733964 ESP Fit Center 6082 is at -3.073266 3.216689 1.427190 ESP Fit Center 6083 is at -2.794404 3.813049 1.081419 ESP Fit Center 6084 is at -3.103146 3.541322 1.081419 ESP Fit Center 6085 is at -3.361524 3.221326 1.081419 ESP Fit Center 6086 is at -2.884526 3.972119 0.704374 ESP Fit Center 6087 is at -3.195531 3.706495 0.704374 ESP Fit Center 6088 is at -3.461155 3.395490 0.704374 ESP Fit Center 6089 is at -2.836325 4.154758 0.304478 ESP Fit Center 6090 is at -3.168700 3.901399 0.304478 ESP Fit Center 6091 is at -3.458505 3.600273 0.304478 ESP Fit Center 6092 is at -2.748581 4.281550 -0.109337 ESP Fit Center 6093 is at -3.093385 4.046466 -0.109337 ESP Fit Center 6094 is at -3.399301 3.762618 -0.109337 ESP Fit Center 6095 is at -3.659495 3.436345 -0.109337 ESP Fit Center 6096 is at -2.748581 4.281550 -0.527825 ESP Fit Center 6097 is at -3.093385 4.046466 -0.527825 ESP Fit Center 6098 is at -3.399301 3.762618 -0.527825 ESP Fit Center 6099 is at -3.659495 3.436345 -0.527825 ESP Fit Center 6100 is at -2.469170 4.354410 -0.941640 ESP Fit Center 6101 is at -2.836325 4.154758 -0.941640 ESP Fit Center 6102 is at -3.168700 3.901399 -0.941640 ESP Fit Center 6103 is at -3.458505 3.600273 -0.941640 ESP Fit Center 6104 is at -3.698947 3.258437 -0.941640 ESP Fit Center 6105 is at -2.535797 4.185820 -1.341536 ESP Fit Center 6106 is at -2.884526 3.972119 -1.341536 ESP Fit Center 6107 is at -3.195531 3.706495 -1.341536 ESP Fit Center 6108 is at -3.461155 3.395490 -1.341536 ESP Fit Center 6109 is at -2.444181 4.028690 -1.718581 ESP Fit Center 6110 is at -2.794404 3.813049 -1.718581 ESP Fit Center 6111 is at -3.103146 3.541322 -1.718581 ESP Fit Center 6112 is at -3.361524 3.221326 -1.718581 ESP Fit Center 6113 is at -2.068489 3.932187 -2.064352 ESP Fit Center 6114 is at -2.447059 3.759300 -2.064352 ESP Fit Center 6115 is at -2.786069 3.517892 -2.064352 ESP Fit Center 6116 is at -3.073266 3.216689 -2.064352 ESP Fit Center 6117 is at -3.298270 2.866576 -2.064352 ESP Fit Center 6118 is at -2.057417 3.632680 -2.371126 ESP Fit Center 6119 is at -2.421267 3.439780 -2.371126 ESP Fit Center 6120 is at -2.735142 3.173172 -2.371126 ESP Fit Center 6121 is at -2.984366 2.845323 -2.371126 ESP Fit Center 6122 is at -1.760730 3.387011 -2.632050 ESP Fit Center 6123 is at -2.141143 3.229438 -2.632050 ESP Fit Center 6124 is at -2.467812 2.978776 -2.632050 ESP Fit Center 6125 is at -2.718474 2.652108 -2.632050 ESP Fit Center 6126 is at -1.959933 2.915572 -2.841294 ESP Fit Center 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Fit Center 6379 is at -1.799848 -3.118246 3.564498 ESP Fit Center 6380 is at -1.542185 -2.790602 3.564498 ESP Fit Center 6381 is at -2.472803 0.668929 3.246880 ESP Fit Center 6382 is at -2.870284 0.790657 3.246880 ESP Fit Center 6383 is at -5.619979 -2.614776 3.246880 ESP Fit Center 6384 is at -5.417243 -2.977690 3.246880 ESP Fit Center 6385 is at -1.767386 -3.445073 3.246880 ESP Fit Center 6386 is at -1.479745 -3.144953 3.246880 ESP Fit Center 6387 is at -2.969953 1.025619 2.897034 ESP Fit Center 6388 is at -5.759975 -2.814517 2.897034 ESP Fit Center 6389 is at -5.541583 -3.170900 2.897034 ESP Fit Center 6390 is at -1.503151 -3.488732 2.897034 ESP Fit Center 6391 is at -1.231698 -3.170900 2.897034 ESP Fit Center 6392 is at -6.026901 -2.615057 2.521477 ESP Fit Center 6393 is at -5.851735 -2.988721 2.521477 ESP Fit Center 6394 is at -1.281331 -3.491608 2.521477 ESP Fit Center 6395 is at -6.259707 -2.215932 2.127207 ESP Fit Center 6396 is at -6.146755 -2.609842 2.127207 ESP Fit Center 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ESP Fit Center 6669 is at -6.097387 1.950429 0.714313 ESP Fit Center 6670 is at -6.246276 1.553717 0.714313 ESP Fit Center 6671 is at -6.321936 1.136794 0.714313 ESP Fit Center 6672 is at -6.321936 0.713062 0.714313 ESP Fit Center 6673 is at -6.246276 0.296140 0.714313 ESP Fit Center 6674 is at -3.967912 3.324928 0.297558 ESP Fit Center 6675 is at -4.384668 3.288467 0.297558 ESP Fit Center 6676 is at -4.788761 3.180191 0.297558 ESP Fit Center 6677 is at -5.167912 3.003389 0.297558 ESP Fit Center 6678 is at -5.510603 2.763435 0.297558 ESP Fit Center 6679 is at -5.806419 2.467619 0.297558 ESP Fit Center 6680 is at -6.046373 2.124928 0.297558 ESP Fit Center 6681 is at -6.223175 1.745777 0.297558 ESP Fit Center 6682 is at -6.331451 1.341684 0.297558 ESP Fit Center 6683 is at -6.367912 0.924928 0.297558 ESP Fit Center 6684 is at -6.331451 0.508173 0.297558 ESP Fit Center 6685 is at -4.073952 3.286087 -0.119198 ESP Fit Center 6686 is at -4.493849 3.229208 -0.119198 ESP Fit Center 6687 is at 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ESP Fit Center 6724 is at -0.993632 1.325220 -3.591061 ESP Fit Center 6725 is at -1.402574 1.447649 -3.591061 ESP Fit Center 6726 is at -1.828727 1.472470 -3.591061 ESP Fit Center 6727 is at -2.249117 1.398344 -3.591061 ESP Fit Center 6728 is at -2.641080 1.229267 -3.591061 ESP Fit Center 6729 is at -3.547902 -0.576364 -3.591061 ESP Fit Center 6730 is at -3.449458 -0.991733 -3.591061 ESP Fit Center 6731 is at -3.257877 -1.373202 -3.591061 ESP Fit Center 6732 is at -2.983487 -1.700208 -3.591061 ESP Fit Center 6733 is at -2.641080 -1.955120 -3.591061 ESP Fit Center 6734 is at -2.249117 -2.124196 -3.591061 ESP Fit Center 6735 is at -0.236344 0.053286 -3.886878 ESP Fit Center 6736 is at -0.403723 0.438631 -3.886878 ESP Fit Center 6737 is at -0.668859 0.764527 -3.886878 ESP Fit Center 6738 is at -1.012089 1.006806 -3.886878 ESP Fit Center 6739 is at -1.407957 1.147497 -3.886878 ESP Fit Center 6740 is at -1.827104 1.176168 -3.886878 ESP Fit Center 6741 is at -2.238443 1.090690 -3.886878 ESP Fit Center 6742 is at -2.611466 0.897405 -3.886878 ESP Fit Center 6743 is at -2.918509 0.610647 -3.886878 ESP Fit Center 6744 is at -3.136800 0.251683 -3.886878 ESP Fit Center 6745 is at -3.250149 -0.152863 -3.886878 ESP Fit Center 6746 is at -3.250149 -0.572989 -3.886878 ESP Fit Center 6747 is at -3.136800 -0.977536 -3.886878 ESP Fit Center 6748 is at -2.918509 -1.336500 -3.886878 ESP Fit Center 6749 is at -2.611466 -1.623258 -3.886878 ESP Fit Center 6750 is at -2.238443 -1.816543 -3.886878 ESP Fit Center 6751 is at -1.827104 -1.902020 -3.886878 ESP Fit Center 6752 is at -1.407957 -1.873350 -3.886878 ESP Fit Center 6753 is at -1.012089 -1.732658 -3.886878 ESP Fit Center 6754 is at -0.521827 -0.362926 -4.126832 ESP Fit Center 6755 is at -0.594196 0.047498 -4.126832 ESP Fit Center 6756 is at -0.802574 0.408419 -4.126832 ESP Fit Center 6757 is at -1.121827 0.676304 -4.126832 ESP Fit Center 6758 is at -1.513449 0.818843 -4.126832 ESP Fit Center 6759 is at -1.930205 0.818843 -4.126832 ESP Fit Center 6760 is at -2.321827 0.676304 -4.126832 ESP Fit Center 6761 is at -2.641080 0.408419 -4.126832 ESP Fit Center 6762 is at -2.849458 0.047498 -4.126832 ESP Fit Center 6763 is at -2.921827 -0.362926 -4.126832 ESP Fit Center 6764 is at -2.849458 -0.773351 -4.126832 ESP Fit Center 6765 is at -2.641080 -1.134271 -4.126832 ESP Fit Center 6766 is at -2.321827 -1.402157 -4.126832 ESP Fit Center 6767 is at -1.930205 -1.544696 -4.126832 ESP Fit Center 6768 is at -1.513449 -1.544696 -4.126832 ESP Fit Center 6769 is at -1.121827 -1.402157 -4.126832 ESP Fit Center 6770 is at -0.802574 -1.134271 -4.126832 ESP Fit Center 6771 is at -0.594196 -0.773351 -4.126832 ESP Fit Center 6772 is at -0.900979 -0.362926 -4.303633 ESP Fit Center 6773 is at -1.010952 0.047498 -4.303633 ESP Fit Center 6774 is at -1.311403 0.347949 -4.303633 ESP Fit Center 6775 is at -1.721827 0.457922 -4.303633 ESP Fit Center 6776 is at -2.132251 0.347949 -4.303633 ESP Fit Center 6777 is at -2.432703 0.047498 -4.303633 ESP Fit Center 6778 is at -2.542675 -0.362926 -4.303633 ESP Fit Center 6779 is at -2.432703 -0.773351 -4.303633 ESP Fit Center 6780 is at -2.132251 -1.073802 -4.303633 ESP Fit Center 6781 is at -1.721827 -1.183775 -4.303633 ESP Fit Center 6782 is at -1.311403 -1.073802 -4.303633 ESP Fit Center 6783 is at -1.010952 -0.773351 -4.303633 ESP Fit Center 6784 is at -1.305071 -0.362926 -4.411910 ESP Fit Center 6785 is at -1.513449 -0.002005 -4.411910 ESP Fit Center 6786 is at -1.930205 -0.002005 -4.411910 ESP Fit Center 6787 is at -2.138583 -0.362926 -4.411910 ESP Fit Center 6788 is at -1.930205 -0.723847 -4.411910 ESP Fit Center 6789 is at -1.513449 -0.723847 -4.411910 ESP Fit Center 6790 is at -1.721827 -0.362926 -4.448371 ESP Fit Center 6791 is at -0.477656 -3.918198 -1.369994 ESP Fit Center 6792 is at -0.074663 -4.049138 -1.369994 ESP Fit Center 6793 is at 0.345234 -4.106017 -1.369994 ESP Fit Center 6794 is at 0.768539 -4.087007 -1.369994 ESP Fit Center 6795 is at -0.369575 -4.000121 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-3.625256 ESP Fit Center 6832 is at -0.745408 -2.718432 -3.625256 ESP Fit Center 6833 is at -0.438365 -3.005190 -3.625256 ESP Fit Center 6834 is at -0.065342 -3.198475 -3.625256 ESP Fit Center 6835 is at 0.345997 -3.283953 -3.625256 ESP Fit Center 6836 is at 0.765143 -3.255282 -3.625256 ESP Fit Center 6837 is at 1.161012 -3.114591 -3.625256 ESP Fit Center 6838 is at 1.504242 -2.872312 -3.625256 ESP Fit Center 6839 is at 1.769378 -2.546416 -3.625256 ESP Fit Center 6840 is at 1.936757 -2.161071 -3.625256 ESP Fit Center 6841 is at 1.651274 -1.744859 -3.865211 ESP Fit Center 6842 is at 1.578905 -1.334434 -3.865211 ESP Fit Center 6843 is at 1.370527 -0.973514 -3.865211 ESP Fit Center 6844 is at -0.748726 -1.744859 -3.865211 ESP Fit Center 6845 is at -0.676357 -2.155283 -3.865211 ESP Fit Center 6846 is at -0.467980 -2.516204 -3.865211 ESP Fit Center 6847 is at -0.148726 -2.784089 -3.865211 ESP Fit Center 6848 is at 0.242896 -2.926628 -3.865211 ESP Fit Center 6849 is at 0.659652 -2.926628 -3.865211 ESP Fit Center 6850 is at 1.051274 -2.784089 -3.865211 ESP Fit Center 6851 is at 1.370527 -2.516204 -3.865211 ESP Fit Center 6852 is at 1.578905 -2.155283 -3.865211 ESP Fit Center 6853 is at 1.272122 -1.744859 -4.042012 ESP Fit Center 6854 is at 1.162149 -1.334434 -4.042012 ESP Fit Center 6855 is at 0.861698 -1.033983 -4.042012 ESP Fit Center 6856 is at -0.259602 -1.334434 -4.042012 ESP Fit Center 6857 is at -0.369575 -1.744859 -4.042012 ESP Fit Center 6858 is at -0.259602 -2.155283 -4.042012 ESP Fit Center 6859 is at 0.040850 -2.455734 -4.042012 ESP Fit Center 6860 is at 0.451274 -2.565707 -4.042012 ESP Fit Center 6861 is at 0.861698 -2.455734 -4.042012 ESP Fit Center 6862 is at 1.162149 -2.155283 -4.042012 ESP Fit Center 6863 is at 0.868029 -1.744859 -4.150288 ESP Fit Center 6864 is at 0.659652 -1.383938 -4.150288 ESP Fit Center 6865 is at 0.242896 -1.383938 -4.150288 ESP Fit Center 6866 is at 0.034518 -1.744859 -4.150288 ESP Fit Center 6867 is at 0.242896 -2.105780 -4.150288 ESP Fit Center 6868 is at 0.659652 -2.105780 -4.150288 ESP Fit Center 6869 is at 0.451274 -1.744859 -4.186750 ESP Fit Center 6870 is at 1.852936 -0.049872 -3.416445 ESP Fit Center 6871 is at 0.052936 0.989358 -3.416445 ESP Fit Center 6872 is at 1.473785 -0.049872 -3.593246 ESP Fit Center 6873 is at 1.363812 0.360552 -3.593246 ESP Fit Center 6874 is at 1.063360 0.661003 -3.593246 ESP Fit Center 6875 is at 0.652936 0.770976 -3.593246 ESP Fit Center 6876 is at 0.242512 0.661003 -3.593246 ESP Fit Center 6877 is at 0.861314 0.311049 -3.701523 ESP Fit Center 6878 is at 5.269487 -3.439775 -0.376026 ESP Fit Center 6879 is at 5.483056 -3.080537 -0.376026 ESP Fit Center 6880 is at 5.639284 -2.692908 -0.376026 ESP Fit Center 6881 is at 5.734511 -2.285973 -0.376026 ESP Fit Center 6882 is at 5.828875 -1.869271 -0.789840 ESP Fit Center 6883 is at 5.797689 -1.453120 -0.789840 ESP Fit Center 6884 is at 5.343704 -3.442157 -0.789840 ESP Fit Center 6885 is at 5.552363 -3.080749 -0.789840 ESP Fit Center 6886 is at 5.704827 -2.692278 -0.789840 ESP Fit Center 6887 is at 5.797689 -2.285423 -0.789840 ESP Fit Center 6888 is at 5.828875 -1.869271 -1.208329 ESP Fit Center 6889 is at 5.797689 -1.453120 -1.208329 ESP Fit Center 6890 is at 5.704827 -1.046265 -1.208329 ESP Fit Center 6891 is at 5.343704 -3.442157 -1.208329 ESP Fit Center 6892 is at 5.552363 -3.080749 -1.208329 ESP Fit Center 6893 is at 5.704827 -2.692278 -1.208329 ESP Fit Center 6894 is at 5.797689 -2.285423 -1.208329 ESP Fit Center 6895 is at 5.766503 -1.869271 -1.622143 ESP Fit Center 6896 is at 5.734511 -1.452570 -1.622143 ESP Fit Center 6897 is at 5.639284 -1.045635 -1.622143 ESP Fit Center 6898 is at 5.483056 -0.658006 -1.622143 ESP Fit Center 6899 is at 5.269487 -3.439775 -1.622143 ESP Fit Center 6900 is at 5.483056 -3.080537 -1.622143 ESP Fit Center 6901 is at 5.639284 -2.692908 -1.622143 ESP Fit Center 6902 is at 5.734511 -2.285973 -1.622143 ESP Fit Center 6903 is at 5.643151 -1.869271 -2.022039 ESP Fit Center 6904 is at 5.611061 -1.461533 -2.022039 ESP Fit Center 6905 is at 5.515582 -1.063835 -2.022039 ESP Fit Center 6906 is at 5.359065 -0.685969 -2.022039 ESP Fit Center 6907 is at 5.145364 -0.337241 -2.022039 ESP Fit Center 6908 is at 4.879741 -3.712307 -2.022039 ESP Fit Center 6909 is at 5.145364 -3.401302 -2.022039 ESP Fit Center 6910 is at 5.359065 -3.052573 -2.022039 ESP Fit Center 6911 is at 5.515582 -2.674708 -2.022039 ESP Fit Center 6912 is at 5.611061 -2.277009 -2.022039 ESP Fit Center 6913 is at 5.461576 -1.869271 -2.399084 ESP Fit Center 6914 is at 5.426696 -1.459466 -2.399084 ESP Fit Center 6915 is at 5.323061 -1.061450 -2.399084 ESP Fit Center 6916 is at 5.153651 -0.686674 -2.399084 ESP Fit Center 6917 is at 4.923341 -0.345919 -2.399084 ESP Fit Center 6918 is at 4.638756 -0.048988 -2.399084 ESP Fit Center 6919 is at 4.638756 -3.689555 -2.399084 ESP Fit Center 6920 is at 4.923341 -3.392624 -2.399084 ESP Fit Center 6921 is at 5.153651 -3.051869 -2.399084 ESP Fit Center 6922 is at 5.323061 -2.677092 -2.399084 ESP Fit Center 6923 is at 5.426696 -2.279077 -2.399084 ESP Fit Center 6924 is at 5.225833 -1.869271 -2.744856 ESP Fit Center 6925 is at 5.186272 -1.454976 -2.744856 ESP Fit Center 6926 is at 5.069021 -1.055655 -2.744856 ESP Fit Center 6927 is at 4.878316 -0.685739 -2.744856 ESP Fit Center 6928 is at 4.621051 -0.358600 -2.744856 ESP Fit Center 6929 is at 4.306523 -0.086060 -2.744856 ESP Fit Center 6930 is at 3.946101 0.122030 -2.744856 ESP Fit Center 6931 is at 4.306523 -3.652483 -2.744856 ESP Fit Center 6932 is at 4.621051 -3.379943 -2.744856 ESP Fit Center 6933 is at 4.878316 -3.052803 -2.744856 ESP Fit Center 6934 is at 5.069021 -2.682888 -2.744856 ESP Fit Center 6935 is at 5.186272 -2.283567 -2.744856 ESP Fit Center 6936 is at 4.941188 -1.869271 -3.051630 ESP Fit Center 6937 is at 4.896662 -1.459864 -3.051630 ESP Fit Center 6938 is at 4.765167 -1.069599 -3.051630 ESP Fit Center 6939 is at 4.552851 -0.716727 -3.051630 ESP Fit Center 6940 is at 4.269641 -0.417746 -3.051630 ESP Fit Center 6941 is at 3.928781 -0.186637 -3.051630 ESP Fit Center 6942 is at 3.546208 -0.034206 -3.051630 ESP Fit Center 6943 is at 3.928781 -3.551906 -3.051630 ESP Fit Center 6944 is at 4.269641 -3.320797 -3.051630 ESP Fit Center 6945 is at 4.552851 -3.021816 -3.051630 ESP Fit Center 6946 is at 4.765167 -2.668943 -3.051630 ESP Fit Center 6947 is at 4.896662 -2.278679 -3.051630 ESP Fit Center 6948 is at 4.614001 -1.869271 -3.312553 ESP Fit Center 6949 is at 4.560256 -1.461037 -3.312553 ESP Fit Center 6950 is at 4.402683 -1.080623 -3.312553 ESP Fit Center 6951 is at 4.152021 -0.753955 -3.312553 ESP Fit Center 6952 is at 3.825353 -0.503293 -3.312553 ESP Fit Center 6953 is at 3.444939 -0.345720 -3.312553 ESP Fit Center 6954 is at 3.036705 -0.291975 -3.312553 ESP Fit Center 6955 is at 2.628470 -0.345720 -3.312553 ESP Fit Center 6956 is at 2.248056 -0.503293 -3.312553 ESP Fit Center 6957 is at 1.921388 -2.984588 -3.312553 ESP Fit Center 6958 is at 2.248056 -3.235250 -3.312553 ESP Fit Center 6959 is at 2.628470 -3.392823 -3.312553 ESP Fit Center 6960 is at 3.036705 -3.446568 -3.312553 ESP Fit Center 6961 is at 3.444939 -3.392823 -3.312553 ESP Fit Center 6962 is at 3.825353 -3.235250 -3.312553 ESP Fit Center 6963 is at 4.152021 -2.984588 -3.312553 ESP Fit Center 6964 is at 4.402683 -2.657919 -3.312553 ESP Fit Center 6965 is at 4.560256 -2.277506 -3.312553 ESP Fit Center 6966 is at 4.251579 -1.869271 -3.521797 ESP Fit Center 6967 is at 4.178313 -1.453760 -3.521797 ESP Fit Center 6968 is at 3.967352 -1.088365 -3.521797 ESP Fit Center 6969 is at 3.644142 -0.817159 -3.521797 ESP Fit Center 6970 is at 3.247665 -0.672854 -3.521797 ESP Fit Center 6971 is at 2.825744 -0.672854 -3.521797 ESP Fit Center 6972 is at 2.429267 -0.817159 -3.521797 ESP Fit Center 6973 is at 2.106057 -1.088365 -3.521797 ESP Fit Center 6974 is at 2.106057 -2.650178 -3.521797 ESP Fit Center 6975 is at 2.429267 -2.921384 -3.521797 ESP Fit Center 6976 is at 2.825744 -3.065689 -3.521797 ESP Fit Center 6977 is at 3.247665 -3.065689 -3.521797 ESP Fit Center 6978 is at 3.644142 -2.921384 -3.521797 ESP Fit Center 6979 is at 3.967352 -2.650178 -3.521797 ESP Fit Center 6980 is at 4.178313 -2.284783 -3.521797 ESP Fit Center 6981 is at 3.862019 -1.869271 -3.674688 ESP Fit Center 6982 is at 3.751448 -1.456614 -3.674688 ESP Fit Center 6983 is at 3.449362 -1.154528 -3.674688 ESP Fit Center 6984 is at 3.036705 -1.043957 -3.674688 ESP Fit Center 6985 is at 2.624047 -1.154528 -3.674688 ESP Fit Center 6986 is at 2.321961 -1.456614 -3.674688 ESP Fit Center 6987 is at 2.211390 -1.869271 -3.674688 ESP Fit Center 6988 is at 2.321961 -2.281929 -3.674688 ESP Fit Center 6989 is at 2.624047 -2.584015 -3.674688 ESP Fit Center 6990 is at 3.036705 -2.694586 -3.674688 ESP Fit Center 6991 is at 3.449362 -2.584015 -3.674688 ESP Fit Center 6992 is at 3.751448 -2.281929 -3.674688 ESP Fit Center 6993 is at 3.454023 -1.869271 -3.767811 ESP Fit Center 6994 is at 3.245364 -1.507863 -3.767811 ESP Fit Center 6995 is at 2.828045 -1.507863 -3.767811 ESP Fit Center 6996 is at 2.619386 -1.869271 -3.767811 ESP Fit Center 6997 is at 2.828045 -2.230680 -3.767811 ESP Fit Center 6998 is at 3.245364 -2.230680 -3.767811 ESP Fit Center 6999 is at 3.036705 -1.869271 -3.799084 ESP Fit Center 7000 is at 3.199570 -4.683595 0.577642 ESP Fit Center 7001 is at 3.608512 -4.561166 0.577642 ESP Fit Center 7002 is at 2.359345 -4.885130 0.234951 ESP Fit Center 7003 is at 2.775044 -4.948813 0.234951 ESP Fit Center 7004 is at 3.195053 -4.927512 0.234951 ESP Fit Center 7005 is at 3.602177 -4.822101 0.234951 ESP Fit Center 7006 is at 3.979748 -4.636894 0.234951 ESP Fit Center 7007 is at 4.312308 -4.379473 0.234951 ESP Fit Center 7008 is at 4.586242 -4.060378 0.234951 ESP Fit Center 7009 is at 1.752686 -4.826134 -0.144200 ESP Fit Center 7010 is at 2.142693 -5.004244 -0.144200 ESP Fit Center 7011 is at 2.559359 -5.105327 -0.144200 ESP Fit Center 7012 is at 2.987626 -5.125727 -0.144200 ESP Fit Center 7013 is at 3.412015 -5.064710 -0.144200 ESP Fit Center 7014 is at 3.817187 -4.924478 -0.144200 ESP Fit Center 7015 is at 4.188497 -4.710102 -0.144200 ESP Fit Center 7016 is at 4.512527 -4.429329 -0.144200 ESP Fit Center 7017 is at 4.777564 -4.092306 -0.144200 ESP Fit Center 7018 is at 4.974030 -3.711216 -0.144200 ESP Fit Center 7019 is at 1.246963 -4.581373 -0.548293 ESP Fit Center 7020 is at 1.578250 -4.845566 -0.548293 ESP Fit Center 7021 is at 1.951387 -5.046359 -0.548293 ESP Fit Center 7022 is at 2.354380 -5.177299 -0.548293 ESP Fit Center 7023 is at 2.774277 -5.234178 -0.548293 ESP Fit Center 7024 is at 3.197582 -5.215168 -0.548293 ESP Fit Center 7025 is at 3.610690 -5.120878 -0.548293 ESP Fit Center 7026 is at 4.000324 -4.954341 -0.548293 ESP Fit Center 7027 is at 4.353959 -4.720908 -0.548293 ESP Fit Center 7028 is at 4.660230 -4.428083 -0.548293 ESP Fit Center 7029 is at 4.909294 -4.085277 -0.548293 ESP Fit Center 7030 is at 1.041810 -4.415710 -0.965049 ESP Fit Center 7031 is at 1.337626 -4.711526 -0.965049 ESP Fit Center 7032 is at 1.680317 -4.951481 -0.965049 ESP Fit Center 7033 is at 2.059468 -5.128282 -0.965049 ESP Fit Center 7034 is at 2.463561 -5.236558 -0.965049 ESP Fit Center 7035 is at 2.880317 -5.273020 -0.965049 ESP Fit Center 7036 is at 3.297072 -5.236558 -0.965049 ESP Fit Center 7037 is at 3.701165 -5.128282 -0.965049 ESP Fit Center 7038 is at 4.080317 -4.951481 -0.965049 ESP Fit Center 7039 is at 4.423007 -4.711526 -0.965049 ESP Fit Center 7040 is at 4.718823 -4.415710 -0.965049 ESP Fit Center 7041 is at 4.958778 -4.073020 -0.965049 ESP Fit Center 7042 is at 0.968174 -4.262273 -1.381804 ESP Fit Center 7043 is at 1.246963 -4.581373 -1.381804 ESP Fit Center 7044 is at 1.578250 -4.845566 -1.381804 ESP Fit Center 7045 is at 1.951387 -5.046359 -1.381804 ESP Fit Center 7046 is at 2.354380 -5.177299 -1.381804 ESP Fit Center 7047 is at 2.774277 -5.234178 -1.381804 ESP Fit Center 7048 is at 3.197582 -5.215168 -1.381804 ESP Fit Center 7049 is at 3.610690 -5.120878 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ESP Fit Center 7068 is at 2.359345 -4.885130 -2.165049 ESP Fit Center 7069 is at 2.775044 -4.948813 -2.165049 ESP Fit Center 7070 is at 3.195053 -4.927512 -2.165049 ESP Fit Center 7071 is at 3.602177 -4.822101 -2.165049 ESP Fit Center 7072 is at 3.979748 -4.636894 -2.165049 ESP Fit Center 7073 is at 4.312308 -4.379473 -2.165049 ESP Fit Center 7074 is at 4.586242 -4.060378 -2.165049 ESP Fit Center 7075 is at 1.344267 -3.883296 -2.507739 ESP Fit Center 7076 is at 1.618657 -4.210301 -2.507739 ESP Fit Center 7077 is at 1.961063 -4.465213 -2.507739 ESP Fit Center 7078 is at 2.353027 -4.634290 -2.507739 ESP Fit Center 7079 is at 2.773417 -4.708416 -2.507739 ESP Fit Center 7080 is at 3.199570 -4.683595 -2.507739 ESP Fit Center 7081 is at 3.608512 -4.561166 -2.507739 ESP Fit Center 7082 is at 3.978197 -4.347728 -2.507739 ESP Fit Center 7083 is at 4.288695 -4.054789 -2.507739 ESP Fit Center 7084 is at 1.683634 -3.846593 -2.803555 ESP Fit Center 7085 is at 1.990678 -4.133351 -2.803555 ESP Fit Center 7086 is at 2.363701 -4.326636 -2.803555 ESP Fit Center 7087 is at 2.775040 -4.412113 -2.803555 ESP Fit Center 7088 is at 3.194186 -4.383443 -2.803555 ESP Fit Center 7089 is at 3.590055 -4.242751 -2.803555 ESP Fit Center 7090 is at 3.933285 -4.000473 -2.803555 ESP Fit Center 7091 is at 4.198421 -3.674577 -2.803555 ESP Fit Center 7092 is at 1.961063 -3.644365 -3.043510 ESP Fit Center 7093 is at 2.280317 -3.912250 -3.043510 ESP Fit Center 7094 is at 2.671939 -4.054789 -3.043510 ESP Fit Center 7095 is at 3.088695 -4.054789 -3.043510 ESP Fit Center 7096 is at 3.480317 -3.912250 -3.043510 ESP Fit Center 7097 is at 3.799570 -3.644365 -3.043510 ESP Fit Center 7098 is at 2.469893 -3.583895 -3.220311 ESP Fit Center 7099 is at 2.880317 -3.693868 -3.220311 ESP Fit Center 7100 is at 3.290741 -3.583895 -3.220311 ESP Fit Center 7101 is at -4.145953 -1.077443 4.511734 ESP Fit Center 7102 is at -3.729197 -1.077443 4.475273 ESP Fit Center 7103 is at -3.937575 -0.716522 4.475273 ESP Fit Center 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ESP Fit Center 7159 is at -6.129094 -0.455229 3.311734 ESP Fit Center 7160 is at -6.213750 -0.867169 3.311734 ESP Fit Center 7161 is at -6.213750 -1.287718 3.311734 ESP Fit Center 7162 is at -6.129094 -1.699658 3.311734 ESP Fit Center 7163 is at -5.963248 -2.086124 3.311734 ESP Fit Center 7164 is at -5.723002 -2.431295 3.311734 ESP Fit Center 7165 is at -3.614255 1.114247 2.932582 ESP Fit Center 7166 is at -4.038643 1.175265 2.932582 ESP Fit Center 7167 is at -4.466910 1.154864 2.932582 ESP Fit Center 7168 is at -4.883577 1.053782 2.932582 ESP Fit Center 7169 is at -5.273584 0.875671 2.932582 ESP Fit Center 7170 is at -5.622836 0.626970 2.932582 ESP Fit Center 7171 is at -5.918709 0.316668 2.932582 ESP Fit Center 7172 is at -6.150510 -0.044022 2.932582 ESP Fit Center 7173 is at -6.309861 -0.442062 2.932582 ESP Fit Center 7174 is at -6.391003 -0.863067 2.932582 ESP Fit Center 7175 is at -6.391003 -1.291819 2.932582 ESP Fit Center 7176 is at -6.309861 -1.712824 2.932582 ESP Fit Center 7177 is at -6.150510 -2.110864 2.932582 ESP Fit Center 7178 is at -5.918709 -2.471554 2.932582 ESP Fit Center 7179 is at -5.074883 1.095896 2.528490 ESP Fit Center 7180 is at -5.448019 0.895103 2.528490 ESP Fit Center 7181 is at -5.779306 0.630910 2.528490 ESP Fit Center 7182 is at -6.058096 0.311810 2.528490 ESP Fit Center 7183 is at -6.275428 -0.051942 2.528490 ESP Fit Center 7184 is at -6.424316 -0.448655 2.528490 ESP Fit Center 7185 is at -6.499977 -0.865577 2.528490 ESP Fit Center 7186 is at -6.499977 -1.289309 2.528490 ESP Fit Center 7187 is at -6.424316 -1.706231 2.528490 ESP Fit Center 7188 is at -6.275428 -2.102944 2.528490 ESP Fit Center 7189 is at -5.688643 0.761064 2.111734 ESP Fit Center 7190 is at -5.984460 0.465247 2.111734 ESP Fit Center 7191 is at -6.224414 0.122557 2.111734 ESP Fit Center 7192 is at -6.401215 -0.256595 2.111734 ESP Fit Center 7193 is at -6.509492 -0.660688 2.111734 ESP Fit Center 7194 is at -6.545953 -1.077443 2.111734 ESP Fit Center 7195 is at 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-1.718412 4.116015 ESP Fit Center 7214 is at -1.169657 -1.307987 3.939214 ESP Fit Center 7215 is at -1.242026 -0.897563 3.939214 ESP Fit Center 7216 is at -1.450404 -0.536642 3.939214 ESP Fit Center 7217 is at -1.769657 -0.268757 3.939214 ESP Fit Center 7218 is at -2.161279 -0.126218 3.939214 ESP Fit Center 7219 is at -1.769657 -2.347218 3.939214 ESP Fit Center 7220 is at -1.450404 -2.079333 3.939214 ESP Fit Center 7221 is at -1.242026 -1.718412 3.939214 ESP Fit Center 7222 is at -0.826967 -1.307987 3.699260 ESP Fit Center 7223 is at -0.884174 -0.891775 3.699260 ESP Fit Center 7224 is at -1.051552 -0.506430 3.699260 ESP Fit Center 7225 is at -1.316689 -0.180534 3.699260 ESP Fit Center 7226 is at -1.659919 0.061744 3.699260 ESP Fit Center 7227 is at -2.055787 0.202436 3.699260 ESP Fit Center 7228 is at -1.316689 -2.435441 3.699260 ESP Fit Center 7229 is at -1.051552 -2.109545 3.699260 ESP Fit Center 7230 is at -0.884174 -1.724200 3.699260 ESP Fit Center 7231 is at -0.531150 -1.307987 3.403443 ESP Fit Center 7232 is at -0.580707 -0.883999 3.403443 ESP Fit Center 7233 is at -0.726707 -0.482867 3.403443 ESP Fit Center 7234 is at -0.961279 -0.126218 3.403443 ESP Fit Center 7235 is at -1.271777 0.166721 3.403443 ESP Fit Center 7236 is at -1.641462 0.380159 3.403443 ESP Fit Center 7237 is at -2.050404 0.502588 3.403443 ESP Fit Center 7238 is at -1.271777 -2.782696 3.403443 ESP Fit Center 7239 is at -0.961279 -2.489757 3.403443 ESP Fit Center 7240 is at -0.726707 -2.133108 3.403443 ESP Fit Center 7241 is at -0.580707 -1.731976 3.403443 ESP Fit Center 7242 is at -0.291196 -1.307987 3.060753 ESP Fit Center 7243 is at -0.333742 -0.889596 3.060753 ESP Fit Center 7244 is at -1.270226 -3.071861 3.060753 ESP Fit Center 7245 is at -0.937666 -2.814441 3.060753 ESP Fit Center 7246 is at -0.663732 -2.495346 3.060753 ESP Fit Center 7247 is at -0.459639 -2.127641 3.060753 ESP Fit Center 7248 is at -0.333742 -1.726379 3.060753 ESP Fit Center 7249 is at -1.061476 -3.145070 2.681601 ESP Fit Center 7250 is at -0.737447 -2.864297 2.681601 ESP Fit Center 7251 is at -0.472410 -2.527274 2.681601 ESP Fit Center 7252 is at -0.896015 -3.155876 2.277509 ESP Fit Center 7253 is at -0.589743 -2.863051 2.277509 ESP Fit Center 7254 is at -0.826967 -3.146494 1.860753 ESP Fit Center 7255 is at -3.914636 -3.393549 3.909607 ESP Fit Center 7256 is at -3.504212 -3.503522 3.909607 ESP Fit Center 7257 is at -3.093788 -3.393549 3.909607 ESP Fit Center 7258 is at -4.423465 -3.454019 3.732806 ESP Fit Center 7259 is at -4.104212 -3.721904 3.732806 ESP Fit Center 7260 is at -3.712590 -3.864443 3.732806 ESP Fit Center 7261 is at -3.295834 -3.864443 3.732806 ESP Fit Center 7262 is at -2.904212 -3.721904 3.732806 ESP Fit Center 7263 is at -4.919185 -3.297283 3.492852 ESP Fit Center 7264 is at -4.700894 -3.656247 3.492852 ESP Fit Center 7265 is at -4.393851 -3.943005 3.492852 ESP Fit Center 7266 is at -4.020827 -4.136290 3.492852 ESP Fit Center 7267 is at -3.609489 -4.221767 3.492852 ESP Fit Center 7268 is at -3.190342 -4.193097 3.492852 ESP Fit Center 7269 is at -2.794474 -4.052405 3.492852 ESP Fit Center 7270 is at -2.451244 -3.810127 3.492852 ESP Fit Center 7271 is at -5.231843 -3.311480 3.197035 ESP Fit Center 7272 is at -5.040262 -3.692949 3.197035 ESP Fit Center 7273 is at -4.765872 -4.019955 3.197035 ESP Fit Center 7274 is at -4.423465 -4.274867 3.197035 ESP Fit Center 7275 is at -4.031502 -4.443944 3.197035 ESP Fit Center 7276 is at -3.611112 -4.518070 3.197035 ESP Fit Center 7277 is at -3.184959 -4.493249 3.197035 ESP Fit Center 7278 is at -2.776017 -4.370820 3.197035 ESP Fit Center 7279 is at -2.406332 -4.157382 3.197035 ESP Fit Center 7280 is at -2.095834 -3.864443 3.197035 ESP Fit Center 7281 is at -5.487353 -3.304888 2.854345 ESP Fit Center 7282 is at -5.321507 -3.691355 2.854345 ESP Fit Center 7283 is at -5.081261 -4.036526 2.854345 ESP Fit Center 7284 is at -4.776450 -4.326270 2.854345 ESP Fit Center 7285 is at -4.419554 -4.548725 2.854345 ESP Fit Center 7286 is at 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-4.238983 2.475193 ESP Fit Center 7305 is at -1.606965 -3.901960 2.475193 ESP Fit Center 7306 is at -5.633687 -3.708174 2.071101 ESP Fit Center 7307 is at -5.416355 -4.071927 2.071101 ESP Fit Center 7308 is at -5.137565 -4.391027 2.071101 ESP Fit Center 7309 is at -4.806278 -4.655220 2.071101 ESP Fit Center 7310 is at -4.433142 -4.856013 2.071101 ESP Fit Center 7311 is at -4.030149 -4.986953 2.071101 ESP Fit Center 7312 is at -3.610252 -5.043832 2.071101 ESP Fit Center 7313 is at -3.186946 -5.024822 2.071101 ESP Fit Center 7314 is at -2.773838 -4.930532 2.071101 ESP Fit Center 7315 is at -2.384205 -4.763995 2.071101 ESP Fit Center 7316 is at -2.030570 -4.530562 2.071101 ESP Fit Center 7317 is at -1.724298 -4.237737 2.071101 ESP Fit Center 7318 is at -1.475235 -3.894931 2.071101 ESP Fit Center 7319 is at -5.759474 -3.503522 1.654345 ESP Fit Center 7320 is at -5.582673 -3.882674 1.654345 ESP Fit Center 7321 is at -5.342719 -4.225364 1.654345 ESP Fit Center 7322 is at -5.046902 -4.521180 1.654345 ESP Fit Center 7323 is at -4.704212 -4.761134 1.654345 ESP Fit Center 7324 is at -4.325060 -4.937936 1.654345 ESP Fit Center 7325 is at -3.920968 -5.046212 1.654345 ESP Fit Center 7326 is at -3.504212 -5.082674 1.654345 ESP Fit Center 7327 is at -3.087456 -5.046212 1.654345 ESP Fit Center 7328 is at -2.683364 -4.937936 1.654345 ESP Fit Center 7329 is at -2.304212 -4.761134 1.654345 ESP Fit Center 7330 is at -1.961522 -4.521180 1.654345 ESP Fit Center 7331 is at -1.665705 -4.225364 1.654345 ESP Fit Center 7332 is at -1.425751 -3.882674 1.654345 ESP Fit Center 7333 is at -5.633687 -3.708174 1.237589 ESP Fit Center 7334 is at -5.416355 -4.071927 1.237589 ESP Fit Center 7335 is at -5.137565 -4.391027 1.237589 ESP Fit Center 7336 is at -4.806278 -4.655220 1.237589 ESP Fit Center 7337 is at -4.433142 -4.856013 1.237589 ESP Fit Center 7338 is at -4.030149 -4.986953 1.237589 ESP Fit Center 7339 is at -3.610252 -5.043832 1.237589 ESP Fit Center 7340 is at -3.186946 -5.024822 1.237589 ESP Fit Center 7341 is at -2.773838 -4.930532 1.237589 ESP Fit Center 7342 is at -2.384205 -4.763995 1.237589 ESP Fit Center 7343 is at -2.030570 -4.530562 1.237589 ESP Fit Center 7344 is at -1.724298 -4.237737 1.237589 ESP Fit Center 7345 is at -5.508769 -3.716095 0.833497 ESP Fit Center 7346 is at -5.276968 -4.076784 0.833497 ESP Fit Center 7347 is at -4.981095 -4.387087 0.833497 ESP Fit Center 7348 is at -4.631843 -4.635788 0.833497 ESP Fit Center 7349 is at -4.241836 -4.813898 0.833497 ESP Fit Center 7350 is at -3.825169 -4.914980 0.833497 ESP Fit Center 7351 is at -3.396902 -4.935381 0.833497 ESP Fit Center 7352 is at -2.972514 -4.874363 0.833497 ESP Fit Center 7353 is at -2.567342 -4.734132 0.833497 ESP Fit Center 7354 is at -2.196031 -4.519756 0.833497 ESP Fit Center 7355 is at -1.872002 -4.238983 0.833497 ESP Fit Center 7356 is at -5.081261 -4.036526 0.454345 ESP Fit Center 7357 is at -4.776450 -4.326270 0.454345 ESP Fit Center 7358 is at -4.419554 -4.548725 0.454345 ESP Fit Center 7359 is at -4.025183 -4.694784 0.454345 ESP Fit Center 7360 is at -3.609484 -4.758467 0.454345 ESP Fit Center 7361 is at -3.189475 -4.737166 0.454345 ESP Fit Center 7362 is at -2.782351 -4.631755 0.454345 ESP Fit Center 7363 is at -4.765872 -4.019955 0.111655 ESP Fit Center 7364 is at -4.423465 -4.274867 0.111655 ESP Fit Center 7365 is at -4.031502 -4.443944 0.111655 ESP Fit Center 7366 is at -3.611112 -4.518070 0.111655 ESP Fit Center 7367 is at 0.662175 2.872895 3.593229 ESP Fit Center 7368 is at 0.247067 2.984123 3.593229 ESP Fit Center 7369 is at -0.168042 2.872895 3.593229 ESP Fit Center 7370 is at -0.471922 2.569015 3.593229 ESP Fit Center 7371 is at 1.190276 2.945353 3.473161 ESP Fit Center 7372 is at 0.862703 3.220220 3.473161 ESP Fit Center 7373 is at 0.460875 3.366473 3.473161 ESP Fit Center 7374 is at 0.033259 3.366473 3.473161 ESP Fit Center 7375 is at -0.368569 3.220220 3.473161 ESP Fit Center 7376 is at -0.696143 2.945353 3.473161 ESP Fit Center 7377 is at -0.909951 2.575026 3.473161 ESP Fit Center 7378 is at -0.984206 2.153906 3.473161 ESP Fit Center 7379 is at 1.646284 2.961745 3.307345 ESP Fit Center 7380 is at 1.389523 3.296362 3.307345 ESP Fit Center 7381 is at 1.054905 3.553124 3.307345 ESP Fit Center 7382 is at 0.665235 3.714530 3.307345 ESP Fit Center 7383 is at 0.247067 3.769583 3.307345 ESP Fit Center 7384 is at -0.171101 3.714530 3.307345 ESP Fit Center 7385 is at -0.560772 3.553124 3.307345 ESP Fit Center 7386 is at -0.895389 3.296362 3.307345 ESP Fit Center 7387 is at -1.152150 2.961745 3.307345 ESP Fit Center 7388 is at -1.313557 2.572074 3.307345 ESP Fit Center 7389 is at -1.368610 2.153906 3.307345 ESP Fit Center 7390 is at 2.054272 2.958526 3.098024 ESP Fit Center 7391 is at 1.847490 3.316682 3.098024 ESP Fit Center 7392 is at 1.570763 3.624019 3.098024 ESP Fit Center 7393 is at 1.236183 3.867106 3.098024 ESP Fit Center 7394 is at -0.742049 3.867106 3.098024 ESP Fit Center 7395 is at -1.076629 3.624019 3.098024 ESP Fit Center 7396 is at -1.353357 3.316682 3.098024 ESP Fit Center 7397 is at -1.560138 2.958526 3.098024 ESP Fit Center 7398 is at -1.687936 2.565204 3.098024 ESP Fit Center 7399 is at -1.731165 2.153906 3.098024 ESP Fit Center 7400 is at -1.687936 1.742609 3.098024 ESP Fit Center 7401 is at 2.523915 2.567093 2.848028 ESP Fit Center 7402 is at 2.413548 2.967000 2.848028 ESP Fit Center 7403 is at 2.233548 3.340773 2.848028 ESP Fit Center 7404 is at 1.989701 3.676400 2.848028 ESP Fit Center 7405 is at -1.352077 3.826479 2.848028 ESP Fit Center 7406 is at -1.625027 3.514062 2.848028 ESP Fit Center 7407 is at -1.837807 3.157929 2.848028 ESP Fit Center 7408 is at -1.983577 2.769525 2.848028 ESP Fit Center 7409 is at -2.057653 2.361335 2.848028 ESP Fit Center 7410 is at -2.057653 1.946478 2.848028 ESP Fit Center 7411 is at 2.833373 2.563537 2.560738 ESP Fit Center 7412 is at 2.737451 2.963081 2.560738 ESP Fit Center 7413 is at 2.580208 3.342701 2.560738 ESP Fit Center 7414 is at 2.365514 3.693048 2.560738 ESP Fit Center 7415 is at 2.098658 4.005497 2.560738 ESP Fit Center 7416 is at -1.604524 4.005497 2.560738 ESP Fit Center 7417 is at -1.871381 3.693048 2.560738 ESP Fit Center 7418 is at -2.086074 3.342701 2.560738 ESP Fit Center 7419 is at -2.243317 2.963081 2.560738 ESP Fit Center 7420 is at -2.339240 2.563537 2.560738 ESP Fit Center 7421 is at -2.371478 2.153906 2.560738 ESP Fit Center 7422 is at 3.105318 2.564861 2.240039 ESP Fit Center 7423 is at 3.017741 2.967449 2.240039 ESP Fit Center 7424 is at 2.873760 3.353477 2.240039 ESP Fit Center 7425 is at 2.676307 3.715084 2.240039 ESP Fit Center 7426 is at 2.429402 4.044911 2.240039 ESP Fit Center 7427 is at -1.935268 4.044911 2.240039 ESP Fit Center 7428 is at -2.182173 3.715084 2.240039 ESP Fit Center 7429 is at -2.379626 3.353477 2.240039 ESP Fit Center 7430 is at -2.523607 2.967449 2.240039 ESP Fit Center 7431 is at -2.611185 2.564861 2.240039 ESP Fit Center 7432 is at 3.336941 2.569454 1.890268 ESP Fit Center 7433 is at 3.253984 2.977586 1.890268 ESP Fit Center 7434 is at 3.117369 3.371020 1.890268 ESP Fit Center 7435 is at 2.929534 3.742734 1.890268 ESP Fit Center 7436 is at 2.693829 4.086095 1.890268 ESP Fit Center 7437 is at -2.065176 4.245206 1.890268 ESP Fit Center 7438 is at -2.323288 3.918355 1.890268 ESP Fit Center 7439 is at -2.535531 3.560017 1.890268 ESP Fit Center 7440 is at -2.698120 3.176587 1.890268 ESP Fit Center 7441 is at 3.448794 2.975970 1.516155 ESP Fit Center 7442 is at 3.320516 3.370771 1.516155 ESP Fit Center 7443 is at 3.143767 3.746381 1.516155 ESP Fit Center 7444 is at 2.921336 4.096876 1.516155 ESP Fit Center 7445 is at -2.427202 4.096876 1.516155 ESP Fit Center 7446 is at -2.649633 3.746381 1.516155 ESP Fit Center 7447 is at 3.595614 2.979249 1.122759 ESP Fit Center 7448 is at 3.471716 3.376854 1.122759 ESP Fit Center 7449 is at 3.300794 3.756626 1.122759 ESP Fit Center 7450 is at 3.085343 4.113026 1.122759 ESP Fit Center 7451 is at 2.828503 4.440859 1.122759 ESP Fit Center 7452 is at -2.334369 4.440859 1.122759 ESP Fit Center 7453 is at -2.591209 4.113026 1.122759 ESP Fit Center 7454 is at 3.696811 2.971511 0.715401 ESP Fit Center 7455 is at 3.578567 3.366473 0.715401 ESP Fit Center 7456 is at 3.415270 3.745038 0.715401 ESP Fit Center 7457 is at 3.209128 4.102085 0.715401 ESP Fit Center 7458 is at 2.962930 4.432786 0.715401 ESP Fit Center 7459 is at -2.468797 4.432786 0.715401 ESP Fit Center 7460 is at -2.714995 4.102085 0.715401 ESP Fit Center 7461 is at 3.744102 2.982719 0.299589 ESP Fit Center 7462 is at 3.624237 3.383096 0.299589 ESP Fit Center 7463 is at 3.458702 3.766850 0.299589 ESP Fit Center 7464 is at 3.249734 4.128792 0.299589 ESP Fit Center 7465 is at 3.000161 4.464027 0.299589 ESP Fit Center 7466 is at 2.713357 4.768021 0.299589 ESP Fit Center 7467 is at -2.219223 4.768021 0.299589 ESP Fit Center 7468 is at -2.506027 4.464027 0.299589 ESP Fit Center 7469 is at 3.624237 3.383096 -0.119054 ESP Fit Center 7470 is at 3.458702 3.766850 -0.119054 ESP Fit Center 7471 is at 3.249734 4.128792 -0.119054 ESP Fit Center 7472 is at 3.000161 4.464027 -0.119054 ESP Fit Center 7473 is at 2.713357 4.768021 -0.119054 ESP Fit Center 7474 is at -2.219223 4.768021 -0.119054 ESP Fit Center 7475 is at -2.506027 4.464027 -0.119054 ESP Fit Center 7476 is at 3.209128 4.102085 -0.534866 ESP Fit Center 7477 is at 2.962930 4.432786 -0.534866 ESP Fit Center 7478 is at 2.680005 4.732670 -0.534866 ESP Fit Center 7479 is at 2.364178 4.997680 -0.534866 ESP Fit Center 7480 is at -1.870044 4.997680 -0.534866 ESP Fit Center 7481 is at -2.185871 4.732670 -0.534866 ESP Fit Center 7482 is at -2.468797 4.432786 -0.534866 ESP Fit Center 7483 is at 2.828503 4.440859 -0.942224 ESP Fit Center 7484 is at 2.534019 4.735342 -0.942224 ESP Fit Center 7485 is at 2.206187 4.992182 -0.942224 ESP Fit Center 7486 is at -1.712053 4.992182 -0.942224 ESP Fit Center 7487 is at -2.039885 4.735342 -0.942224 ESP Fit Center 7488 is at -2.334369 4.440859 -0.942224 ESP Fit Center 7489 is at 2.354122 4.700898 -1.335619 ESP Fit Center 7490 is at 2.018284 4.944898 -1.335619 ESP Fit Center 7491 is at 1.654514 5.144883 -1.335619 ESP Fit Center 7492 is at 1.268547 5.297698 -1.335619 ESP Fit Center 7493 is at -0.774413 5.297698 -1.335619 ESP Fit Center 7494 is at -1.160380 5.144883 -1.335619 ESP Fit Center 7495 is at -1.524150 4.944898 -1.335619 ESP Fit Center 7496 is at -1.859988 4.700898 -1.335619 ESP Fit Center 7497 is at -2.162596 4.416730 -1.335619 ESP Fit Center 7498 is at 1.745373 4.887966 -1.709732 ESP Fit Center 7499 is at 1.367589 5.063275 -1.709732 ESP Fit Center 7500 is at 0.969811 5.186668 -1.709732 ESP Fit Center 7501 is at 0.559134 5.255940 -1.709732 ESP Fit Center 7502 is at 0.142889 5.269857 -1.709732 ESP Fit Center 7503 is at -0.271497 5.228169 -1.709732 ESP Fit Center 7504 is at -0.676629 5.131621 -1.709732 ESP Fit Center 7505 is at -1.065278 4.981936 -1.709732 ESP Fit Center 7506 is at -1.430508 4.781784 -1.709732 ESP Fit Center 7507 is at -1.765802 4.534738 -1.709732 ESP Fit Center 7508 is at -2.065176 4.245206 -1.709732 ESP Fit Center 7509 is at 1.446637 4.780599 -2.059503 ESP Fit Center 7510 is at 1.060610 4.924580 -2.059503 ESP Fit Center 7511 is at 0.658021 5.012158 -2.059503 ESP Fit Center 7512 is at 0.247067 5.041550 -2.059503 ESP Fit Center 7513 is at -0.163888 5.012158 -2.059503 ESP Fit Center 7514 is at -0.566476 4.924580 -2.059503 ESP Fit Center 7515 is at -0.952504 4.780599 -2.059503 ESP Fit Center 7516 is at -1.314111 4.583147 -2.059503 ESP Fit Center 7517 is at -1.643937 4.336242 -2.059503 ESP Fit Center 7518 is at -1.935268 4.044911 -2.059503 ESP Fit Center 7519 is at 1.056242 4.644291 -2.380202 ESP Fit Center 7520 is at 0.656698 4.740213 -2.380202 ESP Fit Center 7521 is at 0.247067 4.772451 -2.380202 ESP Fit Center 7522 is at -0.162564 4.740213 -2.380202 ESP Fit Center 7523 is at -0.562108 4.644291 -2.380202 ESP Fit Center 7524 is at -0.941728 4.487047 -2.380202 ESP Fit Center 7525 is at -1.292075 4.272354 -2.380202 ESP Fit Center 7526 is at -1.604524 4.005497 -2.380202 ESP Fit Center 7527 is at -1.871381 3.693048 -2.380202 ESP Fit Center 7528 is at 0.557687 4.446999 -2.667492 ESP Fit Center 7529 is at 0.143248 4.465612 -2.667492 ESP Fit Center 7530 is at -0.267854 4.409924 -2.667492 ESP Fit Center 7531 is at -0.662407 4.281726 -2.667492 ESP Fit Center 7532 is at -1.027728 4.085138 -2.667492 ESP Fit Center 7533 is at -1.352077 3.826479 -2.667492 ESP Fit Center 7534 is at -1.625027 3.514062 -2.667492 ESP Fit Center 7535 is at 0.453848 4.121302 -2.917488 ESP Fit Center 7536 is at 0.040285 4.121302 -2.917488 ESP Fit Center 7537 is at -0.364241 4.035317 -2.917488 ESP Fit Center 7538 is at -0.742049 3.867106 -2.917488 ESP Fit Center 7539 is at -1.076629 3.624019 -2.917488 ESP Fit Center 7540 is at -1.353357 3.316682 -2.917488 ESP Fit Center 7541 is at -1.560138 2.958526 -2.917488 ESP Fit Center 7542 is at 0.247067 3.769583 -3.126810 ESP Fit Center 7543 is at -0.171101 3.714530 -3.126810 ESP Fit Center 7544 is at -0.560772 3.553124 -3.126810 ESP Fit Center 7545 is at -0.895389 3.296362 -3.126810 ESP Fit Center 7546 is at -1.152150 2.961745 -3.126810 ESP Fit Center 7547 is at -1.313557 2.572074 -3.126810 ESP Fit Center 7548 is at -1.368610 2.153906 -3.126810 ESP Fit Center 7549 is at 0.033259 3.366473 -3.292626 ESP Fit Center 7550 is at -0.368569 3.220220 -3.292626 ESP Fit Center 7551 is at -0.696143 2.945353 -3.292626 ESP Fit Center 7552 is at -0.909951 2.575026 -3.292626 ESP Fit Center 7553 is at -0.984206 2.153906 -3.292626 ESP Fit Center 7554 is at -0.909951 1.732786 -3.292626 ESP Fit Center 7555 is at -0.168042 2.872895 -3.412694 ESP Fit Center 7556 is at -0.471922 2.569015 -3.412694 ESP Fit Center 7557 is at -0.583150 2.153906 -3.412694 ESP Fit Center 7558 is at -0.471922 1.738798 -3.412694 ESP Fit Center 7559 is at -0.168042 1.434917 -3.412694 ESP Fit Center 7560 is at 0.957513 3.860271 3.183810 ESP Fit Center 7561 is at 0.655427 4.162357 3.183810 ESP Fit Center 7562 is at 0.242770 4.272928 3.183810 ESP Fit Center 7563 is at -0.169887 4.162357 3.183810 ESP Fit Center 7564 is at -0.471973 3.860271 3.183810 ESP Fit Center 7565 is at 1.173418 4.228520 3.030919 ESP Fit Center 7566 is at 0.850207 4.499726 3.030919 ESP Fit Center 7567 is at 0.453731 4.644032 3.030919 ESP Fit Center 7568 is at 0.031809 4.644032 3.030919 ESP Fit Center 7569 is at -0.364667 4.499726 3.030919 ESP Fit Center 7570 is at -0.687878 4.228520 3.030919 ESP Fit Center 7571 is at 1.608749 4.236262 2.821675 ESP Fit Center 7572 is at 1.358087 4.562931 2.821675 ESP Fit Center 7573 is at 1.031418 4.813593 2.821675 ESP Fit Center 7574 is at 0.651004 4.971165 2.821675 ESP Fit Center 7575 is at 0.242770 5.024910 2.821675 ESP Fit Center 7576 is at -0.165464 4.971165 2.821675 ESP Fit Center 7577 is at -0.545878 4.813593 2.821675 ESP Fit Center 7578 is at -0.872547 4.562931 2.821675 ESP Fit Center 7579 is at -1.123208 4.236262 2.821675 ESP Fit Center 7580 is at 1.971233 4.247286 2.560752 ESP Fit Center 7581 is at 1.758916 4.600158 2.560752 ESP Fit Center 7582 is at 1.475707 4.899139 2.560752 ESP Fit Center 7583 is at 1.134846 5.130248 2.560752 ESP Fit Center 7584 is at 0.752273 5.282679 2.560752 ESP Fit Center 7585 is at 0.345877 5.349305 2.560752 ESP Fit Center 7586 is at -0.065341 5.327009 2.560752 ESP Fit Center 7587 is at -0.462152 5.216835 2.560752 ESP Fit Center 7588 is at -0.826001 5.023934 2.560752 ESP Fit Center 7589 is at -1.139876 4.757326 2.560752 ESP Fit Center 7590 is at -1.389100 4.429478 2.560752 ESP Fit Center 7591 is at -1.562020 4.055719 2.560752 ESP Fit Center 7592 is at 2.275087 4.261231 2.253978 ESP Fit Center 7593 is at 2.084382 4.631146 2.253978 ESP Fit Center 7594 is at 1.827117 4.958285 2.253978 ESP Fit Center 7595 is at 1.512589 5.230825 2.253978 ESP Fit Center 7596 is at 1.152167 5.438915 2.253978 ESP Fit Center 7597 is at 0.758877 5.575034 2.253978 ESP Fit Center 7598 is at 0.346933 5.634263 2.253978 ESP Fit Center 7599 is at -0.068775 5.614460 2.253978 ESP Fit Center 7600 is at -0.473224 5.516342 2.253978 ESP Fit Center 7601 is at -0.851794 5.343455 2.253978 ESP Fit Center 7602 is at -1.190804 5.102047 2.253978 ESP Fit Center 7603 is at -1.478001 4.800843 2.253978 ESP Fit Center 7604 is at -1.703005 4.450731 2.253978 ESP Fit Center 7605 is at 2.359717 4.630211 1.908206 ESP Fit Center 7606 is at 2.129407 4.970967 1.908206 ESP Fit Center 7607 is at 1.844821 5.267898 1.908206 ESP Fit Center 7608 is at 1.514148 5.512462 1.908206 ESP Fit Center 7609 is at 1.146899 5.697625 1.908206 ESP Fit Center 7610 is at 0.753640 5.818059 1.908206 ESP Fit Center 7611 is at 0.345685 5.870300 1.908206 ESP Fit Center 7612 is at -0.065232 5.852845 1.908206 ESP Fit Center 7613 is at -0.467287 5.766195 1.908206 ESP Fit Center 7614 is at -0.848916 5.612844 1.908206 ESP Fit Center 7615 is at -1.199139 5.397203 1.908206 ESP Fit Center 7616 is at -1.507880 5.125477 1.908206 ESP Fit Center 7617 is at -1.766259 4.805481 1.908206 ESP Fit Center 7618 is at -1.966842 4.446421 1.908206 ESP Fit Center 7619 is at 2.565131 4.630916 1.531161 ESP Fit Center 7620 is at 2.351430 4.979645 1.531161 ESP Fit Center 7621 is at 2.085806 5.290650 1.531161 ESP Fit Center 7622 is at 1.774801 5.556274 1.531161 ESP Fit Center 7623 is at 1.426072 5.769975 1.531161 ESP Fit Center 7624 is at 1.048206 5.926492 1.531161 ESP Fit Center 7625 is at 0.650508 6.021971 1.531161 ESP Fit Center 7626 is at 0.242770 6.054061 1.531161 ESP Fit Center 7627 is at -0.164968 6.021971 1.531161 ESP Fit Center 7628 is at -0.562666 5.926492 1.531161 ESP Fit Center 7629 is at -0.940532 5.769975 1.531161 ESP Fit Center 7630 is at -1.289261 5.556274 1.531161 ESP Fit Center 7631 is at -1.600266 5.290650 1.531161 ESP Fit Center 7632 is at -1.865889 4.979645 1.531161 ESP Fit Center 7633 is at -2.079591 4.630916 1.531161 ESP Fit Center 7634 is at 2.689121 4.658880 1.131265 ESP Fit Center 7635 is at 2.475552 5.018118 1.131265 ESP Fit Center 7636 is at 2.209649 5.340545 1.131265 ESP Fit Center 7637 is at 1.897643 5.618603 1.131265 ESP Fit Center 7638 is at 1.546849 5.845775 1.131265 ESP Fit Center 7639 is at 1.165488 6.016736 1.131265 ESP Fit Center 7640 is at 0.762499 6.127480 1.131265 ESP Fit Center 7641 is at 0.347329 6.175409 1.131265 ESP Fit Center 7642 is at -0.070292 6.159401 1.131265 ESP Fit Center 7643 is at -0.480576 6.079831 1.131265 ESP Fit Center 7644 is at -0.873905 5.938565 1.131265 ESP Fit Center 7645 is at -1.241060 5.738912 1.131265 ESP Fit Center 7646 is at -1.573435 5.485554 1.131265 ESP Fit Center 7647 is at -1.863240 5.184427 1.131265 ESP Fit Center 7648 is at -2.103681 4.842592 1.131265 ESP Fit Center 7649 is at 2.758429 4.659091 0.717451 ESP Fit Center 7650 is at 2.549770 5.020500 0.717451 ESP Fit Center 7651 is at 2.289576 5.346772 0.717451 ESP Fit Center 7652 is at 1.983660 5.630621 0.717451 ESP Fit Center 7653 is at 1.638855 5.865705 0.717451 ESP Fit Center 7654 is at 1.262865 6.046772 0.717451 ESP Fit Center 7655 is at 0.864087 6.169779 0.717451 ESP Fit Center 7656 is at 0.451429 6.231977 0.717451 ESP Fit Center 7657 is at 0.034111 6.231977 0.717451 ESP Fit Center 7658 is at -0.378546 6.169779 0.717451 ESP Fit Center 7659 is at -0.777324 6.046772 0.717451 ESP Fit Center 7660 is at -1.153315 5.865705 0.717451 ESP Fit Center 7661 is at -1.498120 5.630621 0.717451 ESP Fit Center 7662 is at -1.804036 5.346772 0.717451 ESP Fit Center 7663 is at -2.064229 5.020500 0.717451 ESP Fit Center 7664 is at -2.272889 4.659091 0.717451 ESP Fit Center 7665 is at 2.549770 5.020500 0.298962 ESP Fit Center 7666 is at 2.289576 5.346772 0.298962 ESP Fit Center 7667 is at 1.983660 5.630621 0.298962 ESP Fit Center 7668 is at 1.638855 5.865705 0.298962 ESP Fit Center 7669 is at 1.262865 6.046772 0.298962 ESP Fit Center 7670 is at 0.864087 6.169779 0.298962 ESP Fit Center 7671 is at 0.451429 6.231977 0.298962 ESP Fit Center 7672 is at 0.034111 6.231977 0.298962 ESP Fit Center 7673 is at -0.378546 6.169779 0.298962 ESP Fit Center 7674 is at -0.777324 6.046772 0.298962 ESP Fit Center 7675 is at -1.153315 5.865705 0.298962 ESP Fit Center 7676 is at -1.498120 5.630621 0.298962 ESP Fit Center 7677 is at -1.804036 5.346772 0.298962 ESP Fit Center 7678 is at -2.064229 5.020500 0.298962 ESP Fit Center 7679 is at 2.475552 5.018118 -0.114852 ESP Fit Center 7680 is at 2.209649 5.340545 -0.114852 ESP Fit Center 7681 is at 1.897643 5.618603 -0.114852 ESP Fit Center 7682 is at 1.546849 5.845775 -0.114852 ESP Fit Center 7683 is at 1.165488 6.016736 -0.114852 ESP Fit Center 7684 is at 0.762499 6.127480 -0.114852 ESP Fit Center 7685 is at 0.347329 6.175409 -0.114852 ESP Fit Center 7686 is at -0.070292 6.159401 -0.114852 ESP Fit Center 7687 is at -0.480576 6.079831 -0.114852 ESP Fit Center 7688 is at -0.873905 5.938565 -0.114852 ESP Fit Center 7689 is at -1.241060 5.738912 -0.114852 ESP Fit Center 7690 is at -1.573435 5.485554 -0.114852 ESP Fit Center 7691 is at -1.863240 5.184427 -0.114852 ESP Fit Center 7692 is at 2.085806 5.290650 -0.514748 ESP Fit Center 7693 is at 1.774801 5.556274 -0.514748 ESP Fit Center 7694 is at 1.426072 5.769975 -0.514748 ESP Fit Center 7695 is at 1.048206 5.926492 -0.514748 ESP Fit Center 7696 is at 0.650508 6.021971 -0.514748 ESP Fit Center 7697 is at 0.242770 6.054061 -0.514748 ESP Fit Center 7698 is at -0.164968 6.021971 -0.514748 ESP Fit Center 7699 is at -0.562666 5.926492 -0.514748 ESP Fit Center 7700 is at -0.940532 5.769975 -0.514748 ESP Fit Center 7701 is at -1.289261 5.556274 -0.514748 ESP Fit Center 7702 is at -1.600266 5.290650 -0.514748 ESP Fit Center 7703 is at 1.844821 5.267898 -0.891794 ESP Fit Center 7704 is at 1.514148 5.512462 -0.891794 ESP Fit Center 7705 is at 1.146899 5.697625 -0.891794 ESP Fit Center 7706 is at 0.753640 5.818059 -0.891794 ESP Fit Center 7707 is at 0.345685 5.870300 -0.891794 ESP Fit Center 7708 is at -0.065232 5.852845 -0.891794 ESP Fit Center 7709 is at -0.467287 5.766195 -0.891794 ESP Fit Center 7710 is at -0.848916 5.612844 -0.891794 ESP Fit Center 7711 is at -1.199139 5.397203 -0.891794 ESP Fit Center 7712 is at 1.152167 5.438915 -1.237565 ESP Fit Center 7713 is at 0.758877 5.575034 -1.237565 ESP Fit Center 7714 is at 0.346933 5.634263 -1.237565 ESP Fit Center 7715 is at -0.068775 5.614460 -1.237565 ESP Fit Center 7716 is at -0.473224 5.516342 -1.237565 ESP Fit Center 7717 is at -0.851794 5.343455 -1.237565 ESP Fit Center 7718 is at 3.884172 2.926863 -0.477886 ESP Fit Center 7719 is at 3.727943 3.314492 -0.477886 ESP Fit Center 7720 is at 3.514374 3.673730 -0.477886 ESP Fit Center 7721 is at 3.949714 2.926233 -0.891700 ESP Fit Center 7722 is at 3.797251 3.314704 -0.891700 ESP Fit Center 7723 is at 3.588592 3.676112 -0.891700 ESP Fit Center 7724 is at 3.328398 4.002385 -0.891700 ESP Fit Center 7725 is at 3.022482 4.286233 -0.891700 ESP Fit Center 7726 is at 4.042576 2.519378 -1.310189 ESP Fit Center 7727 is at 3.949714 2.926233 -1.310189 ESP Fit Center 7728 is at 3.797251 3.314704 -1.310189 ESP Fit Center 7729 is at 3.588592 3.676112 -1.310189 ESP Fit Center 7730 is at 3.328398 4.002385 -1.310189 ESP Fit Center 7731 is at 3.022482 4.286233 -1.310189 ESP Fit Center 7732 is at 2.677677 4.521317 -1.310189 ESP Fit Center 7733 is at 4.011390 2.103226 -1.724003 ESP Fit Center 7734 is at 3.979398 2.519928 -1.724003 ESP Fit Center 7735 is at 3.884172 2.926863 -1.724003 ESP Fit Center 7736 is at 3.727943 3.314492 -1.724003 ESP Fit Center 7737 is at 3.514374 3.673730 -1.724003 ESP Fit Center 7738 is at 3.248471 3.996157 -1.724003 ESP Fit Center 7739 is at 2.936465 4.274215 -1.724003 ESP Fit Center 7740 is at 2.585671 4.501387 -1.724003 ESP Fit Center 7741 is at 2.204310 4.672349 -1.724003 ESP Fit Center 7742 is at 3.888039 2.103226 -2.123900 ESP Fit Center 7743 is at 3.855949 2.510964 -2.123900 ESP Fit Center 7744 is at 3.760470 2.908663 -2.123900 ESP Fit Center 7745 is at 3.603953 3.286528 -2.123900 ESP Fit Center 7746 is at 3.390252 3.635257 -2.123900 ESP Fit Center 7747 is at 3.124628 3.946262 -2.123900 ESP Fit Center 7748 is at 2.813623 4.211886 -2.123900 ESP Fit Center 7749 is at 2.464894 4.425587 -2.123900 ESP Fit Center 7750 is at 2.087028 4.582104 -2.123900 ESP Fit Center 7751 is at 1.689330 4.677583 -2.123900 ESP Fit Center 7752 is at 3.855949 1.695488 -2.123900 ESP Fit Center 7753 is at 3.706463 2.103226 -2.500945 ESP Fit Center 7754 is at 3.671584 2.513031 -2.500945 ESP Fit Center 7755 is at 3.567948 2.911047 -2.500945 ESP Fit Center 7756 is at 3.398539 3.285824 -2.500945 ESP Fit Center 7757 is at 3.168229 3.626579 -2.500945 ESP Fit Center 7758 is at 2.883643 3.923510 -2.500945 ESP Fit Center 7759 is at 2.552970 4.168075 -2.500945 ESP Fit Center 7760 is at 2.185721 4.353238 -2.500945 ESP Fit Center 7761 is at 1.792462 4.473672 -2.500945 ESP Fit Center 7762 is at 1.384507 4.525912 -2.500945 ESP Fit Center 7763 is at 3.671584 1.693421 -2.500945 ESP Fit Center 7764 is at 3.470720 2.103226 -2.846716 ESP Fit Center 7765 is at 3.431160 2.517521 -2.846716 ESP Fit Center 7766 is at 3.313908 2.916843 -2.846716 ESP Fit Center 7767 is at 3.123204 3.286758 -2.846716 ESP Fit Center 7768 is at 2.865939 3.613898 -2.846716 ESP Fit Center 7769 is at 2.551411 3.886437 -2.846716 ESP Fit Center 7770 is at 2.190989 4.094527 -2.846716 ESP Fit Center 7771 is at 1.797699 4.230646 -2.846716 ESP Fit Center 7772 is at 1.385755 4.289875 -2.846716 ESP Fit Center 7773 is at 0.970047 4.270072 -2.846716 ESP Fit Center 7774 is at 3.431160 1.688931 -2.846716 ESP Fit Center 7775 is at 3.186076 2.103226 -3.153490 ESP Fit Center 7776 is at 3.141550 2.512634 -3.153490 ESP Fit Center 7777 is at 3.010055 2.902898 -3.153490 ESP Fit Center 7778 is at 2.797738 3.255771 -3.153490 ESP Fit Center 7779 is at 2.514529 3.554751 -3.153490 ESP Fit Center 7780 is at 2.173668 3.785861 -3.153490 ESP Fit Center 7781 is at 1.791095 3.938291 -3.153490 ESP Fit Center 7782 is at 1.384699 4.004917 -3.153490 ESP Fit Center 7783 is at 0.973481 3.982621 -3.153490 ESP Fit Center 7784 is at 0.576670 3.872447 -3.153490 ESP Fit Center 7785 is at 3.141550 1.693819 -3.153490 ESP Fit Center 7786 is at 2.858888 2.103226 -3.414413 ESP Fit Center 7787 is at 2.805143 2.511461 -3.414413 ESP Fit Center 7788 is at 2.647571 2.891874 -3.414413 ESP Fit Center 7789 is at 2.396909 3.218543 -3.414413 ESP Fit Center 7790 is at 2.070240 3.469205 -3.414413 ESP Fit Center 7791 is at 1.689826 3.626777 -3.414413 ESP Fit Center 7792 is at 1.281592 3.680522 -3.414413 ESP Fit Center 7793 is at 0.873358 3.626777 -3.414413 ESP Fit Center 7794 is at 0.492944 3.469205 -3.414413 ESP Fit Center 7795 is at 0.166275 3.218543 -3.414413 ESP Fit Center 7796 is at -0.084386 1.314578 -3.414413 ESP Fit Center 7797 is at 2.647571 1.314578 -3.414413 ESP Fit Center 7798 is at 2.805143 1.694992 -3.414413 ESP Fit Center 7799 is at 2.496467 2.103226 -3.623658 ESP Fit Center 7800 is at 2.423201 2.518738 -3.623658 ESP Fit Center 7801 is at 2.212240 2.884133 -3.623658 ESP Fit Center 7802 is at 1.889029 3.155338 -3.623658 ESP Fit Center 7803 is at 1.492553 3.299644 -3.623658 ESP Fit Center 7804 is at 1.070631 3.299644 -3.623658 ESP Fit Center 7805 is at 0.674155 3.155338 -3.623658 ESP Fit Center 7806 is at 0.350944 2.884133 -3.623658 ESP Fit Center 7807 is at 0.139984 2.518738 -3.623658 ESP Fit Center 7808 is at 0.066718 2.103226 -3.623658 ESP Fit Center 7809 is at 0.139984 1.687715 -3.623658 ESP Fit Center 7810 is at 0.350944 1.322320 -3.623658 ESP Fit Center 7811 is at 0.674155 1.051114 -3.623658 ESP Fit Center 7812 is at 1.070631 0.906808 -3.623658 ESP Fit Center 7813 is at 1.492553 0.906808 -3.623658 ESP Fit Center 7814 is at 1.889029 1.051114 -3.623658 ESP Fit Center 7815 is at 2.212240 1.322320 -3.623658 ESP Fit Center 7816 is at 2.423201 1.687715 -3.623658 ESP Fit Center 7817 is at 2.106907 2.103226 -3.776549 ESP Fit Center 7818 is at 1.996335 2.515883 -3.776549 ESP Fit Center 7819 is at 1.694249 2.817970 -3.776549 ESP Fit Center 7820 is at 1.281592 2.928541 -3.776549 ESP Fit Center 7821 is at 0.868935 2.817970 -3.776549 ESP Fit Center 7822 is at 0.566849 2.515883 -3.776549 ESP Fit Center 7823 is at 0.456278 2.103226 -3.776549 ESP Fit Center 7824 is at 0.566849 1.690569 -3.776549 ESP Fit Center 7825 is at 0.868935 1.388483 -3.776549 ESP Fit Center 7826 is at 1.281592 1.277912 -3.776549 ESP Fit Center 7827 is at 1.694249 1.388483 -3.776549 ESP Fit Center 7828 is at 1.996335 1.690569 -3.776549 ESP Fit Center 7829 is at 1.698910 2.103226 -3.869671 ESP Fit Center 7830 is at 1.490251 2.464635 -3.869671 ESP Fit Center 7831 is at 1.072933 2.464635 -3.869671 ESP Fit Center 7832 is at 0.864274 2.103226 -3.869671 ESP Fit Center 7833 is at 1.072933 1.741818 -3.869671 ESP Fit Center 7834 is at 1.490251 1.741818 -3.869671 ESP Fit Center 7835 is at 1.281592 2.103226 -3.900945 ESP Fit Center 7836 is at 0.567288 1.259244 4.102545 ESP Fit Center 7837 is at 0.984606 1.259244 4.071272 ESP Fit Center 7838 is at 0.775947 1.620652 4.071272 ESP Fit Center 7839 is at 0.358629 1.620652 4.071272 ESP Fit Center 7840 is at 0.149970 1.259244 4.071272 ESP Fit Center 7841 is at 0.358629 0.897835 4.071272 ESP Fit Center 7842 is at 0.775947 0.897835 4.071272 ESP Fit Center 7843 is at 1.392603 1.259244 3.978149 ESP Fit Center 7844 is at 1.282031 1.671901 3.978149 ESP Fit Center 7845 is at 0.979945 1.973987 3.978149 ESP Fit Center 7846 is at 0.567288 2.084558 3.978149 ESP Fit Center 7847 is at 0.154631 1.973987 3.978149 ESP Fit Center 7848 is at -0.147455 1.671901 3.978149 ESP Fit Center 7849 is at -0.258026 1.259244 3.978149 ESP Fit Center 7850 is at -0.147455 0.846586 3.978149 ESP Fit Center 7851 is at 0.154631 0.544500 3.978149 ESP Fit Center 7852 is at 0.567288 0.433929 3.978149 ESP Fit Center 7853 is at 0.979945 0.544500 3.978149 ESP Fit Center 7854 is at 1.282031 0.846586 3.978149 ESP Fit Center 7855 is at 1.782163 1.259244 3.825258 ESP Fit Center 7856 is at 1.708897 1.674755 3.825258 ESP Fit Center 7857 is at 1.497936 2.040150 3.825258 ESP Fit Center 7858 is at 1.174725 2.311356 3.825258 ESP Fit Center 7859 is at 0.778249 2.455661 3.825258 ESP Fit Center 7860 is at 0.356327 2.455661 3.825258 ESP Fit Center 7861 is at -0.040149 2.311356 3.825258 ESP Fit Center 7862 is at -0.363360 2.040150 3.825258 ESP Fit Center 7863 is at -0.574321 1.674755 3.825258 ESP Fit Center 7864 is at -0.647586 1.259244 3.825258 ESP Fit Center 7865 is at -0.574321 0.843732 3.825258 ESP Fit Center 7866 is at -0.363360 0.478337 3.825258 ESP Fit Center 7867 is at -0.040149 0.207132 3.825258 ESP Fit Center 7868 is at 0.356327 0.062826 3.825258 ESP Fit Center 7869 is at 0.778249 0.062826 3.825258 ESP Fit Center 7870 is at 1.174725 0.207132 3.825258 ESP Fit Center 7871 is at 1.497936 0.478337 3.825258 ESP Fit Center 7872 is at 1.708897 0.843732 3.825258 ESP Fit Center 7873 is at 2.144584 1.259244 3.616014 ESP Fit Center 7874 is at 2.090839 1.667478 3.616014 ESP Fit Center 7875 is at 1.933267 2.047892 3.616014 ESP Fit Center 7876 is at 1.682605 2.374561 3.616014 ESP Fit Center 7877 is at 1.355936 2.625222 3.616014 ESP Fit Center 7878 is at 0.975522 2.782795 3.616014 ESP Fit Center 7879 is at 0.567288 2.836540 3.616014 ESP Fit Center 7880 is at -0.548029 2.374561 3.616014 ESP Fit Center 7881 is at -0.798690 2.047892 3.616014 ESP Fit Center 7882 is at -0.956263 1.667478 3.616014 ESP Fit Center 7883 is at -1.010008 1.259244 3.616014 ESP Fit Center 7884 is at -0.956263 0.851009 3.616014 ESP Fit Center 7885 is at -0.798690 0.470596 3.616014 ESP Fit Center 7886 is at -0.548029 0.143927 3.616014 ESP Fit Center 7887 is at -0.221360 -0.106735 3.616014 ESP Fit Center 7888 is at 0.159054 -0.264307 3.616014 ESP Fit Center 7889 is at 0.567288 -0.318052 3.616014 ESP Fit Center 7890 is at 0.975522 -0.264307 3.616014 ESP Fit Center 7891 is at 1.355936 -0.106735 3.616014 ESP Fit Center 7892 is at 1.682605 0.143927 3.616014 ESP Fit Center 7893 is at 1.933267 0.470596 3.616014 ESP Fit Center 7894 is at 2.090839 0.851009 3.616014 ESP Fit Center 7895 is at 2.471772 1.259244 3.355091 ESP Fit Center 7896 is at 2.427246 1.668651 3.355091 ESP Fit Center 7897 is at 2.295751 2.058916 3.355091 ESP Fit Center 7898 is at 2.083434 2.411788 3.355091 ESP Fit Center 7899 is at 1.800225 2.710769 3.355091 ESP Fit Center 7900 is at -1.326031 1.465155 3.355091 ESP Fit Center 7901 is at -1.326031 1.053333 3.355091 ESP Fit Center 7902 is at -1.237502 0.651139 3.355091 ESP Fit Center 7903 is at -1.064582 0.277380 3.355091 ESP Fit Center 7904 is at -0.815358 -0.050469 3.355091 ESP Fit Center 7905 is at -0.501484 -0.317076 3.355091 ESP Fit Center 7906 is at -0.137634 -0.509977 3.355091 ESP Fit Center 7907 is at 0.259177 -0.620151 3.355091 ESP Fit Center 7908 is at 2.427246 0.849836 3.355091 ESP Fit Center 7909 is at 2.756416 1.259244 3.048317 ESP Fit Center 7910 is at 2.716856 1.673539 3.048317 ESP Fit Center 7911 is at 2.599604 2.072860 3.048317 ESP Fit Center 7912 is at 2.408900 2.442776 3.048317 ESP Fit Center 7913 is at -0.148706 -0.809484 3.048317 ESP Fit Center 7914 is at 2.957280 1.669049 2.702545 ESP Fit Center 7915 is at 2.853644 2.067065 2.702545 ESP Fit Center 7916 is at 3.684567 1.166674 -2.422109 ESP Fit Center 7917 is at 3.444613 1.166674 -2.764799 ESP Fit Center 7918 is at 3.395056 0.742685 -2.764799 ESP Fit Center 7919 is at 3.148796 1.166674 -3.060616 ESP Fit Center 7920 is at 2.924211 0.365117 -3.060616 ESP Fit Center 7921 is at 3.091589 0.750461 -3.060616 ESP Fit Center 7922 is at 2.806106 1.166674 -3.300570 ESP Fit Center 7923 is at 2.206106 0.127443 -3.300570 ESP Fit Center 7924 is at 2.525360 0.395329 -3.300570 ESP Fit Center 7925 is at 2.733737 0.756249 -3.300570 ESP Fit Center 7926 is at 2.016530 0.455798 -3.477371 ESP Fit Center 7927 is at 2.316982 0.756249 -3.477371 ESP Fit Center 7928 is at 1.397728 0.805753 -3.585648 ESP Fit Center 7929 is at 1.814484 0.805753 -3.585648 Entering OneElI... OneElI was handed 3221061618 working-precision words. Calculate electrostatic properties NBasis = 287 MinDer = 0 MaxDer = 0 NGrid = 7929 NMatD = 1 Requested accuracy = 0.1000D-05 ShPair: Thresh= 1.00D-06 NBox= 0 BxSize= 0.00D+00 RnKept= 1.28D+01 NSMCal= 4465 NSMKep= 2312 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 18331848 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 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs PRISM was handed 268226548 working-precision words and 2312 shell-pairs IPart= 7 NShTot= 1490652 NBatch= 1544 AvBLen= 965.4 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 1522368 NBatch= 1574 AvBLen= 967.2 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1554084 NBatch= 1602 AvBLen= 970.1 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1696806 NBatch= 1919 AvBLen= 884.2 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 1355859 NBatch= 1375 AvBLen= 986.1 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 10 NShTot= 1379646 NBatch= 1404 AvBLen= 982.7 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 1427220 NBatch= 1472 AvBLen= 969.6 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 8 NShTot= 1482723 NBatch= 1537 AvBLen= 964.7 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1569942 NBatch= 1640 AvBLen= 957.3 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1585800 NBatch= 1666 AvBLen= 951.9 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 1617516 NBatch= 1706 AvBLen= 948.1 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1649232 NBatch= 1838 AvBLen= 897.3 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 7900 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00188 RRMS= 0.00850: ESP charges: 1 1 P 1.341361 2 O -0.845095 3 O -0.763486 4 O -0.547734 5 O -0.705444 6 C 0.576566 7 C -0.594718 8 C 0.706257 9 C 0.132494 10 C 0.297184 11 O -0.616256 12 C -0.436754 13 H -0.053310 14 H 0.119434 15 H 0.125866 16 H -0.050030 17 H 0.004313 18 H -0.004459 19 H -0.092068 20 O -0.761026 21 H 0.418605 22 H 0.055427 23 H 0.163687 24 H 0.085762 25 P 1.407089 26 O -0.866533 27 O -0.704217 28 O -0.811712 29 H 0.418791 Sum of ESP charges = -2.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 P 1.341361 2 O -0.845095 3 O -0.763486 4 O -0.547734 5 O -0.705444 6 C 0.523256 7 C -0.349418 8 C 0.656227 9 C 0.136808 10 C 0.200658 11 O -0.616256 12 C -0.131877 20 O -0.342420 25 P 1.407089 26 O -0.866533 27 O -0.285425 28 O -0.811712 Charge= -2.00000 Dipole= -12.2564 -9.7801 -7.6409 Tot= 17.4429 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -54.313439 2 Atom -22.695926 3 Atom -22.718840 4 Atom -22.550009 5 Atom -22.561311 6 Atom -14.849400 7 Atom -14.923897 8 Atom -14.882876 9 Atom -14.848901 10 Atom -14.872373 11 Atom -22.508453 12 Atom -14.918259 13 Atom -1.301607 14 Atom -1.314022 15 Atom -1.315852 16 Atom -1.347739 17 Atom -1.310315 18 Atom -1.328402 19 Atom -1.318578 20 Atom -22.530030 21 Atom -1.186095 22 Atom -1.299982 23 Atom -1.307046 24 Atom -1.303882 25 Atom -54.358275 26 Atom -22.741092 27 Atom -22.592121 28 Atom -22.750639 29 Atom -1.249383 30 Fit -0.356847 31 Fit -0.352198 32 Fit -0.342356 33 Fit -0.333284 34 Fit -0.364575 35 Fit -0.368573 36 Fit -0.367258 37 Fit -0.356368 38 Fit -0.339631 39 Fit -0.325413 40 Fit -0.318671 41 Fit -0.359677 42 Fit -0.367698 43 Fit -0.378550 44 Fit -0.390285 45 Fit -0.355719 46 Fit -0.332851 47 Fit -0.317207 48 Fit -0.308375 49 Fit -0.306331 50 Fit -0.356359 51 Fit -0.294242 52 Fit -0.339232 53 Fit -0.350875 54 Fit -0.280926 55 Fit -0.279822 56 Fit -0.320494 57 Fit -0.328586 58 Fit -0.345235 59 Fit -0.269255 60 Fit -0.260816 61 Fit -0.260642 62 Fit -0.301758 63 Fit -0.306813 64 Fit -0.319065 65 Fit -0.247318 66 Fit -0.237926 67 Fit -0.236002 68 Fit -0.240253 69 Fit -0.288570 70 Fit -0.296407 71 Fit -0.311563 72 Fit -0.226274 73 Fit -0.213973 74 Fit -0.207856 75 Fit -0.279600 76 Fit -0.283299 77 Fit -0.285254 78 Fit -0.281246 79 Fit -0.289993 80 Fit -0.306329 81 Fit -0.209054 82 Fit -0.192028 83 Fit -0.273546 84 Fit -0.277006 85 Fit -0.280134 86 Fit -0.287606 87 Fit -0.303129 88 Fit -0.199208 89 Fit -0.301299 90 Fit -0.197146 91 Fit -0.299699 92 Fit -0.308118 93 Fit -0.292188 94 Fit -0.269590 95 Fit -0.238420 96 Fit -0.302219 97 Fit -0.298500 98 Fit -0.307729 99 Fit -0.312096 100 Fit -0.306407 101 Fit -0.297640 102 Fit -0.293979 103 Fit -0.295540 104 Fit -0.304413 105 Fit -0.314223 106 Fit -0.321775 107 Fit -0.323725 108 Fit -0.319166 109 Fit -0.310661 110 Fit -0.301537 111 Fit -0.293862 112 Fit -0.288842 113 Fit -0.287272 114 Fit -0.289545 115 Fit -0.293496 116 Fit -0.302231 117 Fit -0.312656 118 Fit -0.323486 119 Fit -0.332583 120 Fit -0.337385 121 Fit -0.336113 122 Fit -0.329265 123 Fit -0.319552 124 Fit -0.309558 125 Fit -0.300479 126 Fit -0.292816 127 Fit -0.286957 128 Fit -0.283242 129 Fit -0.281932 130 Fit -0.283188 131 Fit -0.287065 132 Fit -0.292383 133 Fit -0.300727 134 Fit -0.310852 135 Fit -0.322363 136 Fit -0.334279 137 Fit -0.344863 138 Fit -0.351914 139 Fit -0.353500 140 Fit -0.348857 141 Fit -0.339389 142 Fit -0.328133 143 Fit -0.317363 144 Fit -0.307699 145 Fit -0.299130 146 Fit -0.291757 147 Fit -0.285781 148 Fit -0.281376 149 Fit -0.278663 150 Fit -0.277723 151 Fit -0.278604 152 Fit -0.281331 153 Fit -0.285918 154 Fit -0.292076 155 Fit -0.300639 156 Fit -0.311189 157 Fit -0.323769 158 Fit -0.337938 159 Fit -0.352283 160 Fit -0.304311 161 Fit -0.295690 162 Fit -0.288295 163 Fit -0.282381 164 Fit -0.278046 165 Fit -0.275318 166 Fit -0.274193 167 Fit -0.274653 168 Fit -0.276665 169 Fit -0.280212 170 Fit -0.285319 171 Fit -0.292322 172 Fit -0.300817 173 Fit -0.311401 174 Fit -0.324546 175 Fit -0.340491 176 Fit -0.291021 177 Fit -0.283549 178 Fit -0.277820 179 Fit -0.273780 180 Fit -0.271343 181 Fit -0.270426 182 Fit -0.270934 183 Fit -0.272760 184 Fit -0.275809 185 Fit -0.280040 186 Fit -0.285493 187 Fit -0.292785 188 Fit -0.301597 189 Fit -0.312849 190 Fit -0.327630 191 Fit -0.274393 192 Fit -0.269324 193 Fit -0.266297 194 Fit -0.265103 195 Fit -0.265568 196 Fit -0.267474 197 Fit -0.270579 198 Fit -0.274681 199 Fit -0.279684 200 Fit -0.285639 201 Fit -0.293121 202 Fit -0.302171 203 Fit -0.314096 204 Fit -0.258258 205 Fit -0.256111 206 Fit -0.256276 207 Fit -0.258498 208 Fit -0.262345 209 Fit -0.267300 210 Fit -0.272938 211 Fit -0.279043 212 Fit -0.285656 213 Fit -0.293170 214 Fit -0.241353 215 Fit -0.246103 216 Fit -0.253200 217 Fit -0.261436 218 Fit -0.269814 219 Fit -0.277825 220 Fit -0.285454 221 Fit -0.381155 222 Fit -0.398993 223 Fit -0.366367 224 Fit -0.365333 225 Fit -0.374129 226 Fit -0.393071 227 Fit -0.357005 228 Fit -0.354247 229 Fit -0.357909 230 Fit -0.368389 231 Fit -0.387110 232 Fit -0.347780 233 Fit -0.345094 234 Fit -0.346344 235 Fit -0.351770 236 Fit -0.362151 237 Fit -0.378506 238 Fit -0.402580 239 Fit -0.339237 240 Fit -0.337342 241 Fit -0.338000 242 Fit -0.341682 243 Fit -0.349125 244 Fit -0.360957 245 Fit -0.377327 246 Fit -0.331883 247 Fit -0.330959 248 Fit -0.331431 249 Fit -0.333960 250 Fit -0.339285 251 Fit -0.348011 252 Fit -0.360154 253 Fit -0.374129 254 Fit -0.325999 255 Fit -0.325879 256 Fit -0.326536 257 Fit -0.328829 258 Fit -0.333607 259 Fit -0.341590 260 Fit -0.352960 261 Fit -0.366129 262 Fit -0.325966 263 Fit -0.321591 264 Fit -0.322001 265 Fit -0.322900 266 Fit -0.325250 267 Fit -0.330003 268 Fit -0.338062 269 Fit -0.350039 270 Fit -0.320580 271 Fit -0.318399 272 Fit -0.319048 273 Fit -0.320181 274 Fit -0.322768 275 Fit -0.327847 276 Fit -0.336571 277 Fit -0.317267 278 Fit -0.315891 279 Fit -0.316586 280 Fit -0.318018 281 Fit -0.321197 282 Fit -0.327320 283 Fit -0.337797 284 Fit -0.315172 285 Fit -0.313238 286 Fit -0.313807 287 Fit -0.315216 288 Fit -0.318184 289 Fit -0.323222 290 Fit -0.309253 291 Fit -0.309519 292 Fit -0.309995 293 Fit -0.302247 294 Fit -0.301071 295 Fit -0.289681 296 Fit -0.316752 297 Fit -0.328077 298 Fit -0.307325 299 Fit -0.300891 300 Fit -0.347215 301 Fit -0.317492 302 Fit -0.296230 303 Fit -0.287687 304 Fit -0.287648 305 Fit -0.295184 306 Fit -0.315582 307 Fit -0.288965 308 Fit -0.277948 309 Fit -0.275471 310 Fit -0.276247 311 Fit -0.279851 312 Fit -0.288961 313 Fit -0.264198 314 Fit -0.266317 315 Fit -0.267810 316 Fit -0.269401 317 Fit -0.272821 318 Fit -0.280767 319 Fit -0.257446 320 Fit -0.261183 321 Fit -0.262074 322 Fit -0.262201 323 Fit -0.263077 324 Fit -0.266232 325 Fit -0.248288 326 Fit -0.256804 327 Fit -0.258789 328 Fit -0.257552 329 Fit -0.255726 330 Fit -0.254228 331 Fit -0.253390 332 Fit -0.258449 333 Fit -0.255840 334 Fit -0.251560 335 Fit -0.247722 336 Fit -0.244099 337 Fit -0.239937 338 Fit -0.250552 339 Fit -0.244364 340 Fit -0.238997 341 Fit -0.233592 342 Fit -0.226490 343 Fit -0.230060 344 Fit -0.224245 345 Fit -0.216359 346 Fit -0.202316 347 Fit -0.284695 348 Fit -0.280957 349 Fit -0.265444 350 Fit -0.291522 351 Fit -0.273755 352 Fit -0.258135 353 Fit -0.302783 354 Fit -0.283481 355 Fit -0.267891 356 Fit -0.253520 357 Fit -0.298277 358 Fit -0.280027 359 Fit -0.265391 360 Fit -0.251731 361 Fit -0.314156 362 Fit -0.291795 363 Fit -0.276001 364 Fit -0.263087 365 Fit -0.250955 366 Fit -0.310992 367 Fit -0.290090 368 Fit -0.275272 369 Fit -0.263296 370 Fit -0.252271 371 Fit -0.240827 372 Fit -0.297624 373 Fit -0.281839 374 Fit -0.269719 375 Fit -0.259324 376 Fit -0.249405 377 Fit -0.239030 378 Fit -0.281677 379 Fit -0.270947 380 Fit -0.261527 381 Fit -0.252554 382 Fit -0.243383 383 Fit -0.233174 384 Fit -0.273756 385 Fit -0.265448 386 Fit -0.257205 387 Fit -0.248708 388 Fit -0.239529 389 Fit -0.267199 390 Fit -0.260819 391 Fit -0.253554 392 Fit -0.245431 393 Fit -0.236141 394 Fit -0.263919 395 Fit -0.259129 396 Fit -0.252411 397 Fit -0.244125 398 Fit -0.234173 399 Fit -0.260076 400 Fit -0.257141 401 Fit -0.251333 402 Fit -0.243026 403 Fit -0.232834 404 Fit -0.222137 405 Fit -0.224290 406 Fit -0.247319 407 Fit -0.252120 408 Fit -0.247411 409 Fit -0.237516 410 Fit -0.230155 411 Fit -0.235041 412 Fit -0.242309 413 Fit -0.149377 414 Fit -0.148376 415 Fit -0.170366 416 Fit -0.172493 417 Fit -0.166120 418 Fit -0.176708 419 Fit -0.193666 420 Fit -0.230026 421 Fit -0.153424 422 Fit -0.220239 423 Fit -0.200077 424 Fit -0.155580 425 Fit -0.153415 426 Fit -0.224247 427 Fit -0.203560 428 Fit -0.188551 429 Fit -0.177603 430 Fit -0.169652 431 Fit -0.163913 432 Fit -0.159740 433 Fit -0.156744 434 Fit -0.154829 435 Fit -0.228045 436 Fit -0.209778 437 Fit -0.247928 438 Fit -0.224532 439 Fit -0.236586 440 Fit -0.195737 441 Fit -0.194209 442 Fit -0.185598 443 Fit -0.179174 444 Fit -0.174464 445 Fit -0.240262 446 Fit -0.230202 447 Fit -0.221467 448 Fit -0.217451 449 Fit -0.214258 450 Fit -0.182382 451 Fit -0.184782 452 Fit -0.180106 453 Fit -0.175018 454 Fit -0.177574 455 Fit -0.173625 456 Fit -0.237385 457 Fit -0.243490 458 Fit -0.218126 459 Fit -0.229521 460 Fit -0.239642 461 Fit -0.248818 462 Fit -0.255448 463 Fit -0.204508 464 Fit -0.215629 465 Fit -0.225604 466 Fit -0.234732 467 Fit -0.243554 468 Fit -0.252249 469 Fit -0.183620 470 Fit -0.193861 471 Fit -0.203711 472 Fit -0.212863 473 Fit -0.221095 474 Fit -0.228448 475 Fit -0.235208 476 Fit -0.241693 477 Fit -0.247252 478 Fit -0.180727 479 Fit -0.189645 480 Fit -0.198337 481 Fit -0.206557 482 Fit -0.213951 483 Fit -0.220329 484 Fit -0.225702 485 Fit -0.230210 486 Fit -0.233764 487 Fit -0.185032 488 Fit -0.192544 489 Fit -0.199903 490 Fit -0.206730 491 Fit -0.212652 492 Fit -0.217446 493 Fit -0.221048 494 Fit -0.223443 495 Fit -0.224269 496 Fit -0.187290 497 Fit -0.193555 498 Fit -0.199739 499 Fit -0.205443 500 Fit -0.210251 501 Fit -0.213876 502 Fit -0.216171 503 Fit -0.217041 504 Fit -0.216129 505 Fit -0.186265 506 Fit -0.191429 507 Fit -0.196763 508 Fit -0.201957 509 Fit -0.206492 510 Fit -0.209903 511 Fit -0.211877 512 Fit -0.212231 513 Fit -0.210728 514 Fit -0.206405 515 Fit -0.187454 516 Fit -0.191076 517 Fit -0.195201 518 Fit -0.199538 519 Fit -0.203608 520 Fit -0.206843 521 Fit -0.208756 522 Fit -0.209030 523 Fit -0.207442 524 Fit -0.203534 525 Fit -0.188570 526 Fit -0.191630 527 Fit -0.194950 528 Fit -0.198656 529 Fit -0.202336 530 Fit -0.205276 531 Fit -0.206730 532 Fit -0.206167 533 Fit -0.203261 534 Fit -0.193338 535 Fit -0.196921 536 Fit -0.200380 537 Fit -0.203296 538 Fit -0.204618 539 Fit -0.203442 540 Fit -0.199407 541 Fit -0.196030 542 Fit -0.198500 543 Fit -0.201634 544 Fit -0.201057 545 Fit -0.198109 546 Fit -0.167781 547 Fit -0.174051 548 Fit -0.173347 549 Fit -0.163156 550 Fit -0.168809 551 Fit -0.179533 552 Fit -0.159413 553 Fit -0.163766 554 Fit -0.170063 555 Fit -0.176231 556 Fit -0.155341 557 Fit -0.170356 558 Fit -0.177616 559 Fit -0.178907 560 Fit -0.187398 561 Fit -0.195228 562 Fit -0.147663 563 Fit -0.192456 564 Fit -0.146582 565 Fit -0.144575 566 Fit -0.145466 567 Fit -0.144056 568 Fit -0.145626 569 Fit -0.213666 570 Fit -0.225204 571 Fit -0.141664 572 Fit -0.138578 573 Fit -0.137616 574 Fit -0.139201 575 Fit -0.143278 576 Fit -0.142366 577 Fit -0.137337 578 Fit -0.133983 579 Fit -0.132596 580 Fit -0.133319 581 Fit -0.136194 582 Fit -0.141128 583 Fit -0.147650 584 Fit -0.149667 585 Fit -0.142633 586 Fit -0.136730 587 Fit -0.132510 588 Fit -0.130064 589 Fit -0.129443 590 Fit -0.130687 591 Fit -0.133828 592 Fit -0.138875 593 Fit -0.145784 594 Fit -0.154353 595 Fit -0.145539 596 Fit -0.138523 597 Fit -0.133300 598 Fit -0.129888 599 Fit -0.128280 600 Fit -0.128491 601 Fit -0.130562 602 Fit -0.134558 603 Fit -0.140576 604 Fit -0.148767 605 Fit -0.159365 606 Fit -0.151477 607 Fit -0.143193 608 Fit -0.136618 609 Fit -0.132035 610 Fit -0.129421 611 Fit -0.128779 612 Fit -0.130155 613 Fit -0.133638 614 Fit -0.139387 615 Fit -0.147680 616 Fit -0.159048 617 Fit -0.174547 618 Fit -0.151528 619 Fit -0.143230 620 Fit -0.136909 621 Fit -0.132910 622 Fit -0.131297 623 Fit -0.132150 624 Fit -0.135612 625 Fit -0.141932 626 Fit -0.151585 627 Fit -0.165559 628 Fit -0.148866 629 Fit -0.141723 630 Fit -0.137208 631 Fit -0.135751 632 Fit -0.137617 633 Fit -0.143127 634 Fit -0.152822 635 Fit -0.167794 636 Fit -0.152796 637 Fit -0.145776 638 Fit -0.142385 639 Fit -0.143860 640 Fit -0.150923 641 Fit -0.164222 642 Fit -0.183725 643 Fit -0.156073 644 Fit -0.150947 645 Fit -0.156669 646 Fit -0.171820 647 Fit -0.162295 648 Fit -0.228885 649 Fit -0.208584 650 Fit -0.192295 651 Fit -0.179887 652 Fit -0.170704 653 Fit -0.164149 654 Fit -0.159709 655 Fit -0.156985 656 Fit -0.155774 657 Fit -0.223425 658 Fit -0.208447 659 Fit -0.193287 660 Fit -0.180392 661 Fit -0.170219 662 Fit -0.162616 663 Fit -0.157281 664 Fit -0.153928 665 Fit -0.152371 666 Fit -0.152582 667 Fit -0.154683 668 Fit -0.158824 669 Fit -0.201700 670 Fit -0.203469 671 Fit -0.195945 672 Fit -0.184768 673 Fit -0.173726 674 Fit -0.164467 675 Fit -0.157478 676 Fit -0.152775 677 Fit -0.150248 678 Fit -0.149840 679 Fit -0.151636 680 Fit -0.155868 681 Fit -0.162851 682 Fit -0.172688 683 Fit -0.182589 684 Fit -0.183831 685 Fit -0.181460 686 Fit -0.173924 687 Fit -0.165142 688 Fit -0.157525 689 Fit -0.152107 690 Fit -0.149206 691 Fit -0.148904 692 Fit -0.151259 693 Fit -0.156239 694 Fit -0.163139 695 Fit -0.168877 696 Fit -0.168890 697 Fit -0.169049 698 Fit -0.163604 699 Fit -0.156667 700 Fit -0.151430 701 Fit -0.149326 702 Fit -0.150681 703 Fit -0.154892 704 Fit -0.159503 705 Fit -0.159396 706 Fit -0.160141 707 Fit -0.155070 708 Fit -0.151542 709 Fit -0.153562 710 Fit -0.156856 711 Fit -0.155135 712 Fit -0.176204 713 Fit -0.187706 714 Fit -0.184515 715 Fit -0.172547 716 Fit -0.165925 717 Fit -0.179122 718 Fit -0.198798 719 Fit -0.201825 720 Fit -0.194735 721 Fit -0.181746 722 Fit -0.169313 723 Fit -0.161034 724 Fit -0.157786 725 Fit -0.158661 726 Fit -0.215531 727 Fit -0.204440 728 Fit -0.189210 729 Fit -0.174834 730 Fit -0.163634 731 Fit -0.156256 732 Fit -0.152587 733 Fit -0.152143 734 Fit -0.153869 735 Fit -0.227620 736 Fit -0.211274 737 Fit -0.193500 738 Fit -0.177914 739 Fit -0.165685 740 Fit -0.156945 741 Fit -0.151456 742 Fit -0.148859 743 Fit -0.148716 744 Fit -0.150395 745 Fit -0.233058 746 Fit -0.211980 747 Fit -0.193007 748 Fit -0.177520 749 Fit -0.165605 750 Fit -0.156980 751 Fit -0.151282 752 Fit -0.148150 753 Fit -0.147217 754 Fit -0.148048 755 Fit -0.149897 756 Fit -0.221828 757 Fit -0.200485 758 Fit -0.183415 759 Fit -0.170292 760 Fit -0.160636 761 Fit -0.153995 762 Fit -0.149972 763 Fit -0.148199 764 Fit -0.148284 765 Fit -0.149666 766 Fit -0.151040 767 Fit -0.217830 768 Fit -0.197150 769 Fit -0.181020 770 Fit -0.168914 771 Fit -0.160293 772 Fit -0.154690 773 Fit -0.151687 774 Fit -0.150862 775 Fit -0.151689 776 Fit -0.201094 777 Fit -0.184472 778 Fit -0.171992 779 Fit -0.163349 780 Fit -0.158105 781 Fit -0.155766 782 Fit -0.155708 783 Fit -0.183146 784 Fit -0.172211 785 Fit -0.165259 786 Fit -0.232832 787 Fit -0.261186 788 Fit -0.259191 789 Fit -0.233086 790 Fit -0.213413 791 Fit -0.300148 792 Fit -0.292631 793 Fit -0.261407 794 Fit -0.233813 795 Fit -0.214006 796 Fit -0.269842 797 Fit -0.284360 798 Fit -0.252489 799 Fit -0.228066 800 Fit -0.210288 801 Fit -0.198507 802 Fit -0.272073 803 Fit -0.310530 804 Fit -0.264419 805 Fit -0.238444 806 Fit -0.217714 807 Fit -0.202487 808 Fit -0.271224 809 Fit -0.309347 810 Fit -0.218926 811 Fit -0.199462 812 Fit -0.206832 813 Fit -0.209208 814 Fit -0.204785 815 Fit -0.194267 816 Fit -0.173005 817 Fit -0.186420 818 Fit -0.179218 819 Fit 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0.019868956 -0.002389505 8 6 0.028382800 -0.000887615 0.016530257 9 6 -0.026018799 -0.002029706 0.004592453 10 6 -0.003973069 0.040613615 -0.015320440 11 8 0.005939962 -0.024899699 0.071054284 12 6 0.008616765 -0.013243229 0.008669359 13 1 0.000509442 -0.011658658 -0.004009586 14 1 -0.003274698 0.012786220 0.000819384 15 1 -0.000971147 -0.004959827 -0.002490243 16 1 0.011608814 -0.018270013 0.008427366 17 1 -0.015500613 -0.000316373 -0.005610848 18 1 0.004365804 0.004300511 -0.000379443 19 1 0.012695475 0.009735702 -0.022139511 20 8 0.018260505 -0.032314528 -0.103051148 21 1 0.014616638 -0.005943005 0.059183174 22 1 -0.004827143 -0.005433795 -0.003028274 23 1 0.014524136 0.012177877 -0.017182637 24 1 0.001401216 -0.000100857 0.004826702 25 15 -0.150519913 0.059802896 -0.111157285 26 8 0.086865176 0.039782893 0.219597174 27 8 0.015951896 -0.030504711 -0.071356569 28 8 0.064823984 -0.024452455 -0.028808431 29 1 -0.001049288 0.008587028 0.057518447 ------------------------------------------------------------------- Cartesian Forces: Max 0.219597174 RMS 0.052076941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.235062372 RMS 0.045637257 Search for a local minimum. Step number 1 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00476 0.00631 Eigenvalues --- 0.01113 0.02403 0.02451 0.02770 0.03473 Eigenvalues --- 0.03697 0.03771 0.04042 0.04263 0.04463 Eigenvalues --- 0.04514 0.04845 0.05470 0.05500 0.05600 Eigenvalues --- 0.05746 0.05756 0.06504 0.07013 0.07154 Eigenvalues --- 0.07584 0.07838 0.10773 0.11625 0.11785 Eigenvalues --- 0.12984 0.14064 0.14668 0.14851 0.14857 Eigenvalues --- 0.15577 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17271 0.19656 0.20072 0.20146 Eigenvalues --- 0.20832 0.22096 0.22495 0.22824 0.23148 Eigenvalues --- 0.23650 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25909 0.27184 0.29071 0.32185 Eigenvalues --- 0.33731 0.33759 0.33834 0.34341 0.34450 Eigenvalues --- 0.34524 0.34763 0.34931 0.34946 0.36136 Eigenvalues --- 0.38895 0.39076 0.42857 0.44913 0.47942 Eigenvalues --- 0.55486 0.55601 0.56826 0.64737 1.25449 Eigenvalues --- 1.51006 RFO step: Lambda=-4.36658746D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.25875821 RMS(Int)= 0.01369628 Iteration 2 RMS(Cart)= 0.07761040 RMS(Int)= 0.00116521 Iteration 3 RMS(Cart)= 0.00217828 RMS(Int)= 0.00058021 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00058021 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 0.14236 0.00000 0.04093 0.04093 2.67686 R2 2.98403 -0.10115 0.00000 -0.04960 -0.04960 2.93443 R3 3.11546 0.00828 0.00000 0.00465 0.00465 3.12012 R4 2.97245 0.05499 0.00000 0.02660 0.02660 2.99905 R5 2.72829 -0.02629 0.00000 -0.01545 -0.01545 2.71284 R6 2.89854 -0.04659 0.00000 -0.03114 -0.03114 2.86741 R7 3.16782 -0.00211 0.00000 -0.00124 -0.00124 3.16658 R8 2.99029 -0.03249 0.00000 -0.02690 -0.02660 2.96370 R9 2.74609 -0.04519 0.00000 -0.02776 -0.02713 2.71897 R10 2.96952 -0.01992 0.00000 -0.01392 -0.01392 2.95560 R11 2.05786 -0.00192 0.00000 -0.00119 -0.00119 2.05668 R12 2.91544 -0.02106 0.00000 -0.01151 -0.01163 2.90382 R13 2.07739 -0.01045 0.00000 -0.00656 -0.00656 2.07083 R14 2.06759 -0.00558 0.00000 -0.00348 -0.00348 2.06411 R15 2.97215 0.06356 0.00000 0.04459 0.04388 3.01603 R16 2.06578 -0.01884 0.00000 -0.01172 -0.01172 2.05405 R17 3.06040 -0.03349 0.00000 -0.02461 -0.02461 3.03580 R18 3.11401 -0.07652 0.00000 -0.05579 -0.05584 3.05817 R19 2.07611 -0.01330 0.00000 -0.00834 -0.00834 2.06777 R20 2.05763 -0.00281 0.00000 -0.00174 -0.00174 2.05589 R21 2.06062 -0.02095 0.00000 -0.01299 -0.01299 2.04763 R22 2.07786 -0.00740 0.00000 -0.00465 -0.00465 2.07322 R23 2.10507 -0.02519 0.00000 -0.01614 -0.01614 2.08892 R24 2.06455 -0.00494 0.00000 -0.00307 -0.00307 2.06148 R25 1.92077 -0.06106 0.00000 -0.03351 -0.03351 1.88726 R26 2.56917 0.23506 0.00000 0.05870 0.05870 2.62788 R27 2.98301 0.02244 0.00000 0.01099 0.01099 2.99400 R28 2.91078 -0.05876 0.00000 -0.02635 -0.02635 2.88443 R29 1.88700 -0.04771 0.00000 -0.02532 -0.02532 1.86169 A1 1.92902 0.05626 0.00000 0.04910 0.04870 1.97772 A2 1.94726 -0.01332 0.00000 -0.01034 -0.01110 1.93616 A3 1.84142 0.02707 0.00000 0.01721 0.01646 1.85788 A4 1.91015 0.04726 0.00000 0.03440 0.03341 1.94356 A5 1.86681 -0.02643 0.00000 -0.02143 -0.02155 1.84526 A6 1.96686 -0.09100 0.00000 -0.06893 -0.06959 1.89728 A7 1.92396 0.02000 0.00000 0.01416 0.01416 1.93812 A8 1.99567 0.19144 0.00000 0.13554 0.13554 2.13122 A9 1.80679 -0.00320 0.00000 -0.00376 -0.00378 1.80300 A10 1.96519 0.01447 0.00000 0.01182 0.01205 1.97724 A11 1.96212 -0.00742 0.00000 -0.00539 -0.00564 1.95648 A12 1.87790 0.00612 0.00000 0.00611 0.00604 1.88393 A13 1.97625 -0.00661 0.00000 -0.00598 -0.00601 1.97024 A14 1.87542 -0.00244 0.00000 -0.00207 -0.00202 1.87340 A15 1.78288 -0.01666 0.00000 -0.00930 -0.00891 1.77397 A16 1.92338 0.01239 0.00000 0.00827 0.00782 1.93120 A17 1.96190 -0.00316 0.00000 -0.00356 -0.00334 1.95856 A18 1.87585 0.00908 0.00000 0.00625 0.00616 1.88200 A19 1.99552 0.00422 0.00000 0.00232 0.00215 1.99766 A20 1.91870 -0.00518 0.00000 -0.00337 -0.00330 1.91540 A21 1.94396 -0.04559 0.00000 -0.04387 -0.04362 1.90034 A22 2.08712 0.04344 0.00000 0.04178 0.04236 2.12949 A23 1.90121 0.00111 0.00000 0.00023 -0.00144 1.89977 A24 1.63644 0.00914 0.00000 0.00440 0.00384 1.64028 A25 1.93843 -0.01784 0.00000 -0.01451 -0.01437 1.92406 A26 1.94240 0.00436 0.00000 0.00678 0.00632 1.94872 A27 1.95150 0.17125 0.00000 0.13853 0.14009 2.09159 A28 1.82015 -0.03922 0.00000 -0.02529 -0.02422 1.79594 A29 1.84827 -0.04157 0.00000 -0.03195 -0.03249 1.81579 A30 2.12509 -0.09628 0.00000 -0.08096 -0.08138 2.04371 A31 1.89129 -0.02345 0.00000 -0.01829 -0.02029 1.87100 A32 1.80543 0.02157 0.00000 0.01199 0.01011 1.81554 A33 1.99128 0.05565 0.00000 0.04142 0.04113 2.03241 A34 1.90663 -0.01669 0.00000 -0.01450 -0.01405 1.89258 A35 1.84948 -0.00164 0.00000 0.00454 0.00358 1.85306 A36 1.95232 -0.05690 0.00000 -0.04881 -0.04850 1.90382 A37 1.87040 0.01468 0.00000 0.01580 0.01515 1.88555 A38 1.88788 0.00703 0.00000 0.00392 0.00403 1.89190 A39 1.81644 0.04233 0.00000 0.02948 0.02918 1.84562 A40 1.91434 0.00302 0.00000 0.00251 0.00250 1.91684 A41 1.92640 0.00554 0.00000 0.00456 0.00456 1.93095 A42 1.90282 -0.00059 0.00000 -0.00058 -0.00058 1.90224 A43 1.91275 -0.00311 0.00000 -0.00236 -0.00237 1.91038 A44 1.90813 -0.00188 0.00000 -0.00162 -0.00162 1.90651 A45 1.89922 -0.00308 0.00000 -0.00260 -0.00260 1.89663 A46 1.92717 -0.00297 0.00000 -0.00242 -0.00242 1.92475 A47 1.80990 -0.02713 0.00000 -0.02137 -0.02150 1.78840 A48 2.02166 -0.00592 0.00000 -0.00717 -0.00728 2.01437 A49 1.86470 -0.02740 0.00000 -0.02077 -0.02082 1.84387 A50 1.83859 -0.00531 0.00000 -0.00389 -0.00415 1.83444 A51 1.88748 0.05567 0.00000 0.04604 0.04583 1.93331 A52 2.02531 0.01246 0.00000 0.00941 0.00921 2.03452 A53 1.91204 0.01234 0.00000 0.01005 0.01005 1.92210 D1 -2.93927 0.02264 0.00000 0.01484 0.01461 -2.92466 D2 1.20342 -0.07263 0.00000 -0.06441 -0.06496 1.13846 D3 -0.87136 -0.01355 0.00000 -0.01695 -0.01618 -0.88754 D4 1.03093 -0.04181 0.00000 -0.03496 -0.03477 0.99616 D5 3.08537 0.02351 0.00000 0.01969 0.01893 3.10430 D6 -1.09793 0.01010 0.00000 0.00686 0.00744 -1.09050 D7 -2.85440 -0.09321 0.00000 -0.09706 -0.09721 -2.95161 D8 1.22930 -0.04610 0.00000 -0.05172 -0.05174 1.17756 D9 -0.80085 -0.04523 0.00000 -0.05158 -0.05141 -0.85227 D10 3.03984 -0.09437 0.00000 -0.09896 -0.09797 2.94187 D11 -1.36444 -0.08970 0.00000 -0.10016 -0.10103 -1.46547 D12 0.89584 -0.04252 0.00000 -0.05184 -0.05196 0.84388 D13 -2.55667 -0.03286 0.00000 -0.02998 -0.02989 -2.58656 D14 1.72161 -0.00594 0.00000 -0.00790 -0.00790 1.71371 D15 -0.56487 0.00649 0.00000 0.00378 0.00370 -0.56117 D16 -0.83792 -0.01309 0.00000 -0.01012 -0.01003 -0.84795 D17 1.15160 -0.00610 0.00000 -0.00434 -0.00438 1.14722 D18 -2.98478 -0.00598 0.00000 -0.00517 -0.00531 -2.99009 D19 1.18497 -0.00093 0.00000 0.00047 0.00061 1.18558 D20 -3.10869 0.00605 0.00000 0.00625 0.00626 -3.10244 D21 -0.96189 0.00618 0.00000 0.00542 0.00533 -0.95656 D22 -2.97686 0.00106 0.00000 0.00251 0.00267 -2.97419 D23 -0.98734 0.00805 0.00000 0.00829 0.00832 -0.97903 D24 1.15946 0.00817 0.00000 0.00746 0.00739 1.16685 D25 0.30230 0.01651 0.00000 0.01315 0.01370 0.31600 D26 -1.78157 -0.00121 0.00000 -0.00127 -0.00097 -1.78253 D27 2.43183 0.00171 0.00000 0.00081 0.00114 2.43297 D28 1.11093 -0.00251 0.00000 -0.00151 -0.00161 1.10932 D29 -0.99826 -0.00414 0.00000 -0.00311 -0.00322 -1.00148 D30 -3.08344 -0.00335 0.00000 -0.00233 -0.00244 -3.08588 D31 3.09070 0.00486 0.00000 0.00380 0.00389 3.09459 D32 0.98151 0.00323 0.00000 0.00220 0.00228 0.98379 D33 -1.10368 0.00402 0.00000 0.00297 0.00306 -1.10062 D34 -1.05899 -0.00094 0.00000 -0.00104 -0.00101 -1.06000 D35 3.11501 -0.00257 0.00000 -0.00264 -0.00262 3.11239 D36 1.02982 -0.00178 0.00000 -0.00186 -0.00184 1.02799 D37 3.12261 0.04080 0.00000 0.03594 0.03523 -3.12534 D38 0.96097 0.00271 0.00000 0.00157 0.00072 0.96170 D39 -1.03806 -0.00180 0.00000 -0.00428 -0.00436 -1.04242 D40 1.09828 0.03094 0.00000 0.02846 0.02815 1.12643 D41 -1.06335 -0.00715 0.00000 -0.00590 -0.00636 -1.06971 D42 -3.06239 -0.01167 0.00000 -0.01176 -0.01145 -3.07383 D43 -1.03665 0.02812 0.00000 0.02665 0.02641 -1.01024 D44 3.08490 -0.00997 0.00000 -0.00771 -0.00810 3.07680 D45 1.08586 -0.01449 0.00000 -0.01357 -0.01318 1.07268 D46 1.14755 0.07301 0.00000 0.06751 0.06695 1.21450 D47 -2.80756 0.04155 0.00000 0.04315 0.04396 -2.76359 D48 -0.90894 0.03492 0.00000 0.03488 0.03501 -0.87393 D49 -3.08974 0.04004 0.00000 0.03282 0.03198 -3.05775 D50 -0.76166 0.00858 0.00000 0.00846 0.00900 -0.75266 D51 1.13696 0.00195 0.00000 0.00019 0.00005 1.13701 D52 -1.09409 0.02565 0.00000 0.02054 0.01947 -1.07461 D53 1.23399 -0.00580 0.00000 -0.00382 -0.00351 1.23048 D54 3.13261 -0.01244 0.00000 -0.01209 -0.01246 3.12015 D55 1.01697 0.02092 0.00000 0.02323 0.02202 1.03899 D56 -3.09090 -0.00406 0.00000 -0.00347 -0.00510 -3.09600 D57 -1.02453 -0.01868 0.00000 -0.01657 -0.01836 -1.04289 D58 -1.14866 -0.00846 0.00000 -0.00729 -0.00505 -1.15371 D59 1.02665 -0.03344 0.00000 -0.03400 -0.03217 0.99448 D60 3.09302 -0.04806 0.00000 -0.04710 -0.04542 3.04760 D61 3.04753 0.05333 0.00000 0.05190 0.05186 3.09940 D62 -1.06034 0.02835 0.00000 0.02520 0.02474 -1.03560 D63 1.00603 0.01373 0.00000 0.01210 0.01149 1.01752 D64 0.29824 -0.01996 0.00000 -0.01544 -0.01586 0.28238 D65 2.52333 0.10833 0.00000 0.09218 0.09212 2.61545 D66 -1.63174 0.03131 0.00000 0.02393 0.02427 -1.60747 D67 -1.53799 -0.02124 0.00000 -0.02117 -0.02110 -1.55909 D68 2.75668 0.01850 0.00000 0.01123 0.01133 2.76800 D69 0.66979 -0.05528 0.00000 -0.04961 -0.04978 0.62001 Item Value Threshold Converged? Maximum Force 0.235062 0.000450 NO RMS Force 0.045637 0.000300 NO Maximum Displacement 1.420763 0.001800 NO RMS Displacement 0.330256 0.001200 NO Predicted change in Energy=-1.970071D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.823459 -8.756077 3.538547 2 8 0 1.487051 -8.310833 3.389082 3 8 0 3.127561 -9.324381 4.951290 4 8 0 3.891298 -7.566121 3.126428 5 8 0 7.172004 -6.347945 5.395468 6 6 0 7.017337 -4.845274 1.925042 7 6 0 7.743976 -5.195580 3.269999 8 6 0 6.640489 -5.945413 4.032435 9 6 0 6.405404 -7.010898 2.867645 10 6 0 5.221904 -8.089391 2.997790 11 8 0 6.426199 -6.096879 1.532325 12 6 0 5.865342 -3.801664 2.098229 13 1 0 7.704350 -4.449280 1.179589 14 1 0 8.566427 -5.897886 3.093365 15 1 0 8.121282 -4.306090 3.779436 16 1 0 5.774518 -5.302818 4.168963 17 1 0 7.346611 -7.567163 2.822869 18 1 0 5.248913 -8.752787 2.135951 19 1 0 5.401819 -8.678951 3.888942 20 8 0 3.006284 -9.973308 2.536757 21 1 0 2.791636 -9.689002 1.603760 22 1 0 6.277960 -2.846045 2.444874 23 1 0 5.116637 -4.165024 2.825787 24 1 0 5.373543 -3.652836 1.135929 25 15 0 6.170242 -6.931750 6.605245 26 8 0 6.798332 -6.478191 7.760058 27 8 0 6.127573 -8.508841 6.750677 28 8 0 4.830547 -6.228043 6.405682 29 1 0 5.422301 -8.883527 6.173835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.416534 0.000000 3 O 1.552833 2.481742 0.000000 4 O 1.651096 2.530609 2.646676 0.000000 5 O 5.306326 6.340126 5.041228 4.170795 0.000000 6 C 5.957046 6.688615 6.659650 4.314911 3.784944 7 C 6.079535 6.990571 6.417555 4.525837 2.484495 8 C 4.765866 5.706753 4.960079 3.317468 1.517366 9 C 4.040556 5.113895 4.520844 2.587658 2.723430 10 C 2.547435 3.761817 3.118915 1.435574 3.547448 11 O 4.906730 5.722265 5.743440 3.335500 3.942478 12 C 5.989472 6.416256 6.792334 4.373234 4.366085 13 H 6.923603 7.645146 7.677196 5.295682 4.654241 14 H 6.430328 7.485140 6.691339 4.963964 2.728855 15 H 6.922958 7.759083 7.175914 5.380241 2.771617 16 H 4.585975 5.295162 4.877641 3.123450 2.132973 17 H 4.731238 5.933640 5.041663 3.468622 2.852236 18 H 2.801805 3.989644 3.571132 2.057265 4.483972 19 H 2.603203 3.963683 2.591797 2.025215 3.291924 20 O 1.587028 2.407976 2.503154 2.631637 6.218417 21 H 2.148200 2.605507 3.384044 2.834501 6.687850 22 H 6.932400 7.328590 7.627317 5.332897 4.665685 23 H 5.181164 5.538856 5.923947 3.627575 3.948789 24 H 6.190200 6.471356 7.194987 4.633890 5.351799 25 P 4.892215 5.846183 4.209295 4.206921 1.675683 26 O 6.229730 7.118547 5.428124 5.577183 2.397473 27 O 4.614767 5.733582 3.592070 4.361746 2.756248 28 O 4.317386 4.961537 3.821351 3.664171 2.552906 29 H 3.703373 4.854794 2.637196 3.655985 3.177498 6 7 8 9 10 6 C 0.000000 7 C 1.568320 0.000000 8 C 2.406954 1.536633 0.000000 9 C 2.439854 2.291079 1.596013 0.000000 10 C 3.859879 3.848258 2.771194 1.606474 0.000000 11 O 1.438814 2.359743 2.513844 1.618315 2.751004 12 C 1.564035 2.616355 2.989593 3.344077 4.428072 13 H 1.088347 2.219989 3.392484 3.331468 4.766425 14 H 2.207408 1.095837 2.143210 2.441263 3.999708 15 H 2.224453 1.092282 2.223542 3.330403 4.830190 16 H 2.605595 2.167580 1.086957 2.238076 3.072787 17 H 2.884995 2.445860 2.142832 1.094215 2.194926 18 H 4.294236 4.490560 3.662579 2.215181 1.087929 19 H 4.600422 4.242954 3.004517 2.198325 1.083560 20 O 6.539073 6.768312 5.627472 4.520993 2.944599 21 H 6.435952 6.891507 5.892927 4.672148 3.226186 22 H 2.194042 2.889698 3.501123 4.188195 5.377141 23 H 2.210598 2.856970 2.635888 3.124367 3.929545 24 H 2.178685 3.543060 3.905229 3.916652 4.813787 25 P 5.193770 4.076123 2.795235 3.745827 3.905536 26 O 6.063150 4.764447 3.768811 4.936990 5.268803 27 O 6.123737 5.070066 3.771351 4.171206 3.883341 28 O 5.173996 4.403017 2.998012 3.951044 3.902756 29 H 6.074856 5.236735 3.834331 3.924809 3.279951 11 12 13 14 15 11 O 0.000000 12 C 2.429571 0.000000 13 H 2.114870 2.155285 0.000000 14 H 2.656505 3.560941 2.550329 0.000000 15 H 3.336127 2.858350 2.636957 1.789599 0.000000 16 H 2.829679 2.559229 3.659117 3.050537 2.579245 17 H 2.162036 4.110747 3.542534 2.085091 3.485647 18 H 2.967190 4.989491 5.046184 4.480290 5.542983 19 H 3.642815 5.216267 5.525610 4.287424 5.150669 20 O 5.266062 6.815842 7.377575 6.916218 7.734651 21 H 5.110626 6.659799 7.195093 7.066802 7.881272 22 H 3.379740 1.097098 2.491164 3.869284 2.703816 23 H 2.668344 1.105410 3.080102 3.869814 3.155509 24 H 2.690457 1.090889 2.463512 4.366500 3.868455 25 P 5.147528 5.495779 6.160673 4.375371 4.322712 26 O 6.250483 6.331712 6.945497 5.024036 4.723725 27 O 5.756556 6.623560 7.071300 5.112830 5.519626 28 O 5.129612 5.050967 6.223728 5.003724 4.628176 29 H 5.506073 6.529333 7.057818 5.318729 5.828429 16 17 18 19 20 16 H 0.000000 17 H 3.067687 0.000000 18 H 4.038773 2.505573 0.000000 19 H 3.408166 2.480887 1.761196 0.000000 20 O 5.669276 4.970899 2.584512 3.040124 0.000000 21 H 5.892068 5.170708 2.682897 3.613215 0.998693 22 H 3.043299 4.855291 6.003663 6.072541 7.842843 23 H 1.879229 4.067842 4.641221 4.646199 6.186541 24 H 3.475992 4.696884 5.198565 5.730770 6.893084 25 P 2.957277 4.011728 4.913208 3.319862 5.984505 26 O 3.914800 5.085499 6.261395 4.666811 7.340187 27 O 4.131402 4.219062 4.703961 2.957225 5.444651 28 O 2.598083 4.578250 4.977948 3.559113 5.685378 29 H 4.118865 4.082249 4.043720 2.294124 4.500344 21 22 23 24 25 21 H 0.000000 22 H 7.725800 0.000000 23 H 6.116642 1.798186 0.000000 24 H 6.581824 1.783878 1.784365 0.000000 25 P 6.635682 5.832090 4.800953 6.426463 0.000000 26 O 8.016416 6.458672 5.703145 7.341100 1.390613 27 O 6.245959 7.115463 5.941001 7.461551 1.584358 28 O 6.260500 5.405637 4.141683 5.890402 1.526372 29 H 5.334302 7.147622 5.793714 7.262439 2.134237 26 27 28 29 26 O 0.000000 27 O 2.364806 0.000000 28 O 2.401892 2.646382 0.000000 29 H 3.192993 0.985162 2.730480 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 2.949580 -0.270376 0.234080 2 8 0 3.704573 -0.596537 1.387411 3 8 0 2.874606 1.256243 -0.039965 4 8 0 1.443478 -0.943222 0.305172 5 8 0 -2.149376 1.052911 -0.403623 6 6 0 -2.482933 -2.699475 -0.037371 7 6 0 -3.007372 -1.278387 -0.443698 8 6 0 -1.803704 -0.390953 -0.090306 9 6 0 -0.781574 -1.229364 -0.984495 10 6 0 0.782508 -0.863184 -0.966672 11 8 0 -1.183780 -2.761372 -0.652642 12 6 0 -2.293896 -2.870898 1.505706 13 1 0 -3.148313 -3.492761 -0.372727 14 1 0 -3.161781 -1.218611 -1.526954 15 1 0 -3.931393 -1.015035 0.075830 16 1 0 -1.572588 -0.474912 0.968472 17 1 0 -1.137827 -1.077439 -2.007876 18 1 0 1.306886 -1.508571 -1.668166 19 1 0 0.890712 0.162458 -1.299016 20 8 0 3.726754 -0.891667 -1.002307 21 1 0 3.844444 -1.875608 -0.878219 22 1 0 -3.263149 -2.780435 2.011660 23 1 0 -1.599729 -2.106536 1.900442 24 1 0 -1.875498 -3.858545 1.704538 25 15 0 -1.192842 2.329367 0.109812 26 8 0 -2.124380 3.343427 0.304040 27 8 0 -0.181935 2.898488 -0.969242 28 8 0 -0.591916 1.884234 1.440435 29 1 0 0.674794 2.414659 -0.919570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4177111 0.3049112 0.2025414 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1696.2932015498 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 2.87D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.972824 0.008652 0.006946 -0.231279 Ang= 26.78 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) = -1589.44462628 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0020 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 15 0.029399643 -0.031062314 0.149786481 2 8 -0.079395593 0.050632525 -0.035400527 3 8 0.021554597 0.020316621 -0.071248663 4 8 0.023293652 -0.029893461 -0.017583111 5 8 -0.024772398 -0.024119697 -0.084692367 6 6 -0.018849684 -0.013197740 0.027030916 7 6 -0.011741815 0.021187098 -0.003275358 8 6 0.021972706 -0.008784746 0.020053835 9 6 -0.020169948 0.009743424 -0.001736215 10 6 0.003698008 0.036996727 -0.008702946 11 8 0.005536804 -0.028428263 0.061764253 12 6 0.009152644 -0.010019608 0.006180766 13 1 -0.000078142 -0.010615509 -0.004317482 14 1 -0.001944099 0.010825097 0.000090174 15 1 -0.001810157 -0.005194776 -0.000018962 16 1 0.006092960 -0.016216381 0.008220282 17 1 -0.012696373 -0.002751796 -0.004937911 18 1 0.004810077 0.003524770 0.001437700 19 1 0.010805429 0.003135155 -0.003247256 20 8 0.021778500 -0.006113375 -0.081105770 21 1 0.006192229 -0.013350210 0.046289838 22 1 -0.004441808 -0.003919287 -0.002030093 23 1 0.010325362 0.009225714 -0.014966180 24 1 0.001302096 0.000013002 0.003773066 25 15 -0.115351656 0.081934535 -0.050769367 26 8 0.096403685 0.030227389 0.123001809 27 8 -0.024479693 -0.034248348 -0.056462095 28 8 0.030188347 -0.048229906 -0.028137749 29 1 0.013224628 0.008383358 0.021002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.149786481 RMS 0.038455709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155545866 RMS 0.024152131 Search for a local minimum. Step number 2 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-01 DEPred=-1.97D-01 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2256D+00 Trust test= 5.55D-01 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00258 0.00481 0.00636 Eigenvalues --- 0.01216 0.02350 0.02394 0.02789 0.03395 Eigenvalues --- 0.03712 0.03770 0.03796 0.04162 0.04356 Eigenvalues --- 0.04543 0.04829 0.05475 0.05562 0.05654 Eigenvalues --- 0.05737 0.05781 0.06449 0.07119 0.07305 Eigenvalues --- 0.07750 0.08347 0.10919 0.11730 0.11983 Eigenvalues --- 0.13936 0.14161 0.14757 0.14874 0.14902 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17391 0.18334 0.18634 0.19826 0.20065 Eigenvalues --- 0.21172 0.22157 0.22292 0.22720 0.23098 Eigenvalues --- 0.23671 0.24753 0.25000 0.25000 0.25004 Eigenvalues --- 0.25876 0.27102 0.28257 0.32104 0.33710 Eigenvalues --- 0.33745 0.33815 0.34331 0.34398 0.34521 Eigenvalues --- 0.34712 0.34931 0.34944 0.35898 0.38857 Eigenvalues --- 0.38927 0.42777 0.43829 0.47457 0.52662 Eigenvalues --- 0.55571 0.56592 0.63987 1.09269 1.24840 Eigenvalues --- 1.38715 RFO step: Lambda=-3.83880639D-01 EMin= 2.29956399D-03 Quartic linear search produced a step of 1.50029. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.32560273 RMS(Int)= 0.03484743 Iteration 2 RMS(Cart)= 0.10462245 RMS(Int)= 0.00534118 Iteration 3 RMS(Cart)= 0.00578421 RMS(Int)= 0.00383949 Iteration 4 RMS(Cart)= 0.00003794 RMS(Int)= 0.00383945 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00383945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67686 0.09455 0.06140 0.06090 0.12230 2.79916 R2 2.93443 -0.06804 -0.07441 -0.08787 -0.16229 2.77214 R3 3.12012 -0.01234 0.00698 -0.02884 -0.02186 3.09826 R4 2.99905 0.04013 0.03991 0.05253 0.09244 3.09149 R5 2.71284 -0.02544 -0.02317 -0.04635 -0.06952 2.64332 R6 2.86741 -0.08070 -0.04672 -0.18697 -0.23368 2.63372 R7 3.16658 -0.00702 -0.00186 -0.01469 -0.01656 3.15003 R8 2.96370 -0.02555 -0.03990 -0.05818 -0.09681 2.86689 R9 2.71897 -0.01525 -0.04070 -0.01756 -0.05550 2.66346 R10 2.95560 -0.01595 -0.02088 -0.03522 -0.05610 2.89950 R11 2.05668 -0.00095 -0.00178 -0.00152 -0.00330 2.05337 R12 2.90382 -0.01308 -0.01744 -0.02380 -0.04186 2.86196 R13 2.07083 -0.00841 -0.00985 -0.01606 -0.02591 2.04493 R14 2.06411 -0.00486 -0.00521 -0.00936 -0.01458 2.04954 R15 3.01603 -0.02195 0.06583 -0.08165 -0.01884 2.99719 R16 2.05405 -0.01341 -0.01759 -0.02451 -0.04210 2.01195 R17 3.03580 -0.05560 -0.03692 -0.14397 -0.18088 2.85491 R18 3.05817 -0.06754 -0.08378 -0.16860 -0.25245 2.80572 R19 2.06777 -0.00932 -0.01252 -0.01715 -0.02966 2.03810 R20 2.05589 -0.00317 -0.00261 -0.00633 -0.00895 2.04694 R21 2.04763 -0.00258 -0.01949 0.00159 -0.01790 2.02973 R22 2.07322 -0.00573 -0.00698 -0.01083 -0.01781 2.05541 R23 2.08892 -0.01988 -0.02422 -0.03884 -0.06307 2.02586 R24 2.06148 -0.00391 -0.00461 -0.00734 -0.01195 2.04953 R25 1.88726 -0.04838 -0.05028 -0.07683 -0.12711 1.76014 R26 2.62788 0.15555 0.08807 0.08415 0.17222 2.80010 R27 2.99400 0.02279 0.01649 0.03341 0.04990 3.04390 R28 2.88443 -0.04505 -0.03954 -0.05442 -0.09396 2.79047 R29 1.86169 -0.02495 -0.03798 -0.03210 -0.07009 1.79160 A1 1.97772 0.04528 0.07306 0.13150 0.19911 2.17683 A2 1.93616 -0.01179 -0.01665 -0.03044 -0.05217 1.88399 A3 1.85788 0.02076 0.02470 0.04632 0.05868 1.91656 A4 1.94356 -0.01037 0.05012 -0.05009 -0.01104 1.93252 A5 1.84526 0.00491 -0.03233 0.01710 -0.02579 1.81947 A6 1.89728 -0.05107 -0.10440 -0.11895 -0.23275 1.66453 A7 1.93812 0.00298 0.02125 0.00100 0.02225 1.96037 A8 2.13122 -0.01711 0.20335 -0.11287 0.09048 2.22170 A9 1.80300 -0.00351 -0.00567 -0.00739 -0.01296 1.79004 A10 1.97724 0.01008 0.01808 0.02491 0.04355 2.02079 A11 1.95648 -0.00263 -0.00846 -0.00471 -0.01438 1.94209 A12 1.88393 0.00190 0.00906 0.00697 0.01512 1.89906 A13 1.97024 -0.00181 -0.00902 -0.00899 -0.01830 1.95194 A14 1.87340 -0.00358 -0.00302 -0.00972 -0.01222 1.86118 A15 1.77397 -0.01373 -0.01337 -0.03181 -0.04298 1.73100 A16 1.93120 -0.00271 0.01173 -0.01832 -0.00845 1.92276 A17 1.95856 0.01031 -0.00501 0.03463 0.03042 1.98898 A18 1.88200 0.00275 0.00924 0.00281 0.01085 1.89285 A19 1.99766 0.00664 0.00322 0.01935 0.02219 2.01985 A20 1.91540 -0.00398 -0.00496 -0.00938 -0.01405 1.90135 A21 1.90034 0.00446 -0.06544 0.02620 -0.03836 1.86198 A22 2.12949 -0.01500 0.06356 -0.06026 0.00581 2.13529 A23 1.89977 0.00198 -0.00216 0.00413 -0.00225 1.89752 A24 1.64028 0.00745 0.00577 0.01943 0.02153 1.66181 A25 1.92406 -0.00261 -0.02156 -0.00118 -0.02173 1.90233 A26 1.94872 0.00492 0.00948 0.01846 0.02725 1.97597 A27 2.09159 0.02080 0.21018 0.01004 0.22511 2.31670 A28 1.79594 -0.00425 -0.03633 0.00627 -0.02625 1.76969 A29 1.81579 0.00119 -0.04874 0.02314 -0.02648 1.78931 A30 2.04371 -0.01207 -0.12209 -0.00969 -0.13321 1.91050 A31 1.87100 -0.00962 -0.03044 -0.02500 -0.06573 1.80527 A32 1.81554 0.00368 0.01517 -0.00221 0.00403 1.81957 A33 2.03241 0.00135 0.06171 -0.01488 0.04612 2.07853 A34 1.89258 0.00436 -0.02108 0.01913 -0.00040 1.89218 A35 1.85306 0.00661 0.00537 0.02788 0.03105 1.88411 A36 1.90382 -0.00608 -0.07277 -0.00505 -0.07740 1.82642 A37 1.88555 -0.00847 0.02273 -0.03027 -0.01011 1.87543 A38 1.89190 0.00267 0.00604 0.00478 0.00974 1.90165 A39 1.84562 0.01331 0.04378 0.02145 0.06513 1.91074 A40 1.91684 0.00280 0.00376 0.00804 0.01168 1.92852 A41 1.93095 0.00563 0.00684 0.01616 0.02288 1.95384 A42 1.90224 -0.00078 -0.00086 -0.00273 -0.00358 1.89867 A43 1.91038 -0.00304 -0.00355 -0.00764 -0.01142 1.89896 A44 1.90651 -0.00171 -0.00243 -0.00526 -0.00767 1.89884 A45 1.89663 -0.00303 -0.00390 -0.00896 -0.01283 1.88379 A46 1.92475 -0.00302 -0.00363 -0.00852 -0.01215 1.91260 A47 1.78840 0.00740 -0.03225 0.03396 -0.00069 1.78771 A48 2.01437 -0.04767 -0.01093 -0.14117 -0.16149 1.85288 A49 1.84387 0.00963 -0.03124 0.02308 -0.02315 1.82072 A50 1.83444 0.01484 -0.00623 0.04998 0.04043 1.87487 A51 1.93331 0.05097 0.06876 0.15099 0.21764 2.15095 A52 2.03452 -0.02640 0.01382 -0.08781 -0.08658 1.94794 A53 1.92210 0.00360 0.01509 0.00743 0.02251 1.94461 D1 -2.92466 0.01037 0.02192 0.01803 0.03204 -2.89262 D2 1.13846 -0.03238 -0.09746 -0.09356 -0.18618 0.95228 D3 -0.88754 -0.00174 -0.02427 -0.01436 -0.03554 -0.92308 D4 0.99616 -0.03404 -0.05216 -0.09517 -0.14863 0.84753 D5 3.10430 0.03137 0.02840 0.08917 0.11228 -3.06661 D6 -1.09050 -0.00452 0.01116 -0.02177 -0.00403 -1.09453 D7 -2.95161 -0.00313 -0.14584 -0.00178 -0.14844 -3.10005 D8 1.17756 0.00044 -0.07762 0.00018 -0.07755 1.10002 D9 -0.85227 -0.00820 -0.07713 -0.02907 -0.10527 -0.95754 D10 2.94187 -0.02354 -0.14698 -0.09142 -0.23539 2.70648 D11 -1.46547 -0.01875 -0.15158 -0.07958 -0.23356 -1.69903 D12 0.84388 -0.02421 -0.07795 -0.10801 -0.18657 0.65731 D13 -2.58656 -0.03719 -0.04484 -0.12485 -0.16862 -2.75518 D14 1.71371 -0.03807 -0.01186 -0.14207 -0.14962 1.56409 D15 -0.56117 0.02601 0.00555 0.06537 0.06553 -0.49565 D16 -0.84795 0.00396 -0.01505 0.02143 0.00691 -0.84103 D17 1.14722 -0.00093 -0.00658 0.00124 -0.00495 1.14227 D18 -2.99009 -0.00071 -0.00797 0.00042 -0.00772 -2.99781 D19 1.18558 0.00895 0.00092 0.03723 0.03852 1.22411 D20 -3.10244 0.00406 0.00939 0.01704 0.02666 -3.07578 D21 -0.95656 0.00428 0.00799 0.01622 0.02389 -0.93267 D22 -2.97419 0.00973 0.00401 0.03935 0.04369 -2.93051 D23 -0.97903 0.00483 0.01248 0.01917 0.03182 -0.94720 D24 1.16685 0.00506 0.01108 0.01834 0.02905 1.19590 D25 0.31600 0.00572 0.02055 0.00807 0.03055 0.34655 D26 -1.78253 -0.00493 -0.00145 -0.01997 -0.02008 -1.80261 D27 2.43297 -0.00066 0.00171 -0.00713 -0.00382 2.42915 D28 1.10932 -0.00003 -0.00242 -0.00013 -0.00329 1.10602 D29 -1.00148 -0.00170 -0.00483 -0.00630 -0.01201 -1.01349 D30 -3.08588 -0.00091 -0.00366 -0.00339 -0.00786 -3.09374 D31 3.09459 0.00234 0.00583 0.00868 0.01533 3.10991 D32 0.98379 0.00067 0.00342 0.00252 0.00661 0.99040 D33 -1.10062 0.00146 0.00459 0.00543 0.01076 -1.08985 D34 -1.06000 -0.00080 -0.00152 -0.00369 -0.00507 -1.06507 D35 3.11239 -0.00248 -0.00393 -0.00986 -0.01379 3.09860 D36 1.02799 -0.00169 -0.00276 -0.00695 -0.00964 1.01835 D37 -3.12534 -0.01364 0.05286 -0.06170 -0.01130 -3.13664 D38 0.96170 -0.00203 0.00108 -0.01282 -0.01475 0.94695 D39 -1.04242 -0.01004 -0.00654 -0.04124 -0.04823 -1.09065 D40 1.12643 -0.00535 0.04223 -0.02759 0.01360 1.14004 D41 -1.06971 0.00627 -0.00955 0.02130 0.01015 -1.05956 D42 -3.07383 -0.00174 -0.01717 -0.00713 -0.02332 -3.09716 D43 -1.01024 -0.00672 0.03962 -0.03056 0.00832 -1.00192 D44 3.07680 0.00490 -0.01215 0.01832 0.00487 3.08167 D45 1.07268 -0.00311 -0.01978 -0.01010 -0.02861 1.04407 D46 1.21450 -0.00246 0.10044 -0.02798 0.07078 1.28528 D47 -2.76359 -0.00654 0.06596 -0.02729 0.04278 -2.72081 D48 -0.87393 -0.00362 0.05253 -0.02006 0.03074 -0.84318 D49 -3.05775 0.00289 0.04798 -0.00391 0.04107 -3.01668 D50 -0.75266 -0.00120 0.01350 -0.00322 0.01308 -0.73958 D51 1.13701 0.00172 0.00007 0.00401 0.00104 1.13804 D52 -1.07461 0.00469 0.02922 0.00840 0.03456 -1.04005 D53 1.23048 0.00060 -0.00527 0.00909 0.00656 1.23705 D54 3.12015 0.00352 -0.01870 0.01632 -0.00548 3.11467 D55 1.03899 -0.00288 0.03303 -0.01143 0.01758 1.05657 D56 -3.09600 -0.00104 -0.00766 -0.00094 -0.01410 -3.11010 D57 -1.04289 -0.00594 -0.02754 -0.01500 -0.04734 -1.09023 D58 -1.15371 -0.00500 -0.00757 -0.02122 -0.01892 -1.17263 D59 0.99448 -0.00315 -0.04826 -0.01073 -0.05060 0.94388 D60 3.04760 -0.00805 -0.06815 -0.02479 -0.08384 2.96376 D61 3.09940 0.00451 0.07781 0.00548 0.07970 -3.10409 D62 -1.03560 0.00635 0.03712 0.01597 0.04802 -0.98758 D63 1.01752 0.00146 0.01723 0.00191 0.01477 1.03229 D64 0.28238 -0.00326 -0.02379 -0.00276 -0.02789 0.25449 D65 2.61545 0.01184 0.13821 0.00912 0.14632 2.76177 D66 -1.60747 -0.00430 0.03641 -0.02916 0.00804 -1.59943 D67 -1.55909 0.01230 -0.03166 0.04619 0.00569 -1.55339 D68 2.76800 0.01719 0.01699 0.04239 0.05915 2.82715 D69 0.62001 -0.04302 -0.07469 -0.13445 -0.20005 0.41995 Item Value Threshold Converged? Maximum Force 0.155546 0.000450 NO RMS Force 0.024152 0.000300 NO Maximum Displacement 1.732112 0.001800 NO RMS Displacement 0.405682 0.001200 NO Predicted change in Energy=-7.099669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.707703 -8.954312 3.165932 2 8 0 1.355827 -8.418741 2.883614 3 8 0 3.029061 -9.877697 4.259570 4 8 0 3.764105 -7.700860 3.135568 5 8 0 7.267427 -6.323783 5.346539 6 6 0 6.803698 -5.065643 2.048495 7 6 0 7.666393 -5.348050 3.264047 8 6 0 6.626591 -5.998736 4.152349 9 6 0 6.199023 -7.098232 3.092238 10 6 0 5.094379 -8.128646 3.072569 11 8 0 6.151383 -6.297960 1.842559 12 6 0 5.745163 -3.968497 2.221719 13 1 0 7.409578 -4.781036 1.192570 14 1 0 8.420756 -6.085481 3.022933 15 1 0 8.151783 -4.468841 3.673527 16 1 0 5.856620 -5.293009 4.358837 17 1 0 7.095422 -7.689957 2.994624 18 1 0 5.237402 -8.665785 2.142870 19 1 0 5.265439 -8.800050 3.893314 20 8 0 3.303083 -9.688715 1.830832 21 1 0 3.195595 -9.130278 1.093164 22 1 0 6.219368 -3.008826 2.414584 23 1 0 5.068977 -4.187277 3.024322 24 1 0 5.165907 -3.894633 1.307781 25 15 0 6.569214 -6.513989 6.848187 26 8 0 7.714926 -6.296860 7.762397 27 8 0 6.153657 -8.066482 6.956036 28 8 0 5.383354 -5.634760 6.813589 29 1 0 5.279168 -8.214862 6.621235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.481252 0.000000 3 O 1.466954 2.611803 0.000000 4 O 1.639527 2.525596 2.557790 0.000000 5 O 5.697878 6.738090 5.636981 4.365547 0.000000 6 C 5.757395 6.451356 6.503277 4.167160 3.560205 7 C 6.132158 7.028308 6.558477 4.558516 2.334095 8 C 5.006609 5.936924 5.291508 3.482082 1.393706 9 C 3.954716 5.024322 4.374557 2.508757 2.612112 10 C 2.527185 3.754548 2.955281 1.398785 3.626377 11 O 4.546038 5.345920 5.329667 3.055993 3.677512 12 C 5.914056 6.285622 6.815328 4.323222 4.198709 13 H 6.589236 7.262261 7.387244 5.058664 4.433478 14 H 6.394499 7.441554 6.706754 4.930165 2.605014 15 H 7.072137 7.900044 7.472714 5.476045 2.649880 16 H 4.974318 5.674823 5.387421 3.416541 2.007094 17 H 4.569466 5.786743 4.787650 3.334315 2.725348 18 H 2.743954 3.959337 3.290277 2.021666 4.457518 19 H 2.663625 4.055855 2.509354 2.009080 3.500245 20 O 1.635945 2.552055 2.451443 2.422075 6.276861 21 H 2.136672 2.663970 3.257682 2.556922 6.522839 22 H 6.945871 7.289801 7.795089 5.344466 4.547936 23 H 5.321682 5.631392 6.169925 3.749711 3.845846 24 H 5.924175 6.121071 7.005442 4.448957 5.160302 25 P 5.867321 6.820948 5.527039 4.802171 1.666921 26 O 7.298070 8.291142 6.859265 6.244017 2.457102 27 O 5.198820 6.303005 4.507164 4.521019 2.620680 28 O 5.611055 6.278234 5.483450 4.518692 2.485300 29 H 4.370164 5.422543 3.661347 3.835295 3.025592 6 7 8 9 10 6 C 0.000000 7 C 1.517091 0.000000 8 C 2.308296 1.514484 0.000000 9 C 2.363567 2.290377 1.586045 0.000000 10 C 3.654106 3.792576 2.837273 1.510755 0.000000 11 O 1.409443 2.284341 2.377075 1.484723 2.445730 12 C 1.534351 2.584713 2.937026 3.280096 4.295848 13 H 1.086599 2.162978 3.294867 3.231653 4.483418 14 H 2.145804 1.082129 2.121822 2.442655 3.904071 15 H 2.194137 1.084567 2.212704 3.326389 4.806563 16 H 2.507256 2.115863 1.064680 2.231668 3.205672 17 H 2.804868 2.425515 2.102464 1.078517 2.050048 18 H 3.927240 4.261971 3.616766 2.069598 1.083196 19 H 4.440203 4.251689 3.125251 2.099878 1.074089 20 O 5.802972 6.319332 5.481888 4.085122 2.680386 21 H 5.518363 6.245480 5.562095 4.140784 2.920050 22 H 2.169321 2.878791 3.482128 4.145222 5.283096 23 H 2.175551 2.855071 2.641967 3.123343 3.941747 24 H 2.145293 3.491680 3.827847 3.809811 4.587642 25 P 5.018938 3.925465 2.745236 3.819101 4.363205 26 O 5.915650 4.597581 3.782301 4.974992 5.676019 27 O 5.788916 4.827942 3.515665 3.983528 4.025823 28 O 5.004737 4.230097 2.959783 4.081117 4.505353 29 H 5.757754 5.018782 3.580805 3.814029 3.554520 11 12 13 14 15 11 O 0.000000 12 C 2.394823 0.000000 13 H 2.075235 2.118878 0.000000 14 H 2.566804 3.504620 2.464607 0.000000 15 H 3.271043 2.854805 2.608348 1.763276 0.000000 16 H 2.725521 2.516749 3.563571 2.997907 2.533116 17 H 2.038656 4.033589 3.436264 2.081262 3.457223 18 H 2.555806 4.725310 4.551120 4.191207 5.333935 19 H 3.354243 5.135005 5.295642 4.252349 5.209478 20 O 4.428338 6.231970 6.430863 6.371419 7.358839 21 H 4.161767 5.866679 6.056686 6.348000 7.276749 22 H 3.339197 1.087674 2.459805 3.831710 2.729617 23 H 2.650122 1.072037 3.030887 3.851961 3.162980 24 H 2.652005 1.084562 2.415170 4.282009 3.852522 25 P 5.027680 5.344418 5.974558 4.271346 4.094584 26 O 6.122838 6.324583 6.749339 4.796394 4.500150 27 O 5.410667 6.274879 6.751965 4.953120 5.264066 28 O 5.073543 4.898225 6.035750 4.878322 4.345522 29 H 5.222166 6.132252 6.767586 5.229877 5.565391 16 17 18 19 20 16 H 0.000000 17 H 3.023419 0.000000 18 H 4.082837 2.264942 0.000000 19 H 3.586857 2.321376 1.755809 0.000000 20 O 5.677464 4.441991 2.210282 2.982348 0.000000 21 H 5.698272 4.571513 2.342352 3.497734 0.931429 22 H 3.021456 4.797593 5.747979 6.052677 7.312073 23 H 1.903669 4.046742 4.567533 4.698023 5.899883 24 H 3.426584 4.579623 4.844211 5.545990 6.108608 25 P 2.862770 4.063219 5.342655 3.956916 6.776456 26 O 4.005651 5.005613 6.582478 5.218788 8.133419 27 O 3.811277 4.089190 4.936117 3.272204 6.084828 28 O 2.523209 4.662564 5.569922 4.308245 6.752033 29 H 3.740204 4.089818 4.501203 2.790016 5.387496 21 22 23 24 25 21 H 0.000000 22 H 6.954246 0.000000 23 H 5.627805 1.756111 0.000000 24 H 5.598229 1.766196 1.744003 0.000000 25 P 7.165652 5.662632 4.720831 6.287002 0.000000 26 O 8.539981 6.453446 5.822434 7.343722 1.481749 27 O 6.652447 6.797719 5.628778 7.091034 1.610762 28 O 7.051822 5.190924 4.068487 5.778343 1.476653 29 H 5.978196 6.758898 5.404018 6.849088 2.146788 26 27 28 29 26 O 0.000000 27 O 2.493861 0.000000 28 O 2.602852 2.554786 0.000000 29 H 3.303620 0.948072 2.589359 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.217660 0.770909 0.227498 2 8 0 4.036357 0.591077 1.448769 3 8 0 2.893531 2.067251 -0.377806 4 8 0 1.870226 -0.150209 0.382462 5 8 0 -2.395933 0.122636 -0.502658 6 6 0 -1.006517 -3.128585 -0.085357 7 6 0 -2.091147 -2.190186 -0.579874 8 6 0 -1.498146 -0.873568 -0.123225 9 6 0 -0.104924 -1.082569 -0.851779 10 6 0 1.190219 -0.305065 -0.830060 11 8 0 0.170429 -2.510847 -0.554112 12 6 0 -0.907438 -3.290651 1.437190 13 1 0 -1.130749 -4.126482 -0.497018 14 1 0 -2.123487 -2.194459 -1.661511 15 1 0 -3.079796 -2.419196 -0.197233 16 1 0 -1.421261 -0.877875 0.938667 17 1 0 -0.382905 -1.077298 -1.893842 18 1 0 1.837540 -0.831884 -1.520531 19 1 0 0.985004 0.673725 -1.221882 20 8 0 3.857137 -0.098795 -1.001730 21 1 0 4.031886 -0.966686 -0.712271 22 1 0 -1.817165 -3.736750 1.832699 23 1 0 -0.739761 -2.353386 1.929818 24 1 0 -0.070958 -3.942196 1.665371 25 15 0 -2.586715 1.627188 0.189117 26 8 0 -3.963482 1.993286 -0.218391 27 8 0 -1.575801 2.610163 -0.589579 28 8 0 -2.183023 1.435879 1.596575 29 1 0 -0.720310 2.621254 -0.181102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4750897 0.2503867 0.1857576 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1682.8168486163 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 2.32D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.979861 -0.000109 0.010504 -0.199405 Ang= -23.04 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) = -1589.55599846 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 15 -0.010923612 0.003782449 -0.007705677 2 8 0.012589329 -0.002478287 0.002915728 3 8 -0.002323012 0.000825517 0.009319417 4 8 0.002534696 0.007921733 0.003708715 5 8 -0.006519872 -0.034486210 -0.006525924 6 6 -0.001241410 0.000155034 -0.001017603 7 6 -0.009776291 0.021233374 -0.005106031 8 6 0.010630919 -0.006738288 0.008991362 9 6 0.010252130 0.028597014 -0.012821946 10 6 0.002209971 0.007511827 0.006253171 11 8 -0.002838111 -0.012844360 0.015909504 12 6 0.009815047 0.002017335 -0.005571284 13 1 -0.000703016 -0.008247783 -0.006650354 14 1 0.004526503 0.002613500 -0.000809461 15 1 -0.002963077 -0.000415772 0.004745414 16 1 -0.011892755 -0.002769638 0.004512216 17 1 0.002004367 -0.010005044 0.002770489 18 1 0.004208705 -0.000107167 0.004478169 19 1 0.006007435 -0.006256149 0.003066670 20 8 -0.007108734 -0.022024679 0.000630428 21 1 -0.005027867 0.011864436 -0.015400006 22 1 -0.000429993 0.001938944 -0.000377404 23 1 -0.004620686 0.000356476 0.002163085 24 1 -0.000501337 0.000773108 -0.000880599 25 15 0.028705258 0.037960219 -0.000789166 26 8 -0.012845798 -0.007433184 -0.002705112 27 8 -0.003056164 -0.004032347 -0.006513901 28 8 -0.007778110 -0.010033691 0.005080576 29 1 -0.002934516 0.000321632 -0.001670476 ------------------------------------------------------------------- Cartesian Forces: Max 0.037960219 RMS 0.009990070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049660318 RMS 0.009370536 Search for a local minimum. Step number 3 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.11D-01 DEPred=-7.10D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0130D+00 Trust test= 1.57D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00256 0.00486 0.00640 Eigenvalues --- 0.01183 0.01937 0.02450 0.02771 0.03092 Eigenvalues --- 0.03453 0.03712 0.03771 0.04045 0.04248 Eigenvalues --- 0.04374 0.04662 0.05377 0.05533 0.05697 Eigenvalues --- 0.05880 0.05980 0.06148 0.07208 0.07262 Eigenvalues --- 0.07731 0.09354 0.11826 0.12064 0.14299 Eigenvalues --- 0.14889 0.15149 0.15396 0.15869 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16424 Eigenvalues --- 0.17180 0.17802 0.18727 0.19104 0.19893 Eigenvalues --- 0.20462 0.20950 0.22028 0.22492 0.22763 Eigenvalues --- 0.23775 0.24516 0.24998 0.25000 0.25815 Eigenvalues --- 0.26615 0.27394 0.31115 0.32510 0.33734 Eigenvalues --- 0.33760 0.33978 0.34338 0.34520 0.34596 Eigenvalues --- 0.34885 0.34936 0.35059 0.36026 0.38688 Eigenvalues --- 0.39361 0.42836 0.44113 0.47360 0.50133 Eigenvalues --- 0.55583 0.56632 0.61737 0.68119 1.18212 Eigenvalues --- 1.39487 RFO step: Lambda=-4.99197779D-02 EMin= 2.29998212D-03 Quartic linear search produced a step of -0.04948. Iteration 1 RMS(Cart)= 0.18756185 RMS(Int)= 0.01335894 Iteration 2 RMS(Cart)= 0.03066130 RMS(Int)= 0.00092378 Iteration 3 RMS(Cart)= 0.00048550 RMS(Int)= 0.00089002 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00089002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 -0.01294 -0.00605 -0.00684 -0.01290 2.78627 R2 2.77214 0.00592 0.00803 0.00285 0.01088 2.78303 R3 3.09826 0.01419 0.00108 0.02739 0.02848 3.12673 R4 3.09149 0.01220 -0.00457 0.02102 0.01645 3.10794 R5 2.64332 0.00943 0.00344 0.01666 0.02010 2.66342 R6 2.63372 -0.00915 0.01156 -0.03219 -0.02063 2.61309 R7 3.15003 -0.00873 0.00082 -0.01829 -0.01747 3.13255 R8 2.86689 0.00354 0.00479 0.00844 0.01293 2.87981 R9 2.66346 0.00322 0.00275 0.00170 0.00490 2.66836 R10 2.89950 0.00017 0.00278 -0.00299 -0.00022 2.89929 R11 2.05337 0.00269 0.00016 0.00587 0.00603 2.05941 R12 2.86196 0.00942 0.00207 0.02601 0.02761 2.88957 R13 2.04493 0.00155 0.00128 0.00234 0.00362 2.04855 R14 2.04954 0.00013 0.00072 -0.00038 0.00034 2.04987 R15 2.99719 -0.01738 0.00093 -0.04364 -0.04286 2.95433 R16 2.01195 0.00764 0.00208 0.01529 0.01737 2.02932 R17 2.85491 -0.00239 0.00895 -0.01564 -0.00669 2.84822 R18 2.80572 -0.01459 0.01249 -0.07462 -0.06159 2.74413 R19 2.03810 0.00690 0.00147 0.01447 0.01594 2.05404 R20 2.04694 -0.00323 0.00044 -0.00768 -0.00723 2.03971 R21 2.02973 0.00721 0.00089 0.01413 0.01501 2.04475 R22 2.05541 0.00146 0.00088 0.00249 0.00337 2.05878 R23 2.02586 0.00446 0.00312 0.00754 0.01066 2.03652 R24 2.04953 0.00106 0.00059 0.00184 0.00243 2.05196 R25 1.76014 0.01989 0.00629 0.03103 0.03732 1.79746 R26 2.80010 -0.01269 -0.00852 -0.00486 -0.01338 2.78671 R27 3.04390 0.00457 -0.00247 0.00820 0.00573 3.04963 R28 2.79047 0.00015 0.00465 -0.00256 0.00209 2.79256 R29 1.79160 0.00325 0.00347 0.00207 0.00554 1.79714 A1 2.17683 -0.00206 -0.00985 -0.00583 -0.01678 2.16006 A2 1.88399 -0.01203 0.00258 -0.04809 -0.04545 1.83854 A3 1.91656 -0.01400 -0.00290 -0.04018 -0.04162 1.87494 A4 1.93252 -0.00835 0.00055 -0.01871 -0.02111 1.91142 A5 1.81947 0.00825 0.00128 0.03672 0.03766 1.85713 A6 1.66453 0.04070 0.01152 0.11174 0.12311 1.78764 A7 1.96037 0.04966 -0.00110 0.15320 0.15210 2.11247 A8 2.22170 -0.01778 -0.00448 -0.02276 -0.02724 2.19446 A9 1.79004 -0.00495 0.00064 -0.00387 -0.00394 1.78611 A10 2.02079 0.00357 -0.00216 0.01855 0.01617 2.03696 A11 1.94209 0.00303 0.00071 0.01184 0.01299 1.95509 A12 1.89906 0.00242 -0.00075 0.01382 0.01336 1.91242 A13 1.95194 -0.00000 0.00091 -0.02452 -0.02344 1.92850 A14 1.86118 -0.00391 0.00060 -0.01649 -0.01613 1.84505 A15 1.73100 0.00300 0.00213 0.03304 0.03194 1.76293 A16 1.92276 -0.00650 0.00042 -0.04489 -0.04352 1.87924 A17 1.98898 0.00581 -0.00151 0.03910 0.03786 2.02684 A18 1.89285 -0.00416 -0.00054 -0.02959 -0.02918 1.86368 A19 2.01985 0.00092 -0.00110 0.00642 0.00435 2.02420 A20 1.90135 0.00025 0.00070 -0.00708 -0.00643 1.89493 A21 1.86198 0.01344 0.00190 0.04920 0.05256 1.91454 A22 2.13529 -0.01318 -0.00029 -0.06295 -0.06364 2.07166 A23 1.89752 0.00429 0.00011 0.02696 0.02467 1.92219 A24 1.66181 -0.00244 -0.00107 0.01726 0.01604 1.67785 A25 1.90233 0.00015 0.00108 -0.00006 0.00066 1.90299 A26 1.97597 -0.00030 -0.00135 -0.01886 -0.02070 1.95527 A27 2.31670 -0.01820 -0.01114 -0.03545 -0.04624 2.27046 A28 1.76969 0.01026 0.00130 0.03589 0.03554 1.80523 A29 1.78931 0.00536 0.00131 0.02439 0.02545 1.81476 A30 1.91050 0.00154 0.00659 -0.02574 -0.01852 1.89198 A31 1.80527 0.00403 0.00325 0.00482 0.00882 1.81410 A32 1.81957 -0.00003 -0.00020 0.00602 0.00548 1.82504 A33 2.07853 -0.02705 -0.00228 -0.07889 -0.08106 1.99747 A34 1.89218 0.01099 0.00002 0.03289 0.03111 1.92329 A35 1.88411 0.01188 -0.00154 0.05669 0.05539 1.93950 A36 1.82642 0.00409 0.00383 -0.01651 -0.01290 1.81352 A37 1.87543 0.00430 0.00050 0.01821 0.01979 1.89522 A38 1.90165 -0.00365 -0.00048 -0.01240 -0.01342 1.88823 A39 1.91074 0.00181 -0.00322 0.02934 0.02568 1.93642 A40 1.92852 0.00120 -0.00058 0.00673 0.00610 1.93462 A41 1.95384 0.00297 -0.00113 0.01593 0.01475 1.96859 A42 1.89867 -0.00038 0.00018 -0.00381 -0.00362 1.89505 A43 1.89896 -0.00131 0.00057 -0.00301 -0.00255 1.89641 A44 1.89884 -0.00114 0.00038 -0.00832 -0.00793 1.89091 A45 1.88379 -0.00150 0.00064 -0.00852 -0.00787 1.87592 A46 1.91260 -0.00234 0.00060 -0.01104 -0.01044 1.90216 A47 1.78771 0.01634 0.00003 0.05473 0.05329 1.84099 A48 1.85288 -0.02649 0.00799 -0.09032 -0.08219 1.77069 A49 1.82072 0.01874 0.00115 0.05188 0.05061 1.87133 A50 1.87487 0.00068 -0.00200 -0.00262 -0.00389 1.87097 A51 2.15095 0.00427 -0.01077 0.04189 0.02825 2.17920 A52 1.94794 -0.01534 0.00428 -0.06417 -0.05934 1.88860 A53 1.94461 -0.00164 -0.00111 -0.00356 -0.00467 1.93994 D1 -2.89262 -0.01303 -0.00159 -0.11458 -0.11405 -3.00668 D2 0.95228 0.00946 0.00921 -0.04204 -0.03414 0.91814 D3 -0.92308 -0.01507 0.00176 -0.12566 -0.12470 -1.04778 D4 0.84753 0.00109 0.00735 -0.01851 -0.01140 0.83613 D5 -3.06661 -0.00544 -0.00556 -0.02698 -0.03478 -3.10139 D6 -1.09453 0.00035 0.00020 -0.00369 -0.00100 -1.09553 D7 -3.10005 0.00009 0.00735 -0.09737 -0.08982 3.09331 D8 1.10002 0.00433 0.00384 -0.04760 -0.04264 1.05738 D9 -0.95754 -0.00382 0.00521 -0.08183 -0.07794 -1.03548 D10 2.70648 0.00063 0.01165 -0.15887 -0.14541 2.56106 D11 -1.69903 0.00089 0.01156 -0.13165 -0.12093 -1.81996 D12 0.65731 -0.00897 0.00923 -0.19906 -0.19081 0.46650 D13 -2.75518 -0.01143 0.00834 -0.09149 -0.08610 -2.84128 D14 1.56409 -0.00930 0.00740 -0.07837 -0.07110 1.49299 D15 -0.49565 0.01111 -0.00324 0.01020 0.01005 -0.48560 D16 -0.84103 0.00821 -0.00034 0.09181 0.09195 -0.74908 D17 1.14227 0.00279 0.00025 0.05920 0.05918 1.20145 D18 -2.99781 0.00235 0.00038 0.04383 0.04382 -2.95399 D19 1.22411 0.00970 -0.00191 0.11566 0.11421 1.33832 D20 -3.07578 0.00427 -0.00132 0.08305 0.08144 -2.99434 D21 -0.93267 0.00383 -0.00118 0.06768 0.06608 -0.86659 D22 -2.93051 0.00961 -0.00216 0.11719 0.11563 -2.81488 D23 -0.94720 0.00419 -0.00157 0.08457 0.08286 -0.86435 D24 1.19590 0.00375 -0.00144 0.06921 0.06749 1.26339 D25 0.34655 -0.00310 -0.00151 -0.04258 -0.04489 0.30166 D26 -1.80261 -0.00570 0.00099 -0.06879 -0.06825 -1.87086 D27 2.42915 -0.00242 0.00019 -0.04267 -0.04296 2.38619 D28 1.10602 0.00242 0.00016 0.00226 0.00265 1.10867 D29 -1.01349 0.00122 0.00059 -0.00951 -0.00876 -1.02224 D30 -3.09374 0.00151 0.00039 -0.00625 -0.00567 -3.09941 D31 3.10991 -0.00002 -0.00076 0.01802 0.01708 3.12699 D32 0.99040 -0.00122 -0.00033 0.00625 0.00567 0.99608 D33 -1.08985 -0.00093 -0.00053 0.00951 0.00877 -1.08109 D34 -1.06507 -0.00093 0.00025 -0.01305 -0.01275 -1.07783 D35 3.09860 -0.00213 0.00068 -0.02483 -0.02416 3.07444 D36 1.01835 -0.00184 0.00048 -0.02157 -0.02107 0.99728 D37 -3.13664 -0.01751 0.00056 -0.13208 -0.13161 3.01493 D38 0.94695 -0.00645 0.00073 -0.08696 -0.08688 0.86007 D39 -1.09065 -0.00512 0.00239 -0.07378 -0.07136 -1.16201 D40 1.14004 -0.01026 -0.00067 -0.08722 -0.08751 1.05252 D41 -1.05956 0.00080 -0.00050 -0.04210 -0.04278 -1.10234 D42 -3.09716 0.00213 0.00115 -0.02891 -0.02727 -3.12443 D43 -1.00192 -0.00797 -0.00041 -0.05914 -0.05966 -1.06159 D44 3.08167 0.00308 -0.00024 -0.01402 -0.01493 3.06673 D45 1.04407 0.00442 0.00142 -0.00084 0.00058 1.04465 D46 1.28528 -0.00455 -0.00350 0.03894 0.03629 1.32157 D47 -2.72081 -0.00684 -0.00212 0.00708 0.00545 -2.71536 D48 -0.84318 -0.00232 -0.00152 0.03100 0.03062 -0.81257 D49 -3.01668 0.00541 -0.00203 0.08903 0.08731 -2.92937 D50 -0.73958 0.00312 -0.00065 0.05716 0.05647 -0.68311 D51 1.13804 0.00764 -0.00005 0.08108 0.08163 1.21968 D52 -1.04005 0.00426 -0.00171 0.09235 0.09006 -0.95000 D53 1.23705 0.00197 -0.00032 0.06048 0.05921 1.29626 D54 3.11467 0.00649 0.00027 0.08440 0.08438 -3.08413 D55 1.05657 0.00025 -0.00087 0.00780 0.00678 1.06335 D56 -3.11010 0.00058 0.00070 -0.01315 -0.01158 -3.12168 D57 -1.09023 0.00028 0.00234 -0.02705 -0.02443 -1.11466 D58 -1.17263 0.00081 0.00094 0.02184 0.02165 -1.15098 D59 0.94388 0.00114 0.00250 0.00088 0.00329 0.94718 D60 2.96376 0.00083 0.00415 -0.01302 -0.00956 2.95420 D61 -3.10409 -0.00164 -0.00394 0.02279 0.01866 -3.08544 D62 -0.98758 -0.00131 -0.00238 0.00183 0.00030 -0.98728 D63 1.03229 -0.00162 -0.00073 -0.01207 -0.01255 1.01974 D64 0.25449 0.00190 0.00138 -0.00380 -0.00251 0.25198 D65 2.76177 -0.01231 -0.00724 -0.04121 -0.04877 2.71300 D66 -1.59943 -0.00714 -0.00040 -0.04321 -0.04369 -1.64312 D67 -1.55339 0.00262 -0.00028 -0.00091 -0.00212 -1.55552 D68 2.82715 -0.00464 -0.00293 -0.02251 -0.02550 2.80165 D69 0.41995 0.00262 0.00990 -0.02079 -0.00989 0.41007 Item Value Threshold Converged? Maximum Force 0.049660 0.000450 NO RMS Force 0.009371 0.000300 NO Maximum Displacement 0.858460 0.001800 NO RMS Displacement 0.201982 0.001200 NO Predicted change in Energy=-3.585968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.720400 -8.812817 3.136919 2 8 0 1.522146 -7.964464 3.001186 3 8 0 2.881005 -9.841839 4.178170 4 8 0 3.996566 -7.761419 3.197333 5 8 0 7.323697 -6.380902 5.384592 6 6 0 6.768959 -5.094167 2.059038 7 6 0 7.601273 -5.206264 3.330672 8 6 0 6.668055 -6.029957 4.218798 9 6 0 6.369667 -7.142131 3.161379 10 6 0 5.325678 -8.229223 3.164380 11 8 0 6.258053 -6.402797 1.916544 12 6 0 5.609796 -4.089285 2.079930 13 1 0 7.376775 -4.825702 1.195247 14 1 0 8.457268 -5.833559 3.109484 15 1 0 7.957116 -4.272436 3.752590 16 1 0 5.795874 -5.446331 4.446568 17 1 0 7.309321 -7.681714 3.075571 18 1 0 5.508723 -8.767227 2.246730 19 1 0 5.524899 -8.896467 3.992565 20 8 0 2.953654 -9.569975 1.695678 21 1 0 2.893187 -8.928638 0.995845 22 1 0 5.980471 -3.072377 2.204099 23 1 0 4.894565 -4.293143 2.859850 24 1 0 5.084001 -4.147903 1.131682 25 15 0 6.621945 -6.548942 6.876972 26 8 0 7.735811 -6.508366 7.842527 27 8 0 6.099202 -8.074484 6.815326 28 8 0 5.443456 -5.657929 6.909058 29 1 0 5.219436 -8.121542 6.457267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474428 0.000000 3 O 1.472714 2.599294 0.000000 4 O 1.654596 2.490473 2.556300 0.000000 5 O 5.670679 6.468871 5.759432 4.214230 0.000000 6 C 5.601876 6.054361 6.492096 4.011996 3.608703 7 C 6.071877 6.683712 6.669914 4.420465 2.382313 8 C 4.949622 5.630744 5.373439 3.343383 1.382789 9 C 4.013594 4.919385 4.526925 2.452838 2.536202 10 C 2.669983 3.816226 3.099150 1.409419 3.512508 11 O 4.451124 5.103339 5.324136 2.932678 3.628145 12 C 5.637162 5.707417 6.703790 4.163613 4.371472 13 H 6.430319 6.884033 7.366913 4.904344 4.469013 14 H 6.464394 7.255922 6.950045 4.860270 2.600132 15 H 6.958254 7.456843 7.547601 5.307284 2.740489 16 H 4.744149 5.166708 5.281003 3.187120 2.021771 17 H 4.726665 5.794556 5.048946 3.315950 2.650264 18 H 2.927330 4.135992 3.433679 2.049857 4.339915 19 H 2.933316 4.227706 2.813957 2.063136 3.391383 20 O 1.644649 2.516193 2.498390 2.571673 6.547942 21 H 2.151154 2.613575 3.310782 2.725141 6.736578 22 H 6.667148 6.666672 7.702549 5.187437 4.781854 23 H 5.023069 4.987162 6.048176 3.598505 4.078449 24 H 5.600804 5.545087 6.823137 4.301968 5.299978 25 P 5.859623 6.559983 5.667569 4.680006 1.657676 26 O 7.253109 8.010520 6.936044 6.093432 2.495501 27 O 5.048973 5.958961 4.520501 4.196303 2.532707 28 O 5.621156 5.997353 5.615070 4.505004 2.526260 29 H 4.212809 5.063509 3.690795 3.500324 2.934003 6 7 8 9 10 6 C 0.000000 7 C 1.523931 0.000000 8 C 2.355939 1.529096 0.000000 9 C 2.359820 2.300673 1.563362 0.000000 10 C 3.624006 3.787383 2.783980 1.507212 0.000000 11 O 1.412034 2.288162 2.368013 1.452132 2.400469 12 C 1.534237 2.603455 3.075855 3.326681 4.289037 13 H 1.089792 2.180657 3.330822 3.200904 4.434911 14 H 2.121444 1.084044 2.114340 2.464373 3.943232 15 H 2.226000 1.084745 2.228880 3.332368 4.788175 16 H 2.602156 2.135960 1.073872 2.203790 3.099932 17 H 2.832090 2.505627 2.108671 1.086952 2.059732 18 H 3.887775 4.270147 3.567317 2.053958 1.079368 19 H 4.443389 4.285678 3.094328 2.117120 1.082033 20 O 5.892490 6.581454 5.717922 4.439802 3.095351 21 H 5.554741 6.439996 5.747991 4.468451 3.332977 22 H 2.174946 2.906826 3.644045 4.198899 5.286203 23 H 2.190043 2.895122 2.829935 3.222356 3.971312 24 H 2.143475 3.506043 3.947359 3.839012 4.565900 25 P 5.034926 3.916391 2.708756 3.771094 4.276329 26 O 6.031874 4.697915 3.807937 4.917433 5.536709 27 O 5.652711 4.756650 3.353452 3.780709 3.735196 28 O 5.059395 4.202978 2.979186 4.135918 4.544011 29 H 5.559716 4.893627 3.388800 3.625624 3.296360 11 12 13 14 15 11 O 0.000000 12 C 2.408167 0.000000 13 H 2.063743 2.108835 0.000000 14 H 2.565869 3.494363 2.418169 0.000000 15 H 3.285774 2.888121 2.680093 1.760920 0.000000 16 H 2.743986 2.734443 3.668176 3.003458 2.555504 17 H 2.020925 4.096979 3.420084 2.175916 3.535699 18 H 2.502209 4.682007 4.486742 4.247902 5.335296 19 H 3.326526 5.174397 5.274994 4.331285 5.230194 20 O 4.582450 6.102516 6.505578 6.800692 7.571620 21 H 4.306957 5.654604 6.080822 6.708650 7.411020 22 H 3.354315 1.089458 2.457966 3.818163 2.783000 23 H 2.683200 1.077677 3.035768 3.889479 3.190083 24 H 2.660630 1.085849 2.391707 4.258176 3.890944 25 P 4.975904 5.485068 5.985091 4.251370 4.089856 26 O 6.108370 6.601471 6.866337 4.835034 4.666470 27 O 5.178594 6.208487 6.616046 4.931073 5.223769 28 O 5.113080 5.080236 6.089167 4.852903 4.266306 29 H 4.964975 5.964274 6.573090 5.189034 5.442957 16 17 18 19 20 16 H 0.000000 17 H 3.027722 0.000000 18 H 3.993757 2.259971 0.000000 19 H 3.490414 2.345350 1.750687 0.000000 20 O 5.714022 4.943831 2.734308 3.512920 0.000000 21 H 5.697327 5.038087 2.903755 3.988392 0.951176 22 H 3.270840 4.875581 5.714515 6.109515 7.186020 23 H 2.158674 4.166534 4.557471 4.782360 5.741723 24 H 3.630585 4.606362 4.770941 5.561286 5.852806 25 P 2.793745 4.025707 5.253493 3.877394 7.030562 26 O 4.052630 4.927729 6.432364 5.041167 8.368167 27 O 3.551086 3.950244 4.658393 2.995573 6.192072 28 O 2.496563 4.719405 5.604399 4.358978 6.977288 29 H 3.395871 3.999617 4.269569 2.601648 5.468496 21 22 23 24 25 21 H 0.000000 22 H 6.729560 0.000000 23 H 5.382178 1.760530 0.000000 24 H 5.260565 1.763658 1.744575 0.000000 25 P 7.358957 5.859499 4.920340 6.413939 0.000000 26 O 8.728446 6.832210 6.148736 7.592056 1.474666 27 O 6.698841 6.804306 5.603168 6.982298 1.613797 28 O 7.222707 5.395377 4.308133 5.982262 1.477758 29 H 5.990823 6.645500 5.263420 6.646051 2.148547 26 27 28 29 26 O 0.000000 27 O 2.487239 0.000000 28 O 2.617154 2.505699 0.000000 29 H 3.294453 0.951004 2.514694 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.141081 0.846863 0.226382 2 8 0 3.672159 0.616676 1.582446 3 8 0 2.918380 2.183968 -0.349326 4 8 0 1.738651 -0.027909 0.151183 5 8 0 -2.424031 0.037764 -0.502646 6 6 0 -0.779928 -3.143816 -0.058563 7 6 0 -2.014736 -2.305114 -0.365470 8 6 0 -1.479369 -0.894814 -0.115327 9 6 0 -0.183750 -1.052901 -0.975839 10 6 0 1.037130 -0.173345 -1.062563 11 8 0 0.247971 -2.409469 -0.689436 12 6 0 -0.433471 -3.344740 1.422477 13 1 0 -0.849910 -4.144803 -0.483741 14 1 0 -2.208786 -2.382115 -1.429221 15 1 0 -2.919000 -2.572150 0.170880 16 1 0 -1.257885 -0.784537 0.929654 17 1 0 -0.550815 -1.092907 -1.998154 18 1 0 1.658856 -0.664085 -1.795821 19 1 0 0.741602 0.788737 -1.459876 20 8 0 4.115860 0.043958 -0.827192 21 1 0 4.254996 -0.840898 -0.507185 22 1 0 -1.221201 -3.897344 1.933386 23 1 0 -0.271106 -2.415220 1.943071 24 1 0 0.485121 -3.920046 1.487918 25 15 0 -2.680822 1.510543 0.213504 26 8 0 -4.012787 1.945071 -0.246598 27 8 0 -1.591279 2.429302 -0.543540 28 8 0 -2.275559 1.385252 1.629072 29 1 0 -0.755933 2.415763 -0.089202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4779228 0.2522960 0.1884812 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1684.2192405702 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 2.44D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999770 -0.003959 -0.000395 -0.021094 Ang= -2.46 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) = -1589.58298070 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003935292 0.005734296 0.009623061 2 8 0.002170177 0.000064625 -0.001282047 3 8 0.002959689 0.000341170 -0.003020604 4 8 0.007059059 -0.007130598 -0.006185577 5 8 0.003569681 -0.013829987 -0.002701245 6 6 -0.003609802 0.001308126 0.002765038 7 6 -0.006333233 0.006187486 -0.002851401 8 6 -0.002218280 0.003612829 -0.003402106 9 6 0.016268236 0.012990744 -0.012053228 10 6 -0.015846332 0.005148533 0.009129586 11 8 -0.002864776 -0.001377045 0.005479688 12 6 0.005081169 0.000668457 -0.001668354 13 1 0.001932757 -0.007834558 -0.001020369 14 1 0.005284692 0.003577679 0.001435113 15 1 -0.004666497 0.000356550 0.002127830 16 1 -0.006889729 -0.002959524 0.002929117 17 1 0.000771401 -0.005769052 0.005428048 18 1 -0.002476973 -0.005241956 -0.003052756 19 1 -0.001360218 -0.000745177 0.001659508 20 8 0.009614519 0.005026904 -0.003975071 21 1 -0.002535349 -0.001682081 0.004132385 22 1 0.000299086 0.000007875 -0.000372017 23 1 -0.001072056 -0.001500311 0.002353473 24 1 -0.000428213 0.000378616 -0.000049312 25 15 0.005476633 0.007749176 0.000676340 26 8 -0.005106170 0.002722903 -0.004928304 27 8 -0.005086742 -0.009828197 -0.003292292 28 8 0.003239353 0.000629249 0.001158981 29 1 0.000703210 0.001393267 0.000956516 ------------------------------------------------------------------- Cartesian Forces: Max 0.016268236 RMS 0.005296924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019636990 RMS 0.004314850 Search for a local minimum. Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.70D-02 DEPred=-3.59D-02 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 1.4270D+00 1.8954D+00 Trust test= 7.52D-01 RLast= 6.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00270 0.00464 0.00625 Eigenvalues --- 0.01190 0.02092 0.02444 0.02847 0.03081 Eigenvalues --- 0.03435 0.03709 0.03764 0.04044 0.04328 Eigenvalues --- 0.04638 0.04891 0.05257 0.05552 0.05694 Eigenvalues --- 0.05776 0.06143 0.06370 0.06958 0.07390 Eigenvalues --- 0.08008 0.09128 0.11545 0.11641 0.14092 Eigenvalues --- 0.15107 0.15789 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16153 0.16384 0.17006 Eigenvalues --- 0.17670 0.18183 0.18581 0.18800 0.19697 Eigenvalues --- 0.20475 0.21490 0.21728 0.22287 0.22817 Eigenvalues --- 0.23845 0.24200 0.24988 0.25004 0.25848 Eigenvalues --- 0.26940 0.27483 0.31998 0.33373 0.33592 Eigenvalues --- 0.33766 0.33788 0.34270 0.34352 0.34523 Eigenvalues --- 0.34748 0.34927 0.35219 0.36111 0.38784 Eigenvalues --- 0.40564 0.42013 0.45014 0.47407 0.50786 Eigenvalues --- 0.55544 0.56903 0.61558 0.67759 1.18265 Eigenvalues --- 1.39470 RFO step: Lambda=-2.67576652D-02 EMin= 2.30014517D-03 Quartic linear search produced a step of 0.25062. Iteration 1 RMS(Cart)= 0.17266473 RMS(Int)= 0.01142128 Iteration 2 RMS(Cart)= 0.03381689 RMS(Int)= 0.00097827 Iteration 3 RMS(Cart)= 0.00069557 RMS(Int)= 0.00089847 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00089847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78627 -0.00161 -0.00323 -0.01334 -0.01657 2.76970 R2 2.78303 -0.00205 0.00273 0.01102 0.01375 2.79677 R3 3.12673 -0.01261 0.00714 -0.03201 -0.02487 3.10186 R4 3.10794 -0.00067 0.00412 -0.01230 -0.00818 3.09976 R5 2.66342 -0.01369 0.00504 -0.03121 -0.02618 2.63724 R6 2.61309 -0.00270 -0.00517 0.01156 0.00639 2.61948 R7 3.13255 -0.00483 -0.00438 -0.00903 -0.01341 3.11914 R8 2.87981 -0.00260 0.00324 0.00045 0.00258 2.88239 R9 2.66836 0.00003 0.00123 0.00317 0.00470 2.67306 R10 2.89929 -0.00322 -0.00005 -0.00725 -0.00730 2.89198 R11 2.05941 -0.00004 0.00151 -0.00051 0.00100 2.06041 R12 2.88957 -0.00057 0.00692 0.00228 0.00854 2.89812 R13 2.04855 0.00181 0.00091 0.00709 0.00800 2.05654 R14 2.04987 -0.00040 0.00008 0.00008 0.00016 2.05004 R15 2.95433 -0.01220 -0.01074 -0.04014 -0.05053 2.90380 R16 2.02932 0.00461 0.00435 0.01487 0.01923 2.04855 R17 2.84822 0.00193 -0.00168 0.02323 0.02156 2.86978 R18 2.74413 -0.00638 -0.01544 -0.00911 -0.02335 2.72078 R19 2.05404 0.00310 0.00399 0.00979 0.01378 2.06782 R20 2.03971 0.00479 -0.00181 0.01507 0.01326 2.05297 R21 2.04475 0.00148 0.00376 0.00471 0.00847 2.05321 R22 2.05878 0.00007 0.00084 0.00136 0.00221 2.06098 R23 2.03652 0.00270 0.00267 0.01243 0.01510 2.05161 R24 2.05196 0.00023 0.00061 0.00142 0.00203 2.05398 R25 1.79746 -0.00401 0.00935 -0.00192 0.00743 1.80489 R26 2.78671 -0.00701 -0.00335 -0.02281 -0.02617 2.76055 R27 3.04963 0.00948 0.00144 0.01214 0.01357 3.06321 R28 2.79256 -0.00218 0.00052 0.00547 0.00599 2.79855 R29 1.79714 -0.00108 0.00139 0.00437 0.00575 1.80289 A1 2.16006 0.00357 -0.00420 0.01731 0.01265 2.17271 A2 1.83854 0.00446 -0.01139 0.02661 0.01501 1.85356 A3 1.87494 0.00314 -0.01043 0.00950 -0.00072 1.87423 A4 1.91142 0.00118 -0.00529 0.00320 -0.00309 1.90832 A5 1.85713 0.00221 0.00944 0.00088 0.00988 1.86701 A6 1.78764 -0.01964 0.03086 -0.07823 -0.04764 1.74001 A7 2.11247 -0.01066 0.03812 -0.05925 -0.02113 2.09134 A8 2.19446 -0.00860 -0.00683 -0.04093 -0.04776 2.14670 A9 1.78611 0.00208 -0.00099 0.02446 0.02223 1.80833 A10 2.03696 -0.00337 0.00405 -0.02127 -0.01751 2.01944 A11 1.95509 0.00022 0.00326 -0.00158 0.00273 1.95782 A12 1.91242 -0.00043 0.00335 -0.00181 0.00232 1.91474 A13 1.92850 -0.00161 -0.00587 -0.02819 -0.03369 1.89481 A14 1.84505 0.00289 -0.00404 0.02509 0.02068 1.86573 A15 1.76293 -0.00263 0.00800 0.01244 0.01575 1.77868 A16 1.87924 -0.00099 -0.01091 -0.00265 -0.01234 1.86690 A17 2.02684 0.00350 0.00949 0.01033 0.02121 2.04805 A18 1.86368 -0.00003 -0.00731 0.00162 -0.00462 1.85906 A19 2.02420 0.00080 0.00109 -0.01188 -0.01000 2.01420 A20 1.89493 -0.00098 -0.00161 -0.00891 -0.01122 1.88371 A21 1.91454 0.00366 0.01317 0.02036 0.03571 1.95025 A22 2.07166 -0.00829 -0.01595 -0.06329 -0.08004 1.99162 A23 1.92219 0.00362 0.00618 0.02625 0.02838 1.95057 A24 1.67785 0.00217 0.00402 0.03634 0.04002 1.71787 A25 1.90299 0.00046 0.00016 0.01083 0.01094 1.91393 A26 1.95527 -0.00106 -0.00519 -0.02269 -0.02872 1.92655 A27 2.27046 -0.01482 -0.01159 -0.10505 -0.11625 2.15421 A28 1.80523 0.00339 0.00891 0.01883 0.02453 1.82976 A29 1.81476 0.00378 0.00638 0.02909 0.03494 1.84970 A30 1.89198 0.00464 -0.00464 0.01422 0.00749 1.89947 A31 1.81410 0.00392 0.00221 0.03105 0.03394 1.84803 A32 1.82504 0.00185 0.00137 0.04123 0.04095 1.86599 A33 1.99747 -0.00845 -0.02031 -0.03187 -0.05195 1.94552 A34 1.92329 0.00003 0.00780 -0.01595 -0.00823 1.91506 A35 1.93950 0.00126 0.01388 -0.00291 0.01137 1.95087 A36 1.81352 0.00598 -0.00323 0.03590 0.03221 1.84573 A37 1.89522 0.00342 0.00496 0.02266 0.02767 1.92290 A38 1.88823 -0.00176 -0.00336 -0.00439 -0.00857 1.87965 A39 1.93642 -0.00285 0.00644 -0.00152 0.00433 1.94075 A40 1.93462 -0.00016 0.00153 -0.00229 -0.00079 1.93383 A41 1.96859 -0.00192 0.00370 -0.01430 -0.01062 1.95797 A42 1.89505 0.00112 -0.00091 0.00728 0.00639 1.90143 A43 1.89641 0.00095 -0.00064 0.00595 0.00527 1.90169 A44 1.89091 -0.00030 -0.00199 0.00031 -0.00168 1.88923 A45 1.87592 0.00036 -0.00197 0.00368 0.00173 1.87766 A46 1.90216 -0.00361 -0.00262 -0.01862 -0.02124 1.88092 A47 1.84099 -0.00190 0.01335 -0.01459 -0.00168 1.83931 A48 1.77069 -0.00113 -0.02060 0.01886 -0.00184 1.76885 A49 1.87133 0.00009 0.01268 -0.00411 0.00776 1.87909 A50 1.87097 0.00529 -0.00098 0.02384 0.02298 1.89395 A51 2.17920 -0.00297 0.00708 -0.03358 -0.02728 2.15193 A52 1.88860 0.00070 -0.01487 0.01879 0.00389 1.89249 A53 1.93994 -0.00230 -0.00117 -0.01397 -0.01514 1.92480 D1 -3.00668 0.00243 -0.02858 -0.01820 -0.04624 -3.05292 D2 0.91814 -0.00655 -0.00856 -0.06372 -0.07241 0.84574 D3 -1.04778 -0.00016 -0.03125 -0.02872 -0.06038 -1.10817 D4 0.83613 -0.00494 -0.00286 -0.03257 -0.03545 0.80069 D5 -3.10139 0.00347 -0.00872 -0.00309 -0.01240 -3.11379 D6 -1.09553 -0.00276 -0.00025 -0.03262 -0.03225 -1.12778 D7 3.09331 -0.00047 -0.02251 -0.10130 -0.12357 2.96974 D8 1.05738 -0.00269 -0.01069 -0.11550 -0.12623 0.93115 D9 -1.03548 -0.00133 -0.01953 -0.09764 -0.11737 -1.15285 D10 2.56106 -0.00149 -0.03644 -0.20247 -0.23665 2.32441 D11 -1.81996 -0.00086 -0.03031 -0.17779 -0.20903 -2.02899 D12 0.46650 -0.00664 -0.04782 -0.24509 -0.29424 0.17226 D13 -2.84128 0.00050 -0.02158 -0.02328 -0.04561 -2.88689 D14 1.49299 -0.00420 -0.01782 -0.05158 -0.06938 1.42361 D15 -0.48560 -0.00453 0.00252 -0.07891 -0.07566 -0.56126 D16 -0.74908 0.00400 0.02305 0.08330 0.10679 -0.64230 D17 1.20145 0.00253 0.01483 0.08943 0.10403 1.30548 D18 -2.95399 0.00286 0.01098 0.08277 0.09403 -2.85996 D19 1.33832 0.00312 0.02862 0.08682 0.11563 1.45394 D20 -2.99434 0.00164 0.02041 0.09294 0.11287 -2.88146 D21 -0.86659 0.00197 0.01656 0.08628 0.10287 -0.76372 D22 -2.81488 0.00460 0.02898 0.10305 0.13232 -2.68256 D23 -0.86435 0.00312 0.02077 0.10918 0.12957 -0.73478 D24 1.26339 0.00345 0.01692 0.10252 0.11956 1.38296 D25 0.30166 -0.00189 -0.01125 -0.04090 -0.05372 0.24794 D26 -1.87086 0.00109 -0.01710 -0.02917 -0.04730 -1.91816 D27 2.38619 -0.00123 -0.01077 -0.04225 -0.05426 2.33193 D28 1.10867 -0.00005 0.00066 -0.00462 -0.00333 1.10535 D29 -1.02224 0.00020 -0.00219 -0.00047 -0.00206 -1.02430 D30 -3.09941 0.00018 -0.00142 -0.00109 -0.00188 -3.10129 D31 3.12699 0.00017 0.00428 0.01202 0.01572 -3.14047 D32 0.99608 0.00042 0.00142 0.01618 0.01699 1.01307 D33 -1.08109 0.00040 0.00220 0.01555 0.01716 -1.06392 D34 -1.07783 -0.00034 -0.00320 -0.00810 -0.01132 -1.08915 D35 3.07444 -0.00009 -0.00605 -0.00395 -0.01005 3.06440 D36 0.99728 -0.00010 -0.00528 -0.00457 -0.00987 0.98741 D37 3.01493 -0.00928 -0.03298 -0.12431 -0.15710 2.85784 D38 0.86007 -0.00239 -0.02177 -0.07884 -0.10087 0.75920 D39 -1.16201 -0.00230 -0.01788 -0.07290 -0.09056 -1.25257 D40 1.05252 -0.00711 -0.02193 -0.12701 -0.14836 0.90416 D41 -1.10234 -0.00022 -0.01072 -0.08154 -0.09214 -1.19448 D42 -3.12443 -0.00013 -0.00683 -0.07560 -0.08182 3.07694 D43 -1.06159 -0.00634 -0.01495 -0.10908 -0.12436 -1.18595 D44 3.06673 0.00055 -0.00374 -0.06361 -0.06814 2.99860 D45 1.04465 0.00063 0.00015 -0.05767 -0.05782 0.98683 D46 1.32157 -0.00108 0.00910 0.07895 0.08912 1.41068 D47 -2.71536 -0.00371 0.00137 0.02312 0.02622 -2.68914 D48 -0.81257 0.00074 0.00767 0.08419 0.09369 -0.71888 D49 -2.92937 0.00153 0.02188 0.10283 0.12439 -2.80498 D50 -0.68311 -0.00111 0.01415 0.04699 0.06149 -0.62162 D51 1.21968 0.00335 0.02046 0.10807 0.12896 1.34864 D52 -0.95000 0.00279 0.02257 0.12602 0.14692 -0.80308 D53 1.29626 0.00015 0.01484 0.07019 0.08402 1.38028 D54 -3.08413 0.00461 0.02115 0.13126 0.15149 -2.93265 D55 1.06335 -0.00097 0.00170 -0.01174 -0.00920 1.05415 D56 -3.12168 -0.00158 -0.00290 -0.02484 -0.02704 3.13447 D57 -1.11466 0.00080 -0.00612 -0.00263 -0.00754 -1.12220 D58 -1.15098 0.00282 0.00543 0.04822 0.05281 -1.09817 D59 0.94718 0.00222 0.00083 0.03512 0.03497 0.98215 D60 2.95420 0.00459 -0.00240 0.05732 0.05447 3.00867 D61 -3.08544 -0.00285 0.00468 -0.01771 -0.01327 -3.09871 D62 -0.98728 -0.00345 0.00008 -0.03081 -0.03111 -1.01839 D63 1.01974 -0.00107 -0.00315 -0.00860 -0.01161 1.00813 D64 0.25198 0.00206 -0.00063 -0.00483 -0.00529 0.24670 D65 2.71300 -0.01100 -0.01222 -0.11647 -0.13062 2.58238 D66 -1.64312 -0.00388 -0.01095 -0.05713 -0.06886 -1.71198 D67 -1.55552 -0.00063 -0.00053 -0.01546 -0.01632 -1.57184 D68 2.80165 0.00016 -0.00639 -0.01497 -0.02141 2.78023 D69 0.41007 -0.00078 -0.00248 -0.00501 -0.00711 0.40296 Item Value Threshold Converged? Maximum Force 0.019637 0.000450 NO RMS Force 0.004315 0.000300 NO Maximum Displacement 0.785874 0.001800 NO RMS Displacement 0.182738 0.001200 NO Predicted change in Energy=-1.750453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.799333 -8.681749 3.114388 2 8 0 1.642414 -7.783634 3.058819 3 8 0 2.922325 -9.833891 4.035153 4 8 0 4.119603 -7.718828 3.269221 5 8 0 7.376518 -6.545727 5.340351 6 6 0 6.716110 -5.144731 2.060958 7 6 0 7.477658 -5.129833 3.382456 8 6 0 6.669830 -6.124957 4.224550 9 6 0 6.472966 -7.214152 3.158666 10 6 0 5.396288 -8.281831 3.242519 11 8 0 6.319055 -6.495130 1.920816 12 6 0 5.486861 -4.235691 1.992932 13 1 0 7.352737 -4.880630 1.216116 14 1 0 8.444203 -5.594405 3.197222 15 1 0 7.654258 -4.164554 3.844960 16 1 0 5.716855 -5.684624 4.494918 17 1 0 7.424009 -7.751966 3.098297 18 1 0 5.511269 -8.887534 2.348019 19 1 0 5.571607 -8.924159 4.101118 20 8 0 3.050078 -9.252468 1.597133 21 1 0 2.997973 -8.512771 0.995166 22 1 0 5.773212 -3.188598 2.098112 23 1 0 4.754108 -4.479341 2.756071 24 1 0 5.007744 -4.361926 1.025507 25 15 0 6.718506 -6.600616 6.853104 26 8 0 7.851758 -6.743910 7.763708 27 8 0 5.918045 -8.009235 6.801822 28 8 0 5.729125 -5.503202 6.952871 29 1 0 5.026552 -7.871906 6.491028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.465661 0.000000 3 O 1.479989 2.606714 0.000000 4 O 1.641434 2.486953 2.548258 0.000000 5 O 5.519794 6.294263 5.688181 4.034010 0.000000 6 C 5.381576 5.805336 6.346532 3.850678 3.626754 7 C 5.880025 6.418526 6.580672 4.241727 2.418334 8 C 4.769738 5.420798 5.275970 3.155430 1.386169 9 C 3.956183 4.865030 4.498702 2.409406 2.454170 10 C 2.630690 3.791242 3.026161 1.395568 3.366937 11 O 4.312118 4.982596 5.211096 2.855385 3.579665 12 C 5.314876 5.338894 6.487478 3.953550 4.484672 13 H 6.227795 6.665641 7.218747 4.766944 4.447744 14 H 6.434525 7.146762 7.011883 4.818767 2.576425 15 H 6.671513 7.061022 7.387066 5.045605 2.825476 16 H 4.404607 4.803050 5.023664 2.862085 2.052008 17 H 4.717244 5.781817 5.047501 3.308990 2.546385 18 H 2.825645 4.085569 3.231818 2.037455 4.232879 19 H 2.952609 4.222054 2.801903 2.062326 3.232699 20 O 1.640323 2.505099 2.509645 2.508349 6.328997 21 H 2.135209 2.574461 3.315510 2.657015 6.474685 22 H 6.328624 6.253063 7.485960 4.962751 4.934877 23 H 4.648632 4.548917 5.801956 3.340688 4.222024 24 H 5.282176 5.212282 6.584022 4.134228 5.384975 25 P 5.802502 6.446925 5.727643 4.566061 1.650580 26 O 7.134311 7.859578 6.910095 5.922825 2.477456 27 O 4.876044 5.687002 4.467456 3.974669 2.530789 28 O 5.781072 6.088121 5.928412 4.590080 2.530016 29 H 4.125294 4.820814 3.782655 3.350527 2.933453 6 7 8 9 10 6 C 0.000000 7 C 1.525298 0.000000 8 C 2.375735 1.533617 0.000000 9 C 2.355118 2.324623 1.536623 0.000000 10 C 3.602695 3.779785 2.690428 1.518620 0.000000 11 O 1.414520 2.311446 2.359504 1.439775 2.406387 12 C 1.530371 2.587188 3.154182 3.347024 4.235673 13 H 1.090321 2.184201 3.326467 3.161142 4.416126 14 H 2.116508 1.088277 2.117849 2.551635 4.063754 15 H 2.241324 1.084832 2.226290 3.341631 4.734272 16 H 2.685918 2.155410 1.084046 2.167194 2.901164 17 H 2.893936 2.638031 2.117638 1.094245 2.100764 18 H 3.942413 4.365439 3.534893 2.093375 1.086383 19 H 4.444796 4.306555 3.009462 2.150532 1.086514 20 O 5.525253 6.307691 5.457770 4.278934 3.025579 21 H 5.128757 6.100082 5.441793 4.294499 3.294821 22 H 2.171841 2.884973 3.734684 4.221316 5.233810 23 H 2.185264 2.869359 2.921382 3.255111 3.886896 24 H 2.145567 3.499338 4.013065 3.851290 4.520151 25 P 5.008419 3.845116 2.671688 3.753077 4.196554 26 O 6.030623 4.684076 3.782286 4.829970 5.369887 27 O 5.596255 4.734492 3.279941 3.769971 3.607655 28 O 5.003344 3.993074 2.952159 4.228078 4.647394 29 H 5.469699 4.815610 3.299866 3.691801 3.295080 11 12 13 14 15 11 O 0.000000 12 C 2.408903 0.000000 13 H 2.042476 2.121528 0.000000 14 H 2.637569 3.470200 2.371825 0.000000 15 H 3.304040 2.851785 2.741259 1.757284 0.000000 16 H 2.765061 2.900386 3.751407 3.021685 2.546878 17 H 2.046222 4.163961 3.433985 2.388651 3.671518 18 H 2.560980 4.665440 4.552745 4.490873 5.398127 19 H 3.348518 5.141339 5.276910 4.489554 5.201624 20 O 4.288810 5.591299 6.145812 6.711057 7.220669 21 H 3.994658 5.048120 5.674965 6.559522 6.979205 22 H 3.355969 1.090625 2.477052 3.759008 2.746326 23 H 2.685165 1.085668 3.047189 3.880048 3.113782 24 H 2.659262 1.086922 2.409228 4.247894 3.871990 25 P 4.949560 5.543564 5.927582 4.166048 3.982331 26 O 6.045697 6.722035 6.825818 4.746066 4.695601 27 O 5.126162 6.127886 6.560992 5.020559 5.151605 28 O 5.162704 5.125063 5.994503 4.635176 3.893228 29 H 4.944988 5.802311 6.494887 5.264646 5.258419 16 17 18 19 20 16 H 0.000000 17 H 3.023050 0.000000 18 H 3.861357 2.347553 0.000000 19 H 3.266613 2.410618 1.754519 0.000000 20 O 5.313979 4.861715 2.598936 3.568730 0.000000 21 H 5.257281 4.959010 2.878770 4.054598 0.955108 22 H 3.460924 4.954779 5.710424 6.078596 6.666105 23 H 2.324473 4.237401 4.491321 4.715280 5.199000 24 H 3.780103 4.650502 4.741699 5.530940 5.298737 25 P 2.720917 3.990227 5.194536 3.779901 6.936491 26 O 4.045354 4.792202 6.277157 4.833957 8.208266 27 O 3.281173 4.006271 4.557767 2.872439 6.071215 28 O 2.464670 4.773606 5.718901 4.456485 7.065283 29 H 3.040588 4.156057 4.293131 2.667582 5.455512 21 22 23 24 25 21 H 0.000000 22 H 6.104528 0.000000 23 H 4.738498 1.771298 0.000000 24 H 4.611899 1.764404 1.752989 0.000000 25 P 7.198204 5.928355 5.014413 6.472969 0.000000 26 O 8.514767 7.004254 6.308734 7.691919 1.460819 27 O 6.519020 6.736794 5.493905 6.891830 1.620979 28 O 7.211862 5.378477 4.428552 6.079189 1.480928 29 H 5.893246 6.464409 5.053081 6.495555 2.147087 26 27 28 29 26 O 0.000000 27 O 2.503102 0.000000 28 O 2.588897 2.517680 0.000000 29 H 3.297556 0.954050 2.513497 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.014734 0.968407 0.233694 2 8 0 3.492199 0.781386 1.606724 3 8 0 2.836951 2.284367 -0.419765 4 8 0 1.621860 0.108515 0.112063 5 8 0 -2.347436 -0.049848 -0.589970 6 6 0 -0.481699 -3.112723 -0.050373 7 6 0 -1.808394 -2.370228 -0.173306 8 6 0 -1.355986 -0.905349 -0.135424 9 6 0 -0.145620 -1.019103 -1.075257 10 6 0 0.976944 0.002642 -1.121016 11 8 0 0.416583 -2.315078 -0.797180 12 6 0 0.049050 -3.292216 1.373749 13 1 0 -0.522021 -4.104766 -0.500957 14 1 0 -2.182385 -2.552624 -1.178895 15 1 0 -2.593412 -2.633165 0.527745 16 1 0 -1.032791 -0.649263 0.867133 17 1 0 -0.554515 -1.060415 -2.089392 18 1 0 1.675301 -0.359815 -1.870116 19 1 0 0.596727 0.962087 -1.460739 20 8 0 3.978426 0.073354 -0.746528 21 1 0 4.080423 -0.788274 -0.347248 22 1 0 -0.630453 -3.906430 1.965761 23 1 0 0.196887 -2.342637 1.878841 24 1 0 1.011924 -3.794635 1.330766 25 15 0 -2.776304 1.331824 0.204679 26 8 0 -4.051299 1.736629 -0.382274 27 8 0 -1.628258 2.359153 -0.299465 28 8 0 -2.587728 1.093565 1.654100 29 1 0 -0.878287 2.331974 0.289615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4941794 0.2595295 0.1956847 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1701.1132579371 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 2.23D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.004882 0.000404 -0.030139 Ang= -3.50 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) = -1589.59895631 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.007025396 -0.011437345 0.010179573 2 8 -0.007602007 0.006687215 0.001153863 3 8 -0.001041173 0.008137367 -0.008131269 4 8 -0.001290914 0.000328265 0.001659835 5 8 0.000015656 -0.004063524 -0.003973706 6 6 -0.005927576 0.001085354 0.001502892 7 6 0.002101542 -0.005009679 -0.000654901 8 6 -0.006982965 0.004684255 -0.004472865 9 6 0.008639319 -0.001692650 -0.010112972 10 6 0.000833940 0.002340844 -0.000587735 11 8 0.000905425 -0.000261911 0.005715423 12 6 0.000254698 -0.000148809 0.000309582 13 1 0.001912889 -0.003110269 0.001482182 14 1 0.002243153 0.003114498 0.003504871 15 1 -0.005580598 0.000430051 -0.000815397 16 1 0.002231749 -0.002513438 0.002805256 17 1 -0.002551306 -0.000429029 0.002355771 18 1 -0.000664761 -0.001399150 0.001001831 19 1 -0.000799810 0.003774474 -0.000137512 20 8 0.003738661 0.004090100 -0.008934078 21 1 -0.001200019 -0.006120571 0.005696855 22 1 -0.000105515 -0.001029335 -0.000011754 23 1 0.002501509 -0.000095582 -0.001089138 24 1 -0.000575719 0.000325473 0.000678428 25 15 -0.005129082 0.012061312 -0.004152536 26 8 0.009317050 -0.002986843 0.007488195 27 8 -0.007693245 -0.002101618 -0.002520807 28 8 0.000896103 -0.003659247 -0.001300422 29 1 0.004527599 -0.001000207 0.001360538 ------------------------------------------------------------------- Cartesian Forces: Max 0.012061312 RMS 0.004423970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012188600 RMS 0.002552853 Search for a local minimum. Step number 5 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-02 DEPred=-1.75D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-01 DXNew= 2.4000D+00 2.4673D+00 Trust test= 9.13D-01 RLast= 8.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00295 0.00442 0.00708 Eigenvalues --- 0.01180 0.02290 0.02460 0.02705 0.03184 Eigenvalues --- 0.03660 0.03721 0.03750 0.04041 0.04324 Eigenvalues --- 0.05031 0.05217 0.05324 0.05503 0.05611 Eigenvalues --- 0.05681 0.06049 0.06432 0.06713 0.07515 Eigenvalues --- 0.08141 0.08465 0.11333 0.11530 0.13937 Eigenvalues --- 0.15229 0.15739 0.15998 0.16000 0.16000 Eigenvalues --- 0.16012 0.16067 0.16273 0.16426 0.16607 Eigenvalues --- 0.17520 0.18198 0.18268 0.18597 0.19581 Eigenvalues --- 0.20241 0.21345 0.21615 0.22123 0.23381 Eigenvalues --- 0.23986 0.24071 0.25000 0.25007 0.25894 Eigenvalues --- 0.27374 0.27571 0.32218 0.33426 0.33713 Eigenvalues --- 0.33772 0.33874 0.34343 0.34439 0.34524 Eigenvalues --- 0.34872 0.34957 0.35284 0.36152 0.38763 Eigenvalues --- 0.40927 0.42809 0.45466 0.47840 0.51651 Eigenvalues --- 0.55548 0.57021 0.59001 0.65758 1.19276 Eigenvalues --- 1.40109 RFO step: Lambda=-9.72136825D-03 EMin= 2.29967516D-03 Quartic linear search produced a step of 0.60688. Iteration 1 RMS(Cart)= 0.22049021 RMS(Int)= 0.01129707 Iteration 2 RMS(Cart)= 0.02155765 RMS(Int)= 0.00106176 Iteration 3 RMS(Cart)= 0.00014638 RMS(Int)= 0.00105914 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00105914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76970 0.01005 -0.01005 0.01877 0.00872 2.77841 R2 2.79677 -0.01148 0.00834 -0.03569 -0.02735 2.76942 R3 3.10186 -0.00153 -0.01510 0.00428 -0.01082 3.09104 R4 3.09976 0.00409 -0.00496 0.01524 0.01028 3.11004 R5 2.63724 0.00105 -0.01589 0.01294 -0.00294 2.63430 R6 2.61948 -0.00098 0.00388 -0.00897 -0.00509 2.61439 R7 3.11914 -0.00004 -0.00814 0.00321 -0.00493 3.11422 R8 2.88239 -0.00166 0.00157 -0.00923 -0.00900 2.87340 R9 2.67306 -0.00191 0.00285 -0.01240 -0.00957 2.66348 R10 2.89198 -0.00222 -0.00443 -0.00930 -0.01373 2.87825 R11 2.06041 -0.00078 0.00061 -0.00316 -0.00255 2.05786 R12 2.89812 -0.00468 0.00518 -0.02365 -0.01927 2.87884 R13 2.05654 0.00007 0.00485 -0.00247 0.00238 2.05893 R14 2.05004 -0.00087 0.00010 -0.00370 -0.00360 2.04643 R15 2.90380 -0.00286 -0.03067 0.00642 -0.02333 2.88047 R16 2.04855 -0.00228 0.01167 -0.01519 -0.00352 2.04503 R17 2.86978 -0.00369 0.01308 -0.02890 -0.01582 2.85395 R18 2.72078 -0.00653 -0.01417 -0.03848 -0.05130 2.66948 R19 2.06782 -0.00214 0.00836 -0.01285 -0.00448 2.06334 R20 2.05297 -0.00012 0.00804 -0.00551 0.00254 2.05550 R21 2.05321 -0.00247 0.00514 -0.01193 -0.00680 2.04642 R22 2.06098 -0.00102 0.00134 -0.00490 -0.00356 2.05742 R23 2.05161 -0.00243 0.00916 -0.01550 -0.00634 2.04527 R24 2.05398 -0.00039 0.00123 -0.00222 -0.00099 2.05299 R25 1.80489 -0.00827 0.00451 -0.02813 -0.02362 1.78127 R26 2.76055 0.01219 -0.01588 0.02307 0.00719 2.76774 R27 3.06321 0.00430 0.00824 0.00759 0.01583 3.07903 R28 2.79855 -0.00340 0.00364 -0.01108 -0.00745 2.79110 R29 1.80289 -0.00482 0.00349 -0.01651 -0.01301 1.78988 A1 2.17271 -0.00020 0.00768 -0.00932 -0.00174 2.17096 A2 1.85356 -0.00011 0.00911 -0.00738 0.00168 1.85524 A3 1.87423 0.00266 -0.00043 0.01443 0.01399 1.88822 A4 1.90832 0.00103 -0.00188 0.00655 0.00455 1.91287 A5 1.86701 -0.00106 0.00600 -0.00926 -0.00342 1.86359 A6 1.74001 -0.00299 -0.02891 0.00955 -0.01942 1.72058 A7 2.09134 -0.00018 -0.01282 0.01601 0.00319 2.09453 A8 2.14670 0.00064 -0.02898 0.02014 -0.00884 2.13785 A9 1.80833 0.00126 0.01349 0.00644 0.01871 1.82704 A10 2.01944 -0.00147 -0.01063 -0.00294 -0.01380 2.00564 A11 1.95782 -0.00092 0.00166 -0.01919 -0.01640 1.94143 A12 1.91474 -0.00051 0.00141 -0.00502 -0.00291 1.91183 A13 1.89481 -0.00056 -0.02044 0.00243 -0.01749 1.87731 A14 1.86573 0.00213 0.01255 0.01786 0.03001 1.89574 A15 1.77868 -0.00174 0.00956 -0.00336 0.00082 1.77951 A16 1.86690 0.00175 -0.00749 0.04881 0.04272 1.90962 A17 2.04805 -0.00020 0.01287 -0.03939 -0.02560 2.02245 A18 1.85906 0.00041 -0.00280 0.01561 0.01336 1.87242 A19 2.01420 0.00033 -0.00607 -0.01976 -0.02457 1.98963 A20 1.88371 -0.00038 -0.00681 0.00711 -0.00014 1.88357 A21 1.95025 -0.00090 0.02167 -0.02527 -0.00137 1.94888 A22 1.99162 -0.00072 -0.04857 0.00662 -0.04276 1.94886 A23 1.95057 0.00053 0.01722 -0.00767 0.00689 1.95746 A24 1.71787 0.00077 0.02429 0.02153 0.04512 1.76299 A25 1.91393 0.00067 0.00664 -0.00527 0.00113 1.91506 A26 1.92655 -0.00031 -0.01743 0.01271 -0.00517 1.92138 A27 2.15421 -0.00728 -0.07055 -0.03876 -0.10973 2.04447 A28 1.82976 0.00095 0.01489 0.00287 0.01209 1.84185 A29 1.84970 0.00180 0.02121 0.01255 0.03412 1.88382 A30 1.89947 0.00199 0.00455 -0.01653 -0.01642 1.88306 A31 1.84803 0.00277 0.02059 0.02768 0.04990 1.89793 A32 1.86599 0.00058 0.02485 0.02057 0.04346 1.90946 A33 1.94552 -0.00241 -0.03153 -0.00452 -0.03620 1.90932 A34 1.91506 0.00106 -0.00500 0.02280 0.01844 1.93350 A35 1.95087 -0.00024 0.00690 -0.02198 -0.01554 1.93533 A36 1.84573 0.00201 0.01955 0.01395 0.03338 1.87911 A37 1.92290 -0.00034 0.01680 -0.02033 -0.00440 1.91849 A38 1.87965 0.00013 -0.00520 0.01319 0.00752 1.88717 A39 1.94075 -0.00115 0.00263 0.00943 0.01182 1.95257 A40 1.93383 -0.00012 -0.00048 -0.00097 -0.00156 1.93227 A41 1.95797 -0.00199 -0.00644 -0.01521 -0.02167 1.93631 A42 1.90143 0.00159 0.00388 0.01404 0.01794 1.91937 A43 1.90169 0.00066 0.00320 -0.00179 0.00127 1.90295 A44 1.88923 -0.00025 -0.00102 0.00355 0.00246 1.89169 A45 1.87766 0.00017 0.00105 0.00109 0.00226 1.87992 A46 1.88092 -0.00152 -0.01289 -0.00558 -0.01847 1.86245 A47 1.83931 0.00156 -0.00102 0.01493 0.01380 1.85312 A48 1.76885 -0.00244 -0.00111 -0.01883 -0.02000 1.74885 A49 1.87909 0.00017 0.00471 0.00178 0.00624 1.88533 A50 1.89395 -0.00022 0.01395 -0.01180 0.00218 1.89614 A51 2.15193 0.00229 -0.01655 0.02666 0.00995 2.16188 A52 1.89249 -0.00216 0.00236 -0.02004 -0.01773 1.87476 A53 1.92480 0.00050 -0.00919 0.00927 0.00008 1.92488 D1 -3.05292 -0.00170 -0.02806 -0.03930 -0.06729 -3.12020 D2 0.84574 -0.00217 -0.04394 -0.02612 -0.07000 0.77573 D3 -1.10817 0.00001 -0.03664 -0.02225 -0.05902 -1.16718 D4 0.80069 -0.00136 -0.02151 -0.01153 -0.03305 0.76764 D5 -3.11379 -0.00041 -0.00753 -0.01970 -0.02724 -3.14104 D6 -1.12778 -0.00085 -0.01957 -0.01161 -0.03114 -1.15892 D7 2.96974 -0.00037 -0.07499 -0.05499 -0.13020 2.83954 D8 0.93115 -0.00205 -0.07661 -0.08363 -0.16045 0.77070 D9 -1.15285 -0.00277 -0.07123 -0.10120 -0.17199 -1.32484 D10 2.32441 -0.00184 -0.14362 -0.04975 -0.19206 2.13235 D11 -2.02899 -0.00188 -0.12686 -0.03485 -0.16244 -2.19143 D12 0.17226 -0.00244 -0.17857 -0.01851 -0.19764 -0.02539 D13 -2.88689 -0.00266 -0.02768 -0.01447 -0.04231 -2.92920 D14 1.42361 -0.00200 -0.04210 0.00062 -0.04145 1.38217 D15 -0.56126 0.00140 -0.04592 0.03042 -0.01538 -0.57664 D16 -0.64230 0.00060 0.06481 0.00604 0.07125 -0.57105 D17 1.30548 0.00095 0.06314 0.03882 0.10209 1.40757 D18 -2.85996 0.00171 0.05706 0.06029 0.11795 -2.74202 D19 1.45394 0.00002 0.07017 0.00265 0.07279 1.52673 D20 -2.88146 0.00037 0.06850 0.03543 0.10362 -2.77784 D21 -0.76372 0.00112 0.06243 0.05690 0.11948 -0.64424 D22 -2.68256 0.00098 0.08030 0.00862 0.08906 -2.59350 D23 -0.73478 0.00133 0.07863 0.04140 0.11990 -0.61489 D24 1.38296 0.00208 0.07256 0.06287 0.13576 1.51871 D25 0.24794 -0.00065 -0.03260 0.03441 0.00016 0.24810 D26 -1.91816 0.00063 -0.02871 0.03675 0.00700 -1.91116 D27 2.33193 -0.00131 -0.03293 0.01676 -0.01733 2.31460 D28 1.10535 -0.00057 -0.00202 0.00056 -0.00079 1.10456 D29 -1.02430 0.00007 -0.00125 0.01425 0.01359 -1.01071 D30 -3.10129 0.00005 -0.00114 0.01310 0.01266 -3.08863 D31 -3.14047 -0.00027 0.00954 0.00332 0.01220 -3.12828 D32 1.01307 0.00037 0.01031 0.01701 0.02658 1.03964 D33 -1.06392 0.00035 0.01042 0.01585 0.02564 -1.03828 D34 -1.08915 -0.00002 -0.00687 0.01358 0.00675 -1.08239 D35 3.06440 0.00062 -0.00610 0.02728 0.02113 3.08553 D36 0.98741 0.00060 -0.00599 0.02612 0.02020 1.00761 D37 2.85784 -0.00148 -0.09534 -0.03106 -0.12586 2.73198 D38 0.75920 -0.00070 -0.06122 -0.04025 -0.10086 0.65834 D39 -1.25257 -0.00094 -0.05496 -0.06265 -0.11712 -1.36969 D40 0.90416 -0.00284 -0.09004 -0.08876 -0.17831 0.72585 D41 -1.19448 -0.00206 -0.05592 -0.09796 -0.15331 -1.34779 D42 3.07694 -0.00230 -0.04966 -0.12035 -0.16957 2.90737 D43 -1.18595 -0.00286 -0.07547 -0.09683 -0.17250 -1.35845 D44 2.99860 -0.00209 -0.04135 -0.10602 -0.14750 2.85110 D45 0.98683 -0.00232 -0.03509 -0.12842 -0.16376 0.82306 D46 1.41068 0.00170 0.05408 0.12050 0.17503 1.58571 D47 -2.68914 -0.00025 0.01591 0.06911 0.08693 -2.60221 D48 -0.71888 0.00153 0.05686 0.09843 0.15688 -0.56200 D49 -2.80498 0.00080 0.07549 0.10634 0.18116 -2.62382 D50 -0.62162 -0.00114 0.03732 0.05495 0.09306 -0.52856 D51 1.34864 0.00064 0.07827 0.08427 0.16301 1.51165 D52 -0.80308 0.00181 0.08916 0.11497 0.20261 -0.60047 D53 1.38028 -0.00013 0.05099 0.06358 0.11451 1.49479 D54 -2.93265 0.00165 0.09193 0.09290 0.18446 -2.74818 D55 1.05415 -0.00203 -0.00558 -0.04659 -0.04977 1.00438 D56 3.13447 -0.00083 -0.01641 -0.01310 -0.02772 3.10675 D57 -1.12220 0.00026 -0.00458 -0.00002 -0.00237 -1.12457 D58 -1.09817 0.00070 0.03205 -0.00138 0.02923 -1.06894 D59 0.98215 0.00190 0.02122 0.03210 0.05128 1.03343 D60 3.00867 0.00299 0.03306 0.04519 0.07663 3.08529 D61 -3.09871 -0.00230 -0.00805 -0.03139 -0.03963 -3.13834 D62 -1.01839 -0.00110 -0.01888 0.00209 -0.01758 -1.03597 D63 1.00813 -0.00001 -0.00705 0.01517 0.00777 1.01589 D64 0.24670 0.00061 -0.00321 -0.06163 -0.06410 0.18260 D65 2.58238 -0.00653 -0.07927 -0.12004 -0.20137 2.38101 D66 -1.71198 -0.00206 -0.04179 -0.08542 -0.12818 -1.84016 D67 -1.57184 0.00090 -0.00991 0.01734 0.00731 -1.56453 D68 2.78023 0.00031 -0.01299 0.01298 -0.00004 2.78020 D69 0.40296 -0.00079 -0.00431 0.00365 -0.00051 0.40245 Item Value Threshold Converged? Maximum Force 0.012189 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.929227 0.001800 NO RMS Displacement 0.228664 0.001200 NO Predicted change in Energy=-8.411914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.839938 -8.441113 2.977976 2 8 0 1.762398 -7.441398 3.012309 3 8 0 2.826187 -9.699032 3.729766 4 8 0 4.227098 -7.631695 3.288096 5 8 0 7.438846 -6.611146 5.312998 6 6 0 6.646495 -5.254849 2.084065 7 6 0 7.301521 -5.097572 3.447236 8 6 0 6.654563 -6.225919 4.240383 9 6 0 6.575019 -7.318460 3.180455 10 6 0 5.443779 -8.312015 3.298750 11 8 0 6.430765 -6.641153 1.949213 12 6 0 5.325476 -4.515180 1.917787 13 1 0 7.319798 -4.947837 1.285149 14 1 0 8.363823 -5.326002 3.367085 15 1 0 7.204206 -4.122750 3.908734 16 1 0 5.659114 -5.932588 4.547234 17 1 0 7.521761 -7.862361 3.186517 18 1 0 5.512667 -8.992844 2.453248 19 1 0 5.554524 -8.890812 4.207288 20 8 0 3.129254 -8.830716 1.405383 21 1 0 3.138397 -8.021046 0.922831 22 1 0 5.472565 -3.439973 2.005244 23 1 0 4.606925 -4.834732 2.661408 24 1 0 4.903476 -4.724808 0.938895 25 15 0 6.892312 -6.575198 6.867289 26 8 0 8.069805 -6.760979 7.718240 27 8 0 6.009002 -7.944078 6.894329 28 8 0 5.954561 -5.441358 6.995805 29 1 0 5.116723 -7.764387 6.632285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.470273 0.000000 3 O 1.465516 2.596788 0.000000 4 O 1.635709 2.487372 2.536042 0.000000 5 O 5.472757 6.180984 5.772200 3.931549 0.000000 6 C 5.043930 5.431118 6.087188 3.598968 3.590734 7 C 5.595105 6.030304 6.425098 3.987378 2.406415 8 C 4.588259 5.188336 5.194199 2.962371 1.383476 9 C 3.905403 4.817127 4.474663 2.371167 2.407121 10 C 2.626700 3.793757 2.993557 1.394010 3.306123 11 O 4.146354 4.854299 5.051136 2.762233 3.511720 12 C 4.766010 4.738803 6.033410 3.577268 4.515182 13 H 5.927713 6.331321 6.981587 4.558474 4.359396 14 H 6.353631 6.941152 7.065433 4.736555 2.508736 15 H 6.209783 6.436636 7.091827 4.643389 2.866902 16 H 4.086933 4.451617 4.783287 2.554029 2.052873 17 H 4.722066 5.777355 5.071183 3.304290 2.468671 18 H 2.779069 4.096835 3.057020 2.049972 4.190564 19 H 3.013705 4.231903 2.885320 2.047523 3.157554 20 O 1.645764 2.526006 2.499716 2.487472 6.226438 21 H 2.118763 2.568129 3.285118 2.632744 6.305177 22 H 5.734836 5.548957 7.010929 4.557130 4.986365 23 H 4.028454 3.874168 5.289030 2.891368 4.266891 24 H 4.714548 4.641689 6.070173 3.798187 5.396216 25 P 5.918626 6.475122 6.011303 4.585867 1.647972 26 O 7.255651 7.898870 7.213572 5.928805 2.491133 27 O 5.062394 5.775502 4.819195 4.034561 2.514313 28 O 5.902742 6.119039 6.211403 4.639915 2.530483 29 H 4.358404 4.945711 4.173012 3.463040 2.909079 6 7 8 9 10 6 C 0.000000 7 C 1.520537 0.000000 8 C 2.364899 1.523419 0.000000 9 C 2.337877 2.351876 1.524277 0.000000 10 C 3.502606 3.715629 2.589299 1.510248 0.000000 11 O 1.409454 2.320546 2.339222 1.412626 2.363720 12 C 1.523106 2.565765 3.176090 3.318745 4.041907 13 H 1.088972 2.167343 3.287771 3.125178 4.346462 14 H 2.144859 1.089537 2.119922 2.684128 4.177033 15 H 2.218583 1.082925 2.198958 3.337488 4.584880 16 H 2.738878 2.145868 1.082183 2.151187 2.695692 17 H 2.963209 2.785774 2.130870 1.091873 2.129036 18 H 3.923579 4.400132 3.486209 2.112104 1.087725 19 H 4.349794 4.244803 2.883199 2.137308 1.082918 20 O 5.061464 5.959307 5.220152 4.160660 3.034949 21 H 4.615957 5.678990 5.156748 4.171434 3.323318 22 H 2.162892 2.858681 3.762241 4.199903 5.040911 23 H 2.160942 2.819124 2.936219 3.211185 3.632909 24 H 2.151853 3.490178 4.027338 3.813879 4.327689 25 P 4.968197 3.748012 2.660669 3.774368 4.224838 26 O 6.003180 4.647435 3.792716 4.810058 5.369695 27 O 5.547702 4.653563 3.226802 3.808495 3.658285 28 O 4.963744 3.811146 2.949219 4.297136 4.708481 29 H 5.415191 4.693589 3.233115 3.773673 3.394013 11 12 13 14 15 11 O 0.000000 12 C 2.396333 0.000000 13 H 2.024519 2.136526 0.000000 14 H 2.734355 3.462579 2.359545 0.000000 15 H 3.283334 2.765412 2.752695 1.756676 0.000000 16 H 2.801289 3.005719 3.790620 3.012665 2.463839 17 H 2.052448 4.199638 3.485747 2.678580 3.821927 18 H 2.574375 4.513450 4.581731 4.733912 5.357010 19 H 3.305702 4.943727 5.215567 4.615839 5.054206 20 O 3.998739 4.869270 5.714181 6.597879 6.710957 21 H 3.714465 4.250217 5.201923 6.367316 6.375197 22 H 3.341981 1.088740 2.490875 3.710942 2.662338 23 H 2.663976 1.082312 3.044102 3.854038 2.967931 24 H 2.650609 1.086396 2.451172 4.269841 3.804705 25 P 4.940126 5.585358 5.830209 3.997157 3.855493 26 O 5.998540 6.798545 6.725671 4.591095 4.714005 27 O 5.131244 6.081983 6.492961 4.984070 4.994480 28 O 5.209066 5.199983 5.892285 4.357231 3.581947 29 H 4.991946 5.729521 6.432601 5.210654 5.003682 16 17 18 19 20 16 H 0.000000 17 H 3.007495 0.000000 18 H 3.710982 2.419119 0.000000 19 H 2.979529 2.443298 1.757503 0.000000 20 O 4.966946 4.837796 2.608632 3.706240 0.000000 21 H 4.883847 4.935923 2.987261 4.169152 0.942606 22 H 3.565058 5.015189 5.571059 5.879402 5.908557 23 H 2.422546 4.235392 4.260704 4.442913 4.441733 24 H 3.879410 4.663845 4.569519 5.334964 4.497104 25 P 2.704882 3.949820 5.218447 3.771916 7.005739 26 O 4.068531 4.695733 6.264209 4.815559 8.279192 27 O 3.110847 4.005370 4.590148 2.884969 6.261597 28 O 2.514776 4.777871 5.783005 4.453605 7.122003 29 H 2.827917 4.203228 4.373812 2.709450 5.692767 21 22 23 24 25 21 H 0.000000 22 H 5.254159 0.000000 23 H 3.915587 1.767834 0.000000 24 H 3.739110 1.764019 1.751306 0.000000 25 P 7.177669 5.956912 5.093295 6.521140 0.000000 26 O 8.490238 7.100216 6.424447 7.754427 1.464623 27 O 6.626092 6.669174 5.436127 6.859524 1.629355 28 O 7.174022 5.398478 4.579424 6.189053 1.476986 29 H 6.047935 6.343240 4.960911 6.457492 2.149910 26 27 28 29 26 O 0.000000 27 O 2.515047 0.000000 28 O 2.595683 2.505368 0.000000 29 H 3.302547 0.947163 2.496113 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 2.923731 1.093228 0.236528 2 8 0 3.319200 0.945852 1.644927 3 8 0 2.825602 2.375761 -0.465767 4 8 0 1.524147 0.264488 0.063615 5 8 0 -2.319495 -0.237673 -0.593141 6 6 0 -0.057126 -2.967308 -0.023797 7 6 0 -1.457470 -2.382970 0.074277 8 6 0 -1.194298 -0.896521 -0.130694 9 6 0 -0.093827 -0.938281 -1.184561 10 6 0 0.904664 0.194796 -1.183240 11 8 0 0.611805 -2.138804 -0.947201 12 6 0 0.718122 -2.999073 1.286864 13 1 0 -0.077819 -3.973414 -0.439949 14 1 0 -2.052986 -2.725848 -0.771232 15 1 0 -2.003040 -2.612709 0.981085 16 1 0 -0.815235 -0.462969 0.785529 17 1 0 -0.569851 -0.985301 -2.166078 18 1 0 1.633236 -0.006376 -1.965453 19 1 0 0.405735 1.126551 -1.419069 20 8 0 3.895771 0.126311 -0.673829 21 1 0 3.957840 -0.698392 -0.221590 22 1 0 0.224420 -3.645389 2.010666 23 1 0 0.810204 -2.005483 1.706030 24 1 0 1.721107 -3.379790 1.115596 25 15 0 -2.994529 1.032639 0.210880 26 8 0 -4.301079 1.260882 -0.410373 27 8 0 -1.986185 2.229616 -0.242203 28 8 0 -2.798394 0.813534 1.658295 29 1 0 -1.262995 2.297527 0.365663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5408934 0.2533992 0.1998171 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1715.8092784478 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.92D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998951 0.000186 -0.003892 -0.045618 Ang= 5.25 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) = -1589.60660266 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003384839 0.000928800 -0.003521889 2 8 -0.002415762 0.003145600 -0.000480356 3 8 -0.000924309 -0.006877469 0.003523674 4 8 -0.003043295 0.001853685 0.002220487 5 8 0.003948469 -0.002035050 0.007529629 6 6 -0.000595789 0.001708479 -0.004241845 7 6 0.004514515 -0.002199508 0.000677901 8 6 -0.003138174 0.004364882 0.000699504 9 6 -0.000795615 -0.002123406 -0.001331995 10 6 0.001679086 -0.005399795 0.000268469 11 8 0.004855625 0.002197330 -0.007356614 12 6 -0.000547815 0.001417574 0.000517852 13 1 0.000117574 0.000189421 -0.000350771 14 1 -0.001005301 0.001409063 0.000959898 15 1 -0.003164409 0.000618291 -0.000498589 16 1 0.001870312 -0.001346012 0.001998565 17 1 -0.001774199 0.000557758 -0.000044164 18 1 -0.001674458 0.000530295 0.001661884 19 1 0.000023356 0.000019192 0.000857180 20 8 -0.001343816 -0.004335944 0.002190708 21 1 -0.000141836 0.004788767 -0.004347439 22 1 -0.000018647 0.000352872 -0.000314698 23 1 -0.000318737 0.000011434 -0.000163984 24 1 0.000061427 -0.000162261 0.000137736 25 15 -0.003605536 0.001809921 -0.005302704 26 8 0.004883791 -0.001576146 0.003016414 27 8 0.000896222 -0.003359644 0.002161953 28 8 -0.000322865 0.002132687 0.000054891 29 1 -0.001404655 0.001379183 -0.000521698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529629 RMS 0.002632362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008591389 RMS 0.002080590 Search for a local minimum. Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.65D-03 DEPred=-8.41D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 4.0363D+00 2.7403D+00 Trust test= 9.09D-01 RLast= 9.13D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00269 0.00448 0.00573 Eigenvalues --- 0.01101 0.02292 0.02707 0.02940 0.03247 Eigenvalues --- 0.03699 0.03748 0.04043 0.04191 0.04667 Eigenvalues --- 0.05240 0.05372 0.05453 0.05570 0.05607 Eigenvalues --- 0.05691 0.05979 0.06307 0.06612 0.07529 Eigenvalues --- 0.07902 0.08145 0.11143 0.11942 0.13800 Eigenvalues --- 0.15392 0.15808 0.15994 0.16000 0.16000 Eigenvalues --- 0.16068 0.16157 0.16255 0.16487 0.16565 Eigenvalues --- 0.16992 0.18121 0.18352 0.19071 0.19600 Eigenvalues --- 0.20684 0.21227 0.21606 0.22174 0.23609 Eigenvalues --- 0.24015 0.24589 0.25012 0.25282 0.25904 Eigenvalues --- 0.27364 0.28179 0.32184 0.33403 0.33708 Eigenvalues --- 0.33794 0.33848 0.34342 0.34414 0.34524 Eigenvalues --- 0.34891 0.34976 0.35292 0.36325 0.38776 Eigenvalues --- 0.40920 0.42500 0.45540 0.47820 0.51550 Eigenvalues --- 0.55552 0.57024 0.62445 0.68796 1.18144 Eigenvalues --- 1.39705 RFO step: Lambda=-5.48798023D-03 EMin= 2.29921154D-03 Quartic linear search produced a step of 0.13040. Iteration 1 RMS(Cart)= 0.11735269 RMS(Int)= 0.01380345 Iteration 2 RMS(Cart)= 0.05076302 RMS(Int)= 0.00102283 Iteration 3 RMS(Cart)= 0.00167824 RMS(Int)= 0.00031522 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00031521 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77841 0.00390 0.00114 -0.00066 0.00048 2.77889 R2 2.76942 0.00772 -0.00357 0.01498 0.01141 2.78084 R3 3.09104 0.00288 -0.00141 0.00234 0.00092 3.09197 R4 3.11004 0.00169 0.00134 -0.00195 -0.00061 3.10943 R5 2.63430 0.00367 -0.00038 0.01470 0.01431 2.64861 R6 2.61439 0.00833 -0.00066 0.02647 0.02581 2.64020 R7 3.11422 -0.00070 -0.00064 0.00265 0.00200 3.11622 R8 2.87340 0.00343 -0.00117 0.01743 0.01673 2.89013 R9 2.66348 0.00177 -0.00125 0.00743 0.00655 2.67003 R10 2.87825 0.00148 -0.00179 0.00674 0.00495 2.88320 R11 2.05786 0.00038 -0.00033 -0.00038 -0.00071 2.05714 R12 2.87884 0.00227 -0.00251 0.00243 -0.00024 2.87860 R13 2.05893 -0.00135 0.00031 -0.00434 -0.00403 2.05490 R14 2.04643 0.00063 -0.00047 0.00148 0.00101 2.04745 R15 2.88047 0.00701 -0.00304 0.01665 0.01313 2.89359 R16 2.04503 -0.00152 -0.00046 -0.00964 -0.01010 2.03493 R17 2.85395 0.00704 -0.00206 0.01982 0.01776 2.87171 R18 2.66948 0.00859 -0.00669 0.04451 0.03763 2.70711 R19 2.06334 -0.00182 -0.00058 -0.01001 -0.01060 2.05274 R20 2.05550 -0.00173 0.00033 -0.00607 -0.00574 2.04976 R21 2.04642 0.00071 -0.00089 0.00089 0.00000 2.04642 R22 2.05742 0.00032 -0.00046 0.00003 -0.00043 2.05699 R23 2.04527 0.00010 -0.00083 -0.00310 -0.00393 2.04134 R24 2.05299 -0.00012 -0.00013 -0.00075 -0.00088 2.05211 R25 1.78127 0.00634 -0.00308 0.00821 0.00513 1.78639 R26 2.76774 0.00588 0.00094 -0.00312 -0.00218 2.76555 R27 3.07903 0.00197 0.00206 0.00076 0.00282 3.08186 R28 2.79110 0.00185 -0.00097 0.00586 0.00489 2.79599 R29 1.78988 0.00173 -0.00170 0.00551 0.00382 1.79369 A1 2.17096 0.00026 -0.00023 -0.00804 -0.00830 2.16266 A2 1.85524 -0.00174 0.00022 -0.00158 -0.00140 1.85384 A3 1.88822 -0.00196 0.00182 -0.00133 0.00047 1.88869 A4 1.91287 0.00117 0.00059 -0.00388 -0.00333 1.90954 A5 1.86359 -0.00044 -0.00045 0.00118 0.00071 1.86431 A6 1.72058 0.00355 -0.00253 0.02068 0.01812 1.73871 A7 2.09453 0.00036 0.00042 -0.02102 -0.02061 2.07393 A8 2.13785 0.00239 -0.00115 -0.03723 -0.03838 2.09948 A9 1.82704 -0.00098 0.00244 0.00413 0.00632 1.83335 A10 2.00564 -0.00001 -0.00180 -0.00541 -0.00706 1.99858 A11 1.94143 0.00033 -0.00214 -0.00627 -0.00842 1.93300 A12 1.91183 0.00100 -0.00038 0.00030 0.00006 1.91188 A13 1.87731 0.00015 -0.00228 0.00848 0.00626 1.88358 A14 1.89574 -0.00045 0.00391 -0.00001 0.00378 1.89952 A15 1.77951 0.00350 0.00011 0.02202 0.02086 1.80036 A16 1.90962 -0.00060 0.00557 0.01832 0.02364 1.93326 A17 2.02245 -0.00175 -0.00334 -0.03398 -0.03695 1.98550 A18 1.87242 -0.00056 0.00174 0.00914 0.01046 1.88288 A19 1.98963 -0.00153 -0.00320 -0.01817 -0.02121 1.96841 A20 1.88357 0.00100 -0.00002 0.00672 0.00696 1.89053 A21 1.94888 0.00019 -0.00018 0.00284 0.00337 1.95226 A22 1.94886 0.00147 -0.00558 -0.00109 -0.00617 1.94269 A23 1.95746 -0.00095 0.00090 -0.01990 -0.01929 1.93817 A24 1.76299 -0.00152 0.00588 0.00587 0.01039 1.77338 A25 1.91506 0.00035 0.00015 0.00230 0.00246 1.91752 A26 1.92138 0.00044 -0.00067 0.01315 0.01254 1.93392 A27 2.04447 0.00074 -0.01431 -0.03307 -0.04768 1.99680 A28 1.84185 -0.00057 0.00158 0.01661 0.01723 1.85907 A29 1.88382 -0.00050 0.00445 -0.00705 -0.00282 1.88100 A30 1.88306 0.00250 -0.00214 0.05903 0.05768 1.94073 A31 1.89793 -0.00101 0.00651 -0.00974 -0.00403 1.89390 A32 1.90946 -0.00129 0.00567 -0.02617 -0.02058 1.88888 A33 1.90932 0.00387 -0.00472 0.01709 0.01209 1.92141 A34 1.93350 -0.00221 0.00240 -0.00388 -0.00189 1.93161 A35 1.93533 -0.00124 -0.00203 -0.01905 -0.02123 1.91409 A36 1.87911 0.00001 0.00435 0.02457 0.02882 1.90793 A37 1.91849 -0.00061 -0.00057 -0.02021 -0.02083 1.89766 A38 1.88717 0.00016 0.00098 0.00226 0.00337 1.89054 A39 1.95257 0.00050 0.00154 -0.00960 -0.00952 1.94305 A40 1.93227 0.00018 -0.00020 0.00027 0.00005 1.93232 A41 1.93631 0.00045 -0.00283 -0.00183 -0.00466 1.93165 A42 1.91937 -0.00035 0.00234 -0.00007 0.00227 1.92165 A43 1.90295 -0.00008 0.00017 0.00150 0.00165 1.90460 A44 1.89169 -0.00004 0.00032 0.00086 0.00117 1.89287 A45 1.87992 -0.00018 0.00029 -0.00069 -0.00038 1.87954 A46 1.86245 0.00218 -0.00241 0.01537 0.01297 1.87541 A47 1.85312 -0.00152 0.00180 0.00004 0.00183 1.85494 A48 1.74885 0.00387 -0.00261 0.01487 0.01226 1.76111 A49 1.88533 -0.00102 0.00081 -0.00371 -0.00291 1.88242 A50 1.89614 -0.00129 0.00028 -0.00375 -0.00348 1.89266 A51 2.16188 0.00024 0.00130 -0.00033 0.00093 2.16281 A52 1.87476 0.00058 -0.00231 -0.00340 -0.00573 1.86904 A53 1.92488 -0.00192 0.00001 -0.01009 -0.01008 1.91480 D1 -3.12020 -0.00018 -0.00877 -0.00428 -0.01305 -3.13325 D2 0.77573 -0.00002 -0.00913 0.01088 0.00174 0.77747 D3 -1.16718 -0.00145 -0.00770 0.00162 -0.00606 -1.17324 D4 0.76764 -0.00008 -0.00431 0.00143 -0.00286 0.76477 D5 -3.14104 -0.00160 -0.00355 -0.00918 -0.01276 3.12938 D6 -1.15892 0.00094 -0.00406 -0.00488 -0.00893 -1.16785 D7 2.83954 -0.00144 -0.01698 -0.00407 -0.02114 2.81840 D8 0.77070 -0.00252 -0.02092 -0.04260 -0.06346 0.70723 D9 -1.32484 -0.00044 -0.02243 -0.03031 -0.05271 -1.37755 D10 2.13235 -0.00219 -0.02505 -0.25739 -0.28195 1.85041 D11 -2.19143 -0.00307 -0.02118 -0.24914 -0.27086 -2.46229 D12 -0.02539 -0.00209 -0.02577 -0.24767 -0.27339 -0.29877 D13 -2.92920 -0.00078 -0.00552 -0.03759 -0.04311 -2.97231 D14 1.38217 -0.00040 -0.00540 -0.03934 -0.04475 1.33741 D15 -0.57664 -0.00236 -0.00201 -0.04070 -0.04269 -0.61933 D16 -0.57105 -0.00039 0.00929 0.01048 0.01960 -0.55144 D17 1.40757 0.00042 0.01331 0.03827 0.05168 1.45925 D18 -2.74202 0.00000 0.01538 0.03720 0.05248 -2.68954 D19 1.52673 0.00017 0.00949 0.01060 0.01996 1.54669 D20 -2.77784 0.00098 0.01351 0.03839 0.05204 -2.72580 D21 -0.64424 0.00057 0.01558 0.03732 0.05283 -0.59141 D22 -2.59350 -0.00018 0.01161 0.00122 0.01279 -2.58071 D23 -0.61489 0.00063 0.01563 0.02900 0.04487 -0.57001 D24 1.51871 0.00022 0.01770 0.02793 0.04567 1.56438 D25 0.24810 0.00024 0.00002 0.02860 0.02879 0.27689 D26 -1.91116 0.00029 0.00091 0.03243 0.03340 -1.87776 D27 2.31460 0.00019 -0.00226 0.02745 0.02525 2.33985 D28 1.10456 0.00042 -0.00010 0.00357 0.00353 1.10809 D29 -1.01071 0.00010 0.00177 0.00273 0.00454 -1.00616 D30 -3.08863 0.00026 0.00165 0.00478 0.00649 -3.08214 D31 -3.12828 -0.00012 0.00159 0.00558 0.00709 -3.12119 D32 1.03964 -0.00044 0.00347 0.00474 0.00811 1.04775 D33 -1.03828 -0.00028 0.00334 0.00679 0.01005 -1.02823 D34 -1.08239 0.00036 0.00088 0.01593 0.01684 -1.06555 D35 3.08553 0.00004 0.00276 0.01508 0.01786 3.10339 D36 1.00761 0.00020 0.00263 0.01713 0.01980 1.02741 D37 2.73198 0.00016 -0.01641 -0.04534 -0.06183 2.67014 D38 0.65834 -0.00079 -0.01315 -0.04862 -0.06202 0.59632 D39 -1.36969 -0.00067 -0.01527 -0.06733 -0.08252 -1.45221 D40 0.72585 -0.00051 -0.02325 -0.07892 -0.10226 0.62359 D41 -1.34779 -0.00145 -0.01999 -0.08220 -0.10244 -1.45023 D42 2.90737 -0.00133 -0.02211 -0.10091 -0.12294 2.78442 D43 -1.35845 -0.00045 -0.02250 -0.08256 -0.10510 -1.46356 D44 2.85110 -0.00140 -0.01923 -0.08584 -0.10529 2.74580 D45 0.82306 -0.00128 -0.02136 -0.10455 -0.12579 0.69727 D46 1.58571 -0.00091 0.02282 -0.00508 0.01801 1.60372 D47 -2.60221 0.00233 0.01134 0.06270 0.07435 -2.52786 D48 -0.56200 0.00032 0.02046 0.03752 0.05787 -0.50413 D49 -2.62382 -0.00089 0.02362 0.00103 0.02500 -2.59882 D50 -0.52856 0.00235 0.01214 0.06881 0.08135 -0.44722 D51 1.51165 0.00034 0.02126 0.04363 0.06487 1.57652 D52 -0.60047 -0.00108 0.02642 0.01178 0.03827 -0.56220 D53 1.49479 0.00216 0.01493 0.07955 0.09461 1.58940 D54 -2.74818 0.00015 0.02405 0.05437 0.07813 -2.67005 D55 1.00438 0.00127 -0.00649 0.01230 0.00516 1.00953 D56 3.10675 0.00083 -0.00361 0.03211 0.02808 3.13483 D57 -1.12457 0.00069 -0.00031 0.03786 0.03691 -1.08767 D58 -1.06894 -0.00039 0.00381 -0.03276 -0.02847 -1.09742 D59 1.03343 -0.00082 0.00669 -0.01296 -0.00555 1.02788 D60 3.08529 -0.00096 0.00999 -0.00721 0.00328 3.08857 D61 -3.13834 0.00030 -0.00517 -0.02938 -0.03462 3.11022 D62 -1.03597 -0.00013 -0.00229 -0.00957 -0.01169 -1.04766 D63 1.01589 -0.00027 0.00101 -0.00382 -0.00287 1.01303 D64 0.18260 -0.00155 -0.00836 -0.06286 -0.07159 0.11101 D65 2.38101 0.00044 -0.02626 -0.05845 -0.08380 2.29721 D66 -1.84016 -0.00005 -0.01671 -0.05085 -0.06726 -1.90742 D67 -1.56453 -0.00042 0.00095 0.01314 0.01408 -1.55045 D68 2.78020 0.00001 -0.00000 0.00790 0.00791 2.78810 D69 0.40245 0.00026 -0.00007 0.01413 0.01406 0.41651 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.922901 0.001800 NO RMS Displacement 0.160030 0.001200 NO Predicted change in Energy=-3.834717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.841184 -8.504225 2.907599 2 8 0 1.740923 -7.534981 3.019121 3 8 0 2.863938 -9.803463 3.598205 4 8 0 4.212280 -7.680827 3.252936 5 8 0 7.452113 -6.789752 5.289706 6 6 0 6.656962 -5.234151 2.126307 7 6 0 7.236187 -5.133683 3.538197 8 6 0 6.638905 -6.343785 4.244820 9 6 0 6.582467 -7.367732 3.107722 10 6 0 5.437160 -8.360929 3.213315 11 8 0 6.507986 -6.618963 1.888720 12 6 0 5.312158 -4.537262 1.942784 13 1 0 7.359017 -4.842023 1.392557 14 1 0 8.316512 -5.256429 3.521387 15 1 0 7.007241 -4.200363 4.038582 16 1 0 5.648998 -6.109539 4.598077 17 1 0 7.518456 -7.918987 3.111158 18 1 0 5.471346 -9.039248 2.367585 19 1 0 5.561845 -8.940353 4.119647 20 8 0 3.098195 -8.809091 1.311205 21 1 0 3.074494 -7.980433 0.856900 22 1 0 5.409470 -3.464785 2.101465 23 1 0 4.580665 -4.932171 2.632614 24 1 0 4.939959 -4.703437 0.936258 25 15 0 7.020751 -6.510733 6.856673 26 8 0 8.176247 -6.884847 7.673132 27 8 0 5.858202 -7.635955 7.061667 28 8 0 6.360834 -5.187845 6.916848 29 1 0 5.016504 -7.276009 6.810812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.470526 0.000000 3 O 1.471555 2.596635 0.000000 4 O 1.636198 2.486674 2.538271 0.000000 5 O 5.465759 6.191011 5.744125 3.929245 0.000000 6 C 5.085662 5.500761 6.118179 3.637580 3.613759 7 C 5.574429 6.019436 6.397422 3.964005 2.420119 8 C 4.569282 5.187631 5.161187 2.942792 1.397134 9 C 3.915208 4.845242 4.472226 2.395183 2.418967 10 C 2.617839 3.792370 2.974981 1.401584 3.292421 11 O 4.247089 4.984154 5.132491 2.873832 3.533730 12 C 4.772146 4.785242 6.038798 3.578859 4.566728 13 H 6.009816 6.439000 7.048866 4.628367 4.357762 14 H 6.395633 6.977280 7.100139 4.774358 2.495039 15 H 6.095767 6.316097 6.982522 4.532403 2.910010 16 H 4.059071 4.449499 4.733010 2.518434 2.047502 17 H 4.718136 5.791012 5.045096 3.317773 2.454718 18 H 2.737812 4.074724 2.982788 2.052901 4.185984 19 H 3.010193 4.217307 2.880202 2.039343 3.093095 20 O 1.645440 2.526365 2.504800 2.506887 6.234004 21 H 2.129356 2.579154 3.298867 2.669328 6.342795 22 H 5.713309 5.555792 6.992768 4.531464 5.039116 23 H 3.982584 3.871452 5.254427 2.841763 4.330815 24 H 4.768336 4.752872 6.116051 3.842052 5.442071 25 P 6.085882 6.607002 6.224048 4.716306 1.649033 26 O 7.334547 7.968431 7.303696 5.990388 2.492816 27 O 5.206973 5.770993 5.065498 4.149398 2.529122 28 O 6.281750 6.484204 6.674249 4.924986 2.530729 29 H 4.634177 5.017312 4.619784 3.670031 2.912457 6 7 8 9 10 6 C 0.000000 7 C 1.529389 0.000000 8 C 2.391591 1.523289 0.000000 9 C 2.349658 2.367200 1.531223 0.000000 10 C 3.527923 3.709066 2.564579 1.519644 0.000000 11 O 1.412920 2.336045 2.375725 1.432539 2.436323 12 C 1.525724 2.569620 3.212966 3.313959 4.031167 13 H 1.088594 2.168854 3.302917 3.150244 4.403567 14 H 2.168144 1.087405 2.126044 2.763265 4.245409 15 H 2.201865 1.083461 2.184597 3.328538 4.522890 16 H 2.809260 2.143551 1.076837 2.162307 2.651641 17 H 2.986712 2.831953 2.130742 1.086264 2.130151 18 H 3.992826 4.442796 3.486076 2.139242 1.084686 19 H 4.348404 4.199076 2.813875 2.130445 1.082920 20 O 5.109736 5.965827 5.217323 4.176737 3.047889 21 H 4.689087 5.710782 5.182822 4.212775 3.358520 22 H 2.165067 2.861174 3.793959 4.197794 5.020877 23 H 2.158367 2.812914 2.971231 3.188243 3.581505 24 H 2.155452 3.496836 4.064940 3.809403 4.336985 25 P 4.913081 3.599300 2.644892 3.870551 4.382356 26 O 5.983334 4.587807 3.795984 4.859658 5.437958 27 O 5.546571 4.535973 3.195908 4.028670 3.938614 28 O 4.799908 3.490624 2.924595 4.394367 4.963647 29 H 5.367017 4.497395 3.175774 4.021632 3.781004 11 12 13 14 15 11 O 0.000000 12 C 2.401334 0.000000 13 H 2.031735 2.141322 0.000000 14 H 2.791570 3.469197 2.370748 0.000000 15 H 3.274261 2.716463 2.745346 1.759817 0.000000 16 H 2.887557 3.104206 3.847873 3.000448 2.408902 17 H 2.050723 4.203441 3.527991 2.809697 3.866474 18 H 2.676138 4.524784 4.704326 4.871955 5.344718 19 H 3.355752 4.918159 5.240531 4.638685 4.956132 20 O 4.093514 4.852736 5.822272 6.688583 6.630203 21 H 3.834987 4.247554 5.337948 6.480620 6.314945 22 H 3.346765 1.088511 2.489994 3.698251 2.616557 23 H 2.667060 1.080232 3.043864 3.853779 2.898372 24 H 2.652382 1.085929 2.465614 4.288333 3.761802 25 P 4.995517 5.564187 5.723249 3.791623 3.644122 26 O 6.026044 6.822832 6.654819 4.461883 4.667224 27 O 5.311861 6.008579 6.495946 4.923313 4.718328 28 O 5.229896 5.124869 5.624389 3.918996 3.110848 29 H 5.184903 5.593374 6.385072 5.078294 4.594332 16 17 18 19 20 16 H 0.000000 17 H 2.996648 0.000000 18 H 3.686441 2.449193 0.000000 19 H 2.872281 2.426636 1.757183 0.000000 20 O 4.959608 4.854979 2.607826 3.738201 0.000000 21 H 4.911693 4.983398 3.024592 4.213535 0.945319 22 H 3.644883 5.030629 5.581155 5.837647 5.876062 23 H 2.527959 4.216716 4.210894 4.386286 4.355955 24 H 3.986073 4.660321 4.596773 5.335931 4.515426 25 P 2.672810 4.032340 5.380144 3.939894 7.170851 26 O 4.055126 4.723742 6.332990 4.866976 8.364415 27 O 2.905682 4.294539 4.914600 3.231836 6.485499 28 O 2.594788 4.825194 6.026631 4.748056 7.428422 29 H 2.580096 4.512275 4.801891 3.210889 6.022950 21 22 23 24 25 21 H 0.000000 22 H 5.233749 0.000000 23 H 3.835833 1.766991 0.000000 24 H 3.771599 1.764202 1.749010 0.000000 25 P 7.330091 5.872481 5.127236 6.530491 0.000000 26 O 8.584242 7.098969 6.492147 7.785729 1.463468 27 O 6.809319 6.496432 5.344068 6.852989 1.630848 28 O 7.437845 5.202110 4.646399 6.166116 1.479576 29 H 6.302117 6.071063 4.810495 6.413608 2.145870 26 27 28 29 26 O 0.000000 27 O 2.512247 0.000000 28 O 2.597596 2.503368 0.000000 29 H 3.298573 0.949182 2.485738 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.003798 1.068466 0.234961 2 8 0 3.357244 0.989243 1.660178 3 8 0 2.957213 2.324232 -0.530779 4 8 0 1.579510 0.279629 0.072836 5 8 0 -2.247227 -0.097978 -0.734916 6 6 0 -0.129554 -2.930777 0.006681 7 6 0 -1.486238 -2.232913 0.113568 8 6 0 -1.153293 -0.778777 -0.194729 9 6 0 -0.029610 -0.931476 -1.223644 10 6 0 0.999799 0.186140 -1.199813 11 8 0 0.580785 -2.203269 -0.974387 12 6 0 0.673084 -2.956254 1.303968 13 1 0 -0.248008 -3.951244 -0.353392 14 1 0 -2.165485 -2.590449 -0.656653 15 1 0 -1.966941 -2.358201 1.076436 16 1 0 -0.793771 -0.289243 0.694472 17 1 0 -0.484536 -0.960400 -2.209633 18 1 0 1.756834 -0.007238 -1.952174 19 1 0 0.506529 1.118483 -1.445043 20 8 0 3.983690 0.040347 -0.595854 21 1 0 4.028749 -0.766651 -0.105595 22 1 0 0.151889 -3.530296 2.067962 23 1 0 0.841350 -1.953266 1.668115 24 1 0 1.643629 -3.412564 1.133479 25 15 0 -3.081350 0.992987 0.177961 26 8 0 -4.279402 1.338302 -0.588308 27 8 0 -2.062748 2.266169 0.144421 28 8 0 -3.107366 0.493595 1.570467 29 1 0 -1.445676 2.201460 0.862740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5522486 0.2419917 0.1947722 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1705.8792660996 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.93D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 -0.005740 0.006578 0.002676 Ang= -1.05 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) = -1589.60916952 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000708832 -0.004959115 0.003337855 2 8 -0.002208311 0.003952201 -0.001130546 3 8 0.000162931 -0.000558417 -0.001972452 4 8 0.001429416 -0.000370109 -0.003247639 5 8 -0.002904168 -0.002303804 0.000998404 6 6 0.000148705 -0.001117518 0.001590970 7 6 -0.001839219 0.004327954 -0.000794963 8 6 0.006413730 0.004787134 -0.000262746 9 6 -0.003819437 0.001018926 -0.001759940 10 6 0.000649562 0.001670231 -0.001195459 11 8 0.001035598 -0.004571316 0.007417977 12 6 0.002062068 0.000858028 0.000283377 13 1 -0.000312666 -0.001004734 -0.001177941 14 1 -0.000854831 0.000088654 -0.000746959 15 1 0.000038314 -0.000411664 0.000688876 16 1 -0.002170416 -0.001139255 -0.000564488 17 1 0.000207808 -0.001040036 -0.000187132 18 1 -0.000315425 0.000511844 -0.000007356 19 1 0.001393562 -0.000642603 0.000473060 20 8 0.000867990 -0.001518239 0.001306486 21 1 -0.000633896 0.002429627 -0.001683571 22 1 -0.000154340 0.000279315 -0.000199611 23 1 -0.001506024 -0.000399695 0.001160789 24 1 0.000236666 -0.000178262 -0.000485410 25 15 -0.003399356 0.002558077 -0.004311809 26 8 0.005874390 -0.001946910 0.003559094 27 8 -0.001199826 -0.000635803 -0.000464794 28 8 0.000255950 0.000901309 -0.000899949 29 1 0.001250059 -0.000585819 0.000275876 ------------------------------------------------------------------- Cartesian Forces: Max 0.007417977 RMS 0.002176680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008264508 RMS 0.001729861 Search for a local minimum. Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.57D-03 DEPred=-3.83D-03 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 4.6086D+00 1.9595D+00 Trust test= 6.69D-01 RLast= 6.53D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00231 0.00362 0.00397 0.00615 Eigenvalues --- 0.01042 0.02298 0.02715 0.03058 0.03291 Eigenvalues --- 0.03697 0.03749 0.04119 0.04414 0.04703 Eigenvalues --- 0.05191 0.05286 0.05475 0.05572 0.05614 Eigenvalues --- 0.05683 0.05943 0.06286 0.06730 0.07428 Eigenvalues --- 0.07689 0.08180 0.11242 0.12449 0.13798 Eigenvalues --- 0.15459 0.15825 0.15915 0.16000 0.16001 Eigenvalues --- 0.16016 0.16094 0.16168 0.16547 0.16639 Eigenvalues --- 0.17449 0.18164 0.18448 0.19023 0.19688 Eigenvalues --- 0.21153 0.21445 0.21757 0.22674 0.23542 Eigenvalues --- 0.24054 0.24961 0.25049 0.25877 0.26996 Eigenvalues --- 0.27489 0.31310 0.32238 0.33381 0.33691 Eigenvalues --- 0.33800 0.34011 0.34340 0.34524 0.34683 Eigenvalues --- 0.34885 0.34975 0.35359 0.36431 0.38753 Eigenvalues --- 0.41078 0.42665 0.45436 0.47879 0.50510 Eigenvalues --- 0.55758 0.57131 0.59816 0.65758 1.17819 Eigenvalues --- 1.39480 RFO step: Lambda=-2.78903528D-03 EMin= 2.24708748D-03 Quartic linear search produced a step of -0.03273. Iteration 1 RMS(Cart)= 0.13192763 RMS(Int)= 0.00238677 Iteration 2 RMS(Cart)= 0.00548284 RMS(Int)= 0.00031393 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00031390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77889 0.00417 -0.00002 0.01130 0.01129 2.79018 R2 2.78084 -0.00043 -0.00037 -0.00202 -0.00240 2.77844 R3 3.09197 0.00247 -0.00003 0.00414 0.00411 3.09608 R4 3.10943 0.00023 0.00002 0.00652 0.00654 3.11597 R5 2.64861 0.00036 -0.00047 0.00289 0.00243 2.65104 R6 2.64020 -0.00006 -0.00084 0.00187 0.00102 2.64122 R7 3.11622 -0.00243 -0.00007 -0.00719 -0.00726 3.10896 R8 2.89013 -0.00156 -0.00055 -0.00218 -0.00234 2.88779 R9 2.67003 0.00017 -0.00021 0.00015 0.00025 2.67028 R10 2.88320 -0.00040 -0.00016 -0.00125 -0.00141 2.88179 R11 2.05714 0.00023 0.00002 0.00056 0.00059 2.05773 R12 2.87860 0.00058 0.00001 0.00518 0.00501 2.88361 R13 2.05490 -0.00085 0.00013 -0.00577 -0.00564 2.04926 R14 2.04745 -0.00004 -0.00003 -0.00009 -0.00012 2.04733 R15 2.89359 0.00193 -0.00043 0.01247 0.01165 2.90524 R16 2.03493 0.00156 0.00033 -0.00209 -0.00176 2.03317 R17 2.87171 -0.00110 -0.00058 0.00103 0.00044 2.87215 R18 2.70711 -0.00826 -0.00123 -0.02413 -0.02548 2.68163 R19 2.05274 0.00071 0.00035 -0.00421 -0.00386 2.04888 R20 2.04976 -0.00032 0.00019 -0.00414 -0.00395 2.04581 R21 2.04642 0.00090 -0.00000 0.00297 0.00297 2.04939 R22 2.05699 0.00023 0.00001 -0.00016 -0.00014 2.05684 R23 2.04134 0.00191 0.00013 0.00113 0.00126 2.04260 R24 2.05211 0.00040 0.00003 0.00002 0.00005 2.05216 R25 1.78639 0.00295 -0.00017 0.00429 0.00412 1.79052 R26 2.76555 0.00712 0.00007 0.01485 0.01492 2.78048 R27 3.08186 0.00078 -0.00009 0.00722 0.00713 3.08898 R28 2.79599 0.00066 -0.00016 -0.00243 -0.00259 2.79340 R29 1.79369 -0.00140 -0.00012 -0.00377 -0.00390 1.78979 A1 2.16266 0.00208 0.00027 0.01603 0.01629 2.17895 A2 1.85384 -0.00084 0.00005 -0.00842 -0.00846 1.84538 A3 1.88869 -0.00148 -0.00002 -0.00889 -0.00898 1.87971 A4 1.90954 0.00245 0.00011 0.00863 0.00871 1.91825 A5 1.86431 -0.00100 -0.00002 -0.00302 -0.00303 1.86128 A6 1.73871 -0.00216 -0.00059 -0.01004 -0.01068 1.72803 A7 2.07393 0.00459 0.00067 0.00936 0.01004 2.08396 A8 2.09948 0.00410 0.00126 -0.00450 -0.00324 2.09623 A9 1.83335 -0.00001 -0.00021 0.00159 0.00110 1.83445 A10 1.99858 -0.00015 0.00023 -0.00289 -0.00242 1.99616 A11 1.93300 0.00031 0.00028 0.00305 0.00330 1.93630 A12 1.91188 0.00064 -0.00000 0.00663 0.00654 1.91842 A13 1.88358 -0.00067 -0.00021 -0.00725 -0.00721 1.87637 A14 1.89952 -0.00015 -0.00012 -0.00131 -0.00151 1.89801 A15 1.80036 -0.00231 -0.00068 0.00542 0.00385 1.80422 A16 1.93326 -0.00036 -0.00077 -0.00355 -0.00412 1.92914 A17 1.98550 0.00165 0.00121 -0.00110 0.00040 1.98589 A18 1.88288 0.00064 -0.00034 0.00272 0.00243 1.88532 A19 1.96841 0.00060 0.00069 -0.00788 -0.00667 1.96174 A20 1.89053 -0.00030 -0.00023 0.00434 0.00395 1.89448 A21 1.95226 0.00082 -0.00011 0.01154 0.01209 1.96435 A22 1.94269 -0.00194 0.00020 -0.02374 -0.02310 1.91959 A23 1.93817 0.00140 0.00063 0.00520 0.00521 1.94338 A24 1.77338 0.00122 -0.00034 0.01698 0.01511 1.78849 A25 1.91752 -0.00109 -0.00008 0.00100 0.00135 1.91886 A26 1.93392 -0.00049 -0.00041 -0.01037 -0.01049 1.92343 A27 1.99680 0.00731 0.00156 0.01662 0.01875 2.01554 A28 1.85907 -0.00140 -0.00056 0.00868 0.00670 1.86578 A29 1.88100 -0.00178 0.00009 -0.00857 -0.00823 1.87276 A30 1.94073 -0.00453 -0.00189 0.00031 -0.00122 1.93951 A31 1.89390 -0.00121 0.00013 -0.00928 -0.00939 1.88452 A32 1.88888 0.00150 0.00067 -0.00911 -0.00823 1.88065 A33 1.92141 -0.00045 -0.00040 0.00343 0.00302 1.92443 A34 1.93161 -0.00072 0.00006 -0.01646 -0.01637 1.91523 A35 1.91409 0.00168 0.00070 0.01137 0.01205 1.92615 A36 1.90793 -0.00098 -0.00094 0.00110 0.00014 1.90807 A37 1.89766 0.00038 0.00068 -0.00135 -0.00071 1.89695 A38 1.89054 0.00011 -0.00011 0.00210 0.00201 1.89255 A39 1.94305 0.00262 0.00031 0.00990 0.00840 1.95145 A40 1.93232 0.00031 -0.00000 0.00242 0.00241 1.93473 A41 1.93165 0.00061 0.00015 0.00406 0.00421 1.93585 A42 1.92165 -0.00075 -0.00007 -0.00475 -0.00482 1.91683 A43 1.90460 -0.00029 -0.00005 0.00038 0.00031 1.90491 A44 1.89287 0.00002 -0.00004 -0.00184 -0.00188 1.89099 A45 1.87954 0.00009 0.00001 -0.00044 -0.00042 1.87912 A46 1.87541 0.00037 -0.00042 0.00869 0.00826 1.88368 A47 1.85494 -0.00034 -0.00006 -0.00226 -0.00232 1.85262 A48 1.76111 -0.00062 -0.00040 -0.00426 -0.00467 1.75645 A49 1.88242 -0.00127 0.00010 -0.00702 -0.00693 1.87549 A50 1.89266 -0.00001 0.00011 0.00180 0.00190 1.89456 A51 2.16281 0.00032 -0.00003 0.00891 0.00887 2.17168 A52 1.86904 0.00168 0.00019 0.00007 0.00023 1.86927 A53 1.91480 0.00004 0.00033 -0.00703 -0.00670 1.90810 D1 -3.13325 0.00140 0.00043 -0.00739 -0.00700 -3.14026 D2 0.77747 -0.00258 -0.00006 -0.02847 -0.02855 0.74892 D3 -1.17324 -0.00129 0.00020 -0.02343 -0.02316 -1.19640 D4 0.76477 -0.00137 0.00009 -0.02083 -0.02067 0.74410 D5 3.12938 -0.00057 0.00042 -0.00911 -0.00871 3.12067 D6 -1.16785 0.00091 0.00029 -0.00471 -0.00445 -1.17231 D7 2.81840 -0.00275 0.00069 -0.06923 -0.06855 2.74985 D8 0.70723 -0.00075 0.00208 -0.06213 -0.06010 0.64713 D9 -1.37755 -0.00152 0.00173 -0.06168 -0.05990 -1.43745 D10 1.85041 -0.00162 0.00923 -0.04908 -0.03908 1.81132 D11 -2.46229 -0.00080 0.00887 -0.03561 -0.02744 -2.48973 D12 -0.29877 -0.00183 0.00895 -0.06251 -0.05364 -0.35241 D13 -2.97231 0.00053 0.00141 -0.00688 -0.00546 -2.97778 D14 1.33741 0.00090 0.00146 -0.00639 -0.00492 1.33250 D15 -0.61933 -0.00025 0.00140 -0.00228 -0.00090 -0.62023 D16 -0.55144 0.00012 -0.00064 0.01392 0.01372 -0.53773 D17 1.45925 -0.00052 -0.00169 0.01837 0.01675 1.47601 D18 -2.68954 0.00001 -0.00172 0.02057 0.01910 -2.67044 D19 1.54669 0.00083 -0.00065 0.02157 0.02119 1.56787 D20 -2.72580 0.00019 -0.00170 0.02602 0.02423 -2.70158 D21 -0.59141 0.00072 -0.00173 0.02821 0.02657 -0.56484 D22 -2.58071 0.00077 -0.00042 0.02007 0.01997 -2.56073 D23 -0.57001 0.00013 -0.00147 0.02453 0.02301 -0.54700 D24 1.56438 0.00066 -0.00149 0.02672 0.02536 1.58974 D25 0.27689 0.00149 -0.00094 0.05542 0.05471 0.33160 D26 -1.87776 0.00131 -0.00109 0.05423 0.05329 -1.82447 D27 2.33985 0.00152 -0.00083 0.05628 0.05564 2.39549 D28 1.10809 0.00016 -0.00012 0.01397 0.01397 1.12206 D29 -1.00616 -0.00009 -0.00015 0.00915 0.00911 -0.99705 D30 -3.08214 -0.00011 -0.00021 0.01016 0.01007 -3.07207 D31 -3.12119 0.00050 -0.00023 0.01879 0.01841 -3.10278 D32 1.04775 0.00026 -0.00027 0.01397 0.01355 1.06130 D33 -1.02823 0.00023 -0.00033 0.01498 0.01450 -1.01373 D34 -1.06555 -0.00003 -0.00055 0.01308 0.01257 -1.05298 D35 3.10339 -0.00027 -0.00058 0.00826 0.00771 3.11110 D36 1.02741 -0.00029 -0.00065 0.00927 0.00866 1.03607 D37 2.67014 -0.00180 0.00202 -0.08216 -0.08028 2.58986 D38 0.59632 -0.00060 0.00203 -0.06934 -0.06749 0.52882 D39 -1.45221 -0.00021 0.00270 -0.06662 -0.06386 -1.51608 D40 0.62359 -0.00055 0.00335 -0.08191 -0.07852 0.54507 D41 -1.45023 0.00065 0.00335 -0.06909 -0.06574 -1.51597 D42 2.78442 0.00105 0.00402 -0.06637 -0.06211 2.72232 D43 -1.46356 -0.00097 0.00344 -0.08432 -0.08098 -1.54454 D44 2.74580 0.00023 0.00345 -0.07150 -0.06820 2.67761 D45 0.69727 0.00063 0.00412 -0.06878 -0.06457 0.63271 D46 1.60372 0.00209 -0.00059 0.07076 0.07029 1.67402 D47 -2.52786 0.00004 -0.00243 0.08840 0.08640 -2.44146 D48 -0.50413 0.00021 -0.00189 0.07804 0.07622 -0.42791 D49 -2.59882 0.00285 -0.00082 0.08298 0.08213 -2.51668 D50 -0.44722 0.00080 -0.00266 0.10062 0.09824 -0.34898 D51 1.57652 0.00097 -0.00212 0.09026 0.08806 1.66457 D52 -0.56220 0.00204 -0.00125 0.08874 0.08715 -0.47505 D53 1.58940 -0.00002 -0.00310 0.10638 0.10326 1.69266 D54 -2.67005 0.00015 -0.00256 0.09602 0.09308 -2.57697 D55 1.00953 0.00103 -0.00017 0.07867 0.07815 1.08768 D56 3.13483 -0.00078 -0.00092 0.06114 0.05986 -3.08850 D57 -1.08767 -0.00099 -0.00121 0.06351 0.06195 -1.02572 D58 -1.09742 0.00104 0.00093 0.05506 0.05641 -1.04101 D59 1.02788 -0.00077 0.00018 0.03753 0.03811 1.06599 D60 3.08857 -0.00098 -0.00011 0.03990 0.04020 3.12877 D61 3.11022 0.00266 0.00113 0.07189 0.07297 -3.09999 D62 -1.04766 0.00085 0.00038 0.05436 0.05468 -0.99298 D63 1.01303 0.00064 0.00009 0.05673 0.05677 1.06980 D64 0.11101 -0.00145 0.00234 -0.09990 -0.09774 0.01327 D65 2.29721 0.00382 0.00274 -0.07302 -0.07033 2.22688 D66 -1.90742 0.00059 0.00220 -0.08993 -0.08757 -1.99499 D67 -1.55045 0.00021 -0.00046 0.01303 0.01256 -1.53789 D68 2.78810 0.00086 -0.00026 0.01677 0.01652 2.80462 D69 0.41651 -0.00088 -0.00046 0.00358 0.00311 0.41962 Item Value Threshold Converged? Maximum Force 0.008265 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.515197 0.001800 NO RMS Displacement 0.131494 0.001200 NO Predicted change in Energy=-1.718662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.806073 -8.444208 2.727395 2 8 0 1.727551 -7.436004 2.746490 3 8 0 2.740036 -9.757548 3.385058 4 8 0 4.162059 -7.653112 3.196161 5 8 0 7.515645 -6.791256 5.296495 6 6 0 6.602916 -5.280079 2.156029 7 6 0 7.167078 -5.116641 3.566793 8 6 0 6.640357 -6.345601 4.302131 9 6 0 6.546468 -7.390213 3.178064 10 6 0 5.374940 -8.353446 3.276732 11 8 0 6.519416 -6.675860 1.952223 12 6 0 5.233630 -4.641852 1.948012 13 1 0 7.291551 -4.881119 1.412843 14 1 0 8.249943 -5.172897 3.552257 15 1 0 6.876554 -4.190995 4.049003 16 1 0 5.662873 -6.142378 4.703133 17 1 0 7.460986 -7.972148 3.201471 18 1 0 5.435024 -9.074312 2.471280 19 1 0 5.441303 -8.885904 4.219179 20 8 0 3.202418 -8.724533 1.151575 21 1 0 3.231707 -7.889284 0.705189 22 1 0 5.288501 -3.560905 2.063047 23 1 0 4.513058 -5.036918 2.650182 24 1 0 4.873179 -4.861243 0.947390 25 15 0 7.189947 -6.485920 6.879955 26 8 0 8.395336 -6.875844 7.628229 27 8 0 6.020093 -7.591194 7.165951 28 8 0 6.555628 -5.152739 6.953155 29 1 0 5.176731 -7.217847 6.950577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.476499 0.000000 3 O 1.470288 2.611985 0.000000 4 O 1.638375 2.485190 2.546858 0.000000 5 O 5.613607 6.357692 5.937922 4.049782 0.000000 6 C 4.975358 5.363379 6.039875 3.559626 3.602673 7 C 5.549383 5.969990 6.416366 3.949834 2.432633 8 C 4.646038 5.267319 5.262595 3.012426 1.397676 9 C 3.912105 4.838420 4.487321 2.398927 2.405370 10 C 2.628514 3.798197 2.987634 1.402868 3.332041 11 O 4.185315 4.916366 5.082670 2.838932 3.491409 12 C 4.578032 4.553838 5.869707 3.431301 4.586923 13 H 5.877343 6.266111 6.955968 4.545095 4.333774 14 H 6.404497 6.950719 7.169802 4.794691 2.490110 15 H 6.033679 6.224054 6.966930 4.481303 2.953985 16 H 4.166926 4.581340 4.832159 2.608779 2.050825 17 H 4.702744 5.776394 5.050616 3.314321 2.405539 18 H 2.715513 4.062653 2.926562 2.041005 4.186068 19 H 3.060221 4.250056 2.958440 2.050075 3.138639 20 O 1.648903 2.525727 2.503870 2.499837 6.286640 21 H 2.139724 2.575822 3.303612 2.669507 6.374784 22 H 5.518193 5.306962 6.829405 4.393060 5.084341 23 H 3.811743 3.677490 5.095881 2.695508 4.369920 24 H 4.503219 4.445349 5.870803 3.654749 5.442636 25 P 6.347992 6.915631 6.536021 4.909255 1.645192 26 O 7.597223 8.282783 7.634863 6.178026 2.493591 27 O 5.546019 6.162924 5.454082 4.383532 2.524171 28 O 6.538346 6.798503 6.963787 5.108429 2.520098 29 H 4.995923 5.442314 5.010039 3.913395 2.896288 6 7 8 9 10 6 C 0.000000 7 C 1.528151 0.000000 8 C 2.396349 1.525942 0.000000 9 C 2.345294 2.388597 1.537386 0.000000 10 C 3.494207 3.711172 2.585375 1.519879 0.000000 11 O 1.413051 2.336122 2.376081 1.419055 2.424550 12 C 1.524975 2.565950 3.228547 3.284823 3.944793 13 H 1.088905 2.170361 3.304050 3.157009 4.382298 14 H 2.161859 1.084423 2.127983 2.821052 4.296213 15 H 2.200984 1.083398 2.182244 3.332040 4.491909 16 H 2.848680 2.146168 1.075908 2.159554 2.646951 17 H 3.012717 2.893745 2.128506 1.084222 2.121942 18 H 3.982406 4.456828 3.500100 2.137999 1.082594 19 H 4.313688 4.196576 2.810293 2.131291 1.084492 20 O 4.943337 5.879514 5.234953 4.131554 3.061673 21 H 4.503103 5.600309 5.190360 4.165551 3.379604 22 H 2.166078 2.865418 3.820412 4.182027 4.944588 23 H 2.161208 2.808977 2.994493 3.154587 3.483499 24 H 2.151330 3.491199 4.071919 3.764504 4.227656 25 P 4.910614 3.585037 2.639492 3.864688 4.445799 26 O 5.975299 4.593329 3.797899 4.846324 5.499239 27 O 5.547995 4.515852 3.183974 4.027494 4.015380 28 O 4.799048 3.441310 2.908269 4.388358 5.015440 29 H 5.364386 4.452700 3.149171 4.017182 3.850456 11 12 13 14 15 11 O 0.000000 12 C 2.406336 0.000000 13 H 2.026874 2.139789 0.000000 14 H 2.795305 3.457420 2.362359 0.000000 15 H 3.270869 2.704928 2.756417 1.759853 0.000000 16 H 2.930150 3.166468 3.881930 2.992881 2.389310 17 H 2.031634 4.197993 3.575243 2.929387 3.918799 18 H 2.682890 4.467782 4.706363 4.930854 5.330479 19 H 3.344505 4.818019 5.228503 4.703155 4.912339 20 O 3.980022 4.629084 5.617927 6.622303 6.515161 21 H 3.719748 4.012246 5.102173 6.377087 6.176029 22 H 3.351176 1.088435 2.485547 3.685974 2.619723 23 H 2.683049 1.080899 3.045539 3.846627 2.873744 24 H 2.648135 1.085956 2.462837 4.276095 3.752698 25 P 4.976769 5.617101 5.698686 3.731112 3.657757 26 O 5.981313 6.874007 6.620294 4.419809 4.725036 27 O 5.316965 6.045165 6.485319 4.886632 4.691507 28 O 5.227861 5.201936 5.595571 3.799633 3.076043 29 H 5.203854 5.627135 6.371755 5.017472 4.524418 16 17 18 19 20 16 H 0.000000 17 H 2.972584 0.000000 18 H 3.691791 2.419187 0.000000 19 H 2.794681 2.439221 1.758035 0.000000 20 O 5.033382 4.785765 2.616963 3.801162 0.000000 21 H 4.994578 4.911729 3.062347 4.268921 0.947502 22 H 3.711363 5.047253 5.530442 5.746988 5.643189 23 H 2.599755 4.196400 4.145188 4.258883 4.190716 24 H 4.046051 4.631992 4.515292 5.217783 4.214041 25 P 2.681143 3.976630 5.405178 3.987156 7.329810 26 O 4.069460 4.655220 6.339624 4.938449 8.504768 27 O 2.879608 4.235374 4.958011 3.270281 6.737689 28 O 2.615147 4.779526 6.059842 4.759503 7.593422 29 H 2.538498 4.454502 4.855644 3.211378 6.308442 21 22 23 24 25 21 H 0.000000 22 H 4.980868 0.000000 23 H 3.682506 1.767669 0.000000 24 H 3.452843 1.762969 1.749299 0.000000 25 P 7.467585 5.947589 5.211173 6.572847 0.000000 26 O 8.695895 7.184183 6.575309 7.816509 1.471366 27 O 7.043109 6.543553 5.402560 6.887564 1.634620 28 O 7.587766 5.296480 4.764566 6.243782 1.478204 29 H 6.575623 6.105216 4.867270 6.456313 2.143302 26 27 28 29 26 O 0.000000 27 O 2.523332 0.000000 28 O 2.609471 2.505622 0.000000 29 H 3.306901 0.947118 2.483150 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.108213 1.040844 0.242321 2 8 0 3.521193 0.842793 1.645984 3 8 0 3.102990 2.333984 -0.457327 4 8 0 1.639785 0.327050 0.106349 5 8 0 -2.298250 -0.118119 -0.726982 6 6 0 -0.017730 -2.819943 -0.035153 7 6 0 -1.398666 -2.196019 0.162277 8 6 0 -1.170582 -0.723146 -0.165018 9 6 0 -0.036292 -0.784992 -1.200931 10 6 0 0.976649 0.345899 -1.129748 11 8 0 0.594347 -2.046902 -1.047320 12 6 0 0.855518 -2.824072 1.215035 13 1 0 -0.101069 -3.839912 -0.407218 14 1 0 -2.102946 -2.594897 -0.559429 15 1 0 -1.805080 -2.339935 1.156192 16 1 0 -0.842039 -0.198306 0.714857 17 1 0 -0.494974 -0.762005 -2.183081 18 1 0 1.695170 0.234281 -1.931794 19 1 0 0.456026 1.287689 -1.264307 20 8 0 3.987114 0.002988 -0.690025 21 1 0 4.017980 -0.833330 -0.245753 22 1 0 0.416969 -3.447660 1.991890 23 1 0 0.986901 -1.821588 1.597276 24 1 0 1.839198 -3.217138 0.975924 25 15 0 -3.237486 0.881458 0.181500 26 8 0 -4.438761 1.156733 -0.622291 27 8 0 -2.309403 2.226815 0.207148 28 8 0 -3.258216 0.341390 1.557358 29 1 0 -1.706814 2.178063 0.936218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5928561 0.2265943 0.1884766 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1700.2934489770 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.85D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999870 -0.012670 -0.002710 -0.009551 Ang= -1.84 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) = -1589.61064297 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 15 -0.000898847 0.004777453 -0.004852000 2 8 0.001945883 -0.002980663 0.001105728 3 8 -0.000828394 -0.000128083 0.000198053 4 8 0.001344551 -0.001092327 0.002511117 5 8 -0.002734141 -0.000223113 0.001454237 6 6 -0.000740065 -0.001191252 0.000893438 7 6 -0.002183758 0.001715617 0.000302717 8 6 0.003729012 -0.001546185 -0.003810841 9 6 0.000378076 0.000482194 0.000604277 10 6 -0.002207458 0.002667340 -0.001903586 11 8 -0.000155702 0.001199726 -0.000240654 12 6 0.000775980 0.000287369 -0.000272956 13 1 -0.000323099 -0.001028525 -0.000371661 14 1 0.000890335 -0.000105324 -0.000006248 15 1 0.000677018 -0.000256927 0.000292725 16 1 -0.002812435 0.000059792 0.001270938 17 1 0.001259746 -0.001854811 0.000738225 18 1 0.001648776 -0.000804039 -0.000316536 19 1 0.000129325 -0.000278086 0.000095355 20 8 -0.000422011 -0.001299750 0.001191024 21 1 -0.000400622 0.000372587 0.000714290 22 1 0.000376152 0.000410403 -0.000011920 23 1 -0.001027109 -0.000291687 0.000463628 24 1 -0.000205807 -0.000046734 -0.000291248 25 15 0.005488968 -0.002070037 -0.001441150 26 8 -0.004009253 0.001389515 -0.000943242 27 8 0.001390582 -0.000559172 0.000690147 28 8 -0.000449279 0.001891224 0.001600551 29 1 -0.000636421 0.000503497 0.000335594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488968 RMS 0.001637453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005088837 RMS 0.001058168 Search for a local minimum. Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.47D-03 DEPred=-1.72D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 4.6086D+00 1.3630D+00 Trust test= 8.57D-01 RLast= 4.54D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00243 0.00308 0.00551 0.00595 Eigenvalues --- 0.01014 0.02292 0.02737 0.03031 0.03288 Eigenvalues --- 0.03704 0.03757 0.04122 0.04376 0.04665 Eigenvalues --- 0.05163 0.05319 0.05440 0.05552 0.05607 Eigenvalues --- 0.05892 0.05920 0.06370 0.06767 0.07432 Eigenvalues --- 0.07693 0.08221 0.11308 0.12313 0.14036 Eigenvalues --- 0.15338 0.15831 0.15889 0.16000 0.16003 Eigenvalues --- 0.16041 0.16126 0.16342 0.16470 0.16727 Eigenvalues --- 0.17521 0.18395 0.18473 0.19155 0.19971 Eigenvalues --- 0.20945 0.21367 0.21767 0.23286 0.23711 Eigenvalues --- 0.24112 0.24861 0.25243 0.25743 0.26047 Eigenvalues --- 0.27388 0.28415 0.32185 0.33631 0.33725 Eigenvalues --- 0.33841 0.34335 0.34359 0.34521 0.34567 Eigenvalues --- 0.34953 0.35030 0.35851 0.36335 0.38724 Eigenvalues --- 0.41002 0.41831 0.45492 0.47884 0.50242 Eigenvalues --- 0.55566 0.57071 0.59643 0.65425 1.20936 Eigenvalues --- 1.40733 RFO step: Lambda=-1.67835063D-03 EMin= 2.30284203D-03 Quartic linear search produced a step of 0.05491. Iteration 1 RMS(Cart)= 0.13269328 RMS(Int)= 0.00650105 Iteration 2 RMS(Cart)= 0.01949038 RMS(Int)= 0.00016723 Iteration 3 RMS(Cart)= 0.00027747 RMS(Int)= 0.00008721 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79018 -0.00344 0.00062 -0.00130 -0.00068 2.78950 R2 2.77844 0.00024 -0.00013 0.00188 0.00175 2.78019 R3 3.09608 0.00061 0.00023 -0.00050 -0.00027 3.09581 R4 3.11597 -0.00186 0.00036 -0.00289 -0.00253 3.11344 R5 2.65104 -0.00087 0.00013 -0.00087 -0.00073 2.65030 R6 2.64122 0.00031 0.00006 -0.00143 -0.00138 2.63985 R7 3.10896 0.00009 -0.00040 -0.00415 -0.00455 3.10441 R8 2.88779 0.00018 -0.00013 -0.00292 -0.00299 2.88480 R9 2.67028 -0.00153 0.00001 0.00005 0.00005 2.67033 R10 2.88179 0.00024 -0.00008 -0.00002 -0.00010 2.88168 R11 2.05773 -0.00033 0.00003 -0.00091 -0.00088 2.05685 R12 2.88361 0.00017 0.00028 0.00092 0.00118 2.88479 R13 2.04926 0.00089 -0.00031 0.00057 0.00026 2.04952 R14 2.04733 -0.00027 -0.00001 -0.00099 -0.00100 2.04633 R15 2.90524 0.00012 0.00064 -0.00767 -0.00704 2.89820 R16 2.03317 0.00304 -0.00010 0.00900 0.00891 2.04208 R17 2.87215 -0.00110 0.00002 -0.00945 -0.00942 2.86273 R18 2.68163 -0.00028 -0.00140 -0.01491 -0.01634 2.66529 R19 2.04888 0.00207 -0.00021 0.00464 0.00443 2.05331 R20 2.04581 0.00086 -0.00022 0.00115 0.00093 2.04674 R21 2.04939 0.00023 0.00016 0.00401 0.00417 2.05357 R22 2.05684 0.00043 -0.00001 0.00125 0.00124 2.05809 R23 2.04260 0.00109 0.00007 0.00531 0.00538 2.04799 R24 2.05216 0.00035 0.00000 0.00131 0.00131 2.05347 R25 1.79052 -0.00002 0.00023 0.00207 0.00230 1.79282 R26 2.78048 -0.00413 0.00082 -0.00206 -0.00124 2.77924 R27 3.08898 -0.00032 0.00039 0.00342 0.00382 3.09280 R28 2.79340 0.00198 -0.00014 0.00403 0.00389 2.79729 R29 1.78979 0.00069 -0.00021 0.00149 0.00127 1.79107 A1 2.17895 -0.00143 0.00089 -0.00460 -0.00371 2.17524 A2 1.84538 -0.00008 -0.00046 -0.00018 -0.00067 1.84472 A3 1.87971 0.00093 -0.00049 0.00290 0.00240 1.88211 A4 1.91825 -0.00002 0.00048 -0.00372 -0.00325 1.91500 A5 1.86128 -0.00049 -0.00017 0.00098 0.00082 1.86209 A6 1.72803 0.00193 -0.00059 0.00769 0.00710 1.73512 A7 2.08396 0.00310 0.00055 0.01080 0.01135 2.09531 A8 2.09623 0.00509 -0.00018 -0.01702 -0.01720 2.07903 A9 1.83445 0.00012 0.00006 -0.00103 -0.00112 1.83333 A10 1.99616 -0.00022 -0.00013 -0.00185 -0.00189 1.99427 A11 1.93630 0.00030 0.00018 0.00506 0.00523 1.94153 A12 1.91842 0.00062 0.00036 0.00892 0.00928 1.92771 A13 1.87637 -0.00069 -0.00040 -0.01338 -0.01368 1.86269 A14 1.89801 -0.00015 -0.00008 0.00144 0.00133 1.89935 A15 1.80422 -0.00030 0.00021 -0.00903 -0.00907 1.79514 A16 1.92914 0.00024 -0.00023 -0.00235 -0.00252 1.92662 A17 1.98589 0.00022 0.00002 0.01034 0.01041 1.99630 A18 1.88532 -0.00014 0.00013 -0.00130 -0.00119 1.88412 A19 1.96174 0.00018 -0.00037 -0.00003 -0.00021 1.96152 A20 1.89448 -0.00021 0.00022 0.00146 0.00163 1.89611 A21 1.96435 -0.00051 0.00066 0.01099 0.01183 1.97618 A22 1.91959 0.00064 -0.00127 -0.02114 -0.02240 1.89719 A23 1.94338 0.00004 0.00029 0.00495 0.00498 1.94835 A24 1.78849 -0.00018 0.00083 0.00838 0.00900 1.79749 A25 1.91886 -0.00032 0.00007 0.00111 0.00120 1.92007 A26 1.92343 0.00033 -0.00058 -0.00463 -0.00517 1.91826 A27 2.01554 0.00182 0.00103 -0.02358 -0.02253 1.99301 A28 1.86578 -0.00023 0.00037 0.00084 0.00069 1.86647 A29 1.87276 -0.00019 -0.00045 0.01481 0.01443 1.88719 A30 1.93951 -0.00192 -0.00007 -0.00594 -0.00604 1.93348 A31 1.88452 -0.00023 -0.00052 0.00654 0.00610 1.89061 A32 1.88065 0.00078 -0.00045 0.01012 0.00965 1.89030 A33 1.92443 -0.00160 0.00017 -0.01734 -0.01719 1.90723 A34 1.91523 0.00204 -0.00090 0.01475 0.01387 1.92910 A35 1.92615 0.00010 0.00066 0.00207 0.00261 1.92876 A36 1.90807 -0.00139 0.00001 0.00464 0.00470 1.91277 A37 1.89695 0.00103 -0.00004 -0.00411 -0.00419 1.89276 A38 1.89255 -0.00019 0.00011 0.00013 0.00023 1.89278 A39 1.95145 0.00042 0.00046 -0.00060 -0.00069 1.95076 A40 1.93473 -0.00061 0.00013 -0.00343 -0.00330 1.93143 A41 1.93585 0.00064 0.00023 0.00396 0.00419 1.94004 A42 1.91683 0.00010 -0.00026 -0.00057 -0.00084 1.91599 A43 1.90491 0.00006 0.00002 0.00135 0.00137 1.90628 A44 1.89099 0.00011 -0.00010 -0.00087 -0.00097 1.89002 A45 1.87912 -0.00030 -0.00002 -0.00045 -0.00047 1.87864 A46 1.88368 -0.00157 0.00045 -0.00719 -0.00674 1.87694 A47 1.85262 0.00075 -0.00013 0.00976 0.00961 1.86223 A48 1.75645 0.00145 -0.00026 0.00022 -0.00004 1.75641 A49 1.87549 0.00168 -0.00038 0.01039 0.00998 1.88547 A50 1.89456 -0.00172 0.00010 -0.00435 -0.00428 1.89028 A51 2.17168 -0.00133 0.00049 -0.00781 -0.00743 2.16425 A52 1.86927 -0.00015 0.00001 -0.00618 -0.00620 1.86307 A53 1.90810 -0.00010 -0.00037 -0.00520 -0.00557 1.90253 D1 -3.14026 -0.00151 -0.00038 -0.01486 -0.01524 3.12769 D2 0.74892 0.00049 -0.00157 -0.00559 -0.00717 0.74176 D3 -1.19640 0.00016 -0.00127 -0.00898 -0.01025 -1.20665 D4 0.74410 0.00071 -0.00114 -0.00757 -0.00869 0.73541 D5 3.12067 -0.00082 -0.00048 -0.01056 -0.01104 3.10963 D6 -1.17231 -0.00022 -0.00024 -0.01124 -0.01149 -1.18380 D7 2.74985 -0.00146 -0.00376 -0.03857 -0.04237 2.70748 D8 0.64713 -0.00004 -0.00330 -0.04277 -0.04601 0.60112 D9 -1.43745 -0.00115 -0.00329 -0.05350 -0.05681 -1.49426 D10 1.81132 -0.00182 -0.00215 -0.22517 -0.22712 1.58421 D11 -2.48973 -0.00195 -0.00151 -0.22147 -0.22313 -2.71286 D12 -0.35241 -0.00105 -0.00295 -0.23868 -0.24166 -0.59408 D13 -2.97778 -0.00018 -0.00030 0.00822 0.00789 -2.96989 D14 1.33250 0.00087 -0.00027 0.00969 0.00941 1.34191 D15 -0.62023 -0.00011 -0.00005 0.01297 0.01296 -0.60727 D16 -0.53773 -0.00023 0.00075 -0.01393 -0.01308 -0.55080 D17 1.47601 -0.00044 0.00092 -0.02123 -0.02028 1.45573 D18 -2.67044 -0.00037 0.00105 -0.01361 -0.01248 -2.68293 D19 1.56787 0.00050 0.00116 -0.00463 -0.00342 1.56446 D20 -2.70158 0.00029 0.00133 -0.01193 -0.01062 -2.71219 D21 -0.56484 0.00036 0.00146 -0.00432 -0.00282 -0.56766 D22 -2.56073 0.00037 0.00110 -0.00008 0.00110 -2.55963 D23 -0.54700 0.00016 0.00126 -0.00738 -0.00610 -0.55310 D24 1.58974 0.00023 0.00139 0.00023 0.00169 1.59143 D25 0.33160 0.00018 0.00300 0.04003 0.04311 0.37471 D26 -1.82447 0.00002 0.00293 0.03787 0.04082 -1.78366 D27 2.39549 0.00026 0.00305 0.03897 0.04211 2.43760 D28 1.12206 -0.00001 0.00077 0.00863 0.00945 1.13151 D29 -0.99705 -0.00011 0.00050 0.00657 0.00712 -0.98993 D30 -3.07207 -0.00020 0.00055 0.00502 0.00562 -3.06645 D31 -3.10278 0.00043 0.00101 0.01240 0.01334 -3.08944 D32 1.06130 0.00034 0.00074 0.01033 0.01101 1.07231 D33 -1.01373 0.00025 0.00080 0.00879 0.00951 -1.00421 D34 -1.05298 -0.00014 0.00069 0.00218 0.00289 -1.05009 D35 3.11110 -0.00023 0.00042 0.00012 0.00056 3.11166 D36 1.03607 -0.00032 0.00048 -0.00143 -0.00093 1.03514 D37 2.58986 0.00053 -0.00441 -0.02526 -0.02966 2.56021 D38 0.52882 0.00012 -0.00371 -0.01040 -0.01410 0.51472 D39 -1.51608 -0.00003 -0.00351 -0.00993 -0.01339 -1.52947 D40 0.54507 0.00047 -0.00431 -0.01761 -0.02191 0.52317 D41 -1.51597 0.00006 -0.00361 -0.00276 -0.00635 -1.52232 D42 2.72232 -0.00009 -0.00341 -0.00229 -0.00564 2.71667 D43 -1.54454 0.00070 -0.00445 -0.01856 -0.02301 -1.56755 D44 2.67761 0.00029 -0.00374 -0.00370 -0.00745 2.67015 D45 0.63271 0.00014 -0.00355 -0.00323 -0.00675 0.62596 D46 1.67402 0.00164 0.00386 0.04720 0.05110 1.72512 D47 -2.44146 0.00021 0.00474 0.02380 0.02869 -2.41277 D48 -0.42791 0.00091 0.00419 0.04305 0.04735 -0.38056 D49 -2.51668 0.00125 0.00451 0.05473 0.05922 -2.45747 D50 -0.34898 -0.00018 0.00539 0.03133 0.03681 -0.31217 D51 1.66457 0.00051 0.00484 0.05058 0.05547 1.72004 D52 -0.47505 0.00093 0.00479 0.05839 0.06305 -0.41200 D53 1.69266 -0.00050 0.00567 0.03500 0.04064 1.73330 D54 -2.57697 0.00020 0.00511 0.05425 0.05930 -2.51767 D55 1.08768 -0.00090 0.00429 -0.04856 -0.04426 1.04342 D56 -3.08850 -0.00025 0.00329 -0.03823 -0.03497 -3.12347 D57 -1.02572 -0.00068 0.00340 -0.03780 -0.03445 -1.06017 D58 -1.04101 -0.00042 0.00310 -0.02717 -0.02402 -1.06504 D59 1.06599 0.00022 0.00209 -0.01684 -0.01473 1.05126 D60 3.12877 -0.00021 0.00221 -0.01640 -0.01422 3.11456 D61 -3.09999 -0.00012 0.00401 -0.04005 -0.03601 -3.13599 D62 -0.99298 0.00052 0.00300 -0.02973 -0.02672 -1.01970 D63 1.06980 0.00009 0.00312 -0.02929 -0.02620 1.04360 D64 0.01327 0.00002 -0.00537 -0.04560 -0.05090 -0.03763 D65 2.22688 0.00087 -0.00386 -0.07877 -0.08262 2.14426 D66 -1.99499 -0.00003 -0.00481 -0.06805 -0.07279 -2.06778 D67 -1.53789 -0.00080 0.00069 0.00594 0.00663 -1.53126 D68 2.80462 -0.00169 0.00091 -0.00350 -0.00255 2.80207 D69 0.41962 0.00158 0.00017 0.01539 0.01552 0.43514 Item Value Threshold Converged? Maximum Force 0.005089 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.651292 0.001800 NO RMS Displacement 0.148050 0.001200 NO Predicted change in Energy=-1.021732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.831820 -8.373344 2.605533 2 8 0 1.785462 -7.336721 2.703145 3 8 0 2.710639 -9.736980 3.144313 4 8 0 4.201535 -7.675089 3.171325 5 8 0 7.493502 -6.903245 5.304219 6 6 0 6.551129 -5.331172 2.215649 7 6 0 7.080234 -5.166285 3.638069 8 6 0 6.607614 -6.444217 4.326490 9 6 0 6.571922 -7.460998 3.178882 10 6 0 5.393587 -8.411778 3.228322 11 8 0 6.569901 -6.723738 1.976509 12 6 0 5.148745 -4.772421 2.000007 13 1 0 7.224603 -4.879573 1.489569 14 1 0 8.164790 -5.166915 3.640196 15 1 0 6.733665 -4.273340 4.143189 16 1 0 5.612888 -6.303620 4.724604 17 1 0 7.485860 -8.047341 3.218151 18 1 0 5.451483 -9.105397 2.398489 19 1 0 5.447291 -8.978081 4.154245 20 8 0 3.243603 -8.526813 1.017658 21 1 0 3.297067 -7.653674 0.650457 22 1 0 5.141276 -3.691385 2.132021 23 1 0 4.439405 -5.220544 2.685961 24 1 0 4.815578 -4.994934 0.989909 25 15 0 7.305209 -6.395794 6.855277 26 8 0 8.497988 -6.839092 7.592671 27 8 0 6.038317 -7.319975 7.323744 28 8 0 6.823822 -4.996338 6.824232 29 1 0 5.232064 -6.873198 7.103163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.476137 0.000000 3 O 1.471214 2.609948 0.000000 4 O 1.638230 2.484168 2.544582 0.000000 5 O 5.583491 6.287702 5.964145 3.997753 0.000000 6 C 4.820797 5.193405 5.918017 3.453673 3.591482 7 C 5.422211 5.798230 6.342587 3.846928 2.442105 8 C 4.576007 5.165748 5.237007 2.939161 1.396946 9 C 3.892231 4.811649 4.482276 2.380048 2.382741 10 C 2.636663 3.801332 2.993564 1.402480 3.315820 11 O 4.134020 4.877971 5.033616 2.818122 3.458166 12 C 4.324517 4.287389 5.648065 3.270271 4.577784 13 H 5.722618 6.090533 6.834358 4.447713 4.326559 14 H 6.308112 6.803083 7.132963 4.713615 2.496886 15 H 5.865050 5.995226 6.858124 4.350644 2.973507 16 H 4.063072 4.450031 4.765326 2.507094 2.057234 17 H 4.705493 5.767560 5.065873 3.305686 2.379221 18 H 2.727893 4.081757 2.909876 2.050714 4.178825 19 H 3.099178 4.267170 3.014159 2.053248 3.132789 20 O 1.647564 2.526531 2.504239 2.506263 6.250778 21 H 2.134643 2.568839 3.302026 2.678301 6.311158 22 H 5.241998 4.987598 6.594084 4.222933 5.090369 23 H 3.539908 3.394394 4.857666 2.513355 4.360535 24 H 4.237829 4.195324 5.617760 3.509823 5.424591 25 P 6.479370 6.970879 6.785636 4.984064 1.642785 26 O 7.702657 8.319441 7.853601 6.221471 2.500024 27 O 5.801096 6.279887 5.863702 4.554388 2.523828 28 O 6.718457 6.917067 7.275560 5.234102 2.528874 29 H 5.314159 5.608393 5.498303 4.142990 2.889845 6 7 8 9 10 6 C 0.000000 7 C 1.526570 0.000000 8 C 2.386987 1.526565 0.000000 9 C 2.337608 2.394774 1.533663 0.000000 10 C 3.443188 3.680475 2.559518 1.514893 0.000000 11 O 1.413075 2.333856 2.366847 1.410411 2.408367 12 C 1.524922 2.563010 3.214921 3.262457 3.848847 13 H 1.088440 2.172349 3.298015 3.153336 4.341930 14 H 2.158753 1.084559 2.127744 2.830699 4.286997 15 H 2.206295 1.082870 2.182245 3.334249 4.445162 16 H 2.849703 2.151092 1.080621 2.156044 2.594472 17 H 3.042418 2.939617 2.137695 1.086565 2.123800 18 H 3.935406 4.439142 3.483634 2.137392 1.083089 19 H 4.275109 4.178843 2.792219 2.125481 1.086700 20 O 4.752582 5.734060 5.157727 4.109083 3.085887 21 H 4.293340 5.424507 5.092713 4.141827 3.408153 22 H 2.164158 2.864100 3.813650 4.165651 4.852592 23 H 2.166290 2.807745 2.981583 3.132130 3.374700 24 H 2.151193 3.488664 4.055192 3.736016 4.125459 25 P 4.819565 3.451483 2.623690 3.897211 4.568731 26 O 5.914088 4.521856 3.794388 4.855721 5.581952 27 O 5.505537 4.394106 3.174048 4.181447 4.287212 28 O 4.628769 3.200978 2.895136 4.407559 5.161528 29 H 5.292029 4.282074 3.128270 4.188163 4.172255 11 12 13 14 15 11 O 0.000000 12 C 2.414099 0.000000 13 H 2.016604 2.140377 0.000000 14 H 2.781228 3.455774 2.364681 0.000000 15 H 3.275023 2.711878 2.765906 1.760567 0.000000 16 H 2.940136 3.159656 3.884712 2.996706 2.390863 17 H 2.032875 4.203699 3.618150 2.989301 3.957850 18 H 2.664812 4.361779 4.672010 4.941205 5.294973 19 H 3.329392 4.734707 5.201645 4.708931 4.877445 20 O 3.903170 4.323198 5.419725 6.510354 6.327837 21 H 3.651662 3.681252 4.881115 6.230348 5.952818 22 H 3.355640 1.089092 2.482898 3.686926 2.630432 23 H 2.702209 1.083748 3.050400 3.846029 2.878253 24 H 2.653261 1.086651 2.462999 4.274438 3.760709 25 P 4.944756 5.555117 5.576401 3.547643 3.490973 26 O 5.939032 6.838599 6.535218 4.304562 4.647025 27 O 5.406570 5.968546 6.434317 4.767187 4.458859 28 O 5.152553 5.111669 5.350970 3.459100 2.778281 29 H 5.300446 5.519276 6.281496 4.848136 4.216102 16 17 18 19 20 16 H 0.000000 17 H 2.969510 0.000000 18 H 3.645108 2.435163 0.000000 19 H 2.739612 2.428644 1.760371 0.000000 20 O 4.929255 4.803000 2.667619 3.859801 0.000000 21 H 4.876920 4.928896 3.131233 4.319033 0.948718 22 H 3.710482 5.064692 5.429434 5.668526 5.312658 23 H 2.589630 4.189857 4.024801 4.158218 3.891606 24 H 4.036869 4.627381 4.391398 5.126163 3.866012 25 P 2.722538 3.998616 5.535450 4.173205 7.423994 26 O 4.103211 4.649805 6.434039 5.069990 8.584158 27 O 2.823029 4.413653 5.271645 3.625513 7.002400 28 O 2.753867 4.769772 6.193131 4.987779 7.681050 29 H 2.475275 4.642362 5.211988 3.629459 6.612246 21 22 23 24 25 21 H 0.000000 22 H 4.614745 0.000000 23 H 3.371696 1.771383 0.000000 24 H 3.080585 1.763445 1.751855 0.000000 25 P 7.493148 5.857097 5.193963 6.524049 0.000000 26 O 8.712488 7.141027 6.570205 7.781871 1.470708 27 O 7.222088 6.397291 5.336025 6.856994 1.636639 28 O 7.590450 5.152738 4.781318 6.170281 1.480261 29 H 6.781650 5.902917 4.782389 6.408838 2.141796 26 27 28 29 26 O 0.000000 27 O 2.520625 0.000000 28 O 2.605584 2.503162 0.000000 29 H 3.302580 0.947792 2.476711 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.148207 0.996620 0.249509 2 8 0 3.478265 0.829327 1.678515 3 8 0 3.259094 2.262719 -0.491550 4 8 0 1.641538 0.379674 0.067510 5 8 0 -2.243515 -0.018777 -0.786674 6 6 0 0.039484 -2.679065 -0.005951 7 6 0 -1.335160 -2.052732 0.214224 8 6 0 -1.116665 -0.599802 -0.200091 9 6 0 -0.011017 -0.705481 -1.257680 10 6 0 1.020730 0.401679 -1.189893 11 8 0 0.597227 -1.967125 -1.091698 12 6 0 0.961384 -2.609342 1.206742 13 1 0 -0.046184 -3.716839 -0.322792 14 1 0 -2.061571 -2.487953 -0.463402 15 1 0 -1.709692 -2.141101 1.226412 16 1 0 -0.764904 -0.023551 0.643676 17 1 0 -0.477668 -0.677973 -2.238548 18 1 0 1.752102 0.265292 -1.977024 19 1 0 0.517045 1.351321 -1.349264 20 8 0 4.003581 -0.125800 -0.600770 21 1 0 3.963907 -0.941502 -0.117941 22 1 0 0.560338 -3.200449 2.028859 23 1 0 1.097457 -1.585924 1.536303 24 1 0 1.939890 -3.004792 0.947983 25 15 0 -3.326534 0.765950 0.167274 26 8 0 -4.498813 1.053973 -0.672837 27 8 0 -2.529896 2.169969 0.436880 28 8 0 -3.392216 0.056861 1.464985 29 1 0 -1.970489 2.066809 1.194989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6388594 0.2185192 0.1879271 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1705.0294000242 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.77D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999963 -0.005625 0.002691 -0.005998 Ang= -0.99 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) = -1589.61135644 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 15 -0.001113469 0.001786280 -0.001977462 2 8 0.001945558 -0.002057036 0.000206457 3 8 -0.000556159 0.000322044 -0.000454149 4 8 -0.000285709 -0.003843777 0.000827509 5 8 -0.002404956 0.002480681 0.005837966 6 6 0.000211989 -0.000046437 -0.000884235 7 6 -0.001949790 0.000567916 0.000177929 8 6 0.004465941 -0.000462690 -0.002790002 9 6 -0.000636425 -0.001230620 0.001682851 10 6 -0.002415137 0.000803526 0.000206400 11 8 0.000117883 0.003079373 -0.004497503 12 6 -0.000891950 -0.000238435 0.000637197 13 1 -0.000330447 0.000185816 -0.000007508 14 1 0.000716103 0.000181465 0.000238804 15 1 0.000928124 -0.000853976 -0.000599224 16 1 0.000430820 -0.000897768 0.000936592 17 1 0.000169170 0.000249834 0.000492200 18 1 0.000255401 -0.000239899 -0.000310790 19 1 -0.001256762 -0.000118901 -0.001046254 20 8 -0.000186584 0.000848252 0.001253813 21 1 -0.000186657 -0.001094412 0.000520626 22 1 0.000418663 -0.000050374 -0.000108345 23 1 0.000716403 0.001121037 -0.001333194 24 1 -0.000193152 0.000188170 -0.000161499 25 15 0.003204911 -0.001584081 0.002829065 26 8 -0.002317081 0.000962378 -0.001716379 27 8 0.000305193 -0.000240443 -0.000322644 28 8 0.000369593 0.000059309 -0.000427336 29 1 0.000468525 0.000122768 0.000789116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837966 RMS 0.001518827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008821501 RMS 0.001553357 Search for a local minimum. Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.13D-04 DEPred=-1.02D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.6086D+00 1.4301D+00 Trust test= 6.98D-01 RLast= 4.77D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00243 0.00355 0.00521 0.00663 Eigenvalues --- 0.01132 0.02385 0.02735 0.02881 0.03294 Eigenvalues --- 0.03699 0.03760 0.04117 0.04477 0.04919 Eigenvalues --- 0.05180 0.05324 0.05428 0.05573 0.05607 Eigenvalues --- 0.05927 0.06244 0.06452 0.06693 0.07376 Eigenvalues --- 0.07565 0.08200 0.11227 0.12304 0.13735 Eigenvalues --- 0.14777 0.15544 0.15845 0.15992 0.16011 Eigenvalues --- 0.16013 0.16081 0.16237 0.16454 0.16557 Eigenvalues --- 0.17448 0.18330 0.18408 0.19395 0.20100 Eigenvalues --- 0.21079 0.21417 0.22730 0.23384 0.23881 Eigenvalues --- 0.24543 0.24885 0.25584 0.25842 0.25958 Eigenvalues --- 0.27388 0.28776 0.32603 0.33700 0.33716 Eigenvalues --- 0.33895 0.34264 0.34376 0.34522 0.34736 Eigenvalues --- 0.34917 0.35069 0.35562 0.36421 0.38750 Eigenvalues --- 0.41102 0.44487 0.47858 0.48050 0.50107 Eigenvalues --- 0.55259 0.57003 0.60075 0.64639 1.18396 Eigenvalues --- 1.39862 RFO step: Lambda=-1.22945156D-03 EMin= 2.29836270D-03 Quartic linear search produced a step of -0.17476. Iteration 1 RMS(Cart)= 0.06731073 RMS(Int)= 0.00111026 Iteration 2 RMS(Cart)= 0.00217563 RMS(Int)= 0.00003784 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00003783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78950 -0.00281 0.00012 0.00158 0.00170 2.79120 R2 2.78019 -0.00042 -0.00031 -0.00447 -0.00478 2.77542 R3 3.09581 0.00032 0.00005 0.00010 0.00015 3.09596 R4 3.11344 -0.00178 0.00044 -0.00383 -0.00339 3.11005 R5 2.65030 -0.00181 0.00013 -0.00561 -0.00548 2.64482 R6 2.63985 0.00406 0.00024 0.00133 0.00157 2.64142 R7 3.10441 0.00064 0.00079 -0.00029 0.00050 3.10491 R8 2.88480 0.00131 0.00052 -0.00103 -0.00056 2.88424 R9 2.67033 -0.00047 -0.00001 -0.00240 -0.00237 2.66795 R10 2.88168 0.00046 0.00002 0.00093 0.00095 2.88263 R11 2.05685 -0.00012 0.00015 -0.00151 -0.00136 2.05550 R12 2.88479 0.00143 -0.00021 0.00347 0.00323 2.88802 R13 2.04952 0.00072 -0.00004 0.00105 0.00100 2.05052 R14 2.04633 -0.00128 0.00017 -0.00408 -0.00390 2.04242 R15 2.89820 0.00410 0.00123 0.00626 0.00749 2.90569 R16 2.04208 -0.00017 -0.00156 0.00494 0.00339 2.04546 R17 2.86273 0.00519 0.00165 0.00069 0.00233 2.86507 R18 2.66529 0.00579 0.00285 0.00378 0.00669 2.67198 R19 2.05331 0.00003 -0.00077 0.00247 0.00170 2.05501 R20 2.04674 0.00041 -0.00016 0.00138 0.00122 2.04796 R21 2.05357 -0.00089 -0.00073 -0.00000 -0.00073 2.05284 R22 2.05809 -0.00007 -0.00022 0.00032 0.00010 2.05819 R23 2.04799 -0.00178 -0.00094 -0.00234 -0.00328 2.04471 R24 2.05347 0.00017 -0.00023 0.00108 0.00085 2.05432 R25 1.79282 -0.00122 -0.00040 -0.00591 -0.00631 1.78651 R26 2.77924 -0.00303 0.00022 0.00336 0.00357 2.78281 R27 3.09280 -0.00040 -0.00067 0.00089 0.00022 3.09302 R28 2.79729 -0.00006 -0.00068 0.00073 0.00005 2.79734 R29 1.79107 -0.00052 -0.00022 -0.00154 -0.00177 1.78930 A1 2.17524 -0.00047 0.00065 -0.00325 -0.00261 2.17263 A2 1.84472 -0.00040 0.00012 -0.00086 -0.00075 1.84397 A3 1.88211 0.00052 -0.00042 0.00848 0.00806 1.89017 A4 1.91500 0.00088 0.00057 -0.00145 -0.00088 1.91412 A5 1.86209 -0.00050 -0.00014 -0.00278 -0.00292 1.85917 A6 1.73512 0.00010 -0.00124 0.00100 -0.00024 1.73488 A7 2.09531 0.00076 -0.00198 0.00607 0.00408 2.09940 A8 2.07903 0.00882 0.00301 0.01499 0.01800 2.09703 A9 1.83333 -0.00105 0.00020 0.00404 0.00407 1.83740 A10 1.99427 0.00083 0.00033 0.00444 0.00468 1.99895 A11 1.94153 0.00014 -0.00091 0.00050 -0.00038 1.94115 A12 1.92771 0.00120 -0.00162 0.01589 0.01423 1.94193 A13 1.86269 0.00002 0.00239 -0.01290 -0.01044 1.85225 A14 1.89935 -0.00113 -0.00023 -0.01218 -0.01238 1.88697 A15 1.79514 0.00264 0.00159 0.00864 0.01005 1.80520 A16 1.92662 -0.00022 0.00044 -0.00631 -0.00583 1.92079 A17 1.99630 -0.00111 -0.00182 0.00721 0.00540 2.00170 A18 1.88412 -0.00107 0.00021 -0.00694 -0.00667 1.87745 A19 1.96152 -0.00044 0.00004 0.00281 0.00280 1.96432 A20 1.89611 0.00024 -0.00029 -0.00569 -0.00598 1.89013 A21 1.97618 -0.00053 -0.00207 0.00295 0.00085 1.97703 A22 1.89719 0.00242 0.00391 0.00182 0.00580 1.90299 A23 1.94835 -0.00111 -0.00087 -0.00968 -0.01053 1.93783 A24 1.79749 -0.00132 -0.00157 0.00484 0.00314 1.80063 A25 1.92007 0.00053 -0.00021 0.00535 0.00520 1.92527 A26 1.91826 0.00007 0.00090 -0.00439 -0.00348 1.91478 A27 1.99301 0.00452 0.00394 0.01803 0.02203 2.01504 A28 1.86647 -0.00114 -0.00012 -0.00093 -0.00111 1.86536 A29 1.88719 -0.00152 -0.00252 -0.00524 -0.00771 1.87948 A30 1.93348 -0.00064 0.00105 -0.00313 -0.00218 1.93130 A31 1.89061 -0.00152 -0.00107 -0.01180 -0.01285 1.87777 A32 1.89030 0.00013 -0.00169 0.00269 0.00099 1.89129 A33 1.90723 0.00574 0.00300 0.01390 0.01690 1.92413 A34 1.92910 -0.00162 -0.00242 0.00993 0.00750 1.93661 A35 1.92876 -0.00254 -0.00046 -0.01078 -0.01120 1.91755 A36 1.91277 -0.00227 -0.00082 -0.00742 -0.00832 1.90445 A37 1.89276 0.00047 0.00073 -0.00259 -0.00184 1.89093 A38 1.89278 0.00018 -0.00004 -0.00349 -0.00355 1.88923 A39 1.95076 0.00112 0.00012 0.00555 0.00568 1.95644 A40 1.93143 -0.00084 0.00058 -0.00803 -0.00745 1.92398 A41 1.94004 0.00103 -0.00073 0.01077 0.01003 1.95008 A42 1.91599 0.00026 0.00015 -0.00030 -0.00017 1.91582 A43 1.90628 -0.00008 -0.00024 0.00006 -0.00016 1.90611 A44 1.89002 0.00001 0.00017 -0.00216 -0.00201 1.88801 A45 1.87864 -0.00040 0.00008 -0.00044 -0.00037 1.87827 A46 1.87694 -0.00015 0.00118 -0.00572 -0.00454 1.87240 A47 1.86223 -0.00094 -0.00168 0.00361 0.00194 1.86417 A48 1.75641 0.00179 0.00001 0.00515 0.00515 1.76156 A49 1.88547 -0.00062 -0.00174 0.00427 0.00253 1.88800 A50 1.89028 -0.00051 0.00075 -0.00544 -0.00470 1.88558 A51 2.16425 -0.00001 0.00130 -0.00320 -0.00190 2.16235 A52 1.86307 0.00072 0.00108 -0.00252 -0.00145 1.86162 A53 1.90253 -0.00007 0.00097 -0.00201 -0.00104 1.90149 D1 3.12769 -0.00021 0.00266 0.00212 0.00478 3.13247 D2 0.74176 0.00004 0.00125 0.00828 0.00953 0.75129 D3 -1.20665 0.00028 0.00179 0.01137 0.01316 -1.19348 D4 0.73541 0.00007 0.00152 -0.00498 -0.00346 0.73195 D5 3.10963 -0.00054 0.00193 -0.00488 -0.00295 3.10668 D6 -1.18380 0.00030 0.00201 -0.00693 -0.00492 -1.18872 D7 2.70748 -0.00135 0.00740 0.01248 0.01998 2.72746 D8 0.60112 -0.00121 0.00804 0.00649 0.01445 0.61557 D9 -1.49426 0.00127 0.00993 0.01140 0.02132 -1.47294 D10 1.58421 -0.00099 0.03969 -0.13241 -0.09268 1.49152 D11 -2.71286 -0.00140 0.03899 -0.12371 -0.08474 -2.79761 D12 -0.59408 -0.00040 0.04223 -0.13416 -0.09193 -0.68601 D13 -2.96989 0.00078 -0.00138 0.02900 0.02763 -2.94225 D14 1.34191 0.00093 -0.00165 0.03168 0.03004 1.37195 D15 -0.60727 -0.00042 -0.00226 0.03086 0.02858 -0.57869 D16 -0.55080 -0.00021 0.00229 0.02928 0.03160 -0.51920 D17 1.45573 -0.00017 0.00354 0.02309 0.02662 1.48235 D18 -2.68293 -0.00085 0.00218 0.01596 0.01813 -2.66480 D19 1.56446 0.00104 0.00060 0.05445 0.05508 1.61954 D20 -2.71219 0.00108 0.00186 0.04826 0.05010 -2.66210 D21 -0.56766 0.00040 0.00049 0.04113 0.04161 -0.52605 D22 -2.55963 0.00028 -0.00019 0.04195 0.04180 -2.51784 D23 -0.55310 0.00032 0.00107 0.03576 0.03681 -0.51629 D24 1.59143 -0.00036 -0.00030 0.02863 0.02832 1.61975 D25 0.37471 0.00002 -0.00753 -0.01147 -0.01899 0.35572 D26 -1.78366 -0.00101 -0.00713 -0.02846 -0.03565 -1.81931 D27 2.43760 -0.00032 -0.00736 -0.01494 -0.02232 2.41528 D28 1.13151 0.00009 -0.00165 0.00431 0.00264 1.13415 D29 -0.98993 0.00007 -0.00124 0.00242 0.00118 -0.98875 D30 -3.06645 -0.00025 -0.00098 -0.00358 -0.00457 -3.07102 D31 -3.08944 0.00015 -0.00233 0.02374 0.02143 -3.06801 D32 1.07231 0.00013 -0.00192 0.02185 0.01996 1.09227 D33 -1.00421 -0.00019 -0.00166 0.01585 0.01421 -0.99000 D34 -1.05009 0.00019 -0.00050 0.01001 0.00948 -1.04061 D35 3.11166 0.00017 -0.00010 0.00812 0.00801 3.11967 D36 1.03514 -0.00015 0.00016 0.00212 0.00226 1.03740 D37 2.56021 0.00150 0.00518 -0.02808 -0.02295 2.53726 D38 0.51472 -0.00034 0.00246 -0.03457 -0.03217 0.48256 D39 -1.52947 0.00004 0.00234 -0.03444 -0.03215 -1.56162 D40 0.52317 0.00093 0.00383 -0.02216 -0.01832 0.50485 D41 -1.52232 -0.00090 0.00111 -0.02865 -0.02754 -1.54986 D42 2.71667 -0.00052 0.00099 -0.02852 -0.02752 2.68915 D43 -1.56755 0.00161 0.00402 -0.01223 -0.00822 -1.57576 D44 2.67015 -0.00022 0.00130 -0.01872 -0.01744 2.65272 D45 0.62596 0.00016 0.00118 -0.01859 -0.01742 0.60854 D46 1.72512 0.00006 -0.00893 0.01571 0.00674 1.73186 D47 -2.41277 0.00136 -0.00501 0.02281 0.01778 -2.39499 D48 -0.38056 0.00016 -0.00827 0.02282 0.01452 -0.36604 D49 -2.45747 -0.00011 -0.01035 0.02252 0.01213 -2.44533 D50 -0.31217 0.00118 -0.00643 0.02962 0.02317 -0.28900 D51 1.72004 -0.00002 -0.00969 0.02963 0.01991 1.73995 D52 -0.41200 -0.00017 -0.01102 0.02927 0.01823 -0.39377 D53 1.73330 0.00113 -0.00710 0.03638 0.02927 1.76257 D54 -2.51767 -0.00007 -0.01036 0.03639 0.02600 -2.49167 D55 1.04342 0.00060 0.00773 -0.02695 -0.01919 1.02423 D56 -3.12347 0.00080 0.00611 -0.01061 -0.00450 -3.12796 D57 -1.06017 -0.00001 0.00602 -0.02054 -0.01449 -1.07466 D58 -1.06504 -0.00064 0.00420 -0.03617 -0.03195 -1.09699 D59 1.05126 -0.00044 0.00257 -0.01984 -0.01726 1.03400 D60 3.11456 -0.00125 0.00248 -0.02977 -0.02725 3.08731 D61 -3.13599 0.00051 0.00629 -0.03038 -0.02412 3.12307 D62 -1.01970 0.00071 0.00467 -0.01404 -0.00943 -1.02913 D63 1.04360 -0.00010 0.00458 -0.02397 -0.01942 1.02418 D64 -0.03763 -0.00079 0.00889 -0.01134 -0.00251 -0.04013 D65 2.14426 0.00365 0.01444 0.00848 0.02285 2.16711 D66 -2.06778 0.00150 0.01272 -0.00609 0.00657 -2.06121 D67 -1.53126 -0.00067 -0.00116 0.00131 0.00015 -1.53111 D68 2.80207 -0.00023 0.00045 -0.00308 -0.00263 2.79944 D69 0.43514 -0.00039 -0.00271 0.00724 0.00453 0.43966 Item Value Threshold Converged? Maximum Force 0.008822 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.248816 0.001800 NO RMS Displacement 0.067890 0.001200 NO Predicted change in Energy=-6.748586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.803126 -8.435486 2.571664 2 8 0 1.738333 -7.419315 2.695177 3 8 0 2.706783 -9.807626 3.086435 4 8 0 4.161795 -7.724326 3.148142 5 8 0 7.460062 -6.935551 5.323460 6 6 0 6.555201 -5.323419 2.240983 7 6 0 7.039574 -5.174290 3.680656 8 6 0 6.575217 -6.468741 4.347280 9 6 0 6.540966 -7.470500 3.181262 10 6 0 5.368761 -8.432051 3.182536 11 8 0 6.562866 -6.712358 1.987947 12 6 0 5.181186 -4.719148 1.969233 13 1 0 7.262162 -4.884775 1.540314 14 1 0 8.124226 -5.162104 3.708918 15 1 0 6.676961 -4.292648 4.189928 16 1 0 5.579079 -6.346212 4.752636 17 1 0 7.451835 -8.062738 3.227648 18 1 0 5.453322 -9.095891 2.330100 19 1 0 5.419476 -9.031697 4.086931 20 8 0 3.217526 -8.559322 0.983742 21 1 0 3.252086 -7.681982 0.633283 22 1 0 5.213027 -3.638053 2.097522 23 1 0 4.425016 -5.133176 2.623099 24 1 0 4.882508 -4.930486 0.945556 25 15 0 7.362937 -6.370703 6.863305 26 8 0 8.575321 -6.829044 7.562302 27 8 0 6.093637 -7.234098 7.431105 28 8 0 6.925230 -4.957611 6.810005 29 1 0 5.292781 -6.768648 7.234831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.477038 0.000000 3 O 1.468687 2.606724 0.000000 4 O 1.638309 2.484226 2.541851 0.000000 5 O 5.613309 6.315067 5.987216 4.028986 0.000000 6 C 4.885937 5.272693 5.969357 3.509371 3.594357 7 C 5.460105 5.840759 6.371340 3.881735 2.444924 8 C 4.609726 5.198892 5.263332 2.973051 1.397780 9 C 3.908229 4.827441 4.491337 2.392902 2.391635 10 C 2.637359 3.800416 2.997928 1.399580 3.346132 11 O 4.176785 4.927076 5.065247 2.852240 3.461274 12 C 4.453006 4.435215 5.767445 3.385274 4.621316 13 H 5.792602 6.186299 6.883054 4.501160 4.307788 14 H 6.349998 6.848525 7.163592 4.751874 2.488568 15 H 5.898176 6.033272 6.884402 4.380387 2.980449 16 H 4.102148 4.487317 4.796634 2.546034 2.052135 17 H 4.709538 5.774221 5.057677 3.308354 2.379715 18 H 2.741902 4.092106 2.936339 2.053881 4.201699 19 H 3.081686 4.252948 2.993620 2.042622 3.175976 20 O 1.645769 2.533108 2.498087 2.504693 6.282426 21 H 2.127593 2.571351 3.291454 2.674674 6.345232 22 H 5.389600 5.169974 6.732224 4.348163 5.131211 23 H 3.679459 3.528440 5.001748 2.656880 4.444323 24 H 4.387833 4.375075 5.753576 3.629925 5.461695 25 P 6.593436 7.078775 6.910642 5.087440 1.643050 26 O 7.797780 8.413188 7.958963 6.305993 2.503510 27 O 5.990406 6.436769 6.080295 4.723993 2.529509 28 O 6.859365 7.063688 7.428520 5.357287 2.531425 29 H 5.542730 5.802235 5.756037 4.346662 2.894530 6 7 8 9 10 6 C 0.000000 7 C 1.526275 0.000000 8 C 2.397634 1.528273 0.000000 9 C 2.343989 2.402204 1.537626 0.000000 10 C 3.457998 3.694961 2.582005 1.516128 0.000000 11 O 1.411820 2.336272 2.371910 1.413952 2.410450 12 C 1.525422 2.567047 3.264891 3.299691 3.910619 13 H 1.087722 2.171274 3.295437 3.146237 4.343389 14 H 2.154691 1.085089 2.124673 2.848478 4.308388 15 H 2.208099 1.080805 2.184145 3.336862 4.456554 16 H 2.882242 2.157681 1.082413 2.158349 2.619193 17 H 3.046527 2.952677 2.136085 1.087464 2.116039 18 H 3.931110 4.440625 3.497082 2.132919 1.083735 19 H 4.295197 4.203494 2.823520 2.124926 1.086314 20 O 4.815786 5.774065 5.192109 4.130360 3.078750 21 H 4.365557 5.469924 5.129223 4.165772 3.397294 22 H 2.159276 2.864020 3.863906 4.198281 4.917715 23 H 2.172532 2.820644 3.062662 3.201855 3.476521 24 H 2.151844 3.491869 4.099173 3.768360 4.183476 25 P 4.807817 3.415439 2.638275 3.929712 4.666257 26 O 5.887633 4.490423 3.803498 4.872738 5.659859 27 O 5.549874 4.382177 3.213669 4.279855 4.473352 28 O 4.598554 3.138925 2.910505 4.430582 5.258599 29 H 5.349851 4.269124 3.173726 4.299068 4.381070 11 12 13 14 15 11 O 0.000000 12 C 2.425341 0.000000 13 H 2.007349 2.131165 0.000000 14 H 2.793363 3.447347 2.350088 0.000000 15 H 3.273642 2.711223 2.777324 1.755534 0.000000 16 H 2.957263 3.248536 3.909934 2.994867 2.395644 17 H 2.037315 4.233090 3.603126 3.016190 3.967365 18 H 2.651299 4.400019 4.650717 4.950712 5.294091 19 H 3.330526 4.810355 5.203625 4.736276 4.904127 20 O 3.951075 4.424261 5.492826 6.560745 6.360174 21 H 3.706285 3.779494 4.972704 6.288646 5.988913 22 H 3.359378 1.089145 2.462469 3.659837 2.636240 23 H 2.732697 1.082014 3.046888 3.855385 2.869268 24 H 2.661813 1.087100 2.453279 4.265976 3.762027 25 P 4.952369 5.607104 5.527421 3.462720 3.454826 26 O 5.927649 6.874172 6.462887 4.222646 4.627092 27 O 5.488202 6.081907 6.448736 4.719229 4.415612 28 O 5.144190 5.150887 5.280954 3.331088 2.714520 29 H 5.398711 5.651498 6.313079 4.798971 4.161486 16 17 18 19 20 16 H 0.000000 17 H 2.962982 0.000000 18 H 3.666774 2.422200 0.000000 19 H 2.771366 2.409923 1.758329 0.000000 20 O 4.967831 4.817788 2.664464 3.834253 0.000000 21 H 4.916121 4.951121 3.118296 4.294996 0.945379 22 H 3.810216 5.085989 5.468074 5.752544 5.425994 23 H 2.708919 4.255519 4.104433 4.281380 3.985473 24 H 4.121086 4.649772 4.426442 5.193891 3.992752 25 P 2.763635 4.011096 5.623454 4.308850 7.519557 26 O 4.135797 4.644722 6.500878 5.185484 8.658942 27 O 2.868329 4.494485 5.467772 3.856081 7.183085 28 O 2.823668 4.769948 6.273869 5.126461 7.788756 29 H 2.534110 4.732198 5.431227 3.879010 6.825636 21 22 23 24 25 21 H 0.000000 22 H 4.726801 0.000000 23 H 3.439701 1.769912 0.000000 24 H 3.213491 1.762570 1.750581 0.000000 25 P 7.578372 5.899337 5.304922 6.576208 0.000000 26 O 8.779273 7.165979 6.670587 7.811704 1.472599 27 O 7.381422 6.492621 5.505914 6.988263 1.636757 28 O 7.685446 5.184628 4.879762 6.210090 1.480289 29 H 6.969867 6.016554 4.969492 6.565222 2.140546 26 27 28 29 26 O 0.000000 27 O 2.517944 0.000000 28 O 2.605957 2.501940 0.000000 29 H 3.299387 0.946857 2.474918 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.214708 0.986224 0.256885 2 8 0 3.536195 0.828137 1.689818 3 8 0 3.344530 2.243783 -0.490599 4 8 0 1.699207 0.390861 0.075616 5 8 0 -2.223032 0.061476 -0.784775 6 6 0 -0.012361 -2.670932 -0.032261 7 6 0 -1.358883 -1.995923 0.214228 8 6 0 -1.109368 -0.545366 -0.197168 9 6 0 0.007930 -0.666138 -1.246622 10 6 0 1.082145 0.401729 -1.180544 11 8 0 0.574162 -1.953109 -1.097135 12 6 0 0.908887 -2.709021 1.182960 13 1 0 -0.142394 -3.689825 -0.390157 14 1 0 -2.107565 -2.402787 -0.457600 15 1 0 -1.728473 -2.081971 1.226225 16 1 0 -0.755000 0.029433 0.648791 17 1 0 -0.454047 -0.607146 -2.229309 18 1 0 1.804911 0.227364 -1.969016 19 1 0 0.615540 1.367215 -1.354314 20 8 0 4.052791 -0.149771 -0.589099 21 1 0 4.002351 -0.957601 -0.100625 22 1 0 0.473674 -3.327956 1.966379 23 1 0 1.096180 -1.718039 1.574919 24 1 0 1.867557 -3.139207 0.904251 25 15 0 -3.374110 0.761015 0.156118 26 8 0 -4.521349 1.051991 -0.720081 27 8 0 -2.649177 2.180077 0.529892 28 8 0 -3.472209 -0.010241 1.415799 29 1 0 -2.120738 2.060211 1.306373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6387677 0.2121427 0.1831225 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1695.6678601477 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.79D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.006616 0.002078 0.002420 Ang= -0.84 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) = -1589.61197840 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 15 -0.001402297 0.004103973 -0.000414144 2 8 0.003110525 -0.002753044 -0.001273973 3 8 -0.000854172 -0.003113877 0.000944493 4 8 0.000054502 -0.000036660 -0.001269630 5 8 -0.000949835 0.001459963 0.004231304 6 6 0.000986307 0.000135733 -0.001740208 7 6 0.000958536 -0.001235154 -0.000305483 8 6 -0.000448959 -0.000462481 -0.001361947 9 6 0.001386411 -0.000037957 0.001103346 10 6 -0.001761668 -0.000204739 0.003287758 11 8 -0.001978907 0.001581574 -0.001885761 12 6 -0.000292138 -0.001176623 -0.000957403 13 1 0.000386795 0.001344924 0.000388340 14 1 0.000250307 0.000295947 0.000490765 15 1 0.000023494 -0.000125925 -0.000305906 16 1 0.000558951 -0.000365387 0.000119849 17 1 0.000060010 0.000865137 -0.000306005 18 1 -0.000387603 0.000397668 -0.000422384 19 1 -0.000103186 -0.000729837 -0.000844283 20 8 -0.000961997 -0.001214540 0.002077069 21 1 0.000166770 0.002448547 -0.001671306 22 1 0.000047527 -0.000248517 0.000177734 23 1 0.000089904 -0.000291019 0.000565164 24 1 -0.000077132 0.000152923 0.000018269 25 15 0.004609354 -0.002258744 0.004305456 26 8 -0.004122324 0.001704364 -0.003520580 27 8 0.000757981 -0.000927314 -0.000809567 28 8 0.000116546 -0.000030341 -0.001001484 29 1 -0.000223702 0.000721407 0.000380516 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609354 RMS 0.001563747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005595477 RMS 0.001039827 Search for a local minimum. Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.22D-04 DEPred=-6.75D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 4.6086D+00 7.4006D-01 Trust test= 9.22D-01 RLast= 2.47D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00245 0.00349 0.00532 0.00687 Eigenvalues --- 0.01144 0.02318 0.02742 0.03010 0.03225 Eigenvalues --- 0.03692 0.03763 0.04122 0.04434 0.04900 Eigenvalues --- 0.05223 0.05388 0.05458 0.05548 0.05737 Eigenvalues --- 0.05943 0.06301 0.06571 0.06782 0.07412 Eigenvalues --- 0.07713 0.08283 0.11308 0.12424 0.13510 Eigenvalues --- 0.15395 0.15549 0.15942 0.15991 0.16007 Eigenvalues --- 0.16065 0.16156 0.16340 0.16485 0.16641 Eigenvalues --- 0.17521 0.18407 0.18553 0.19778 0.20006 Eigenvalues --- 0.21146 0.21474 0.22784 0.23398 0.23816 Eigenvalues --- 0.24436 0.24877 0.25502 0.25859 0.26153 Eigenvalues --- 0.27232 0.28762 0.32726 0.33654 0.33704 Eigenvalues --- 0.33878 0.34111 0.34401 0.34520 0.34645 Eigenvalues --- 0.34968 0.35066 0.35145 0.36740 0.38604 Eigenvalues --- 0.40214 0.41237 0.45734 0.47889 0.49978 Eigenvalues --- 0.54390 0.56447 0.59665 0.64503 1.15772 Eigenvalues --- 1.39285 RFO step: Lambda=-5.52836310D-04 EMin= 2.30711795D-03 Quartic linear search produced a step of -0.01524. Iteration 1 RMS(Cart)= 0.04390623 RMS(Int)= 0.00043943 Iteration 2 RMS(Cart)= 0.00082901 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79120 -0.00424 -0.00003 -0.00326 -0.00329 2.78791 R2 2.77542 0.00330 0.00007 0.00350 0.00357 2.77899 R3 3.09596 0.00030 -0.00000 -0.00033 -0.00033 3.09562 R4 3.11005 -0.00068 0.00005 -0.00278 -0.00273 3.10732 R5 2.64482 -0.00034 0.00008 -0.00305 -0.00296 2.64186 R6 2.64142 0.00240 -0.00002 0.00272 0.00270 2.64412 R7 3.10491 -0.00094 -0.00001 -0.00186 -0.00187 3.10305 R8 2.88424 0.00096 0.00001 0.00256 0.00257 2.88681 R9 2.66795 -0.00108 0.00004 -0.00284 -0.00280 2.66515 R10 2.88263 -0.00038 -0.00001 -0.00130 -0.00132 2.88131 R11 2.05550 0.00054 0.00002 0.00087 0.00089 2.05639 R12 2.88802 0.00054 -0.00005 0.00164 0.00160 2.88962 R13 2.05052 0.00027 -0.00002 0.00107 0.00106 2.05158 R14 2.04242 -0.00025 0.00006 -0.00243 -0.00238 2.04005 R15 2.90569 0.00078 -0.00011 -0.00023 -0.00035 2.90534 R16 2.04546 -0.00051 -0.00005 -0.00064 -0.00069 2.04477 R17 2.86507 0.00235 -0.00004 0.00493 0.00490 2.86996 R18 2.67198 0.00242 -0.00010 0.01187 0.01177 2.68375 R19 2.05501 -0.00043 -0.00003 -0.00087 -0.00090 2.05411 R20 2.04796 0.00006 -0.00002 0.00041 0.00039 2.04835 R21 2.05284 -0.00030 0.00001 -0.00059 -0.00058 2.05225 R22 2.05819 -0.00022 -0.00000 -0.00079 -0.00079 2.05740 R23 2.04471 0.00039 0.00005 -0.00090 -0.00085 2.04386 R24 2.05432 -0.00003 -0.00001 0.00016 0.00015 2.05447 R25 1.78651 0.00290 0.00010 0.00247 0.00256 1.78907 R26 2.78281 -0.00560 -0.00005 -0.00314 -0.00320 2.77961 R27 3.09302 -0.00045 -0.00000 -0.00110 -0.00110 3.09192 R28 2.79734 -0.00003 -0.00000 -0.00013 -0.00013 2.79721 R29 1.78930 0.00046 0.00003 0.00070 0.00073 1.79003 A1 2.17263 0.00005 0.00004 -0.00002 0.00002 2.17265 A2 1.84397 0.00005 0.00001 -0.00045 -0.00044 1.84353 A3 1.89017 -0.00173 -0.00012 -0.00488 -0.00500 1.88517 A4 1.91412 0.00113 0.00001 0.00076 0.00077 1.91488 A5 1.85917 0.00040 0.00004 0.00320 0.00324 1.86242 A6 1.73488 0.00007 0.00000 0.00172 0.00173 1.73661 A7 2.09940 -0.00022 -0.00006 -0.00085 -0.00091 2.09849 A8 2.09703 0.00473 -0.00027 0.01010 0.00982 2.10686 A9 1.83740 0.00006 -0.00006 -0.00260 -0.00267 1.83473 A10 1.99895 0.00056 -0.00007 0.00125 0.00114 2.00009 A11 1.94115 -0.00054 0.00001 -0.00211 -0.00210 1.93905 A12 1.94193 -0.00124 -0.00022 -0.00953 -0.00976 1.93218 A13 1.85225 0.00080 0.00016 0.01323 0.01339 1.86565 A14 1.88697 0.00034 0.00019 0.00056 0.00077 1.88774 A15 1.80520 0.00085 -0.00015 0.00703 0.00688 1.81207 A16 1.92079 0.00011 0.00009 0.00290 0.00298 1.92377 A17 2.00170 -0.00044 -0.00008 -0.00258 -0.00267 1.99903 A18 1.87745 0.00026 0.00010 -0.00059 -0.00052 1.87694 A19 1.96432 -0.00071 -0.00004 -0.00131 -0.00136 1.96297 A20 1.89013 0.00001 0.00009 -0.00481 -0.00472 1.88541 A21 1.97703 -0.00020 -0.00001 0.00281 0.00280 1.97983 A22 1.90299 0.00134 -0.00009 0.00387 0.00378 1.90678 A23 1.93783 -0.00040 0.00016 -0.00814 -0.00799 1.92984 A24 1.80063 -0.00095 -0.00005 -0.00454 -0.00459 1.79604 A25 1.92527 0.00025 -0.00008 0.00598 0.00591 1.93118 A26 1.91478 -0.00005 0.00005 0.00039 0.00045 1.91523 A27 2.01504 0.00102 -0.00034 0.00376 0.00344 2.01848 A28 1.86536 0.00045 0.00002 0.00311 0.00312 1.86848 A29 1.87948 -0.00064 0.00012 -0.00209 -0.00198 1.87750 A30 1.93130 -0.00118 0.00003 -0.00225 -0.00222 1.92907 A31 1.87777 0.00041 0.00020 0.00071 0.00090 1.87867 A32 1.89129 -0.00012 -0.00002 -0.00377 -0.00378 1.88751 A33 1.92413 0.00053 -0.00026 0.00598 0.00566 1.92980 A34 1.93661 -0.00092 -0.00011 -0.00804 -0.00815 1.92845 A35 1.91755 0.00029 0.00017 0.00632 0.00639 1.92395 A36 1.90445 -0.00082 0.00013 -0.01005 -0.00991 1.89454 A37 1.89093 0.00115 0.00003 0.00907 0.00903 1.89996 A38 1.88923 -0.00020 0.00005 -0.00314 -0.00304 1.88619 A39 1.95644 -0.00035 -0.00009 -0.00152 -0.00161 1.95483 A40 1.92398 -0.00010 0.00011 -0.00394 -0.00383 1.92016 A41 1.95008 -0.00074 -0.00015 -0.00099 -0.00115 1.94893 A42 1.91582 0.00042 0.00000 0.00365 0.00365 1.91947 A43 1.90611 0.00022 0.00000 -0.00114 -0.00114 1.90497 A44 1.88801 -0.00001 0.00003 0.00065 0.00069 1.88869 A45 1.87827 0.00024 0.00001 0.00196 0.00196 1.88023 A46 1.87240 0.00114 0.00007 0.00492 0.00499 1.87739 A47 1.86417 -0.00135 -0.00003 -0.00291 -0.00294 1.86123 A48 1.76156 0.00023 -0.00008 -0.00366 -0.00374 1.75782 A49 1.88800 -0.00102 -0.00004 -0.00330 -0.00335 1.88465 A50 1.88558 0.00078 0.00007 0.00452 0.00458 1.89017 A51 2.16235 0.00044 0.00003 0.00490 0.00491 2.16726 A52 1.86162 0.00092 0.00002 -0.00125 -0.00124 1.86038 A53 1.90149 -0.00043 0.00002 -0.00254 -0.00253 1.89897 D1 3.13247 0.00083 -0.00007 0.00563 0.00556 3.13803 D2 0.75129 -0.00017 -0.00015 0.00544 0.00530 0.75659 D3 -1.19348 -0.00100 -0.00020 0.00088 0.00068 -1.19281 D4 0.73195 0.00012 0.00005 -0.00247 -0.00242 0.72953 D5 3.10668 -0.00084 0.00004 -0.00375 -0.00371 3.10297 D6 -1.18872 0.00055 0.00008 -0.00124 -0.00116 -1.18988 D7 2.72746 -0.00162 -0.00030 -0.00341 -0.00374 2.72372 D8 0.61557 -0.00034 -0.00022 0.01054 0.01031 0.62588 D9 -1.47294 0.00031 -0.00032 0.01545 0.01516 -1.45778 D10 1.49152 -0.00034 0.00141 -0.05153 -0.05012 1.44140 D11 -2.79761 -0.00077 0.00129 -0.05308 -0.05178 -2.84939 D12 -0.68601 -0.00021 0.00140 -0.05522 -0.05381 -0.73982 D13 -2.94225 0.00098 -0.00042 0.02291 0.02249 -2.91976 D14 1.37195 0.00049 -0.00046 0.02043 0.01997 1.39192 D15 -0.57869 -0.00028 -0.00044 0.02450 0.02406 -0.55463 D16 -0.51920 -0.00020 -0.00048 -0.00031 -0.00080 -0.52000 D17 1.48235 0.00058 -0.00041 0.00385 0.00346 1.48580 D18 -2.66480 0.00035 -0.00028 -0.00211 -0.00238 -2.66718 D19 1.61954 -0.00137 -0.00084 -0.01341 -0.01426 1.60528 D20 -2.66210 -0.00059 -0.00076 -0.00925 -0.01001 -2.67210 D21 -0.52605 -0.00082 -0.00063 -0.01521 -0.01584 -0.54190 D22 -2.51784 -0.00091 -0.00064 -0.01339 -0.01404 -2.53188 D23 -0.51629 -0.00014 -0.00056 -0.00923 -0.00979 -0.52608 D24 1.61975 -0.00036 -0.00043 -0.01519 -0.01562 1.60413 D25 0.35572 -0.00015 0.00029 0.00257 0.00285 0.35857 D26 -1.81931 -0.00014 0.00054 0.00848 0.00898 -1.81033 D27 2.41528 -0.00036 0.00034 0.00505 0.00541 2.42068 D28 1.13415 -0.00004 -0.00004 -0.00422 -0.00426 1.12989 D29 -0.98875 0.00025 -0.00002 0.00064 0.00061 -0.98814 D30 -3.07102 0.00014 0.00007 -0.00358 -0.00352 -3.07453 D31 -3.06801 -0.00049 -0.00033 -0.01380 -0.01411 -3.08213 D32 1.09227 -0.00020 -0.00030 -0.00894 -0.00924 1.08303 D33 -0.99000 -0.00030 -0.00022 -0.01316 -0.01337 -1.00337 D34 -1.04061 -0.00001 -0.00014 -0.00278 -0.00292 -1.04353 D35 3.11967 0.00028 -0.00012 0.00208 0.00195 3.12162 D36 1.03740 0.00018 -0.00003 -0.00214 -0.00217 1.03523 D37 2.53726 0.00075 0.00035 -0.00093 -0.00058 2.53668 D38 0.48256 -0.00018 0.00049 -0.00416 -0.00367 0.47889 D39 -1.56162 0.00027 0.00049 -0.00489 -0.00439 -1.56601 D40 0.50485 0.00011 0.00028 -0.00728 -0.00700 0.49784 D41 -1.54986 -0.00082 0.00042 -0.01051 -0.01009 -1.55995 D42 2.68915 -0.00037 0.00042 -0.01123 -0.01081 2.67834 D43 -1.57576 0.00036 0.00013 -0.00016 -0.00004 -1.57581 D44 2.65272 -0.00057 0.00027 -0.00340 -0.00313 2.64958 D45 0.60854 -0.00012 0.00027 -0.00412 -0.00385 0.60469 D46 1.73186 0.00078 -0.00010 0.00264 0.00253 1.73439 D47 -2.39499 0.00029 -0.00027 0.00468 0.00441 -2.39058 D48 -0.36604 0.00006 -0.00022 0.00083 0.00061 -0.36543 D49 -2.44533 0.00067 -0.00018 0.00529 0.00510 -2.44024 D50 -0.28900 0.00019 -0.00035 0.00733 0.00698 -0.28202 D51 1.73995 -0.00005 -0.00030 0.00349 0.00318 1.74313 D52 -0.39377 0.00044 -0.00028 0.00998 0.00970 -0.38407 D53 1.76257 -0.00004 -0.00045 0.01202 0.01158 1.77415 D54 -2.49167 -0.00028 -0.00040 0.00818 0.00778 -2.48389 D55 1.02423 0.00111 0.00029 0.03127 0.03158 1.05581 D56 -3.12796 -0.00023 0.00007 0.01855 0.01862 -3.10934 D57 -1.07466 -0.00027 0.00022 0.01433 0.01452 -1.06014 D58 -1.09699 0.00070 0.00049 0.02615 0.02666 -1.07033 D59 1.03400 -0.00064 0.00026 0.01342 0.01370 1.04770 D60 3.08731 -0.00069 0.00042 0.00921 0.00960 3.09691 D61 3.12307 0.00126 0.00037 0.03154 0.03193 -3.12819 D62 -1.02913 -0.00008 0.00014 0.01882 0.01897 -1.01016 D63 1.02418 -0.00013 0.00030 0.01461 0.01487 1.03905 D64 -0.04013 -0.00003 0.00004 -0.00646 -0.00645 -0.04658 D65 2.16711 0.00079 -0.00035 -0.00106 -0.00143 2.16568 D66 -2.06121 0.00054 -0.00010 -0.00375 -0.00386 -2.06507 D67 -1.53111 -0.00051 -0.00000 -0.00528 -0.00529 -1.53640 D68 2.79944 0.00062 0.00004 -0.00203 -0.00198 2.79746 D69 0.43966 -0.00123 -0.00007 -0.01081 -0.01088 0.42878 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.198760 0.001800 NO RMS Displacement 0.043874 0.001200 NO Predicted change in Energy=-2.820995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.792232 -8.443268 2.511994 2 8 0 1.727833 -7.424702 2.589998 3 8 0 2.679508 -9.808048 3.047968 4 8 0 4.136391 -7.723607 3.110997 5 8 0 7.447363 -6.955189 5.338950 6 6 0 6.546530 -5.322052 2.255387 7 6 0 7.030487 -5.185696 3.697907 8 6 0 6.563175 -6.480359 4.363997 9 6 0 6.520504 -7.473798 3.191402 10 6 0 5.340664 -8.430043 3.182512 11 8 0 6.550087 -6.708250 1.995590 12 6 0 5.167981 -4.727293 1.989582 13 1 0 7.251198 -4.868421 1.561250 14 1 0 8.115594 -5.174297 3.730224 15 1 0 6.671763 -4.305527 4.209808 16 1 0 5.570414 -6.360069 4.777257 17 1 0 7.427958 -8.070687 3.233781 18 1 0 5.441834 -9.094611 2.332191 19 1 0 5.369895 -9.032059 4.085912 20 8 0 3.241622 -8.589502 0.937044 21 1 0 3.284378 -7.717863 0.569992 22 1 0 5.193066 -3.648654 2.135304 23 1 0 4.416390 -5.155579 2.638788 24 1 0 4.869981 -4.924650 0.962836 25 15 0 7.413327 -6.353587 6.866458 26 8 0 8.637936 -6.823927 7.531802 27 8 0 6.142616 -7.175220 7.488777 28 8 0 7.001804 -4.933813 6.789375 29 1 0 5.348469 -6.691227 7.308918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.475299 0.000000 3 O 1.470578 2.606868 0.000000 4 O 1.638133 2.482325 2.543890 0.000000 5 O 5.645910 6.363192 6.009978 4.064083 0.000000 6 C 4.889027 5.268107 5.975467 3.508319 3.603747 7 C 5.475488 5.861634 6.381189 3.893744 2.449063 8 C 4.637126 5.236353 5.280939 3.000826 1.399209 9 C 3.911710 4.830507 4.496948 2.398513 2.395826 10 C 2.635198 3.796621 2.999791 1.398013 3.356129 11 O 4.171143 4.911289 5.069283 2.846227 3.470466 12 C 4.441347 4.412611 5.755584 3.361494 4.623566 13 H 5.793602 6.172557 6.892793 4.500647 4.320196 14 H 6.364623 6.867891 7.175524 4.766180 2.491206 15 H 5.920662 6.065929 6.896790 4.395312 2.982821 16 H 4.146014 4.547854 4.820408 2.586906 2.047585 17 H 4.706352 5.772624 5.059716 3.312092 2.382530 18 H 2.734404 4.080302 2.941389 2.047040 4.199985 19 H 3.077050 4.252760 2.986246 2.045492 3.193645 20 O 1.644325 2.525980 2.501366 2.505286 6.303651 21 H 2.130679 2.566944 3.297743 2.680050 6.376133 22 H 5.375334 5.145204 6.714839 4.321317 5.126244 23 H 3.669177 3.518471 4.982936 2.626052 4.440300 24 H 4.370080 4.332553 5.743999 3.603736 5.469585 25 P 6.684508 7.194460 6.994513 5.169019 1.642061 26 O 7.873563 8.516566 8.031974 6.373135 2.498659 27 O 6.131997 6.599287 6.216565 4.846713 2.524388 28 O 6.952176 7.187077 7.512558 5.433599 2.527492 29 H 5.710908 5.992929 5.915540 4.489708 2.890641 6 7 8 9 10 6 C 0.000000 7 C 1.527635 0.000000 8 C 2.405865 1.529120 0.000000 9 C 2.346660 2.398341 1.537440 0.000000 10 C 3.460243 3.694174 2.586834 1.518719 0.000000 11 O 1.410337 2.333845 2.379381 1.420178 2.415794 12 C 1.524726 2.568547 3.264606 3.288917 3.894003 13 H 1.088193 2.171331 3.305618 3.159003 4.354743 14 H 2.158457 1.085648 2.125434 2.849973 4.312784 15 H 2.206528 1.079548 2.182993 3.331361 4.454076 16 H 2.896568 2.162397 1.082048 2.158240 2.623127 17 H 3.047813 2.948995 2.134100 1.086990 2.118623 18 H 3.931724 4.434931 3.495705 2.128100 1.083942 19 H 4.301098 4.207448 2.830623 2.133595 1.086006 20 O 4.830805 5.793423 5.217778 4.132553 3.077910 21 H 4.384302 5.498095 5.164920 4.171795 3.400113 22 H 2.155585 2.860130 3.855234 4.184395 4.896950 23 H 2.170762 2.820664 3.056153 3.179122 3.445582 24 H 2.153934 3.495217 4.105488 3.766814 4.175678 25 P 4.803892 3.398567 2.645967 3.944369 4.709466 26 O 5.871130 4.468383 3.802324 4.872877 5.689283 27 O 5.566484 4.372324 3.228615 4.324278 4.556493 28 O 4.573298 3.101845 2.909752 4.430415 5.290791 29 H 5.371048 4.258545 3.192575 4.352013 4.477808 11 12 13 14 15 11 O 0.000000 12 C 2.415459 0.000000 13 H 2.016229 2.131474 0.000000 14 H 2.795134 3.452255 2.354822 0.000000 15 H 3.269654 2.714526 2.769016 1.751972 0.000000 16 H 2.969622 3.255616 3.923359 2.996710 2.399189 17 H 2.039610 4.223010 3.617059 3.018008 3.962435 18 H 2.652592 4.389287 4.661420 4.946953 5.288998 19 H 3.341016 4.792325 5.220067 4.748442 4.904112 20 O 3.950388 4.442449 5.505704 6.574274 6.389780 21 H 3.703580 3.808767 4.983731 6.308521 6.030479 22 H 3.349948 1.088727 2.460341 3.662312 2.630893 23 H 2.716091 1.081567 3.046258 3.856902 2.877047 24 H 2.659053 1.087180 2.455902 4.272559 3.764646 25 P 4.959468 5.609842 5.511555 3.423430 3.435441 26 O 5.917951 6.866780 6.433859 4.176855 4.609102 27 O 5.528037 6.097819 6.456458 4.692873 4.389393 28 O 5.131573 5.142331 5.234478 3.264470 2.675413 29 H 5.447533 5.673177 6.322869 4.771279 4.128819 16 17 18 19 20 16 H 0.000000 17 H 2.959562 0.000000 18 H 3.670504 2.409559 0.000000 19 H 2.767255 2.426106 1.756310 0.000000 20 O 5.014068 4.803080 2.653772 3.826326 0.000000 21 H 4.977012 4.938574 3.107313 4.293971 0.946736 22 H 3.804481 5.075015 5.455190 5.728629 5.445726 23 H 2.712124 4.233369 4.081851 4.246226 4.008471 24 H 4.135316 4.647363 4.426141 5.184045 4.010406 25 P 2.785881 4.018083 5.653280 4.368211 7.586857 26 O 4.148780 4.635887 6.512068 5.237376 8.702201 27 O 2.888638 4.534199 5.546669 3.952777 7.303504 28 O 2.851614 4.760655 6.293825 5.173728 7.858295 29 H 2.562856 4.778486 5.527457 3.983431 6.974456 21 22 23 24 25 21 H 0.000000 22 H 4.759386 0.000000 23 H 3.482337 1.768487 0.000000 24 H 3.235816 1.762734 1.751539 0.000000 25 P 7.652121 5.884730 5.318839 6.585076 0.000000 26 O 8.827600 7.146446 6.674311 7.807436 1.470908 27 O 7.505570 6.480586 5.530027 7.019442 1.636175 28 O 7.762146 5.155924 4.894989 6.204297 1.480220 29 H 7.122330 6.003972 5.003708 6.604733 2.138553 26 27 28 29 26 O 0.000000 27 O 2.520294 0.000000 28 O 2.607807 2.500254 0.000000 29 H 3.299679 0.947242 2.468186 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.261274 0.964419 0.260131 2 8 0 3.611934 0.756804 1.678031 3 8 0 3.385640 2.246608 -0.449182 4 8 0 1.737794 0.385985 0.093092 5 8 0 -2.222018 0.109961 -0.778962 6 6 0 -0.019659 -2.647146 -0.047543 7 6 0 -1.364202 -1.965117 0.198851 8 6 0 -1.112278 -0.508623 -0.192774 9 6 0 0.013181 -0.622749 -1.233945 10 6 0 1.097606 0.437090 -1.148676 11 8 0 0.573838 -1.920754 -1.100713 12 6 0 0.902815 -2.688396 1.165769 13 1 0 -0.156788 -3.666071 -0.404126 14 1 0 -2.115284 -2.360686 -0.477930 15 1 0 -1.738264 -2.062564 1.206821 16 1 0 -0.765398 0.061067 0.659256 17 1 0 -0.441865 -0.549952 -2.218415 18 1 0 1.808497 0.268242 -1.949335 19 1 0 0.646713 1.413583 -1.298893 20 8 0 4.074548 -0.150957 -0.633360 21 1 0 4.031475 -0.975162 -0.169530 22 1 0 0.460696 -3.301422 1.949387 23 1 0 1.094168 -1.697894 1.555740 24 1 0 1.859099 -3.126305 0.890597 25 15 0 -3.418637 0.741779 0.151238 26 8 0 -4.547140 1.024398 -0.748861 27 8 0 -2.742832 2.165646 0.590507 28 8 0 -3.520681 -0.075022 1.381471 29 1 0 -2.236037 2.032495 1.379618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6516191 0.2075182 0.1803886 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1692.5879011385 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.81D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 -0.006854 0.000345 -0.000060 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) = -1589.61224953 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 15 -0.001120946 0.001817764 0.000001172 2 8 0.001178855 -0.001229890 -0.000242612 3 8 -0.000300698 -0.000797607 -0.000131827 4 8 0.000102460 0.000573452 0.000412804 5 8 -0.000133461 0.000873723 0.000978566 6 6 -0.000454071 -0.000800472 0.000637242 7 6 0.001015515 0.000036956 0.000124022 8 6 -0.000186892 0.000427018 -0.001481464 9 6 0.000838069 0.000273356 -0.000645926 10 6 -0.000170487 -0.000811454 -0.000610106 11 8 -0.000462590 -0.001845147 0.000954188 12 6 0.000189603 0.000762909 -0.000211723 13 1 0.000486341 -0.000100667 0.000154527 14 1 -0.000177890 -0.000000309 0.000013860 15 1 -0.000222578 0.000637443 0.000092347 16 1 -0.000242425 0.000329696 -0.000223423 17 1 -0.000062706 0.000516080 -0.000240439 18 1 -0.000138007 -0.000202969 -0.000122845 19 1 0.000147842 0.000100434 -0.000207652 20 8 -0.000018787 -0.000943289 0.000620222 21 1 -0.000038191 0.001013412 -0.000504603 22 1 -0.000389658 0.000369748 -0.000090006 23 1 -0.000122062 -0.000510205 0.000351916 24 1 0.000128671 -0.000069370 0.000232460 25 15 0.002511515 -0.001782545 0.000647709 26 8 -0.003102860 0.001513929 -0.001560964 27 8 0.000020200 -0.000961424 0.000291263 28 8 0.000381349 0.000272433 0.000332521 29 1 0.000343889 0.000536996 0.000428770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102860 RMS 0.000785328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773471 RMS 0.000597405 Search for a local minimum. Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -2.71D-04 DEPred=-2.82D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.6086D+00 4.0541D-01 Trust test= 9.61D-01 RLast= 1.35D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00266 0.00388 0.00501 0.00693 Eigenvalues --- 0.01160 0.02151 0.02723 0.03007 0.03204 Eigenvalues --- 0.03604 0.03758 0.04115 0.04396 0.04930 Eigenvalues --- 0.05264 0.05406 0.05421 0.05633 0.05779 Eigenvalues --- 0.05944 0.06314 0.06614 0.06844 0.07422 Eigenvalues --- 0.07720 0.08350 0.11344 0.12426 0.13395 Eigenvalues --- 0.14980 0.15623 0.15939 0.15981 0.16028 Eigenvalues --- 0.16066 0.16179 0.16357 0.16497 0.16663 Eigenvalues --- 0.17700 0.18424 0.18961 0.19734 0.20210 Eigenvalues --- 0.21139 0.21407 0.22899 0.23410 0.23588 Eigenvalues --- 0.24227 0.24907 0.25413 0.25843 0.26519 Eigenvalues --- 0.27262 0.29992 0.32796 0.33167 0.33732 Eigenvalues --- 0.33797 0.34202 0.34379 0.34519 0.34777 Eigenvalues --- 0.34883 0.35043 0.35336 0.36767 0.38810 Eigenvalues --- 0.39546 0.41174 0.45642 0.47949 0.49954 Eigenvalues --- 0.53818 0.56239 0.58900 0.64454 1.10757 Eigenvalues --- 1.38318 RFO step: Lambda=-2.56537252D-04 EMin= 2.30698323D-03 Quartic linear search produced a step of -0.01811. Iteration 1 RMS(Cart)= 0.03359991 RMS(Int)= 0.00053884 Iteration 2 RMS(Cart)= 0.00077165 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78791 -0.00171 0.00006 -0.00227 -0.00221 2.78570 R2 2.77899 0.00072 -0.00006 0.00225 0.00219 2.78118 R3 3.09562 0.00040 0.00001 0.00049 0.00050 3.09612 R4 3.10732 -0.00013 0.00005 -0.00159 -0.00154 3.10578 R5 2.64186 0.00038 0.00005 -0.00243 -0.00238 2.63948 R6 2.64412 0.00064 -0.00005 0.00244 0.00239 2.64651 R7 3.10305 -0.00003 0.00003 -0.00162 -0.00158 3.10146 R8 2.88681 -0.00033 -0.00005 -0.00042 -0.00046 2.88635 R9 2.66515 0.00051 0.00005 -0.00052 -0.00047 2.66468 R10 2.88131 0.00034 0.00002 0.00052 0.00054 2.88185 R11 2.05639 0.00017 -0.00002 0.00085 0.00084 2.05722 R12 2.88962 -0.00031 -0.00003 0.00100 0.00098 2.89059 R13 2.05158 -0.00018 -0.00002 0.00010 0.00008 2.05166 R14 2.04005 0.00064 0.00004 -0.00005 -0.00001 2.04004 R15 2.90534 0.00084 0.00001 0.00314 0.00314 2.90848 R16 2.04477 0.00017 0.00001 0.00110 0.00111 2.04588 R17 2.86996 0.00059 -0.00009 0.00545 0.00536 2.87532 R18 2.68375 -0.00204 -0.00021 -0.00366 -0.00388 2.67987 R19 2.05411 -0.00035 0.00002 -0.00086 -0.00084 2.05327 R20 2.04835 0.00021 -0.00001 0.00108 0.00107 2.04942 R21 2.05225 -0.00022 0.00001 -0.00056 -0.00055 2.05170 R22 2.05740 0.00035 0.00001 0.00067 0.00069 2.05808 R23 2.04386 0.00050 0.00002 0.00068 0.00070 2.04456 R24 2.05447 -0.00024 -0.00000 -0.00046 -0.00047 2.05401 R25 1.78907 0.00113 -0.00005 0.00303 0.00298 1.79205 R26 2.77961 -0.00377 0.00006 -0.00276 -0.00271 2.77691 R27 3.09192 0.00020 0.00002 0.00053 0.00055 3.09247 R28 2.79721 0.00014 0.00000 -0.00025 -0.00025 2.79696 R29 1.79003 -0.00010 -0.00001 -0.00017 -0.00019 1.78984 A1 2.17265 -0.00005 -0.00000 0.00135 0.00134 2.17399 A2 1.84353 0.00016 0.00001 -0.00023 -0.00023 1.84329 A3 1.88517 -0.00023 0.00009 -0.00314 -0.00305 1.88212 A4 1.91488 0.00067 -0.00001 0.00282 0.00281 1.91769 A5 1.86242 -0.00033 -0.00006 0.00014 0.00008 1.86250 A6 1.73661 -0.00028 -0.00003 -0.00171 -0.00175 1.73486 A7 2.09849 0.00025 0.00002 0.00218 0.00220 2.10069 A8 2.10686 0.00334 -0.00018 0.01927 0.01909 2.12594 A9 1.83473 0.00054 0.00005 0.00244 0.00248 1.83721 A10 2.00009 -0.00040 -0.00002 -0.00090 -0.00092 1.99917 A11 1.93905 -0.00034 0.00004 -0.00346 -0.00342 1.93563 A12 1.93218 -0.00008 0.00018 -0.00170 -0.00151 1.93066 A13 1.86565 -0.00026 -0.00024 0.00253 0.00229 1.86793 A14 1.88774 0.00052 -0.00001 0.00129 0.00127 1.88901 A15 1.81207 -0.00085 -0.00012 -0.00012 -0.00026 1.81182 A16 1.92377 0.00025 -0.00005 0.00141 0.00136 1.92513 A17 1.99903 0.00011 0.00005 -0.00059 -0.00054 1.99850 A18 1.87694 0.00027 0.00001 0.00007 0.00008 1.87701 A19 1.96297 0.00038 0.00002 0.00205 0.00207 1.96504 A20 1.88541 -0.00014 0.00009 -0.00260 -0.00252 1.88289 A21 1.97983 -0.00035 -0.00005 0.00204 0.00199 1.98182 A22 1.90678 -0.00012 -0.00007 -0.00304 -0.00310 1.90368 A23 1.92984 0.00035 0.00014 -0.00146 -0.00133 1.92851 A24 1.79604 0.00033 0.00008 -0.00145 -0.00138 1.79465 A25 1.93118 -0.00017 -0.00011 0.00367 0.00357 1.93475 A26 1.91523 -0.00004 -0.00001 0.00011 0.00010 1.91533 A27 2.01848 0.00091 -0.00006 0.00963 0.00958 2.02805 A28 1.86848 -0.00007 -0.00006 0.00068 0.00062 1.86910 A29 1.87750 -0.00015 0.00004 -0.00063 -0.00061 1.87689 A30 1.92907 -0.00088 0.00004 -0.00631 -0.00627 1.92280 A31 1.87867 0.00007 -0.00002 0.00063 0.00058 1.87925 A32 1.88751 0.00010 0.00007 -0.00477 -0.00471 1.88280 A33 1.92980 -0.00077 -0.00010 0.00097 0.00086 1.93066 A34 1.92845 0.00026 0.00015 -0.00119 -0.00105 1.92741 A35 1.92395 0.00022 -0.00012 0.00208 0.00195 1.92590 A36 1.89454 0.00013 0.00018 -0.00473 -0.00455 1.88999 A37 1.89996 0.00029 -0.00016 0.00526 0.00509 1.90505 A38 1.88619 -0.00011 0.00006 -0.00246 -0.00240 1.88378 A39 1.95483 -0.00009 0.00003 0.00075 0.00074 1.95557 A40 1.92016 0.00078 0.00007 0.00293 0.00300 1.92316 A41 1.94893 -0.00063 0.00002 -0.00264 -0.00262 1.94631 A42 1.91947 -0.00020 -0.00007 -0.00031 -0.00038 1.91909 A43 1.90497 0.00001 0.00002 0.00044 0.00046 1.90543 A44 1.88869 -0.00016 -0.00001 -0.00016 -0.00017 1.88852 A45 1.88023 0.00020 -0.00004 -0.00026 -0.00030 1.87993 A46 1.87739 0.00008 -0.00009 0.00207 0.00198 1.87937 A47 1.86123 -0.00049 0.00005 -0.00313 -0.00308 1.85816 A48 1.75782 0.00142 0.00007 0.00361 0.00367 1.76149 A49 1.88465 0.00045 0.00006 0.00214 0.00220 1.88685 A50 1.89017 -0.00060 -0.00008 -0.00050 -0.00058 1.88959 A51 2.16726 -0.00058 -0.00009 -0.00085 -0.00094 2.16632 A52 1.86038 0.00026 0.00002 -0.00020 -0.00018 1.86020 A53 1.89897 -0.00065 0.00005 -0.00616 -0.00612 1.89285 D1 3.13803 0.00015 -0.00010 0.00015 0.00005 3.13808 D2 0.75659 -0.00043 -0.00010 -0.00365 -0.00375 0.75284 D3 -1.19281 -0.00016 -0.00001 -0.00394 -0.00395 -1.19676 D4 0.72953 0.00010 0.00004 -0.00452 -0.00447 0.72506 D5 3.10297 -0.00040 0.00007 -0.00507 -0.00500 3.09797 D6 -1.18988 0.00012 0.00002 -0.00263 -0.00261 -1.19250 D7 2.72372 -0.00051 0.00007 -0.01588 -0.01582 2.70791 D8 0.62588 -0.00034 -0.00019 -0.00982 -0.01001 0.61587 D9 -1.45778 -0.00050 -0.00027 -0.00733 -0.00760 -1.46539 D10 1.44140 -0.00013 0.00091 0.00077 0.00169 1.44308 D11 -2.84939 -0.00000 0.00094 -0.00176 -0.00083 -2.85022 D12 -0.73982 0.00008 0.00097 -0.00451 -0.00353 -0.74335 D13 -2.91976 0.00049 -0.00041 0.02195 0.02154 -2.89822 D14 1.39192 0.00073 -0.00036 0.02208 0.02172 1.41364 D15 -0.55463 -0.00030 -0.00044 0.02006 0.01962 -0.53500 D16 -0.52000 -0.00014 0.00001 0.00574 0.00575 -0.51425 D17 1.48580 -0.00016 -0.00006 0.00637 0.00631 1.49211 D18 -2.66718 -0.00008 0.00004 0.00362 0.00366 -2.66352 D19 1.60528 -0.00010 0.00026 0.00479 0.00505 1.61033 D20 -2.67210 -0.00012 0.00018 0.00543 0.00561 -2.66650 D21 -0.54190 -0.00003 0.00029 0.00267 0.00296 -0.53894 D22 -2.53188 0.00003 0.00025 0.00308 0.00334 -2.52854 D23 -0.52608 0.00001 0.00018 0.00372 0.00389 -0.52218 D24 1.60413 0.00009 0.00028 0.00096 0.00124 1.60537 D25 0.35857 0.00021 -0.00005 -0.01075 -0.01080 0.34777 D26 -1.81033 0.00039 -0.00016 -0.01023 -0.01039 -1.82072 D27 2.42068 -0.00003 -0.00010 -0.01233 -0.01243 2.40825 D28 1.12989 -0.00025 0.00008 -0.00607 -0.00599 1.12390 D29 -0.98814 -0.00038 -0.00001 -0.00688 -0.00688 -0.99502 D30 -3.07453 -0.00009 0.00006 -0.00464 -0.00458 -3.07911 D31 -3.08213 0.00012 0.00026 -0.00476 -0.00451 -3.08663 D32 1.08303 -0.00000 0.00017 -0.00556 -0.00540 1.07763 D33 -1.00337 0.00028 0.00024 -0.00333 -0.00309 -1.00646 D34 -1.04353 0.00007 0.00005 -0.00190 -0.00185 -1.04538 D35 3.12162 -0.00006 -0.00004 -0.00271 -0.00274 3.11888 D36 1.03523 0.00023 0.00004 -0.00048 -0.00044 1.03479 D37 2.53668 0.00000 0.00001 -0.00342 -0.00342 2.53326 D38 0.47889 0.00011 0.00007 0.00010 0.00016 0.47905 D39 -1.56601 0.00006 0.00008 -0.00090 -0.00082 -1.56683 D40 0.49784 0.00001 0.00013 -0.00499 -0.00487 0.49297 D41 -1.55995 0.00012 0.00018 -0.00147 -0.00129 -1.56124 D42 2.67834 0.00007 0.00020 -0.00247 -0.00227 2.67607 D43 -1.57581 -0.00021 0.00000 -0.00304 -0.00304 -1.57885 D44 2.64958 -0.00010 0.00006 0.00048 0.00054 2.65012 D45 0.60469 -0.00015 0.00007 -0.00052 -0.00044 0.60425 D46 1.73439 0.00058 -0.00005 -0.00595 -0.00600 1.72839 D47 -2.39058 0.00001 -0.00008 -0.00702 -0.00710 -2.39768 D48 -0.36543 0.00002 -0.00001 -0.01253 -0.01255 -0.37798 D49 -2.44024 0.00030 -0.00009 -0.00581 -0.00591 -2.44615 D50 -0.28202 -0.00028 -0.00013 -0.00689 -0.00701 -0.28903 D51 1.74313 -0.00027 -0.00006 -0.01239 -0.01246 1.73067 D52 -0.38407 0.00026 -0.00018 -0.00229 -0.00247 -0.38654 D53 1.77415 -0.00032 -0.00021 -0.00336 -0.00357 1.77058 D54 -2.48389 -0.00031 -0.00014 -0.00887 -0.00902 -2.49291 D55 1.05581 -0.00029 -0.00057 -0.04229 -0.04287 1.01294 D56 -3.10934 -0.00036 -0.00034 -0.04620 -0.04655 3.12729 D57 -1.06014 -0.00026 -0.00026 -0.04887 -0.04915 -1.10929 D58 -1.07033 -0.00017 -0.00048 -0.04528 -0.04574 -1.11607 D59 1.04770 -0.00024 -0.00025 -0.04919 -0.04942 0.99828 D60 3.09691 -0.00014 -0.00017 -0.05186 -0.05202 3.04488 D61 -3.12819 0.00016 -0.00058 -0.03638 -0.03695 3.11805 D62 -1.01016 0.00009 -0.00034 -0.04029 -0.04063 -1.05079 D63 1.03905 0.00019 -0.00027 -0.04296 -0.04323 0.99582 D64 -0.04658 0.00009 0.00012 0.01156 0.01167 -0.03491 D65 2.16568 0.00061 0.00003 0.01996 0.01997 2.18565 D66 -2.06507 0.00025 0.00007 0.01432 0.01440 -2.05067 D67 -1.53640 -0.00080 0.00010 -0.01429 -0.01420 -1.55060 D68 2.79746 -0.00067 0.00004 -0.01222 -0.01218 2.78528 D69 0.42878 0.00034 0.00020 -0.01057 -0.01037 0.41841 Item Value Threshold Converged? Maximum Force 0.003773 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.163214 0.001800 NO RMS Displacement 0.033669 0.001200 NO Predicted change in Energy=-1.313914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.791849 -8.454646 2.524851 2 8 0 1.720157 -7.450878 2.655146 3 8 0 2.694577 -9.845695 2.995522 4 8 0 4.134365 -7.749366 3.144991 5 8 0 7.425816 -6.940958 5.349911 6 6 0 6.554650 -5.333203 2.243362 7 6 0 7.025034 -5.182379 3.688669 8 6 0 6.550136 -6.470357 4.363483 9 6 0 6.518654 -7.475141 3.198040 10 6 0 5.345660 -8.444063 3.177954 11 8 0 6.551029 -6.721619 1.997106 12 6 0 5.181765 -4.733620 1.958149 13 1 0 7.270267 -4.889025 1.553633 14 1 0 8.109777 -5.170683 3.732501 15 1 0 6.663568 -4.295557 4.186968 16 1 0 5.553432 -6.348489 4.768242 17 1 0 7.431163 -8.062880 3.247718 18 1 0 5.442615 -9.077729 2.303182 19 1 0 5.392937 -9.078869 4.057479 20 8 0 3.230030 -8.520729 0.942211 21 1 0 3.258873 -7.631494 0.613987 22 1 0 5.207071 -3.653698 2.096875 23 1 0 4.422353 -5.156903 2.602129 24 1 0 4.894394 -4.937240 0.929858 25 15 0 7.403989 -6.348212 6.880202 26 8 0 8.642897 -6.808238 7.522731 27 8 0 6.152603 -7.186652 7.519783 28 8 0 6.976586 -4.932494 6.819123 29 1 0 5.354753 -6.701182 7.362192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474128 0.000000 3 O 1.471737 2.607777 0.000000 4 O 1.638396 2.481420 2.547534 0.000000 5 O 5.634347 6.330587 6.030362 4.043370 0.000000 6 C 4.897072 5.294000 5.985691 3.536744 3.604782 7 C 5.475587 5.861397 6.401548 3.903968 2.452132 8 C 4.630625 5.216180 5.303731 2.992747 1.400472 9 C 3.911737 4.829172 4.503788 2.400593 2.395588 10 C 2.636020 3.795263 3.004346 1.396755 3.362108 11 O 4.172929 4.929723 5.062500 2.866037 3.471982 12 C 4.458574 4.455561 5.778889 3.405931 4.627327 13 H 5.806302 6.211292 6.898157 4.532974 4.318142 14 H 6.365782 6.869296 7.191889 4.774795 2.493529 15 H 5.920377 6.061340 6.926505 4.405835 2.988579 16 H 4.134615 4.513805 4.852426 2.571216 2.048213 17 H 4.711608 5.774191 5.067276 3.313264 2.382846 18 H 2.732019 4.077649 2.936124 2.045656 4.216804 19 H 3.082897 4.255139 2.999487 2.045535 3.220814 20 O 1.643508 2.521596 2.501666 2.503011 6.287139 21 H 2.132391 2.562538 3.300428 2.680739 6.345805 22 H 5.391249 5.185443 6.742479 4.361622 5.129440 23 H 3.679623 3.544996 5.012459 2.664301 4.444541 24 H 4.397368 4.401224 5.761866 3.659578 5.473559 25 P 6.684159 7.167491 7.035744 5.158049 1.641223 26 O 7.869194 8.487090 8.068722 6.354304 2.494002 27 O 6.152384 6.586433 6.284695 4.850643 2.527802 28 O 6.954017 7.163171 7.556128 5.432516 2.528698 29 H 5.748302 5.994049 6.002692 4.513626 2.897597 6 7 8 9 10 6 C 0.000000 7 C 1.527390 0.000000 8 C 2.405837 1.529636 0.000000 9 C 2.345336 2.398727 1.539104 0.000000 10 C 3.465915 3.704012 2.598414 1.521555 0.000000 11 O 1.410090 2.335663 2.379679 1.418127 2.411250 12 C 1.525011 2.567825 3.267159 3.292497 3.909241 13 H 1.088636 2.169003 3.303704 3.155470 4.356699 14 H 2.159251 1.085691 2.125975 2.850937 4.320055 15 H 2.205941 1.079544 2.184898 3.332976 4.468231 16 H 2.899700 2.165849 1.082635 2.160215 2.638866 17 H 3.037786 2.942221 2.134777 1.086544 2.121201 18 H 3.906619 4.426891 3.502832 2.127656 1.084509 19 H 4.320949 4.240564 2.870032 2.139584 1.085715 20 O 4.786064 5.752361 5.189627 4.122750 3.079012 21 H 4.335799 5.443877 5.122438 4.162686 3.404244 22 H 2.158279 2.859312 3.856800 4.187630 4.912793 23 H 2.169443 2.820490 3.058592 3.181794 3.462584 24 H 2.153725 3.494389 4.108736 3.771447 4.189914 25 P 4.822022 3.418867 2.660424 3.951215 4.726092 26 O 5.865853 4.467765 3.804558 4.864166 5.694276 27 O 5.606918 4.410860 3.260881 4.346802 4.591701 28 O 4.612611 3.140785 2.928659 4.448257 5.314992 29 H 5.432637 4.311771 3.236430 4.392476 4.532722 11 12 13 14 15 11 O 0.000000 12 C 2.414237 0.000000 13 H 2.018012 2.132985 0.000000 14 H 2.801195 3.451464 2.351930 0.000000 15 H 3.270159 2.712061 2.766721 1.750402 0.000000 16 H 2.968774 3.262294 3.925719 2.999147 2.405164 17 H 2.034120 4.219805 3.601273 3.010039 3.957792 18 H 2.621739 4.365589 4.631131 4.941832 5.282854 19 H 3.338104 4.830420 5.229570 4.770822 4.950893 20 O 3.921561 4.379907 5.466866 6.543734 6.337958 21 H 3.684995 3.728533 4.949279 6.269928 5.957065 22 H 3.350869 1.089091 2.465345 3.660904 2.627138 23 H 2.710286 1.081936 3.046591 3.856815 2.876921 24 H 2.658471 1.086933 2.456867 4.271767 3.761715 25 P 4.971076 5.636647 5.524440 3.434054 3.466283 26 O 5.908971 6.873721 6.418537 4.163129 4.621539 27 O 5.556524 6.155621 6.490240 4.715736 4.441528 28 O 5.160805 5.185557 5.273853 3.296678 2.726152 29 H 5.496876 5.753687 6.379065 4.806999 4.193099 16 17 18 19 20 16 H 0.000000 17 H 2.962601 0.000000 18 H 3.679341 2.424126 0.000000 19 H 2.825936 2.417087 1.755000 0.000000 20 O 4.975473 4.813991 2.656695 3.833351 0.000000 21 H 4.916192 4.952842 3.116682 4.301948 0.948314 22 H 3.810258 5.070692 5.433061 5.771567 5.378655 23 H 2.718688 4.232543 4.062410 4.294402 3.936024 24 H 4.142360 4.645137 4.396614 5.213794 3.951158 25 P 2.808013 4.016935 5.678588 4.412322 7.576378 26 O 4.164537 4.617159 6.529631 5.265546 8.691087 27 O 2.938112 4.544561 5.594031 4.018100 7.320223 28 O 2.869934 4.770837 6.318999 5.227527 7.839018 29 H 2.625346 4.805684 5.590105 4.071361 7.002954 21 22 23 24 25 21 H 0.000000 22 H 4.670899 0.000000 23 H 3.380828 1.769375 0.000000 24 H 3.167604 1.762718 1.751445 0.000000 25 P 7.621959 5.913296 5.348951 6.610257 0.000000 26 O 8.797512 7.155133 6.689710 7.811394 1.469476 27 O 7.500772 6.540928 5.594370 7.076020 1.636464 28 O 7.720732 5.202512 4.935332 6.246518 1.480088 29 H 7.127164 6.085436 5.090420 6.685682 2.134543 26 27 28 29 26 O 0.000000 27 O 2.518882 0.000000 28 O 2.605776 2.500220 0.000000 29 H 3.293801 0.947144 2.460391 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.256759 0.978742 0.256159 2 8 0 3.577973 0.827087 1.686850 3 8 0 3.423782 2.224476 -0.509518 4 8 0 1.725286 0.421794 0.086620 5 8 0 -2.215621 0.103222 -0.759907 6 6 0 -0.008974 -2.657514 -0.050333 7 6 0 -1.351958 -1.977521 0.208362 8 6 0 -1.103316 -0.518862 -0.179294 9 6 0 0.015860 -0.630555 -1.229917 10 6 0 1.106023 0.428927 -1.165334 11 8 0 0.582642 -1.923908 -1.099221 12 6 0 0.918585 -2.708609 1.159081 13 1 0 -0.151757 -3.673899 -0.413245 14 1 0 -2.108738 -2.370346 -0.463723 15 1 0 -1.719288 -2.081384 1.218161 16 1 0 -0.751062 0.051216 0.671016 17 1 0 -0.448002 -0.567205 -2.210426 18 1 0 1.829052 0.221325 -1.946544 19 1 0 0.668780 1.402511 -1.364656 20 8 0 4.061551 -0.193833 -0.567550 21 1 0 3.995622 -0.995545 -0.065344 22 1 0 0.479361 -3.322771 1.943941 23 1 0 1.115359 -1.719261 1.550304 24 1 0 1.871786 -3.148362 0.877213 25 15 0 -3.422387 0.742519 0.150383 26 8 0 -4.546121 0.991366 -0.763212 27 8 0 -2.768454 2.184556 0.563803 28 8 0 -3.525717 -0.047548 1.397691 29 1 0 -2.276568 2.071911 1.365327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6467455 0.2074884 0.1800273 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1691.0102713702 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.82D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.004778 0.000678 -0.000719 Ang= 0.56 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) = -1589.61230997 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 15 -0.000322303 0.000347481 -0.000536636 2 8 -0.000097850 -0.000362370 0.000459131 3 8 0.000096353 0.000833687 -0.000292544 4 8 -0.000688769 0.001024479 0.000709559 5 8 -0.000100403 0.000642828 -0.000589925 6 6 -0.000160150 -0.000032378 0.000199612 7 6 0.001329857 -0.000752494 0.001022432 8 6 -0.000887803 -0.001250523 0.000266859 9 6 0.000388923 -0.001457672 -0.000000289 10 6 0.001495177 -0.000476587 -0.000793327 11 8 -0.000848705 0.000534002 -0.000075821 12 6 0.000141613 0.000533309 -0.000120590 13 1 0.000068722 -0.000328402 0.000040986 14 1 -0.000200102 -0.000188721 -0.000143958 15 1 -0.000596177 0.000691403 0.000271767 16 1 0.000272900 0.000652656 -0.000485171 17 1 0.000003599 -0.000057873 0.000310725 18 1 0.000226067 -0.000001834 0.000250300 19 1 0.000078317 0.000575064 0.000374666 20 8 0.000317262 0.000080711 -0.000813368 21 1 -0.000145860 -0.000731998 0.000439182 22 1 -0.000332420 -0.000035397 -0.000039788 23 1 -0.000096131 -0.000320700 0.000512675 24 1 0.000128392 -0.000057601 -0.000045474 25 15 0.001379074 -0.001066078 -0.000436888 26 8 -0.001412689 0.000834508 -0.000387866 27 8 0.000124736 -0.000492915 -0.000240833 28 8 -0.000106549 0.000512070 -0.000241421 29 1 -0.000055082 0.000351345 0.000386006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495177 RMS 0.000573258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843367 RMS 0.000455565 Search for a local minimum. Step number 12 out of a maximum of 161 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 11 12 DE= -6.04D-05 DEPred=-1.31D-04 R= 4.60D-01 Trust test= 4.60D-01 RLast= 1.54D-01 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00315 0.00355 0.00510 0.00704 Eigenvalues --- 0.01168 0.01895 0.02707 0.03000 0.03192 Eigenvalues --- 0.03502 0.03754 0.04143 0.04409 0.04923 Eigenvalues --- 0.05236 0.05402 0.05487 0.05622 0.05778 Eigenvalues --- 0.05952 0.06570 0.06778 0.06965 0.07453 Eigenvalues --- 0.07800 0.08509 0.11363 0.12343 0.13217 Eigenvalues --- 0.15179 0.15651 0.15852 0.15944 0.16011 Eigenvalues --- 0.16096 0.16181 0.16352 0.16649 0.16983 Eigenvalues --- 0.17716 0.18411 0.19620 0.19818 0.20511 Eigenvalues --- 0.21434 0.22450 0.22859 0.23415 0.23754 Eigenvalues --- 0.24763 0.24828 0.25369 0.26051 0.26373 Eigenvalues --- 0.27156 0.29633 0.32648 0.33389 0.33747 Eigenvalues --- 0.33793 0.34051 0.34432 0.34551 0.34709 Eigenvalues --- 0.34975 0.35078 0.35449 0.36800 0.38357 Eigenvalues --- 0.41043 0.42256 0.46652 0.47938 0.49913 Eigenvalues --- 0.53955 0.56484 0.59684 0.64607 1.07199 Eigenvalues --- 1.37264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-1.82164718D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59808 0.40192 Iteration 1 RMS(Cart)= 0.04132026 RMS(Int)= 0.00044122 Iteration 2 RMS(Cart)= 0.00079227 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78570 -0.00014 0.00089 -0.00273 -0.00184 2.78386 R2 2.78118 -0.00089 -0.00088 0.00123 0.00035 2.78153 R3 3.09612 0.00033 -0.00020 0.00049 0.00029 3.09641 R4 3.10578 0.00043 0.00062 -0.00179 -0.00117 3.10461 R5 2.63948 0.00132 0.00096 -0.00008 0.00088 2.64036 R6 2.64651 -0.00143 -0.00096 -0.00076 -0.00172 2.64479 R7 3.10146 -0.00081 0.00064 -0.00251 -0.00187 3.09959 R8 2.88635 -0.00007 0.00019 -0.00040 -0.00021 2.88614 R9 2.66468 -0.00003 0.00019 0.00066 0.00085 2.66554 R10 2.88185 0.00013 -0.00022 0.00120 0.00098 2.88283 R11 2.05722 -0.00011 -0.00034 0.00040 0.00006 2.05728 R12 2.89059 -0.00086 -0.00039 -0.00065 -0.00105 2.88955 R13 2.05166 -0.00021 -0.00003 -0.00023 -0.00026 2.05140 R14 2.04004 0.00089 0.00000 0.00098 0.00099 2.04103 R15 2.90848 -0.00044 -0.00126 0.00078 -0.00049 2.90800 R16 2.04588 -0.00036 -0.00045 0.00004 -0.00041 2.04548 R17 2.87532 -0.00156 -0.00215 0.00134 -0.00081 2.87451 R18 2.67987 -0.00002 0.00156 -0.00010 0.00146 2.68133 R19 2.05327 0.00005 0.00034 -0.00097 -0.00063 2.05264 R20 2.04942 -0.00018 -0.00043 0.00048 0.00005 2.04948 R21 2.05170 -0.00003 0.00022 -0.00031 -0.00009 2.05161 R22 2.05808 -0.00005 -0.00028 0.00046 0.00018 2.05827 R23 2.04456 0.00050 -0.00028 0.00070 0.00042 2.04498 R24 2.05401 0.00002 0.00019 -0.00028 -0.00009 2.05391 R25 1.79205 -0.00084 -0.00120 0.00092 -0.00028 1.79178 R26 2.77691 -0.00162 0.00109 -0.00406 -0.00297 2.77393 R27 3.09247 0.00008 -0.00022 0.00043 0.00022 3.09268 R28 2.79696 0.00053 0.00010 0.00064 0.00074 2.79770 R29 1.78984 0.00016 0.00007 0.00033 0.00041 1.79025 A1 2.17399 -0.00031 -0.00054 -0.00118 -0.00172 2.17227 A2 1.84329 0.00008 0.00009 0.00035 0.00044 1.84373 A3 1.88212 0.00070 0.00123 0.00056 0.00179 1.88391 A4 1.91769 -0.00039 -0.00113 -0.00093 -0.00206 1.91563 A5 1.86250 -0.00043 -0.00003 -0.00035 -0.00038 1.86211 A6 1.73486 0.00058 0.00070 0.00242 0.00312 1.73799 A7 2.10069 -0.00027 -0.00088 0.00057 -0.00032 2.10037 A8 2.12594 -0.00184 -0.00767 0.00649 -0.00118 2.12476 A9 1.83721 0.00036 -0.00100 0.00232 0.00132 1.83853 A10 1.99917 -0.00044 0.00037 -0.00169 -0.00132 1.99785 A11 1.93563 0.00002 0.00137 -0.00240 -0.00103 1.93460 A12 1.93066 -0.00014 0.00061 -0.00072 -0.00011 1.93055 A13 1.86793 -0.00022 -0.00092 0.00067 -0.00025 1.86768 A14 1.88901 0.00041 -0.00051 0.00191 0.00141 1.89041 A15 1.81182 -0.00054 0.00010 -0.00139 -0.00129 1.81053 A16 1.92513 0.00025 -0.00055 0.00162 0.00108 1.92621 A17 1.99850 -0.00009 0.00022 -0.00152 -0.00131 1.99719 A18 1.87701 0.00022 -0.00003 0.00047 0.00044 1.87745 A19 1.96504 0.00012 -0.00083 0.00166 0.00083 1.96587 A20 1.88289 0.00005 0.00101 -0.00067 0.00034 1.88323 A21 1.98182 -0.00101 -0.00080 -0.00169 -0.00248 1.97934 A22 1.90368 0.00026 0.00125 -0.00172 -0.00048 1.90320 A23 1.92851 0.00054 0.00053 -0.00011 0.00043 1.92894 A24 1.79465 0.00060 0.00055 -0.00000 0.00055 1.79520 A25 1.93475 -0.00042 -0.00144 0.00119 -0.00025 1.93450 A26 1.91533 0.00006 -0.00004 0.00244 0.00240 1.91773 A27 2.02805 0.00004 -0.00385 0.00332 -0.00053 2.02753 A28 1.86910 -0.00023 -0.00025 -0.00074 -0.00100 1.86810 A29 1.87689 -0.00008 0.00024 -0.00032 -0.00007 1.87682 A30 1.92280 -0.00036 0.00252 -0.00432 -0.00179 1.92101 A31 1.87925 0.00023 -0.00023 0.00207 0.00185 1.88110 A32 1.88280 0.00045 0.00189 -0.00014 0.00176 1.88456 A33 1.93066 -0.00094 -0.00035 -0.00033 -0.00067 1.92999 A34 1.92741 0.00040 0.00042 0.00090 0.00132 1.92873 A35 1.92590 0.00040 -0.00078 0.00067 -0.00011 1.92579 A36 1.88999 0.00004 0.00183 -0.00260 -0.00077 1.88922 A37 1.90505 -0.00003 -0.00205 0.00191 -0.00013 1.90492 A38 1.88378 0.00015 0.00097 -0.00060 0.00036 1.88414 A39 1.95557 -0.00034 -0.00030 -0.00037 -0.00067 1.95490 A40 1.92316 0.00061 -0.00121 0.00423 0.00302 1.92618 A41 1.94631 -0.00057 0.00105 -0.00367 -0.00262 1.94369 A42 1.91909 -0.00019 0.00015 -0.00087 -0.00072 1.91837 A43 1.90543 -0.00004 -0.00019 0.00005 -0.00014 1.90529 A44 1.88852 -0.00010 0.00007 -0.00016 -0.00009 1.88843 A45 1.87993 0.00030 0.00012 0.00044 0.00055 1.88049 A46 1.87937 -0.00033 -0.00080 0.00073 -0.00007 1.87930 A47 1.85816 0.00044 0.00124 0.00023 0.00147 1.85963 A48 1.76149 0.00037 -0.00148 0.00327 0.00180 1.76329 A49 1.88685 -0.00041 -0.00088 0.00132 0.00044 1.88729 A50 1.88959 -0.00023 0.00023 -0.00053 -0.00030 1.88929 A51 2.16632 -0.00020 0.00038 -0.00162 -0.00124 2.16508 A52 1.86020 0.00016 0.00007 -0.00157 -0.00150 1.85869 A53 1.89285 -0.00007 0.00246 -0.00599 -0.00353 1.88932 D1 3.13808 -0.00058 -0.00002 -0.00172 -0.00174 3.13634 D2 0.75284 0.00007 0.00151 0.00029 0.00179 0.75463 D3 -1.19676 0.00041 0.00159 -0.00013 0.00146 -1.19529 D4 0.72506 0.00020 0.00180 -0.00360 -0.00180 0.72326 D5 3.09797 -0.00000 0.00201 -0.00497 -0.00296 3.09501 D6 -1.19250 -0.00032 0.00105 -0.00511 -0.00406 -1.19656 D7 2.70791 -0.00029 0.00636 -0.01893 -0.01257 2.69533 D8 0.61587 0.00002 0.00402 -0.01606 -0.01203 0.60384 D9 -1.46539 -0.00067 0.00306 -0.01630 -0.01325 -1.47864 D10 1.44308 -0.00071 -0.00068 -0.05471 -0.05538 1.38770 D11 -2.85022 -0.00039 0.00033 -0.05676 -0.05643 -2.90665 D12 -0.74335 0.00019 0.00142 -0.05491 -0.05350 -0.79685 D13 -2.89822 0.00027 -0.00866 0.02832 0.01966 -2.87855 D14 1.41364 0.00023 -0.00873 0.02751 0.01878 1.43242 D15 -0.53500 0.00004 -0.00789 0.02740 0.01952 -0.51549 D16 -0.51425 -0.00014 -0.00231 0.00288 0.00057 -0.51368 D17 1.49211 -0.00006 -0.00253 0.00341 0.00088 1.49299 D18 -2.66352 0.00014 -0.00147 0.00268 0.00122 -2.66230 D19 1.61033 -0.00032 -0.00203 0.00260 0.00057 1.61090 D20 -2.66650 -0.00024 -0.00225 0.00313 0.00088 -2.66562 D21 -0.53894 -0.00004 -0.00119 0.00240 0.00121 -0.53773 D22 -2.52854 -0.00009 -0.00134 0.00197 0.00064 -2.52791 D23 -0.52218 -0.00001 -0.00157 0.00251 0.00094 -0.52124 D24 1.60537 0.00019 -0.00050 0.00178 0.00128 1.60665 D25 0.34777 -0.00001 0.00434 -0.01080 -0.00646 0.34131 D26 -1.82072 0.00037 0.00418 -0.00980 -0.00563 -1.82634 D27 2.40825 0.00008 0.00499 -0.01210 -0.00710 2.40115 D28 1.12390 -0.00006 0.00241 -0.00274 -0.00033 1.12357 D29 -0.99502 -0.00004 0.00277 -0.00323 -0.00046 -0.99548 D30 -3.07911 0.00008 0.00184 -0.00086 0.00098 -3.07813 D31 -3.08663 0.00001 0.00181 -0.00141 0.00040 -3.08623 D32 1.07763 0.00003 0.00217 -0.00190 0.00027 1.07789 D33 -1.00646 0.00015 0.00124 0.00047 0.00171 -1.00475 D34 -1.04538 -0.00009 0.00074 0.00012 0.00087 -1.04451 D35 3.11888 -0.00007 0.00110 -0.00037 0.00073 3.11962 D36 1.03479 0.00005 0.00017 0.00200 0.00218 1.03697 D37 2.53326 0.00048 0.00137 0.00208 0.00345 2.53671 D38 0.47905 0.00029 -0.00006 0.00495 0.00489 0.48394 D39 -1.56683 0.00008 0.00033 0.00158 0.00191 -1.56491 D40 0.49297 0.00035 0.00196 0.00069 0.00265 0.49562 D41 -1.56124 0.00017 0.00052 0.00357 0.00409 -1.55716 D42 2.67607 -0.00004 0.00091 0.00020 0.00111 2.67718 D43 -1.57885 0.00008 0.00122 0.00024 0.00146 -1.57739 D44 2.65012 -0.00011 -0.00022 0.00311 0.00290 2.65302 D45 0.60425 -0.00032 0.00018 -0.00025 -0.00008 0.60417 D46 1.72839 0.00094 0.00241 -0.00493 -0.00252 1.72587 D47 -2.39768 0.00031 0.00285 -0.00888 -0.00602 -2.40370 D48 -0.37798 0.00067 0.00504 -0.00956 -0.00452 -0.38250 D49 -2.44615 0.00021 0.00238 -0.00770 -0.00532 -2.45147 D50 -0.28903 -0.00042 0.00282 -0.01164 -0.00883 -0.29785 D51 1.73067 -0.00005 0.00501 -0.01233 -0.00732 1.72335 D52 -0.38654 0.00008 0.00099 -0.00523 -0.00424 -0.39078 D53 1.77058 -0.00055 0.00144 -0.00918 -0.00774 1.76284 D54 -2.49291 -0.00019 0.00363 -0.00986 -0.00624 -2.49915 D55 1.01294 -0.00005 0.01723 0.01222 0.02945 1.04239 D56 3.12729 -0.00012 0.01871 0.01146 0.03017 -3.12572 D57 -1.10929 0.00006 0.01976 0.01034 0.03010 -1.07919 D58 -1.11607 0.00052 0.01838 0.01424 0.03262 -1.08345 D59 0.99828 0.00045 0.01986 0.01348 0.03334 1.03162 D60 3.04488 0.00064 0.02091 0.01236 0.03327 3.07815 D61 3.11805 0.00004 0.01485 0.01558 0.03043 -3.13471 D62 -1.05079 -0.00002 0.01633 0.01482 0.03115 -1.01964 D63 0.99582 0.00016 0.01738 0.01370 0.03107 1.02689 D64 -0.03491 0.00022 -0.00469 0.01446 0.00977 -0.02514 D65 2.18565 -0.00013 -0.00803 0.01525 0.00723 2.19288 D66 -2.05067 0.00021 -0.00579 0.01528 0.00948 -2.04118 D67 -1.55060 -0.00001 0.00571 -0.01421 -0.00850 -1.55910 D68 2.78528 -0.00058 0.00490 -0.01570 -0.01080 2.77448 D69 0.41841 -0.00026 0.00417 -0.01196 -0.00780 0.41062 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.168973 0.001800 NO RMS Displacement 0.041421 0.001200 NO Predicted change in Energy=-9.296878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.788359 -8.464385 2.468206 2 8 0 1.714777 -7.460842 2.570704 3 8 0 2.680167 -9.851777 2.947789 4 8 0 4.117451 -7.756932 3.114631 5 8 0 7.409751 -6.967961 5.355308 6 6 0 6.540088 -5.335534 2.264064 7 6 0 7.016162 -5.198442 3.708757 8 6 0 6.534986 -6.488629 4.373574 9 6 0 6.500505 -7.485443 3.201730 10 6 0 5.327151 -8.453183 3.178513 11 8 0 6.525764 -6.722171 2.005881 12 6 0 5.169719 -4.723964 1.989634 13 1 0 7.257109 -4.890865 1.576061 14 1 0 8.100913 -5.193299 3.750149 15 1 0 6.660445 -4.312682 4.214163 16 1 0 5.539640 -6.364190 4.780310 17 1 0 7.413594 -8.072223 3.244271 18 1 0 5.438546 -9.101245 2.316061 19 1 0 5.359204 -9.073043 4.069252 20 8 0 3.258313 -8.543901 0.895976 21 1 0 3.292209 -7.657732 0.560455 22 1 0 5.199930 -3.645116 2.136276 23 1 0 4.411935 -5.149094 2.634687 24 1 0 4.876626 -4.918683 0.961288 25 15 0 7.442827 -6.331542 6.866678 26 8 0 8.685733 -6.800909 7.490872 27 8 0 6.189506 -7.118612 7.565316 28 8 0 7.047062 -4.907835 6.775898 29 1 0 5.402527 -6.611765 7.419497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473154 0.000000 3 O 1.471924 2.605905 0.000000 4 O 1.638548 2.481202 2.545977 0.000000 5 O 5.650832 6.358433 6.039992 4.059846 0.000000 6 C 4.889463 5.281533 5.980211 3.529278 3.602349 7 C 5.484494 5.875228 6.405736 3.911698 2.448926 8 C 4.644486 5.237361 5.310673 3.006327 1.399562 9 C 3.908505 4.827214 4.501001 2.400051 2.394245 10 C 2.636309 3.795183 3.002636 1.397219 3.358801 11 O 4.149367 4.900026 5.046805 2.846055 3.472824 12 C 4.459894 4.445758 5.780173 3.401732 4.623962 13 H 5.791001 6.189631 6.887719 4.520950 4.315128 14 H 6.369192 6.878632 7.192335 4.779547 2.490716 15 H 5.939533 6.088637 6.937427 4.420254 2.985662 16 H 4.162474 4.551327 4.868057 2.595542 2.047554 17 H 4.706258 5.770961 5.065575 3.313726 2.382412 18 H 2.729877 4.077036 2.927633 2.046995 4.203995 19 H 3.089183 4.257544 3.006883 2.045825 3.207811 20 O 1.642890 2.521951 2.500945 2.505966 6.293144 21 H 2.131682 2.562841 3.299665 2.686016 6.357716 22 H 5.399186 5.186018 6.747622 4.363023 5.127063 23 H 3.695249 3.552877 5.021183 2.667936 4.438125 24 H 4.382198 4.364640 5.753784 3.642649 5.470254 25 P 6.749788 7.248535 7.101597 5.212266 1.640232 26 O 7.922963 8.557908 8.124914 6.398020 2.493325 27 O 6.273710 6.714646 6.411490 4.950703 2.528997 28 O 7.024373 7.254982 7.626713 5.486789 2.528584 29 H 5.897572 6.150709 6.156711 4.636237 2.901154 6 7 8 9 10 6 C 0.000000 7 C 1.527278 0.000000 8 C 2.404097 1.529083 0.000000 9 C 2.345825 2.398615 1.538845 0.000000 10 C 3.468021 3.705031 2.597404 1.521125 0.000000 11 O 1.410541 2.337098 2.379201 1.418901 2.410008 12 C 1.525531 2.567074 3.265144 3.296353 3.917307 13 H 1.088668 2.168190 3.301574 3.153900 4.356914 14 H 2.159827 1.085552 2.125716 2.848858 4.318260 15 H 2.205357 1.080066 2.185383 3.334219 4.471465 16 H 2.896640 2.165021 1.082420 2.161570 2.640984 17 H 3.035339 2.938081 2.134256 1.086210 2.121957 18 H 3.923860 4.433999 3.501615 2.126731 1.084536 19 H 4.315340 4.229421 2.855568 2.139073 1.085666 20 O 4.789085 5.764136 5.201385 4.116873 3.081930 21 H 4.340923 5.461478 5.140261 4.159229 3.409979 22 H 2.160988 2.860807 3.856610 4.192231 4.921377 23 H 2.168215 2.817457 3.053756 3.184681 3.471364 24 H 2.153625 3.493489 4.105921 3.774232 4.196636 25 P 4.794895 3.382074 2.657898 3.956172 4.751843 26 O 5.837005 4.433933 3.800102 4.862154 5.710212 27 O 5.604065 4.386737 3.271613 4.390007 4.665703 28 O 4.560329 3.081033 2.921009 4.440435 5.335613 29 H 5.431509 4.286128 3.251964 4.445045 4.624116 11 12 13 14 15 11 O 0.000000 12 C 2.414944 0.000000 13 H 2.018240 2.134501 0.000000 14 H 2.803751 3.451317 2.351623 0.000000 15 H 3.271130 2.709234 2.765843 1.750927 0.000000 16 H 2.966151 3.258076 3.922703 2.998723 2.405289 17 H 2.035803 4.221366 3.595615 3.002753 3.955007 18 H 2.634055 4.397660 4.645651 4.941341 5.293975 19 H 3.338407 4.824438 5.225768 4.761429 4.937131 20 O 3.902156 4.409249 5.458714 6.543975 6.363025 21 H 3.663388 3.764916 4.940389 6.274649 5.990322 22 H 3.353075 1.089188 2.469355 3.662944 2.626093 23 H 2.708918 1.082158 3.046700 3.854189 2.872304 24 H 2.657706 1.086883 2.458744 4.271907 3.759049 25 P 4.961950 5.615771 5.486407 3.382518 3.423997 26 O 5.895489 6.851254 6.377634 4.113323 4.585835 27 O 5.583686 6.153254 6.478719 4.681432 4.396049 28 O 5.129974 5.144566 5.204106 3.216714 2.658226 29 H 5.530017 5.753382 6.367630 4.770477 4.140327 16 17 18 19 20 16 H 0.000000 17 H 2.964541 0.000000 18 H 3.684320 2.412732 0.000000 19 H 2.806429 2.429558 1.755212 0.000000 20 O 5.004362 4.796178 2.660956 3.842318 0.000000 21 H 4.952915 4.935635 3.126123 4.311291 0.948167 22 H 3.807845 5.072203 5.464303 5.764040 5.413531 23 H 2.711434 4.233938 4.095723 4.284001 3.984805 24 H 4.136908 4.646831 4.432267 5.210665 3.970568 25 P 2.824202 4.019037 5.691794 4.436542 7.619315 26 O 4.175616 4.611746 6.527974 5.285440 8.717084 27 O 2.957657 4.591209 5.661224 4.090436 7.423169 28 O 2.894074 4.756059 6.329468 5.246309 7.883469 29 H 2.654317 4.858996 5.678368 4.157391 7.133521 21 22 23 24 25 21 H 0.000000 22 H 4.714202 0.000000 23 H 3.442308 1.769548 0.000000 24 H 3.189582 1.762696 1.751939 0.000000 25 P 7.665172 5.884231 5.338000 6.592055 0.000000 26 O 8.823544 7.126117 6.676554 7.790221 1.467903 27 O 7.599543 6.520652 5.599095 7.083539 1.636578 28 O 7.764831 5.150966 4.914442 6.206497 1.480477 29 H 7.252168 6.062547 5.100499 6.697131 2.132360 26 27 28 29 26 O 0.000000 27 O 2.517464 0.000000 28 O 2.603873 2.499223 0.000000 29 H 3.289424 0.947360 2.453995 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.295508 0.951080 0.262594 2 8 0 3.633892 0.759170 1.683457 3 8 0 3.466128 2.215842 -0.470771 4 8 0 1.753887 0.420197 0.100092 5 8 0 -2.204782 0.157244 -0.761383 6 6 0 -0.022922 -2.624462 -0.069638 7 6 0 -1.364493 -1.939912 0.183651 8 6 0 -1.101095 -0.478598 -0.181424 9 6 0 0.023878 -0.584049 -1.226107 10 6 0 1.117615 0.469815 -1.142855 11 8 0 0.586630 -1.880608 -1.101507 12 6 0 0.889493 -2.697604 1.150769 13 1 0 -0.168875 -3.634537 -0.448640 14 1 0 -2.116916 -2.318293 -0.501266 15 1 0 -1.742314 -2.055660 1.188836 16 1 0 -0.752640 0.076694 0.679890 17 1 0 -0.433776 -0.510208 -2.208426 18 1 0 1.828256 0.285422 -1.941107 19 1 0 0.680266 1.450335 -1.304029 20 8 0 4.075905 -0.205953 -0.604205 21 1 0 4.010239 -1.019956 -0.122431 22 1 0 0.439420 -3.319113 1.923743 23 1 0 1.085832 -1.713484 1.555767 24 1 0 1.843668 -3.138210 0.873763 25 15 0 -3.449394 0.722815 0.144947 26 8 0 -4.558264 0.980275 -0.781801 27 8 0 -2.848563 2.163096 0.637878 28 8 0 -3.559771 -0.122944 1.355038 29 1 0 -2.380229 2.026881 1.450035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6601339 0.2041398 0.1783775 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1689.9663757700 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.83D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.008150 0.000693 0.000655 Ang= -0.94 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) = -1589.61238498 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 15 0.000392530 -0.001082469 0.000517931 2 8 -0.000924652 0.000729852 0.000221629 3 8 0.000095120 0.000678754 -0.000453297 4 8 -0.000287767 0.000754154 0.000591116 5 8 0.000037912 -0.000003370 0.000194999 6 6 0.000073176 0.000293153 0.000064385 7 6 0.000485096 -0.000043933 0.000152469 8 6 -0.000052311 -0.000256367 -0.000364319 9 6 -0.000383339 -0.000206343 -0.000497124 10 6 0.001178763 -0.000427550 -0.001164192 11 8 -0.000461824 0.000188224 0.000635621 12 6 0.000228977 0.000001538 -0.000101078 13 1 -0.000072880 -0.000274813 -0.000102593 14 1 -0.000232270 -0.000130736 -0.000129166 15 1 -0.000171501 0.000078325 -0.000003126 16 1 -0.000226240 0.000361274 -0.000278715 17 1 0.000183448 -0.000177181 0.000382847 18 1 -0.000140898 0.000005683 0.000263796 19 1 0.000122476 0.000355594 0.000292076 20 8 0.000412798 0.000243827 -0.000745829 21 1 -0.000027099 -0.000537552 0.000331206 22 1 -0.000015704 -0.000156786 0.000029239 23 1 -0.000164085 -0.000213420 0.000163066 24 1 -0.000059061 -0.000068933 0.000027398 25 15 0.000122189 -0.000025273 -0.000494670 26 8 0.000410626 0.000026056 0.000421146 27 8 -0.000468102 -0.000373411 -0.000444862 28 8 -0.000211769 0.000115826 0.000038662 29 1 0.000156389 0.000145875 0.000451383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178763 RMS 0.000389179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186464 RMS 0.000272345 Search for a local minimum. Step number 13 out of a maximum of 161 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 11 12 13 DE= -7.50D-05 DEPred=-9.30D-05 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.6086D+00 4.3215D-01 Trust test= 8.07D-01 RLast= 1.44D-01 DXMaxT set to 2.74D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00332 0.00481 0.00588 0.00736 Eigenvalues --- 0.01116 0.01655 0.02686 0.03002 0.03251 Eigenvalues --- 0.03399 0.03753 0.04188 0.04442 0.04903 Eigenvalues --- 0.05298 0.05408 0.05603 0.05694 0.05887 Eigenvalues --- 0.05974 0.06591 0.06631 0.06847 0.07521 Eigenvalues --- 0.07727 0.08532 0.11312 0.12446 0.13195 Eigenvalues --- 0.15093 0.15642 0.15830 0.15961 0.16008 Eigenvalues --- 0.16084 0.16185 0.16421 0.16693 0.17026 Eigenvalues --- 0.17727 0.18457 0.19640 0.19879 0.20497 Eigenvalues --- 0.21523 0.22319 0.22821 0.23524 0.23762 Eigenvalues --- 0.24644 0.24866 0.25513 0.25886 0.26343 Eigenvalues --- 0.28065 0.29416 0.32502 0.33223 0.33789 Eigenvalues --- 0.33811 0.34019 0.34522 0.34685 0.34687 Eigenvalues --- 0.34980 0.35075 0.35284 0.36520 0.37718 Eigenvalues --- 0.40443 0.41316 0.46532 0.47922 0.49887 Eigenvalues --- 0.54584 0.56604 0.60798 0.64387 1.10716 Eigenvalues --- 1.36385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-8.20069626D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93440 0.14685 -0.08125 Iteration 1 RMS(Cart)= 0.01794858 RMS(Int)= 0.00010226 Iteration 2 RMS(Cart)= 0.00016150 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78386 0.00119 -0.00006 0.00005 -0.00001 2.78385 R2 2.78153 -0.00079 0.00015 -0.00057 -0.00042 2.78112 R3 3.09641 0.00008 0.00002 0.00020 0.00022 3.09663 R4 3.10461 0.00052 -0.00005 0.00086 0.00081 3.10542 R5 2.64036 0.00066 -0.00025 0.00130 0.00105 2.64141 R6 2.64479 0.00019 0.00031 -0.00037 -0.00006 2.64473 R7 3.09959 -0.00007 -0.00001 -0.00073 -0.00074 3.09885 R8 2.88614 -0.00005 -0.00002 0.00036 0.00034 2.88648 R9 2.66554 -0.00041 -0.00009 -0.00034 -0.00043 2.66511 R10 2.88283 -0.00019 -0.00002 -0.00014 -0.00016 2.88267 R11 2.05728 -0.00010 0.00006 -0.00001 0.00006 2.05734 R12 2.88955 -0.00009 0.00015 -0.00030 -0.00016 2.88939 R13 2.05140 -0.00024 0.00002 -0.00050 -0.00048 2.05092 R14 2.04103 0.00012 -0.00007 0.00084 0.00077 2.04180 R15 2.90800 -0.00038 0.00029 -0.00098 -0.00070 2.90730 R16 2.04548 0.00014 0.00012 -0.00036 -0.00024 2.04523 R17 2.87451 -0.00109 0.00049 -0.00204 -0.00155 2.87296 R18 2.68133 -0.00069 -0.00041 0.00107 0.00065 2.68199 R19 2.05264 0.00026 -0.00003 0.00031 0.00029 2.05293 R20 2.04948 -0.00023 0.00008 -0.00047 -0.00039 2.04909 R21 2.05161 0.00004 -0.00004 0.00004 0.00000 2.05162 R22 2.05827 -0.00015 0.00004 -0.00028 -0.00024 2.05803 R23 2.04498 0.00030 0.00003 0.00055 0.00058 2.04556 R24 2.05391 0.00000 -0.00003 -0.00009 -0.00012 2.05379 R25 1.79178 -0.00062 0.00026 -0.00070 -0.00044 1.79134 R26 2.77393 0.00052 -0.00002 -0.00063 -0.00066 2.77327 R27 3.09268 0.00035 0.00003 0.00048 0.00051 3.09320 R28 2.79770 0.00017 -0.00007 0.00007 -0.00000 2.79769 R29 1.79025 -0.00012 -0.00004 0.00014 0.00009 1.79035 A1 2.17227 -0.00004 0.00022 0.00015 0.00037 2.17265 A2 1.84373 0.00012 -0.00005 0.00019 0.00014 1.84387 A3 1.88391 0.00039 -0.00036 0.00136 0.00099 1.88490 A4 1.91563 0.00017 0.00036 -0.00051 -0.00014 1.91549 A5 1.86211 -0.00031 0.00003 -0.00093 -0.00090 1.86122 A6 1.73799 -0.00043 -0.00035 -0.00034 -0.00069 1.73730 A7 2.10037 -0.00019 0.00020 -0.00064 -0.00044 2.09993 A8 2.12476 0.00024 0.00163 0.00050 0.00213 2.12689 A9 1.83853 0.00017 0.00011 -0.00074 -0.00063 1.83790 A10 1.99785 -0.00008 0.00001 -0.00034 -0.00033 1.99752 A11 1.93460 0.00007 -0.00021 0.00171 0.00150 1.93609 A12 1.93055 -0.00029 -0.00012 -0.00263 -0.00274 1.92781 A13 1.86768 -0.00007 0.00020 -0.00039 -0.00019 1.86750 A14 1.89041 0.00020 0.00001 0.00223 0.00224 1.89265 A15 1.81053 -0.00036 0.00006 -0.00126 -0.00121 1.80932 A16 1.92621 0.00007 0.00004 0.00018 0.00022 1.92643 A17 1.99719 0.00005 0.00004 -0.00117 -0.00112 1.99607 A18 1.87745 0.00016 -0.00002 0.00097 0.00095 1.87840 A19 1.96587 0.00006 0.00011 -0.00005 0.00006 1.96594 A20 1.88323 0.00002 -0.00023 0.00137 0.00114 1.88437 A21 1.97934 0.00012 0.00032 -0.00049 -0.00016 1.97918 A22 1.90320 -0.00009 -0.00022 0.00160 0.00138 1.90458 A23 1.92894 0.00013 -0.00014 0.00176 0.00162 1.93056 A24 1.79520 0.00008 -0.00015 -0.00078 -0.00094 1.79426 A25 1.93450 -0.00019 0.00031 -0.00263 -0.00232 1.93219 A26 1.91773 -0.00006 -0.00015 0.00047 0.00032 1.91805 A27 2.02753 -0.00029 0.00081 -0.00143 -0.00061 2.02691 A28 1.86810 0.00008 0.00012 -0.00095 -0.00085 1.86725 A29 1.87682 -0.00000 -0.00004 -0.00080 -0.00085 1.87597 A30 1.92101 -0.00020 -0.00039 -0.00148 -0.00186 1.91915 A31 1.88110 0.00020 -0.00007 0.00139 0.00131 1.88241 A32 1.88456 0.00025 -0.00050 0.00372 0.00322 1.88778 A33 1.92999 -0.00093 0.00011 -0.00276 -0.00265 1.92734 A34 1.92873 0.00035 -0.00017 0.00114 0.00097 1.92969 A35 1.92579 0.00023 0.00017 -0.00047 -0.00030 1.92548 A36 1.88922 0.00041 -0.00032 0.00149 0.00117 1.89039 A37 1.90492 -0.00007 0.00042 -0.00053 -0.00011 1.90481 A38 1.88414 0.00003 -0.00022 0.00125 0.00103 1.88517 A39 1.95490 -0.00000 0.00010 0.00000 0.00009 1.95500 A40 1.92618 0.00004 0.00005 0.00174 0.00178 1.92796 A41 1.94369 -0.00015 -0.00004 -0.00168 -0.00172 1.94197 A42 1.91837 0.00005 0.00002 -0.00014 -0.00013 1.91824 A43 1.90529 0.00005 0.00005 0.00005 0.00010 1.90539 A44 1.88843 0.00003 -0.00001 0.00037 0.00036 1.88879 A45 1.88049 -0.00001 -0.00006 -0.00033 -0.00039 1.88009 A46 1.87930 -0.00021 0.00017 -0.00063 -0.00046 1.87884 A47 1.85963 0.00030 -0.00035 0.00088 0.00053 1.86016 A48 1.76329 -0.00035 0.00018 -0.00095 -0.00076 1.76253 A49 1.88729 0.00019 0.00015 0.00010 0.00025 1.88754 A50 1.88929 -0.00003 -0.00003 0.00031 0.00028 1.88957 A51 2.16508 -0.00006 0.00001 0.00028 0.00028 2.16536 A52 1.85869 -0.00013 0.00008 -0.00090 -0.00082 1.85787 A53 1.88932 0.00008 -0.00027 -0.00059 -0.00085 1.88847 D1 3.13634 -0.00006 0.00012 -0.00166 -0.00154 3.13479 D2 0.75463 -0.00024 -0.00042 -0.00162 -0.00204 0.75259 D3 -1.19529 0.00024 -0.00042 -0.00027 -0.00069 -1.19598 D4 0.72326 0.00004 -0.00025 0.00012 -0.00013 0.72313 D5 3.09501 0.00005 -0.00021 0.00063 0.00042 3.09543 D6 -1.19656 -0.00004 0.00005 -0.00035 -0.00030 -1.19686 D7 2.69533 -0.00004 -0.00046 -0.01761 -0.01807 2.67726 D8 0.60384 -0.00017 -0.00002 -0.01842 -0.01844 0.58540 D9 -1.47864 -0.00058 0.00025 -0.02040 -0.02014 -1.49878 D10 1.38770 0.00026 0.00377 0.02166 0.02544 1.41314 D11 -2.90665 0.00038 0.00363 0.02143 0.02505 -2.88160 D12 -0.79685 0.00032 0.00322 0.02414 0.02736 -0.76948 D13 -2.87855 0.00004 0.00046 0.00436 0.00482 -2.87374 D14 1.43242 0.00011 0.00053 0.00410 0.00463 1.43705 D15 -0.51549 0.00034 0.00031 0.00547 0.00578 -0.50970 D16 -0.51368 -0.00000 0.00043 -0.00426 -0.00383 -0.51750 D17 1.49299 0.00003 0.00045 -0.00372 -0.00326 1.48973 D18 -2.66230 0.00014 0.00022 -0.00262 -0.00240 -2.66471 D19 1.61090 -0.00030 0.00037 -0.00827 -0.00790 1.60300 D20 -2.66562 -0.00027 0.00040 -0.00773 -0.00734 -2.67295 D21 -0.53773 -0.00015 0.00016 -0.00664 -0.00647 -0.54420 D22 -2.52791 -0.00004 0.00023 -0.00422 -0.00399 -2.53189 D23 -0.52124 -0.00001 0.00025 -0.00368 -0.00342 -0.52466 D24 1.60665 0.00011 0.00002 -0.00258 -0.00256 1.60409 D25 0.34131 0.00001 -0.00045 -0.00124 -0.00170 0.33962 D26 -1.82634 0.00017 -0.00048 0.00118 0.00071 -1.82563 D27 2.40115 0.00013 -0.00054 0.00017 -0.00038 2.40077 D28 1.12357 0.00004 -0.00046 -0.00040 -0.00087 1.12271 D29 -0.99548 0.00005 -0.00053 -0.00053 -0.00106 -0.99654 D30 -3.07813 0.00013 -0.00044 0.00105 0.00061 -3.07752 D31 -3.08623 -0.00001 -0.00039 -0.00349 -0.00388 -3.09012 D32 1.07789 0.00000 -0.00046 -0.00361 -0.00407 1.07382 D33 -1.00475 0.00008 -0.00036 -0.00204 -0.00241 -1.00715 D34 -1.04451 -0.00014 -0.00021 -0.00413 -0.00433 -1.04885 D35 3.11962 -0.00013 -0.00027 -0.00425 -0.00452 3.11510 D36 1.03697 -0.00006 -0.00018 -0.00268 -0.00286 1.03412 D37 2.53671 0.00003 -0.00050 0.00894 0.00844 2.54515 D38 0.48394 0.00003 -0.00031 0.00775 0.00744 0.49138 D39 -1.56491 0.00015 -0.00019 0.00882 0.00863 -1.55629 D40 0.49562 0.00005 -0.00057 0.00892 0.00835 0.50397 D41 -1.55716 0.00005 -0.00037 0.00773 0.00735 -1.54980 D42 2.67718 0.00017 -0.00026 0.00879 0.00854 2.68572 D43 -1.57739 -0.00012 -0.00034 0.00663 0.00629 -1.57110 D44 2.65302 -0.00012 -0.00015 0.00544 0.00529 2.65831 D45 0.60417 -0.00000 -0.00003 0.00651 0.00648 0.61065 D46 1.72587 0.00010 -0.00032 -0.00466 -0.00498 1.72089 D47 -2.40370 -0.00031 -0.00018 -0.00834 -0.00851 -2.41221 D48 -0.38250 0.00002 -0.00072 -0.00490 -0.00563 -0.38812 D49 -2.45147 0.00024 -0.00013 -0.00489 -0.00502 -2.45649 D50 -0.29785 -0.00016 0.00001 -0.00857 -0.00856 -0.30641 D51 1.72335 0.00017 -0.00053 -0.00514 -0.00567 1.71768 D52 -0.39078 0.00003 0.00008 -0.00813 -0.00805 -0.39883 D53 1.76284 -0.00037 0.00022 -0.01181 -0.01159 1.75125 D54 -2.49915 -0.00004 -0.00032 -0.00837 -0.00870 -2.50784 D55 1.04239 -0.00027 -0.00542 0.00437 -0.00105 1.04135 D56 -3.12572 -0.00015 -0.00576 0.00503 -0.00073 -3.12645 D57 -1.07919 0.00007 -0.00597 0.00706 0.00109 -1.07810 D58 -1.08345 -0.00000 -0.00586 0.00788 0.00203 -1.08142 D59 1.03162 0.00012 -0.00620 0.00854 0.00235 1.03397 D60 3.07815 0.00035 -0.00641 0.01057 0.00417 3.08232 D61 -3.13471 -0.00031 -0.00500 0.00344 -0.00156 -3.13627 D62 -1.01964 -0.00019 -0.00534 0.00410 -0.00124 -1.02089 D63 1.02689 0.00004 -0.00555 0.00613 0.00058 1.02747 D64 -0.02514 0.00010 0.00031 0.00623 0.00653 -0.01861 D65 2.19288 -0.00034 0.00115 0.00281 0.00396 2.19684 D66 -2.04118 -0.00006 0.00055 0.00581 0.00636 -2.03483 D67 -1.55910 -0.00022 -0.00060 -0.00849 -0.00908 -1.56818 D68 2.77448 -0.00040 -0.00028 -0.00916 -0.00944 2.76504 D69 0.41062 -0.00020 -0.00033 -0.00906 -0.00939 0.40123 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.077922 0.001800 NO RMS Displacement 0.017968 0.001200 NO Predicted change in Energy=-4.118752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.794067 -8.454017 2.472255 2 8 0 1.720535 -7.451182 2.581896 3 8 0 2.684166 -9.846385 2.936091 4 8 0 4.121486 -7.754205 3.130623 5 8 0 7.415537 -6.955048 5.353361 6 6 0 6.537779 -5.341004 2.252901 7 6 0 7.026366 -5.197805 3.693008 8 6 0 6.541685 -6.481165 4.368219 9 6 0 6.502881 -7.485518 3.203452 10 6 0 5.330355 -8.453193 3.192424 11 8 0 6.517836 -6.728830 2.002844 12 6 0 5.164417 -4.731900 1.988613 13 1 0 7.249189 -4.902095 1.555392 14 1 0 8.111169 -5.198709 3.725865 15 1 0 6.678461 -4.306654 4.195238 16 1 0 5.546886 -6.348273 4.773270 17 1 0 7.417213 -8.070613 3.246368 18 1 0 5.436454 -9.107206 2.334064 19 1 0 5.366203 -9.066015 4.087879 20 8 0 3.270797 -8.517725 0.900899 21 1 0 3.306380 -7.628261 0.575066 22 1 0 5.192706 -3.652607 2.131368 23 1 0 4.413825 -5.157375 2.642303 24 1 0 4.862124 -4.931320 0.963907 25 15 0 7.429250 -6.332541 6.870390 26 8 0 8.677280 -6.783758 7.496920 27 8 0 6.187075 -7.150185 7.554300 28 8 0 7.005828 -4.916105 6.791451 29 1 0 5.393051 -6.652306 7.415631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473150 0.000000 3 O 1.471703 2.605962 0.000000 4 O 1.638666 2.481429 2.545771 0.000000 5 O 5.648510 6.352969 6.048875 4.053392 0.000000 6 C 4.873843 5.269433 5.967875 3.525962 3.603949 7 C 5.477728 5.870615 6.406006 3.910215 2.448699 8 C 4.640201 5.232148 5.315651 3.001606 1.399530 9 C 3.902299 4.822690 4.497528 2.397611 2.395088 10 C 2.636551 3.795731 3.001501 1.397773 3.355900 11 O 4.130747 4.885815 5.028630 2.840031 3.476061 12 C 4.439214 4.427957 5.762579 3.395028 4.618598 13 H 5.771040 6.173943 6.869627 4.516460 4.320516 14 H 6.359256 6.871863 7.188671 4.775191 2.493466 15 H 5.937828 6.088674 6.944671 4.422344 2.983038 16 H 4.160149 4.545271 4.879260 2.589730 2.048546 17 H 4.703161 5.768653 5.064718 3.312904 2.384095 18 H 2.725429 4.075769 2.912716 2.047989 4.202939 19 H 3.098493 4.262225 3.021409 2.046095 3.202717 20 O 1.643316 2.523207 2.500296 2.505654 6.280545 21 H 2.131588 2.563909 3.298737 2.685355 6.338019 22 H 5.378031 5.166055 6.730768 4.355356 5.121361 23 H 3.677007 3.538221 5.006481 2.658466 4.426255 24 H 4.354465 4.340181 5.726331 3.634815 5.466506 25 P 6.732695 7.227169 7.095184 5.191175 1.639842 26 O 7.915126 8.543958 8.130083 6.384479 2.493227 27 O 6.248172 6.690693 6.392786 4.919392 2.528109 28 O 6.993655 7.216737 7.605802 5.456730 2.528489 29 H 5.868377 6.122955 6.132412 4.603515 2.904318 6 7 8 9 10 6 C 0.000000 7 C 1.527459 0.000000 8 C 2.403031 1.528999 0.000000 9 C 2.345998 2.397359 1.538477 0.000000 10 C 3.467895 3.704670 2.595902 1.520306 0.000000 11 O 1.410315 2.336513 2.378425 1.419247 2.408036 12 C 1.525443 2.566882 3.258730 3.293893 3.914679 13 H 1.088699 2.169446 3.302427 3.153912 4.355697 14 H 2.159960 1.085301 2.126169 2.844117 4.313832 15 H 2.205073 1.080474 2.185664 3.334613 4.474014 16 H 2.889416 2.163193 1.082291 2.161384 2.641334 17 H 3.034987 2.933475 2.133412 1.086362 2.122323 18 H 3.924764 4.433729 3.500773 2.126728 1.084330 19 H 4.314562 4.227897 2.853384 2.138274 1.085668 20 O 4.753171 5.737773 5.183492 4.100435 3.081725 21 H 4.299839 5.428349 5.115764 4.140822 3.409920 22 H 2.162100 2.861585 3.850194 4.190123 4.918375 23 H 2.167149 2.816201 3.042860 3.177939 3.464834 24 H 2.153407 3.493272 4.100279 3.772476 4.193938 25 P 4.806150 3.397896 2.659082 3.953979 4.736028 26 O 5.844548 4.439652 3.800144 4.863573 5.702421 27 O 5.612572 4.407468 3.274820 4.375164 4.632252 28 O 4.582363 3.111291 2.921796 4.441686 5.317066 29 H 5.448275 4.317547 3.261191 4.434908 4.591579 11 12 13 14 15 11 O 0.000000 12 C 2.412400 0.000000 13 H 2.017933 2.136100 0.000000 14 H 2.801568 3.452434 2.354133 0.000000 15 H 3.270983 2.709678 2.765695 1.751778 0.000000 16 H 2.960208 3.242415 3.917143 2.999017 2.404743 17 H 2.038532 4.219484 3.595433 2.993213 3.951392 18 H 2.633584 4.397344 4.644922 4.936350 5.296399 19 H 3.337074 4.819978 5.224688 4.756254 4.938123 20 O 3.867517 4.370513 5.415602 6.513486 6.340186 21 H 3.627806 3.720125 4.892726 6.238290 5.958997 22 H 3.351961 1.089061 2.474286 3.667462 2.625796 23 H 2.702821 1.082464 3.047267 3.853073 2.874701 24 H 2.655525 1.086817 2.459429 4.272728 3.759094 25 P 4.967970 5.614558 5.507068 3.411543 3.438653 26 O 5.903481 6.847756 6.393892 4.129615 4.586112 27 O 5.577240 6.153925 6.493758 4.708218 4.428366 28 O 5.143430 5.147036 5.241730 3.271004 2.686805 29 H 5.528947 5.761315 6.391470 4.807857 4.186322 16 17 18 19 20 16 H 0.000000 17 H 2.965808 0.000000 18 H 3.684241 2.414586 0.000000 19 H 2.808653 2.430146 1.755704 0.000000 20 O 4.988222 4.784757 2.662991 3.853334 0.000000 21 H 4.927795 4.922446 3.133460 4.318548 0.947934 22 H 3.791003 5.070546 5.463803 5.758735 5.373747 23 H 2.691298 4.227552 4.091692 4.274831 3.953600 24 H 4.121638 4.646856 4.432291 5.206630 3.924103 25 P 2.818059 4.019276 5.678755 4.412530 7.596222 26 O 4.172203 4.616380 6.523530 5.271953 8.703114 27 O 2.964293 4.573698 5.625320 4.044788 7.392062 28 O 2.872746 4.763169 6.316372 5.217224 7.849887 29 H 2.664239 4.846812 5.643646 4.111040 7.101090 21 22 23 24 25 21 H 0.000000 22 H 4.667562 0.000000 23 H 3.406639 1.769757 0.000000 24 H 3.137679 1.762770 1.751881 0.000000 25 P 7.635972 5.885789 5.324521 6.590910 0.000000 26 O 8.801808 7.122887 6.662542 7.788915 1.467554 27 O 7.565492 6.529167 5.589581 7.078992 1.636849 28 O 7.725617 5.157540 4.898175 6.209345 1.480475 29 H 7.218034 6.079619 5.096897 6.698389 2.132052 26 27 28 29 26 O 0.000000 27 O 2.517674 0.000000 28 O 2.603760 2.498681 0.000000 29 H 3.287863 0.947410 2.450519 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.283353 0.955841 0.260665 2 8 0 3.617621 0.775968 1.684070 3 8 0 3.463486 2.211628 -0.485299 4 8 0 1.738662 0.433032 0.099962 5 8 0 -2.211199 0.135270 -0.760227 6 6 0 -0.003553 -2.627858 -0.067500 7 6 0 -1.354274 -1.958096 0.177658 8 6 0 -1.102196 -0.493807 -0.183113 9 6 0 0.023448 -0.588907 -1.227524 10 6 0 1.105057 0.476305 -1.145205 11 8 0 0.602277 -1.878165 -1.097022 12 6 0 0.904892 -2.683764 1.156666 13 1 0 -0.134435 -3.640311 -0.445752 14 1 0 -2.097899 -2.343287 -0.512652 15 1 0 -1.736417 -2.079403 1.180990 16 1 0 -0.757242 0.059261 0.680874 17 1 0 -0.436016 -0.521842 -2.209653 18 1 0 1.818810 0.299373 -1.942089 19 1 0 0.656821 1.451882 -1.306477 20 8 0 4.057400 -0.214650 -0.594492 21 1 0 3.985496 -1.023275 -0.105070 22 1 0 0.460515 -3.305587 1.932501 23 1 0 1.087633 -1.694183 1.555490 24 1 0 1.865483 -3.113657 0.885321 25 15 0 -3.444302 0.720827 0.148433 26 8 0 -4.564468 0.958815 -0.769339 27 8 0 -2.835973 2.171071 0.602311 28 8 0 -3.539564 -0.097351 1.378602 29 1 0 -2.364695 2.052847 1.415641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594742 0.2050787 0.1790586 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1691.1327012920 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.83D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002488 -0.000299 -0.000954 Ang= 0.31 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) = -1589.61243971 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 15 0.000815308 -0.000954089 0.000136742 2 8 -0.000893118 0.000685493 0.000145405 3 8 -0.000059077 0.000382285 -0.000234053 4 8 -0.000319425 0.000244032 0.000628133 5 8 0.000144395 -0.000183719 -0.000265993 6 6 -0.000032333 0.000129911 0.000211013 7 6 0.000133584 0.000210035 0.000241065 8 6 -0.000163219 0.000027359 -0.000133600 9 6 -0.000286959 0.000116553 -0.000501390 10 6 0.000677426 -0.000126185 -0.001008788 11 8 0.000151491 -0.000410861 0.000770787 12 6 0.000078310 0.000024260 0.000115002 13 1 -0.000136959 -0.000118898 -0.000004403 14 1 0.000053700 -0.000160377 -0.000125924 15 1 -0.000103681 -0.000080024 0.000084291 16 1 -0.000120949 0.000196219 -0.000163127 17 1 0.000218078 -0.000071529 0.000018092 18 1 -0.000183370 -0.000022832 0.000258597 19 1 0.000061016 0.000266365 0.000234384 20 8 0.000066218 0.000144374 -0.000391222 21 1 0.000087424 -0.000307889 0.000177721 22 1 0.000041270 -0.000073541 0.000010324 23 1 -0.000034353 -0.000004467 -0.000024139 24 1 -0.000034831 -0.000034855 -0.000026216 25 15 -0.000786108 0.000248107 -0.000511714 26 8 0.000874917 -0.000147689 0.000528445 27 8 -0.000362463 -0.000277824 -0.000386362 28 8 -0.000062782 0.000220476 -0.000182168 29 1 0.000176490 0.000079313 0.000399099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008788 RMS 0.000340374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128310 RMS 0.000209727 Search for a local minimum. Step number 14 out of a maximum of 161 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 11 12 13 14 DE= -5.47D-05 DEPred=-4.12D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 4.6086D+00 2.1242D-01 Trust test= 1.33D+00 RLast= 7.08D-02 DXMaxT set to 2.74D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00296 0.00424 0.00592 0.00727 Eigenvalues --- 0.00797 0.01793 0.02736 0.03037 0.03210 Eigenvalues --- 0.03265 0.03757 0.04208 0.04464 0.04909 Eigenvalues --- 0.05259 0.05432 0.05469 0.05651 0.05835 Eigenvalues --- 0.05992 0.06536 0.06825 0.06960 0.07499 Eigenvalues --- 0.07764 0.08588 0.11456 0.13106 0.13395 Eigenvalues --- 0.15587 0.15696 0.15957 0.15962 0.16047 Eigenvalues --- 0.16086 0.16220 0.16512 0.16880 0.17293 Eigenvalues --- 0.17757 0.18730 0.19894 0.19953 0.20677 Eigenvalues --- 0.21389 0.22076 0.23185 0.23501 0.24134 Eigenvalues --- 0.24721 0.25297 0.25704 0.26411 0.26823 Eigenvalues --- 0.28541 0.29527 0.32921 0.33484 0.33796 Eigenvalues --- 0.33849 0.34082 0.34529 0.34604 0.34788 Eigenvalues --- 0.34982 0.35189 0.35609 0.37480 0.37758 Eigenvalues --- 0.40706 0.41518 0.46371 0.47922 0.50038 Eigenvalues --- 0.54347 0.56515 0.60218 0.64262 1.14983 Eigenvalues --- 1.37754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-7.67760000D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20901 -0.79808 -0.10650 -0.30444 Iteration 1 RMS(Cart)= 0.02190071 RMS(Int)= 0.00020631 Iteration 2 RMS(Cart)= 0.00035284 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78385 0.00113 -0.00144 0.00153 0.00009 2.78394 R2 2.78112 -0.00043 0.00031 -0.00052 -0.00021 2.78090 R3 3.09663 0.00007 0.00054 -0.00002 0.00051 3.09714 R4 3.10542 0.00026 0.00003 0.00065 0.00068 3.10610 R5 2.64141 0.00034 0.00090 0.00088 0.00178 2.64319 R6 2.64473 -0.00028 -0.00005 -0.00073 -0.00078 2.64395 R7 3.09885 -0.00010 -0.00214 0.00036 -0.00178 3.09707 R8 2.88648 -0.00021 0.00019 -0.00036 -0.00016 2.88632 R9 2.66511 0.00008 -0.00031 0.00098 0.00069 2.66580 R10 2.88267 -0.00009 0.00037 -0.00058 -0.00021 2.88246 R11 2.05734 -0.00013 0.00035 -0.00053 -0.00018 2.05716 R12 2.88939 -0.00032 -0.00032 -0.00083 -0.00115 2.88824 R13 2.05092 0.00005 -0.00066 0.00049 -0.00017 2.05075 R14 2.04180 0.00001 0.00134 -0.00066 0.00067 2.04247 R15 2.90730 -0.00023 -0.00008 -0.00164 -0.00174 2.90556 R16 2.04523 0.00007 -0.00013 -0.00007 -0.00020 2.04503 R17 2.87296 -0.00039 -0.00057 -0.00041 -0.00099 2.87198 R18 2.68199 -0.00087 0.00021 -0.00286 -0.00266 2.67933 R19 2.05293 0.00022 -0.00017 0.00079 0.00062 2.05354 R20 2.04909 -0.00021 -0.00012 -0.00093 -0.00105 2.04804 R21 2.05162 0.00004 -0.00020 0.00048 0.00028 2.05190 R22 2.05803 -0.00007 -0.00001 -0.00035 -0.00036 2.05767 R23 2.04556 0.00001 0.00108 -0.00061 0.00047 2.04603 R24 2.05379 0.00004 -0.00033 0.00034 0.00001 2.05380 R25 1.79134 -0.00035 0.00026 -0.00056 -0.00030 1.79104 R26 2.77327 0.00102 -0.00284 0.00179 -0.00105 2.77222 R27 3.09320 0.00025 0.00088 0.00023 0.00111 3.09430 R28 2.79769 0.00024 0.00022 0.00038 0.00061 2.79830 R29 1.79035 -0.00016 0.00022 -0.00029 -0.00006 1.79028 A1 2.17265 -0.00012 0.00016 -0.00095 -0.00079 2.17186 A2 1.84387 0.00004 0.00028 -0.00011 0.00017 1.84404 A3 1.88490 0.00019 0.00100 -0.00033 0.00068 1.88558 A4 1.91549 0.00022 -0.00017 0.00109 0.00092 1.91641 A5 1.86122 -0.00018 -0.00122 0.00006 -0.00116 1.86006 A6 1.73730 -0.00017 -0.00008 0.00055 0.00048 1.73777 A7 2.09993 -0.00014 0.00001 -0.00045 -0.00045 2.09948 A8 2.12689 -0.00087 0.00790 -0.01042 -0.00252 2.12437 A9 1.83790 0.00006 0.00054 -0.00090 -0.00039 1.83752 A10 1.99752 -0.00008 -0.00122 0.00039 -0.00083 1.99669 A11 1.93609 0.00006 0.00035 0.00128 0.00163 1.93772 A12 1.92781 -0.00001 -0.00382 0.00165 -0.00217 1.92564 A13 1.86750 -0.00004 0.00037 -0.00056 -0.00018 1.86731 A14 1.89265 0.00002 0.00367 -0.00183 0.00184 1.89449 A15 1.80932 -0.00031 -0.00207 -0.00102 -0.00313 1.80618 A16 1.92643 0.00005 0.00113 -0.00109 0.00005 1.92648 A17 1.99607 0.00012 -0.00205 0.00203 -0.00001 1.99606 A18 1.87840 0.00006 0.00136 -0.00032 0.00105 1.87945 A19 1.96594 0.00004 0.00105 -0.00186 -0.00080 1.96513 A20 1.88437 0.00003 0.00075 0.00197 0.00271 1.88709 A21 1.97918 -0.00021 -0.00061 -0.00031 -0.00090 1.97827 A22 1.90458 -0.00005 0.00053 0.00027 0.00083 1.90541 A23 1.93056 0.00015 0.00172 0.00083 0.00253 1.93309 A24 1.79426 0.00023 -0.00134 0.00108 -0.00033 1.79393 A25 1.93219 -0.00009 -0.00182 -0.00087 -0.00266 1.92952 A26 1.91805 -0.00003 0.00141 -0.00103 0.00039 1.91844 A27 2.02691 -0.00025 0.00196 -0.00450 -0.00252 2.02440 A28 1.86725 -0.00006 -0.00125 -0.00005 -0.00136 1.86590 A29 1.87597 0.00009 -0.00124 0.00100 -0.00024 1.87573 A30 1.91915 0.00014 -0.00490 0.00478 -0.00010 1.91905 A31 1.88241 0.00009 0.00252 0.00021 0.00270 1.88511 A32 1.88778 -0.00000 0.00318 -0.00143 0.00177 1.88955 A33 1.92734 -0.00012 -0.00322 0.00100 -0.00222 1.92512 A34 1.92969 0.00005 0.00139 -0.00022 0.00118 1.93087 A35 1.92548 -0.00003 0.00018 -0.00228 -0.00211 1.92338 A36 1.89039 0.00028 -0.00028 0.00423 0.00395 1.89434 A37 1.90481 -0.00020 0.00136 -0.00325 -0.00190 1.90291 A38 1.88517 0.00004 0.00066 0.00056 0.00123 1.88640 A39 1.95500 0.00004 0.00006 0.00015 0.00013 1.95513 A40 1.92796 -0.00007 0.00431 -0.00271 0.00160 1.92956 A41 1.94197 0.00005 -0.00395 0.00238 -0.00157 1.94039 A42 1.91824 0.00001 -0.00056 0.00047 -0.00010 1.91814 A43 1.90539 0.00001 0.00021 -0.00007 0.00014 1.90554 A44 1.88879 0.00003 0.00034 0.00002 0.00036 1.88915 A45 1.88009 -0.00004 -0.00034 -0.00008 -0.00043 1.87966 A46 1.87884 -0.00005 0.00001 0.00027 0.00029 1.87912 A47 1.86016 0.00014 0.00031 0.00078 0.00109 1.86125 A48 1.76253 -0.00006 0.00093 -0.00171 -0.00078 1.76175 A49 1.88754 -0.00017 0.00115 -0.00210 -0.00095 1.88660 A50 1.88957 0.00002 0.00004 0.00108 0.00113 1.89070 A51 2.16536 -0.00007 -0.00046 0.00016 -0.00030 2.16506 A52 1.85787 0.00014 -0.00167 0.00133 -0.00034 1.85754 A53 1.88847 0.00008 -0.00434 0.00251 -0.00183 1.88664 D1 3.13479 0.00002 -0.00257 0.00282 0.00025 3.13505 D2 0.75259 -0.00003 -0.00287 0.00331 0.00044 0.75303 D3 -1.19598 0.00018 -0.00143 0.00264 0.00121 -1.19477 D4 0.72313 0.00013 -0.00226 0.00379 0.00153 0.72467 D5 3.09543 -0.00002 -0.00223 0.00236 0.00013 3.09556 D6 -1.19686 0.00009 -0.00283 0.00379 0.00096 -1.19590 D7 2.67726 0.00003 -0.03183 -0.00556 -0.03740 2.63987 D8 0.58540 -0.00027 -0.03029 -0.01136 -0.04165 0.54375 D9 -1.49878 -0.00033 -0.03211 -0.01046 -0.04257 -1.54135 D10 1.41314 -0.00006 0.00851 -0.00461 0.00393 1.41707 D11 -2.88160 0.00007 0.00685 -0.00329 0.00353 -2.87806 D12 -0.76948 0.00009 0.01002 -0.00387 0.00616 -0.76332 D13 -2.87374 0.00014 0.02046 -0.00450 0.01596 -2.85778 D14 1.43705 0.00010 0.01993 -0.00526 0.01467 1.45172 D15 -0.50970 0.00003 0.02099 -0.00529 0.01570 -0.49400 D16 -0.51750 0.00001 -0.00264 -0.00190 -0.00453 -0.52204 D17 1.48973 -0.00006 -0.00166 -0.00328 -0.00494 1.48479 D18 -2.66471 0.00011 -0.00129 -0.00006 -0.00135 -2.66605 D19 1.60300 -0.00001 -0.00778 -0.00024 -0.00801 1.59499 D20 -2.67295 -0.00008 -0.00680 -0.00162 -0.00842 -2.68137 D21 -0.54420 0.00008 -0.00643 0.00160 -0.00483 -0.54903 D22 -2.53189 0.00000 -0.00354 -0.00136 -0.00489 -2.53679 D23 -0.52466 -0.00007 -0.00256 -0.00274 -0.00530 -0.52997 D24 1.60409 0.00010 -0.00219 0.00048 -0.00171 1.60238 D25 0.33962 0.00004 -0.00799 0.00431 -0.00369 0.33593 D26 -1.82563 0.00011 -0.00462 0.00344 -0.00118 -1.82681 D27 2.40077 0.00012 -0.00716 0.00506 -0.00209 2.39868 D28 1.12271 0.00001 -0.00301 0.00202 -0.00099 1.12172 D29 -0.99654 0.00000 -0.00356 0.00236 -0.00120 -0.99774 D30 -3.07752 0.00001 -0.00025 0.00065 0.00040 -3.07712 D31 -3.09012 0.00002 -0.00590 0.00231 -0.00360 -3.09372 D32 1.07382 0.00002 -0.00646 0.00265 -0.00381 1.07001 D33 -1.00715 0.00002 -0.00315 0.00094 -0.00221 -1.00937 D34 -1.04885 -0.00003 -0.00545 0.00148 -0.00397 -1.05281 D35 3.11510 -0.00003 -0.00600 0.00182 -0.00418 3.11092 D36 1.03412 -0.00002 -0.00269 0.00011 -0.00258 1.03154 D37 2.54515 0.00004 0.01058 0.00063 0.01119 2.55634 D38 0.49138 0.00006 0.01105 -0.00020 0.01084 0.50222 D39 -1.55629 0.00001 0.01097 0.00080 0.01176 -1.54452 D40 0.50397 0.00011 0.00970 0.00249 0.01219 0.51616 D41 -1.54980 0.00012 0.01018 0.00167 0.01184 -1.53797 D42 2.68572 0.00008 0.01009 0.00266 0.01276 2.69848 D43 -1.57110 0.00000 0.00727 0.00136 0.00863 -1.56247 D44 2.65831 0.00002 0.00775 0.00054 0.00828 2.66659 D45 0.61065 -0.00003 0.00766 0.00154 0.00920 0.61985 D46 1.72089 0.00007 -0.00888 -0.00090 -0.00979 1.71110 D47 -2.41221 0.00003 -0.01493 0.00223 -0.01270 -2.42491 D48 -0.38812 0.00005 -0.01248 0.00104 -0.01144 -0.39957 D49 -2.45649 -0.00007 -0.01006 -0.00056 -0.01062 -2.46711 D50 -0.30641 -0.00011 -0.01611 0.00257 -0.01353 -0.31994 D51 1.71768 -0.00010 -0.01365 0.00138 -0.01228 1.70540 D52 -0.39883 -0.00006 -0.01223 -0.00145 -0.01369 -0.41252 D53 1.75125 -0.00010 -0.01828 0.00168 -0.01660 1.73465 D54 -2.50784 -0.00009 -0.01583 0.00049 -0.01535 -2.52319 D55 1.04135 -0.00022 -0.00222 -0.00368 -0.00592 1.03543 D56 -3.12645 -0.00006 -0.00266 -0.00064 -0.00332 -3.12977 D57 -1.07810 0.00003 -0.00128 0.00062 -0.00068 -1.07878 D58 -1.08142 -0.00007 0.00193 -0.00416 -0.00221 -1.08363 D59 1.03397 0.00009 0.00149 -0.00112 0.00039 1.03436 D60 3.08232 0.00018 0.00287 0.00014 0.00303 3.08535 D61 -3.13627 -0.00020 -0.00063 -0.00522 -0.00585 3.14106 D62 -1.02089 -0.00004 -0.00107 -0.00218 -0.00325 -1.02413 D63 1.02747 0.00005 0.00031 -0.00091 -0.00061 1.02686 D64 -0.01861 0.00003 0.01547 -0.00451 0.01094 -0.00767 D65 2.19684 -0.00023 0.01383 -0.00703 0.00681 2.20364 D66 -2.03483 -0.00004 0.01597 -0.00494 0.01103 -2.02380 D67 -1.56818 -0.00013 -0.01879 0.00150 -0.01730 -1.58548 D68 2.76504 -0.00026 -0.01956 0.00101 -0.01855 2.74648 D69 0.40123 -0.00030 -0.01771 -0.00104 -0.01876 0.38247 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.119673 0.001800 NO RMS Displacement 0.022003 0.001200 NO Predicted change in Energy=-3.788304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.802395 -8.446765 2.465253 2 8 0 1.725324 -7.450154 2.595632 3 8 0 2.690537 -9.852759 2.885076 4 8 0 4.122494 -7.764284 3.156393 5 8 0 7.413126 -6.953401 5.352754 6 6 0 6.532076 -5.351783 2.247204 7 6 0 7.033944 -5.205725 3.682358 8 6 0 6.542906 -6.482847 4.363399 9 6 0 6.502632 -7.492530 3.204522 10 6 0 5.333092 -8.463054 3.207148 11 8 0 6.504851 -6.740787 2.002379 12 6 0 5.156685 -4.742216 1.995469 13 1 0 7.237616 -4.918040 1.540706 14 1 0 8.118850 -5.215642 3.706168 15 1 0 6.694829 -4.310664 4.184412 16 1 0 5.547542 -6.341299 4.763823 17 1 0 7.420658 -8.072591 3.245132 18 1 0 5.429977 -9.121689 2.351939 19 1 0 5.378458 -9.069666 4.106571 20 8 0 3.293120 -8.463464 0.896629 21 1 0 3.330721 -7.564933 0.597450 22 1 0 5.185214 -3.662897 2.136528 23 1 0 4.413108 -5.167914 2.657392 24 1 0 4.844014 -4.943679 0.974275 25 15 0 7.419285 -6.323116 6.865597 26 8 0 8.673795 -6.751319 7.494027 27 8 0 6.188351 -7.155116 7.553906 28 8 0 6.974694 -4.913338 6.778283 29 1 0 5.390707 -6.660326 7.425577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473198 0.000000 3 O 1.471591 2.605364 0.000000 4 O 1.638938 2.481845 2.546732 0.000000 5 O 5.641511 6.340314 6.066182 4.038539 0.000000 6 C 4.851493 5.256370 5.951730 3.528863 3.603591 7 C 5.467330 5.865141 6.410598 3.911445 2.447115 8 C 4.631561 5.222048 5.327523 2.992882 1.399116 9 C 3.892151 4.816141 4.494975 2.396085 2.394694 10 C 2.637253 3.796828 3.003017 1.398715 3.348017 11 O 4.102779 4.868165 5.001251 2.838119 3.477813 12 C 4.414415 4.412183 5.743773 3.398557 4.610014 13 H 5.742637 6.157097 6.843589 4.518355 4.324951 14 H 6.343873 6.863200 7.186351 4.771655 2.495816 15 H 5.934129 6.089056 6.959702 4.427327 2.977420 16 H 4.153582 4.532103 4.901278 2.576719 2.049857 17 H 4.698571 5.765943 5.066822 3.313731 2.386359 18 H 2.715244 4.071593 2.885001 2.049196 4.199910 19 H 3.117375 4.272135 3.054538 2.045558 3.189268 20 O 1.643676 2.524162 2.499434 2.506640 6.253941 21 H 2.132005 2.565776 3.298062 2.686044 6.297057 22 H 5.354557 5.150236 6.715514 4.357852 5.112252 23 H 3.658166 3.526558 4.996685 2.659811 4.410561 24 H 4.320051 4.317111 5.691019 3.638412 5.459890 25 P 6.722246 7.205831 7.117864 5.167591 1.638900 26 O 7.914319 8.530175 8.164603 6.368321 2.493025 27 O 6.247195 6.677585 6.427283 4.896629 2.527021 28 O 6.963865 7.175367 7.609793 5.420427 2.527096 29 H 5.873290 6.114510 6.172415 4.588357 2.910785 6 7 8 9 10 6 C 0.000000 7 C 1.527374 0.000000 8 C 2.399522 1.528389 0.000000 9 C 2.345235 2.395850 1.537556 0.000000 10 C 3.469735 3.705254 2.592641 1.519785 0.000000 11 O 1.410678 2.336383 2.375373 1.417840 2.406385 12 C 1.525334 2.566036 3.249384 3.292053 3.917131 13 H 1.088604 2.170465 3.301339 3.152219 4.355613 14 H 2.159853 1.085213 2.126349 2.836905 4.307569 15 H 2.205265 1.080830 2.184833 3.334876 4.477914 16 H 2.877815 2.160668 1.082185 2.160775 2.640278 17 H 3.031211 2.925685 2.132664 1.086688 2.124108 18 H 3.929095 4.435933 3.499725 2.128766 1.083776 19 H 4.314017 4.225001 2.848427 2.136543 1.085817 20 O 4.690143 5.689192 5.148053 4.070632 3.082204 21 H 4.227103 5.366226 5.066697 4.106469 3.409785 22 H 2.163012 2.861418 3.841146 4.188352 4.920325 23 H 2.166123 2.814386 3.029117 3.173216 3.465046 24 H 2.153241 3.492588 4.091630 3.771162 4.196536 25 P 4.802102 3.395595 2.656040 3.951108 4.723959 26 O 5.837364 4.427956 3.796524 4.864483 5.698040 27 O 5.615269 4.416338 3.279785 4.373759 4.619143 28 O 4.573710 3.110266 2.912295 4.432476 5.296069 29 H 5.461736 4.339099 3.276583 4.443675 4.587842 11 12 13 14 15 11 O 0.000000 12 C 2.410785 0.000000 13 H 2.018042 2.137288 0.000000 14 H 2.798921 3.453267 2.356770 0.000000 15 H 3.271522 2.709908 2.766352 1.753722 0.000000 16 H 2.949848 3.220810 3.907748 2.999560 2.403219 17 H 2.038833 4.216471 3.590232 2.976942 3.944765 18 H 2.635572 4.402447 4.647184 4.931651 5.301299 19 H 3.334676 4.820037 5.222655 4.745901 4.938319 20 O 3.808610 4.304416 5.342650 6.459839 6.294989 21 H 3.567652 3.640924 4.812443 6.173288 5.896931 22 H 3.351543 1.088872 2.478456 3.671649 2.625332 23 H 2.697843 1.082713 3.047503 3.851589 2.876269 24 H 2.654237 1.086824 2.459844 4.273377 3.759149 25 P 4.966038 5.597924 5.510146 3.420217 3.429804 26 O 5.904458 6.829400 6.392617 4.124820 4.563623 27 O 5.575957 6.146759 6.501080 4.721597 4.438572 28 O 5.135132 5.119546 5.244174 3.292168 2.677631 29 H 5.537045 5.763678 6.409239 4.833620 4.210320 16 17 18 19 20 16 H 0.000000 17 H 2.968561 0.000000 18 H 3.682605 2.420994 0.000000 19 H 2.811505 2.430394 1.756159 0.000000 20 O 4.953906 4.764957 2.667835 3.875543 0.000000 21 H 4.875473 4.898523 3.147792 4.332595 0.947776 22 H 3.769323 5.066716 5.468521 5.757740 5.306864 23 H 2.664737 4.222315 4.093856 4.272668 3.900680 24 H 4.099874 4.646071 4.438140 5.207752 3.847101 25 P 2.814464 4.020999 5.671197 4.395537 7.565375 26 O 4.170802 4.622685 6.525495 5.263919 8.683821 27 O 2.976155 4.574481 5.612754 4.025612 7.376549 28 O 2.851996 4.760559 6.299912 5.192406 7.794307 29 H 2.685388 4.857089 5.639296 4.101326 7.090722 21 22 23 24 25 21 H 0.000000 22 H 4.586261 0.000000 23 H 3.340752 1.769894 0.000000 24 H 3.050087 1.762852 1.751811 0.000000 25 P 7.586049 5.867873 5.299112 6.575906 0.000000 26 O 8.762031 7.100095 6.637294 7.774442 1.466996 27 O 7.531686 6.523026 5.574613 7.070307 1.637435 28 O 7.649326 5.129496 4.858835 6.182816 1.480797 29 H 7.189241 6.082832 5.091030 6.698138 2.131294 26 27 28 29 26 O 0.000000 27 O 2.518743 0.000000 28 O 2.603346 2.499099 0.000000 29 H 3.285061 0.947376 2.445398 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.276890 0.952594 0.258921 2 8 0 3.599481 0.795629 1.687771 3 8 0 3.491526 2.187641 -0.511904 4 8 0 1.721026 0.462436 0.100338 5 8 0 -2.210363 0.132387 -0.762822 6 6 0 0.010331 -2.619422 -0.068605 7 6 0 -1.348150 -1.961485 0.164894 8 6 0 -1.099659 -0.495459 -0.188651 9 6 0 0.026206 -0.583217 -1.232110 10 6 0 1.095471 0.493688 -1.150305 11 8 0 0.617999 -1.864166 -1.093467 12 6 0 0.909739 -2.662238 1.162604 13 1 0 -0.106711 -3.633289 -0.447331 14 1 0 -2.081287 -2.349634 -0.534775 15 1 0 -1.738427 -2.087077 1.164946 16 1 0 -0.755957 0.051730 0.679438 17 1 0 -0.434368 -0.525408 -2.214668 18 1 0 1.816024 0.324657 -1.942013 19 1 0 0.634926 1.463095 -1.315068 20 8 0 4.028664 -0.252751 -0.567910 21 1 0 3.935092 -1.049512 -0.063236 22 1 0 0.466280 -3.284209 1.938579 23 1 0 1.080045 -1.668522 1.557306 24 1 0 1.876538 -3.083596 0.900034 25 15 0 -3.440230 0.713041 0.151652 26 8 0 -4.572069 0.930803 -0.755870 27 8 0 -2.841070 2.173355 0.587176 28 8 0 -3.514094 -0.095576 1.389974 29 1 0 -2.374489 2.067996 1.404931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6629213 0.2056903 0.1798329 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1693.0364322214 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.84D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001603 0.000006 -0.000464 Ang= 0.19 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) = -1589.61247477 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 15 0.000815896 -0.000751356 -0.000351022 2 8 -0.000793671 0.000732910 0.000150286 3 8 0.000044429 0.000134858 0.000047744 4 8 -0.000280259 -0.000431357 0.000293972 5 8 0.000196658 -0.000428083 -0.000292287 6 6 -0.000048337 -0.000034402 0.000153141 7 6 -0.000384311 0.000367778 -0.000117186 8 6 -0.000022040 0.000349815 0.000019895 9 6 -0.000190217 -0.000043758 -0.000071053 10 6 0.000045632 0.000304136 -0.000424416 11 8 0.000370035 0.000013189 -0.000065706 12 6 -0.000071733 -0.000128230 0.000155790 13 1 -0.000156252 0.000012383 0.000000156 14 1 0.000184595 -0.000051016 -0.000057058 15 1 0.000157782 -0.000299594 -0.000030052 16 1 0.000021635 -0.000076764 0.000079418 17 1 0.000062512 -0.000156846 -0.000082853 18 1 -0.000034826 -0.000054272 0.000104119 19 1 0.000021420 0.000099980 0.000070209 20 8 -0.000139190 0.000082073 0.000024803 21 1 0.000227101 -0.000173029 0.000104977 22 1 0.000080389 0.000007084 0.000003970 23 1 0.000041787 0.000191838 -0.000130997 24 1 -0.000009598 0.000035349 -0.000073887 25 15 -0.001770517 0.000764147 -0.000604874 26 8 0.001537798 -0.000486054 0.000917056 27 8 -0.000057553 0.000026459 -0.000236368 28 8 0.000039379 -0.000038145 0.000149800 29 1 0.000111455 0.000030908 0.000262424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770517 RMS 0.000376263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849779 RMS 0.000215457 Search for a local minimum. Step number 15 out of a maximum of 161 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 11 12 13 14 15 DE= -3.51D-05 DEPred=-3.79D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.6086D+00 3.0320D-01 Trust test= 9.26D-01 RLast= 1.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00242 0.00542 0.00580 0.00672 Eigenvalues --- 0.00762 0.01711 0.02852 0.03022 0.03181 Eigenvalues --- 0.03245 0.03756 0.04218 0.04481 0.04925 Eigenvalues --- 0.05300 0.05429 0.05627 0.05671 0.05840 Eigenvalues --- 0.05990 0.06577 0.06796 0.06980 0.07516 Eigenvalues --- 0.07835 0.08555 0.11440 0.13114 0.13257 Eigenvalues --- 0.15536 0.15644 0.15947 0.15981 0.16049 Eigenvalues --- 0.16116 0.16231 0.16486 0.16993 0.17351 Eigenvalues --- 0.17846 0.18754 0.19858 0.20037 0.20720 Eigenvalues --- 0.21312 0.22311 0.23302 0.23731 0.24361 Eigenvalues --- 0.24753 0.25125 0.25763 0.26467 0.26679 Eigenvalues --- 0.28582 0.29476 0.32802 0.33407 0.33785 Eigenvalues --- 0.33819 0.33997 0.34480 0.34594 0.34769 Eigenvalues --- 0.34972 0.35241 0.35465 0.37566 0.38293 Eigenvalues --- 0.41419 0.43569 0.46481 0.47924 0.50108 Eigenvalues --- 0.54115 0.56537 0.59787 0.64481 1.16054 Eigenvalues --- 1.40088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-2.23789348D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04510 0.37324 -0.30205 -0.17862 0.06233 Iteration 1 RMS(Cart)= 0.00708858 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78394 0.00109 -0.00008 0.00071 0.00063 2.78457 R2 2.78090 -0.00012 -0.00028 0.00015 -0.00013 2.78078 R3 3.09714 -0.00013 0.00012 -0.00009 0.00003 3.09717 R4 3.10610 -0.00010 0.00033 -0.00019 0.00014 3.10624 R5 2.64319 -0.00010 0.00077 -0.00038 0.00038 2.64357 R6 2.64395 0.00022 -0.00041 0.00037 -0.00004 2.64390 R7 3.09707 0.00056 -0.00051 0.00113 0.00062 3.09769 R8 2.88632 -0.00009 0.00014 -0.00051 -0.00037 2.88595 R9 2.66580 0.00011 -0.00002 0.00024 0.00023 2.66603 R10 2.88246 0.00001 0.00000 0.00002 0.00002 2.88249 R11 2.05716 -0.00010 -0.00003 -0.00016 -0.00019 2.05697 R12 2.88824 0.00004 -0.00030 0.00006 -0.00024 2.88800 R13 2.05075 0.00018 -0.00024 0.00053 0.00029 2.05105 R14 2.04247 -0.00031 0.00047 -0.00078 -0.00031 2.04216 R15 2.90556 0.00022 -0.00062 0.00073 0.00010 2.90566 R16 2.04503 -0.00000 -0.00023 0.00021 -0.00001 2.04502 R17 2.87198 0.00011 -0.00112 0.00063 -0.00049 2.87149 R18 2.67933 0.00010 0.00057 -0.00117 -0.00060 2.67873 R19 2.05354 0.00013 0.00013 0.00029 0.00042 2.05396 R20 2.04804 -0.00005 -0.00027 -0.00009 -0.00036 2.04768 R21 2.05190 0.00000 0.00004 0.00005 0.00009 2.05198 R22 2.05767 0.00001 -0.00014 0.00011 -0.00003 2.05764 R23 2.04603 -0.00018 0.00027 -0.00039 -0.00012 2.04591 R24 2.05380 0.00007 -0.00003 0.00013 0.00010 2.05389 R25 1.79104 -0.00019 -0.00042 0.00021 -0.00020 1.79084 R26 2.77222 0.00185 -0.00050 0.00115 0.00065 2.77287 R27 3.09430 -0.00006 0.00026 -0.00015 0.00010 3.09440 R28 2.79830 -0.00006 0.00013 -0.00008 0.00004 2.79834 R29 1.79028 -0.00011 0.00010 -0.00020 -0.00010 1.79018 A1 2.17186 -0.00001 -0.00016 -0.00016 -0.00032 2.17154 A2 1.84404 -0.00006 0.00013 -0.00037 -0.00024 1.84380 A3 1.88558 0.00024 0.00084 0.00005 0.00090 1.88647 A4 1.91641 -0.00000 -0.00043 0.00042 -0.00001 1.91640 A5 1.86006 0.00000 -0.00048 0.00027 -0.00021 1.85985 A6 1.73777 -0.00020 0.00021 -0.00026 -0.00005 1.73772 A7 2.09948 -0.00009 -0.00038 0.00026 -0.00012 2.09936 A8 2.12437 -0.00002 -0.00055 0.00013 -0.00042 2.12396 A9 1.83752 -0.00008 -0.00028 0.00012 -0.00017 1.83735 A10 1.99669 0.00002 -0.00027 0.00050 0.00023 1.99692 A11 1.93772 0.00005 0.00079 -0.00059 0.00020 1.93793 A12 1.92564 0.00019 -0.00116 0.00182 0.00066 1.92630 A13 1.86731 -0.00003 -0.00026 -0.00009 -0.00034 1.86697 A14 1.89449 -0.00015 0.00110 -0.00169 -0.00059 1.89390 A15 1.80618 0.00012 -0.00078 -0.00008 -0.00088 1.80530 A16 1.92648 -0.00006 0.00014 -0.00060 -0.00046 1.92602 A17 1.99606 0.00004 -0.00059 0.00144 0.00085 1.99691 A18 1.87945 -0.00006 0.00049 -0.00038 0.00011 1.87956 A19 1.96513 -0.00007 -0.00004 -0.00036 -0.00040 1.96473 A20 1.88709 0.00002 0.00080 -0.00012 0.00067 1.88776 A21 1.97827 0.00008 -0.00052 0.00051 -0.00001 1.97827 A22 1.90541 -0.00006 0.00075 -0.00058 0.00018 1.90560 A23 1.93309 -0.00009 0.00092 -0.00082 0.00009 1.93318 A24 1.79393 -0.00005 -0.00026 -0.00010 -0.00038 1.79355 A25 1.92952 0.00006 -0.00134 0.00114 -0.00020 1.92933 A26 1.91844 0.00005 0.00043 -0.00012 0.00030 1.91875 A27 2.02440 0.00004 -0.00103 0.00085 -0.00017 2.02423 A28 1.86590 -0.00009 -0.00057 0.00024 -0.00036 1.86554 A29 1.87573 0.00004 -0.00034 0.00054 0.00021 1.87595 A30 1.91905 0.00018 -0.00060 0.00123 0.00063 1.91968 A31 1.88511 -0.00015 0.00085 -0.00132 -0.00048 1.88464 A32 1.88955 -0.00004 0.00192 -0.00175 0.00018 1.88973 A33 1.92512 0.00060 -0.00134 0.00214 0.00079 1.92591 A34 1.93087 -0.00020 0.00068 -0.00022 0.00046 1.93134 A35 1.92338 -0.00017 -0.00036 -0.00039 -0.00075 1.92262 A36 1.89434 -0.00004 0.00086 0.00009 0.00095 1.89530 A37 1.90291 -0.00025 -0.00047 -0.00111 -0.00158 1.90133 A38 1.88640 0.00006 0.00068 -0.00058 0.00010 1.88650 A39 1.95513 0.00008 -0.00008 -0.00013 -0.00023 1.95490 A40 1.92956 -0.00017 0.00098 -0.00130 -0.00032 1.92924 A41 1.94039 0.00023 -0.00093 0.00149 0.00056 1.94096 A42 1.91814 0.00001 -0.00012 0.00010 -0.00002 1.91813 A43 1.90554 -0.00004 0.00000 -0.00021 -0.00020 1.90533 A44 1.88915 0.00002 0.00017 -0.00031 -0.00014 1.88900 A45 1.87966 -0.00005 -0.00010 0.00021 0.00011 1.87977 A46 1.87912 0.00005 -0.00031 0.00062 0.00030 1.87943 A47 1.86125 0.00002 0.00064 -0.00021 0.00043 1.86168 A48 1.76175 0.00013 -0.00038 0.00071 0.00034 1.76208 A49 1.88660 0.00026 -0.00002 0.00117 0.00115 1.88775 A50 1.89070 -0.00015 0.00017 -0.00079 -0.00062 1.89008 A51 2.16506 -0.00011 0.00002 -0.00061 -0.00060 2.16447 A52 1.85754 -0.00010 -0.00052 0.00001 -0.00051 1.85702 A53 1.88664 0.00009 -0.00047 0.00037 -0.00010 1.88654 D1 3.13505 0.00011 -0.00084 0.00499 0.00415 3.13920 D2 0.75303 0.00018 -0.00039 0.00516 0.00477 0.75780 D3 -1.19477 0.00028 0.00018 0.00484 0.00503 -1.18974 D4 0.72467 0.00005 0.00008 0.00268 0.00276 0.72743 D5 3.09556 0.00022 0.00015 0.00273 0.00288 3.09844 D6 -1.19590 0.00013 -0.00039 0.00317 0.00278 -1.19312 D7 2.63987 0.00006 -0.00972 -0.00088 -0.01061 2.62926 D8 0.54375 -0.00015 -0.01037 -0.00225 -0.01262 0.53113 D9 -1.54135 0.00002 -0.01141 -0.00114 -0.01255 -1.55391 D10 1.41707 0.00007 0.00427 0.00077 0.00505 1.42213 D11 -2.87806 0.00003 0.00413 0.00058 0.00470 -2.87337 D12 -0.76332 -0.00001 0.00572 -0.00048 0.00525 -0.75807 D13 -2.85778 -0.00008 0.00368 -0.00096 0.00272 -2.85506 D14 1.45172 0.00003 0.00343 -0.00032 0.00311 1.45483 D15 -0.49400 -0.00001 0.00417 -0.00103 0.00315 -0.49086 D16 -0.52204 -0.00004 -0.00210 -0.00049 -0.00258 -0.52461 D17 1.48479 -0.00008 -0.00188 -0.00123 -0.00311 1.48168 D18 -2.66605 -0.00006 -0.00115 -0.00081 -0.00196 -2.66801 D19 1.59499 0.00015 -0.00392 0.00218 -0.00173 1.59325 D20 -2.68137 0.00012 -0.00370 0.00143 -0.00227 -2.68364 D21 -0.54903 0.00013 -0.00297 0.00185 -0.00112 -0.55015 D22 -2.53679 0.00001 -0.00202 -0.00016 -0.00218 -2.53897 D23 -0.52997 -0.00003 -0.00180 -0.00091 -0.00271 -0.53268 D24 1.60238 -0.00001 -0.00108 -0.00049 -0.00157 1.60081 D25 0.33593 0.00005 -0.00095 0.00158 0.00062 0.33655 D26 -1.82681 -0.00004 0.00024 -0.00017 0.00007 -1.82674 D27 2.39868 0.00006 -0.00030 0.00092 0.00062 2.39929 D28 1.12172 -0.00000 -0.00007 0.00012 0.00004 1.12176 D29 -0.99774 0.00001 -0.00012 0.00026 0.00014 -0.99760 D30 -3.07712 -0.00008 0.00067 -0.00102 -0.00034 -3.07746 D31 -3.09372 0.00005 -0.00146 0.00191 0.00045 -3.09326 D32 1.07001 0.00006 -0.00151 0.00205 0.00055 1.07056 D33 -1.00937 -0.00003 -0.00071 0.00078 0.00007 -1.00930 D34 -1.05281 0.00003 -0.00178 0.00185 0.00007 -1.05274 D35 3.11092 0.00004 -0.00182 0.00199 0.00016 3.11108 D36 1.03154 -0.00005 -0.00103 0.00071 -0.00032 1.03122 D37 2.55634 -0.00003 0.00465 -0.00123 0.00341 2.55975 D38 0.50222 0.00003 0.00416 -0.00073 0.00343 0.50564 D39 -1.54452 -0.00003 0.00441 -0.00104 0.00337 -1.54115 D40 0.51616 0.00001 0.00465 -0.00035 0.00431 0.52047 D41 -1.53797 0.00006 0.00417 0.00016 0.00432 -1.53364 D42 2.69848 0.00001 0.00442 -0.00016 0.00427 2.70275 D43 -1.56247 0.00006 0.00338 0.00027 0.00364 -1.55883 D44 2.66659 0.00011 0.00289 0.00077 0.00366 2.67024 D45 0.61985 0.00006 0.00314 0.00045 0.00360 0.62345 D46 1.71110 -0.00019 -0.00244 -0.00108 -0.00352 1.70759 D47 -2.42491 0.00001 -0.00439 0.00130 -0.00309 -2.42800 D48 -0.39957 -0.00005 -0.00261 -0.00034 -0.00295 -0.40252 D49 -2.46711 -0.00015 -0.00283 -0.00081 -0.00365 -2.47076 D50 -0.31994 0.00005 -0.00478 0.00156 -0.00322 -0.32316 D51 1.70540 -0.00001 -0.00300 -0.00008 -0.00308 1.70232 D52 -0.41252 -0.00008 -0.00433 0.00039 -0.00394 -0.41646 D53 1.73465 0.00012 -0.00627 0.00277 -0.00351 1.73114 D54 -2.52319 0.00006 -0.00449 0.00113 -0.00337 -2.52657 D55 1.03543 0.00003 0.00539 0.00032 0.00572 1.04115 D56 -3.12977 0.00012 0.00595 0.00144 0.00739 -3.12238 D57 -1.07878 0.00003 0.00699 0.00018 0.00716 -1.07162 D58 -1.08363 -0.00003 0.00739 -0.00159 0.00581 -1.07782 D59 1.03436 0.00006 0.00796 -0.00048 0.00748 1.04184 D60 3.08535 -0.00003 0.00899 -0.00174 0.00726 3.09261 D61 3.14106 -0.00000 0.00493 0.00059 0.00552 -3.13660 D62 -1.02413 0.00009 0.00549 0.00171 0.00719 -1.01694 D63 1.02686 -0.00000 0.00652 0.00045 0.00697 1.03382 D64 -0.00767 -0.00006 0.00363 -0.00194 0.00169 -0.00598 D65 2.20364 0.00006 0.00156 0.00009 0.00164 2.20529 D66 -2.02380 -0.00005 0.00336 -0.00183 0.00153 -2.02227 D67 -1.58548 -0.00024 -0.00468 -0.00265 -0.00734 -1.59281 D68 2.74648 -0.00026 -0.00528 -0.00246 -0.00775 2.73874 D69 0.38247 0.00006 -0.00503 -0.00108 -0.00611 0.37636 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.032459 0.001800 NO RMS Displacement 0.007084 0.001200 NO Predicted change in Energy=-1.050157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.802953 -8.446884 2.458917 2 8 0 1.725466 -7.449319 2.582152 3 8 0 2.687137 -9.852498 2.878705 4 8 0 4.118678 -7.764973 3.158941 5 8 0 7.414428 -6.952102 5.351036 6 6 0 6.528189 -5.352633 2.245791 7 6 0 7.037459 -5.206543 3.678124 8 6 0 6.543994 -6.480959 4.362183 9 6 0 6.499360 -7.492256 3.204800 10 6 0 5.330019 -8.462579 3.213428 11 8 0 6.497530 -6.741902 2.002166 12 6 0 5.153054 -4.740042 1.999993 13 1 0 7.230855 -4.920933 1.535346 14 1 0 8.122572 -5.221426 3.696313 15 1 0 6.704418 -4.310062 4.181354 16 1 0 5.549665 -6.335725 4.763840 17 1 0 7.417432 -8.072830 3.242863 18 1 0 5.426691 -9.127667 2.363442 19 1 0 5.376232 -9.062107 4.117600 20 8 0 3.304931 -8.465149 0.893797 21 1 0 3.347897 -7.566919 0.594776 22 1 0 5.185161 -3.660683 2.139867 23 1 0 4.411272 -5.162838 2.665676 24 1 0 4.835200 -4.941489 0.980344 25 15 0 7.419331 -6.323256 6.864838 26 8 0 8.675824 -6.747587 7.492737 27 8 0 6.192139 -7.160417 7.553697 28 8 0 6.969428 -4.914927 6.781031 29 1 0 5.393687 -6.665298 7.432243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473533 0.000000 3 O 1.471525 2.605384 0.000000 4 O 1.638953 2.481891 2.546685 0.000000 5 O 5.644859 6.346513 6.072232 4.040793 0.000000 6 C 4.847391 5.251226 5.950045 3.529726 3.603647 7 C 5.469673 5.869282 6.414770 3.915916 2.446982 8 C 4.634940 5.227278 5.333228 2.996438 1.399093 9 C 3.889870 4.814520 4.495567 2.396691 2.394879 10 C 2.637346 3.797105 3.004785 1.398918 3.345994 11 O 4.094568 4.858952 4.996321 2.836149 3.478480 12 C 4.412966 4.407658 5.743700 3.400486 4.608309 13 H 5.735123 6.147995 6.838883 4.517773 4.326528 14 H 6.342955 6.864971 7.187438 4.773842 2.496961 15 H 5.941508 6.099372 6.968073 4.434838 2.975340 16 H 4.161020 4.541404 4.910753 2.581894 2.049893 17 H 4.695521 5.764008 5.067102 3.314152 2.387558 18 H 2.712302 4.069859 2.880283 2.049549 4.196415 19 H 3.122738 4.276304 3.064442 2.045245 3.182409 20 O 1.643751 2.525305 2.499253 2.506652 6.248540 21 H 2.132212 2.568225 3.298001 2.684822 6.287821 22 H 5.355785 5.149647 6.717483 4.361318 5.110253 23 H 3.662568 3.528247 5.001094 2.664588 4.408126 24 H 4.313236 4.304120 5.686472 3.637547 5.458748 25 P 6.725540 7.213149 7.123094 5.167836 1.639227 26 O 7.919443 8.538955 8.172768 6.370593 2.493959 27 O 6.252868 6.689610 6.433342 4.896796 2.527667 28 O 6.965264 7.180032 7.612212 5.419324 2.528437 29 H 5.883869 6.131387 6.182100 4.593043 2.914974 6 7 8 9 10 6 C 0.000000 7 C 1.527179 0.000000 8 C 2.398434 1.528261 0.000000 9 C 2.344891 2.395427 1.537612 0.000000 10 C 3.470403 3.705816 2.592334 1.519527 0.000000 11 O 1.410801 2.336169 2.374854 1.417521 2.406443 12 C 1.525346 2.566072 3.247376 3.292231 3.919314 13 H 1.088502 2.170362 3.300980 3.151803 4.355731 14 H 2.159465 1.085367 2.126433 2.834267 4.305416 15 H 2.205542 1.080664 2.184314 3.334976 4.479872 16 H 2.874813 2.160408 1.082179 2.161039 2.641123 17 H 3.030574 2.923942 2.133032 1.086909 2.123692 18 H 3.934211 4.438263 3.499771 2.129101 1.083588 19 H 4.311713 4.221160 2.843557 2.135194 1.085862 20 O 4.680281 5.683551 5.143757 4.060989 3.079232 21 H 4.212264 5.356424 5.058429 4.092618 3.404167 22 H 2.162785 2.861280 3.839150 4.188336 4.922573 23 H 2.166486 2.814927 3.027223 3.174422 3.468778 24 H 2.153278 3.492594 4.089839 3.771478 4.198760 25 P 4.803315 3.398238 2.656005 3.950795 4.719611 26 O 5.838551 4.428355 3.796862 4.865997 5.696324 27 O 5.617373 4.421794 3.281954 4.372345 4.612680 28 O 4.577628 3.117323 2.912778 4.433172 5.291625 29 H 5.468955 4.350099 3.283664 4.447206 4.586139 11 12 13 14 15 11 O 0.000000 12 C 2.411444 0.000000 13 H 2.017824 2.136791 0.000000 14 H 2.796917 3.453588 2.356955 0.000000 15 H 3.271928 2.711079 2.766164 1.754141 0.000000 16 H 2.947927 3.215953 3.905280 3.000188 2.403342 17 H 2.038853 4.216588 3.589552 2.972094 3.943042 18 H 2.639904 4.411148 4.651598 4.929811 5.305347 19 H 3.334025 4.818123 5.220822 4.740327 4.934580 20 O 3.793514 4.302982 5.327844 6.448682 6.295180 21 H 3.547053 3.636546 4.792001 6.157791 5.893801 22 H 3.351893 1.088858 2.477608 3.672442 2.626310 23 H 2.699288 1.082650 3.047328 3.852193 2.878024 24 H 2.654985 1.086874 2.459189 4.273367 3.760205 25 P 4.966947 5.595471 5.514120 3.427554 3.430034 26 O 5.906892 6.827179 6.396492 4.128933 4.559959 27 O 5.575654 6.146669 6.504980 4.729235 4.445183 28 O 5.137906 5.117433 5.252199 3.307441 2.682240 29 H 5.541667 5.768349 6.418052 4.846519 4.222964 16 17 18 19 20 16 H 0.000000 17 H 2.969758 0.000000 18 H 3.684016 2.418494 0.000000 19 H 2.807288 2.431118 1.756107 0.000000 20 O 4.954847 4.752335 2.664704 3.878086 0.000000 21 H 4.872855 4.881540 3.144121 4.331284 0.947669 22 H 3.764830 5.066229 5.476882 5.755286 5.307622 23 H 2.659679 4.223529 4.103936 4.271245 3.907532 24 H 4.095020 4.646742 4.448248 5.207166 3.842576 25 P 2.812472 4.022401 5.665501 4.384390 7.561039 26 O 4.170058 4.626148 6.521604 5.256983 8.680007 27 O 2.979294 4.573525 5.603100 4.011096 7.375131 28 O 2.846657 4.763579 6.296214 5.179888 7.790516 29 H 2.693199 4.860822 5.635343 4.090459 7.096029 21 22 23 24 25 21 H 0.000000 22 H 4.584924 0.000000 23 H 3.346491 1.769703 0.000000 24 H 3.041976 1.762790 1.751871 0.000000 25 P 7.578717 5.865676 5.294143 6.573757 0.000000 26 O 8.754427 7.096966 6.633125 7.773264 1.467341 27 O 7.528714 6.524699 5.572662 7.069221 1.637488 28 O 7.643187 5.128073 4.851986 6.180906 1.480820 29 H 7.193687 6.089370 5.093396 6.701523 2.131238 26 27 28 29 26 O 0.000000 27 O 2.518499 0.000000 28 O 2.603259 2.498683 0.000000 29 H 3.283726 0.947322 2.443529 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.279033 0.950578 0.259107 2 8 0 3.606264 0.786347 1.686429 3 8 0 3.495660 2.188210 -0.506873 4 8 0 1.720485 0.467628 0.104645 5 8 0 -2.211597 0.130662 -0.763225 6 6 0 0.014419 -2.617411 -0.070972 7 6 0 -1.347484 -1.965305 0.157618 8 6 0 -1.101039 -0.497439 -0.189106 9 6 0 0.027471 -0.579186 -1.230274 10 6 0 1.091796 0.501938 -1.144572 11 8 0 0.623418 -1.857900 -1.092061 12 6 0 0.908423 -2.659865 1.164194 13 1 0 -0.096723 -3.630906 -0.452171 14 1 0 -2.075021 -2.353272 -0.548210 15 1 0 -1.743178 -2.095179 1.154811 16 1 0 -0.760500 0.046562 0.682219 17 1 0 -0.431047 -0.521416 -2.214041 18 1 0 1.811153 0.342321 -1.939060 19 1 0 0.624764 1.469509 -1.302002 20 8 0 4.022308 -0.253926 -0.576734 21 1 0 3.925508 -1.053277 -0.076990 22 1 0 0.463576 -3.285495 1.936405 23 1 0 1.073421 -1.666793 1.562583 24 1 0 1.877902 -3.077280 0.905019 25 15 0 -3.441392 0.711174 0.152022 26 8 0 -4.575281 0.926113 -0.754170 27 8 0 -2.844467 2.173453 0.584210 28 8 0 -3.513504 -0.094223 1.392571 29 1 0 -2.382276 2.071650 1.404841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6638114 0.2055583 0.1797703 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1693.0132652583 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.84D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000610 -0.000049 -0.000093 Ang= -0.07 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) = -1589.61248806 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 15 0.000594968 -0.000405289 -0.000252817 2 8 -0.000473313 0.000434100 0.000012501 3 8 0.000008939 0.000011923 0.000045802 4 8 -0.000065620 -0.000420423 0.000215140 5 8 0.000170635 -0.000219177 0.000017568 6 6 -0.000028706 0.000019848 -0.000025456 7 6 -0.000311034 0.000142897 -0.000066747 8 6 0.000034741 0.000228898 -0.000014953 9 6 -0.000080136 -0.000012609 0.000022512 10 6 -0.000195084 0.000254360 -0.000138697 11 8 0.000315486 0.000191353 -0.000193932 12 6 -0.000063281 -0.000149898 0.000112766 13 1 -0.000082252 0.000045319 -0.000016117 14 1 0.000107212 -0.000030549 -0.000015576 15 1 0.000116617 -0.000146780 -0.000015991 16 1 0.000010238 -0.000095603 0.000064463 17 1 -0.000018374 -0.000055292 -0.000027948 18 1 -0.000044132 -0.000049664 0.000010056 19 1 0.000006760 -0.000008199 0.000013181 20 8 -0.000265191 0.000017504 0.000154197 21 1 0.000268187 -0.000047122 0.000069243 22 1 0.000088180 0.000018688 0.000004659 23 1 0.000013390 0.000132588 -0.000133707 24 1 -0.000014249 0.000029571 -0.000012819 25 15 -0.001411068 0.000565069 -0.000139806 26 8 0.001262760 -0.000397457 0.000545046 27 8 -0.000072740 -0.000020095 -0.000322581 28 8 0.000047410 -0.000089443 -0.000118504 29 1 0.000079659 0.000055482 0.000208516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411068 RMS 0.000277212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429482 RMS 0.000161653 Search for a local minimum. Step number 16 out of a maximum of 161 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 11 12 13 14 15 16 DE= -1.33D-05 DEPred=-1.05D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 4.6086D+00 1.1565D-01 Trust test= 1.27D+00 RLast= 3.86D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00500 0.00588 0.00610 Eigenvalues --- 0.00757 0.01756 0.02564 0.03003 0.03143 Eigenvalues --- 0.03275 0.03666 0.04217 0.04480 0.04955 Eigenvalues --- 0.05309 0.05451 0.05602 0.05733 0.05917 Eigenvalues --- 0.05987 0.06598 0.06752 0.06823 0.07534 Eigenvalues --- 0.07748 0.08563 0.11449 0.13063 0.13251 Eigenvalues --- 0.15596 0.15675 0.15838 0.15962 0.16002 Eigenvalues --- 0.16091 0.16293 0.16525 0.16966 0.17655 Eigenvalues --- 0.17964 0.18657 0.19903 0.20099 0.21240 Eigenvalues --- 0.22234 0.22462 0.23406 0.23902 0.24308 Eigenvalues --- 0.24878 0.25727 0.25909 0.26628 0.27385 Eigenvalues --- 0.28325 0.30041 0.32724 0.33469 0.33809 Eigenvalues --- 0.33902 0.34048 0.34559 0.34637 0.34771 Eigenvalues --- 0.34982 0.35293 0.35535 0.37459 0.40424 Eigenvalues --- 0.41946 0.43842 0.47246 0.48196 0.50001 Eigenvalues --- 0.54424 0.57066 0.59995 0.64678 1.03566 Eigenvalues --- 1.36995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-3.01313369D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77062 -1.28603 -0.98520 0.38049 0.11176 RFO-DIIS coefs: 0.00836 Iteration 1 RMS(Cart)= 0.01416163 RMS(Int)= 0.00007470 Iteration 2 RMS(Cart)= 0.00014488 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78457 0.00064 0.00141 -0.00001 0.00140 2.78597 R2 2.78078 0.00000 -0.00018 -0.00011 -0.00029 2.78049 R3 3.09717 -0.00012 0.00015 -0.00011 0.00004 3.09721 R4 3.10624 -0.00021 0.00033 -0.00061 -0.00028 3.10596 R5 2.64357 -0.00027 0.00093 -0.00077 0.00016 2.64373 R6 2.64390 0.00022 -0.00024 0.00063 0.00039 2.64430 R7 3.09769 0.00020 0.00084 -0.00019 0.00065 3.09834 R8 2.88595 -0.00000 -0.00087 0.00039 -0.00049 2.88546 R9 2.66603 0.00002 0.00086 -0.00059 0.00027 2.66630 R10 2.88249 -0.00000 -0.00010 0.00018 0.00008 2.88256 R11 2.05697 -0.00002 -0.00047 0.00024 -0.00023 2.05674 R12 2.88800 0.00005 -0.00079 0.00038 -0.00041 2.88759 R13 2.05105 0.00011 0.00071 -0.00025 0.00046 2.05150 R14 2.04216 -0.00017 -0.00073 0.00029 -0.00045 2.04171 R15 2.90566 0.00013 -0.00028 0.00052 0.00025 2.90591 R16 2.04502 0.00000 0.00004 -0.00007 -0.00002 2.04500 R17 2.87149 0.00026 -0.00051 0.00017 -0.00035 2.87114 R18 2.67873 0.00033 -0.00283 0.00344 0.00062 2.67934 R19 2.05396 0.00001 0.00098 -0.00054 0.00044 2.05440 R20 2.04768 0.00002 -0.00096 0.00043 -0.00053 2.04715 R21 2.05198 0.00002 0.00030 -0.00005 0.00025 2.05223 R22 2.05764 0.00002 -0.00013 0.00021 0.00008 2.05772 R23 2.04591 -0.00014 -0.00033 0.00006 -0.00026 2.04565 R24 2.05389 0.00001 0.00025 -0.00022 0.00003 2.05393 R25 1.79084 -0.00005 -0.00027 -0.00004 -0.00032 1.79052 R26 2.77287 0.00143 0.00135 0.00048 0.00183 2.77470 R27 3.09440 -0.00007 0.00043 -0.00035 0.00008 3.09448 R28 2.79834 -0.00009 0.00029 -0.00036 -0.00008 2.79827 R29 1.79018 -0.00006 -0.00031 0.00004 -0.00027 1.78991 A1 2.17154 0.00000 -0.00094 0.00027 -0.00066 2.17088 A2 1.84380 -0.00002 -0.00047 0.00004 -0.00042 1.84337 A3 1.88647 0.00009 0.00123 0.00044 0.00168 1.88815 A4 1.91640 0.00009 0.00073 -0.00011 0.00062 1.91702 A5 1.85985 0.00000 -0.00043 -0.00026 -0.00069 1.85916 A6 1.73772 -0.00022 0.00012 -0.00058 -0.00046 1.73726 A7 2.09936 -0.00000 -0.00019 0.00098 0.00078 2.10015 A8 2.12396 -0.00011 -0.00304 0.00204 -0.00101 2.12295 A9 1.83735 -0.00010 -0.00035 -0.00034 -0.00069 1.83666 A10 1.99692 0.00004 0.00034 0.00019 0.00053 1.99745 A11 1.93793 0.00004 0.00056 -0.00011 0.00044 1.93837 A12 1.92630 0.00013 0.00151 0.00007 0.00158 1.92788 A13 1.86697 0.00001 -0.00059 -0.00001 -0.00060 1.86637 A14 1.89390 -0.00012 -0.00145 0.00018 -0.00127 1.89264 A15 1.80530 0.00017 -0.00232 0.00132 -0.00100 1.80430 A16 1.92602 -0.00005 -0.00105 -0.00019 -0.00124 1.92478 A17 1.99691 -0.00001 0.00222 -0.00046 0.00176 1.99867 A18 1.87956 -0.00008 0.00017 -0.00061 -0.00043 1.87913 A19 1.96473 -0.00005 -0.00124 0.00104 -0.00019 1.96454 A20 1.88776 0.00002 0.00192 -0.00104 0.00088 1.88863 A21 1.97827 0.00005 -0.00009 0.00069 0.00060 1.97887 A22 1.90560 0.00001 0.00012 0.00047 0.00059 1.90619 A23 1.93318 -0.00008 0.00054 -0.00084 -0.00030 1.93288 A24 1.79355 -0.00005 -0.00042 -0.00026 -0.00067 1.79288 A25 1.92933 0.00006 -0.00048 0.00023 -0.00025 1.92907 A26 1.91875 0.00001 0.00027 -0.00024 0.00003 1.91878 A27 2.02423 -0.00001 -0.00123 0.00092 -0.00031 2.02392 A28 1.86554 -0.00008 -0.00075 -0.00021 -0.00095 1.86459 A29 1.87595 0.00003 0.00070 -0.00062 0.00007 1.87602 A30 1.91968 0.00021 0.00227 -0.00022 0.00204 1.92172 A31 1.88464 -0.00011 -0.00042 -0.00110 -0.00151 1.88312 A32 1.88973 -0.00005 -0.00061 0.00132 0.00071 1.89044 A33 1.92591 0.00036 0.00173 -0.00061 0.00111 1.92702 A34 1.93134 -0.00014 0.00076 0.00019 0.00094 1.93228 A35 1.92262 -0.00011 -0.00220 0.00134 -0.00086 1.92176 A36 1.89530 -0.00003 0.00315 -0.00167 0.00147 1.89677 A37 1.90133 -0.00010 -0.00369 0.00095 -0.00273 1.89859 A38 1.88650 0.00001 0.00024 -0.00023 0.00001 1.88652 A39 1.95490 0.00007 -0.00031 0.00003 -0.00027 1.95463 A40 1.92924 -0.00017 -0.00106 0.00002 -0.00105 1.92820 A41 1.94096 0.00021 0.00143 0.00042 0.00185 1.94281 A42 1.91813 0.00003 0.00007 -0.00013 -0.00006 1.91807 A43 1.90533 -0.00002 -0.00033 0.00007 -0.00026 1.90507 A44 1.88900 0.00002 -0.00025 -0.00019 -0.00044 1.88857 A45 1.87977 -0.00007 0.00012 -0.00020 -0.00008 1.87969 A46 1.87943 0.00006 0.00090 0.00004 0.00094 1.88036 A47 1.86168 -0.00013 0.00087 -0.00106 -0.00019 1.86148 A48 1.76208 -0.00000 0.00036 -0.00041 -0.00006 1.76203 A49 1.88775 -0.00009 0.00138 -0.00099 0.00039 1.88814 A50 1.89008 0.00013 -0.00065 0.00133 0.00068 1.89076 A51 2.16447 0.00002 -0.00118 0.00075 -0.00043 2.16404 A52 1.85702 0.00007 -0.00048 0.00016 -0.00032 1.85670 A53 1.88654 0.00004 -0.00016 -0.00057 -0.00072 1.88582 D1 3.13920 0.00020 0.00845 0.00618 0.01464 -3.12935 D2 0.75780 0.00014 0.00950 0.00587 0.01537 0.77317 D3 -1.18974 0.00021 0.00969 0.00646 0.01615 -1.17360 D4 0.72743 0.00010 0.00596 0.00409 0.01004 0.73748 D5 3.09844 0.00018 0.00534 0.00459 0.00993 3.10837 D6 -1.19312 0.00019 0.00605 0.00415 0.01020 -1.18292 D7 2.62926 0.00001 -0.02622 -0.00090 -0.02712 2.60214 D8 0.53113 -0.00010 -0.03176 0.00146 -0.03030 0.50083 D9 -1.55391 0.00004 -0.03112 0.00076 -0.03036 -1.58427 D10 1.42213 0.00000 0.00476 -0.00147 0.00329 1.42541 D11 -2.87337 -0.00002 0.00427 -0.00110 0.00317 -2.87020 D12 -0.75807 -0.00005 0.00504 -0.00163 0.00340 -0.75467 D13 -2.85506 0.00003 0.00759 -0.00007 0.00752 -2.84754 D14 1.45483 -0.00007 0.00786 -0.00100 0.00686 1.46170 D15 -0.49086 -0.00011 0.00778 -0.00066 0.00711 -0.48375 D16 -0.52461 -0.00001 -0.00496 0.00016 -0.00480 -0.52941 D17 1.48168 -0.00004 -0.00642 0.00007 -0.00635 1.47533 D18 -2.66801 -0.00006 -0.00310 -0.00178 -0.00488 -2.67289 D19 1.59325 0.00011 -0.00311 0.00013 -0.00298 1.59027 D20 -2.68364 0.00008 -0.00457 0.00003 -0.00454 -2.68818 D21 -0.55015 0.00006 -0.00125 -0.00182 -0.00306 -0.55321 D22 -2.53897 0.00001 -0.00434 0.00042 -0.00392 -2.54289 D23 -0.53268 -0.00001 -0.00581 0.00033 -0.00548 -0.53815 D24 1.60081 -0.00003 -0.00248 -0.00152 -0.00400 1.59681 D25 0.33655 0.00001 0.00103 0.00066 0.00169 0.33825 D26 -1.82674 -0.00005 -0.00004 0.00061 0.00057 -1.82617 D27 2.39929 0.00002 0.00122 0.00036 0.00158 2.40087 D28 1.12176 0.00002 0.00013 -0.00184 -0.00171 1.12005 D29 -0.99760 0.00002 0.00031 -0.00222 -0.00191 -0.99951 D30 -3.07746 -0.00004 -0.00080 -0.00215 -0.00295 -3.08041 D31 -3.09326 0.00002 0.00099 -0.00210 -0.00111 -3.09437 D32 1.07056 0.00001 0.00117 -0.00248 -0.00131 1.06925 D33 -1.00930 -0.00005 0.00007 -0.00241 -0.00234 -1.01164 D34 -1.05274 0.00003 0.00028 -0.00196 -0.00168 -1.05442 D35 3.11108 0.00003 0.00046 -0.00235 -0.00189 3.10920 D36 1.03122 -0.00003 -0.00064 -0.00228 -0.00292 1.02830 D37 2.55975 0.00000 0.00685 -0.00037 0.00648 2.56623 D38 0.50564 -0.00000 0.00701 -0.00111 0.00590 0.51154 D39 -1.54115 -0.00002 0.00712 -0.00079 0.00634 -1.53482 D40 0.52047 0.00001 0.00908 -0.00053 0.00854 0.52901 D41 -1.53364 0.00001 0.00923 -0.00127 0.00796 -1.52568 D42 2.70275 -0.00001 0.00935 -0.00095 0.00840 2.71114 D43 -1.55883 0.00007 0.00733 0.00053 0.00786 -1.55097 D44 2.67024 0.00007 0.00748 -0.00021 0.00728 2.67752 D45 0.62345 0.00005 0.00760 0.00011 0.00772 0.63116 D46 1.70759 -0.00017 -0.00813 0.00087 -0.00725 1.70033 D47 -2.42800 0.00004 -0.00658 0.00104 -0.00554 -2.43354 D48 -0.40252 -0.00005 -0.00731 0.00216 -0.00515 -0.40767 D49 -2.47076 -0.00013 -0.00840 0.00176 -0.00664 -2.47740 D50 -0.32316 0.00008 -0.00685 0.00192 -0.00493 -0.32809 D51 1.70232 -0.00001 -0.00758 0.00304 -0.00454 1.69778 D52 -0.41646 -0.00008 -0.00905 0.00177 -0.00728 -0.42374 D53 1.73114 0.00013 -0.00750 0.00194 -0.00556 1.72558 D54 -2.52657 0.00004 -0.00823 0.00306 -0.00517 -2.53174 D55 1.04115 0.00003 0.00460 0.00073 0.00533 1.04647 D56 -3.12238 0.00006 0.00860 -0.00048 0.00813 -3.11425 D57 -1.07162 0.00001 0.00860 -0.00116 0.00744 -1.06417 D58 -1.07782 -0.00003 0.00467 0.00052 0.00519 -1.07263 D59 1.04184 0.00001 0.00867 -0.00069 0.00799 1.04983 D60 3.09261 -0.00005 0.00867 -0.00136 0.00730 3.09991 D61 -3.13660 -0.00002 0.00437 -0.00030 0.00407 -3.13253 D62 -1.01694 0.00002 0.00838 -0.00151 0.00687 -1.01007 D63 1.03382 -0.00004 0.00838 -0.00219 0.00619 1.04001 D64 -0.00598 -0.00005 0.00374 -0.00166 0.00208 -0.00390 D65 2.20529 0.00002 0.00319 -0.00081 0.00238 2.20767 D66 -2.02227 -0.00003 0.00361 -0.00148 0.00213 -2.02013 D67 -1.59281 -0.00013 -0.01569 -0.00294 -0.01863 -1.61144 D68 2.73874 -0.00003 -0.01658 -0.00204 -0.01862 2.72012 D69 0.37636 -0.00021 -0.01419 -0.00414 -0.01833 0.35803 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.085012 0.001800 NO RMS Displacement 0.014149 0.001200 NO Predicted change in Energy=-1.493263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.804583 -8.444726 2.446106 2 8 0 1.728755 -7.443020 2.558621 3 8 0 2.675925 -9.851873 2.856377 4 8 0 4.111765 -7.771551 3.170227 5 8 0 7.414808 -6.952295 5.349172 6 6 0 6.518869 -5.355780 2.243755 7 6 0 7.040522 -5.210174 3.671397 8 6 0 6.544209 -6.480515 4.360474 9 6 0 6.492964 -7.494416 3.205473 10 6 0 5.325026 -8.465993 3.224630 11 8 0 6.484159 -6.745367 2.001673 12 6 0 5.143776 -4.739000 2.008154 13 1 0 7.216189 -4.926396 1.526854 14 1 0 8.125850 -5.233431 3.679681 15 1 0 6.718188 -4.311397 4.176992 16 1 0 5.551366 -6.330236 4.763911 17 1 0 7.411282 -8.075273 3.239677 18 1 0 5.419561 -9.138759 2.380829 19 1 0 5.376594 -9.056814 4.134386 20 8 0 3.332237 -8.458044 0.889560 21 1 0 3.392883 -7.558681 0.597625 22 1 0 5.181201 -3.659829 2.148489 23 1 0 4.404226 -5.158813 2.677968 24 1 0 4.818559 -4.938026 0.990336 25 15 0 7.420705 -6.321037 6.862337 26 8 0 8.682353 -6.737751 7.487254 27 8 0 6.199596 -7.163396 7.555754 28 8 0 6.963229 -4.915205 6.778309 29 1 0 5.401620 -6.664202 7.449976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474273 0.000000 3 O 1.471373 2.605449 0.000000 4 O 1.638976 2.482082 2.547131 0.000000 5 O 5.648833 6.352888 6.089219 4.040925 0.000000 6 C 4.835127 5.234587 5.946291 3.533900 3.604883 7 C 5.468715 5.868453 6.423343 3.922938 2.447449 8 C 4.637643 5.230840 5.347148 3.000041 1.399301 9 C 3.883797 4.808195 4.499917 2.397531 2.395650 10 C 2.638027 3.797790 3.012310 1.399004 3.342476 11 O 4.077330 4.838468 4.988341 2.836693 3.480615 12 C 4.404092 4.390570 5.740317 3.407613 4.606372 13 H 5.717162 6.124531 6.829492 4.520292 4.330570 14 H 6.336403 6.860166 7.190933 4.776450 2.499455 15 H 5.949511 6.109061 6.984325 4.447435 2.972142 16 H 4.169904 4.551257 4.930393 2.586439 2.049855 17 H 4.689128 5.758011 5.072162 3.314194 2.389783 18 H 2.706299 4.065611 2.874407 2.050058 4.191979 19 H 3.136907 4.288834 3.091769 2.044822 3.171596 20 O 1.643603 2.527290 2.498374 2.506069 6.230795 21 H 2.132617 2.574530 3.297684 2.679624 6.254660 22 H 5.350900 5.138106 6.717063 4.369657 5.106242 23 H 3.661946 3.519942 5.004365 2.674744 4.406304 24 H 4.297943 4.275677 5.676169 3.644222 5.458685 25 P 6.732142 7.223511 7.143350 5.165728 1.639570 26 O 7.929383 8.552272 8.198778 6.371478 2.494813 27 O 6.267091 6.711032 6.459746 4.895073 2.527906 28 O 6.965618 7.182989 7.624514 5.413669 2.529049 29 H 5.912156 6.166186 6.220274 4.605019 2.923919 6 7 8 9 10 6 C 0.000000 7 C 1.526920 0.000000 8 C 2.397117 1.528044 0.000000 9 C 2.345066 2.394716 1.537741 0.000000 10 C 3.472866 3.707140 2.592040 1.519344 0.000000 11 O 1.410943 2.335452 2.374384 1.417846 2.408271 12 C 1.525387 2.566326 3.244610 3.293356 3.924683 13 H 1.088381 2.170358 3.300946 3.152070 4.357487 14 H 2.158527 1.085609 2.126096 2.829000 4.301295 15 H 2.206325 1.080428 2.183805 3.335593 4.484257 16 H 2.869984 2.160026 1.082166 2.161168 2.642361 17 H 3.030496 2.921068 2.133367 1.087140 2.122581 18 H 3.941852 4.441493 3.500012 2.129810 1.083306 19 H 4.310097 4.216593 2.837562 2.133131 1.085995 20 O 4.648926 5.660270 5.125879 4.035124 3.069825 21 H 4.163448 5.316844 5.025170 4.051604 3.384900 22 H 2.162101 2.860051 3.834963 4.188317 4.927269 23 H 2.167729 2.817728 3.026095 3.177440 3.476227 24 H 2.153284 3.492746 4.088395 3.774334 4.206559 25 P 4.803783 3.400096 2.655748 3.950972 4.714405 26 O 5.838218 4.426044 3.796654 4.868225 5.694596 27 O 5.620209 4.428370 3.285559 4.372709 4.606546 28 O 4.577525 3.121839 2.910618 4.431550 5.283979 29 H 5.483152 4.367821 3.299133 4.460504 4.594112 11 12 13 14 15 11 O 0.000000 12 C 2.412918 0.000000 13 H 2.017419 2.135805 0.000000 14 H 2.792277 3.454161 2.357205 0.000000 15 H 3.272765 2.713941 2.765766 1.754702 0.000000 16 H 2.944893 3.208170 3.901403 3.001084 2.404508 17 H 2.039819 4.217695 3.589882 2.963153 3.940267 18 H 2.646781 4.424118 4.658449 4.925708 5.311878 19 H 3.334360 4.818567 5.219549 4.731112 4.931600 20 O 3.755618 4.285349 5.288079 6.415733 6.282242 21 H 3.491248 3.606358 4.733927 6.107931 5.866376 22 H 3.352581 1.088901 2.476247 3.673109 2.627108 23 H 2.701971 1.082510 3.047330 3.854799 2.884372 24 H 2.657726 1.086891 2.456953 4.272940 3.762450 25 P 4.968222 5.590200 5.518535 3.436483 3.426844 26 O 5.909630 6.821808 6.399767 4.131621 4.550052 27 O 5.577056 6.145594 6.510397 4.739110 4.451839 28 O 5.137631 5.108408 5.257556 3.324824 2.681693 29 H 5.555402 5.778089 6.433973 4.866587 4.240457 16 17 18 19 20 16 H 0.000000 17 H 2.971150 0.000000 18 H 3.685681 2.415693 0.000000 19 H 2.803761 2.429791 1.755996 0.000000 20 O 4.945977 4.723153 2.654087 3.881600 0.000000 21 H 4.850367 4.836820 3.127920 4.322984 0.947501 22 H 3.756132 5.065580 5.489032 5.754079 5.294001 23 H 2.653171 4.226540 4.118151 4.273297 3.902883 24 H 4.088413 4.650169 4.465516 5.211610 3.822283 25 P 2.810321 4.025059 5.659333 4.370879 7.546949 26 O 4.169622 4.631037 6.518146 5.248602 8.666759 27 O 2.984753 4.574738 5.593779 3.996014 7.371297 28 O 2.837864 4.765364 6.289606 5.163397 7.772591 29 H 2.710887 4.874062 5.640922 4.088809 7.109098 21 22 23 24 25 21 H 0.000000 22 H 4.561174 0.000000 23 H 3.333168 1.769461 0.000000 24 H 3.009088 1.762559 1.751720 0.000000 25 P 7.549948 5.858137 5.287613 6.569953 0.000000 26 O 8.724643 7.087601 6.627567 7.770319 1.468308 27 O 7.513285 6.523085 5.570862 7.068540 1.637529 28 O 7.611582 5.117307 4.839487 6.172581 1.480779 29 H 7.196515 6.097591 5.102259 6.711677 2.130677 26 27 28 29 26 O 0.000000 27 O 2.519910 0.000000 28 O 2.603778 2.498383 0.000000 29 H 3.281768 0.947180 2.439006 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.282600 0.945515 0.260099 2 8 0 3.614453 0.767004 1.685402 3 8 0 3.513610 2.185303 -0.497858 4 8 0 1.716466 0.485980 0.110790 5 8 0 -2.212656 0.131633 -0.764147 6 6 0 0.023649 -2.610512 -0.075115 7 6 0 -1.343925 -1.968052 0.145047 8 6 0 -1.101799 -0.497189 -0.190891 9 6 0 0.030745 -0.568767 -1.228615 10 6 0 1.086047 0.520485 -1.137646 11 8 0 0.633904 -1.844497 -1.090777 12 6 0 0.908941 -2.651760 1.166401 13 1 0 -0.077530 -3.623674 -0.459613 14 1 0 -2.061567 -2.355789 -0.571330 15 1 0 -1.749267 -2.105365 1.137100 16 1 0 -0.765947 0.041869 0.685296 17 1 0 -0.424891 -0.510988 -2.213973 18 1 0 1.805400 0.373964 -1.934272 19 1 0 0.607965 1.483924 -1.288006 20 8 0 4.003183 -0.262918 -0.589537 21 1 0 3.890186 -1.066639 -0.100637 22 1 0 0.460724 -3.281793 1.933125 23 1 0 1.067444 -1.659799 1.569783 24 1 0 1.881883 -3.064913 0.913378 25 15 0 -3.444417 0.705619 0.153184 26 8 0 -4.581882 0.913113 -0.751829 27 8 0 -2.854895 2.171369 0.583930 28 8 0 -3.510169 -0.099248 1.394382 29 1 0 -2.405194 2.075027 1.411962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6664923 0.2053179 0.1797652 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1693.2479700534 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.84D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001370 -0.000036 -0.000225 Ang= -0.16 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) = -1589.61250808 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 15 -0.000014550 0.000346058 -0.000190284 2 8 0.000244146 -0.000221112 -0.000120594 3 8 -0.000028542 -0.000246743 0.000143290 4 8 0.000114840 -0.000320852 0.000059875 5 8 0.000094272 0.000045278 0.000089015 6 6 0.000016313 0.000027016 -0.000104365 7 6 -0.000055065 -0.000157052 0.000013414 8 6 -0.000039839 -0.000001048 0.000025037 9 6 0.000164644 0.000188110 0.000082356 10 6 -0.000413330 0.000324075 0.000144447 11 8 0.000032389 -0.000026790 -0.000067829 12 6 0.000001928 -0.000104777 0.000017988 13 1 0.000032027 0.000086861 -0.000001146 14 1 0.000015267 0.000050159 0.000046046 15 1 0.000027942 0.000024008 -0.000018766 16 1 0.000007737 -0.000096187 0.000045852 17 1 -0.000017822 0.000141283 -0.000091185 18 1 -0.000050000 -0.000034639 -0.000107210 19 1 -0.000046502 -0.000098557 -0.000048817 20 8 -0.000430933 -0.000080555 0.000226234 21 1 0.000350968 0.000152187 0.000003811 22 1 0.000052828 -0.000014564 -0.000006881 23 1 0.000008133 0.000008046 -0.000039001 24 1 -0.000034501 0.000020977 -0.000001513 25 15 -0.000252648 0.000024996 0.000083067 26 8 0.000177459 -0.000092305 0.000021588 27 8 0.000070570 -0.000011746 -0.000203956 28 8 -0.000004222 -0.000045380 -0.000066803 29 1 -0.000023508 0.000113254 0.000066331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430933 RMS 0.000135155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393528 RMS 0.000089637 Search for a local minimum. Step number 17 out of a maximum of 161 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 11 12 13 14 15 16 17 DE= -2.00D-05 DEPred=-1.49D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 4.6086D+00 2.3833D-01 Trust test= 1.34D+00 RLast= 7.94D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00234 0.00493 0.00589 0.00606 Eigenvalues --- 0.00756 0.01693 0.02257 0.03021 0.03151 Eigenvalues --- 0.03300 0.03624 0.04220 0.04602 0.04935 Eigenvalues --- 0.05287 0.05457 0.05596 0.05784 0.05931 Eigenvalues --- 0.06003 0.06553 0.06793 0.06841 0.07523 Eigenvalues --- 0.07803 0.08569 0.11495 0.13037 0.13341 Eigenvalues --- 0.15580 0.15644 0.15905 0.15960 0.16000 Eigenvalues --- 0.16088 0.16311 0.16517 0.16944 0.17730 Eigenvalues --- 0.17973 0.18804 0.19990 0.20222 0.21223 Eigenvalues --- 0.22235 0.22722 0.23535 0.24203 0.24281 Eigenvalues --- 0.24915 0.25696 0.26009 0.26684 0.27181 Eigenvalues --- 0.28352 0.29275 0.32688 0.33484 0.33816 Eigenvalues --- 0.33891 0.34102 0.34558 0.34680 0.34815 Eigenvalues --- 0.35006 0.35388 0.35554 0.37441 0.39524 Eigenvalues --- 0.41090 0.43603 0.47392 0.48514 0.49797 Eigenvalues --- 0.55074 0.57284 0.62231 0.64460 1.06781 Eigenvalues --- 1.35512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-1.63056889D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61342 0.05084 -0.62712 -0.36769 0.27526 RFO-DIIS coefs: 0.10383 -0.04855 Iteration 1 RMS(Cart)= 0.01105656 RMS(Int)= 0.00005301 Iteration 2 RMS(Cart)= 0.00009663 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78597 -0.00034 0.00128 -0.00073 0.00055 2.78652 R2 2.78049 0.00028 -0.00004 0.00015 0.00011 2.78060 R3 3.09721 -0.00010 -0.00000 -0.00008 -0.00008 3.09713 R4 3.10596 -0.00024 -0.00033 -0.00026 -0.00059 3.10537 R5 2.64373 -0.00039 -0.00009 -0.00046 -0.00055 2.64318 R6 2.64430 0.00002 0.00041 -0.00019 0.00022 2.64452 R7 3.09834 -0.00010 0.00101 -0.00080 0.00021 3.09855 R8 2.88546 0.00007 -0.00068 0.00065 -0.00003 2.88544 R9 2.66630 -0.00003 0.00042 -0.00038 0.00004 2.66633 R10 2.88256 -0.00006 0.00008 -0.00023 -0.00015 2.88241 R11 2.05674 0.00006 -0.00026 0.00022 -0.00003 2.05671 R12 2.88759 -0.00001 -0.00030 -0.00012 -0.00042 2.88717 R13 2.05150 0.00001 0.00064 -0.00037 0.00027 2.05178 R14 2.04171 0.00000 -0.00077 0.00052 -0.00024 2.04147 R15 2.90591 -0.00006 0.00056 -0.00072 -0.00016 2.90575 R16 2.04500 -0.00000 0.00013 -0.00013 -0.00001 2.04499 R17 2.87114 0.00033 0.00024 0.00027 0.00051 2.87166 R18 2.67934 0.00007 -0.00061 0.00071 0.00010 2.67944 R19 2.05440 -0.00009 0.00047 -0.00039 0.00008 2.05447 R20 2.04715 0.00010 -0.00042 0.00030 -0.00012 2.04703 R21 2.05223 0.00001 0.00020 -0.00005 0.00015 2.05238 R22 2.05772 -0.00001 0.00012 -0.00016 -0.00004 2.05769 R23 2.04565 -0.00003 -0.00040 0.00023 -0.00018 2.04547 R24 2.05393 0.00001 0.00011 -0.00003 0.00008 2.05401 R25 1.79052 0.00017 -0.00003 -0.00003 -0.00006 1.79046 R26 2.77470 0.00019 0.00177 -0.00069 0.00108 2.77578 R27 3.09448 -0.00015 0.00000 -0.00022 -0.00022 3.09426 R28 2.79827 -0.00004 -0.00005 0.00003 -0.00001 2.79825 R29 1.78991 0.00007 -0.00030 0.00026 -0.00003 1.78988 A1 2.17088 0.00001 -0.00061 0.00000 -0.00061 2.17027 A2 1.84337 -0.00003 -0.00050 -0.00006 -0.00055 1.84283 A3 1.88815 -0.00004 0.00107 0.00011 0.00118 1.88933 A4 1.91702 0.00011 0.00070 0.00005 0.00076 1.91777 A5 1.85916 0.00008 -0.00028 0.00013 -0.00016 1.85901 A6 1.73726 -0.00019 -0.00033 -0.00031 -0.00064 1.73662 A7 2.10015 0.00001 0.00065 0.00009 0.00074 2.10089 A8 2.12295 -0.00002 -0.00070 0.00050 -0.00020 2.12275 A9 1.83666 -0.00003 -0.00030 -0.00006 -0.00036 1.83630 A10 1.99745 0.00004 0.00058 -0.00033 0.00025 1.99771 A11 1.93837 -0.00001 -0.00014 0.00040 0.00026 1.93863 A12 1.92788 -0.00003 0.00217 -0.00182 0.00035 1.92823 A13 1.86637 0.00005 -0.00041 0.00064 0.00022 1.86660 A14 1.89264 -0.00002 -0.00185 0.00116 -0.00069 1.89194 A15 1.80430 0.00007 -0.00085 0.00050 -0.00035 1.80396 A16 1.92478 -0.00001 -0.00113 0.00063 -0.00051 1.92428 A17 1.99867 -0.00002 0.00206 -0.00134 0.00072 1.99939 A18 1.87913 -0.00001 -0.00049 0.00029 -0.00021 1.87892 A19 1.96454 -0.00001 -0.00038 0.00049 0.00011 1.96465 A20 1.88863 -0.00002 0.00057 -0.00042 0.00015 1.88878 A21 1.97887 0.00002 0.00062 -0.00009 0.00052 1.97939 A22 1.90619 0.00003 -0.00007 0.00029 0.00022 1.90640 A23 1.93288 -0.00004 -0.00065 0.00024 -0.00040 1.93247 A24 1.79288 -0.00005 -0.00046 -0.00019 -0.00064 1.79223 A25 1.92907 0.00006 0.00057 -0.00019 0.00037 1.92945 A26 1.91878 -0.00001 0.00000 -0.00008 -0.00008 1.91870 A27 2.02392 -0.00006 0.00030 -0.00046 -0.00016 2.02376 A28 1.86459 0.00007 -0.00050 0.00037 -0.00012 1.86447 A29 1.87602 -0.00001 0.00043 -0.00053 -0.00011 1.87591 A30 1.92172 0.00003 0.00208 -0.00109 0.00100 1.92272 A31 1.88312 0.00006 -0.00165 0.00157 -0.00008 1.88304 A32 1.89044 -0.00010 -0.00077 0.00018 -0.00059 1.88985 A33 1.92702 0.00015 0.00208 -0.00092 0.00115 1.92818 A34 1.93228 -0.00010 0.00048 -0.00050 -0.00003 1.93225 A35 1.92176 -0.00006 -0.00090 0.00033 -0.00057 1.92120 A36 1.89677 -0.00004 0.00112 -0.00053 0.00058 1.89735 A37 1.89859 0.00007 -0.00251 0.00148 -0.00102 1.89757 A38 1.88652 -0.00002 -0.00035 0.00020 -0.00016 1.88636 A39 1.95463 -0.00003 -0.00027 -0.00000 -0.00026 1.95437 A40 1.92820 -0.00009 -0.00140 0.00040 -0.00100 1.92720 A41 1.94281 0.00003 0.00204 -0.00097 0.00106 1.94387 A42 1.91807 0.00006 0.00001 0.00037 0.00039 1.91845 A43 1.90507 0.00003 -0.00029 0.00026 -0.00003 1.90504 A44 1.88857 0.00000 -0.00047 0.00014 -0.00034 1.88823 A45 1.87969 -0.00003 0.00009 -0.00019 -0.00010 1.87959 A46 1.88036 0.00011 0.00104 0.00003 0.00107 1.88144 A47 1.86148 -0.00010 -0.00020 0.00023 0.00003 1.86151 A48 1.76203 -0.00005 0.00049 -0.00075 -0.00026 1.76177 A49 1.88814 -0.00004 0.00097 -0.00018 0.00079 1.88893 A50 1.89076 0.00013 -0.00006 0.00055 0.00050 1.89125 A51 2.16404 0.00006 -0.00074 0.00060 -0.00014 2.16390 A52 1.85670 -0.00003 -0.00021 -0.00074 -0.00095 1.85575 A53 1.88582 -0.00007 -0.00040 -0.00058 -0.00098 1.88484 D1 -3.12935 0.00022 0.01235 0.00222 0.01457 -3.11479 D2 0.77317 0.00014 0.01301 0.00222 0.01523 0.78840 D3 -1.17360 0.00009 0.01325 0.00220 0.01545 -1.15815 D4 0.73748 0.00014 0.00798 0.00331 0.01129 0.74876 D5 3.10837 0.00018 0.00779 0.00349 0.01128 3.11965 D6 -1.18292 0.00026 0.00833 0.00346 0.01180 -1.17112 D7 2.60214 -0.00005 -0.01917 -0.00055 -0.01972 2.58242 D8 0.50083 -0.00003 -0.02224 0.00104 -0.02120 0.47964 D9 -1.58427 0.00010 -0.02153 0.00091 -0.02062 -1.60489 D10 1.42541 -0.00002 0.00025 -0.00106 -0.00081 1.42460 D11 -2.87020 -0.00006 -0.00001 -0.00117 -0.00117 -2.87137 D12 -0.75467 -0.00009 -0.00045 -0.00093 -0.00138 -0.75605 D13 -2.84754 -0.00007 0.00538 -0.00292 0.00246 -2.84508 D14 1.46170 -0.00016 0.00531 -0.00329 0.00201 1.46371 D15 -0.48375 -0.00009 0.00500 -0.00209 0.00291 -0.48084 D16 -0.52941 0.00002 -0.00331 0.00129 -0.00202 -0.53143 D17 1.47533 0.00004 -0.00481 0.00215 -0.00266 1.47267 D18 -2.67289 -0.00000 -0.00344 0.00111 -0.00233 -2.67522 D19 1.59027 -0.00001 -0.00045 -0.00123 -0.00169 1.58858 D20 -2.68818 0.00001 -0.00195 -0.00037 -0.00232 -2.69050 D21 -0.55321 -0.00003 -0.00059 -0.00141 -0.00200 -0.55521 D22 -2.54289 -0.00002 -0.00259 0.00038 -0.00221 -2.54510 D23 -0.53815 0.00000 -0.00409 0.00124 -0.00285 -0.54100 D24 1.59681 -0.00004 -0.00272 0.00020 -0.00252 1.59429 D25 0.33825 -0.00003 0.00171 -0.00187 -0.00016 0.33809 D26 -1.82617 -0.00004 -0.00007 -0.00037 -0.00044 -1.82661 D27 2.40087 -0.00003 0.00121 -0.00114 0.00007 2.40094 D28 1.12005 0.00001 -0.00104 -0.00012 -0.00116 1.11889 D29 -0.99951 0.00001 -0.00109 -0.00007 -0.00116 -1.00067 D30 -3.08041 -0.00000 -0.00250 0.00054 -0.00196 -3.08237 D31 -3.09437 -0.00002 0.00053 -0.00173 -0.00120 -3.09557 D32 1.06925 -0.00002 0.00049 -0.00168 -0.00119 1.06806 D33 -1.01164 -0.00003 -0.00092 -0.00107 -0.00200 -1.01364 D34 -1.05442 0.00002 0.00016 -0.00131 -0.00115 -1.05557 D35 3.10920 0.00002 0.00012 -0.00126 -0.00114 3.10806 D36 1.02830 0.00000 -0.00129 -0.00065 -0.00194 1.02636 D37 2.56623 -0.00002 0.00351 -0.00027 0.00325 2.56948 D38 0.51154 -0.00003 0.00358 -0.00045 0.00313 0.51467 D39 -1.53482 -0.00001 0.00356 -0.00016 0.00340 -1.53142 D40 0.52901 -0.00003 0.00541 -0.00134 0.00407 0.53309 D41 -1.52568 -0.00005 0.00548 -0.00152 0.00395 -1.52173 D42 2.71114 -0.00003 0.00547 -0.00124 0.00423 2.71537 D43 -1.55097 -0.00000 0.00525 -0.00130 0.00396 -1.54701 D44 2.67752 -0.00001 0.00532 -0.00148 0.00384 2.68136 D45 0.63116 0.00000 0.00531 -0.00119 0.00411 0.63528 D46 1.70033 -0.00003 -0.00566 0.00097 -0.00469 1.69564 D47 -2.43354 0.00002 -0.00312 -0.00048 -0.00360 -2.43714 D48 -0.40767 -0.00006 -0.00405 -0.00035 -0.00440 -0.41206 D49 -2.47740 -0.00003 -0.00522 0.00089 -0.00433 -2.48173 D50 -0.32809 0.00003 -0.00269 -0.00055 -0.00324 -0.33133 D51 1.69778 -0.00005 -0.00361 -0.00043 -0.00404 1.69374 D52 -0.42374 0.00001 -0.00481 0.00053 -0.00428 -0.42802 D53 1.72558 0.00006 -0.00227 -0.00091 -0.00319 1.72239 D54 -2.53174 -0.00002 -0.00320 -0.00079 -0.00398 -2.53572 D55 1.04647 0.00006 0.00348 0.00014 0.00362 1.05009 D56 -3.11425 0.00000 0.00608 -0.00140 0.00468 -3.10957 D57 -1.06417 -0.00001 0.00489 -0.00064 0.00425 -1.05992 D58 -1.07263 -0.00002 0.00227 0.00085 0.00311 -1.06952 D59 1.04983 -0.00007 0.00487 -0.00069 0.00418 1.05401 D60 3.09991 -0.00008 0.00367 0.00008 0.00375 3.10366 D61 -3.13253 0.00005 0.00298 0.00033 0.00331 -3.12922 D62 -1.01007 -0.00001 0.00559 -0.00121 0.00438 -1.00570 D63 1.04001 -0.00002 0.00439 -0.00045 0.00395 1.04395 D64 -0.00390 -0.00001 0.00067 0.00148 0.00216 -0.00174 D65 2.20767 -0.00001 0.00207 0.00044 0.00251 2.21018 D66 -2.02013 0.00001 0.00081 0.00182 0.00263 -2.01750 D67 -1.61144 -0.00007 -0.01416 -0.00040 -0.01456 -1.62600 D68 2.72012 0.00002 -0.01413 -0.00052 -0.01465 2.70547 D69 0.35803 -0.00014 -0.01297 -0.00115 -0.01412 0.34391 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.075479 0.001800 NO RMS Displacement 0.011043 0.001200 NO Predicted change in Energy=-8.113870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.805193 -8.443661 2.435607 2 8 0 1.732363 -7.437157 2.537186 3 8 0 2.664204 -9.851110 2.840968 4 8 0 4.105714 -7.777490 3.177874 5 8 0 7.414245 -6.954056 5.347772 6 6 0 6.511311 -5.357518 2.243386 7 6 0 7.040465 -5.212951 3.668356 8 6 0 6.542989 -6.481164 4.360019 9 6 0 6.487418 -7.495672 3.205861 10 6 0 5.320495 -8.468747 3.231378 11 8 0 6.473353 -6.747116 2.001743 12 6 0 5.136292 -4.738278 2.014420 13 1 0 7.205364 -4.929033 1.522813 14 1 0 8.125862 -5.240670 3.670851 15 1 0 6.724414 -4.312964 4.175490 16 1 0 5.551230 -6.328711 4.765292 17 1 0 7.406543 -8.075543 3.236201 18 1 0 5.413677 -9.145193 2.390458 19 1 0 5.375718 -9.055470 4.143659 20 8 0 3.353926 -8.456412 0.886693 21 1 0 3.432825 -7.556820 0.599979 22 1 0 5.177177 -3.659396 2.155857 23 1 0 4.398249 -5.156807 2.686541 24 1 0 4.806278 -4.934884 0.997630 25 15 0 7.424890 -6.320197 6.859943 26 8 0 8.688506 -6.736865 7.482247 27 8 0 6.204740 -7.160179 7.557642 28 8 0 6.967678 -4.914278 6.776077 29 1 0 5.409884 -6.653660 7.464054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474562 0.000000 3 O 1.471431 2.605337 0.000000 4 O 1.638932 2.481754 2.547814 0.000000 5 O 5.651813 6.357403 6.102449 4.041396 0.000000 6 C 4.826648 5.220111 5.945561 3.537856 3.605751 7 C 5.467603 5.865372 6.430299 3.928128 2.447774 8 C 4.639599 5.232473 5.358081 3.003038 1.399418 9 C 3.879530 4.802197 4.505352 2.398482 2.395859 10 C 2.638300 3.797470 3.019806 1.398711 3.340240 11 O 4.064714 4.820772 4.984846 2.837370 3.481956 12 C 4.397872 4.375382 5.738942 3.413579 4.605430 13 H 5.705025 6.105193 6.825431 4.523358 4.332974 14 H 6.332021 6.854676 7.195455 4.779129 2.500831 15 H 5.954002 6.112708 6.995521 4.455981 2.970771 16 H 4.176261 4.558163 4.944212 2.590052 2.049675 17 H 4.684964 5.752607 5.079235 3.314772 2.390926 18 H 2.701551 4.060910 2.874174 2.049733 4.189160 19 H 3.146323 4.298108 3.111648 2.044232 3.165663 20 O 1.643291 2.528335 2.498017 2.505121 6.216470 21 H 2.133058 2.580439 3.297966 2.673391 6.225477 22 H 5.347313 5.126756 6.717271 4.376214 5.103683 23 H 3.661175 3.511304 5.006720 2.682343 4.405507 24 H 4.287614 4.252124 5.670596 3.650296 5.459147 25 P 6.739840 7.234549 7.161259 5.167036 1.639680 26 O 7.936945 8.563409 8.217798 6.372794 2.495375 27 O 6.280086 6.729328 6.482555 4.895850 2.527630 28 O 6.972983 7.193166 7.640502 5.416260 2.529855 29 H 5.939175 6.197746 6.255826 4.619003 2.930247 6 7 8 9 10 6 C 0.000000 7 C 1.526906 0.000000 8 C 2.396606 1.527823 0.000000 9 C 2.344916 2.393862 1.537659 0.000000 10 C 3.474754 3.708025 2.592067 1.519616 0.000000 11 O 1.410963 2.335140 2.374247 1.417898 2.409376 12 C 1.525306 2.566455 3.243191 3.293675 3.928271 13 H 1.088364 2.170520 3.301150 3.152100 4.359071 14 H 2.158260 1.085754 2.125856 2.825906 4.299267 15 H 2.206701 1.080300 2.183588 3.335562 4.486966 16 H 2.867923 2.160095 1.082162 2.161034 2.643082 17 H 3.028990 2.918083 2.133246 1.087181 2.122788 18 H 3.946253 4.443197 3.500225 2.130428 1.083240 19 H 4.309926 4.214528 2.834852 2.132677 1.086072 20 O 4.627401 5.643426 5.112311 4.015014 3.060244 21 H 4.124899 5.284290 4.996805 4.015582 3.364397 22 H 2.161294 2.858851 3.832251 4.187631 4.930227 23 H 2.168341 2.819293 3.025617 3.178775 3.480852 24 H 2.153524 3.493091 4.088130 3.776261 4.212153 25 P 4.803538 3.400001 2.655801 3.951317 4.712879 26 O 5.838531 4.425395 3.796963 4.869091 5.693224 27 O 5.620043 4.429071 3.286375 4.373837 4.605518 28 O 4.577118 3.122888 2.910811 4.431780 5.283214 29 H 5.490765 4.375129 3.308884 4.472389 4.606309 11 12 13 14 15 11 O 0.000000 12 C 2.413156 0.000000 13 H 2.017583 2.135210 0.000000 14 H 2.790356 3.454517 2.357647 0.000000 15 H 3.273119 2.715373 2.765420 1.754809 0.000000 16 H 2.943225 3.204520 3.899863 3.001727 2.405715 17 H 2.039473 4.217123 3.588412 2.956830 3.937584 18 H 2.650431 4.431619 4.662506 4.923480 5.315526 19 H 3.334832 4.819661 5.219571 4.726472 4.930655 20 O 3.727714 4.274707 5.261238 6.392488 6.272522 21 H 3.444615 3.584218 4.689236 6.067899 5.843067 22 H 3.352289 1.088881 2.475129 3.672925 2.626787 23 H 2.702608 1.082415 3.047300 3.856293 2.887920 24 H 2.659242 1.086933 2.455904 4.273085 3.763618 25 P 4.968883 5.587419 5.519827 3.439048 3.424316 26 O 5.911255 6.819803 6.401783 4.133026 4.546163 27 O 5.577704 6.142841 6.511407 4.741557 4.451476 28 O 5.137890 5.104736 5.258658 3.330217 2.680262 29 H 5.565657 5.782911 6.441772 4.874573 4.245174 16 17 18 19 20 16 H 0.000000 17 H 2.971822 0.000000 18 H 3.686642 2.414736 0.000000 19 H 2.802221 2.430636 1.755906 0.000000 20 O 4.939512 4.699889 2.641648 3.879992 0.000000 21 H 4.831741 4.796788 3.106850 4.310273 0.947468 22 H 3.751574 5.063553 5.495902 5.753989 5.286434 23 H 2.650270 4.227408 4.126256 4.275303 3.900956 24 H 4.085705 4.651486 4.476116 5.215457 3.810879 25 P 2.810381 4.026548 5.657020 4.365664 7.537631 26 O 4.170244 4.632968 6.515433 5.243726 8.655398 27 O 2.985905 4.577890 5.591588 3.991827 7.369458 28 O 2.837288 4.766227 6.288816 5.158820 7.764712 29 H 2.721927 4.887038 5.652356 4.098156 7.123100 21 22 23 24 25 21 H 0.000000 22 H 4.544605 0.000000 23 H 3.323530 1.769348 0.000000 24 H 2.986478 1.762363 1.751616 0.000000 25 P 7.526817 5.853247 5.285009 6.568328 0.000000 26 O 8.698282 7.083126 6.625834 7.769754 1.468877 27 O 7.499994 6.518485 5.568171 7.066922 1.637411 28 O 7.590941 5.111463 4.835812 6.169482 1.480772 29 H 7.199999 6.098912 5.107700 6.718122 2.129881 26 27 28 29 26 O 0.000000 27 O 2.520709 0.000000 28 O 2.604179 2.497396 0.000000 29 H 3.279728 0.947162 2.434231 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.286647 0.940996 0.261378 2 8 0 3.622499 0.746757 1.683984 3 8 0 3.528526 2.184960 -0.486390 4 8 0 1.714941 0.499822 0.115752 5 8 0 -2.212525 0.134861 -0.764412 6 6 0 0.029486 -2.604653 -0.078930 7 6 0 -1.341376 -1.967704 0.136653 8 6 0 -1.101860 -0.494891 -0.191519 9 6 0 0.033334 -0.559822 -1.226659 10 6 0 1.083302 0.534614 -1.131731 11 8 0 0.641199 -1.833483 -1.089831 12 6 0 0.909308 -2.646561 1.166348 13 1 0 -0.065998 -3.617238 -0.466345 14 1 0 -2.053388 -2.354519 -0.586032 15 1 0 -1.752330 -2.110594 1.125465 16 1 0 -0.769123 0.040969 0.687807 17 1 0 -0.420401 -0.502695 -2.212977 18 1 0 1.802893 0.395930 -1.929456 19 1 0 0.599188 1.495781 -1.277820 20 8 0 3.988803 -0.267523 -0.602833 21 1 0 3.860561 -1.076453 -0.126511 22 1 0 0.458465 -3.279721 1.928918 23 1 0 1.064113 -1.655683 1.573554 24 1 0 1.884302 -3.057365 0.917250 25 15 0 -3.448045 0.700945 0.152971 26 8 0 -4.585063 0.908064 -0.753611 27 8 0 -2.863870 2.166590 0.590850 28 8 0 -3.513715 -0.107962 1.391536 29 1 0 -2.426848 2.069891 1.425582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6689053 0.2050163 0.1796849 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1693.3990871348 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.85D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001626 0.000036 -0.000106 Ang= -0.19 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) = -1589.61252030 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 15 -0.000409664 0.000605262 -0.000073052 2 8 0.000491493 -0.000505313 -0.000134432 3 8 0.000006433 -0.000220021 0.000109678 4 8 0.000182561 -0.000037056 0.000009931 5 8 0.000143080 0.000231246 0.000086892 6 6 0.000000629 0.000023005 -0.000094569 7 6 0.000096095 -0.000176334 0.000010442 8 6 -0.000103935 -0.000123219 0.000064634 9 6 0.000207073 0.000059102 0.000096202 10 6 -0.000274072 0.000150773 0.000184210 11 8 -0.000154593 -0.000075269 -0.000074437 12 6 0.000040014 0.000022548 -0.000033242 13 1 0.000094413 0.000051448 0.000023574 14 1 -0.000049853 0.000078855 0.000059766 15 1 -0.000025634 0.000109745 -0.000015434 16 1 -0.000008085 -0.000053585 0.000033833 17 1 -0.000049487 0.000102517 -0.000016818 18 1 0.000017481 -0.000010438 -0.000100216 19 1 -0.000011302 -0.000102605 -0.000051720 20 8 -0.000461194 -0.000149695 0.000111328 21 1 0.000386669 0.000206994 0.000011618 22 1 -0.000019168 0.000009110 -0.000012016 23 1 -0.000008594 -0.000066317 0.000021403 24 1 -0.000013443 0.000005676 0.000025028 25 15 0.000339237 -0.000307035 0.000311912 26 8 -0.000425796 0.000115032 -0.000351364 27 8 -0.000018161 -0.000048108 -0.000082238 28 8 0.000043601 0.000018977 -0.000122314 29 1 -0.000015799 0.000084704 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605262 RMS 0.000176835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711767 RMS 0.000106948 Search for a local minimum. Step number 18 out of a maximum of 161 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 11 12 13 14 15 16 17 18 DE= -1.22D-05 DEPred=-8.11D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 4.6086D+00 1.7771D-01 Trust test= 1.51D+00 RLast= 5.92D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00235 0.00442 0.00578 0.00599 Eigenvalues --- 0.00767 0.01448 0.01918 0.03015 0.03127 Eigenvalues --- 0.03265 0.03563 0.04222 0.04566 0.04935 Eigenvalues --- 0.05274 0.05452 0.05627 0.05726 0.05877 Eigenvalues --- 0.06009 0.06566 0.06789 0.06934 0.07521 Eigenvalues --- 0.07858 0.08602 0.11544 0.13159 0.13564 Eigenvalues --- 0.15599 0.15756 0.15949 0.15997 0.16085 Eigenvalues --- 0.16117 0.16332 0.16611 0.16906 0.17798 Eigenvalues --- 0.18035 0.18833 0.20085 0.20218 0.21190 Eigenvalues --- 0.21809 0.22507 0.23628 0.24016 0.24447 Eigenvalues --- 0.25128 0.25705 0.26603 0.27022 0.27342 Eigenvalues --- 0.28790 0.29244 0.32846 0.33419 0.33820 Eigenvalues --- 0.33907 0.34077 0.34548 0.34661 0.34821 Eigenvalues --- 0.34985 0.35459 0.35681 0.37279 0.38802 Eigenvalues --- 0.41090 0.45318 0.47764 0.48589 0.49762 Eigenvalues --- 0.54953 0.57135 0.61650 0.64412 1.25503 Eigenvalues --- 1.37197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22970122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60604 -0.11113 0.11231 -0.64588 -0.28781 RFO-DIIS coefs: 0.23835 0.12862 -0.04050 Iteration 1 RMS(Cart)= 0.01410847 RMS(Int)= 0.00009075 Iteration 2 RMS(Cart)= 0.00015804 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78652 -0.00071 0.00148 -0.00081 0.00067 2.78719 R2 2.78060 0.00024 0.00005 0.00007 0.00012 2.78072 R3 3.09713 0.00000 -0.00011 0.00009 -0.00002 3.09712 R4 3.10537 -0.00014 -0.00066 -0.00004 -0.00070 3.10467 R5 2.64318 -0.00022 -0.00061 0.00000 -0.00060 2.64258 R6 2.64452 -0.00010 0.00060 -0.00029 0.00031 2.64483 R7 3.09855 -0.00028 0.00123 -0.00102 0.00021 3.09876 R8 2.88544 0.00005 -0.00059 0.00053 -0.00006 2.88538 R9 2.66633 0.00004 0.00031 -0.00014 0.00017 2.66650 R10 2.88241 -0.00001 -0.00004 -0.00008 -0.00012 2.88229 R11 2.05671 0.00006 -0.00023 0.00018 -0.00005 2.05665 R12 2.88717 0.00002 -0.00038 0.00000 -0.00037 2.88680 R13 2.05178 -0.00005 0.00076 -0.00042 0.00034 2.05212 R14 2.04147 0.00009 -0.00092 0.00055 -0.00037 2.04110 R15 2.90575 -0.00009 0.00056 -0.00063 -0.00007 2.90568 R16 2.04499 0.00001 0.00014 -0.00015 -0.00001 2.04498 R17 2.87166 0.00010 0.00068 -0.00029 0.00038 2.87204 R18 2.67944 0.00005 -0.00040 0.00086 0.00046 2.67990 R19 2.05447 -0.00010 0.00042 -0.00032 0.00010 2.05458 R20 2.04703 0.00009 -0.00035 0.00015 -0.00019 2.04683 R21 2.05238 0.00001 0.00024 -0.00006 0.00018 2.05256 R22 2.05769 0.00001 0.00011 -0.00012 -0.00002 2.05767 R23 2.04547 0.00004 -0.00053 0.00027 -0.00026 2.04521 R24 2.05401 -0.00002 0.00015 -0.00007 0.00008 2.05408 R25 1.79046 0.00023 -0.00002 0.00002 -0.00000 1.79045 R26 2.77578 -0.00055 0.00236 -0.00099 0.00137 2.77714 R27 3.09426 -0.00003 -0.00024 0.00005 -0.00019 3.09407 R28 2.79825 0.00001 -0.00012 0.00010 -0.00002 2.79823 R29 1.78988 0.00006 -0.00029 0.00017 -0.00012 1.78976 A1 2.17027 0.00001 -0.00078 0.00004 -0.00073 2.16954 A2 1.84283 0.00000 -0.00079 0.00011 -0.00068 1.84215 A3 1.88933 -0.00005 0.00146 0.00008 0.00154 1.89087 A4 1.91777 0.00008 0.00106 -0.00008 0.00099 1.91876 A5 1.85901 0.00005 -0.00019 -0.00006 -0.00025 1.85876 A6 1.73662 -0.00014 -0.00079 -0.00013 -0.00092 1.73570 A7 2.10089 0.00008 0.00104 0.00006 0.00110 2.10199 A8 2.12275 -0.00003 -0.00059 0.00025 -0.00034 2.12241 A9 1.83630 0.00002 -0.00046 0.00008 -0.00038 1.83593 A10 1.99771 0.00000 0.00077 -0.00046 0.00032 1.99802 A11 1.93863 -0.00004 -0.00010 0.00017 0.00007 1.93871 A12 1.92823 -0.00006 0.00232 -0.00172 0.00060 1.92883 A13 1.86660 0.00004 -0.00019 0.00054 0.00035 1.86695 A14 1.89194 0.00005 -0.00228 0.00137 -0.00091 1.89103 A15 1.80396 -0.00001 -0.00062 0.00031 -0.00030 1.80366 A16 1.92428 0.00002 -0.00131 0.00075 -0.00057 1.92371 A17 1.99939 -0.00003 0.00228 -0.00147 0.00081 2.00019 A18 1.87892 0.00002 -0.00066 0.00043 -0.00023 1.87869 A19 1.96465 0.00003 -0.00025 0.00037 0.00012 1.96477 A20 1.88878 -0.00003 0.00032 -0.00024 0.00009 1.88887 A21 1.97939 0.00000 0.00100 -0.00022 0.00077 1.98016 A22 1.90640 -0.00001 -0.00003 0.00016 0.00013 1.90653 A23 1.93247 0.00000 -0.00106 0.00037 -0.00068 1.93179 A24 1.79223 0.00000 -0.00074 0.00003 -0.00069 1.79154 A25 1.92945 0.00001 0.00101 -0.00045 0.00056 1.93000 A26 1.91870 -0.00001 -0.00018 0.00009 -0.00008 1.91862 A27 2.02376 -0.00003 0.00038 -0.00068 -0.00031 2.02345 A28 1.86447 0.00006 -0.00032 0.00007 -0.00024 1.86423 A29 1.87591 -0.00001 0.00037 -0.00036 -0.00000 1.87591 A30 1.92272 -0.00006 0.00251 -0.00133 0.00119 1.92390 A31 1.88304 0.00007 -0.00176 0.00144 -0.00032 1.88272 A32 1.88985 -0.00002 -0.00136 0.00099 -0.00037 1.88948 A33 1.92818 -0.00020 0.00278 -0.00168 0.00110 1.92927 A34 1.93225 0.00005 0.00021 -0.00003 0.00016 1.93241 A35 1.92120 0.00007 -0.00096 0.00056 -0.00039 1.92081 A36 1.89735 -0.00003 0.00101 -0.00047 0.00054 1.89789 A37 1.89757 0.00015 -0.00261 0.00133 -0.00126 1.89631 A38 1.88636 -0.00004 -0.00054 0.00035 -0.00019 1.88617 A39 1.95437 -0.00006 -0.00038 0.00008 -0.00028 1.95408 A40 1.92720 0.00005 -0.00210 0.00099 -0.00112 1.92608 A41 1.94387 -0.00007 0.00265 -0.00132 0.00133 1.94520 A42 1.91845 0.00003 0.00029 0.00015 0.00043 1.91889 A43 1.90504 0.00002 -0.00028 0.00022 -0.00006 1.90498 A44 1.88823 -0.00002 -0.00064 0.00019 -0.00045 1.88778 A45 1.87959 0.00000 0.00005 -0.00021 -0.00016 1.87943 A46 1.88144 0.00009 0.00153 -0.00004 0.00148 1.88292 A47 1.86151 -0.00017 -0.00029 -0.00012 -0.00041 1.86110 A48 1.76177 0.00001 0.00029 -0.00048 -0.00018 1.76159 A49 1.88893 -0.00013 0.00138 -0.00075 0.00063 1.88956 A50 1.89125 0.00019 0.00013 0.00085 0.00097 1.89223 A51 2.16390 0.00005 -0.00067 0.00049 -0.00018 2.16373 A52 1.85575 0.00005 -0.00064 -0.00019 -0.00083 1.85491 A53 1.88484 -0.00009 -0.00060 -0.00057 -0.00117 1.88367 D1 -3.11479 0.00016 0.01924 -0.00037 0.01888 -3.09591 D2 0.78840 0.00007 0.02008 -0.00045 0.01962 0.80803 D3 -1.15815 0.00005 0.02030 -0.00030 0.02000 -1.13815 D4 0.74876 0.00018 0.01345 0.00236 0.01581 0.76457 D5 3.11965 0.00020 0.01341 0.00243 0.01584 3.13549 D6 -1.17112 0.00025 0.01420 0.00227 0.01647 -1.15465 D7 2.58242 -0.00008 -0.02401 -0.00098 -0.02498 2.55743 D8 0.47964 0.00005 -0.02722 0.00073 -0.02649 0.45315 D9 -1.60489 0.00002 -0.02607 -0.00004 -0.02611 -1.63100 D10 1.42460 -0.00005 0.00070 -0.00082 -0.00014 1.42447 D11 -2.87137 -0.00005 0.00033 -0.00081 -0.00046 -2.87183 D12 -0.75605 -0.00007 -0.00057 -0.00035 -0.00092 -0.75697 D13 -2.84508 -0.00003 0.00381 -0.00230 0.00151 -2.84357 D14 1.46371 -0.00018 0.00365 -0.00299 0.00066 1.46436 D15 -0.48084 -0.00020 0.00377 -0.00233 0.00144 -0.47940 D16 -0.53143 0.00002 -0.00356 0.00146 -0.00210 -0.53353 D17 1.47267 0.00005 -0.00521 0.00243 -0.00277 1.46990 D18 -2.67522 0.00001 -0.00414 0.00163 -0.00251 -2.67774 D19 1.58858 -0.00004 -0.00051 -0.00091 -0.00143 1.58716 D20 -2.69050 -0.00001 -0.00216 0.00006 -0.00210 -2.69260 D21 -0.55521 -0.00005 -0.00109 -0.00074 -0.00184 -0.55705 D22 -2.54510 -0.00001 -0.00303 0.00070 -0.00234 -2.54745 D23 -0.54100 0.00002 -0.00468 0.00167 -0.00301 -0.54401 D24 1.59429 -0.00002 -0.00362 0.00087 -0.00275 1.59154 D25 0.33809 -0.00003 0.00195 -0.00234 -0.00039 0.33769 D26 -1.82661 -0.00001 -0.00005 -0.00084 -0.00089 -1.82750 D27 2.40094 -0.00006 0.00152 -0.00185 -0.00033 2.40061 D28 1.11889 -0.00001 -0.00142 -0.00072 -0.00214 1.11675 D29 -1.00067 -0.00002 -0.00141 -0.00079 -0.00220 -1.00287 D30 -3.08237 0.00001 -0.00334 0.00022 -0.00312 -3.08549 D31 -3.09557 -0.00003 0.00019 -0.00217 -0.00198 -3.09755 D32 1.06806 -0.00004 0.00019 -0.00223 -0.00204 1.06602 D33 -1.01364 -0.00001 -0.00174 -0.00123 -0.00296 -1.01660 D34 -1.05557 0.00001 -0.00007 -0.00169 -0.00175 -1.05732 D35 3.10806 0.00000 -0.00006 -0.00175 -0.00181 3.10625 D36 1.02636 0.00003 -0.00199 -0.00074 -0.00273 1.02363 D37 2.56948 -0.00002 0.00362 -0.00006 0.00356 2.57305 D38 0.51467 -0.00001 0.00362 -0.00016 0.00346 0.51813 D39 -1.53142 -0.00000 0.00377 -0.00009 0.00368 -1.52774 D40 0.53309 -0.00005 0.00568 -0.00123 0.00445 0.53753 D41 -1.52173 -0.00004 0.00569 -0.00134 0.00435 -1.51738 D42 2.71537 -0.00003 0.00584 -0.00127 0.00456 2.71994 D43 -1.54701 -0.00004 0.00586 -0.00144 0.00442 -1.54259 D44 2.68136 -0.00003 0.00587 -0.00155 0.00432 2.68568 D45 0.63528 -0.00002 0.00602 -0.00148 0.00454 0.63981 D46 1.69564 0.00004 -0.00659 0.00119 -0.00540 1.69024 D47 -2.43714 -0.00001 -0.00328 -0.00095 -0.00424 -2.44138 D48 -0.41206 -0.00001 -0.00484 0.00004 -0.00479 -0.41685 D49 -2.48173 0.00004 -0.00585 0.00102 -0.00482 -2.48656 D50 -0.33133 -0.00001 -0.00255 -0.00112 -0.00367 -0.33500 D51 1.69374 -0.00001 -0.00410 -0.00012 -0.00421 1.68953 D52 -0.42802 0.00005 -0.00515 0.00057 -0.00458 -0.43260 D53 1.72239 -0.00000 -0.00185 -0.00157 -0.00342 1.71896 D54 -2.53572 -0.00000 -0.00340 -0.00057 -0.00397 -2.53970 D55 1.05009 0.00003 0.00454 0.00001 0.00454 1.05463 D56 -3.10957 -0.00005 0.00717 -0.00139 0.00579 -3.10378 D57 -1.05992 -0.00003 0.00564 -0.00049 0.00515 -1.05476 D58 -1.06952 0.00002 0.00268 0.00147 0.00414 -1.06538 D59 1.05401 -0.00005 0.00531 0.00007 0.00538 1.05938 D60 3.10366 -0.00003 0.00378 0.00097 0.00474 3.10840 D61 -3.12922 0.00005 0.00393 0.00018 0.00410 -3.12512 D62 -1.00570 -0.00003 0.00656 -0.00122 0.00535 -1.00035 D63 1.04395 -0.00001 0.00503 -0.00032 0.00471 1.04867 D64 -0.00174 0.00003 0.00042 0.00216 0.00258 0.00084 D65 2.21018 -0.00001 0.00232 0.00049 0.00282 2.21300 D66 -2.01750 0.00002 0.00083 0.00206 0.00289 -2.01461 D67 -1.62600 -0.00002 -0.01869 0.00050 -0.01819 -1.64419 D68 2.70547 0.00010 -0.01854 0.00056 -0.01798 2.68749 D69 0.34391 -0.00014 -0.01728 -0.00057 -0.01785 0.32607 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.099786 0.001800 NO RMS Displacement 0.014088 0.001200 NO Predicted change in Energy=-7.981352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.806339 -8.441166 2.422898 2 8 0 1.738419 -7.427632 2.510510 3 8 0 2.648655 -9.848685 2.822039 4 8 0 4.098724 -7.784808 3.187755 5 8 0 7.414238 -6.956035 5.345710 6 6 0 6.501213 -5.359801 2.242783 7 6 0 7.039521 -5.216160 3.664381 8 6 0 6.541580 -6.482076 4.359475 9 6 0 6.480694 -7.497511 3.206453 10 6 0 5.315251 -8.472426 3.240158 11 8 0 6.459668 -6.749504 2.001806 12 6 0 5.126268 -4.737669 2.021782 13 1 0 7.191248 -4.932228 1.517865 14 1 0 8.124963 -5.248523 3.659763 15 1 0 6.730618 -4.314913 4.173261 16 1 0 5.551300 -6.327541 4.767558 17 1 0 7.400717 -8.076290 3.232032 18 1 0 5.406884 -9.153419 2.402878 19 1 0 5.375243 -9.053984 4.155554 20 8 0 3.381653 -8.454195 0.884055 21 1 0 3.485629 -7.554843 0.604682 22 1 0 5.171068 -3.659183 2.164975 23 1 0 4.389930 -5.155045 2.696268 24 1 0 4.790765 -4.930954 1.006108 25 15 0 7.430092 -6.319794 6.856957 26 8 0 8.695823 -6.737487 7.475976 27 8 0 6.210157 -7.156381 7.558862 28 8 0 6.974481 -4.913361 6.773162 29 1 0 5.419857 -6.640385 7.480293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474917 0.000000 3 O 1.471492 2.605202 0.000000 4 O 1.638924 2.481385 2.548732 0.000000 5 O 5.655190 6.362050 6.119405 4.041815 0.000000 6 C 4.814493 5.199212 5.943721 3.541975 3.606901 7 C 5.464592 5.858644 6.438131 3.933626 2.448355 8 C 4.641162 5.232886 5.371465 3.006257 1.399582 9 C 3.873671 4.793577 4.512240 2.399306 2.396064 10 C 2.638850 3.797065 3.029793 1.398392 3.337445 11 O 4.047944 4.796752 4.980113 2.837673 3.483612 12 C 4.388491 4.353421 5.735980 3.420584 4.604829 13 H 5.688510 6.078299 6.819646 4.526527 4.335657 14 H 6.325390 6.845235 7.200918 4.781854 2.502628 15 H 5.957324 6.113576 7.007914 4.465228 2.969427 16 H 4.183258 4.565361 4.960730 2.594105 2.049342 17 H 4.679331 5.744821 5.088376 3.315129 2.392235 18 H 2.696393 4.055559 2.875224 2.049490 4.185478 19 H 3.158625 4.310183 3.137530 2.043757 3.158379 20 O 1.642922 2.529704 2.497533 2.503858 6.197789 21 H 2.133755 2.588649 3.298319 2.664777 6.186266 22 H 5.340957 5.109176 6.715969 4.383695 5.100796 23 H 3.658016 3.497095 5.007806 2.691099 4.405627 24 H 4.273971 4.220597 5.663066 3.658276 5.460376 25 P 6.748347 7.246657 7.183019 5.167912 1.639793 26 O 7.944944 8.575408 8.240566 6.373307 2.495647 27 O 6.294027 6.749509 6.509246 4.894859 2.527447 28 O 6.981663 7.204728 7.660390 5.419440 2.530518 29 H 5.970807 6.234700 6.298578 4.634758 2.938305 6 7 8 9 10 6 C 0.000000 7 C 1.526876 0.000000 8 C 2.396145 1.527626 0.000000 9 C 2.344969 2.393020 1.537619 0.000000 10 C 3.477024 3.708954 2.591958 1.519820 0.000000 11 O 1.411052 2.334851 2.374201 1.418144 2.410740 12 C 1.525242 2.566637 3.242047 3.294638 3.933009 13 H 1.088335 2.170523 3.301339 3.152284 4.361039 14 H 2.157957 1.085934 2.125641 2.822598 4.296987 15 H 2.207072 1.080105 2.183347 3.335582 4.489862 16 H 2.865893 2.160317 1.082159 2.160937 2.643709 17 H 3.027711 2.915087 2.133252 1.087237 2.122772 18 H 3.951547 4.445099 3.500269 2.130923 1.083137 19 H 4.309697 4.211883 2.831367 2.131999 1.086167 20 O 4.599247 5.620951 5.094402 3.989089 3.048008 21 H 4.073736 5.240357 4.958642 3.967733 3.336945 22 H 2.160427 2.857186 3.829211 4.187189 4.933975 23 H 2.169122 2.821579 3.026031 3.180995 3.486697 24 H 2.153812 3.493517 4.088569 3.779496 4.219963 25 P 4.803644 3.400455 2.655787 3.951525 4.710372 26 O 5.839575 4.425610 3.797180 4.869626 5.690381 27 O 5.618995 4.429366 3.286428 4.374131 4.602612 28 O 4.576858 3.124169 2.911040 4.432050 5.282244 29 H 5.499158 4.383254 3.320066 4.486173 4.620180 11 12 13 14 15 11 O 0.000000 12 C 2.413676 0.000000 13 H 2.017894 2.134461 0.000000 14 H 2.788363 3.454869 2.357879 0.000000 15 H 3.273510 2.716897 2.764849 1.754852 0.000000 16 H 2.941525 3.201192 3.898311 3.002537 2.407209 17 H 2.039459 4.217134 3.587112 2.950213 3.934832 18 H 2.654812 4.441039 4.667511 4.920968 5.319556 19 H 3.335452 4.821363 5.219592 4.721049 4.929113 20 O 3.691818 4.260361 5.226756 6.362380 6.258443 21 H 3.383110 3.554762 4.630725 6.014653 5.810496 22 H 3.352193 1.088873 2.473969 3.672313 2.625908 23 H 2.703404 1.082279 3.047238 3.858436 2.892430 24 H 2.661536 1.086974 2.454427 4.273126 3.764757 25 P 4.969795 5.584769 5.521620 3.442748 3.422139 26 O 5.913296 6.818301 6.404826 4.135985 4.542996 27 O 5.577515 6.138749 6.511762 4.744405 4.450518 28 O 5.138316 5.101213 5.259800 3.336045 2.679010 29 H 5.577359 5.788080 6.450285 4.883782 4.249985 16 17 18 19 20 16 H 0.000000 17 H 2.972593 0.000000 18 H 3.687567 2.413105 0.000000 19 H 2.799827 2.431321 1.755779 0.000000 20 O 4.930681 4.669977 2.626271 3.877738 0.000000 21 H 4.806537 4.743710 3.078989 4.292639 0.947468 22 H 3.746751 5.061698 5.504438 5.753952 5.275880 23 H 2.648352 4.229132 4.136094 4.278093 3.896811 24 H 4.083794 4.654001 4.489965 5.221111 3.796541 25 P 2.809894 4.028178 5.653460 4.358414 7.524698 26 O 4.170325 4.634733 6.510773 5.236183 8.639497 27 O 2.985372 4.580952 5.587269 3.985032 7.364632 28 O 2.836864 4.767116 6.287673 5.153076 7.754193 29 H 2.733877 4.902383 5.665302 4.108691 7.138245 21 22 23 24 25 21 H 0.000000 22 H 4.522321 0.000000 23 H 3.309309 1.769194 0.000000 24 H 2.957924 1.762102 1.751435 0.000000 25 P 7.495003 5.847797 5.283044 6.567141 0.000000 26 O 8.661920 7.078600 6.624986 7.769956 1.469601 27 O 7.479468 6.511844 5.564476 7.064402 1.637311 28 O 7.563046 5.104963 4.833154 6.166671 1.480762 29 H 7.200798 6.099349 5.114087 6.725547 2.128937 26 27 28 29 26 O 0.000000 27 O 2.522078 0.000000 28 O 2.604688 2.496528 0.000000 29 H 3.277408 0.947101 2.428889 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.290810 0.935367 0.263188 2 8 0 3.631080 0.720045 1.682072 3 8 0 3.546730 2.184873 -0.470657 4 8 0 1.712414 0.517391 0.121648 5 8 0 -2.212717 0.138073 -0.764767 6 6 0 0.037911 -2.597001 -0.083756 7 6 0 -1.337075 -1.967363 0.126767 8 6 0 -1.101831 -0.492076 -0.192339 9 6 0 0.036442 -0.548227 -1.224548 10 6 0 1.079232 0.552893 -1.124676 11 8 0 0.650765 -1.819197 -1.088992 12 6 0 0.911395 -2.639883 1.165865 13 1 0 -0.050607 -3.608806 -0.474765 14 1 0 -2.042435 -2.353511 -0.603034 15 1 0 -1.754185 -2.117116 1.111764 16 1 0 -0.773182 0.040402 0.690569 17 1 0 -0.415017 -0.491663 -2.212004 18 1 0 1.798863 0.424200 -1.923897 19 1 0 0.587265 1.510984 -1.265347 20 8 0 3.969800 -0.272018 -0.620205 21 1 0 3.820841 -1.087447 -0.161312 22 1 0 0.457539 -3.276702 1.923571 23 1 0 1.062074 -1.650390 1.577602 24 1 0 1.888677 -3.048068 0.921287 25 15 0 -3.452351 0.694969 0.152889 26 8 0 -4.588426 0.902393 -0.755977 27 8 0 -2.873751 2.159817 0.600362 28 8 0 -3.518440 -0.119993 1.387443 29 1 0 -2.452808 2.061940 1.443112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6719698 0.2047015 0.1796379 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1693.6795029022 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.85D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002171 0.000032 -0.000191 Ang= -0.25 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) = -1589.61252894 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 15 -0.000852864 0.000945230 0.000009697 2 8 0.000788077 -0.000864513 -0.000125077 3 8 0.000035882 -0.000198197 0.000082905 4 8 0.000258260 0.000233330 -0.000024383 5 8 0.000155062 0.000430055 0.000051180 6 6 -0.000005402 0.000021306 -0.000058730 7 6 0.000290138 -0.000265353 0.000046535 8 6 -0.000157984 -0.000312494 0.000109080 9 6 0.000279134 0.000026921 0.000090623 10 6 -0.000148221 -0.000013358 0.000204034 11 8 -0.000369859 -0.000172686 -0.000005250 12 6 0.000095122 0.000147782 -0.000101564 13 1 0.000169268 -0.000008751 0.000031632 14 1 -0.000133868 0.000105687 0.000077065 15 1 -0.000101993 0.000238761 0.000005655 16 1 -0.000033735 0.000010356 -0.000013362 17 1 -0.000060348 0.000113840 0.000036226 18 1 0.000056858 -0.000000761 -0.000103751 19 1 -0.000004111 -0.000091221 -0.000048881 20 8 -0.000495353 -0.000199095 -0.000042499 21 1 0.000430082 0.000235237 0.000040870 22 1 -0.000089086 0.000023131 -0.000020433 23 1 -0.000035232 -0.000163366 0.000108422 24 1 0.000002316 -0.000011582 0.000046346 25 15 0.001207635 -0.000689535 0.000436085 26 8 -0.001243459 0.000371180 -0.000719661 27 8 -0.000031686 -0.000068814 0.000059960 28 8 0.000046675 0.000080109 -0.000092053 29 1 -0.000051307 0.000076799 -0.000080673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243459 RMS 0.000324529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479590 RMS 0.000188919 Search for a local minimum. Step number 19 out of a maximum of 161 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 11 12 13 14 15 16 17 18 19 DE= -8.64D-06 DEPred=-7.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 4.6086D+00 2.2449D-01 Trust test= 1.08D+00 RLast= 7.48D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00234 0.00420 0.00560 0.00599 Eigenvalues --- 0.00761 0.01210 0.01821 0.03030 0.03109 Eigenvalues --- 0.03248 0.03514 0.04233 0.04534 0.04939 Eigenvalues --- 0.05275 0.05441 0.05648 0.05673 0.05885 Eigenvalues --- 0.06006 0.06585 0.06791 0.06965 0.07527 Eigenvalues --- 0.07875 0.08563 0.11552 0.13131 0.13676 Eigenvalues --- 0.15610 0.15789 0.15952 0.15995 0.16078 Eigenvalues --- 0.16147 0.16336 0.16610 0.17058 0.17789 Eigenvalues --- 0.18055 0.18884 0.20113 0.20368 0.21181 Eigenvalues --- 0.21646 0.22811 0.23590 0.23930 0.24383 Eigenvalues --- 0.25264 0.25710 0.26550 0.26928 0.27355 Eigenvalues --- 0.28719 0.29612 0.32928 0.33511 0.33820 Eigenvalues --- 0.33918 0.34069 0.34545 0.34649 0.34831 Eigenvalues --- 0.34973 0.35502 0.35789 0.37488 0.39344 Eigenvalues --- 0.41115 0.45757 0.47290 0.48344 0.49913 Eigenvalues --- 0.54713 0.56792 0.60485 0.64595 1.27242 Eigenvalues --- 1.45768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.90251941D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.81715 -1.04181 0.69467 -0.76590 0.00359 RFO-DIIS coefs: 0.29230 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01127061 RMS(Int)= 0.00007006 Iteration 2 RMS(Cart)= 0.00009891 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78719 -0.00117 0.00087 -0.00074 0.00012 2.78731 R2 2.78072 0.00021 0.00003 0.00021 0.00025 2.78096 R3 3.09712 0.00012 -0.00013 0.00017 0.00004 3.09715 R4 3.10467 -0.00002 -0.00081 0.00026 -0.00055 3.10412 R5 2.64258 -0.00007 -0.00093 0.00021 -0.00072 2.64186 R6 2.64483 -0.00026 0.00063 -0.00052 0.00011 2.64494 R7 3.09876 -0.00046 0.00077 -0.00079 -0.00002 3.09874 R8 2.88538 0.00004 -0.00012 0.00029 0.00017 2.88555 R9 2.66650 0.00006 -0.00001 0.00026 0.00024 2.66674 R10 2.88229 0.00002 0.00003 -0.00019 -0.00016 2.88213 R11 2.05665 0.00008 -0.00004 0.00008 0.00005 2.05670 R12 2.88680 -0.00000 0.00001 -0.00023 -0.00022 2.88658 R13 2.05212 -0.00014 0.00039 -0.00028 0.00011 2.05223 R14 2.04110 0.00023 -0.00056 0.00041 -0.00015 2.04095 R15 2.90568 -0.00016 0.00057 -0.00090 -0.00033 2.90535 R16 2.04498 0.00003 0.00005 -0.00006 -0.00001 2.04497 R17 2.87204 -0.00008 0.00047 0.00001 0.00048 2.87252 R18 2.67990 -0.00009 0.00160 -0.00149 0.00011 2.68001 R19 2.05458 -0.00011 -0.00003 -0.00009 -0.00012 2.05446 R20 2.04683 0.00009 0.00003 -0.00001 0.00002 2.04686 R21 2.05256 0.00001 0.00012 -0.00000 0.00012 2.05268 R22 2.05767 0.00002 0.00015 -0.00017 -0.00003 2.05764 R23 2.04521 0.00015 -0.00040 0.00027 -0.00013 2.04508 R24 2.05408 -0.00004 0.00003 0.00003 0.00006 2.05415 R25 1.79045 0.00026 0.00001 0.00020 0.00021 1.79067 R26 2.77714 -0.00148 0.00185 -0.00105 0.00080 2.77794 R27 3.09407 0.00005 -0.00042 0.00021 -0.00021 3.09386 R28 2.79823 0.00007 -0.00024 0.00024 0.00000 2.79824 R29 1.78976 0.00009 -0.00016 0.00016 -0.00001 1.78975 A1 2.16954 -0.00001 -0.00045 -0.00009 -0.00054 2.16900 A2 1.84215 0.00003 -0.00061 -0.00001 -0.00061 1.84154 A3 1.89087 -0.00003 0.00131 -0.00009 0.00122 1.89209 A4 1.91876 0.00005 0.00066 0.00023 0.00088 1.91964 A5 1.85876 0.00002 -0.00009 0.00012 0.00003 1.85880 A6 1.73570 -0.00007 -0.00095 -0.00019 -0.00114 1.73456 A7 2.10199 0.00014 0.00127 -0.00017 0.00110 2.10309 A8 2.12241 -0.00004 0.00015 -0.00107 -0.00092 2.12148 A9 1.83593 0.00008 -0.00039 0.00041 0.00002 1.83595 A10 1.99802 -0.00004 0.00062 -0.00058 0.00004 1.99806 A11 1.93871 -0.00008 -0.00033 0.00010 -0.00023 1.93847 A12 1.92883 -0.00012 0.00160 -0.00154 0.00006 1.92889 A13 1.86695 0.00001 0.00011 0.00037 0.00048 1.86743 A14 1.89103 0.00014 -0.00155 0.00123 -0.00031 1.89072 A15 1.80366 -0.00012 0.00054 -0.00042 0.00014 1.80380 A16 1.92371 0.00006 -0.00081 0.00086 0.00005 1.92376 A17 2.00019 -0.00002 0.00108 -0.00111 -0.00004 2.00015 A18 1.87869 0.00006 -0.00069 0.00068 -0.00001 1.87868 A19 1.96477 0.00008 0.00033 -0.00012 0.00021 1.96498 A20 1.88887 -0.00005 -0.00054 0.00022 -0.00032 1.88855 A21 1.98016 -0.00005 0.00106 -0.00042 0.00063 1.98079 A22 1.90653 -0.00003 0.00003 -0.00055 -0.00053 1.90600 A23 1.93179 0.00007 -0.00138 0.00098 -0.00039 1.93140 A24 1.79154 0.00006 -0.00052 0.00027 -0.00022 1.79132 A25 1.93000 -0.00004 0.00109 -0.00039 0.00069 1.93069 A26 1.91862 -0.00003 -0.00024 0.00003 -0.00021 1.91841 A27 2.02345 0.00000 0.00043 -0.00128 -0.00087 2.02259 A28 1.86423 0.00008 -0.00011 0.00034 0.00024 1.86448 A29 1.87591 -0.00003 0.00006 0.00013 0.00019 1.87610 A30 1.92390 -0.00020 0.00155 -0.00099 0.00055 1.92446 A31 1.88272 0.00012 -0.00160 0.00205 0.00045 1.88318 A32 1.88948 0.00004 -0.00041 -0.00020 -0.00061 1.88887 A33 1.92927 -0.00052 0.00157 -0.00144 0.00014 1.92941 A34 1.93241 0.00018 0.00010 -0.00028 -0.00018 1.93223 A35 1.92081 0.00017 0.00024 -0.00011 0.00014 1.92095 A36 1.89789 0.00000 -0.00044 0.00065 0.00021 1.89809 A37 1.89631 0.00023 -0.00107 0.00087 -0.00019 1.89612 A38 1.88617 -0.00006 -0.00050 0.00038 -0.00013 1.88604 A39 1.95408 -0.00011 -0.00027 0.00004 -0.00021 1.95387 A40 1.92608 0.00018 -0.00155 0.00087 -0.00069 1.92540 A41 1.94520 -0.00020 0.00201 -0.00137 0.00063 1.94583 A42 1.91889 0.00000 0.00028 0.00025 0.00052 1.91941 A43 1.90498 0.00002 -0.00014 0.00025 0.00011 1.90509 A44 1.88778 -0.00005 -0.00056 0.00020 -0.00036 1.88742 A45 1.87943 0.00004 -0.00006 -0.00017 -0.00023 1.87920 A46 1.88292 0.00006 0.00124 0.00016 0.00140 1.88432 A47 1.86110 -0.00013 -0.00088 0.00043 -0.00045 1.86065 A48 1.76159 0.00003 0.00001 -0.00029 -0.00028 1.76130 A49 1.88956 -0.00012 0.00046 0.00012 0.00058 1.89014 A50 1.89223 0.00016 0.00086 0.00006 0.00092 1.89315 A51 2.16373 0.00003 -0.00005 0.00004 -0.00001 2.16372 A52 1.85491 0.00004 -0.00037 -0.00044 -0.00081 1.85410 A53 1.88367 -0.00012 -0.00052 -0.00024 -0.00075 1.88291 D1 -3.09591 0.00006 0.01773 -0.00153 0.01620 -3.07971 D2 0.80803 0.00000 0.01830 -0.00158 0.01672 0.82474 D3 -1.13815 0.00000 0.01862 -0.00170 0.01692 -1.12124 D4 0.76457 0.00024 0.01383 0.00338 0.01722 0.78179 D5 3.13549 0.00022 0.01419 0.00329 0.01748 -3.13022 D6 -1.15465 0.00025 0.01450 0.00350 0.01799 -1.13666 D7 2.55743 -0.00012 -0.01466 -0.00214 -0.01680 2.54064 D8 0.45315 0.00010 -0.01522 -0.00181 -0.01703 0.43612 D9 -1.63100 -0.00005 -0.01481 -0.00204 -0.01685 -1.64785 D10 1.42447 -0.00008 -0.00103 0.00219 0.00114 1.42561 D11 -2.87183 -0.00005 -0.00105 0.00194 0.00090 -2.87093 D12 -0.75697 -0.00005 -0.00220 0.00224 0.00005 -0.75693 D13 -2.84357 -0.00007 -0.00125 -0.00563 -0.00689 -2.85046 D14 1.46436 -0.00021 -0.00190 -0.00573 -0.00763 1.45674 D15 -0.47940 -0.00022 -0.00165 -0.00516 -0.00681 -0.48620 D16 -0.53353 0.00003 -0.00143 0.00184 0.00041 -0.53313 D17 1.46990 0.00006 -0.00229 0.00278 0.00049 1.47039 D18 -2.67774 0.00003 -0.00285 0.00293 0.00008 -2.67766 D19 1.58716 -0.00009 0.00067 -0.00015 0.00051 1.58767 D20 -2.69260 -0.00005 -0.00019 0.00079 0.00060 -2.69200 D21 -0.55705 -0.00009 -0.00075 0.00094 0.00019 -0.55686 D22 -2.54745 0.00001 -0.00119 0.00113 -0.00006 -2.54750 D23 -0.54401 0.00004 -0.00204 0.00207 0.00002 -0.54399 D24 1.59154 0.00001 -0.00260 0.00222 -0.00039 1.59115 D25 0.33769 -0.00004 0.00140 -0.00278 -0.00138 0.33631 D26 -1.82750 0.00002 -0.00003 -0.00144 -0.00148 -1.82898 D27 2.40061 -0.00008 0.00089 -0.00230 -0.00141 2.39920 D28 1.11675 -0.00002 -0.00202 0.00012 -0.00190 1.11485 D29 -1.00287 -0.00004 -0.00213 0.00014 -0.00199 -1.00486 D30 -3.08549 0.00003 -0.00351 0.00107 -0.00245 -3.08794 D31 -3.09755 -0.00003 -0.00095 -0.00086 -0.00181 -3.09936 D32 1.06602 -0.00005 -0.00106 -0.00084 -0.00190 1.06412 D33 -1.01660 0.00003 -0.00244 0.00009 -0.00236 -1.01896 D34 -1.05732 -0.00000 -0.00083 -0.00055 -0.00138 -1.05870 D35 3.10625 -0.00002 -0.00094 -0.00053 -0.00147 3.10478 D36 1.02363 0.00005 -0.00232 0.00039 -0.00193 1.02170 D37 2.57305 -0.00002 0.00095 -0.00090 0.00005 2.57310 D38 0.51813 -0.00000 0.00072 -0.00021 0.00051 0.51864 D39 -1.52774 0.00001 0.00078 -0.00023 0.00056 -1.52718 D40 0.53753 -0.00006 0.00190 -0.00197 -0.00007 0.53747 D41 -1.51738 -0.00004 0.00167 -0.00127 0.00039 -1.51699 D42 2.71994 -0.00002 0.00173 -0.00129 0.00044 2.72038 D43 -1.54259 -0.00008 0.00282 -0.00261 0.00021 -1.54238 D44 2.68568 -0.00007 0.00259 -0.00192 0.00067 2.68635 D45 0.63981 -0.00005 0.00266 -0.00194 0.00072 0.64053 D46 1.69024 0.00017 -0.00287 0.00088 -0.00198 1.68826 D47 -2.44138 -0.00003 -0.00064 -0.00102 -0.00166 -2.44304 D48 -0.41685 0.00004 -0.00113 -0.00102 -0.00214 -0.41900 D49 -2.48656 0.00013 -0.00191 0.00029 -0.00162 -2.48817 D50 -0.33500 -0.00006 0.00032 -0.00162 -0.00129 -0.33629 D51 1.68953 0.00001 -0.00017 -0.00161 -0.00178 1.68775 D52 -0.43260 0.00011 -0.00103 0.00000 -0.00103 -0.43363 D53 1.71896 -0.00009 0.00120 -0.00190 -0.00070 1.71826 D54 -2.53970 -0.00002 0.00070 -0.00190 -0.00119 -2.54089 D55 1.05463 0.00000 0.00544 -0.00213 0.00332 1.05795 D56 -3.10378 -0.00010 0.00628 -0.00297 0.00332 -3.10047 D57 -1.05476 -0.00003 0.00483 -0.00167 0.00317 -1.05159 D58 -1.06538 0.00005 0.00404 -0.00085 0.00318 -1.06220 D59 1.05938 -0.00005 0.00488 -0.00169 0.00318 1.06256 D60 3.10840 0.00002 0.00344 -0.00039 0.00304 3.11144 D61 -3.12512 0.00005 0.00460 -0.00127 0.00333 -3.12179 D62 -1.00035 -0.00005 0.00544 -0.00210 0.00333 -0.99702 D63 1.04867 0.00001 0.00399 -0.00080 0.00319 1.05186 D64 0.00084 0.00006 -0.00109 0.00277 0.00168 0.00252 D65 2.21300 -0.00001 0.00038 0.00075 0.00113 2.21413 D66 -2.01461 0.00004 -0.00091 0.00254 0.00164 -2.01298 D67 -1.64419 0.00004 -0.01312 0.00156 -0.01156 -1.65575 D68 2.68749 0.00011 -0.01244 0.00119 -0.01125 2.67624 D69 0.32607 -0.00007 -0.01273 0.00142 -0.01131 0.31476 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.086828 0.001800 NO RMS Displacement 0.011261 0.001200 NO Predicted change in Energy=-9.035183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.807357 -8.437443 2.415644 2 8 0 1.745764 -7.416187 2.490656 3 8 0 2.634229 -9.843603 2.813658 4 8 0 4.095143 -7.789105 3.195002 5 8 0 7.416610 -6.957821 5.342704 6 6 0 6.492885 -5.360821 2.242791 7 6 0 7.036251 -5.217362 3.662578 8 6 0 6.540925 -6.483227 4.359377 9 6 0 6.476779 -7.498487 3.206610 10 6 0 5.312368 -8.474807 3.246182 11 8 0 6.449980 -6.750627 2.001918 12 6 0 5.117541 -4.738115 2.026520 13 1 0 7.180489 -4.933009 1.515671 14 1 0 8.121730 -5.249618 3.654156 15 1 0 6.729396 -4.316092 4.172488 16 1 0 5.551886 -6.329638 4.770800 17 1 0 7.397747 -8.075816 3.227987 18 1 0 5.402416 -9.158220 2.410688 19 1 0 5.375684 -9.053684 4.163130 20 8 0 3.402291 -8.455753 0.884646 21 1 0 3.531577 -7.557930 0.610590 22 1 0 5.163649 -3.659941 2.171525 23 1 0 4.382484 -5.156109 2.701912 24 1 0 4.779033 -4.928907 1.011338 25 15 0 7.435346 -6.322155 6.854147 26 8 0 8.698941 -6.747615 7.473243 27 8 0 6.209634 -7.151399 7.554434 28 8 0 6.987696 -4.913103 6.771444 29 1 0 5.425168 -6.625408 7.484161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474982 0.000000 3 O 1.471623 2.605004 0.000000 4 O 1.638943 2.480878 2.549639 0.000000 5 O 5.657046 6.364179 6.131475 4.041757 0.000000 6 C 4.804019 5.178912 5.942260 3.542941 3.607373 7 C 5.459608 5.847862 6.442094 3.934794 2.448815 8 C 4.640752 5.230306 5.379930 3.007147 1.399642 9 C 3.869357 4.785590 4.518758 2.399329 2.395516 10 C 2.639369 3.796335 3.038603 1.398014 3.335339 11 O 4.035495 4.776137 4.978492 2.836748 3.483985 12 C 4.378744 4.330864 5.731705 3.423330 4.605420 13 H 5.675851 6.054173 6.816684 4.527338 4.336104 14 H 6.319708 6.833791 7.205818 4.782596 2.503267 15 H 5.954362 6.105386 7.012146 4.467280 2.969916 16 H 4.185934 4.567955 4.969012 2.595242 2.049118 17 H 4.675719 5.737916 5.097828 3.315189 2.392132 18 H 2.693301 4.051195 2.880103 2.049045 4.182757 19 H 3.166980 4.319130 3.156046 2.043579 3.154270 20 O 1.642631 2.530622 2.497426 2.502440 6.183271 21 H 2.134539 2.596896 3.298946 2.655227 6.151952 22 H 5.332563 5.088533 6.711779 4.386252 5.099826 23 H 3.651045 3.479206 5.004147 2.694136 4.407479 24 H 4.262559 4.192334 5.657100 3.662898 5.462054 25 P 6.752261 7.253158 7.195615 5.167034 1.639781 26 O 7.946419 8.580200 8.250916 6.370479 2.495547 27 O 6.295757 6.755597 6.519696 4.886961 2.527056 28 O 6.990651 7.215846 7.676365 5.424868 2.531035 29 H 5.985505 6.252875 6.321370 4.638970 2.943158 6 7 8 9 10 6 C 0.000000 7 C 1.526965 0.000000 8 C 2.396255 1.527512 0.000000 9 C 2.344957 2.392582 1.537445 0.000000 10 C 3.478121 3.708923 2.591321 1.520073 0.000000 11 O 1.411177 2.335039 2.374318 1.418202 2.411462 12 C 1.525158 2.566673 3.242477 3.295420 3.935531 13 H 1.088359 2.170454 3.301346 3.152167 4.362210 14 H 2.158113 1.085991 2.125577 2.821980 4.296604 15 H 2.207063 1.080026 2.183329 3.335322 4.490092 16 H 2.866167 2.160707 1.082153 2.160630 2.642646 17 H 3.026645 2.913813 2.133196 1.087174 2.123283 18 H 3.954434 4.446011 3.499883 2.131306 1.083149 19 H 4.309649 4.210155 2.829054 2.132130 1.086232 20 O 4.579840 5.604440 5.080909 3.969931 3.037369 21 H 4.032458 5.203425 4.925907 3.926458 3.310321 22 H 2.159848 2.855773 3.828124 4.186902 4.935579 23 H 2.169446 2.822962 3.027755 3.182377 3.489222 24 H 2.154140 3.493897 4.090176 3.782103 4.225208 25 P 4.803852 3.400876 2.655148 3.950586 4.707266 26 O 5.843587 4.430280 3.797775 4.868877 5.685078 27 O 5.612481 4.423837 3.280944 4.369829 4.595381 28 O 4.577552 3.124096 2.912552 4.433202 5.283932 29 H 5.496468 4.379804 3.321055 4.490612 4.625307 11 12 13 14 15 11 O 0.000000 12 C 2.413753 0.000000 13 H 2.018369 2.134175 0.000000 14 H 2.788847 3.454850 2.357815 0.000000 15 H 3.273592 2.716866 2.764552 1.754632 0.000000 16 H 2.941175 3.201980 3.898561 3.002905 2.408085 17 H 2.039027 4.217002 3.585591 2.948418 3.933738 18 H 2.657252 4.445905 4.670654 4.921184 5.320810 19 H 3.336018 4.822435 5.219801 4.719189 4.927210 20 O 3.666628 4.250505 5.204104 6.342129 6.246305 21 H 3.332358 3.531501 4.585187 5.971692 5.781235 22 H 3.351978 1.088858 2.473558 3.670901 2.624110 23 H 2.703150 1.082212 3.047257 3.859725 2.894170 24 H 2.663077 1.087007 2.453846 4.273286 3.764615 25 P 4.969774 5.584566 5.522137 3.444038 3.422564 26 O 5.915507 6.821386 6.410238 4.142776 4.548230 27 O 5.572146 6.129799 6.506187 4.741840 4.443723 28 O 5.139456 5.103176 5.259345 3.334181 2.679125 29 H 5.578612 5.782937 6.447344 4.881925 4.242774 16 17 18 19 20 16 H 0.000000 17 H 2.972643 0.000000 18 H 3.686915 2.412659 0.000000 19 H 2.796557 2.432993 1.755761 0.000000 20 O 4.923750 4.647501 2.612042 3.873017 0.000000 21 H 4.785154 4.697472 3.049806 4.273002 0.947580 22 H 3.746230 5.060361 5.508655 5.753600 5.268610 23 H 2.650466 4.230042 4.140286 4.279333 3.892414 24 H 4.085695 4.655559 4.498208 5.225282 3.788154 25 P 2.808525 4.028122 5.649814 4.352589 7.513502 26 O 4.169155 4.634589 6.504426 5.226742 8.624491 27 O 2.975994 4.580862 5.580059 3.976820 7.353134 28 O 2.840898 4.767282 6.288905 5.152310 7.749832 29 H 2.732374 4.910170 5.670607 4.114392 7.141134 21 22 23 24 25 21 H 0.000000 22 H 4.504941 0.000000 23 H 3.296425 1.769194 0.000000 24 H 2.937432 1.761884 1.751260 0.000000 25 P 7.466495 5.845934 5.284002 6.567766 0.000000 26 O 8.628688 7.080977 6.627993 7.773647 1.470023 27 O 7.453470 6.500775 5.555774 7.056783 1.637198 28 O 7.542943 5.104588 4.838106 6.169057 1.480763 29 H 7.190359 6.089868 5.110375 6.722577 2.128309 26 27 28 29 26 O 0.000000 27 O 2.523149 0.000000 28 O 2.605056 2.495681 0.000000 29 H 3.276071 0.947096 2.425170 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.292193 0.931419 0.265112 2 8 0 3.635609 0.695774 1.680071 3 8 0 3.557161 2.187813 -0.453873 4 8 0 1.709595 0.528974 0.125272 5 8 0 -2.213365 0.138727 -0.765737 6 6 0 0.044875 -2.591287 -0.087126 7 6 0 -1.332600 -1.966552 0.122378 8 6 0 -1.101772 -0.489841 -0.192798 9 6 0 0.037884 -0.540099 -1.223524 10 6 0 1.075463 0.565955 -1.120100 11 8 0 0.657315 -1.808776 -1.089131 12 6 0 0.915961 -2.634931 1.164039 13 1 0 -0.039918 -3.602480 -0.480604 14 1 0 -2.035481 -2.353324 -0.609566 15 1 0 -1.751077 -2.120235 1.106102 16 1 0 -0.775919 0.042166 0.691421 17 1 0 -0.412370 -0.484518 -2.211516 18 1 0 1.795300 0.444061 -1.920218 19 1 0 0.578488 1.522086 -1.256951 20 8 0 3.954971 -0.270937 -0.636722 21 1 0 3.787065 -1.093025 -0.196396 22 1 0 0.461095 -3.273910 1.919296 23 1 0 1.064712 -1.646230 1.578195 24 1 0 1.894366 -3.041604 0.921296 25 15 0 -3.454835 0.690734 0.152370 26 8 0 -4.587917 0.906329 -0.759010 27 8 0 -2.874561 2.150738 0.612902 28 8 0 -3.526292 -0.132594 1.381062 29 1 0 -2.465613 2.046868 1.460819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6742280 0.2046115 0.1797150 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1694.1366519974 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.85D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.002068 -0.000001 -0.000158 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) = -1589.61254228 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 15 -0.001036386 0.001001752 0.000055812 2 8 0.000805841 -0.000988521 -0.000054093 3 8 0.000070306 -0.000061404 -0.000001819 4 8 0.000224932 0.000444484 0.000021206 5 8 0.000153500 0.000609384 0.000091445 6 6 -0.000013465 0.000009462 -0.000007485 7 6 0.000376747 -0.000240141 0.000070953 8 6 -0.000112655 -0.000461784 0.000068734 9 6 0.000221793 -0.000104757 0.000069982 10 6 0.000060142 -0.000209715 0.000065755 11 8 -0.000493294 -0.000135975 -0.000011598 12 6 0.000114017 0.000239893 -0.000132793 13 1 0.000183850 -0.000080163 0.000030740 14 1 -0.000171244 0.000093896 0.000066763 15 1 -0.000135859 0.000289652 0.000022629 16 1 -0.000053471 0.000072119 -0.000042731 17 1 -0.000052784 0.000056570 0.000122831 18 1 0.000099557 0.000007079 -0.000048748 19 1 0.000011994 -0.000029347 -0.000029547 20 8 -0.000453735 -0.000183923 -0.000232882 21 1 0.000419822 0.000149162 0.000106764 22 1 -0.000138953 0.000039963 -0.000023007 23 1 -0.000050277 -0.000201511 0.000152039 24 1 0.000025149 -0.000024431 0.000055935 25 15 0.001733080 -0.000923617 0.000549334 26 8 -0.001730688 0.000554939 -0.000935851 27 8 -0.000095401 -0.000100540 0.000160059 28 8 0.000073039 0.000131251 -0.000092620 29 1 -0.000035555 0.000046222 -0.000097805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733080 RMS 0.000408637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042399 RMS 0.000235981 Search for a local minimum. Step number 20 out of a maximum of 161 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 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-05 DEPred=-9.04D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 4.6086D+00 1.7327D-01 Trust test= 1.48D+00 RLast= 5.78D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00234 0.00354 0.00549 0.00603 Eigenvalues --- 0.00719 0.01065 0.01792 0.03041 0.03090 Eigenvalues --- 0.03224 0.03559 0.04243 0.04494 0.04952 Eigenvalues --- 0.05287 0.05423 0.05629 0.05757 0.05899 Eigenvalues --- 0.06006 0.06629 0.06793 0.06952 0.07526 Eigenvalues --- 0.07825 0.08566 0.11596 0.13196 0.13732 Eigenvalues --- 0.15597 0.15810 0.15953 0.15963 0.16016 Eigenvalues --- 0.16102 0.16337 0.16557 0.17431 0.17845 Eigenvalues --- 0.18071 0.18802 0.20090 0.20583 0.21108 Eigenvalues --- 0.21775 0.22947 0.23627 0.23843 0.24341 Eigenvalues --- 0.25477 0.25713 0.26652 0.26950 0.27668 Eigenvalues --- 0.28897 0.30289 0.33043 0.33520 0.33832 Eigenvalues --- 0.33966 0.34192 0.34544 0.34719 0.34849 Eigenvalues --- 0.34984 0.35511 0.35848 0.37470 0.40023 Eigenvalues --- 0.41495 0.46957 0.48110 0.48196 0.51378 Eigenvalues --- 0.54282 0.56563 0.59999 0.65124 1.25172 Eigenvalues --- 1.68139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.37437079D-05. 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: 3.00000 -1.22145 -0.77855 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05109247 RMS(Int)= 0.00133295 Iteration 2 RMS(Cart)= 0.00200338 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78731 -0.00127 0.00077 -0.00053 0.00024 2.78755 R2 2.78096 0.00005 0.00058 0.00036 0.00095 2.78191 R3 3.09715 0.00025 0.00006 0.00052 0.00058 3.09773 R4 3.10412 0.00011 -0.00164 -0.00051 -0.00216 3.10197 R5 2.64186 0.00015 -0.00190 -0.00037 -0.00227 2.63959 R6 2.64494 -0.00028 0.00047 -0.00002 0.00045 2.64539 R7 3.09874 -0.00050 0.00012 -0.00092 -0.00080 3.09794 R8 2.88555 0.00003 0.00029 0.00020 0.00050 2.88605 R9 2.66674 0.00006 0.00060 0.00047 0.00107 2.66781 R10 2.88213 0.00006 -0.00041 0.00001 -0.00040 2.88173 R11 2.05670 0.00006 0.00005 0.00010 0.00015 2.05685 R12 2.88658 -0.00000 -0.00072 -0.00014 -0.00087 2.88571 R13 2.05223 -0.00017 0.00048 -0.00011 0.00037 2.05260 R14 2.04095 0.00029 -0.00059 0.00011 -0.00048 2.04047 R15 2.90535 -0.00010 -0.00072 -0.00032 -0.00104 2.90431 R16 2.04497 0.00004 -0.00003 0.00004 0.00001 2.04498 R17 2.87252 -0.00024 0.00125 0.00023 0.00149 2.87401 R18 2.68001 -0.00010 0.00058 0.00024 0.00082 2.68083 R19 2.05446 -0.00007 -0.00016 -0.00015 -0.00031 2.05415 R20 2.04686 0.00004 -0.00010 -0.00015 -0.00025 2.04660 R21 2.05268 -0.00001 0.00039 0.00012 0.00050 2.05319 R22 2.05764 0.00003 -0.00007 0.00000 -0.00007 2.05758 R23 2.04508 0.00021 -0.00045 0.00016 -0.00029 2.04479 R24 2.05415 -0.00006 0.00018 -0.00002 0.00016 2.05431 R25 1.79067 0.00017 0.00042 0.00038 0.00080 1.79147 R26 2.77794 -0.00204 0.00266 -0.00031 0.00235 2.78029 R27 3.09386 0.00015 -0.00058 0.00033 -0.00025 3.09361 R28 2.79824 0.00011 -0.00001 0.00016 0.00015 2.79838 R29 1.78975 0.00006 -0.00011 -0.00003 -0.00014 1.78961 A1 2.16900 -0.00005 -0.00165 -0.00089 -0.00254 2.16646 A2 1.84154 0.00004 -0.00175 -0.00062 -0.00236 1.83918 A3 1.89209 0.00004 0.00364 0.00216 0.00579 1.89788 A4 1.91964 0.00003 0.00253 0.00105 0.00358 1.92323 A5 1.85880 -0.00006 -0.00012 -0.00042 -0.00054 1.85826 A6 1.73456 0.00000 -0.00300 -0.00140 -0.00440 1.73017 A7 2.10309 0.00020 0.00306 0.00163 0.00469 2.10778 A8 2.12148 0.00006 -0.00211 -0.00015 -0.00227 2.11922 A9 1.83595 0.00012 -0.00025 0.00062 0.00036 1.83631 A10 1.99806 -0.00007 0.00032 -0.00032 0.00001 1.99807 A11 1.93847 -0.00008 -0.00041 -0.00061 -0.00102 1.93745 A12 1.92889 -0.00013 0.00058 -0.00087 -0.00029 1.92859 A13 1.86743 -0.00003 0.00123 0.00054 0.00178 1.86920 A14 1.89072 0.00017 -0.00133 0.00068 -0.00066 1.89006 A15 1.80380 -0.00016 0.00004 -0.00005 -0.00001 1.80379 A16 1.92376 0.00008 -0.00035 0.00058 0.00023 1.92399 A17 2.00015 -0.00004 0.00055 -0.00073 -0.00017 1.99998 A18 1.87868 0.00007 -0.00020 0.00029 0.00009 1.87877 A19 1.96498 0.00010 0.00050 0.00040 0.00091 1.96588 A20 1.88855 -0.00004 -0.00057 -0.00040 -0.00097 1.88758 A21 1.98079 -0.00010 0.00187 0.00043 0.00230 1.98309 A22 1.90600 0.00001 -0.00096 -0.00060 -0.00155 1.90445 A23 1.93140 0.00011 -0.00132 -0.00024 -0.00157 1.92983 A24 1.79132 0.00010 -0.00098 -0.00010 -0.00110 1.79023 A25 1.93069 -0.00009 0.00182 0.00049 0.00231 1.93301 A26 1.91841 -0.00003 -0.00048 0.00000 -0.00047 1.91794 A27 2.02259 0.00013 -0.00197 -0.00063 -0.00259 2.02000 A28 1.86448 0.00003 0.00031 -0.00001 0.00028 1.86475 A29 1.87610 -0.00007 0.00038 0.00003 0.00041 1.87652 A30 1.92446 -0.00030 0.00203 -0.00104 0.00100 1.92546 A31 1.88318 0.00009 0.00066 0.00119 0.00184 1.88502 A32 1.88887 0.00012 -0.00150 0.00055 -0.00095 1.88793 A33 1.92941 -0.00067 0.00114 -0.00123 -0.00010 1.92932 A34 1.93223 0.00028 -0.00024 0.00060 0.00036 1.93259 A35 1.92095 0.00021 -0.00002 0.00028 0.00027 1.92122 A36 1.89809 0.00000 0.00083 0.00017 0.00100 1.89909 A37 1.89612 0.00025 -0.00136 0.00018 -0.00119 1.89493 A38 1.88604 -0.00005 -0.00040 0.00003 -0.00038 1.88567 A39 1.95387 -0.00010 -0.00064 -0.00011 -0.00078 1.95310 A40 1.92540 0.00027 -0.00224 0.00068 -0.00156 1.92384 A41 1.94583 -0.00025 0.00230 -0.00050 0.00180 1.94763 A42 1.91941 -0.00004 0.00138 0.00036 0.00174 1.92115 A43 1.90509 0.00001 0.00017 0.00017 0.00034 1.90543 A44 1.88742 -0.00006 -0.00108 -0.00041 -0.00149 1.88593 A45 1.87920 0.00007 -0.00059 -0.00032 -0.00091 1.87829 A46 1.88432 -0.00000 0.00395 0.00196 0.00591 1.89024 A47 1.86065 -0.00011 -0.00123 -0.00079 -0.00202 1.85863 A48 1.76130 0.00010 -0.00071 0.00013 -0.00058 1.76073 A49 1.89014 -0.00014 0.00165 0.00051 0.00215 1.89230 A50 1.89315 0.00011 0.00260 0.00149 0.00409 1.89724 A51 2.16372 -0.00001 -0.00015 -0.00012 -0.00027 2.16345 A52 1.85410 0.00008 -0.00227 -0.00114 -0.00340 1.85070 A53 1.88291 -0.00011 -0.00242 -0.00204 -0.00446 1.87845 D1 -3.07971 -0.00008 0.04709 0.01738 0.06447 -3.01524 D2 0.82474 -0.00008 0.04871 0.01824 0.06695 0.89170 D3 -1.12124 -0.00002 0.04940 0.01901 0.06842 -1.05282 D4 0.78179 0.00029 0.04674 0.02611 0.07284 0.85462 D5 -3.13022 0.00021 0.04728 0.02627 0.07356 -3.05666 D6 -1.13666 0.00023 0.04881 0.02672 0.07554 -1.06112 D7 2.54064 -0.00017 -0.05305 -0.03207 -0.08511 2.45552 D8 0.43612 0.00009 -0.05468 -0.03186 -0.08655 0.34957 D9 -1.64785 -0.00015 -0.05403 -0.03245 -0.08648 -1.73433 D10 1.42561 -0.00012 0.00218 -0.00025 0.00194 1.42755 D11 -2.87093 -0.00005 0.00144 -0.00050 0.00093 -2.87001 D12 -0.75693 -0.00001 -0.00062 -0.00104 -0.00166 -0.75858 D13 -2.85046 -0.00005 -0.01260 -0.00835 -0.02095 -2.87141 D14 1.45674 -0.00017 -0.01475 -0.00977 -0.02452 1.43222 D15 -0.48620 -0.00025 -0.01249 -0.00874 -0.02123 -0.50743 D16 -0.53313 0.00002 -0.00083 0.00212 0.00130 -0.53183 D17 1.47039 0.00005 -0.00118 0.00268 0.00150 1.47189 D18 -2.67766 0.00003 -0.00180 0.00208 0.00028 -2.67738 D19 1.58767 -0.00009 -0.00008 0.00127 0.00119 1.58886 D20 -2.69200 -0.00006 -0.00044 0.00183 0.00139 -2.69061 D21 -0.55686 -0.00008 -0.00106 0.00123 0.00017 -0.55669 D22 -2.54750 0.00003 -0.00194 0.00145 -0.00049 -2.54799 D23 -0.54399 0.00005 -0.00230 0.00201 -0.00029 -0.54428 D24 1.59115 0.00003 -0.00291 0.00140 -0.00151 1.58964 D25 0.33631 -0.00003 -0.00307 -0.00494 -0.00801 0.32830 D26 -1.82898 0.00005 -0.00364 -0.00444 -0.00808 -1.83706 D27 2.39920 -0.00007 -0.00308 -0.00509 -0.00817 2.39103 D28 1.11485 -0.00003 -0.00547 -0.00384 -0.00931 1.10554 D29 -1.00486 -0.00006 -0.00569 -0.00419 -0.00988 -1.01473 D30 -3.08794 0.00004 -0.00733 -0.00370 -0.01103 -3.09897 D31 -3.09936 -0.00001 -0.00515 -0.00389 -0.00905 -3.10841 D32 1.06412 -0.00004 -0.00538 -0.00424 -0.00962 1.05450 D33 -1.01896 0.00006 -0.00702 -0.00375 -0.01077 -1.02973 D34 -1.05870 -0.00001 -0.00412 -0.00333 -0.00746 -1.06616 D35 3.10478 -0.00004 -0.00435 -0.00368 -0.00803 3.09675 D36 1.02170 0.00006 -0.00598 -0.00320 -0.00918 1.01252 D37 2.57310 0.00003 0.00287 0.00051 0.00338 2.57647 D38 0.51864 0.00001 0.00372 0.00108 0.00479 0.52343 D39 -1.52718 0.00003 0.00399 0.00091 0.00490 -1.52228 D40 0.53747 -0.00001 0.00333 -0.00024 0.00308 0.54055 D41 -1.51699 -0.00004 0.00417 0.00032 0.00449 -1.51249 D42 2.72038 -0.00002 0.00444 0.00016 0.00460 2.72498 D43 -1.54238 -0.00006 0.00386 -0.00018 0.00368 -1.53870 D44 2.68635 -0.00009 0.00471 0.00039 0.00509 2.69144 D45 0.64053 -0.00007 0.00497 0.00022 0.00520 0.64573 D46 1.68826 0.00026 -0.00817 -0.00236 -0.01053 1.67773 D47 -2.44304 -0.00002 -0.00662 -0.00415 -0.01077 -2.45381 D48 -0.41900 0.00010 -0.00802 -0.00351 -0.01153 -0.43052 D49 -2.48817 0.00020 -0.00699 -0.00220 -0.00919 -2.49736 D50 -0.33629 -0.00008 -0.00544 -0.00399 -0.00943 -0.34571 D51 1.68775 0.00004 -0.00684 -0.00334 -0.01018 1.67757 D52 -0.43363 0.00013 -0.00562 -0.00169 -0.00731 -0.44094 D53 1.71826 -0.00014 -0.00407 -0.00347 -0.00755 1.71071 D54 -2.54089 -0.00002 -0.00547 -0.00283 -0.00830 -2.54919 D55 1.05795 -0.00004 0.01017 0.00354 0.01371 1.07166 D56 -3.10047 -0.00011 0.01114 0.00362 0.01475 -3.08572 D57 -1.05159 -0.00004 0.01036 0.00384 0.01419 -1.03740 D58 -1.06220 0.00006 0.00959 0.00484 0.01443 -1.04777 D59 1.06256 -0.00002 0.01055 0.00492 0.01548 1.07804 D60 3.11144 0.00006 0.00977 0.00514 0.01492 3.12636 D61 -3.12179 0.00003 0.00986 0.00406 0.01392 -3.10787 D62 -0.99702 -0.00005 0.01082 0.00414 0.01496 -0.98206 D63 1.05186 0.00003 0.01005 0.00436 0.01441 1.06626 D64 0.00252 0.00007 0.00538 0.00569 0.01107 0.01359 D65 2.21413 0.00006 0.00446 0.00422 0.00867 2.22281 D66 -2.01298 0.00007 0.00552 0.00539 0.01091 -2.00207 D67 -1.65575 0.00006 -0.03728 -0.01717 -0.05446 -1.71021 D68 2.67624 0.00010 -0.03650 -0.01686 -0.05337 2.62287 D69 0.31476 -0.00003 -0.03652 -0.01694 -0.05346 0.26129 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.377750 0.001800 NO RMS Displacement 0.050967 0.001200 NO Predicted change in Energy=-3.239593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.816133 -8.417710 2.375565 2 8 0 1.781577 -7.366774 2.409892 3 8 0 2.578783 -9.822746 2.745285 4 8 0 4.078178 -7.813357 3.229462 5 8 0 7.423072 -6.964825 5.331981 6 6 0 6.454118 -5.370726 2.241869 7 6 0 7.021773 -5.226316 3.652311 8 6 0 6.535749 -6.489724 4.359047 9 6 0 6.457384 -7.506916 3.209600 10 6 0 5.299115 -8.490302 3.275764 11 8 0 6.402370 -6.761318 2.003955 12 6 0 5.077537 -4.744063 2.047486 13 1 0 7.130783 -4.944698 1.503409 14 1 0 8.107096 -5.260676 3.625840 15 1 0 6.726242 -4.323332 4.165333 16 1 0 5.552047 -6.337330 4.783513 17 1 0 7.382846 -8.077088 3.213622 18 1 0 5.383589 -9.185441 2.449588 19 1 0 5.377410 -9.055476 4.200388 20 8 0 3.497803 -8.438145 0.882447 21 1 0 3.731473 -7.549367 0.649675 22 1 0 5.129350 -3.667101 2.199157 23 1 0 4.349042 -5.164192 2.728395 24 1 0 4.724672 -4.925187 1.035335 25 15 0 7.457927 -6.326555 6.841581 26 8 0 8.716310 -6.777012 7.456545 27 8 0 6.214420 -7.126575 7.544179 28 8 0 7.038257 -4.908773 6.759974 29 1 0 5.455940 -6.560274 7.514802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.475110 0.000000 3 O 1.472125 2.603809 0.000000 4 O 1.639251 2.479013 2.553479 0.000000 5 O 5.663494 6.366053 6.190787 4.040904 0.000000 6 C 4.747307 5.083806 5.923861 3.547799 3.609545 7 C 5.431620 5.795241 6.456782 3.941616 2.450458 8 C 4.635394 5.212540 5.419488 3.011249 1.399880 9 C 3.844980 4.745771 4.541167 2.398941 2.393934 10 C 2.642126 3.792772 3.075227 1.396813 3.326605 11 O 3.967723 4.677936 4.953961 2.830287 3.486977 12 C 4.326346 4.227683 5.702956 3.437492 4.606650 13 H 5.607020 5.941563 6.786627 4.530658 4.338699 14 H 6.286839 6.776900 7.221503 4.785967 2.506577 15 H 5.937689 6.065791 7.032887 4.479773 2.970543 16 H 4.196596 4.572775 5.014259 2.601157 2.048244 17 H 4.655452 5.703046 5.132805 3.315213 2.392946 18 H 2.680806 4.035295 2.891458 2.048149 4.171189 19 H 3.208873 4.357477 3.246281 2.042929 3.136249 20 O 1.641491 2.535025 2.496374 2.497133 6.113654 21 H 2.137888 2.633211 3.299777 2.616333 5.991125 22 H 5.286811 4.993953 6.685477 4.399764 5.094186 23 H 3.613818 3.397748 4.983596 2.709707 4.412550 24 H 4.199578 4.063565 5.613808 3.684246 5.468331 25 P 6.772333 7.276185 7.266983 5.165335 1.639359 26 O 7.957408 8.596921 8.315149 6.360386 2.494296 27 O 6.319016 6.787392 6.596710 4.863330 2.526029 28 O 7.025811 7.252425 7.755757 5.446392 2.532705 29 H 6.068807 6.341254 6.455235 4.672535 2.966139 6 7 8 9 10 6 C 0.000000 7 C 1.527231 0.000000 8 C 2.396092 1.527054 0.000000 9 C 2.345170 2.390747 1.536896 0.000000 10 C 3.483493 3.709845 2.589417 1.520859 0.000000 11 O 1.411746 2.336016 2.374450 1.418634 2.413308 12 C 1.524948 2.566726 3.242996 3.299673 3.948680 13 H 1.088439 2.170017 3.300884 3.151113 4.366642 14 H 2.158662 1.086189 2.125390 2.817872 4.293926 15 H 2.206988 1.079773 2.183361 3.334804 4.493513 16 H 2.864962 2.161959 1.082158 2.159808 2.640562 17 H 3.021793 2.906841 2.132907 1.087011 2.125216 18 H 3.967521 4.450266 3.498628 2.132627 1.083014 19 H 4.309579 4.203188 2.819575 2.132145 1.086499 20 O 4.471788 5.514196 5.011208 3.878395 2.995899 21 H 3.833321 5.023790 4.769303 3.739734 3.199876 22 H 2.158512 2.850276 3.822340 4.186747 4.944813 23 H 2.170417 2.828599 3.032779 3.188263 3.502180 24 H 2.155276 3.495127 4.095709 3.794080 4.249653 25 P 4.804018 3.401793 2.653302 3.947864 4.696523 26 O 5.855595 4.443907 3.798931 4.865393 5.664937 27 O 5.590612 4.405614 3.264031 4.358012 4.573500 28 O 4.579071 3.123887 2.918282 4.437670 5.290717 29 H 5.496836 4.376085 3.336130 4.520375 4.660370 11 12 13 14 15 11 O 0.000000 12 C 2.413793 0.000000 13 H 2.020208 2.133563 0.000000 14 H 2.790794 3.454897 2.357486 0.000000 15 H 3.274175 2.716710 2.763257 1.753974 0.000000 16 H 2.937475 3.201484 3.897552 3.004608 2.411860 17 H 2.038597 4.217034 3.577741 2.937114 3.927794 18 H 2.666997 4.470032 4.683144 4.919842 5.327907 19 H 3.337367 4.828373 5.219818 4.709756 4.920748 20 O 3.536388 4.183194 5.078219 6.234428 6.175098 21 H 3.096576 3.411084 4.366746 5.765565 5.633453 22 H 3.351546 1.088823 2.474278 3.666317 2.616592 23 H 2.700330 1.082058 3.047433 3.864930 2.902225 24 H 2.669133 1.087092 2.451294 4.273647 3.763694 25 P 4.970498 5.581566 5.523824 3.449421 3.422071 26 O 5.923285 6.828723 6.427371 4.164699 4.562126 27 O 5.555431 6.097745 6.487773 4.734678 4.420037 28 O 5.143539 5.106769 5.257502 3.330022 2.678107 29 H 5.595140 5.773505 6.446087 4.882787 4.223330 16 17 18 19 20 16 H 0.000000 17 H 2.973741 0.000000 18 H 3.686098 2.410233 0.000000 19 H 2.785471 2.439820 1.755628 0.000000 20 O 4.883816 4.545140 2.563312 3.862998 0.000000 21 H 4.676766 4.492754 2.940393 4.193452 0.948004 22 H 3.740013 5.055232 5.529866 5.753350 5.211384 23 H 2.654616 4.233719 4.161546 4.285603 3.853686 24 H 4.089931 4.663185 4.536964 5.244321 3.724171 25 P 2.805021 4.028907 5.636108 4.330296 7.460072 26 O 4.165451 4.633650 6.478980 5.190589 8.556339 27 O 2.946680 4.585020 5.557343 3.949960 7.312926 28 O 2.855870 4.767973 6.293428 5.148304 7.715996 29 H 2.742058 4.951146 5.705536 4.149403 7.165810 21 22 23 24 25 21 H 0.000000 22 H 4.407600 0.000000 23 H 3.223590 1.769252 0.000000 24 H 2.832224 1.760973 1.750621 0.000000 25 P 7.329491 5.834987 5.285315 6.568638 0.000000 26 O 8.472226 7.083640 6.635482 7.784238 1.471265 27 O 7.340161 6.458684 5.524704 7.030683 1.637066 28 O 7.432584 5.097718 4.852911 6.174499 1.480840 29 H 7.147172 6.060792 5.107246 6.722481 2.125042 26 27 28 29 26 O 0.000000 27 O 2.527712 0.000000 28 O 2.606030 2.492454 0.000000 29 H 3.268086 0.947023 2.408515 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.298486 0.910976 0.273059 2 8 0 3.646759 0.598850 1.672070 3 8 0 3.617536 2.184375 -0.393136 4 8 0 1.696412 0.589594 0.141852 5 8 0 -2.215434 0.144361 -0.768169 6 6 0 0.081697 -2.559782 -0.105134 7 6 0 -1.308474 -1.960908 0.097864 8 6 0 -1.099362 -0.476946 -0.195433 9 6 0 0.046535 -0.496554 -1.219438 10 6 0 1.058380 0.632567 -1.099983 11 8 0 0.692573 -1.752833 -1.089354 12 6 0 0.939590 -2.606911 1.154733 13 1 0 0.016955 -3.567141 -0.512238 14 1 0 -1.997416 -2.349748 -0.646428 15 1 0 -1.734701 -2.135485 1.074472 16 1 0 -0.786925 0.049934 0.696669 17 1 0 -0.398740 -0.445295 -2.209738 18 1 0 1.778261 0.542881 -1.904128 19 1 0 0.537092 1.578391 -1.218963 20 8 0 3.883058 -0.279519 -0.694146 21 1 0 3.625267 -1.114734 -0.327171 22 1 0 0.481191 -3.257002 1.898229 23 1 0 1.076506 -1.621526 1.580316 24 1 0 1.924174 -3.004099 0.921059 25 15 0 -3.468340 0.666706 0.151004 26 8 0 -4.590271 0.907024 -0.769940 27 8 0 -2.893213 2.110399 0.665752 28 8 0 -3.555464 -0.191617 1.354573 29 1 0 -2.539688 1.984730 1.535281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6866552 0.2040446 0.1800893 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1696.5034536503 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.86D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 -0.008935 0.000121 -0.001052 Ang= -1.03 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) = -1589.61258911 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 15 -0.001444516 0.001122742 -0.000063070 2 8 0.000707117 -0.001339694 0.000189312 3 8 0.000170304 0.000343976 -0.000144052 4 8 0.000176198 0.000935996 0.000292058 5 8 0.000101104 0.001049978 0.000046197 6 6 -0.000017990 0.000169670 0.000161861 7 6 0.000630882 -0.000228807 0.000135999 8 6 -0.000023253 -0.000954720 0.000026092 9 6 0.000067998 -0.000431491 0.000023579 10 6 0.000681766 -0.000689171 -0.000280554 11 8 -0.000812927 -0.000088563 0.000063931 12 6 0.000182583 0.000485211 -0.000230005 13 1 0.000207881 -0.000319828 0.000006835 14 1 -0.000282620 0.000058921 0.000042446 15 1 -0.000250745 0.000431013 0.000075874 16 1 -0.000115360 0.000254124 -0.000165523 17 1 0.000025713 -0.000077204 0.000323314 18 1 0.000177158 -0.000016284 0.000117788 19 1 -0.000000857 0.000201405 0.000028915 20 8 -0.000418937 -0.000059950 -0.000863071 21 1 0.000455185 -0.000160053 0.000335508 22 1 -0.000239564 0.000059725 -0.000022896 23 1 -0.000094443 -0.000292308 0.000242345 24 1 0.000050496 -0.000060390 0.000094055 25 15 0.003354594 -0.001577317 0.000724811 26 8 -0.003155541 0.001107162 -0.001441708 27 8 -0.000184197 -0.000123794 0.000471370 28 8 0.000136490 0.000276968 0.000016553 29 1 -0.000084521 -0.000077316 -0.000207963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354594 RMS 0.000693463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640546 RMS 0.000400247 Search for a local minimum. Step number 21 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -4.68D-05 DEPred=-3.24D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.6086D+00 7.7431D-01 Trust test= 1.45D+00 RLast= 2.58D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00006 0.00234 0.00355 0.00544 0.00613 Eigenvalues --- 0.00693 0.01136 0.01872 0.03033 0.03090 Eigenvalues --- 0.03219 0.03773 0.04294 0.04498 0.04966 Eigenvalues --- 0.05290 0.05416 0.05619 0.05794 0.05961 Eigenvalues --- 0.06011 0.06671 0.06791 0.07004 0.07533 Eigenvalues --- 0.07827 0.08582 0.11599 0.13224 0.13745 Eigenvalues --- 0.15595 0.15778 0.15929 0.15959 0.16005 Eigenvalues --- 0.16086 0.16347 0.16532 0.17688 0.17906 Eigenvalues --- 0.18067 0.18780 0.20105 0.20750 0.21095 Eigenvalues --- 0.22250 0.23379 0.23640 0.24001 0.24346 Eigenvalues --- 0.25622 0.25816 0.26610 0.26895 0.27775 Eigenvalues --- 0.28855 0.30757 0.33057 0.33511 0.33833 Eigenvalues --- 0.33972 0.34307 0.34546 0.34738 0.34884 Eigenvalues --- 0.35084 0.35515 0.35916 0.37438 0.40347 Eigenvalues --- 0.41674 0.46407 0.47908 0.48587 0.53422 Eigenvalues --- 0.55637 0.58336 0.60507 0.66932 1.23926 Eigenvalues --- 2.34146 Eigenvalue 1 is 6.23D-05 Eigenvector: D8 D9 D7 D6 D5 1 0.35158 0.35083 0.34205 -0.27772 -0.27058 D4 D3 D2 D1 D67 1 -0.26865 -0.25277 -0.24724 -0.23634 0.21130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.48713738D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52341 2.47659 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09019175 RMS(Int)= 0.00434103 Iteration 2 RMS(Cart)= 0.00630188 RMS(Int)= 0.00003558 Iteration 3 RMS(Cart)= 0.00004221 RMS(Int)= 0.00001269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78755 -0.00145 0.00013 -0.00009 0.00004 2.78760 R2 2.78191 -0.00039 0.00004 0.00166 0.00170 2.78361 R3 3.09773 0.00073 -0.00020 0.00152 0.00132 3.09905 R4 3.10197 0.00050 -0.00007 -0.00367 -0.00374 3.09823 R5 2.63959 0.00073 -0.00035 -0.00371 -0.00406 2.63553 R6 2.64539 -0.00039 0.00001 0.00064 0.00065 2.64604 R7 3.09794 -0.00055 0.00034 -0.00210 -0.00176 3.09618 R8 2.88605 -0.00003 0.00010 0.00090 0.00101 2.88706 R9 2.66781 0.00012 -0.00004 0.00203 0.00200 2.66981 R10 2.88173 0.00016 -0.00013 -0.00059 -0.00072 2.88102 R11 2.05685 -0.00000 0.00002 0.00028 0.00030 2.05715 R12 2.88571 -0.00001 -0.00002 -0.00139 -0.00141 2.88431 R13 2.05260 -0.00029 0.00004 0.00044 0.00047 2.05307 R14 2.04047 0.00047 -0.00007 -0.00060 -0.00067 2.03980 R15 2.90431 -0.00002 -0.00016 -0.00182 -0.00199 2.90232 R16 2.04498 0.00008 -0.00003 0.00009 0.00007 2.04505 R17 2.87401 -0.00062 0.00025 0.00242 0.00267 2.87667 R18 2.68083 -0.00016 -0.00017 0.00158 0.00141 2.68224 R19 2.05415 0.00006 -0.00009 -0.00053 -0.00062 2.05353 R20 2.04660 -0.00007 0.00017 -0.00056 -0.00039 2.04621 R21 2.05319 -0.00008 0.00001 0.00084 0.00084 2.05403 R22 2.05758 0.00004 -0.00003 -0.00011 -0.00014 2.05744 R23 2.04479 0.00033 -0.00011 -0.00029 -0.00041 2.04439 R24 2.05431 -0.00009 0.00005 0.00021 0.00025 2.05456 R25 1.79147 -0.00012 0.00004 0.00140 0.00144 1.79291 R26 2.78029 -0.00364 0.00048 0.00314 0.00362 2.78391 R27 3.09361 0.00042 -0.00031 0.00002 -0.00029 3.09332 R28 2.79838 0.00023 -0.00006 0.00037 0.00031 2.79869 R29 1.78961 0.00003 0.00005 -0.00025 -0.00020 1.78941 A1 2.16646 -0.00025 0.00013 -0.00488 -0.00475 2.16170 A2 1.83918 0.00008 -0.00010 -0.00406 -0.00414 1.83504 A3 1.89788 0.00029 -0.00032 0.01099 0.01067 1.90855 A4 1.92323 -0.00010 0.00006 0.00630 0.00636 1.92959 A5 1.85826 -0.00022 0.00032 -0.00126 -0.00093 1.85733 A6 1.73017 0.00034 -0.00019 -0.00778 -0.00795 1.72221 A7 2.10778 0.00042 -0.00004 0.00862 0.00858 2.11636 A8 2.11922 0.00029 -0.00077 -0.00339 -0.00415 2.11506 A9 1.83631 0.00017 -0.00013 0.00103 0.00088 1.83719 A10 1.99807 -0.00013 0.00007 -0.00022 -0.00013 1.99794 A11 1.93745 -0.00006 0.00002 -0.00190 -0.00188 1.93557 A12 1.92859 -0.00011 0.00025 -0.00118 -0.00092 1.92767 A13 1.86920 -0.00013 0.00011 0.00288 0.00301 1.87221 A14 1.89006 0.00025 -0.00031 -0.00037 -0.00068 1.88938 A15 1.80379 -0.00028 0.00028 0.00005 0.00031 1.80410 A16 1.92399 0.00016 -0.00001 0.00080 0.00079 1.92478 A17 1.99998 -0.00008 0.00000 -0.00092 -0.00090 1.99908 A18 1.87877 0.00006 -0.00006 0.00031 0.00025 1.87902 A19 1.96588 0.00018 -0.00002 0.00173 0.00172 1.96760 A20 1.88758 -0.00003 -0.00018 -0.00178 -0.00196 1.88562 A21 1.98309 -0.00029 0.00017 0.00363 0.00380 1.98689 A22 1.90445 0.00008 -0.00032 -0.00260 -0.00290 1.90155 A23 1.92983 0.00025 -0.00004 -0.00253 -0.00260 1.92723 A24 1.79023 0.00023 0.00008 -0.00164 -0.00160 1.78862 A25 1.93301 -0.00022 0.00028 0.00378 0.00408 1.93709 A26 1.91794 -0.00004 -0.00019 -0.00077 -0.00095 1.91699 A27 2.02000 0.00046 -0.00050 -0.00416 -0.00463 2.01537 A28 1.86475 -0.00011 0.00036 0.00021 0.00053 1.86528 A29 1.87652 -0.00017 0.00018 0.00042 0.00061 1.87713 A30 1.92546 -0.00053 0.00063 0.00043 0.00107 1.92653 A31 1.88502 0.00004 0.00003 0.00381 0.00383 1.88885 A32 1.88793 0.00033 -0.00076 -0.00062 -0.00137 1.88656 A33 1.92932 -0.00099 0.00033 -0.00113 -0.00080 1.92852 A34 1.93259 0.00048 -0.00054 0.00125 0.00071 1.93330 A35 1.92122 0.00026 0.00016 0.00030 0.00046 1.92168 A36 1.89909 0.00003 -0.00006 0.00177 0.00170 1.90080 A37 1.89493 0.00028 0.00019 -0.00170 -0.00151 1.89342 A38 1.88567 -0.00003 -0.00008 -0.00052 -0.00059 1.88507 A39 1.95310 -0.00005 -0.00004 -0.00114 -0.00127 1.95183 A40 1.92384 0.00045 -0.00063 -0.00179 -0.00242 1.92142 A41 1.94763 -0.00036 0.00041 0.00233 0.00273 1.95037 A42 1.92115 -0.00010 0.00021 0.00298 0.00319 1.92434 A43 1.90543 -0.00002 0.00005 0.00066 0.00071 1.90614 A44 1.88593 -0.00008 -0.00002 -0.00260 -0.00261 1.88332 A45 1.87829 0.00011 -0.00002 -0.00174 -0.00177 1.87651 A46 1.89024 -0.00014 -0.00002 0.01064 0.01062 1.90085 A47 1.85863 0.00012 0.00006 -0.00363 -0.00357 1.85506 A48 1.76073 0.00010 -0.00029 -0.00087 -0.00116 1.75957 A49 1.89230 -0.00006 0.00013 0.00363 0.00376 1.89606 A50 1.89724 -0.00012 -0.00011 0.00748 0.00738 1.90462 A51 2.16345 -0.00013 0.00012 -0.00054 -0.00042 2.16303 A52 1.85070 0.00014 0.00000 -0.00607 -0.00607 1.84463 A53 1.87845 0.00001 0.00062 -0.00849 -0.00787 1.87058 D1 -3.01524 -0.00055 0.00167 0.11129 0.11295 -2.90229 D2 0.89170 -0.00021 0.00153 0.11615 0.11766 1.00936 D3 -1.05282 -0.00009 0.00122 0.11912 0.12037 -0.93245 D4 0.85462 0.00052 -0.00028 0.13425 0.13394 0.98856 D5 -3.05666 0.00025 -0.00011 0.13537 0.13527 -2.92139 D6 -1.06112 0.00021 -0.00001 0.13874 0.13875 -0.92236 D7 2.45552 -0.00031 0.00697 -0.15818 -0.15121 2.30432 D8 0.34957 0.00000 0.00718 -0.16047 -0.15329 0.19628 D9 -1.73433 -0.00042 0.00751 -0.16081 -0.15330 -1.88763 D10 1.42755 -0.00021 0.00136 0.00176 0.00314 1.43068 D11 -2.87001 -0.00004 0.00136 0.00017 0.00150 -2.86851 D12 -0.75858 0.00011 0.00088 -0.00405 -0.00316 -0.76174 D13 -2.87141 -0.00013 -0.00379 -0.03899 -0.04278 -2.91419 D14 1.43222 -0.00008 -0.00357 -0.04561 -0.04919 1.38303 D15 -0.50743 -0.00025 -0.00350 -0.03974 -0.04323 -0.55066 D16 -0.53183 0.00002 0.00019 0.00424 0.00444 -0.52738 D17 1.47189 0.00001 0.00026 0.00497 0.00523 1.47712 D18 -2.67738 0.00004 0.00002 0.00259 0.00261 -2.67476 D19 1.58886 -0.00008 0.00046 0.00336 0.00383 1.59269 D20 -2.69061 -0.00008 0.00053 0.00409 0.00462 -2.68599 D21 -0.55669 -0.00006 0.00029 0.00171 0.00200 -0.55469 D22 -2.54799 0.00011 0.00012 0.00120 0.00134 -2.54666 D23 -0.54428 0.00010 0.00019 0.00194 0.00213 -0.54215 D24 1.58964 0.00012 -0.00005 -0.00045 -0.00050 1.58915 D25 0.32830 -0.00001 0.00105 -0.01667 -0.01560 0.31271 D26 -1.83706 0.00010 0.00090 -0.01637 -0.01546 -1.85252 D27 2.39103 -0.00006 0.00107 -0.01697 -0.01589 2.37514 D28 1.10554 -0.00004 0.00064 -0.01618 -0.01553 1.09000 D29 -1.01473 -0.00008 0.00073 -0.01735 -0.01661 -1.03135 D30 -3.09897 0.00008 0.00036 -0.01864 -0.01827 -3.11724 D31 -3.10841 0.00001 0.00070 -0.01585 -0.01516 -3.12356 D32 1.05450 -0.00003 0.00079 -0.01702 -0.01623 1.03827 D33 -1.02973 0.00013 0.00042 -0.01831 -0.01789 -1.04762 D34 -1.06616 -0.00006 0.00080 -0.01325 -0.01245 -1.07861 D35 3.09675 -0.00011 0.00089 -0.01442 -0.01353 3.08322 D36 1.01252 0.00006 0.00052 -0.01571 -0.01519 0.99733 D37 2.57647 0.00015 -0.00151 0.00548 0.00395 2.58042 D38 0.52343 0.00006 -0.00126 0.00784 0.00656 0.52999 D39 -1.52228 0.00008 -0.00121 0.00793 0.00671 -1.51557 D40 0.54055 0.00008 -0.00161 0.00441 0.00280 0.54335 D41 -1.51249 -0.00002 -0.00135 0.00677 0.00541 -1.50708 D42 2.72498 0.00001 -0.00131 0.00686 0.00557 2.73055 D43 -1.53870 -0.00003 -0.00134 0.00538 0.00403 -1.53467 D44 2.69144 -0.00013 -0.00108 0.00774 0.00664 2.69809 D45 0.64573 -0.00010 -0.00104 0.00782 0.00680 0.65253 D46 1.67773 0.00051 0.00105 -0.01749 -0.01644 1.66129 D47 -2.45381 0.00004 0.00182 -0.01959 -0.01777 -2.47158 D48 -0.43052 0.00028 0.00120 -0.01999 -0.01879 -0.44932 D49 -2.49736 0.00033 0.00114 -0.01539 -0.01425 -2.51161 D50 -0.34571 -0.00014 0.00191 -0.01748 -0.01558 -0.36129 D51 1.67757 0.00011 0.00130 -0.01789 -0.01660 1.66097 D52 -0.44094 0.00018 0.00143 -0.01223 -0.01081 -0.45175 D53 1.71071 -0.00029 0.00219 -0.01433 -0.01214 1.69857 D54 -2.54919 -0.00005 0.00158 -0.01473 -0.01317 -2.56236 D55 1.07166 -0.00012 0.00010 0.02342 0.02351 1.09516 D56 -3.08572 -0.00014 -0.00040 0.02540 0.02499 -3.06073 D57 -1.03740 -0.00001 -0.00042 0.02482 0.02439 -1.01301 D58 -1.04777 0.00011 -0.00051 0.02582 0.02533 -1.02244 D59 1.07804 0.00009 -0.00101 0.02781 0.02681 1.10485 D60 3.12636 0.00022 -0.00103 0.02722 0.02621 -3.13062 D61 -3.10787 -0.00001 0.00003 0.02407 0.02410 -3.08377 D62 -0.98206 -0.00003 -0.00047 0.02606 0.02559 -0.95647 D63 1.06626 0.00010 -0.00049 0.02547 0.02498 1.09124 D64 0.01359 0.00009 -0.00191 0.02169 0.01978 0.03337 D65 2.22281 0.00024 -0.00187 0.01693 0.01505 2.23786 D66 -2.00207 0.00018 -0.00193 0.02140 0.01947 -1.98259 D67 -1.71021 0.00017 0.00283 -0.09714 -0.09432 -1.80453 D68 2.62287 0.00004 0.00293 -0.09529 -0.09236 2.53051 D69 0.26129 0.00019 0.00285 -0.09553 -0.09266 0.16863 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.646977 0.001800 NO RMS Displacement 0.089862 0.001200 NO Predicted change in Energy=-8.115341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.839855 -8.372195 2.306653 2 8 0 1.866073 -7.264340 2.286179 3 8 0 2.486704 -9.769702 2.610066 4 8 0 4.051874 -7.859094 3.285002 5 8 0 7.433095 -6.977161 5.311566 6 6 0 6.385175 -5.388790 2.240355 7 6 0 6.991399 -5.241706 3.634961 8 6 0 6.524826 -6.502704 4.357329 9 6 0 6.424815 -7.522703 3.213471 10 6 0 5.279626 -8.519570 3.323489 11 8 0 6.320330 -6.780833 2.007923 12 6 0 5.006644 -4.757439 2.081108 13 1 0 7.043641 -4.965186 1.484028 14 1 0 8.075898 -5.275706 3.579679 15 1 0 6.711303 -4.336733 4.152371 16 1 0 5.550263 -6.355298 4.804137 17 1 0 7.358098 -8.078761 3.187710 18 1 0 5.357030 -9.233723 2.513262 19 1 0 5.383182 -9.061426 4.260035 20 8 0 3.661697 -8.399415 0.888263 21 1 0 4.073839 -7.555227 0.755438 22 1 0 5.066598 -3.682534 2.243461 23 1 0 4.289183 -5.182157 2.770492 24 1 0 4.630803 -4.923010 1.074434 25 15 0 7.493915 -6.335168 6.817747 26 8 0 8.738443 -6.832863 7.429064 27 8 0 6.216333 -7.079037 7.520548 28 8 0 7.128164 -4.902334 6.736602 29 1 0 5.512195 -6.447186 7.560625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.475132 0.000000 3 O 1.473024 2.601331 0.000000 4 O 1.639948 2.475703 2.560414 0.000000 5 O 5.663344 6.342489 6.289926 4.039483 0.000000 6 C 4.634048 4.893064 5.875981 3.554994 3.612949 7 C 5.366533 5.672674 6.468804 3.951455 2.453141 8 C 4.612947 5.154972 5.480204 3.017478 1.400224 9 C 3.794192 4.659265 4.574037 2.397733 2.390867 10 C 2.647292 3.782057 3.142008 1.394663 3.311933 11 O 3.838669 4.489054 4.898224 2.817706 3.491539 12 C 4.220462 4.023653 5.634950 3.461387 4.609846 13 H 5.473229 5.721605 6.716919 4.535292 4.341632 14 H 6.214900 6.647536 7.237073 4.790980 2.511489 15 H 5.888951 5.960689 7.052878 4.497990 2.972638 16 H 4.201382 4.554089 5.085026 2.610429 2.046767 17 H 4.612687 5.624800 5.188779 3.314941 2.393723 18 H 2.668537 4.014576 2.921543 2.046612 4.151219 19 H 3.280130 4.415391 3.407878 2.041733 3.106770 20 O 1.639511 2.542996 2.494574 2.487678 5.984300 21 H 2.143927 2.702224 3.295836 2.547844 5.690084 22 H 5.191849 4.803594 6.621469 4.422456 5.086073 23 H 3.534408 3.231332 4.931555 2.736243 4.423040 24 H 4.077099 3.820193 5.517766 3.720531 5.479567 25 P 6.794095 7.284990 7.387338 5.162392 1.638425 26 O 7.962536 8.594470 8.422114 6.339585 2.491698 27 O 6.344885 6.808650 6.727751 4.820085 2.523984 28 O 7.074883 7.285255 7.890673 5.488126 2.535472 29 H 6.200909 6.463879 6.685861 4.733601 3.004829 6 7 8 9 10 6 C 0.000000 7 C 1.527766 0.000000 8 C 2.396224 1.526310 0.000000 9 C 2.345659 2.387806 1.535842 0.000000 10 C 3.492450 3.711007 2.585942 1.522270 0.000000 11 O 1.412803 2.338054 2.374633 1.419379 2.415986 12 C 1.524569 2.566754 3.245306 3.307588 3.971354 13 H 1.088599 2.169265 3.299847 3.148780 4.373673 14 H 2.159889 1.086440 2.125109 2.812326 4.290387 15 H 2.206579 1.079418 2.183624 3.333769 4.498096 16 H 2.864297 2.164240 1.082192 2.158216 2.636216 17 H 3.013305 2.895407 2.132207 1.086684 2.129036 18 H 3.989370 4.457081 3.496111 2.134958 1.082808 19 H 4.309450 4.191341 2.803547 2.132595 1.086946 20 O 4.278942 5.348120 4.881541 3.716186 2.926167 21 H 3.498671 4.707036 4.482049 3.401481 2.996458 22 H 2.156377 2.841152 3.814213 4.187191 4.960721 23 H 2.171849 2.837750 3.043025 3.199268 3.524927 24 H 2.157346 3.497182 4.106112 3.814756 4.291207 25 P 4.803901 3.402691 2.649690 3.942591 4.678091 26 O 5.877578 4.469805 3.800613 4.857981 5.627091 27 O 5.546701 4.367414 3.230059 4.334884 4.535180 28 O 4.583112 3.123148 2.930211 4.446739 5.305735 29 H 5.494322 4.364867 3.360001 4.570269 4.722519 11 12 13 14 15 11 O 0.000000 12 C 2.413555 0.000000 13 H 2.023417 2.132843 0.000000 14 H 2.796040 3.454654 2.356636 0.000000 15 H 3.274926 2.715324 2.761423 1.752646 0.000000 16 H 2.931364 3.203679 3.896886 3.007267 2.418144 17 H 2.038008 4.217236 3.563112 2.919930 3.918123 18 H 2.683279 4.510725 4.703657 4.918880 5.338656 19 H 3.339365 4.838781 5.219437 4.695240 4.908994 20 O 3.307835 4.061496 4.856584 6.040401 6.038202 21 H 2.686099 3.233441 4.007353 5.402687 5.371599 22 H 3.350638 1.088749 2.476011 3.657808 2.603261 23 H 2.694965 1.081843 3.047803 3.873338 2.913932 24 H 2.679068 1.087227 2.447720 4.274263 3.761103 25 P 4.970949 5.577768 5.525230 3.456335 3.422055 26 O 5.936224 6.843562 6.457866 4.204934 4.590935 27 O 5.521665 6.036611 6.449216 4.715977 4.371482 28 O 5.151869 5.118150 5.253630 3.317193 2.678046 29 H 5.621112 5.756381 6.439463 4.877794 4.184265 16 17 18 19 20 16 H 0.000000 17 H 2.975136 0.000000 18 H 3.683853 2.406884 0.000000 19 H 2.765337 2.452714 1.755445 0.000000 20 O 4.804078 4.365049 2.492156 3.843256 0.000000 21 H 4.473435 4.120241 2.748431 4.033015 0.948766 22 H 3.732916 5.046721 5.565324 5.753196 5.104828 23 H 2.665014 4.240593 4.197815 4.297011 3.779851 24 H 4.099700 4.675771 4.602160 5.276420 3.613754 25 P 2.798717 4.029360 5.612174 4.292967 7.355664 26 O 4.157259 4.631059 6.431422 5.125136 8.426714 27 O 2.889003 4.590922 5.518513 3.905758 7.228884 28 O 2.887092 4.768353 6.303526 5.145521 7.645197 29 H 2.758282 5.019142 5.767559 4.212456 7.194161 21 22 23 24 25 21 H 0.000000 22 H 4.265857 0.000000 23 H 3.120621 1.769464 0.000000 24 H 2.709342 1.759353 1.749420 0.000000 25 P 7.066616 5.818284 5.289615 6.570940 0.000000 26 O 8.174205 7.092073 6.650041 7.803946 1.473180 27 O 7.112225 6.380107 5.465812 6.979595 1.636914 28 O 7.220877 5.091785 4.885504 6.188488 1.481003 29 H 7.043237 6.009499 5.103081 6.720910 2.119347 26 27 28 29 26 O 0.000000 27 O 2.535747 0.000000 28 O 2.607574 2.486774 0.000000 29 H 3.251882 0.946918 2.382633 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.300392 0.871882 0.287382 2 8 0 3.637696 0.427533 1.652957 3 8 0 3.724568 2.161504 -0.284237 4 8 0 1.674094 0.696761 0.169418 5 8 0 -2.216482 0.154255 -0.772139 6 6 0 0.150870 -2.500544 -0.138824 7 6 0 -1.259956 -1.947557 0.055716 8 6 0 -1.091363 -0.452389 -0.200545 9 6 0 0.062781 -0.417275 -1.213230 10 6 0 1.028116 0.750456 -1.065456 11 8 0 0.755698 -1.649986 -1.091057 12 6 0 0.988517 -2.556107 1.133799 13 1 0 0.120364 -3.499290 -0.570823 14 1 0 -1.926647 -2.339610 -0.707283 15 1 0 -1.695220 -2.158958 1.020598 16 1 0 -0.801783 0.065718 0.704357 17 1 0 -0.374502 -0.373016 -2.207064 18 1 0 1.745507 0.717370 -1.875844 19 1 0 0.465136 1.676144 -1.152665 20 8 0 3.751890 -0.281846 -0.786422 21 1 0 3.329550 -1.099340 -0.555145 22 1 0 0.526865 -3.227035 1.856370 23 1 0 1.104740 -1.577548 1.580227 24 1 0 1.983287 -2.935485 0.913419 25 15 0 -3.487728 0.622774 0.149197 26 8 0 -4.589576 0.913747 -0.784357 27 8 0 -2.919758 2.029641 0.763707 28 8 0 -3.602600 -0.300242 1.301680 29 1 0 -2.665281 1.860767 1.660019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7100001 0.2036454 0.1812698 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1701.9222033877 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.88D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999857 -0.016795 0.000309 -0.002081 Ang= -1.94 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) = -1589.61269755 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 15 -0.001437054 0.001192226 -0.001105034 2 8 0.000000985 -0.001743795 0.000478985 3 8 0.000245295 0.000973501 -0.000001351 4 8 0.000160654 0.001404539 0.001424145 5 8 -0.000133520 0.001614643 -0.000020492 6 6 -0.000099821 0.001112371 0.000494810 7 6 0.001083570 -0.000235182 0.000149544 8 6 0.000027572 -0.001621177 -0.000095888 9 6 -0.000073620 -0.001255533 0.000171798 10 6 0.001715926 -0.001423904 -0.000752368 11 8 -0.001245191 -0.000145617 0.000050772 12 6 0.000213999 0.000892433 -0.000568688 13 1 0.000234646 -0.000784962 -0.000020660 14 1 -0.000424748 -0.000020308 0.000013262 15 1 -0.000440051 0.000601471 0.000137763 16 1 -0.000170937 0.000550857 -0.000375966 17 1 0.000197553 -0.000302669 0.000578787 18 1 0.000287150 -0.000204797 0.000451316 19 1 -0.000068533 0.000706602 0.000046657 20 8 -0.000519503 0.000126511 -0.001910937 21 1 0.000466800 -0.000438014 0.000563670 22 1 -0.000278269 0.000131198 0.000062159 23 1 -0.000169455 -0.000409336 0.000249542 24 1 0.000022260 -0.000238266 0.000356699 25 15 0.005762523 -0.002602067 0.000945792 26 8 -0.005253361 0.002160545 -0.002124187 27 8 -0.000242302 -0.000260154 0.000957070 28 8 0.000383435 0.000492951 0.000239503 29 1 -0.000246002 -0.000274069 -0.000396706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762523 RMS 0.001168304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006049361 RMS 0.000712542 Search for a local minimum. Step number 22 out of a maximum of 161 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 21 22 DE= -1.08D-04 DEPred=-8.12D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 4.6086D+00 1.3800D+00 Trust test= 1.34D+00 RLast= 4.60D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.29232 0.00002 0.00234 0.00423 0.00554 Eigenvalues --- 0.00624 0.00762 0.01483 0.02623 0.03016 Eigenvalues --- 0.03089 0.03242 0.03949 0.04446 0.04664 Eigenvalues --- 0.05123 0.05318 0.05392 0.05711 0.05872 Eigenvalues --- 0.06011 0.06110 0.06781 0.06830 0.07256 Eigenvalues --- 0.07523 0.07928 0.08650 0.11646 0.13187 Eigenvalues --- 0.13695 0.15588 0.15797 0.15940 0.15999 Eigenvalues --- 0.16044 0.16135 0.16450 0.16775 0.17732 Eigenvalues --- 0.17961 0.18212 0.19189 0.20115 0.20879 Eigenvalues --- 0.21929 0.22978 0.23591 0.23622 0.24273 Eigenvalues --- 0.25515 0.25635 0.26420 0.26834 0.27771 Eigenvalues --- 0.28811 0.30362 0.31789 0.33046 0.33833 Eigenvalues --- 0.33945 0.34095 0.34313 0.34628 0.34877 Eigenvalues --- 0.34974 0.35322 0.35864 0.36331 0.40050 Eigenvalues --- 0.40615 0.42248 0.47438 0.48564 0.49237 Eigenvalues --- 0.54119 0.56099 0.60039 0.65210 1.22868 Eigenvalues --- 1.68718 Eigenvalue 2 is 1.54D-05 Eigenvector: D9 D8 D7 D6 D5 1 0.31810 0.31711 0.31580 -0.31507 -0.30695 D4 D3 D2 D1 D67 1 -0.30313 -0.26807 -0.26076 -0.25218 0.20098 Use linear search instead of GDIIS. RFO step: Lambda=-2.92398208D-01 EMin=-2.92323159D-01 I= 1 Eig= -2.92D-01 Dot1= 2.81D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.81D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.08D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15830049 RMS(Int)= 0.00801590 Iteration 2 RMS(Cart)= 0.01356352 RMS(Int)= 0.00186509 Iteration 3 RMS(Cart)= 0.00026165 RMS(Int)= 0.00186090 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00186090 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78760 -0.00132 0.00000 0.05514 0.05514 2.84273 R2 2.78361 -0.00098 0.00000 -0.03382 -0.03382 2.74979 R3 3.09905 0.00206 0.00000 0.15043 0.15043 3.24949 R4 3.09823 0.00114 0.00000 0.04187 0.04187 3.14010 R5 2.63553 0.00169 0.00000 0.06056 0.06056 2.69609 R6 2.64604 -0.00048 0.00000 -0.00227 -0.00227 2.64377 R7 3.09618 -0.00052 0.00000 0.02928 0.02928 3.12546 R8 2.88706 -0.00016 0.00000 -0.03543 -0.03514 2.85192 R9 2.66981 0.00059 0.00000 0.07970 0.07934 2.74915 R10 2.88102 0.00034 0.00000 0.01076 0.01076 2.89178 R11 2.05715 -0.00015 0.00000 -0.02253 -0.02253 2.03462 R12 2.88431 0.00008 0.00000 0.01822 0.01785 2.90216 R13 2.05307 -0.00042 0.00000 -0.00220 -0.00220 2.05087 R14 2.03980 0.00068 0.00000 0.00073 0.00073 2.04053 R15 2.90232 0.00019 0.00000 0.02165 0.02208 2.92440 R16 2.04505 0.00007 0.00000 -0.00590 -0.00590 2.03915 R17 2.87667 -0.00109 0.00000 -0.02343 -0.02343 2.85324 R18 2.68224 0.00002 0.00000 0.04788 0.04788 2.73012 R19 2.05353 0.00031 0.00000 0.03255 0.03255 2.08608 R20 2.04621 -0.00018 0.00000 -0.00228 -0.00228 2.04393 R21 2.05403 -0.00032 0.00000 -0.03619 -0.03619 2.01784 R22 2.05744 0.00012 0.00000 0.01073 0.01073 2.06816 R23 2.04439 0.00043 0.00000 -0.00959 -0.00959 2.03480 R24 2.05456 -0.00030 0.00000 -0.03561 -0.03561 2.01895 R25 1.79291 -0.00027 0.00000 0.00523 0.00523 1.79814 R26 2.78391 -0.00605 0.00000 -0.04318 -0.04318 2.74072 R27 3.09332 0.00086 0.00000 0.03722 0.03722 3.13054 R28 2.79869 0.00037 0.00000 -0.00125 -0.00125 2.79744 R29 1.78941 -0.00002 0.00000 -0.00544 -0.00544 1.78398 A1 2.16170 -0.00083 0.00000 -0.11060 -0.11459 2.04711 A2 1.83504 0.00022 0.00000 0.04406 0.03616 1.87120 A3 1.90855 0.00042 0.00000 -0.00889 -0.01600 1.89255 A4 1.92959 -0.00072 0.00000 -0.13598 -0.14288 1.78671 A5 1.85733 -0.00013 0.00000 0.07172 0.07452 1.93184 A6 1.72221 0.00164 0.00000 0.21340 0.20797 1.93018 A7 2.11636 0.00101 0.00000 0.04800 0.04800 2.16437 A8 2.11506 0.00083 0.00000 0.07544 0.07544 2.19050 A9 1.83719 0.00013 0.00000 -0.03242 -0.03264 1.80455 A10 1.99794 -0.00018 0.00000 0.00561 0.00621 2.00415 A11 1.93557 -0.00001 0.00000 0.01910 0.01820 1.95377 A12 1.92767 0.00001 0.00000 0.03617 0.03586 1.96353 A13 1.87221 -0.00032 0.00000 -0.03824 -0.03781 1.83440 A14 1.88938 0.00035 0.00000 0.00641 0.00631 1.89569 A15 1.80410 -0.00038 0.00000 0.00024 -0.00024 1.80385 A16 1.92478 0.00029 0.00000 0.01488 0.01556 1.94033 A17 1.99908 -0.00022 0.00000 -0.02004 -0.02043 1.97865 A18 1.87902 0.00001 0.00000 -0.01122 -0.01157 1.86745 A19 1.96760 0.00028 0.00000 0.00028 0.00080 1.96840 A20 1.88562 0.00001 0.00000 0.01557 0.01557 1.90120 A21 1.98689 -0.00057 0.00000 -0.03597 -0.03527 1.95162 A22 1.90155 0.00008 0.00000 -0.02129 -0.02132 1.88023 A23 1.92723 0.00049 0.00000 0.03430 0.03375 1.96098 A24 1.78862 0.00051 0.00000 0.04284 0.04275 1.83137 A25 1.93709 -0.00046 0.00000 -0.03152 -0.03237 1.90471 A26 1.91699 -0.00003 0.00000 0.01272 0.01363 1.93062 A27 2.01537 0.00110 0.00000 0.09618 0.09564 2.11101 A28 1.86528 -0.00046 0.00000 -0.07273 -0.07187 1.79341 A29 1.87713 -0.00035 0.00000 -0.02337 -0.02270 1.85443 A30 1.92653 -0.00087 0.00000 -0.01978 -0.01743 1.90910 A31 1.88885 -0.00009 0.00000 -0.02980 -0.02969 1.85916 A32 1.88656 0.00068 0.00000 0.04940 0.04786 1.93441 A33 1.92852 -0.00133 0.00000 0.03546 0.03521 1.96373 A34 1.93330 0.00073 0.00000 -0.00370 -0.00456 1.92874 A35 1.92168 0.00026 0.00000 -0.03859 -0.03846 1.88323 A36 1.90080 0.00006 0.00000 0.01827 0.01791 1.91871 A37 1.89342 0.00033 0.00000 -0.01135 -0.01101 1.88241 A38 1.88507 -0.00003 0.00000 -0.00056 -0.00065 1.88442 A39 1.95183 0.00009 0.00000 0.04123 0.04053 1.99236 A40 1.92142 0.00055 0.00000 -0.03898 -0.03878 1.88264 A41 1.95037 -0.00044 0.00000 0.02045 0.02053 1.97090 A42 1.92434 -0.00010 0.00000 0.01732 0.01744 1.94178 A43 1.90614 -0.00002 0.00000 0.00629 0.00645 1.91259 A44 1.88332 -0.00001 0.00000 0.03931 0.03954 1.92286 A45 1.87651 0.00003 0.00000 -0.04342 -0.04341 1.83310 A46 1.90085 -0.00030 0.00000 -0.00863 -0.00863 1.89222 A47 1.85506 0.00061 0.00000 0.07576 0.07435 1.92941 A48 1.75957 -0.00015 0.00000 -0.07274 -0.07198 1.68759 A49 1.89606 0.00016 0.00000 0.03538 0.03557 1.93163 A50 1.90462 -0.00052 0.00000 -0.05276 -0.05146 1.85316 A51 2.16303 -0.00048 0.00000 -0.05762 -0.05852 2.10451 A52 1.84463 0.00042 0.00000 0.06371 0.06456 1.90919 A53 1.87058 0.00028 0.00000 0.05776 0.05776 1.92834 D1 -2.90229 -0.00157 0.00000 -0.18893 -0.18988 -3.09218 D2 1.00936 -0.00008 0.00000 0.02644 0.01724 1.02660 D3 -0.93245 -0.00047 0.00000 -0.10975 -0.09960 -1.03205 D4 0.98856 0.00109 0.00000 0.07052 0.07353 1.06210 D5 -2.92139 0.00022 0.00000 -0.02439 -0.03116 -2.95255 D6 -0.92236 0.00003 0.00000 -0.06633 -0.06257 -0.98493 D7 2.30432 -0.00068 0.00000 -0.10023 -0.10008 2.20424 D8 0.19628 -0.00036 0.00000 -0.14430 -0.14410 0.05218 D9 -1.88763 -0.00096 0.00000 -0.11649 -0.11684 -2.00447 D10 1.43068 -0.00037 0.00000 -0.01262 -0.01327 1.41741 D11 -2.86851 -0.00002 0.00000 0.00625 0.00627 -2.86224 D12 -0.76174 0.00030 0.00000 0.02967 0.03031 -0.73143 D13 -2.91419 -0.00023 0.00000 0.01557 0.01349 -2.90070 D14 1.38303 0.00019 0.00000 0.07712 0.07794 1.46097 D15 -0.55066 -0.00027 0.00000 0.02639 0.02765 -0.52302 D16 -0.52738 -0.00003 0.00000 -0.02135 -0.02063 -0.54801 D17 1.47712 -0.00008 0.00000 -0.02770 -0.02735 1.44977 D18 -2.67476 0.00000 0.00000 -0.01023 -0.00985 -2.68461 D19 1.59269 -0.00004 0.00000 0.00455 0.00487 1.59756 D20 -2.68599 -0.00009 0.00000 -0.00181 -0.00185 -2.68784 D21 -0.55469 -0.00001 0.00000 0.01566 0.01565 -0.53903 D22 -2.54666 0.00028 0.00000 0.03231 0.03298 -2.51368 D23 -0.54215 0.00023 0.00000 0.02596 0.02626 -0.51589 D24 1.58915 0.00032 0.00000 0.04343 0.04377 1.63291 D25 0.31271 0.00006 0.00000 0.02339 0.02375 0.33645 D26 -1.85252 0.00019 0.00000 0.01611 0.01670 -1.83582 D27 2.37514 -0.00004 0.00000 0.01099 0.01251 2.38765 D28 1.09000 -0.00003 0.00000 0.00995 0.00987 1.09988 D29 -1.03135 -0.00008 0.00000 0.01517 0.01511 -1.01624 D30 -3.11724 0.00023 0.00000 0.04491 0.04475 -3.07249 D31 -3.12356 0.00002 0.00000 -0.00195 -0.00201 -3.12558 D32 1.03827 -0.00003 0.00000 0.00327 0.00322 1.04149 D33 -1.04762 0.00028 0.00000 0.03302 0.03287 -1.01476 D34 -1.07861 -0.00016 0.00000 -0.02397 -0.02376 -1.10237 D35 3.08322 -0.00022 0.00000 -0.01875 -0.01853 3.06470 D36 0.99733 0.00010 0.00000 0.01099 0.01112 1.00845 D37 2.58042 0.00036 0.00000 0.02976 0.02988 2.61030 D38 0.52999 0.00023 0.00000 0.04615 0.04696 0.57695 D39 -1.51557 0.00019 0.00000 0.02209 0.02310 -1.49247 D40 0.54335 0.00020 0.00000 0.01758 0.01733 0.56068 D41 -1.50708 0.00007 0.00000 0.03397 0.03441 -1.47267 D42 2.73055 0.00004 0.00000 0.00991 0.01055 2.74110 D43 -1.53467 0.00001 0.00000 0.00551 0.00520 -1.52946 D44 2.69809 -0.00012 0.00000 0.02190 0.02228 2.72037 D45 0.65253 -0.00016 0.00000 -0.00216 -0.00158 0.65095 D46 1.66129 0.00089 0.00000 0.03351 0.03425 1.69554 D47 -2.47158 0.00015 0.00000 0.01686 0.01634 -2.45524 D48 -0.44932 0.00054 0.00000 0.02634 0.02696 -0.42236 D49 -2.51161 0.00053 0.00000 0.00494 0.00582 -2.50579 D50 -0.36129 -0.00021 0.00000 -0.01171 -0.01210 -0.37339 D51 1.66097 0.00018 0.00000 -0.00223 -0.00148 1.65949 D52 -0.45175 0.00025 0.00000 -0.00317 -0.00219 -0.45394 D53 1.69857 -0.00049 0.00000 -0.01981 -0.02010 1.67846 D54 -2.56236 -0.00010 0.00000 -0.01034 -0.00948 -2.57184 D55 1.09516 -0.00026 0.00000 -0.01082 -0.01093 1.08423 D56 -3.06073 -0.00015 0.00000 0.01906 0.01942 -3.04131 D57 -1.01301 0.00003 0.00000 0.02216 0.02229 -0.99072 D58 -1.02244 0.00023 0.00000 0.03124 0.03077 -0.99168 D59 1.10485 0.00034 0.00000 0.06112 0.06112 1.16597 D60 -3.13062 0.00052 0.00000 0.06422 0.06398 -3.06663 D61 -3.08377 -0.00004 0.00000 0.00055 0.00043 -3.08334 D62 -0.95647 0.00006 0.00000 0.03044 0.03079 -0.92569 D63 1.09124 0.00025 0.00000 0.03354 0.03365 1.12489 D64 0.03337 0.00009 0.00000 -0.00773 -0.00772 0.02565 D65 2.23786 0.00058 0.00000 0.04981 0.05134 2.28920 D66 -1.98259 0.00039 0.00000 0.03196 0.03340 -1.94920 D67 -1.80453 0.00036 0.00000 0.03042 0.03209 -1.77244 D68 2.53051 -0.00008 0.00000 -0.00314 -0.00426 2.52625 D69 0.16863 0.00061 0.00000 0.06167 0.06112 0.22975 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.686563 0.001800 NO RMS Displacement 0.162521 0.001200 NO Predicted change in Energy=-5.502774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.816653 -8.458807 2.077931 2 8 0 1.640231 -7.532343 2.221601 3 8 0 2.604975 -9.861305 2.402859 4 8 0 3.985175 -7.982340 3.246009 5 8 0 7.421503 -6.889696 5.365451 6 6 0 6.399133 -5.392831 2.262833 7 6 0 7.021942 -5.235539 3.628470 8 6 0 6.507648 -6.462137 4.396262 9 6 0 6.392486 -7.579408 3.331706 10 6 0 5.269826 -8.587751 3.382562 11 8 0 6.313148 -6.835440 2.095816 12 6 0 5.044773 -4.701591 2.090760 13 1 0 7.057645 -5.058472 1.479381 14 1 0 8.102586 -5.322499 3.578833 15 1 0 6.767275 -4.303499 4.110571 16 1 0 5.539656 -6.236213 4.816197 17 1 0 7.333420 -8.154297 3.384190 18 1 0 5.416407 -9.341531 2.620857 19 1 0 5.305846 -9.070049 4.334549 20 8 0 3.427474 -8.298055 0.540988 21 1 0 3.710525 -7.397332 0.422684 22 1 0 5.199011 -3.625190 2.214608 23 1 0 4.306576 -5.043902 2.795967 24 1 0 4.625206 -4.905466 1.129595 25 15 0 7.602937 -6.230909 6.871617 26 8 0 8.834424 -6.691567 7.483733 27 8 0 6.380041 -7.077446 7.601183 28 8 0 7.262409 -4.790344 6.856456 29 1 0 5.612067 -6.536041 7.692330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.504309 0.000000 3 O 1.455125 2.527380 0.000000 4 O 1.719555 2.598205 2.479186 0.000000 5 O 5.871502 6.612102 6.387985 4.182614 0.000000 6 C 4.718957 5.217888 5.863659 3.674150 3.593339 7 C 5.520695 6.018089 6.512252 4.112559 2.431664 8 C 4.794245 5.437484 5.546066 3.161798 1.399023 9 C 3.889970 4.880417 4.518301 2.442303 2.381323 10 C 2.781500 3.954197 3.111782 1.426709 3.383039 11 O 3.855012 4.726272 4.795903 2.838623 3.452812 12 C 4.368221 4.429580 5.716001 3.636023 4.600028 13 H 5.468688 6.001608 6.614098 4.594567 4.311301 14 H 6.326944 6.963298 7.225469 4.913105 2.472243 15 H 6.083224 6.346669 7.150541 4.692698 2.948077 16 H 4.455644 4.859772 5.251461 2.816178 2.066415 17 H 4.711711 5.843872 5.122019 3.355504 2.352099 18 H 2.798695 4.206195 2.867375 2.070421 4.191026 19 H 3.414970 4.501757 3.413534 2.027856 3.208224 20 O 1.661667 2.570021 2.566480 2.779900 6.419594 21 H 2.159995 2.745988 3.348805 2.896348 6.201613 22 H 5.390562 5.284960 6.756744 4.639174 5.052156 23 H 3.794340 3.692103 5.124192 2.990025 4.439818 24 H 4.098345 4.123473 5.501170 3.788931 5.449672 25 P 7.131021 7.672694 7.624251 5.413017 1.653921 26 O 8.280060 8.952840 8.641097 6.568075 2.553961 27 O 6.716561 7.184193 7.001683 5.051906 2.473537 28 O 7.487099 7.785198 8.200052 5.827901 2.579861 29 H 6.559942 6.833518 6.933865 4.950589 2.968753 6 7 8 9 10 6 C 0.000000 7 C 1.509171 0.000000 8 C 2.388872 1.535756 0.000000 9 C 2.433855 2.444996 1.547526 0.000000 10 C 3.568843 3.790476 2.660456 1.509870 0.000000 11 O 1.454788 2.326177 2.338640 1.444716 2.411396 12 C 1.530265 2.561025 3.248825 3.411466 4.101419 13 H 1.076676 2.156667 3.283439 3.198228 4.390240 14 H 2.153731 1.085273 2.123863 2.842385 4.327231 15 H 2.176306 1.079804 2.192885 3.388020 4.596430 16 H 2.823058 2.146908 1.079071 2.176053 2.767281 17 H 3.123464 2.945478 2.137662 1.103907 2.108627 18 H 4.084870 4.522411 3.554403 2.136145 1.081603 19 H 4.359955 4.259929 2.872166 2.099641 1.067795 20 O 4.498425 5.641963 5.265093 4.134713 3.398930 21 H 3.825282 5.090766 4.948516 3.960867 3.550971 22 H 2.137094 2.813416 3.810566 4.278799 5.098641 23 H 2.187413 2.846577 3.068722 3.326684 3.718979 24 H 2.160688 3.478171 4.078962 3.888770 4.364701 25 P 4.836570 3.441848 2.716709 3.976759 4.813690 26 O 5.905519 4.502017 3.872854 4.898026 5.755126 27 O 5.597880 4.425732 3.265946 4.298902 4.616314 28 O 4.712707 3.267402 3.068731 4.578155 5.518933 29 H 5.604091 4.493775 3.416371 4.551122 4.785472 11 12 13 14 15 11 O 0.000000 12 C 2.482360 0.000000 13 H 2.022841 2.133729 0.000000 14 H 2.773160 3.456893 2.359939 0.000000 15 H 3.267444 2.684236 2.752718 1.761864 0.000000 16 H 2.890992 3.166698 3.850416 2.989073 2.395901 17 H 2.107189 4.339591 3.645337 2.940848 3.959394 18 H 2.712988 4.684887 4.726651 4.928072 5.424561 19 H 3.319647 4.917944 5.226235 4.736770 4.990585 20 O 3.589408 4.236980 4.955161 6.319740 6.312897 21 H 3.144637 3.439435 4.217830 5.792790 5.702283 22 H 3.400164 1.094425 2.459548 3.629424 2.552298 23 H 2.779596 1.076768 3.049917 3.885897 2.886420 24 H 2.739988 1.068382 2.462219 4.273741 3.719817 25 P 4.983702 5.633792 5.545103 3.452142 3.469384 26 O 5.950393 6.885174 6.471181 4.202163 4.621061 27 O 5.511089 6.147551 6.481655 4.714477 4.475389 28 O 5.267561 5.257152 5.387648 3.425186 2.832325 29 H 5.648196 5.921539 6.547797 4.959459 4.375815 16 17 18 19 20 16 H 0.000000 17 H 2.991201 0.000000 18 H 3.804958 2.380575 0.000000 19 H 2.883969 2.419264 1.738581 0.000000 20 O 5.195181 4.833309 3.061136 4.302947 0.000000 21 H 4.898660 4.740135 3.394394 4.543756 0.951533 22 H 3.701586 5.141638 5.734881 5.843975 5.270200 23 H 2.650174 4.379766 4.442072 4.424436 4.055521 24 H 4.024691 4.792967 4.746424 5.298938 3.645638 25 P 2.912373 3.991768 5.703143 4.446803 7.860308 26 O 4.263636 4.604221 6.507896 5.293902 8.945257 27 O 3.028212 4.455510 5.555026 3.974325 7.749444 28 O 3.036622 4.835065 6.485470 5.338916 8.178991 29 H 2.892626 4.913439 5.799042 4.217779 7.682371 21 22 23 24 25 21 H 0.000000 22 H 4.433468 0.000000 23 H 3.395052 1.774025 0.000000 24 H 2.746955 1.773588 1.702200 0.000000 25 P 7.622346 5.852894 5.374562 6.602614 0.000000 26 O 8.752763 7.098068 6.722452 7.828330 1.450327 27 O 7.665474 6.506004 5.614683 7.048290 1.656613 28 O 7.797800 5.211712 5.028799 6.305952 1.480344 29 H 7.563428 6.216840 5.282534 6.833898 2.174912 26 27 28 29 26 O 0.000000 27 O 2.487306 0.000000 28 O 2.545457 2.562035 0.000000 29 H 3.232844 0.944040 2.543575 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.492068 0.778239 0.249874 2 8 0 3.882296 0.579097 1.688974 3 8 0 3.826256 2.055765 -0.361383 4 8 0 1.773789 0.776447 0.183677 5 8 0 -2.272392 0.184550 -0.695147 6 6 0 0.101277 -2.470387 -0.216517 7 6 0 -1.301780 -1.944995 -0.034890 8 6 0 -1.130479 -0.424250 -0.163488 9 6 0 0.020338 -0.237294 -1.181087 10 6 0 1.021624 0.881847 -1.024063 11 8 0 0.707217 -1.506932 -1.122609 12 6 0 0.897861 -2.636919 1.079413 13 1 0 0.114884 -3.405036 -0.750817 14 1 0 -1.947164 -2.261436 -0.848009 15 1 0 -1.750586 -2.237391 0.902689 16 1 0 -0.857762 -0.016541 0.797654 17 1 0 -0.458031 -0.094689 -2.165687 18 1 0 1.681726 0.908914 -1.880450 19 1 0 0.481636 1.802587 -0.995127 20 8 0 4.112566 -0.479247 -0.641668 21 1 0 3.739041 -1.291599 -0.316125 22 1 0 0.387423 -3.385325 1.693504 23 1 0 0.993072 -1.718944 1.634109 24 1 0 1.901105 -2.945694 0.880421 25 15 0 -3.635502 0.577700 0.155041 26 8 0 -4.726882 0.888387 -0.748182 27 8 0 -3.088953 2.029912 0.735328 28 8 0 -3.835592 -0.358714 1.283983 29 1 0 -2.813316 1.943920 1.634127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7262326 0.1865227 0.1675486 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1667.7231238901 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.95D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999962 -0.008279 0.000897 0.002526 Ang= -1.00 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) = -1589.57895649 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0018 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 15 -0.035438671 0.024236148 0.044176931 2 8 0.040508546 -0.002507904 -0.009550165 3 8 0.007444752 -0.034095157 -0.016481070 4 8 0.003122972 0.007732052 -0.037827207 5 8 0.009987091 0.005126582 0.010223498 6 6 -0.004569656 -0.033930106 -0.000370101 7 6 -0.000962857 -0.005512685 0.004212151 8 6 0.003522609 -0.004110538 0.007986431 9 6 0.012312015 0.030101070 -0.016958643 10 6 -0.030754199 0.012358150 -0.008063462 11 8 -0.001163064 0.007132684 -0.001397780 12 6 0.009584200 -0.000358445 0.010169103 13 1 0.003585594 0.003466666 -0.004804695 14 1 -0.000349912 0.001535482 -0.001040458 15 1 0.001248741 -0.000192654 0.003646638 16 1 -0.002870000 -0.002813414 0.004708236 17 1 -0.007423341 0.008886963 -0.005962937 18 1 0.001937512 0.000396107 -0.001916803 19 1 0.000181457 -0.007555068 0.011442576 20 8 0.010571228 0.003909993 0.028667617 21 1 -0.001336442 -0.002589317 -0.000667441 22 1 -0.004236914 -0.003596786 -0.002791336 23 1 0.000147476 -0.001325327 0.007518816 24 1 -0.001217795 0.000837171 -0.014452558 25 15 -0.032752661 -0.000384092 -0.000662696 26 8 0.026076334 -0.013840691 -0.001309230 27 8 0.003236574 0.007676551 0.000626006 28 8 -0.008879360 -0.003884138 -0.007540234 29 1 -0.001512230 0.003300704 -0.001581186 ------------------------------------------------------------------- Cartesian Forces: Max 0.044176931 RMS 0.013873550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055768584 RMS 0.011274349 Search for a local minimum. Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 22 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00234 0.00426 0.00552 0.00629 Eigenvalues --- 0.00767 0.01484 0.02473 0.03037 0.03088 Eigenvalues --- 0.03192 0.03738 0.04202 0.04290 0.04968 Eigenvalues --- 0.05212 0.05415 0.05657 0.05773 0.05912 Eigenvalues --- 0.05949 0.06705 0.06757 0.07048 0.07689 Eigenvalues --- 0.08166 0.08543 0.11880 0.13219 0.13391 Eigenvalues --- 0.14840 0.15460 0.15784 0.15981 0.16053 Eigenvalues --- 0.16189 0.16339 0.16703 0.17030 0.17672 Eigenvalues --- 0.18518 0.18928 0.20277 0.20635 0.22057 Eigenvalues --- 0.22648 0.23474 0.23606 0.24086 0.24340 Eigenvalues --- 0.25527 0.25844 0.26542 0.26894 0.28013 Eigenvalues --- 0.28809 0.30394 0.32940 0.33819 0.33836 Eigenvalues --- 0.33973 0.34277 0.34624 0.34817 0.34912 Eigenvalues --- 0.35063 0.35374 0.36050 0.38025 0.40212 Eigenvalues --- 0.41269 0.42809 0.47666 0.48736 0.49494 Eigenvalues --- 0.54304 0.56757 0.60313 0.65288 1.23823 Eigenvalues --- 1.69332 RFO step: Lambda=-3.46858626D-04 EMin= 1.64284752D-05 Quartic linear search produced a step of -0.96589. Iteration 1 RMS(Cart)= 0.22373003 RMS(Int)= 0.02908589 Iteration 2 RMS(Cart)= 0.08040421 RMS(Int)= 0.00434713 Iteration 3 RMS(Cart)= 0.00600498 RMS(Int)= 0.00026149 Iteration 4 RMS(Cart)= 0.00004416 RMS(Int)= 0.00025907 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84273 -0.03414 -0.05326 0.00077 -0.05249 2.79024 R2 2.74979 0.02810 0.03267 0.00305 0.03572 2.78551 R3 3.24949 -0.04307 -0.14530 0.00935 -0.13595 3.11353 R4 3.14010 -0.02238 -0.04044 -0.00566 -0.04610 3.09400 R5 2.69609 -0.02460 -0.05849 -0.00577 -0.06426 2.63182 R6 2.64377 -0.00207 0.00219 0.00100 0.00319 2.64696 R7 3.12546 -0.01389 -0.02828 -0.00360 -0.03188 3.09358 R8 2.85192 0.00865 0.03394 0.00219 0.03601 2.88793 R9 2.74915 -0.02620 -0.07663 0.00666 -0.07001 2.67914 R10 2.89178 -0.00584 -0.01040 -0.00106 -0.01145 2.88033 R11 2.03462 0.00677 0.02176 0.00006 0.02182 2.05645 R12 2.90216 -0.00716 -0.01724 -0.00158 -0.01894 2.88322 R13 2.05087 -0.00042 0.00213 0.00008 0.00221 2.05307 R14 2.04053 0.00117 -0.00070 -0.00056 -0.00126 2.03927 R15 2.92440 -0.00873 -0.02133 -0.00314 -0.02432 2.90008 R16 2.03915 0.00382 0.00570 0.00013 0.00583 2.04498 R17 2.85324 0.00187 0.02263 0.00426 0.02689 2.88013 R18 2.73012 -0.01346 -0.04625 0.00445 -0.04165 2.68846 R19 2.08608 -0.01124 -0.03144 -0.00095 -0.03238 2.05370 R20 2.04393 0.00134 0.00220 -0.00040 0.00180 2.04573 R21 2.01784 0.01362 0.03495 0.00046 0.03542 2.05326 R22 2.06816 -0.00445 -0.01036 0.00004 -0.01032 2.05784 R23 2.03480 0.00524 0.00926 -0.00062 0.00864 2.04344 R24 2.01895 0.01332 0.03440 -0.00048 0.03392 2.05287 R25 1.79814 -0.00277 -0.00505 0.00338 -0.00168 1.79646 R26 2.74072 0.02599 0.04171 0.00300 0.04471 2.78543 R27 3.13054 -0.00730 -0.03595 0.00143 -0.03453 3.09602 R28 2.79744 -0.00166 0.00120 0.00062 0.00182 2.79927 R29 1.78398 0.00297 0.00525 -0.00031 0.00494 1.78892 A1 2.04711 0.02760 0.11068 -0.01168 0.09955 2.14666 A2 1.87120 -0.00023 -0.03492 -0.00748 -0.04097 1.83023 A3 1.89255 0.00262 0.01546 0.01826 0.03362 1.92616 A4 1.78671 0.03785 0.13801 0.00817 0.14673 1.93343 A5 1.93184 -0.01655 -0.07198 0.00023 -0.07137 1.86048 A6 1.93018 -0.05577 -0.20088 -0.00953 -0.20986 1.72032 A7 2.16437 -0.02120 -0.04636 0.01901 -0.02736 2.13701 A8 2.19050 -0.01646 -0.07287 -0.00554 -0.07841 2.11210 A9 1.80455 0.00712 0.03152 0.00228 0.03355 1.83810 A10 2.00415 -0.00234 -0.00600 -0.00034 -0.00590 1.99826 A11 1.95377 -0.00002 -0.01758 -0.00333 -0.02118 1.93259 A12 1.96353 -0.00638 -0.03463 -0.00169 -0.03644 1.92708 A13 1.83440 -0.00025 0.03652 0.00301 0.03982 1.87422 A14 1.89569 0.00197 -0.00610 0.00034 -0.00586 1.88983 A15 1.80385 -0.00115 0.00024 0.00302 0.00316 1.80701 A16 1.94033 -0.00286 -0.01503 0.00342 -0.01171 1.92863 A17 1.97865 0.00478 0.01973 -0.00445 0.01533 1.99398 A18 1.86745 0.00360 0.01118 0.00019 0.01120 1.87865 A19 1.96840 -0.00357 -0.00077 0.00324 0.00270 1.97110 A20 1.90120 -0.00090 -0.01504 -0.00465 -0.01973 1.88147 A21 1.95162 0.00242 0.03407 0.00539 0.03921 1.99083 A22 1.88023 0.00951 0.02059 -0.00582 0.01499 1.89522 A23 1.96098 -0.00590 -0.03260 -0.00438 -0.03733 1.92365 A24 1.83137 -0.01241 -0.04129 -0.00088 -0.04228 1.78910 A25 1.90471 0.00635 0.03127 0.00716 0.03865 1.94336 A26 1.93062 -0.00039 -0.01317 -0.00147 -0.01461 1.91601 A27 2.11101 -0.01781 -0.09238 -0.00649 -0.09874 2.01227 A28 1.79341 0.01736 0.06942 0.00090 0.07015 1.86355 A29 1.85443 0.00145 0.02192 0.00036 0.02263 1.87707 A30 1.90910 -0.00346 0.01684 -0.00176 0.01492 1.92402 A31 1.85916 0.00840 0.02868 0.00803 0.03676 1.89592 A32 1.93441 -0.00629 -0.04623 -0.00129 -0.04741 1.88700 A33 1.96373 -0.00596 -0.03401 -0.00293 -0.03690 1.92683 A34 1.92874 0.00328 0.00441 0.00227 0.00671 1.93546 A35 1.88323 0.00151 0.03715 0.00015 0.03730 1.92052 A36 1.91871 -0.00187 -0.01730 0.00176 -0.01550 1.90321 A37 1.88241 0.00371 0.01063 -0.00019 0.01046 1.89287 A38 1.88442 -0.00039 0.00063 -0.00112 -0.00051 1.88391 A39 1.99236 -0.00956 -0.03915 -0.00148 -0.04103 1.95133 A40 1.88264 0.00610 0.03745 -0.00423 0.03315 1.91579 A41 1.97090 -0.00549 -0.01983 0.00378 -0.01608 1.95482 A42 1.94178 -0.00239 -0.01685 0.00684 -0.01003 1.93175 A43 1.91259 -0.00083 -0.00623 0.00196 -0.00434 1.90825 A44 1.92286 -0.00327 -0.03819 -0.00346 -0.04173 1.88113 A45 1.83310 0.00560 0.04193 -0.00493 0.03702 1.87013 A46 1.89222 0.00142 0.00833 0.02000 0.02833 1.92056 A47 1.92941 -0.01747 -0.07182 -0.00482 -0.07669 1.85272 A48 1.68759 0.01938 0.06952 -0.00383 0.06561 1.75320 A49 1.93163 -0.01235 -0.03436 0.00775 -0.02657 1.90506 A50 1.85316 0.01049 0.04970 0.01256 0.06232 1.91548 A51 2.10451 0.01324 0.05652 -0.00244 0.05429 2.15880 A52 1.90919 -0.01061 -0.06236 -0.00958 -0.07200 1.83720 A53 1.92834 -0.00439 -0.05579 -0.01201 -0.06780 1.86054 D1 -3.09218 0.02681 0.18341 0.19974 0.38234 -2.70984 D2 1.02660 -0.02454 -0.01665 0.21245 0.19591 1.22251 D3 -1.03205 -0.00091 0.09621 0.21202 0.30893 -0.72313 D4 1.06210 -0.01916 -0.07102 0.26812 0.19600 1.25810 D5 -2.95255 0.00649 0.03010 0.26713 0.29736 -2.65519 D6 -0.98493 0.01128 0.06043 0.27174 0.33314 -0.65179 D7 2.20424 -0.00284 0.09666 -0.28253 -0.18587 2.01837 D8 0.05218 0.00145 0.13918 -0.28439 -0.14517 -0.09299 D9 -2.00447 -0.00082 0.11286 -0.28442 -0.17160 -2.17607 D10 1.41741 0.00436 0.01282 0.00304 0.01591 1.43332 D11 -2.86224 -0.00368 -0.00605 0.00146 -0.00483 -2.86707 D12 -0.73143 -0.00140 -0.02928 -0.00716 -0.03625 -0.76768 D13 -2.90070 0.00835 -0.01303 -0.10058 -0.11357 -3.01427 D14 1.46097 -0.00717 -0.07528 -0.11143 -0.18656 1.27441 D15 -0.52302 -0.00077 -0.02670 -0.10132 -0.12822 -0.65124 D16 -0.54801 -0.00017 0.01993 0.01610 0.03641 -0.51160 D17 1.44977 0.00214 0.02642 0.01943 0.04590 1.49567 D18 -2.68461 0.00231 0.00951 0.01261 0.02221 -2.66240 D19 1.59756 -0.00447 -0.00470 0.01541 0.01100 1.60856 D20 -2.68784 -0.00217 0.00179 0.01874 0.02049 -2.66735 D21 -0.53903 -0.00199 -0.01512 0.01192 -0.00320 -0.54223 D22 -2.51368 -0.00368 -0.03186 0.01281 -0.01862 -2.53230 D23 -0.51589 -0.00138 -0.02537 0.01614 -0.00913 -0.52502 D24 1.63291 -0.00121 -0.04227 0.00932 -0.03282 1.60009 D25 0.33645 -0.00391 -0.02294 -0.03362 -0.05589 0.28056 D26 -1.83582 -0.00213 -0.01613 -0.03376 -0.04945 -1.88528 D27 2.38765 -0.00099 -0.01208 -0.03512 -0.04666 2.34098 D28 1.09988 -0.00059 -0.00954 -0.02353 -0.03304 1.06684 D29 -1.01624 -0.00028 -0.01459 -0.02546 -0.04005 -1.05629 D30 -3.07249 -0.00213 -0.04323 -0.02637 -0.06955 3.14115 D31 -3.12558 0.00235 0.00194 -0.02204 -0.02020 3.13741 D32 1.04149 0.00266 -0.00311 -0.02397 -0.02720 1.01429 D33 -1.01476 0.00081 -0.03175 -0.02488 -0.05670 -1.07146 D34 -1.10237 -0.00040 0.02295 -0.01911 0.00391 -1.09846 D35 3.06470 -0.00009 0.01790 -0.02104 -0.00309 3.06160 D36 1.00845 -0.00195 -0.01074 -0.02195 -0.03259 0.97585 D37 2.61030 -0.00075 -0.02886 -0.00085 -0.03002 2.58028 D38 0.57695 -0.00603 -0.04536 0.00387 -0.04172 0.53523 D39 -1.49247 -0.00199 -0.02231 0.00254 -0.01980 -1.51227 D40 0.56068 0.00149 -0.01674 -0.00621 -0.02307 0.53761 D41 -1.47267 -0.00380 -0.03324 -0.00148 -0.03477 -1.50744 D42 2.74110 0.00024 -0.01019 -0.00282 -0.01285 2.72824 D43 -1.52946 0.00235 -0.00503 -0.00251 -0.00764 -1.53710 D44 2.72037 -0.00294 -0.02152 0.00222 -0.01934 2.70103 D45 0.65095 0.00110 0.00152 0.00088 0.00258 0.65353 D46 1.69554 -0.00142 -0.03308 -0.01890 -0.05195 1.64359 D47 -2.45524 -0.00275 -0.01578 -0.02467 -0.04067 -2.49592 D48 -0.42236 -0.00157 -0.02604 -0.02557 -0.05167 -0.47403 D49 -2.50579 -0.00042 -0.00562 -0.01594 -0.02165 -2.52743 D50 -0.37339 -0.00174 0.01169 -0.02171 -0.01037 -0.38376 D51 1.65949 -0.00057 0.00143 -0.02261 -0.02136 1.63813 D52 -0.45394 -0.00013 0.00211 -0.00872 -0.00659 -0.46053 D53 1.67846 -0.00145 0.01942 -0.01449 0.00469 1.68315 D54 -2.57184 -0.00028 0.00916 -0.01540 -0.00630 -2.57814 D55 1.08423 0.00410 0.01056 0.03928 0.04993 1.13417 D56 -3.04131 0.00273 -0.01876 0.04144 0.02276 -3.01855 D57 -0.99072 0.00337 -0.02153 0.04096 0.01952 -0.97120 D58 -0.99168 -0.00370 -0.02972 0.04436 0.01470 -0.97698 D59 1.16597 -0.00507 -0.05903 0.04652 -0.01248 1.15349 D60 -3.06663 -0.00443 -0.06180 0.04604 -0.01572 -3.08235 D61 -3.08334 0.00083 -0.00042 0.04224 0.04170 -3.04163 D62 -0.92569 -0.00054 -0.02974 0.04440 0.01453 -0.91116 D63 1.12489 0.00011 -0.03251 0.04392 0.01129 1.13618 D64 0.02565 0.00354 0.00746 0.03453 0.04228 0.06793 D65 2.28920 -0.00887 -0.04959 0.02621 -0.02343 2.26577 D66 -1.94920 -0.00442 -0.03226 0.03419 0.00189 -1.94730 D67 -1.77244 0.00023 -0.03099 -0.16273 -0.19359 -1.96603 D68 2.52625 0.00914 0.00411 -0.15937 -0.15545 2.37079 D69 0.22975 -0.00788 -0.05904 -0.15869 -0.21767 0.01208 Item Value Threshold Converged? Maximum Force 0.055769 0.000450 NO RMS Force 0.011274 0.000300 NO Maximum Displacement 1.698904 0.001800 NO RMS Displacement 0.264227 0.001200 NO Predicted change in Energy=-1.910939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.912468 -8.264611 2.183550 2 8 0 2.066481 -7.055215 2.140960 3 8 0 2.361434 -9.625439 2.314948 4 8 0 4.018674 -7.965149 3.367296 5 8 0 7.452114 -6.986443 5.274388 6 6 0 6.255222 -5.424555 2.239002 7 6 0 6.915659 -5.263829 3.607751 8 6 0 6.500035 -6.527261 4.355316 9 6 0 6.375603 -7.556959 3.224210 10 6 0 5.264980 -8.585873 3.399518 11 8 0 6.181458 -6.823454 2.020766 12 6 0 4.871443 -4.795366 2.127313 13 1 0 6.884645 -5.006080 1.456098 14 1 0 7.997788 -5.278784 3.512221 15 1 0 6.642880 -4.358506 4.127862 16 1 0 5.541754 -6.399936 4.841681 17 1 0 7.325311 -8.080262 3.151553 18 1 0 5.346053 -9.329920 2.617379 19 1 0 5.407135 -9.086226 4.353458 20 8 0 3.929641 -8.293751 0.900908 21 1 0 4.609547 -7.638242 1.009372 22 1 0 4.939622 -3.722474 2.300784 23 1 0 4.171905 -5.227811 2.829407 24 1 0 4.461006 -4.945182 1.132723 25 15 0 7.558642 -6.337757 6.773652 26 8 0 8.761671 -6.925352 7.390164 27 8 0 6.215927 -6.970357 7.467266 28 8 0 7.305618 -4.880517 6.691768 29 1 0 5.626284 -6.246687 7.624686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.476532 0.000000 3 O 1.474028 2.592937 0.000000 4 O 1.647611 2.478494 2.571079 0.000000 5 O 5.638739 6.231223 6.452721 4.047639 0.000000 6 C 4.386684 4.496022 5.728419 3.567886 3.617404 7 C 5.201786 5.373552 6.437076 3.968308 2.456188 8 C 4.539338 4.983824 5.557862 3.033292 1.400712 9 C 3.684704 4.471432 4.606400 2.396290 2.384868 10 C 2.667602 3.762616 3.269186 1.392701 3.294976 11 O 3.576273 4.123250 4.746604 2.791817 3.496739 12 C 3.984521 3.602070 5.446555 3.508888 4.622203 13 H 5.188969 5.280406 6.521928 4.541206 4.338571 14 H 6.044916 6.341645 7.217712 4.803219 2.513781 15 H 5.740556 5.671282 7.025527 4.524687 2.979167 16 H 4.178016 4.449809 5.186780 2.635048 2.044676 17 H 4.521526 5.452276 5.265697 3.315667 2.391432 18 H 2.691733 4.019558 3.014423 2.046195 4.121538 19 H 3.406892 4.492229 3.704399 2.038911 3.072318 20 O 1.637272 2.557942 2.496432 2.489774 5.765778 21 H 2.156643 2.843870 3.272231 2.452713 5.166758 22 H 4.975350 4.403140 6.441448 4.470557 5.080200 23 H 3.350443 2.871615 4.783473 2.793890 4.453144 24 H 3.810620 3.347018 5.264093 3.782747 5.501533 25 P 6.809459 7.220831 7.596043 5.175234 1.637050 26 O 7.944534 8.508617 8.602983 6.305606 2.489012 27 O 6.364400 6.752379 6.960816 4.756815 2.517365 28 O 7.146739 7.272394 8.131162 5.600988 2.542705 29 H 6.406464 6.587652 7.090031 4.864452 3.066723 6 7 8 9 10 6 C 0.000000 7 C 1.528229 0.000000 8 C 2.398891 1.525732 0.000000 9 C 2.352079 2.386883 1.534654 0.000000 10 C 3.510172 3.715383 2.583949 1.524099 0.000000 11 O 1.417740 2.343075 2.374730 1.422673 2.418059 12 C 1.524204 2.567095 3.258185 3.330477 4.017626 13 H 1.088225 2.167258 3.296571 3.145207 4.383504 14 H 2.163070 1.086440 2.124328 2.811498 4.291594 15 H 2.203300 1.079136 2.185324 3.334386 4.505521 16 H 2.869554 2.168165 1.082157 2.156437 2.633392 17 H 3.005099 2.882399 2.131182 1.086771 2.135906 18 H 4.027609 4.469630 3.493851 2.138131 1.082553 19 H 4.312541 4.176415 2.782577 2.133492 1.086537 20 O 3.928245 5.042195 4.654068 3.453016 2.848073 21 H 3.020041 4.208036 4.000446 2.833914 2.653375 22 H 2.152139 2.826422 3.810882 4.197384 4.996571 23 H 2.174281 2.852246 3.071996 3.230648 3.577208 24 H 2.161681 3.500375 4.128647 3.855046 4.363412 25 P 4.805818 3.404361 2.646679 3.935044 4.658292 26 O 5.921921 4.524938 3.805755 4.842254 5.559624 27 O 5.452136 4.277583 3.156149 4.286388 4.478924 28 O 4.607215 3.132117 2.969804 4.477972 5.360296 29 H 5.484255 4.331774 3.395724 4.652148 4.842972 11 12 13 14 15 11 O 0.000000 12 C 2.416740 0.000000 13 H 2.028835 2.132583 0.000000 14 H 2.812383 3.453360 2.353954 0.000000 15 H 3.275474 2.707588 2.759732 1.749771 0.000000 16 H 2.923379 3.223625 3.899790 3.009410 2.426820 17 H 2.041236 4.226237 3.538269 2.903547 3.907730 18 H 2.708545 4.585586 4.734071 4.923835 5.355210 19 H 3.340832 4.863555 5.217789 4.681429 4.891758 20 O 2.913166 3.824887 4.455229 5.697263 5.767240 21 H 2.039044 3.065995 3.507693 4.828196 4.961461 22 H 3.352110 1.088962 2.478760 3.638964 2.577565 23 H 2.690405 1.081341 3.048623 3.886671 2.923593 24 H 2.697495 1.086330 2.445875 4.275761 3.751749 25 P 4.972168 5.584664 5.523044 3.457051 3.428740 26 O 5.958046 6.882464 6.513062 4.281722 4.660535 27 O 5.448589 5.920584 6.359222 4.656052 4.260948 28 O 5.182374 5.173655 5.254068 3.278297 2.699136 29 H 5.660812 5.735611 6.416701 4.844918 4.102009 16 17 18 19 20 16 H 0.000000 17 H 2.976760 0.000000 18 H 3.683833 2.400927 0.000000 19 H 2.733612 2.477083 1.754163 0.000000 20 O 4.659950 4.079406 2.454819 3.838112 0.000000 21 H 4.133885 3.487076 2.447427 3.730377 0.950647 22 H 3.739990 5.040400 5.631063 5.762107 4.886337 23 H 2.701779 4.264296 4.272105 4.328497 3.630123 24 H 4.128038 4.701983 4.713114 5.330717 3.398383 25 P 2.793602 4.026210 5.578817 4.247400 7.175282 26 O 4.139890 4.621987 6.342544 5.014366 8.205575 27 O 2.770123 4.592167 5.463115 3.850564 7.077819 28 O 2.973663 4.771989 6.343322 5.172999 7.522064 29 H 2.788503 5.124218 5.887103 4.337274 7.230371 21 22 23 24 25 21 H 0.000000 22 H 4.136415 0.000000 23 H 3.051923 1.770557 0.000000 24 H 2.699973 1.757400 1.744190 0.000000 25 P 6.604192 5.805645 5.315923 6.584428 0.000000 26 O 7.646100 7.125186 6.689402 7.846806 1.473986 27 O 6.688118 6.234600 5.359498 6.878046 1.638343 28 O 6.867567 5.120522 4.985840 6.244916 1.481308 29 H 6.836122 5.931871 5.113514 6.722900 2.113423 26 27 28 29 26 O 0.000000 27 O 2.547309 0.000000 28 O 2.605609 2.481180 0.000000 29 H 3.216556 0.946656 2.357311 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.283246 0.786916 0.314236 2 8 0 3.539967 0.135031 1.613962 3 8 0 3.918757 2.054870 -0.087233 4 8 0 1.642453 0.898063 0.213907 5 8 0 -2.215475 0.174069 -0.773820 6 6 0 0.289425 -2.375290 -0.215376 7 6 0 -1.152889 -1.908722 -0.021653 8 6 0 -1.067506 -0.397061 -0.209929 9 6 0 0.091123 -0.251063 -1.205633 10 6 0 0.972035 0.976268 -1.004305 11 8 0 0.869913 -1.437484 -1.106185 12 6 0 1.103628 -2.461798 1.070232 13 1 0 0.317487 -3.347624 -0.703241 14 1 0 -1.789379 -2.303088 -0.808869 15 1 0 -1.586464 -2.190720 0.925460 16 1 0 -0.818470 0.101958 0.717447 17 1 0 -0.337491 -0.210815 -2.203501 18 1 0 1.672524 1.047065 -1.826634 19 1 0 0.340475 1.860146 -1.025613 20 8 0 3.531565 -0.269430 -0.911787 21 1 0 2.832947 -0.913795 -0.933131 22 1 0 0.646522 -3.181242 1.747944 23 1 0 1.182292 -1.503616 1.565205 24 1 0 2.115150 -2.798686 0.861808 25 15 0 -3.519449 0.532600 0.148699 26 8 0 -4.583198 0.941477 -0.786122 27 8 0 -2.959886 1.842683 0.957858 28 8 0 -3.689917 -0.518373 1.178588 29 1 0 -2.880876 1.586428 1.865740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7587793 0.2036157 0.1841916 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1713.6020687488 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999361 -0.035419 0.000981 -0.004620 Ang= -4.10 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999603 -0.027336 0.000227 -0.006865 Ang= -3.23 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) = -1589.61230393 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 15 0.000276130 0.002039850 -0.003743371 2 8 -0.000215792 -0.002781973 0.000404882 3 8 0.000158422 0.000532102 0.001085801 4 8 -0.000101952 0.000613238 0.002268668 5 8 -0.000584726 0.001993799 0.000367865 6 6 -0.000980830 0.003040247 0.000426999 7 6 0.001775505 -0.000765631 -0.000022501 8 6 -0.000124521 -0.002280807 -0.000110467 9 6 0.001076905 -0.001583115 0.000330624 10 6 0.000634868 -0.000704023 -0.002114907 11 8 0.000580407 0.000075222 0.001921208 12 6 0.000126255 0.001395989 -0.001140063 13 1 0.000413045 -0.001540013 -0.000197976 14 1 -0.000481315 -0.000152532 -0.000131461 15 1 -0.000714407 0.000579183 0.000292507 16 1 -0.000244985 0.000830923 -0.000671018 17 1 0.000146510 -0.000166524 0.000498743 18 1 0.000201229 -0.001202550 0.000571777 19 1 -0.000310973 0.001294361 0.000308384 20 8 -0.002014719 -0.001093245 -0.000298618 21 1 -0.000320792 0.001939665 -0.000711434 22 1 0.000112667 0.000198063 0.000396436 23 1 -0.000117262 -0.000427770 0.000077205 24 1 0.000037757 -0.001099816 0.000845210 25 15 0.006113161 -0.003253849 0.001040157 26 8 -0.005742865 0.002887353 -0.002564145 27 8 0.000403826 -0.000442394 0.001466819 28 8 0.000606657 0.000351164 0.000188417 29 1 -0.000708208 -0.000276915 -0.000785738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113161 RMS 0.001499639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006936128 RMS 0.001326921 Search for a local minimum. Step number 24 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 24 22 DE= 3.94D-04 DEPred=-1.91D-03 R=-2.06D-01 Trust test=-2.06D-01 RLast= 8.58D-01 DXMaxT set to 1.37D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46873. Iteration 1 RMS(Cart)= 0.07247772 RMS(Int)= 0.00359912 Iteration 2 RMS(Cart)= 0.00480555 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79024 -0.00217 -0.00124 0.00000 -0.00124 2.78900 R2 2.78551 -0.00045 -0.00089 0.00000 -0.00089 2.78462 R3 3.11353 0.00365 -0.00679 0.00000 -0.00679 3.10675 R4 3.09400 -0.00067 0.00198 0.00000 0.00198 3.09598 R5 2.63182 0.00257 0.00174 0.00000 0.00174 2.63356 R6 2.64696 -0.00054 -0.00043 0.00000 -0.00043 2.64653 R7 3.09358 -0.00085 0.00122 0.00000 0.00122 3.09479 R8 2.88793 -0.00066 -0.00041 0.00000 -0.00041 2.88752 R9 2.67914 0.00047 -0.00437 0.00000 -0.00437 2.67477 R10 2.88033 -0.00013 0.00032 0.00000 0.00032 2.88065 R11 2.05645 -0.00021 0.00033 0.00000 0.00033 2.05678 R12 2.88322 0.00025 0.00051 0.00000 0.00051 2.88372 R13 2.05307 -0.00047 -0.00000 0.00000 -0.00000 2.05307 R14 2.03927 0.00081 0.00025 0.00000 0.00025 2.03952 R15 2.90008 0.00019 0.00105 0.00000 0.00105 2.90113 R16 2.04498 0.00001 0.00003 0.00000 0.00003 2.04501 R17 2.88013 0.00055 -0.00162 0.00000 -0.00162 2.87851 R18 2.68846 -0.00110 -0.00292 0.00000 -0.00291 2.68555 R19 2.05370 0.00017 -0.00008 0.00000 -0.00008 2.05362 R20 2.04573 0.00043 0.00023 0.00000 0.00023 2.04596 R21 2.05326 -0.00037 0.00036 0.00000 0.00036 2.05362 R22 2.05784 0.00027 -0.00019 0.00000 -0.00019 2.05765 R23 2.04344 0.00030 0.00044 0.00000 0.00044 2.04388 R24 2.05287 -0.00064 0.00079 0.00000 0.00079 2.05366 R25 1.79646 0.00103 -0.00167 0.00000 -0.00167 1.79480 R26 2.78543 -0.00691 -0.00071 0.00000 -0.00071 2.78472 R27 3.09602 0.00082 -0.00126 0.00000 -0.00126 3.09475 R28 2.79927 0.00023 -0.00027 0.00000 -0.00027 2.79900 R29 1.78892 0.00010 0.00023 0.00000 0.00023 1.78915 A1 2.14666 -0.00121 0.00705 0.00000 0.00706 2.15372 A2 1.83023 0.00071 0.00225 0.00000 0.00226 1.83249 A3 1.92616 -0.00138 -0.00826 0.00000 -0.00826 1.91791 A4 1.93343 -0.00412 -0.00180 0.00000 -0.00180 1.93163 A5 1.86048 0.00086 -0.00148 0.00000 -0.00147 1.85900 A6 1.72032 0.00694 0.00089 0.00000 0.00089 1.72120 A7 2.13701 0.00318 -0.00968 0.00000 -0.00968 2.12733 A8 2.11210 0.00123 0.00139 0.00000 0.00139 2.11349 A9 1.83810 -0.00048 -0.00043 0.00000 -0.00041 1.83769 A10 1.99826 0.00013 -0.00015 0.00000 -0.00016 1.99810 A11 1.93259 0.00017 0.00140 0.00000 0.00139 1.93399 A12 1.92708 0.00024 0.00027 0.00000 0.00027 1.92735 A13 1.87422 -0.00048 -0.00094 0.00000 -0.00095 1.87327 A14 1.88983 0.00037 -0.00021 0.00000 -0.00021 1.88962 A15 1.80701 -0.00037 -0.00137 0.00000 -0.00135 1.80566 A16 1.92863 0.00029 -0.00181 0.00000 -0.00180 1.92682 A17 1.99398 -0.00027 0.00239 0.00000 0.00238 1.99636 A18 1.87865 -0.00012 0.00017 0.00000 0.00018 1.87883 A19 1.97110 0.00033 -0.00164 0.00000 -0.00165 1.96945 A20 1.88147 0.00014 0.00195 0.00000 0.00195 1.88342 A21 1.99083 -0.00113 -0.00185 0.00000 -0.00185 1.98898 A22 1.89522 0.00016 0.00297 0.00000 0.00296 1.89818 A23 1.92365 0.00071 0.00168 0.00000 0.00169 1.92534 A24 1.78910 0.00067 -0.00022 0.00000 -0.00020 1.78890 A25 1.94336 -0.00036 -0.00294 0.00000 -0.00295 1.94041 A26 1.91601 -0.00003 0.00046 0.00000 0.00046 1.91647 A27 2.01227 0.00084 0.00145 0.00000 0.00144 2.01371 A28 1.86355 -0.00111 0.00081 0.00000 0.00084 1.86439 A29 1.87707 -0.00016 0.00003 0.00000 0.00003 1.87709 A30 1.92402 0.00053 0.00118 0.00000 0.00117 1.92519 A31 1.89592 -0.00051 -0.00331 0.00000 -0.00331 1.89261 A32 1.88700 0.00039 -0.00021 0.00000 -0.00022 1.88679 A33 1.92683 0.00498 0.00079 0.00000 0.00079 1.92762 A34 1.93546 -0.00107 -0.00101 0.00000 -0.00101 1.93445 A35 1.92052 -0.00212 0.00054 0.00000 0.00055 1.92107 A36 1.90321 0.00017 -0.00113 0.00000 -0.00113 1.90208 A37 1.89287 -0.00254 0.00026 0.00000 0.00026 1.89313 A38 1.88391 0.00045 0.00055 0.00000 0.00055 1.88445 A39 1.95133 0.00115 0.00023 0.00000 0.00030 1.95163 A40 1.91579 0.00012 0.00264 0.00000 0.00264 1.91843 A41 1.95482 -0.00038 -0.00209 0.00000 -0.00209 1.95273 A42 1.93175 -0.00043 -0.00348 0.00000 -0.00348 1.92828 A43 1.90825 0.00015 -0.00099 0.00000 -0.00099 1.90726 A44 1.88113 0.00067 0.00102 0.00000 0.00102 1.88215 A45 1.87013 -0.00009 0.00299 0.00000 0.00300 1.87312 A46 1.92056 -0.00005 -0.00924 0.00000 -0.00924 1.91132 A47 1.85272 0.00069 0.00110 0.00000 0.00109 1.85382 A48 1.75320 -0.00021 0.00298 0.00000 0.00298 1.75619 A49 1.90506 -0.00007 -0.00422 0.00000 -0.00422 1.90084 A50 1.91548 -0.00072 -0.00509 0.00000 -0.00509 1.91039 A51 2.15880 -0.00057 0.00198 0.00000 0.00198 2.16078 A52 1.83720 0.00091 0.00349 0.00000 0.00348 1.84068 A53 1.86054 0.00061 0.00471 0.00000 0.00471 1.86525 D1 -2.70984 -0.00428 -0.09021 0.00000 -0.09021 -2.80005 D2 1.22251 -0.00017 -0.09991 0.00000 -0.09990 1.12260 D3 -0.72313 -0.00308 -0.09812 0.00000 -0.09812 -0.82124 D4 1.25810 0.00081 -0.12634 0.00000 -0.12633 1.13176 D5 -2.65519 -0.00121 -0.12477 0.00000 -0.12478 -2.77997 D6 -0.65179 -0.00267 -0.12683 0.00000 -0.12683 -0.77862 D7 2.01837 0.00200 0.13403 0.00000 0.13403 2.15240 D8 -0.09299 -0.00083 0.13559 0.00000 0.13559 0.04260 D9 -2.17607 0.00065 0.13520 0.00000 0.13520 -2.04087 D10 1.43332 -0.00038 -0.00124 0.00000 -0.00125 1.43208 D11 -2.86707 -0.00009 -0.00067 0.00000 -0.00066 -2.86773 D12 -0.76768 0.00040 0.00278 0.00000 0.00278 -0.76490 D13 -3.01427 0.00010 0.04691 0.00000 0.04691 -2.96736 D14 1.27441 0.00075 0.05091 0.00000 0.05092 1.32533 D15 -0.65124 -0.00015 0.04714 0.00000 0.04714 -0.60410 D16 -0.51160 -0.00000 -0.00740 0.00000 -0.00740 -0.51901 D17 1.49567 -0.00020 -0.00869 0.00000 -0.00869 1.48698 D18 -2.66240 0.00000 -0.00580 0.00000 -0.00580 -2.66820 D19 1.60856 0.00004 -0.00744 0.00000 -0.00744 1.60112 D20 -2.66735 -0.00016 -0.00874 0.00000 -0.00874 -2.67608 D21 -0.54223 0.00004 -0.00584 0.00000 -0.00584 -0.54807 D22 -2.53230 0.00075 -0.00673 0.00000 -0.00674 -2.53904 D23 -0.52502 0.00055 -0.00803 0.00000 -0.00803 -0.53305 D24 1.60009 0.00076 -0.00513 0.00000 -0.00514 1.59496 D25 0.28056 0.00026 0.01507 0.00000 0.01506 0.29562 D26 -1.88528 0.00027 0.01536 0.00000 0.01535 -1.86993 D27 2.34098 -0.00002 0.01601 0.00000 0.01601 2.35699 D28 1.06684 0.00024 0.01086 0.00000 0.01085 1.07769 D29 -1.05629 0.00021 0.01169 0.00000 0.01168 -1.04461 D30 3.14115 0.00087 0.01162 0.00000 0.01162 -3.13042 D31 3.13741 -0.00013 0.01041 0.00000 0.01042 -3.13535 D32 1.01429 -0.00015 0.01124 0.00000 0.01125 1.02554 D33 -1.07146 0.00051 0.01117 0.00000 0.01118 -1.06028 D34 -1.09846 -0.00036 0.00930 0.00000 0.00930 -1.08916 D35 3.06160 -0.00038 0.01014 0.00000 0.01013 3.07173 D36 0.97585 0.00028 0.01007 0.00000 0.01007 0.98592 D37 2.58028 0.00042 0.00007 0.00000 0.00008 2.58036 D38 0.53523 0.00036 -0.00246 0.00000 -0.00245 0.53278 D39 -1.51227 0.00018 -0.00154 0.00000 -0.00154 -1.51382 D40 0.53761 0.00032 0.00269 0.00000 0.00269 0.54030 D41 -1.50744 0.00026 0.00017 0.00000 0.00017 -1.50727 D42 2.72824 0.00008 0.00108 0.00000 0.00108 2.72932 D43 -1.53710 0.00003 0.00114 0.00000 0.00115 -1.53596 D44 2.70103 -0.00004 -0.00138 0.00000 -0.00138 2.69965 D45 0.65353 -0.00021 -0.00047 0.00000 -0.00047 0.65305 D46 1.64359 0.00041 0.00830 0.00000 0.00830 1.65189 D47 -2.49592 0.00081 0.01141 0.00000 0.01140 -2.48451 D48 -0.47403 0.00062 0.01158 0.00000 0.01158 -0.46244 D49 -2.52743 -0.00046 0.00742 0.00000 0.00742 -2.52001 D50 -0.38376 -0.00006 0.01053 0.00000 0.01053 -0.37323 D51 1.63813 -0.00025 0.01070 0.00000 0.01071 1.64884 D52 -0.46053 -0.00054 0.00411 0.00000 0.00412 -0.45641 D53 1.68315 -0.00014 0.00722 0.00000 0.00723 1.69038 D54 -2.57814 -0.00032 0.00740 0.00000 0.00741 -2.57074 D55 1.13417 -0.00112 -0.01828 0.00000 -0.01827 1.11589 D56 -3.01855 0.00084 -0.01977 0.00000 -0.01976 -3.03831 D57 -0.97120 0.00005 -0.01960 0.00000 -0.01959 -0.99079 D58 -0.97698 -0.00067 -0.02131 0.00000 -0.02132 -0.99830 D59 1.15349 0.00129 -0.02280 0.00000 -0.02281 1.13068 D60 -3.08235 0.00050 -0.02262 0.00000 -0.02263 -3.10498 D61 -3.04163 -0.00114 -0.01975 0.00000 -0.01975 -3.06138 D62 -0.91116 0.00082 -0.02124 0.00000 -0.02124 -0.93240 D63 1.13618 0.00003 -0.02107 0.00000 -0.02107 1.11512 D64 0.06793 -0.00013 -0.01620 0.00000 -0.01619 0.05174 D65 2.26577 0.00051 -0.01308 0.00000 -0.01308 2.25269 D66 -1.94730 0.00043 -0.01654 0.00000 -0.01654 -1.96384 D67 -1.96603 0.00069 0.07570 0.00000 0.07571 -1.89032 D68 2.37079 0.00026 0.07486 0.00000 0.07486 2.44565 D69 0.01208 0.00083 0.07338 0.00000 0.07337 0.08546 Item Value Threshold Converged? Maximum Force 0.006936 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.443060 0.001800 NO RMS Displacement 0.073743 0.001200 NO Predicted change in Energy=-6.936351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.876098 -8.324086 2.239553 2 8 0 1.964911 -7.163830 2.197669 3 8 0 2.418222 -9.707594 2.457784 4 8 0 4.033773 -7.916474 3.333372 5 8 0 7.445678 -6.979361 5.291270 6 6 0 6.312630 -5.407406 2.239097 7 6 0 6.949676 -5.251895 3.619244 8 6 0 6.512179 -6.514270 4.356592 9 6 0 6.398304 -7.540144 3.220157 10 6 0 5.272007 -8.555068 3.367303 11 8 0 6.243793 -6.803262 2.014858 12 6 0 4.930370 -4.778450 2.106844 13 1 0 6.954308 -4.986317 1.467378 14 1 0 8.033052 -5.274871 3.541021 15 1 0 6.673459 -4.346704 4.138043 16 1 0 5.546567 -6.378141 4.825807 17 1 0 7.341153 -8.078066 3.168604 18 1 0 5.350357 -9.285796 2.572270 19 1 0 5.397983 -9.074337 4.313595 20 8 0 3.808748 -8.349200 0.892842 21 1 0 4.375089 -7.586803 0.884948 22 1 0 4.993924 -3.704464 2.274578 23 1 0 4.223803 -5.207590 2.804275 24 1 0 4.534773 -4.936432 1.107059 25 15 0 7.532468 -6.332978 6.793502 26 8 0 8.757191 -6.877702 7.405752 27 8 0 6.220771 -7.019363 7.493715 28 8 0 7.225075 -4.886349 6.712114 29 1 0 5.574637 -6.335050 7.596757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.475876 0.000000 3 O 1.473557 2.596899 0.000000 4 O 1.644019 2.477193 2.566081 0.000000 5 O 5.657060 6.296286 6.383354 4.043840 0.000000 6 C 4.507413 4.689287 5.805675 3.561748 3.615329 7 C 5.285446 5.524876 6.460365 3.960327 2.454756 8 C 4.580215 5.075483 5.528406 3.025831 1.400484 9 C 3.739262 4.565312 4.595661 2.396967 2.387673 10 C 2.658111 3.773655 3.209304 1.393621 3.302930 11 O 3.701995 4.297937 4.823518 2.803910 3.494340 12 C 4.099900 3.806867 5.543510 3.486466 4.616422 13 H 5.326232 5.492629 6.621739 4.538422 4.340025 14 H 6.130718 6.495776 7.235244 4.797439 2.512701 15 H 5.817541 5.819938 7.047656 4.512061 2.976094 16 H 4.196047 4.511394 5.145807 2.623428 2.045666 17 H 4.567316 5.539181 5.234107 3.315422 2.392444 18 H 2.675359 4.013018 2.964530 2.046391 4.135574 19 H 3.350288 4.462417 3.567075 2.040234 3.088338 20 O 1.638321 2.550963 2.495564 2.488790 5.869403 21 H 2.150701 2.776887 3.286472 2.493985 5.404922 22 H 5.082059 4.598701 6.534935 4.447917 5.082960 23 H 3.442058 3.049170 4.861091 2.766605 4.439009 24 H 3.938266 3.571404 5.391496 3.753414 5.491316 25 P 6.810635 7.267028 7.506131 5.169219 1.637695 26 O 7.960458 8.563940 8.524858 6.322500 2.490268 27 O 6.363596 6.795684 6.859050 4.785000 2.520469 28 O 7.122881 7.296332 8.028048 5.548149 2.539323 29 H 6.319653 6.547302 6.909852 4.801210 3.038289 6 7 8 9 10 6 C 0.000000 7 C 1.528011 0.000000 8 C 2.397656 1.526000 0.000000 9 C 2.349126 2.387335 1.535211 0.000000 10 C 3.501931 3.713354 2.584874 1.523242 0.000000 11 O 1.415428 2.340740 2.374714 1.421131 2.417085 12 C 1.524375 2.566924 3.252161 3.319827 3.996037 13 H 1.088400 2.168197 3.298132 3.146968 4.379021 14 H 2.161579 1.086440 2.124693 2.811907 4.291065 15 H 2.204832 1.079268 2.184517 3.334110 4.502048 16 H 2.867097 2.166319 1.082174 2.157272 2.634697 17 H 3.009031 2.888524 2.131660 1.086730 2.132692 18 H 4.009848 4.463892 3.494995 2.136644 1.082673 19 H 4.311207 4.183412 2.792351 2.133072 1.086728 20 O 4.090963 5.185749 4.761625 3.574460 2.882094 21 H 3.215207 4.422292 4.215423 3.090109 2.811421 22 H 2.154126 2.833309 3.812465 4.192714 4.979934 23 H 2.173143 2.845438 3.058392 3.215932 3.552652 24 H 2.159654 3.498907 4.118152 3.836307 4.329751 25 P 4.804924 3.403571 2.648091 3.938575 4.667570 26 O 5.901862 4.499778 3.803885 4.849988 5.591881 27 O 5.497077 4.320506 3.190858 4.308832 4.503978 28 O 4.594772 3.126549 2.950733 4.463177 5.334953 29 H 5.487229 4.345638 3.377835 4.613601 4.786266 11 12 13 14 15 11 O 0.000000 12 C 2.415244 0.000000 13 H 2.026290 2.132709 0.000000 14 H 2.804746 3.453974 2.355196 0.000000 15 H 3.275241 2.711187 2.760513 1.751121 0.000000 16 H 2.927163 3.214260 3.898455 3.008403 2.422734 17 H 2.039719 4.222165 3.550032 2.911241 3.912632 18 H 2.696648 4.550733 4.720059 4.921671 5.347604 19 H 3.340265 4.852118 5.218716 4.687899 4.899813 20 O 3.094881 3.934729 4.640433 5.857397 5.895581 21 H 2.320062 3.112590 3.708655 5.077445 5.134528 22 H 3.351444 1.088862 2.477463 3.647788 2.589559 23 H 2.692528 1.081576 3.048263 3.880425 2.919054 24 H 2.688848 1.086751 2.446726 4.275123 3.756145 25 P 4.971648 5.581418 5.524071 3.456704 3.425586 26 O 5.948483 6.865117 6.487835 4.246126 4.628802 27 O 5.483166 5.975383 6.402194 4.685232 4.313765 28 O 5.167367 5.146437 5.252671 3.295391 2.687254 29 H 5.641329 5.742580 6.425874 4.859710 4.138071 16 17 18 19 20 16 H 0.000000 17 H 2.976005 0.000000 18 H 3.683936 2.403642 0.000000 19 H 2.748438 2.465658 1.754764 0.000000 20 O 4.730042 4.210759 2.464599 3.840969 0.000000 21 H 4.285276 3.775442 2.585494 3.874879 0.949765 22 H 3.736674 5.043527 5.600619 5.758159 4.988728 23 H 2.684489 4.253262 4.237300 4.313754 3.700751 24 H 4.114771 4.689947 4.661436 5.305588 3.495710 25 P 2.796010 4.027632 5.594599 4.268608 7.262853 26 O 4.148950 4.625955 6.384981 5.066648 8.310860 27 O 2.825500 4.591589 5.487710 3.874669 7.152471 28 O 2.932744 4.770429 6.325188 5.160465 7.584626 29 H 2.771428 5.076143 5.831181 4.279492 7.219255 21 22 23 24 25 21 H 0.000000 22 H 4.169723 0.000000 23 H 3.060614 1.770044 0.000000 24 H 2.664451 1.758313 1.746646 0.000000 25 P 6.815580 5.811538 5.303555 6.578157 0.000000 26 O 7.888379 7.110596 6.671917 7.827572 1.473608 27 O 6.885080 6.303420 5.409367 6.926079 1.637673 28 O 7.026431 5.105547 4.937817 6.217465 1.481165 29 H 6.932113 5.965133 5.105272 6.719646 2.116206 26 27 28 29 26 O 0.000000 27 O 2.541895 0.000000 28 O 2.606531 2.483803 0.000000 29 H 3.234131 0.946779 2.367546 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.296593 0.827480 0.301379 2 8 0 3.599445 0.268953 1.633497 3 8 0 3.831818 2.113287 -0.179876 4 8 0 1.656274 0.804719 0.193523 5 8 0 -2.217718 0.164411 -0.773347 6 6 0 0.223537 -2.434918 -0.178060 7 6 0 -1.204807 -1.927817 0.015590 8 6 0 -1.080395 -0.423008 -0.205202 9 6 0 0.077410 -0.329148 -1.208969 10 6 0 0.998164 0.871496 -1.033103 11 8 0 0.816582 -1.537873 -1.098410 12 6 0 1.047776 -2.505764 1.102304 13 1 0 0.224654 -3.420658 -0.639502 14 1 0 -1.855047 -2.321945 -0.760427 15 1 0 -1.640147 -2.176436 0.971355 16 1 0 -0.812966 0.085857 0.711661 17 1 0 -0.355047 -0.287667 -2.205083 18 1 0 1.708031 0.893570 -1.850283 19 1 0 0.398175 1.776058 -1.085634 20 8 0 3.634201 -0.280412 -0.857366 21 1 0 3.054358 -1.026493 -0.761456 22 1 0 0.587887 -3.202410 1.801451 23 1 0 1.143547 -1.537282 1.574192 24 1 0 2.051902 -2.862439 0.888903 25 15 0 -3.507638 0.574907 0.148415 26 8 0 -4.588128 0.927517 -0.789523 27 8 0 -2.944405 1.934125 0.867628 28 8 0 -3.653811 -0.417143 1.238517 29 1 0 -2.783843 1.718319 1.775393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7357159 0.2032890 0.1825620 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5501945773 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.89D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999829 -0.018320 0.000459 -0.002361 Ang= -2.12 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999852 0.017080 -0.000514 0.002236 Ang= 1.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1589.61288445 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 15 -0.000971556 0.001901629 -0.001885153 2 8 0.000114724 -0.002302460 0.000533275 3 8 0.000351564 0.000790322 0.000284207 4 8 -0.000128555 0.001127291 0.001472614 5 8 -0.000288330 0.001874596 0.000164386 6 6 -0.000390777 0.001688822 0.000611653 7 6 0.001415698 -0.000401960 0.000094792 8 6 0.000005464 -0.002019519 -0.000080493 9 6 0.000320562 -0.001356869 0.000033976 10 6 0.001290240 -0.001255737 -0.001477135 11 8 -0.001099811 0.000035021 0.000536789 12 6 0.000273076 0.001135259 -0.000772119 13 1 0.000323416 -0.001122846 -0.000131755 14 1 -0.000463732 -0.000088397 -0.000073715 15 1 -0.000563235 0.000594902 0.000238798 16 1 -0.000245789 0.000695885 -0.000512856 17 1 0.000173011 -0.000235944 0.000548759 18 1 0.000269346 -0.000628477 0.000578278 19 1 -0.000161882 0.001015412 0.000257964 20 8 -0.000611247 0.000101080 -0.001163510 21 1 0.000308122 -0.000011282 0.000371258 22 1 -0.000184165 0.000118673 0.000185888 23 1 -0.000194570 -0.000451307 0.000254244 24 1 -0.000008691 -0.000573141 0.000476742 25 15 0.005989719 -0.003020814 0.000990085 26 8 -0.005551779 0.002520282 -0.002382973 27 8 0.000031687 -0.000262561 0.001237652 28 8 0.000444333 0.000440857 0.000207111 29 1 -0.000446842 -0.000308720 -0.000598762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989719 RMS 0.001277511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006535812 RMS 0.000758521 Search for a local minimum. Step number 25 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 22 25 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00092 0.00245 0.00510 0.00596 Eigenvalues --- 0.00630 0.01028 0.01725 0.02467 0.03038 Eigenvalues --- 0.03099 0.03223 0.04231 0.04470 0.04977 Eigenvalues --- 0.05278 0.05377 0.05569 0.05677 0.05884 Eigenvalues --- 0.06017 0.06465 0.06804 0.06841 0.07525 Eigenvalues --- 0.07798 0.08545 0.09429 0.11632 0.13215 Eigenvalues --- 0.15199 0.15734 0.15766 0.15937 0.16005 Eigenvalues --- 0.16025 0.16253 0.16439 0.16687 0.17943 Eigenvalues --- 0.18232 0.18999 0.19761 0.20686 0.21130 Eigenvalues --- 0.21964 0.23220 0.23624 0.23862 0.24258 Eigenvalues --- 0.25456 0.25877 0.26507 0.26988 0.28250 Eigenvalues --- 0.28727 0.29135 0.31822 0.33327 0.33834 Eigenvalues --- 0.33927 0.33993 0.34410 0.34658 0.34879 Eigenvalues --- 0.35086 0.35292 0.35958 0.36966 0.39374 Eigenvalues --- 0.40377 0.41989 0.46763 0.48467 0.49905 Eigenvalues --- 0.54288 0.56712 0.60327 0.64742 1.19189 Eigenvalues --- 1.25986 RFO step: Lambda=-2.19726936D-03 EMin= 3.40108840D-04 Quartic linear search produced a step of -0.00958. Iteration 1 RMS(Cart)= 0.13018258 RMS(Int)= 0.00700235 Iteration 2 RMS(Cart)= 0.00936156 RMS(Int)= 0.00029204 Iteration 3 RMS(Cart)= 0.00009825 RMS(Int)= 0.00028602 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78900 -0.00190 -0.00001 0.01075 0.01074 2.79974 R2 2.78462 -0.00081 -0.00001 -0.00215 -0.00216 2.78246 R3 3.10675 0.00169 -0.00007 0.08849 0.08842 3.19517 R4 3.09598 0.00048 0.00002 0.01662 0.01664 3.11262 R5 2.63356 0.00158 0.00002 0.02797 0.02799 2.66155 R6 2.64653 -0.00055 -0.00000 -0.00306 -0.00307 2.64346 R7 3.09479 -0.00073 0.00001 -0.00299 -0.00298 3.09181 R8 2.88752 -0.00027 -0.00000 0.00044 0.00034 2.88786 R9 2.67477 0.00040 -0.00005 0.03725 0.03736 2.71214 R10 2.88065 0.00019 0.00000 0.00420 0.00421 2.88486 R11 2.05678 -0.00015 0.00000 -0.00709 -0.00708 2.04970 R12 2.88372 0.00010 0.00001 0.00923 0.00912 2.89284 R13 2.05307 -0.00046 -0.00000 -0.00876 -0.00876 2.04431 R14 2.03952 0.00076 0.00000 0.00917 0.00917 2.04869 R15 2.90113 0.00009 0.00001 0.00771 0.00764 2.90877 R16 2.04501 0.00008 0.00000 0.00000 0.00000 2.04501 R17 2.87851 -0.00093 -0.00002 -0.01086 -0.01088 2.86763 R18 2.68555 -0.00031 -0.00003 0.02387 0.02399 2.70954 R19 2.05362 0.00024 -0.00000 0.00519 0.00519 2.05881 R20 2.04596 0.00002 0.00000 0.00214 0.00214 2.04810 R21 2.05362 -0.00028 0.00000 -0.01371 -0.01371 2.03991 R22 2.05765 0.00013 -0.00000 0.00370 0.00370 2.06135 R23 2.04388 0.00047 0.00000 0.00222 0.00222 2.04611 R24 2.05366 -0.00035 0.00001 -0.01195 -0.01194 2.04172 R25 1.79480 0.00017 -0.00002 0.00784 0.00783 1.80262 R26 2.78472 -0.00654 -0.00001 -0.05009 -0.05010 2.73462 R27 3.09475 0.00085 -0.00001 0.02531 0.02530 3.12005 R28 2.79900 0.00033 -0.00000 0.00128 0.00127 2.80027 R29 1.78915 0.00002 0.00000 0.00087 0.00087 1.79002 A1 2.15372 -0.00089 0.00008 -0.03162 -0.03191 2.12181 A2 1.83249 0.00044 0.00002 0.01781 0.01748 1.84997 A3 1.91791 0.00033 -0.00009 -0.02260 -0.02343 1.89448 A4 1.93163 -0.00125 -0.00002 -0.04310 -0.04408 1.88755 A5 1.85900 0.00032 -0.00002 0.02588 0.02614 1.88514 A6 1.72120 0.00160 0.00001 0.07758 0.07719 1.79840 A7 2.12733 0.00035 -0.00011 0.03568 0.03558 2.16291 A8 2.11349 0.00092 0.00002 0.03192 0.03193 2.14542 A9 1.83769 0.00002 -0.00000 0.00153 0.00096 1.83865 A10 1.99810 -0.00012 -0.00000 0.00398 0.00421 2.00231 A11 1.93399 0.00006 0.00002 0.00345 0.00326 1.93725 A12 1.92735 0.00002 0.00000 -0.00093 -0.00059 1.92677 A13 1.87327 -0.00044 -0.00001 -0.02872 -0.02863 1.84463 A14 1.88962 0.00042 -0.00000 0.01752 0.01731 1.90693 A15 1.80566 -0.00043 -0.00002 0.02009 0.01925 1.82491 A16 1.92682 0.00031 -0.00002 0.01765 0.01753 1.94435 A17 1.99636 -0.00023 0.00003 -0.02592 -0.02537 1.97100 A18 1.87883 0.00002 0.00000 -0.00736 -0.00734 1.87149 A19 1.96945 0.00027 -0.00002 0.00459 0.00488 1.97433 A20 1.88342 0.00006 0.00002 -0.00699 -0.00703 1.87639 A21 1.98898 -0.00075 -0.00002 -0.02549 -0.02553 1.96345 A22 1.89818 0.00016 0.00003 0.00600 0.00669 1.90486 A23 1.92534 0.00058 0.00002 0.00655 0.00618 1.93151 A24 1.78890 0.00051 -0.00000 0.01822 0.01766 1.80656 A25 1.94041 -0.00048 -0.00003 -0.00844 -0.00840 1.93201 A26 1.91647 -0.00000 0.00000 0.00505 0.00498 1.92145 A27 2.01371 0.00115 0.00002 0.03130 0.03119 2.04490 A28 1.86439 -0.00057 0.00001 -0.00513 -0.00522 1.85917 A29 1.87709 -0.00037 0.00000 -0.00787 -0.00803 1.86906 A30 1.92519 -0.00078 0.00001 -0.04597 -0.04558 1.87962 A31 1.89261 -0.00012 -0.00004 0.00928 0.00904 1.90165 A32 1.88679 0.00071 -0.00000 0.01920 0.01939 1.90618 A33 1.92762 -0.00037 0.00001 -0.01300 -0.01299 1.91463 A34 1.93445 0.00049 -0.00001 0.01648 0.01640 1.95085 A35 1.92107 -0.00019 0.00001 -0.01450 -0.01439 1.90667 A36 1.90208 0.00010 -0.00001 -0.01299 -0.01297 1.88911 A37 1.89313 -0.00006 0.00000 0.02439 0.02441 1.91754 A38 1.88445 0.00004 0.00001 0.00015 0.00024 1.88469 A39 1.95163 0.00031 0.00000 0.00738 0.00663 1.95826 A40 1.91843 0.00046 0.00003 0.00422 0.00418 1.92261 A41 1.95273 -0.00045 -0.00002 -0.01609 -0.01613 1.93660 A42 1.92828 -0.00022 -0.00004 0.00829 0.00815 1.93643 A43 1.90726 0.00002 -0.00001 0.00592 0.00592 1.91318 A44 1.88215 0.00022 0.00001 0.01637 0.01624 1.89839 A45 1.87312 -0.00001 0.00003 -0.01795 -0.01798 1.85514 A46 1.91132 -0.00036 -0.00010 0.00016 0.00006 1.91138 A47 1.85382 0.00061 0.00001 0.02654 0.02643 1.88025 A48 1.75619 -0.00008 0.00003 -0.02173 -0.02162 1.73456 A49 1.90084 0.00002 -0.00005 0.01087 0.01084 1.91169 A50 1.91039 -0.00060 -0.00006 -0.01672 -0.01664 1.89375 A51 2.16078 -0.00048 0.00002 -0.02144 -0.02152 2.13926 A52 1.84068 0.00058 0.00004 0.02071 0.02083 1.86151 A53 1.86525 0.00042 0.00005 0.03242 0.03247 1.89772 D1 -2.80005 -0.00217 -0.00098 -0.14594 -0.14734 -2.94739 D2 1.12260 -0.00041 -0.00108 -0.08600 -0.08794 1.03466 D3 -0.82124 -0.00111 -0.00107 -0.13746 -0.13726 -0.95850 D4 1.13176 0.00088 -0.00137 0.18045 0.17897 1.31073 D5 -2.77997 0.00022 -0.00135 0.14169 0.13947 -2.64051 D6 -0.77862 -0.00041 -0.00138 0.13342 0.13302 -0.64560 D7 2.15240 -0.00063 0.00146 -0.05049 -0.04914 2.10327 D8 0.04260 -0.00083 0.00147 -0.03639 -0.03489 0.00772 D9 -2.04087 -0.00107 0.00147 -0.03771 -0.03617 -2.07704 D10 1.43208 -0.00037 -0.00001 -0.02507 -0.02485 1.40722 D11 -2.86773 -0.00007 -0.00001 -0.01323 -0.01349 -2.88121 D12 -0.76490 0.00039 0.00003 0.00076 0.00081 -0.76409 D13 -2.96736 -0.00007 0.00051 -0.17279 -0.17250 -3.13986 D14 1.32533 0.00042 0.00055 -0.15466 -0.15402 1.17131 D15 -0.60410 -0.00020 0.00051 -0.17168 -0.17104 -0.77514 D16 -0.51901 -0.00007 -0.00008 0.06637 0.06597 -0.45304 D17 1.48698 -0.00013 -0.00009 0.07607 0.07580 1.56278 D18 -2.66820 0.00003 -0.00006 0.06173 0.06155 -2.60665 D19 1.60112 -0.00010 -0.00008 0.06866 0.06845 1.66956 D20 -2.67608 -0.00016 -0.00009 0.07836 0.07828 -2.59781 D21 -0.54807 -0.00000 -0.00006 0.06402 0.06402 -0.48405 D22 -2.53904 0.00041 -0.00007 0.09760 0.09746 -2.44158 D23 -0.53305 0.00035 -0.00009 0.10730 0.10729 -0.42576 D24 1.59496 0.00051 -0.00006 0.09296 0.09304 1.68800 D25 0.29562 0.00011 0.00016 -0.04662 -0.04624 0.24939 D26 -1.86993 0.00023 0.00017 -0.05189 -0.05163 -1.92155 D27 2.35699 -0.00002 0.00017 -0.05558 -0.05540 2.30159 D28 1.07769 0.00005 0.00012 0.02648 0.02674 1.10443 D29 -1.04461 0.00001 0.00013 0.02685 0.02717 -1.01743 D30 -3.13042 0.00046 0.00013 0.05448 0.05481 -3.07561 D31 -3.13535 0.00001 0.00011 0.03045 0.03039 -3.10497 D32 1.02554 -0.00003 0.00012 0.03082 0.03083 1.05636 D33 -1.06028 0.00043 0.00012 0.05846 0.05846 -1.00182 D34 -1.08916 -0.00027 0.00010 0.00560 0.00561 -1.08355 D35 3.07173 -0.00031 0.00011 0.00596 0.00605 3.07778 D36 0.98592 0.00015 0.00011 0.03360 0.03369 1.01960 D37 2.58036 0.00045 0.00000 -0.04770 -0.04819 2.53217 D38 0.53278 0.00030 -0.00003 -0.05386 -0.05447 0.47831 D39 -1.51382 0.00025 -0.00002 -0.06596 -0.06617 -1.57998 D40 0.54030 0.00029 0.00003 -0.07416 -0.07422 0.46608 D41 -1.50727 0.00015 0.00000 -0.08032 -0.08051 -1.58778 D42 2.72932 0.00009 0.00001 -0.09242 -0.09220 2.63712 D43 -1.53596 0.00004 0.00001 -0.06340 -0.06360 -1.59956 D44 2.69965 -0.00011 -0.00002 -0.06956 -0.06989 2.62977 D45 0.65305 -0.00017 -0.00001 -0.08166 -0.08158 0.57148 D46 1.65189 0.00095 0.00009 0.09430 0.09438 1.74627 D47 -2.48451 0.00028 0.00012 0.05188 0.05189 -2.43262 D48 -0.46244 0.00063 0.00013 0.06769 0.06778 -0.39466 D49 -2.52001 0.00043 0.00008 0.07733 0.07742 -2.44259 D50 -0.37323 -0.00025 0.00011 0.03491 0.03493 -0.33830 D51 1.64884 0.00011 0.00012 0.05072 0.05083 1.69967 D52 -0.45641 0.00014 0.00004 0.07947 0.07945 -0.37696 D53 1.69038 -0.00054 0.00008 0.03705 0.03696 1.72734 D54 -2.57074 -0.00018 0.00008 0.05286 0.05285 -2.51789 D55 1.11589 -0.00040 -0.00020 -0.03547 -0.03613 1.07977 D56 -3.03831 0.00004 -0.00021 -0.03177 -0.03233 -3.07064 D57 -0.99079 0.00010 -0.00021 -0.02513 -0.02572 -1.01651 D58 -0.99830 0.00013 -0.00023 -0.01545 -0.01544 -1.01374 D59 1.13068 0.00057 -0.00025 -0.01175 -0.01165 1.11904 D60 -3.10498 0.00063 -0.00025 -0.00511 -0.00503 -3.11001 D61 -3.06138 -0.00020 -0.00021 -0.01777 -0.01796 -3.07934 D62 -0.93240 0.00024 -0.00023 -0.01406 -0.01416 -0.94656 D63 1.11512 0.00030 -0.00023 -0.00742 -0.00755 1.10757 D64 0.05174 0.00008 -0.00018 0.00695 0.00666 0.05839 D65 2.25269 0.00062 -0.00014 0.01285 0.01314 2.26582 D66 -1.96384 0.00044 -0.00018 0.00926 0.00917 -1.95468 D67 -1.89032 0.00052 0.00082 0.12093 0.12191 -1.76841 D68 2.44565 0.00009 0.00081 0.10694 0.10766 2.55332 D69 0.08546 0.00071 0.00080 0.13114 0.13187 0.21733 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.633998 0.001800 NO RMS Displacement 0.131781 0.001200 NO Predicted change in Energy=-1.594255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.878931 -8.267288 2.155154 2 8 0 1.868092 -7.195704 2.313025 3 8 0 2.508988 -9.691143 2.216698 4 8 0 4.053999 -7.976934 3.335724 5 8 0 7.499005 -6.947395 5.321116 6 6 0 6.287894 -5.464172 2.266599 7 6 0 6.865603 -5.272263 3.668307 8 6 0 6.508505 -6.561990 4.411621 9 6 0 6.418584 -7.610990 3.288763 10 6 0 5.299918 -8.632044 3.382530 11 8 0 6.244032 -6.884468 2.065018 12 6 0 4.904229 -4.854126 2.057239 13 1 0 6.965643 -5.081487 1.511166 14 1 0 7.945022 -5.204517 3.644555 15 1 0 6.493575 -4.380575 4.160043 16 1 0 5.551478 -6.465205 4.907437 17 1 0 7.373889 -8.134090 3.262077 18 1 0 5.414572 -9.336654 2.567046 19 1 0 5.379526 -9.179330 4.309570 20 8 0 3.695747 -8.013703 0.747482 21 1 0 4.307376 -7.290363 0.859851 22 1 0 4.949419 -3.770606 2.174837 23 1 0 4.189149 -5.266328 2.758026 24 1 0 4.527159 -5.081302 1.070558 25 15 0 7.643548 -6.287281 6.811162 26 8 0 8.767816 -6.920308 7.466441 27 8 0 6.251533 -6.855411 7.493456 28 8 0 7.500429 -4.815381 6.716953 29 1 0 5.607343 -6.160944 7.493546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.481557 0.000000 3 O 1.472416 2.578225 0.000000 4 O 1.690809 2.536616 2.564720 0.000000 5 O 5.754173 6.388853 6.485818 4.107286 0.000000 6 C 4.414851 4.747105 5.670089 3.528072 3.605110 7 C 5.210888 5.523724 6.372893 3.915479 2.437015 8 C 4.601466 5.132166 5.532217 3.030548 1.398859 9 C 3.774246 4.672419 4.556457 2.393195 2.395439 10 C 2.738737 3.870962 3.204707 1.408430 3.381144 11 O 3.639261 4.393999 4.674504 2.757611 3.490141 12 C 3.970025 3.842726 5.399940 3.479849 4.665568 13 H 5.221615 5.576551 6.450464 4.493362 4.275723 14 H 6.104438 6.531989 7.191597 4.787665 2.459148 15 H 5.673779 5.721147 6.917779 4.423216 2.991244 16 H 4.238523 4.564202 5.186858 2.645383 2.048535 17 H 4.631162 5.665251 5.213875 3.324423 2.379820 18 H 2.782566 4.150387 2.948021 2.071439 4.199800 19 H 3.424369 4.500126 3.589157 2.037438 3.239900 20 O 1.647129 2.541726 2.526025 2.613177 6.043171 21 H 2.161631 2.840913 3.292261 2.581768 5.496090 22 H 4.950501 4.609226 6.403922 4.454507 5.146984 23 H 3.329547 3.050873 4.763924 2.774777 4.511159 24 H 3.747467 3.617327 5.161133 3.706689 5.511933 25 P 6.949850 7.376609 7.684991 5.274322 1.636118 26 O 8.043823 8.616248 8.626138 6.356049 2.492597 27 O 6.470341 6.794646 7.063441 4.834637 2.506733 28 O 7.354176 7.535498 8.303001 5.771136 2.548302 29 H 6.354474 6.472289 7.064505 4.795642 2.986025 6 7 8 9 10 6 C 0.000000 7 C 1.528190 0.000000 8 C 2.419710 1.530826 0.000000 9 C 2.381330 2.411126 1.539252 0.000000 10 C 3.500974 3.717683 2.608608 1.517483 0.000000 11 O 1.435200 2.357136 2.383376 1.433825 2.383529 12 C 1.526602 2.572424 3.321688 3.377902 4.023137 13 H 1.084653 2.167871 3.288389 3.139668 4.345469 14 H 2.170774 1.081804 2.120071 2.871884 4.337416 15 H 2.191260 1.084120 2.195925 3.346690 4.483786 16 H 2.918631 2.164596 1.082174 2.164440 2.661543 17 H 3.049398 2.934865 2.131159 1.089474 2.136310 18 H 3.981090 4.453935 3.506837 2.122929 1.083806 19 H 4.336043 4.229045 2.852276 2.140416 1.079473 20 O 3.940438 5.108297 4.842003 3.746215 3.146298 21 H 3.039139 4.301707 4.241529 3.234133 3.024758 22 H 2.160579 2.856079 3.902022 4.260027 5.021450 23 H 2.164572 2.827021 3.129301 3.278643 3.598869 24 H 2.162704 3.500441 4.157026 3.859695 4.306987 25 P 4.813353 3.393081 2.668630 3.957277 4.769280 26 O 5.942113 4.556346 3.816387 4.842410 5.624472 27 O 5.408966 4.185117 3.106419 4.275307 4.578396 28 O 4.657985 3.147377 3.057631 4.553933 5.525173 29 H 5.316919 4.123764 3.235923 4.521167 4.806381 11 12 13 14 15 11 O 0.000000 12 C 2.432575 0.000000 13 H 2.019459 2.144602 0.000000 14 H 2.865404 3.448009 2.350674 0.000000 15 H 3.274275 2.678069 2.780410 1.746798 0.000000 16 H 2.955462 3.337385 3.930547 2.985508 2.406622 17 H 2.066659 4.278904 3.542702 3.009133 3.958557 18 H 2.636902 4.540199 4.650500 4.963744 5.316446 19 H 3.324421 4.899622 5.209526 4.777359 4.928643 20 O 3.082991 3.627509 4.457951 5.860111 5.716033 21 H 2.316855 2.779429 3.517063 5.033667 4.913003 22 H 3.374051 1.090819 2.494801 3.631778 2.587958 23 H 2.705768 1.082752 3.049221 3.859577 2.839118 24 H 2.681047 1.080431 2.477971 4.280471 3.728636 25 P 4.984090 5.670766 5.477541 3.360158 3.462137 26 O 5.962058 6.961026 6.488019 4.269396 4.749177 27 O 5.428521 5.947506 6.280490 4.517454 4.158730 28 O 5.244058 5.334293 5.239945 3.128692 2.782193 29 H 5.513418 5.635209 6.228891 4.603719 3.881670 16 17 18 19 20 16 H 0.000000 17 H 2.968765 0.000000 18 H 3.706938 2.401697 0.000000 19 H 2.784509 2.483395 1.749962 0.000000 20 O 4.811114 4.457175 2.831143 4.108804 0.000000 21 H 4.314120 3.985733 2.885776 4.076551 0.953907 22 H 3.884643 5.108830 5.599204 5.830641 4.648969 23 H 2.813044 4.315170 4.255077 4.374457 3.440030 24 H 4.205480 4.714461 4.597281 5.292595 3.065061 25 P 2.834181 4.009916 5.681508 4.443840 7.438675 26 O 4.135269 4.592710 6.409918 5.152624 8.489159 27 O 2.707366 4.560622 5.579121 4.037095 7.306289 28 O 3.129644 4.792287 6.481854 5.416436 7.767847 29 H 2.604545 4.991926 5.864528 4.393206 7.252331 21 22 23 24 25 21 H 0.000000 22 H 3.811836 0.000000 23 H 2.777367 1.776318 0.000000 24 H 2.229944 1.765123 1.730905 0.000000 25 P 6.895965 5.923470 5.422465 6.642349 0.000000 26 O 7.979944 7.245817 6.772666 7.891289 1.447098 27 O 6.926302 6.284842 5.403972 6.882917 1.651062 28 O 7.115249 5.313193 5.180832 6.386926 1.481839 29 H 6.853570 5.868156 5.023620 6.602060 2.151219 26 27 28 29 26 O 0.000000 27 O 2.517265 0.000000 28 O 2.568798 2.514840 0.000000 29 H 3.250532 0.947240 2.448961 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.346813 0.778905 0.304978 2 8 0 3.611613 0.410306 1.715307 3 8 0 3.931486 1.987970 -0.298621 4 8 0 1.665350 0.876652 0.156780 5 8 0 -2.275102 0.161536 -0.754944 6 6 0 0.268360 -2.339515 -0.233065 7 6 0 -1.148890 -1.843624 0.051293 8 6 0 -1.088117 -0.335948 -0.206873 9 6 0 0.043607 -0.193479 -1.240412 10 6 0 0.989525 0.981448 -1.074460 11 8 0 0.822460 -1.394664 -1.160443 12 6 0 1.161254 -2.461864 0.999122 13 1 0 0.250055 -3.288881 -0.757316 14 1 0 -1.860762 -2.260127 -0.648751 15 1 0 -1.490536 -2.091079 1.049972 16 1 0 -0.833033 0.197315 0.699584 17 1 0 -0.424979 -0.134651 -2.222207 18 1 0 1.677576 0.983869 -1.911846 19 1 0 0.433303 1.906299 -1.097429 20 8 0 3.730333 -0.504982 -0.652926 21 1 0 3.053551 -1.172875 -0.576612 22 1 0 0.756257 -3.207835 1.684245 23 1 0 1.250505 -1.510714 1.508731 24 1 0 2.164274 -2.752550 0.722027 25 15 0 -3.595854 0.505013 0.147564 26 8 0 -4.625299 0.991911 -0.745333 27 8 0 -3.006062 1.781497 1.012862 28 8 0 -3.832937 -0.591280 1.115955 29 1 0 -2.769776 1.478795 1.878774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7701445 0.1958412 0.1784529 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1699.5118274427 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.87D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 -0.010033 0.000259 -0.002511 Ang= -1.19 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) = -1589.60597176 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004736308 0.004085292 0.013032190 2 8 0.011791352 -0.002977353 0.002252375 3 8 0.004425251 -0.002649640 -0.004243943 4 8 -0.005849259 -0.001297566 -0.020193984 5 8 0.002307535 -0.003303416 -0.000326157 6 6 0.001516361 -0.013436115 -0.001023627 7 6 -0.003155477 0.002065629 -0.000933425 8 6 -0.001025980 0.002755950 0.000681508 9 6 0.001171767 0.007711155 -0.007842565 10 6 -0.012124173 0.006699576 -0.005820811 11 8 0.003117167 0.008404284 0.008767866 12 6 0.002434561 -0.002150436 0.005753366 13 1 0.000380165 0.002618725 -0.001046072 14 1 0.001522788 0.000301917 -0.001529297 15 1 0.001033742 -0.002574717 0.000600225 16 1 -0.000303255 -0.001355171 0.000094177 17 1 -0.001477702 0.001498645 -0.002027397 18 1 -0.002376524 -0.000531933 -0.000586426 19 1 0.000681202 -0.001551171 0.004248410 20 8 0.007437585 0.000712020 0.014518534 21 1 -0.002201350 -0.005872795 -0.000102063 22 1 -0.000641420 -0.001959179 -0.000707594 23 1 -0.000056161 0.001539251 0.001307390 24 1 0.000202446 0.001488031 -0.004701571 25 15 -0.028694706 0.013926008 -0.005463322 26 8 0.023743567 -0.015765838 0.009515966 27 8 0.002851473 0.003168502 -0.000906786 28 8 -0.003581621 -0.001747327 -0.002862661 29 1 0.001606975 0.000197673 -0.000454308 ------------------------------------------------------------------- Cartesian Forces: Max 0.028694706 RMS 0.006795292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029652414 RMS 0.005492211 Search for a local minimum. Step number 26 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 22 26 25 DE= 6.91D-03 DEPred=-1.59D-03 R=-4.34D+00 Trust test=-4.34D+00 RLast= 6.74D-01 DXMaxT set to 6.85D-01 ITU= -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00182 0.00255 0.00503 0.00613 Eigenvalues --- 0.00644 0.01039 0.02031 0.02957 0.03080 Eigenvalues --- 0.03170 0.03296 0.04187 0.04390 0.04935 Eigenvalues --- 0.05303 0.05457 0.05590 0.05762 0.05868 Eigenvalues --- 0.05951 0.06673 0.06856 0.07010 0.07690 Eigenvalues --- 0.07980 0.08658 0.11553 0.12824 0.13465 Eigenvalues --- 0.15537 0.15628 0.15934 0.15989 0.16047 Eigenvalues --- 0.16215 0.16359 0.17005 0.17078 0.17707 Eigenvalues --- 0.18555 0.18852 0.20269 0.20778 0.21616 Eigenvalues --- 0.22299 0.23578 0.23723 0.24066 0.24353 Eigenvalues --- 0.25584 0.25961 0.26601 0.26996 0.28346 Eigenvalues --- 0.28784 0.30180 0.32914 0.33771 0.33839 Eigenvalues --- 0.33977 0.33998 0.34637 0.34727 0.34891 Eigenvalues --- 0.35251 0.35432 0.35989 0.39411 0.39815 Eigenvalues --- 0.41838 0.44874 0.46825 0.48498 0.52629 Eigenvalues --- 0.54278 0.57935 0.61291 0.64768 1.17101 Eigenvalues --- 1.28079 RFO step: Lambda=-4.35741082D-04 EMin= 5.63919821D-04 Quartic linear search produced a step of -0.88625. Iteration 1 RMS(Cart)= 0.14818043 RMS(Int)= 0.00739578 Iteration 2 RMS(Cart)= 0.01157488 RMS(Int)= 0.00026649 Iteration 3 RMS(Cart)= 0.00007968 RMS(Int)= 0.00026309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79974 -0.00996 -0.00952 0.00035 -0.00917 2.79057 R2 2.78246 0.00127 0.00191 0.00076 0.00267 2.78513 R3 3.19517 -0.02824 -0.07836 0.00146 -0.07691 3.11826 R4 3.11262 -0.01052 -0.01475 -0.00224 -0.01699 3.09563 R5 2.66155 -0.01351 -0.02480 0.00226 -0.02254 2.63900 R6 2.64346 -0.00060 0.00272 -0.00006 0.00266 2.64612 R7 3.09181 -0.00060 0.00264 -0.00106 0.00158 3.09340 R8 2.88786 -0.00288 -0.00030 -0.00162 -0.00184 2.88602 R9 2.71214 -0.00950 -0.03311 0.00200 -0.03064 2.68150 R10 2.88486 -0.00242 -0.00373 -0.00025 -0.00397 2.88089 R11 2.04970 0.00189 0.00628 -0.00032 0.00596 2.05566 R12 2.89284 -0.00180 -0.00808 -0.00220 -0.01061 2.88223 R13 2.04431 0.00157 0.00776 0.00095 0.00871 2.05302 R14 2.04869 -0.00220 -0.00813 0.00097 -0.00716 2.04153 R15 2.90877 -0.00306 -0.00677 -0.00457 -0.01170 2.89706 R16 2.04501 0.00019 -0.00000 0.00016 0.00016 2.04517 R17 2.86763 0.00464 0.00964 0.00120 0.01084 2.87847 R18 2.70954 -0.00623 -0.02126 -0.00355 -0.02461 2.68493 R19 2.05881 -0.00197 -0.00460 0.00160 -0.00300 2.05581 R20 2.04810 0.00054 -0.00190 -0.00125 -0.00315 2.04495 R21 2.03991 0.00449 0.01215 0.00079 0.01294 2.05285 R22 2.06135 -0.00205 -0.00328 -0.00021 -0.00348 2.05787 R23 2.04611 0.00030 -0.00197 0.00090 -0.00107 2.04504 R24 2.04172 0.00391 0.01058 -0.00019 0.01039 2.05211 R25 1.80262 -0.00588 -0.00694 0.00047 -0.00647 1.79615 R26 2.73462 0.02965 0.04440 -0.00353 0.04087 2.77549 R27 3.12005 -0.00548 -0.02242 0.00130 -0.02112 3.09893 R28 2.80027 -0.00121 -0.00113 0.00083 -0.00030 2.79997 R29 1.79002 -0.00095 -0.00077 0.00017 -0.00060 1.78943 A1 2.12181 0.00756 0.02828 -0.00379 0.02460 2.14641 A2 1.84997 -0.00339 -0.01549 -0.00144 -0.01671 1.83326 A3 1.89448 0.01056 0.02077 0.00548 0.02637 1.92085 A4 1.88755 0.00975 0.03906 -0.00151 0.03774 1.92529 A5 1.88514 -0.00375 -0.02317 0.00037 -0.02285 1.86229 A6 1.79840 -0.02707 -0.06841 0.00163 -0.06669 1.73171 A7 2.16291 -0.01858 -0.03153 -0.00246 -0.03399 2.12892 A8 2.14542 -0.00395 -0.02830 0.00345 -0.02485 2.12057 A9 1.83865 0.00107 -0.00085 -0.00375 -0.00496 1.83369 A10 2.00231 -0.00148 -0.00373 -0.00021 -0.00372 1.99859 A11 1.93725 0.00028 -0.00289 0.00509 0.00231 1.93956 A12 1.92677 -0.00041 0.00052 -0.00079 -0.00020 1.92657 A13 1.84463 0.00084 0.02538 -0.00351 0.02197 1.86660 A14 1.90693 -0.00009 -0.01534 0.00259 -0.01278 1.89416 A15 1.82491 -0.00125 -0.01706 -0.00815 -0.02640 1.79851 A16 1.94435 -0.00135 -0.01553 -0.00324 -0.01877 1.92558 A17 1.97100 0.00219 0.02248 0.00477 0.02778 1.99878 A18 1.87149 0.00123 0.00651 -0.00011 0.00649 1.87797 A19 1.97433 -0.00078 -0.00432 -0.00007 -0.00388 1.97044 A20 1.87639 -0.00012 0.00623 0.00614 0.01218 1.88857 A21 1.96345 0.00033 0.02262 -0.00218 0.02084 1.98429 A22 1.90486 -0.00016 -0.00593 0.00559 0.00044 1.90531 A23 1.93151 -0.00078 -0.00547 0.00536 -0.00031 1.93120 A24 1.80656 -0.00122 -0.01565 -0.00708 -0.02427 1.78229 A25 1.93201 0.00211 0.00744 -0.00367 0.00415 1.93617 A26 1.92145 -0.00033 -0.00441 0.00143 -0.00282 1.91863 A27 2.04490 -0.00595 -0.02764 -0.00348 -0.03061 2.01429 A28 1.85917 0.00017 0.00463 -0.00592 -0.00211 1.85706 A29 1.86906 0.00171 0.00712 -0.00138 0.00580 1.87486 A30 1.87962 0.00594 0.04039 0.00642 0.04708 1.92670 A31 1.90165 0.00002 -0.00801 0.00107 -0.00725 1.89439 A32 1.90618 -0.00188 -0.01719 0.00365 -0.01339 1.89278 A33 1.91463 0.00696 0.01151 0.00368 0.01508 1.92971 A34 1.95085 -0.00513 -0.01454 0.00615 -0.00866 1.94219 A35 1.90667 -0.00058 0.01275 -0.00921 0.00353 1.91021 A36 1.88911 0.00257 0.01149 0.01108 0.02251 1.91162 A37 1.91754 -0.00473 -0.02164 -0.01173 -0.03326 1.88428 A38 1.88469 0.00072 -0.00021 -0.00024 -0.00034 1.88435 A39 1.95826 0.00150 -0.00588 -0.00054 -0.00723 1.95104 A40 1.92261 0.00026 -0.00371 0.00096 -0.00274 1.91987 A41 1.93660 0.00099 0.01430 0.00004 0.01434 1.95094 A42 1.93643 -0.00060 -0.00722 -0.00037 -0.00756 1.92887 A43 1.91318 -0.00098 -0.00525 -0.00068 -0.00593 1.90725 A44 1.89839 -0.00102 -0.01439 0.00153 -0.01283 1.88556 A45 1.85514 0.00133 0.01594 -0.00154 0.01442 1.86956 A46 1.91138 0.00010 -0.00005 0.00111 0.00106 1.91244 A47 1.88025 -0.00622 -0.02343 0.00253 -0.02088 1.85938 A48 1.73456 0.00647 0.01916 -0.00109 0.01805 1.75261 A49 1.91169 -0.00411 -0.00961 0.00172 -0.00788 1.90380 A50 1.89375 0.00228 0.01475 0.00023 0.01495 1.90870 A51 2.13926 0.00530 0.01907 -0.00177 0.01735 2.15661 A52 1.86151 -0.00305 -0.01846 -0.00161 -0.02009 1.84142 A53 1.89772 -0.00247 -0.02878 -0.00257 -0.03135 1.86637 D1 -2.94739 0.00834 0.13058 0.01169 0.14227 -2.80512 D2 1.03466 -0.00538 0.07794 0.01846 0.09657 1.13123 D3 -0.95850 0.00747 0.12164 0.01789 0.13936 -0.81914 D4 1.31073 -0.00781 -0.15861 0.01997 -0.13876 1.17197 D5 -2.64051 0.00728 -0.12360 0.01953 -0.10393 -2.74444 D6 -0.64560 0.00426 -0.11789 0.01873 -0.09917 -0.74477 D7 2.10327 0.00539 0.04355 -0.10404 -0.06046 2.04280 D8 0.00772 0.00082 0.03092 -0.12438 -0.09343 -0.08571 D9 -2.07704 0.00351 0.03206 -0.12189 -0.08989 -2.16693 D10 1.40722 0.00144 0.02203 0.01132 0.03395 1.44117 D11 -2.88121 0.00004 0.01195 0.00484 0.01628 -2.86493 D12 -0.76409 -0.00097 -0.00071 0.01367 0.01287 -0.75123 D13 -3.13986 0.00256 0.15288 0.06163 0.21456 -2.92529 D14 1.17131 -0.00068 0.13650 0.06103 0.19751 1.36882 D15 -0.77514 0.00112 0.15158 0.06276 0.21431 -0.56083 D16 -0.45304 0.00070 -0.05847 -0.02249 -0.08091 -0.53394 D17 1.56278 0.00080 -0.06718 -0.02870 -0.09596 1.46682 D18 -2.60665 0.00122 -0.05455 -0.01970 -0.07414 -2.68079 D19 1.66956 0.00005 -0.06066 -0.02627 -0.08687 1.58270 D20 -2.59781 0.00015 -0.06937 -0.03248 -0.10192 -2.69973 D21 -0.48405 0.00057 -0.05674 -0.02348 -0.08010 -0.56415 D22 -2.44158 -0.00100 -0.08637 -0.01875 -0.10504 -2.54662 D23 -0.42576 -0.00089 -0.09509 -0.02496 -0.12009 -0.54585 D24 1.68800 -0.00048 -0.08246 -0.01596 -0.09828 1.58972 D25 0.24939 -0.00065 0.04098 -0.01807 0.02306 0.27245 D26 -1.92155 0.00071 0.04575 -0.01496 0.03084 -1.89072 D27 2.30159 0.00055 0.04910 -0.01562 0.03350 2.33509 D28 1.10443 -0.00007 -0.02370 -0.01537 -0.03895 1.06547 D29 -1.01743 0.00033 -0.02408 -0.01518 -0.03917 -1.05660 D30 -3.07561 -0.00157 -0.04857 -0.01306 -0.06154 -3.13715 D31 -3.10497 0.00002 -0.02693 -0.02093 -0.04799 3.13023 D32 1.05636 0.00042 -0.02732 -0.02074 -0.04821 1.00816 D33 -1.00182 -0.00149 -0.05181 -0.01862 -0.07057 -1.07239 D34 -1.08355 0.00074 -0.00497 -0.02411 -0.02904 -1.11258 D35 3.07778 0.00114 -0.00536 -0.02393 -0.02926 3.04853 D36 1.01960 -0.00076 -0.02985 -0.02180 -0.05162 0.96799 D37 2.53217 -0.00170 0.04271 0.05329 0.09567 2.62784 D38 0.47831 -0.00095 0.04828 0.05192 0.09972 0.57803 D39 -1.57998 -0.00088 0.05864 0.05591 0.11438 -1.46560 D40 0.46608 -0.00010 0.06578 0.06106 0.12687 0.59295 D41 -1.58778 0.00065 0.07135 0.05969 0.13091 -1.45686 D42 2.63712 0.00072 0.08171 0.06368 0.14558 2.78270 D43 -1.59956 -0.00030 0.05637 0.05360 0.10983 -1.48973 D44 2.62977 0.00045 0.06194 0.05223 0.11387 2.74364 D45 0.57148 0.00052 0.07230 0.05622 0.12854 0.70002 D46 1.74627 -0.00384 -0.08364 -0.06060 -0.14422 1.60204 D47 -2.43262 0.00014 -0.04598 -0.05910 -0.10496 -2.53758 D48 -0.39466 -0.00111 -0.06007 -0.05849 -0.11864 -0.51330 D49 -2.44259 -0.00419 -0.06861 -0.06429 -0.13290 -2.57550 D50 -0.33830 -0.00021 -0.03096 -0.06279 -0.09364 -0.43194 D51 1.69967 -0.00147 -0.04504 -0.06217 -0.10732 1.59235 D52 -0.37696 -0.00256 -0.07041 -0.07175 -0.14233 -0.51929 D53 1.72734 0.00142 -0.03275 -0.07025 -0.10307 1.62426 D54 -2.51789 0.00017 -0.04684 -0.06963 -0.11675 -2.63464 D55 1.07977 0.00218 0.03202 0.05617 0.08782 1.16759 D56 -3.07064 0.00179 0.02865 0.07297 0.10143 -2.96921 D57 -1.01651 0.00149 0.02279 0.07253 0.09497 -0.92153 D58 -1.01374 0.00130 0.01369 0.06124 0.07522 -0.93852 D59 1.11904 0.00091 0.01032 0.07804 0.08883 1.20786 D60 -3.11001 0.00061 0.00446 0.07760 0.08237 -3.02764 D61 -3.07934 0.00019 0.01592 0.05270 0.06849 -3.01085 D62 -0.94656 -0.00021 0.01255 0.06949 0.08210 -0.86446 D63 1.10757 -0.00050 0.00669 0.06906 0.07565 1.18322 D64 0.05839 0.00077 -0.00590 0.05155 0.04551 0.10391 D65 2.26582 -0.00274 -0.01164 0.04756 0.03577 2.30159 D66 -1.95468 -0.00038 -0.00813 0.05448 0.04639 -1.90829 D67 -1.76841 -0.00026 -0.10804 -0.05733 -0.16538 -1.93380 D68 2.55332 0.00309 -0.09542 -0.05972 -0.15514 2.39818 D69 0.21733 -0.00311 -0.11687 -0.05640 -0.17326 0.04407 Item Value Threshold Converged? Maximum Force 0.029652 0.000450 NO RMS Force 0.005492 0.000300 NO Maximum Displacement 0.584482 0.001800 NO RMS Displacement 0.149359 0.001200 NO Predicted change in Energy=-1.208540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.904543 -8.341553 2.178447 2 8 0 1.962938 -7.204239 2.154906 3 8 0 2.467513 -9.742182 2.317778 4 8 0 4.001991 -7.964562 3.351629 5 8 0 7.423773 -6.979072 5.288356 6 6 0 6.280357 -5.419218 2.229316 7 6 0 6.977705 -5.279468 3.580820 8 6 0 6.502647 -6.512506 4.342529 9 6 0 6.363222 -7.549211 3.221782 10 6 0 5.255563 -8.576640 3.415898 11 8 0 6.154891 -6.817349 2.021925 12 6 0 4.914922 -4.745928 2.149541 13 1 0 6.903235 -5.033968 1.424998 14 1 0 8.054241 -5.362295 3.460384 15 1 0 6.766272 -4.356614 4.101161 16 1 0 5.539414 -6.335249 4.803011 17 1 0 7.312659 -8.074605 3.144123 18 1 0 5.350651 -9.356107 2.671308 19 1 0 5.386920 -9.030052 4.394293 20 8 0 3.888572 -8.283372 0.870091 21 1 0 4.459975 -7.526581 0.934787 22 1 0 5.016944 -3.675372 2.320916 23 1 0 4.221013 -5.158582 2.870189 24 1 0 4.477033 -4.888752 1.166130 25 15 0 7.526026 -6.316634 6.781789 26 8 0 8.765072 -6.828165 7.382006 27 8 0 6.237448 -7.023941 7.508770 28 8 0 7.191134 -4.875817 6.696506 29 1 0 5.594325 -6.343966 7.652611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.476705 0.000000 3 O 1.473828 2.592735 0.000000 4 O 1.650112 2.483541 2.565815 0.000000 5 O 5.652551 6.299995 6.404969 4.053480 0.000000 6 C 4.465283 4.672467 5.764861 3.595736 3.619153 7 C 5.285230 5.557505 6.469383 4.014615 2.450165 8 C 4.579849 5.086566 5.550922 3.056736 1.400266 9 C 3.698488 4.540895 4.561019 2.400997 2.391768 10 C 2.667179 3.783512 3.215211 1.396500 3.280161 11 O 3.593391 4.211869 4.715817 2.778343 3.507961 12 C 4.119585 3.841553 5.566028 3.555005 4.597111 13 H 5.243791 5.445125 6.529929 4.551649 4.356595 14 H 6.085945 6.496230 7.190305 4.817089 2.520503 15 H 5.872778 5.913451 7.117874 4.606553 2.952799 16 H 4.225652 4.534180 5.217294 2.669240 2.049604 17 H 4.520539 5.509591 5.190289 3.318989 2.410451 18 H 2.693636 4.046456 2.930277 2.053806 4.098423 19 H 3.397970 4.480190 3.652668 2.034809 3.025664 20 O 1.638137 2.554083 2.498666 2.504503 5.806885 21 H 2.151799 2.797819 3.285035 2.498540 5.295038 22 H 5.124039 4.669841 6.580713 4.526549 5.051035 23 H 3.513247 3.129736 4.938553 2.855395 4.406743 24 H 3.926748 3.558066 5.377755 3.802983 5.481374 25 P 6.830019 7.289983 7.566395 5.186568 1.636955 26 O 7.982053 8.586794 8.590527 6.342104 2.491029 27 O 6.423137 6.853306 6.967614 4.812884 2.517860 28 O 7.127345 7.306280 8.072631 5.558704 2.541789 29 H 6.418080 6.644683 7.055868 4.864186 3.056132 6 7 8 9 10 6 C 0.000000 7 C 1.527215 0.000000 8 C 2.389636 1.525209 0.000000 9 C 2.351324 2.378703 1.533059 0.000000 10 C 3.525265 3.723481 2.583508 1.523220 0.000000 11 O 1.418987 2.339285 2.366235 1.420803 2.418069 12 C 1.524499 2.566768 3.232780 3.332517 4.048957 13 H 1.087806 2.171033 3.295229 3.137913 4.385092 14 H 2.159961 1.086414 2.123348 2.774721 4.262228 15 H 2.206591 1.080333 2.185321 3.335930 4.534362 16 H 2.830550 2.162661 1.082257 2.157000 2.651129 17 H 2.992256 2.848804 2.128955 1.087888 2.134840 18 H 4.069251 4.482577 3.493729 2.143174 1.082139 19 H 4.303891 4.154421 2.754190 2.126226 1.086321 20 O 3.971336 5.090603 4.693313 3.491896 2.904446 21 H 3.070924 4.288353 4.100435 2.975434 2.809181 22 H 2.155365 2.829322 3.787289 4.198886 5.027758 23 H 2.172452 2.849379 3.034263 3.229208 3.612646 24 H 2.159569 3.498107 4.102342 3.855056 4.389543 25 P 4.804379 3.409190 2.652482 3.942716 4.646703 26 O 5.891447 4.476847 3.802187 4.857598 5.577081 27 O 5.518116 4.361187 3.218225 4.320878 4.486264 28 O 4.591360 3.148966 2.948554 4.461635 5.310830 29 H 5.544179 4.430167 3.436582 4.655756 4.800971 11 12 13 14 15 11 O 0.000000 12 C 2.417560 0.000000 13 H 2.024053 2.135725 0.000000 14 H 2.791752 3.457390 2.361231 0.000000 15 H 3.279059 2.718066 2.763950 1.755236 0.000000 16 H 2.888888 3.155446 3.868374 3.012248 2.431618 17 H 2.044614 4.221188 3.516887 2.829591 3.877875 18 H 2.741129 4.660027 4.758644 4.886979 5.389192 19 H 3.333761 4.859569 5.204288 4.630251 4.881553 20 O 2.934646 3.899218 4.467074 5.709213 5.842979 21 H 2.134858 3.068328 3.524620 4.897093 5.039208 22 H 3.355047 1.088975 2.491294 3.656401 2.587182 23 H 2.685321 1.082186 3.049331 3.883744 2.938841 24 H 2.695753 1.085929 2.444291 4.276011 3.760079 25 P 4.978658 5.544611 5.543313 3.495927 3.406563 26 O 5.961848 6.821881 6.493961 4.246548 4.568118 27 O 5.491353 5.971579 6.435491 4.738273 4.359596 28 O 5.166726 5.086542 5.281733 3.384391 2.680652 29 H 5.678288 5.770537 6.497115 4.958793 4.235070 16 17 18 19 20 16 H 0.000000 17 H 2.986915 0.000000 18 H 3.702076 2.390664 0.000000 19 H 2.729884 2.486820 1.753939 0.000000 20 O 4.689171 4.115723 2.555938 3.901612 0.000000 21 H 4.188988 3.649561 2.675065 3.884306 0.950484 22 H 3.675420 5.030032 5.701305 5.753987 4.961026 23 H 2.618879 4.258697 4.351419 4.320939 3.724946 24 H 4.055603 4.701371 4.794375 5.329100 3.457944 25 P 2.804022 4.045813 5.555781 4.199828 7.214382 26 O 4.159213 4.650029 6.343456 5.018630 8.264558 27 O 2.877964 4.616288 5.443017 3.801032 7.153701 28 O 2.905761 4.781887 6.297824 5.080654 7.514351 29 H 2.850142 5.125841 5.826298 4.227850 7.257649 21 22 23 24 25 21 H 0.000000 22 H 4.130784 0.000000 23 H 3.067622 1.770627 0.000000 24 H 2.648010 1.759922 1.744183 0.000000 25 P 6.712084 5.759440 5.250220 6.547583 0.000000 26 O 7.783847 7.042953 6.617588 7.796520 1.468727 27 O 6.828565 6.294153 5.390919 6.920056 1.639883 28 O 6.905301 5.031298 4.852039 6.160485 1.481682 29 H 6.914802 5.990136 5.114947 6.740952 2.119091 26 27 28 29 26 O 0.000000 27 O 2.538362 0.000000 28 O 2.599779 2.486710 0.000000 29 H 3.218899 0.946923 2.370527 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.309496 0.800977 0.296200 2 8 0 3.616453 0.252832 1.632602 3 8 0 3.892925 2.056439 -0.209364 4 8 0 1.662089 0.866898 0.228551 5 8 0 -2.208375 0.189085 -0.766824 6 6 0 0.247974 -2.409875 -0.210029 7 6 0 -1.197353 -1.934180 -0.079155 8 6 0 -1.075022 -0.419893 -0.214195 9 6 0 0.098980 -0.277590 -1.189767 10 6 0 0.974487 0.951774 -0.983972 11 8 0 0.872105 -1.462842 -1.062738 12 6 0 1.001948 -2.512990 1.110951 13 1 0 0.299815 -3.372667 -0.713682 14 1 0 -1.789706 -2.291881 -0.916689 15 1 0 -1.687866 -2.236439 0.834713 16 1 0 -0.822673 0.033878 0.735380 17 1 0 -0.315297 -0.242880 -2.195087 18 1 0 1.658002 1.052609 -1.816837 19 1 0 0.328483 1.825075 -0.973047 20 8 0 3.574002 -0.336997 -0.852079 21 1 0 2.941971 -1.040233 -0.755042 22 1 0 0.511317 -3.232581 1.764662 23 1 0 1.063034 -1.556852 1.614136 24 1 0 2.020039 -2.851245 0.942672 25 15 0 -3.514544 0.556022 0.149092 26 8 0 -4.598658 0.890145 -0.783762 27 8 0 -2.987338 1.924710 0.882552 28 8 0 -3.645031 -0.448017 1.230877 29 1 0 -2.862862 1.716715 1.797925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7464707 0.2027090 0.1824041 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1708.7249330202 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.93D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 -0.006159 0.000696 -0.000042 Ang= -0.71 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.003508 0.000481 0.002563 Ang= 0.50 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) = -1589.61290937 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 15 -0.000898952 0.002352782 -0.000933132 2 8 0.001501559 -0.002154362 0.000378145 3 8 0.000789059 -0.000016412 0.000076550 4 8 0.000777659 -0.000056085 -0.001138687 5 8 -0.000208834 0.000959830 -0.000883576 6 6 0.000333862 -0.000076590 0.000121181 7 6 0.000121995 0.000221986 0.000112058 8 6 0.001071034 -0.000269795 0.000830600 9 6 0.000487029 -0.001413054 0.000102279 10 6 -0.001918099 0.000560344 -0.000357392 11 8 0.000437068 0.001988244 0.000884218 12 6 0.000042965 0.000553801 -0.000582056 13 1 0.000291894 -0.000091216 0.000097494 14 1 -0.000185532 0.000256102 0.000073287 15 1 -0.000328166 -0.000093858 -0.000066806 16 1 -0.000180975 0.000078110 0.000015915 17 1 -0.000164047 0.000076274 0.000329751 18 1 -0.000546624 -0.000432009 -0.000573323 19 1 0.000012068 0.000132234 -0.000057483 20 8 -0.001633255 -0.000111890 0.001476655 21 1 0.000562849 -0.000959727 0.000458935 22 1 -0.000098588 -0.000144680 0.000020354 23 1 0.000217181 -0.000265452 0.000256173 24 1 -0.000151995 -0.000462807 0.000110720 25 15 -0.000745155 -0.000109056 0.000235009 26 8 0.000067267 -0.000360856 -0.000586382 27 8 0.000367009 0.000387285 0.000989830 28 8 0.000236161 -0.000208484 -0.000387860 29 1 -0.000256438 -0.000340658 -0.001002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352782 RMS 0.000715261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622705 RMS 0.000618785 Search for a local minimum. Step number 27 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 27 DE= -2.49D-05 DEPred=-1.21D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 1.1521D+00 1.2249D+00 Trust test= 2.06D+00 RLast= 4.08D-01 DXMaxT set to 1.15D+00 ITU= 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00243 0.00334 0.00397 0.00624 Eigenvalues --- 0.00632 0.01151 0.02180 0.02625 0.03059 Eigenvalues --- 0.03207 0.03539 0.04189 0.04531 0.04973 Eigenvalues --- 0.05239 0.05397 0.05492 0.05647 0.05920 Eigenvalues --- 0.06054 0.06604 0.06782 0.06890 0.07579 Eigenvalues --- 0.07808 0.08528 0.11620 0.12378 0.13946 Eigenvalues --- 0.15531 0.15815 0.15894 0.15987 0.16006 Eigenvalues --- 0.16109 0.16466 0.16727 0.17045 0.17903 Eigenvalues --- 0.18507 0.18986 0.20107 0.20763 0.21169 Eigenvalues --- 0.22336 0.23546 0.23746 0.23986 0.24342 Eigenvalues --- 0.25470 0.26023 0.26553 0.27092 0.28293 Eigenvalues --- 0.29043 0.30629 0.33011 0.33819 0.33966 Eigenvalues --- 0.33974 0.34017 0.34633 0.34760 0.34899 Eigenvalues --- 0.35188 0.35449 0.36000 0.39339 0.39971 Eigenvalues --- 0.42164 0.44331 0.46886 0.48519 0.52336 Eigenvalues --- 0.54358 0.58086 0.61873 0.64819 1.13994 Eigenvalues --- 1.28232 RFO step: Lambda=-7.92981336D-04 EMin= 2.26773284D-03 Quartic linear search produced a step of -0.46350. Iteration 1 RMS(Cart)= 0.09277732 RMS(Int)= 0.00362316 Iteration 2 RMS(Cart)= 0.00706294 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00003476 RMS(Int)= 0.00003326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79057 -0.00262 -0.00073 -0.00268 -0.00341 2.78716 R2 2.78513 -0.00021 -0.00024 -0.00086 -0.00110 2.78404 R3 3.11826 -0.00105 -0.00534 0.01840 0.01306 3.13132 R4 3.09563 -0.00223 0.00016 0.00200 0.00216 3.09779 R5 2.63900 -0.00142 -0.00252 0.00747 0.00494 2.64395 R6 2.64612 -0.00157 0.00019 -0.00311 -0.00292 2.64320 R7 3.09340 -0.00096 0.00065 -0.00128 -0.00063 3.09277 R8 2.88602 -0.00052 0.00070 -0.00332 -0.00269 2.88333 R9 2.68150 -0.00057 -0.00312 0.00802 0.00492 2.68642 R10 2.88089 -0.00014 -0.00011 0.00072 0.00061 2.88149 R11 2.05566 0.00006 0.00052 -0.00120 -0.00068 2.05498 R12 2.88223 0.00014 0.00069 0.00337 0.00404 2.88627 R13 2.05302 -0.00021 0.00002 -0.00336 -0.00333 2.04969 R14 2.04153 -0.00005 -0.00093 0.00440 0.00347 2.04500 R15 2.89706 0.00020 0.00188 0.00070 0.00260 2.89966 R16 2.04517 0.00018 -0.00007 0.00059 0.00052 2.04569 R17 2.87847 0.00136 0.00002 0.00211 0.00213 2.88060 R18 2.68493 0.00018 0.00029 -0.00046 -0.00012 2.68481 R19 2.05581 -0.00020 -0.00101 0.00086 -0.00015 2.05566 R20 2.04495 0.00066 0.00047 0.00246 0.00293 2.04788 R21 2.05285 -0.00011 0.00036 -0.00386 -0.00350 2.04935 R22 2.05787 -0.00015 -0.00010 0.00064 0.00054 2.05841 R23 2.04504 0.00013 -0.00053 0.00257 0.00204 2.04707 R24 2.05211 0.00002 0.00072 -0.00341 -0.00269 2.04942 R25 1.79615 -0.00039 -0.00063 0.00266 0.00203 1.79819 R26 2.77549 -0.00006 0.00428 -0.01908 -0.01480 2.76069 R27 3.09893 -0.00011 -0.00194 0.00523 0.00330 3.10223 R28 2.79997 -0.00023 -0.00045 0.00048 0.00002 2.80000 R29 1.78943 -0.00022 -0.00013 0.00038 0.00026 1.78968 A1 2.14641 0.00034 0.00339 -0.00782 -0.00444 2.14197 A2 1.83326 -0.00013 -0.00036 0.00569 0.00533 1.83858 A3 1.92085 0.00139 -0.00136 -0.00125 -0.00264 1.91821 A4 1.92529 -0.00040 0.00294 -0.01621 -0.01328 1.91201 A5 1.86229 -0.00098 -0.00152 0.00577 0.00428 1.86657 A6 1.73171 -0.00033 -0.00487 0.01948 0.01461 1.74632 A7 2.12892 -0.00091 -0.00073 -0.00283 -0.00356 2.12535 A8 2.12057 -0.00079 -0.00328 0.01073 0.00745 2.12802 A9 1.83369 0.00015 0.00186 -0.00055 0.00125 1.83494 A10 1.99859 0.00033 -0.00023 0.00102 0.00079 1.99939 A11 1.93956 -0.00020 -0.00258 0.00375 0.00114 1.94069 A12 1.92657 -0.00071 0.00036 -0.00591 -0.00547 1.92109 A13 1.86660 0.00019 0.00309 -0.01275 -0.00967 1.85693 A14 1.89416 0.00023 -0.00210 0.01260 0.01048 1.90463 A15 1.79851 -0.00035 0.00331 0.00210 0.00537 1.80388 A16 1.92558 -0.00004 0.00058 0.00497 0.00549 1.93107 A17 1.99878 0.00017 -0.00112 -0.00839 -0.00944 1.98934 A18 1.87797 0.00016 0.00040 0.00059 0.00102 1.87899 A19 1.97044 0.00010 -0.00046 -0.00028 -0.00076 1.96968 A20 1.88857 -0.00004 -0.00239 0.00157 -0.00081 1.88776 A21 1.98429 -0.00025 0.00217 -0.01474 -0.01265 1.97164 A22 1.90531 -0.00028 -0.00330 0.00587 0.00266 1.90797 A23 1.93120 0.00032 -0.00272 0.00917 0.00642 1.93762 A24 1.78229 0.00073 0.00306 0.00830 0.01145 1.79374 A25 1.93617 -0.00024 0.00197 -0.00810 -0.00614 1.93003 A26 1.91863 -0.00029 -0.00100 -0.00021 -0.00124 1.91739 A27 2.01429 -0.00039 -0.00027 0.00414 0.00381 2.01810 A28 1.85706 -0.00104 0.00340 -0.00753 -0.00406 1.85301 A29 1.87486 0.00014 0.00103 -0.00371 -0.00267 1.87219 A30 1.92670 0.00128 -0.00070 -0.00534 -0.00608 1.92062 A31 1.89439 -0.00005 -0.00083 0.00368 0.00287 1.89727 A32 1.89278 0.00005 -0.00278 0.00924 0.00648 1.89927 A33 1.92971 0.00145 -0.00097 -0.00082 -0.00177 1.92794 A34 1.94219 -0.00109 -0.00359 0.00504 0.00148 1.94367 A35 1.91021 -0.00021 0.00503 -0.01059 -0.00555 1.90465 A36 1.91162 0.00105 -0.00442 0.01159 0.00718 1.91881 A37 1.88428 -0.00142 0.00410 -0.00609 -0.00200 1.88229 A38 1.88435 0.00018 0.00005 0.00050 0.00053 1.88488 A39 1.95104 0.00074 0.00028 0.00809 0.00852 1.95955 A40 1.91987 0.00031 -0.00067 0.00637 0.00569 1.92556 A41 1.95094 -0.00068 0.00083 -0.01120 -0.01039 1.94055 A42 1.92887 -0.00003 -0.00027 0.00037 0.00006 1.92893 A43 1.90725 0.00014 0.00000 0.00151 0.00153 1.90877 A44 1.88556 0.00014 -0.00158 0.01037 0.00876 1.89432 A45 1.86956 0.00014 0.00165 -0.00701 -0.00541 1.86416 A46 1.91244 0.00013 -0.00052 -0.00520 -0.00572 1.90672 A47 1.85938 -0.00054 -0.00258 0.00481 0.00223 1.86161 A48 1.75261 0.00024 0.00166 -0.00399 -0.00234 1.75027 A49 1.90380 -0.00079 -0.00137 -0.00341 -0.00478 1.89902 A50 1.90870 0.00039 0.00078 -0.00777 -0.00698 1.90171 A51 2.15661 0.00031 0.00193 -0.00345 -0.00151 2.15510 A52 1.84142 0.00041 -0.00034 0.01330 0.01296 1.85438 A53 1.86637 -0.00006 -0.00052 0.01702 0.01649 1.88287 D1 -2.80512 0.00010 0.00235 -0.10793 -0.10561 -2.91073 D2 1.13123 0.00006 -0.00400 -0.09024 -0.09428 1.03695 D3 -0.81914 0.00143 -0.00097 -0.10048 -0.10139 -0.92053 D4 1.17197 0.00043 -0.01864 0.02410 0.00546 1.17743 D5 -2.74444 0.00118 -0.01647 0.01746 0.00097 -2.74347 D6 -0.74477 0.00030 -0.01569 0.00948 -0.00619 -0.75096 D7 2.04280 0.00235 0.05080 0.12925 0.18004 2.22284 D8 -0.08571 0.00076 0.05947 0.11161 0.17109 0.08538 D9 -2.16693 0.00136 0.05843 0.11467 0.17309 -1.99384 D10 1.44117 -0.00036 -0.00421 0.00750 0.00325 1.44441 D11 -2.86493 0.00023 -0.00130 0.01304 0.01177 -2.85316 D12 -0.75123 -0.00010 -0.00634 0.02240 0.01608 -0.73515 D13 -2.92529 0.00014 -0.01950 -0.04668 -0.06617 -2.99147 D14 1.36882 -0.00020 -0.02016 -0.03815 -0.05832 1.31051 D15 -0.56083 -0.00050 -0.02005 -0.05002 -0.07007 -0.63090 D16 -0.53394 0.00035 0.00692 0.02019 0.02702 -0.50692 D17 1.46682 0.00033 0.00934 0.02406 0.03335 1.50017 D18 -2.68079 0.00037 0.00584 0.02387 0.02966 -2.65113 D19 1.58270 -0.00025 0.00854 0.01303 0.02153 1.60423 D20 -2.69973 -0.00026 0.01096 0.01690 0.02786 -2.67186 D21 -0.56415 -0.00022 0.00745 0.01672 0.02417 -0.53998 D22 -2.54662 0.00014 0.00351 0.03367 0.03714 -2.50948 D23 -0.54585 0.00012 0.00593 0.03754 0.04347 -0.50238 D24 1.58972 0.00017 0.00243 0.03736 0.03978 1.62950 D25 0.27245 0.00008 0.01074 -0.01718 -0.00642 0.26603 D26 -1.89072 -0.00000 0.00964 -0.01467 -0.00503 -1.89575 D27 2.33509 0.00001 0.01015 -0.01913 -0.00902 2.32606 D28 1.06547 0.00005 0.00566 0.03056 0.03622 1.10170 D29 -1.05660 0.00012 0.00556 0.03177 0.03736 -1.01924 D30 -3.13715 0.00040 0.00312 0.04765 0.05078 -3.08636 D31 3.13023 -0.00005 0.00816 0.02629 0.03444 -3.11851 D32 1.00816 0.00001 0.00806 0.02750 0.03558 1.04374 D33 -1.07239 0.00030 0.00561 0.04339 0.04900 -1.02339 D34 -1.11258 -0.00010 0.01086 0.01496 0.02578 -1.08680 D35 3.04853 -0.00003 0.01076 0.01617 0.02692 3.07545 D36 0.96799 0.00025 0.00831 0.03205 0.04034 1.00832 D37 2.62784 -0.00025 -0.02201 -0.00577 -0.02786 2.59997 D38 0.57803 -0.00024 -0.02097 -0.01086 -0.03191 0.54611 D39 -1.46560 -0.00020 -0.02235 -0.01156 -0.03393 -1.49953 D40 0.59295 -0.00010 -0.02440 -0.01262 -0.03706 0.55589 D41 -1.45686 -0.00010 -0.02336 -0.01770 -0.04111 -1.49797 D42 2.78270 -0.00006 -0.02474 -0.01840 -0.04313 2.73957 D43 -1.48973 -0.00022 -0.02143 -0.01480 -0.03627 -1.52600 D44 2.74364 -0.00022 -0.02039 -0.01988 -0.04032 2.70332 D45 0.70002 -0.00017 -0.02177 -0.02058 -0.04234 0.65768 D46 1.60204 -0.00021 0.02310 0.02309 0.04617 1.64821 D47 -2.53758 0.00040 0.02460 0.01325 0.03778 -2.49980 D48 -0.51330 0.00001 0.02357 0.01842 0.04197 -0.47132 D49 -2.57550 -0.00023 0.02572 0.01318 0.03890 -2.53660 D50 -0.43194 0.00038 0.02721 0.00334 0.03051 -0.40143 D51 1.59235 -0.00001 0.02619 0.00851 0.03470 1.62705 D52 -0.51929 -0.00024 0.02915 0.00814 0.03729 -0.48200 D53 1.62426 0.00036 0.03064 -0.00170 0.02891 1.65317 D54 -2.63464 -0.00002 0.02962 0.00346 0.03310 -2.60154 D55 1.16759 -0.00030 -0.02396 0.03619 0.01225 1.17984 D56 -2.96921 0.00001 -0.03203 0.04984 0.01781 -2.95140 D57 -0.92153 -0.00001 -0.03210 0.05334 0.02125 -0.90028 D58 -0.93852 0.00036 -0.02771 0.04729 0.01957 -0.91895 D59 1.20786 0.00066 -0.03577 0.06093 0.02513 1.23300 D60 -3.02764 0.00065 -0.03585 0.06443 0.02858 -2.99907 D61 -3.01085 -0.00041 -0.02342 0.03693 0.01352 -2.99733 D62 -0.86446 -0.00011 -0.03149 0.05057 0.01908 -0.84538 D63 1.18322 -0.00013 -0.03156 0.05407 0.02252 1.20574 D64 0.10391 -0.00029 -0.02418 0.00866 -0.01548 0.08843 D65 2.30159 -0.00066 -0.02267 0.00536 -0.01728 2.28431 D66 -1.90829 0.00005 -0.02575 0.01232 -0.01343 -1.92171 D67 -1.93380 0.00070 0.02015 0.11022 0.13038 -1.80341 D68 2.39818 0.00106 0.02200 0.10930 0.13129 2.52947 D69 0.04407 0.00006 0.01918 0.10925 0.12844 0.17251 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.376480 0.001800 NO RMS Displacement 0.091855 0.001200 NO Predicted change in Energy=-6.521857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.853691 -8.418621 2.204891 2 8 0 1.856982 -7.332824 2.150583 3 8 0 2.495765 -9.813519 2.515714 4 8 0 4.015230 -7.894959 3.264292 5 8 0 7.451364 -6.964810 5.292937 6 6 0 6.333464 -5.368745 2.255670 7 6 0 6.984632 -5.240908 3.629600 8 6 0 6.519883 -6.499905 4.358794 9 6 0 6.388231 -7.521568 3.221531 10 6 0 5.256473 -8.531801 3.370492 11 8 0 6.213967 -6.767256 2.030249 12 6 0 4.967761 -4.701013 2.137065 13 1 0 6.986032 -4.986557 1.474240 14 1 0 8.065049 -5.288654 3.546617 15 1 0 6.726629 -4.331088 4.155669 16 1 0 5.554484 -6.337583 4.820886 17 1 0 7.331195 -8.060514 3.160847 18 1 0 5.362015 -9.316749 2.630830 19 1 0 5.341264 -8.983458 4.352779 20 8 0 3.724507 -8.446827 0.816320 21 1 0 4.260751 -7.662343 0.766370 22 1 0 5.058083 -3.625770 2.286013 23 1 0 4.269754 -5.106332 2.859538 24 1 0 4.541750 -4.878551 1.155663 25 15 0 7.548604 -6.340427 6.802647 26 8 0 8.746523 -6.909775 7.415052 27 8 0 6.222793 -7.023782 7.488355 28 8 0 7.277485 -4.885269 6.736090 29 1 0 5.546635 -6.362393 7.536266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474901 0.000000 3 O 1.473249 2.587511 0.000000 4 O 1.657023 2.492866 2.559299 0.000000 5 O 5.726097 6.427047 6.355003 4.097267 0.000000 6 C 4.627434 4.889534 5.878058 3.573974 3.608617 7 C 5.402992 5.732050 6.503802 3.999348 2.440567 8 C 4.664947 5.226145 5.529060 3.068778 1.398720 9 C 3.785661 4.659910 4.571926 2.402578 2.393942 10 C 2.672975 3.805556 3.161479 1.399117 3.311918 11 O 3.748194 4.395186 4.831192 2.762068 3.495041 12 C 4.277207 4.074746 5.691384 3.518416 4.610053 13 H 5.421176 5.680630 6.674333 4.526451 4.325791 14 H 6.225364 6.683384 7.249419 4.824268 2.497147 15 H 5.959287 6.061704 7.116650 4.565897 2.958903 16 H 4.297491 4.668248 5.172205 2.686579 2.052901 17 H 4.592399 5.614015 5.183686 3.321706 2.400170 18 H 2.698101 4.056088 2.911258 2.058298 4.121141 19 H 3.334739 4.440100 3.487216 2.031748 3.067793 20 O 1.639282 2.551256 2.503117 2.526192 6.010486 21 H 2.149678 2.793336 3.286781 2.520715 5.581789 22 H 5.276110 4.899759 6.701229 4.502283 5.091029 23 H 3.661291 3.358772 5.042108 2.829320 4.415655 24 H 4.059867 3.771114 5.512686 3.717830 5.471322 25 P 6.892058 7.417622 7.481400 5.236531 1.636623 26 O 8.009236 8.680978 8.456194 6.370599 2.486733 27 O 6.419611 6.902726 6.811793 4.845099 2.516490 28 O 7.251641 7.509944 8.060029 5.635062 2.537206 29 H 6.316927 6.600065 6.813517 4.789960 3.003901 6 7 8 9 10 6 C 0.000000 7 C 1.525794 0.000000 8 C 2.395288 1.527347 0.000000 9 C 2.360198 2.392410 1.534436 0.000000 10 C 3.522451 3.726077 2.588734 1.524348 0.000000 11 O 1.421594 2.341279 2.363722 1.420741 2.413849 12 C 1.524821 2.566499 3.252872 3.339061 4.034803 13 H 1.087449 2.170317 3.290618 3.136347 4.376745 14 H 2.161329 1.084650 2.124688 2.811281 4.293847 15 H 2.200297 1.082167 2.188098 3.341600 4.519275 16 H 2.850577 2.160366 1.082531 2.157520 2.647082 17 H 3.010055 2.879238 2.128098 1.087808 2.137881 18 H 4.083037 4.499212 3.501588 2.150516 1.083689 19 H 4.295169 4.150943 2.749038 2.124379 1.084469 20 O 4.284037 5.368508 4.914647 3.706287 2.979587 21 H 3.431435 4.634756 4.400051 3.251738 2.920423 22 H 2.159972 2.850524 3.833267 4.221578 5.028378 23 H 2.166198 2.825184 3.041857 3.233008 3.601183 24 H 2.158829 3.495617 4.099005 3.829208 4.331574 25 P 4.805802 3.405177 2.656336 3.945372 4.672866 26 O 5.900581 4.496557 3.803503 4.849893 5.583000 27 O 5.489297 4.318451 3.186983 4.298947 4.490511 28 O 4.604247 3.140465 2.971961 4.482519 5.358072 29 H 5.430574 4.311334 3.326026 4.546307 4.705761 11 12 13 14 15 11 O 0.000000 12 C 2.415326 0.000000 13 H 2.018940 2.143430 0.000000 14 H 2.812853 3.453310 2.355904 0.000000 15 H 3.273400 2.702818 2.772543 1.754777 0.000000 16 H 2.899516 3.197733 3.882607 3.004488 2.417118 17 H 2.049138 4.233226 3.523208 2.893193 3.906890 18 H 2.754348 4.658783 4.767147 4.936659 5.389259 19 H 3.326756 4.836138 5.192925 4.660523 4.858254 20 O 3.239134 4.161871 4.800403 6.022365 6.091248 21 H 2.492714 3.338884 3.884336 5.276064 5.353986 22 H 3.357144 1.089261 2.495536 3.660074 2.603293 23 H 2.688187 1.083265 3.051485 3.861292 2.883955 24 H 2.669909 1.084506 2.467320 4.277671 3.751459 25 P 4.973854 5.578180 5.526425 3.460445 3.423386 26 O 5.952332 6.856736 6.487784 4.249380 4.620949 27 O 5.464138 5.967132 6.395498 4.684215 4.314075 28 O 5.178599 5.149738 5.270889 3.309942 2.696132 29 H 5.561067 5.678613 6.380670 4.838659 4.116675 16 17 18 19 20 16 H 0.000000 17 H 2.980088 0.000000 18 H 3.702542 2.395143 0.000000 19 H 2.695411 2.496468 1.754030 0.000000 20 O 4.882036 4.319056 2.594349 3.925357 0.000000 21 H 4.457335 3.914037 2.725079 3.971799 0.951560 22 H 3.745120 5.059577 5.709511 5.749481 5.213541 23 H 2.648281 4.265020 4.355795 4.290689 3.953598 24 H 4.072869 4.682591 4.748321 5.264127 3.676362 25 P 2.811388 4.033444 5.571689 4.226087 7.409235 26 O 4.152856 4.628781 6.335392 5.027272 8.433650 27 O 2.834236 4.585923 5.440053 3.801218 7.265159 28 O 2.957356 4.781990 6.337207 5.120964 7.768657 29 H 2.715504 5.021210 5.729363 4.128770 7.267922 21 22 23 24 25 21 H 0.000000 22 H 4.386225 0.000000 23 H 3.303729 1.772698 0.000000 24 H 2.824891 1.764582 1.740418 0.000000 25 P 6.999577 5.828554 5.274652 6.562521 0.000000 26 O 8.055649 7.120135 6.636759 7.809349 1.460893 27 O 7.031532 6.321977 5.377445 6.894266 1.641628 28 O 7.242264 5.129841 4.911514 6.214938 1.481695 29 H 7.012478 5.940787 5.007983 6.627493 2.132266 26 27 28 29 26 O 0.000000 27 O 2.527367 0.000000 28 O 2.591850 2.500303 0.000000 29 H 3.248631 0.947059 2.412057 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.361185 0.821110 0.286748 2 8 0 3.736659 0.308527 1.617768 3 8 0 3.788964 2.141174 -0.208124 4 8 0 1.708664 0.715101 0.226252 5 8 0 -2.231507 0.183854 -0.763909 6 6 0 0.145060 -2.471128 -0.193717 7 6 0 -1.274336 -1.936767 -0.026917 8 6 0 -1.106494 -0.428838 -0.202331 9 6 0 0.068493 -0.330216 -1.184255 10 6 0 1.004985 0.854197 -0.975004 11 8 0 0.789341 -1.548415 -1.062297 12 6 0 0.930162 -2.601150 1.106970 13 1 0 0.146520 -3.429225 -0.708102 14 1 0 -1.913294 -2.292102 -0.828126 15 1 0 -1.736064 -2.201480 0.915325 16 1 0 -0.839871 0.036350 0.738087 17 1 0 -0.351822 -0.269929 -2.185768 18 1 0 1.678711 0.946207 -1.818810 19 1 0 0.399499 1.752778 -0.930170 20 8 0 3.760662 -0.273769 -0.866033 21 1 0 3.213132 -1.045885 -0.768488 22 1 0 0.452744 -3.324854 1.766375 23 1 0 1.006280 -1.647586 1.615287 24 1 0 1.943542 -2.932160 0.907852 25 15 0 -3.526160 0.612014 0.141125 26 8 0 -4.572492 1.022201 -0.792225 27 8 0 -2.930292 1.943948 0.893344 28 8 0 -3.727444 -0.406131 1.198616 29 1 0 -2.712402 1.702523 1.782815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7253855 0.1995680 0.1783066 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1697.9693079093 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.002607 -0.000555 0.004590 Ang= 0.61 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) = -1589.61228221 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 15 -0.001850874 0.000866956 0.007679305 2 8 0.002498419 0.000192391 -0.000452025 3 8 0.001483453 -0.000977884 -0.002088594 4 8 -0.000895435 -0.000884964 -0.007357300 5 8 -0.000595886 -0.001538695 -0.000558007 6 6 -0.000230656 -0.005525598 -0.001260126 7 6 -0.001744524 0.001307576 -0.000142416 8 6 0.001768099 0.001817088 0.001234356 9 6 -0.001048771 0.002760606 -0.002170948 10 6 -0.003238149 0.001450075 0.001163871 11 8 0.000598101 0.000718318 -0.000486577 12 6 0.000233810 -0.000943407 0.001346278 13 1 -0.000351591 0.001427121 -0.000037438 14 1 0.000476714 0.000102803 -0.000104029 15 1 0.000583326 -0.001328551 0.000014823 16 1 -0.000216632 -0.000620278 0.000753004 17 1 -0.000419743 -0.000010858 -0.000247493 18 1 -0.000263669 0.001048362 -0.000393354 19 1 0.000794607 -0.001727062 0.000738877 20 8 0.004033566 0.002754588 0.002846279 21 1 -0.001109321 -0.001340308 0.000561012 22 1 -0.000243051 -0.000408958 -0.000273188 23 1 0.000534680 0.000454011 0.000209712 24 1 0.000174667 0.000311956 -0.001278329 25 15 -0.008767629 0.004175823 -0.002800421 26 8 0.008235426 -0.004569889 0.003470962 27 8 0.000556216 0.001513215 0.000385784 28 8 -0.001506403 -0.000965575 -0.000211451 29 1 0.000511249 -0.000058860 -0.000542570 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767629 RMS 0.002325858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012861674 RMS 0.001981035 Search for a local minimum. Step number 28 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 28 27 DE= 6.27D-04 DEPred=-6.52D-04 R=-9.62D-01 Trust test=-9.62D-01 RLast= 4.91D-01 DXMaxT set to 5.76D-01 ITU= -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00245 0.00436 0.00618 0.00631 Eigenvalues --- 0.00739 0.01239 0.02436 0.02680 0.03089 Eigenvalues --- 0.03192 0.03961 0.04211 0.04645 0.04989 Eigenvalues --- 0.05310 0.05470 0.05566 0.05788 0.05966 Eigenvalues --- 0.06106 0.06639 0.06845 0.06946 0.07636 Eigenvalues --- 0.07939 0.08553 0.11624 0.12785 0.14028 Eigenvalues --- 0.15555 0.15762 0.15978 0.15990 0.16057 Eigenvalues --- 0.16153 0.16446 0.16825 0.17087 0.17911 Eigenvalues --- 0.18601 0.18970 0.20382 0.20932 0.22396 Eigenvalues --- 0.22835 0.23581 0.23968 0.24014 0.24720 Eigenvalues --- 0.25609 0.26030 0.26593 0.27279 0.28316 Eigenvalues --- 0.29538 0.30248 0.32863 0.33764 0.33852 Eigenvalues --- 0.33985 0.33995 0.34670 0.34715 0.34892 Eigenvalues --- 0.35205 0.35507 0.36003 0.39576 0.39906 Eigenvalues --- 0.42125 0.46200 0.46969 0.48502 0.54105 Eigenvalues --- 0.55950 0.59328 0.64278 0.68962 1.13616 Eigenvalues --- 1.28615 RFO step: Lambda=-3.41731631D-04 EMin= 1.93528295D-03 Quartic linear search produced a step of -0.72945. Iteration 1 RMS(Cart)= 0.06220815 RMS(Int)= 0.00129439 Iteration 2 RMS(Cart)= 0.00239570 RMS(Int)= 0.00002426 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00002417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78716 -0.00153 0.00249 -0.00256 -0.00008 2.78708 R2 2.78404 0.00012 0.00080 -0.00063 0.00016 2.78420 R3 3.13132 -0.00948 -0.00953 -0.00877 -0.01829 3.11303 R4 3.09779 -0.00136 -0.00158 -0.00212 -0.00370 3.09409 R5 2.64395 -0.00350 -0.00361 -0.00372 -0.00733 2.63662 R6 2.64320 -0.00073 0.00213 -0.00334 -0.00121 2.64199 R7 3.09277 0.00026 0.00046 -0.00030 0.00016 3.09293 R8 2.88333 0.00111 0.00196 0.00035 0.00234 2.88567 R9 2.68642 -0.00352 -0.00359 -0.00453 -0.00818 2.67825 R10 2.88149 -0.00088 -0.00044 -0.00060 -0.00104 2.88045 R11 2.05498 0.00032 0.00049 0.00049 0.00099 2.05597 R12 2.88627 -0.00025 -0.00295 0.00211 -0.00079 2.88548 R13 2.04969 0.00048 0.00243 -0.00056 0.00187 2.05156 R14 2.04500 -0.00125 -0.00253 -0.00136 -0.00389 2.04111 R15 2.89966 -0.00073 -0.00190 0.00302 0.00115 2.90081 R16 2.04569 0.00042 -0.00038 -0.00000 -0.00038 2.04531 R17 2.88060 -0.00173 -0.00155 0.00175 0.00020 2.88080 R18 2.68481 -0.00114 0.00008 0.00108 0.00111 2.68592 R19 2.05566 -0.00034 0.00011 -0.00144 -0.00133 2.05433 R20 2.04788 -0.00052 -0.00214 0.00126 -0.00088 2.04699 R21 2.04935 0.00145 0.00255 0.00046 0.00301 2.05236 R22 2.05841 -0.00046 -0.00039 -0.00030 -0.00070 2.05771 R23 2.04707 -0.00037 -0.00149 -0.00057 -0.00206 2.04502 R24 2.04942 0.00104 0.00196 0.00054 0.00250 2.05192 R25 1.79819 -0.00176 -0.00148 -0.00057 -0.00205 1.79613 R26 2.76069 0.00999 0.01080 0.00356 0.01436 2.77505 R27 3.10223 -0.00153 -0.00241 -0.00222 -0.00463 3.09760 R28 2.80000 -0.00066 -0.00002 -0.00072 -0.00074 2.79926 R29 1.78968 -0.00043 -0.00019 -0.00034 -0.00053 1.78916 A1 2.14197 0.00247 0.00324 0.00469 0.00792 2.14988 A2 1.83858 0.00129 -0.00389 0.00138 -0.00252 1.83606 A3 1.91821 0.00098 0.00193 0.00148 0.00339 1.92160 A4 1.91201 0.00463 0.00969 -0.00091 0.00873 1.92075 A5 1.86657 0.00021 -0.00312 -0.00079 -0.00393 1.86264 A6 1.74632 -0.01286 -0.01066 -0.00869 -0.01937 1.72696 A7 2.12535 -0.00514 0.00260 -0.00581 -0.00321 2.12214 A8 2.12802 -0.00191 -0.00543 -0.00544 -0.01087 2.11715 A9 1.83494 0.00058 -0.00092 0.00102 0.00014 1.83508 A10 1.99939 0.00006 -0.00058 0.00131 0.00072 2.00010 A11 1.94069 -0.00008 -0.00083 -0.00140 -0.00221 1.93849 A12 1.92109 -0.00066 0.00399 -0.00317 0.00081 1.92190 A13 1.85693 0.00045 0.00706 0.00228 0.00933 1.86626 A14 1.90463 -0.00030 -0.00764 -0.00000 -0.00763 1.89700 A15 1.80388 0.00011 -0.00392 0.00399 0.00018 1.80406 A16 1.93107 -0.00052 -0.00400 -0.00037 -0.00435 1.92672 A17 1.98934 0.00080 0.00688 -0.00077 0.00605 1.99539 A18 1.87899 0.00043 -0.00074 0.00088 0.00012 1.87911 A19 1.96968 -0.00077 0.00056 -0.00198 -0.00146 1.96822 A20 1.88776 -0.00008 0.00059 -0.00149 -0.00089 1.88687 A21 1.97164 0.00160 0.00923 0.00307 0.01231 1.98394 A22 1.90797 0.00041 -0.00194 -0.00359 -0.00564 1.90233 A23 1.93762 -0.00097 -0.00468 -0.00165 -0.00633 1.93129 A24 1.79374 -0.00170 -0.00835 0.00586 -0.00240 1.79134 A25 1.93003 0.00047 0.00448 -0.00068 0.00376 1.93379 A26 1.91739 0.00015 0.00090 -0.00272 -0.00184 1.91556 A27 2.01810 -0.00117 -0.00278 -0.00125 -0.00404 2.01406 A28 1.85301 0.00194 0.00296 0.00181 0.00479 1.85780 A29 1.87219 0.00040 0.00195 0.00086 0.00280 1.87499 A30 1.92062 -0.00104 0.00443 0.00201 0.00645 1.92707 A31 1.89727 0.00054 -0.00209 -0.00109 -0.00317 1.89409 A32 1.89927 -0.00064 -0.00473 -0.00248 -0.00722 1.89204 A33 1.92794 -0.00244 0.00129 0.00361 0.00489 1.93283 A34 1.94367 0.00101 -0.00108 -0.00539 -0.00645 1.93721 A35 1.90465 0.00085 0.00405 0.00366 0.00769 1.91234 A36 1.91881 -0.00138 -0.00524 -0.00136 -0.00660 1.91221 A37 1.88229 0.00239 0.00146 0.00027 0.00169 1.88398 A38 1.88488 -0.00031 -0.00039 -0.00067 -0.00105 1.88383 A39 1.95955 -0.00075 -0.00621 0.00335 -0.00292 1.95663 A40 1.92556 0.00028 -0.00415 0.00173 -0.00242 1.92314 A41 1.94055 -0.00012 0.00758 -0.00318 0.00441 1.94496 A42 1.92893 -0.00041 -0.00004 -0.00148 -0.00150 1.92742 A43 1.90877 -0.00015 -0.00111 0.00004 -0.00108 1.90769 A44 1.89432 -0.00022 -0.00639 0.00228 -0.00410 1.89022 A45 1.86416 0.00063 0.00394 0.00071 0.00468 1.86883 A46 1.90672 -0.00088 0.00417 -0.00208 0.00209 1.90881 A47 1.86161 -0.00105 -0.00163 -0.00181 -0.00343 1.85817 A48 1.75027 0.00196 0.00171 0.00248 0.00419 1.75447 A49 1.89902 -0.00068 0.00349 -0.00246 0.00103 1.90006 A50 1.90171 0.00039 0.00509 -0.00099 0.00410 1.90582 A51 2.15510 0.00160 0.00110 0.00325 0.00435 2.15945 A52 1.85438 -0.00203 -0.00945 -0.00049 -0.00994 1.84444 A53 1.88287 -0.00091 -0.01203 0.00017 -0.01186 1.87101 D1 -2.91073 0.00266 0.07704 -0.02561 0.05142 -2.85931 D2 1.03695 -0.00482 0.06877 -0.03201 0.03675 1.07370 D3 -0.92053 -0.00075 0.07396 -0.02687 0.04710 -0.87343 D4 1.17743 -0.00273 -0.00398 -0.02118 -0.02516 1.15227 D5 -2.74347 0.00152 -0.00071 -0.01440 -0.01513 -2.75860 D6 -0.75096 0.00135 0.00451 -0.01926 -0.01472 -0.76568 D7 2.22284 -0.00387 -0.13133 0.05364 -0.07771 2.14513 D8 0.08538 -0.00110 -0.12480 0.05656 -0.06826 0.01713 D9 -1.99384 -0.00188 -0.12626 0.05835 -0.06789 -2.06173 D10 1.44441 0.00077 -0.00237 -0.01167 -0.01407 1.43034 D11 -2.85316 -0.00016 -0.00859 -0.00496 -0.01353 -2.86669 D12 -0.73515 -0.00032 -0.01173 -0.01181 -0.02352 -0.75867 D13 -2.99147 0.00038 0.04827 -0.01250 0.03577 -2.95570 D14 1.31051 -0.00050 0.04254 -0.01183 0.03071 1.34122 D15 -0.63090 0.00112 0.05111 -0.01157 0.03954 -0.59136 D16 -0.50692 -0.00006 -0.01971 0.00796 -0.01172 -0.51865 D17 1.50017 0.00027 -0.02433 0.01092 -0.01339 1.48678 D18 -2.65113 0.00035 -0.02163 0.00812 -0.01350 -2.66464 D19 1.60423 -0.00044 -0.01571 0.00550 -0.01020 1.59403 D20 -2.67186 -0.00011 -0.02032 0.00845 -0.01186 -2.68373 D21 -0.53998 -0.00003 -0.01763 0.00566 -0.01198 -0.55196 D22 -2.50948 -0.00087 -0.02709 0.00538 -0.02170 -2.53118 D23 -0.50238 -0.00054 -0.03171 0.00834 -0.02337 -0.52575 D24 1.62950 -0.00046 -0.02902 0.00554 -0.02348 1.60602 D25 0.26603 -0.00017 0.00468 0.01859 0.02324 0.28927 D26 -1.89575 -0.00022 0.00367 0.01818 0.02183 -1.87392 D27 2.32606 0.00023 0.00658 0.01855 0.02514 2.35120 D28 1.10170 -0.00011 -0.02642 0.02078 -0.00565 1.09605 D29 -1.01924 -0.00003 -0.02726 0.02169 -0.00558 -1.02482 D30 -3.08636 -0.00047 -0.03704 0.02378 -0.01326 -3.09963 D31 -3.11851 0.00020 -0.02512 0.02070 -0.00442 -3.12293 D32 1.04374 0.00028 -0.02596 0.02161 -0.00436 1.03938 D33 -1.02339 -0.00016 -0.03574 0.02370 -0.01204 -1.03543 D34 -1.08680 0.00020 -0.01880 0.02165 0.00286 -1.08394 D35 3.07545 0.00027 -0.01964 0.02256 0.00292 3.07837 D36 1.00832 -0.00017 -0.02942 0.02466 -0.00476 1.00357 D37 2.59997 -0.00055 0.02032 -0.02783 -0.00744 2.59253 D38 0.54611 -0.00079 0.02328 -0.02853 -0.00518 0.54093 D39 -1.49953 -0.00025 0.02475 -0.02823 -0.00345 -1.50298 D40 0.55589 -0.00020 0.02703 -0.02970 -0.00265 0.55324 D41 -1.49797 -0.00044 0.02999 -0.03040 -0.00039 -1.49836 D42 2.73957 0.00010 0.03146 -0.03010 0.00135 2.74092 D43 -1.52600 0.00007 0.02646 -0.02723 -0.00075 -1.52675 D44 2.70332 -0.00016 0.02941 -0.02794 0.00151 2.70483 D45 0.65768 0.00037 0.03088 -0.02764 0.00325 0.66093 D46 1.64821 -0.00039 -0.03368 0.03160 -0.00207 1.64614 D47 -2.49980 -0.00103 -0.02756 0.03473 0.00720 -2.49260 D48 -0.47132 -0.00062 -0.03062 0.03317 0.00257 -0.46875 D49 -2.53660 0.00074 -0.02837 0.03662 0.00825 -2.52835 D50 -0.40143 0.00010 -0.02226 0.03976 0.01752 -0.38391 D51 1.62705 0.00051 -0.02531 0.03820 0.01289 1.63994 D52 -0.48200 0.00045 -0.02720 0.03771 0.01051 -0.47149 D53 1.65317 -0.00019 -0.02109 0.04084 0.01978 1.67295 D54 -2.60154 0.00022 -0.02414 0.03928 0.01515 -2.58639 D55 1.17984 0.00042 -0.00893 -0.04092 -0.04984 1.13000 D56 -2.95140 -0.00090 -0.01299 -0.04621 -0.05920 -3.01060 D57 -0.90028 -0.00066 -0.01550 -0.04761 -0.06311 -0.96339 D58 -0.91895 -0.00051 -0.01428 -0.04397 -0.05825 -0.97720 D59 1.23300 -0.00183 -0.01833 -0.04926 -0.06761 1.16539 D60 -2.99907 -0.00158 -0.02085 -0.05065 -0.07152 -3.07059 D61 -2.99733 0.00056 -0.00986 -0.04147 -0.05132 -3.04866 D62 -0.84538 -0.00076 -0.01392 -0.04676 -0.06068 -0.90606 D63 1.20574 -0.00052 -0.01643 -0.04816 -0.06459 1.14114 D64 0.08843 0.00013 0.01129 -0.03715 -0.02588 0.06255 D65 2.28431 -0.00068 0.01260 -0.03625 -0.02364 2.26068 D66 -1.92171 -0.00102 0.00980 -0.03789 -0.02809 -1.94980 D67 -1.80341 0.00035 -0.09511 0.04433 -0.05077 -1.85419 D68 2.52947 0.00051 -0.09577 0.04557 -0.05021 2.47927 D69 0.17251 -0.00028 -0.09369 0.04247 -0.05122 0.12129 Item Value Threshold Converged? Maximum Force 0.012862 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.279324 0.001800 NO RMS Displacement 0.062988 0.001200 NO Predicted change in Energy=-2.295220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877353 -8.347412 2.222204 2 8 0 1.910680 -7.233535 2.216378 3 8 0 2.485426 -9.754124 2.417841 4 8 0 4.021235 -7.920749 3.328201 5 8 0 7.441743 -6.976427 5.292784 6 6 0 6.319359 -5.404574 2.239695 7 6 0 6.964949 -5.255997 3.615543 8 6 0 6.514119 -6.513767 4.354654 9 6 0 6.392646 -7.543212 3.222466 10 6 0 5.262979 -8.555069 3.377234 11 8 0 6.233076 -6.802080 2.020202 12 6 0 4.940091 -4.768012 2.113967 13 1 0 6.962141 -5.000582 1.460398 14 1 0 8.046723 -5.293011 3.531803 15 1 0 6.699372 -4.347516 4.135899 16 1 0 5.547115 -6.362255 4.816594 17 1 0 7.334937 -8.082831 3.170548 18 1 0 5.343904 -9.310004 2.604644 19 1 0 5.382940 -9.046076 4.338511 20 8 0 3.799728 -8.299015 0.870278 21 1 0 4.342011 -7.518588 0.886466 22 1 0 5.007945 -3.691605 2.263738 23 1 0 4.244879 -5.185746 2.830406 24 1 0 4.527454 -4.949480 1.126128 25 15 0 7.532552 -6.325067 6.791547 26 8 0 8.757353 -6.856649 7.402896 27 8 0 6.229679 -7.022684 7.500604 28 8 0 7.216114 -4.880491 6.705962 29 1 0 5.562499 -6.355442 7.578410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.474860 0.000000 3 O 1.473336 2.593123 0.000000 4 O 1.647343 2.482510 2.559048 0.000000 5 O 5.669367 6.334275 6.367573 4.056009 0.000000 6 C 4.528577 4.773059 5.800807 3.577339 3.612731 7 C 5.310997 5.604815 6.460168 3.981071 2.449561 8 C 4.597354 5.126591 5.521007 3.040998 1.398081 9 C 3.742265 4.603926 4.560912 2.403602 2.389157 10 C 2.658652 3.785756 3.173794 1.395240 3.302796 11 O 3.699964 4.348304 4.787229 2.802592 3.493002 12 C 4.132640 3.907253 5.565881 3.501202 4.608714 13 H 5.335458 5.574481 6.599533 4.545877 4.338337 14 H 6.145470 6.568637 7.215987 4.811550 2.510168 15 H 5.853993 5.911450 7.066858 4.537928 2.966593 16 H 4.218926 4.554548 5.160691 2.640554 2.047823 17 H 4.565021 5.572639 5.184356 3.321407 2.395710 18 H 2.675204 4.031067 2.898799 2.050127 4.131902 19 H 3.353335 4.454811 3.547660 2.035024 3.071279 20 O 1.637322 2.552594 2.497936 2.496706 5.879802 21 H 2.148574 2.785909 3.284759 2.495337 5.414603 22 H 5.120321 4.705376 6.568180 4.471280 5.088079 23 H 3.498023 3.165273 4.912836 2.788917 4.414724 24 H 3.933212 3.640475 5.378011 3.732804 5.473812 25 P 6.829323 7.304993 7.507411 5.183658 1.636706 26 O 7.977240 8.597613 8.519578 6.337686 2.489528 27 O 6.391753 6.827976 6.878566 4.805485 2.519069 28 O 7.137820 7.337629 8.032415 5.555149 2.537898 29 H 6.314024 6.546618 6.902962 4.784344 3.023452 6 7 8 9 10 6 C 0.000000 7 C 1.527030 0.000000 8 C 2.396100 1.526932 0.000000 9 C 2.354779 2.390271 1.535045 0.000000 10 C 3.512201 3.719862 2.586042 1.524453 0.000000 11 O 1.417267 2.339044 2.368918 1.421329 2.419833 12 C 1.524270 2.567666 3.247446 3.322713 4.005235 13 H 1.087971 2.170229 3.296539 3.145501 4.381300 14 H 2.160041 1.085641 2.125137 2.809816 4.291171 15 H 2.203945 1.080111 2.185136 3.337802 4.510245 16 H 2.855507 2.162541 1.082331 2.156578 2.638356 17 H 3.011801 2.885464 2.130214 1.087104 2.135120 18 H 4.041916 4.481594 3.500126 2.145488 1.083223 19 H 4.306093 4.170148 2.773520 2.126890 1.086062 20 O 4.074509 5.178326 4.764021 3.581515 2.914017 21 H 3.195338 4.409874 4.213793 3.108474 2.850685 22 H 2.157463 2.846852 3.821661 4.203741 4.995819 23 H 2.168016 2.831988 3.039148 3.213139 3.562006 24 H 2.158255 3.497502 4.100879 3.821128 4.313786 25 P 4.799845 3.398836 2.647879 3.939747 4.667056 26 O 5.891603 4.485403 3.800191 4.851722 5.594751 27 O 5.504860 4.330762 3.199516 4.312769 4.503876 28 O 4.585453 3.123263 2.947717 4.461270 5.328948 29 H 5.475296 4.345107 3.365003 4.590664 4.751626 11 12 13 14 15 11 O 0.000000 12 C 2.412061 0.000000 13 H 2.022452 2.137738 0.000000 14 H 2.802060 3.455003 2.356385 0.000000 15 H 3.273911 2.712950 2.766559 1.753353 0.000000 16 H 2.912695 3.195979 3.888509 3.006993 2.418722 17 H 2.043946 4.223704 3.544552 2.901766 3.910042 18 H 2.724313 4.586232 4.743323 4.929614 5.367340 19 H 3.336585 4.842163 5.209935 4.672474 4.883699 20 O 3.079662 3.913460 4.607467 5.844377 5.889530 21 H 2.318377 3.070851 3.678972 5.067139 5.115826 22 H 3.351912 1.088893 2.485489 3.661511 2.606939 23 H 2.687358 1.082177 3.048724 3.867490 2.903701 24 H 2.672199 1.085829 2.458058 4.276744 3.760095 25 P 4.968089 5.570012 5.522751 3.457665 3.414288 26 O 5.945448 6.848844 6.479279 4.235012 4.604813 27 O 5.484841 5.980171 6.411668 4.695188 4.324162 28 O 5.158993 5.126339 5.253081 3.306866 2.675127 29 H 5.616300 5.724287 6.420647 4.865712 4.144289 16 17 18 19 20 16 H 0.000000 17 H 2.977609 0.000000 18 H 3.690968 2.406328 0.000000 19 H 2.731009 2.470277 1.754274 0.000000 20 O 4.730519 4.223231 2.532707 3.885009 0.000000 21 H 4.270280 3.806969 2.676770 3.915785 0.950473 22 H 3.733651 5.051739 5.638750 5.754621 4.962836 23 H 2.650459 4.249383 4.274147 4.297872 3.705766 24 H 4.081076 4.677553 4.676192 5.275732 3.437212 25 P 2.800675 4.029941 5.588398 4.247600 7.272680 26 O 4.151989 4.630288 6.379171 5.056749 8.326678 27 O 2.847098 4.592918 5.476026 3.848365 7.175995 28 O 2.924191 4.771609 6.320330 5.130053 7.577150 29 H 2.761867 5.055161 5.789264 4.215293 7.203046 21 22 23 24 25 21 H 0.000000 22 H 4.121425 0.000000 23 H 3.038172 1.770831 0.000000 24 H 2.586917 1.762747 1.743626 0.000000 25 P 6.817187 5.814621 5.272332 6.558950 0.000000 26 O 7.899195 7.105386 6.637922 7.805585 1.468491 27 O 6.896089 6.325621 5.396714 6.915901 1.639179 28 O 7.006180 5.101256 4.892990 6.194207 1.481303 29 H 6.901059 5.970703 5.064371 6.684309 2.121599 26 27 28 29 26 O 0.000000 27 O 2.535005 0.000000 28 O 2.601218 2.488674 0.000000 29 H 3.238689 0.946781 2.381405 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.312635 0.822653 0.293066 2 8 0 3.634690 0.333663 1.646721 3 8 0 3.832006 2.089344 -0.251420 4 8 0 1.667666 0.803122 0.206831 5 8 0 -2.217996 0.172583 -0.770543 6 6 0 0.207763 -2.439403 -0.183132 7 6 0 -1.220227 -1.929032 -0.003717 8 6 0 -1.084635 -0.421881 -0.207749 9 6 0 0.079093 -0.321191 -1.203722 10 6 0 0.998896 0.879812 -1.015282 11 8 0 0.814427 -1.531912 -1.087048 12 6 0 1.019746 -2.518462 1.104436 13 1 0 0.216637 -3.416544 -0.661460 14 1 0 -1.860685 -2.311929 -0.792273 15 1 0 -1.667797 -2.183770 0.945719 16 1 0 -0.816489 0.068800 0.718950 17 1 0 -0.349524 -0.274725 -2.201682 18 1 0 1.700446 0.932122 -1.838971 19 1 0 0.387135 1.776858 -1.039525 20 8 0 3.639570 -0.336239 -0.816396 21 1 0 3.051119 -1.071360 -0.687084 22 1 0 0.565049 -3.229573 1.792375 23 1 0 1.093128 -1.551992 1.585744 24 1 0 2.032866 -2.847650 0.894085 25 15 0 -3.510744 0.577481 0.147969 26 8 0 -4.590887 0.925547 -0.784022 27 8 0 -2.954217 1.943767 0.862427 28 8 0 -3.653222 -0.414948 1.238401 29 1 0 -2.760367 1.729268 1.763984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7361220 0.2025929 0.1818313 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1706.4461857346 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Lowest energy guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 0.008555 -0.000888 0.000971 Ang= 0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005729 -0.000307 -0.003641 Ang= 0.78 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) = -1589.61319753 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 15 -0.000871112 0.000286906 0.001640432 2 8 0.000673859 -0.000717974 -0.000105682 3 8 0.000201970 -0.000247584 -0.000808090 4 8 0.000390599 0.001770305 -0.001040850 5 8 0.000489550 0.000514215 0.000322966 6 6 -0.000031156 -0.001294920 0.000215634 7 6 0.000103827 -0.000001324 -0.000115920 8 6 -0.000403775 -0.000267319 -0.000487437 9 6 -0.000534001 0.000612469 -0.000760761 10 6 0.000247117 -0.000565964 -0.000235204 11 8 -0.000795079 -0.000298017 -0.000182193 12 6 0.000387013 0.000140364 0.000503788 13 1 0.000045922 -0.000012519 0.000002462 14 1 0.000055884 0.000106093 0.000020117 15 1 -0.000089713 0.000028709 0.000139423 16 1 -0.000175121 0.000116271 0.000145871 17 1 -0.000111432 -0.000204093 0.000032092 18 1 0.000334341 0.000310705 0.000192721 19 1 0.000091152 -0.000096523 0.000306782 20 8 0.000143835 0.001235049 -0.000196852 21 1 0.000262212 -0.001365084 0.000280035 22 1 -0.000308893 -0.000096266 -0.000198388 23 1 -0.000152388 0.000109632 0.000320040 24 1 0.000085642 0.000315582 -0.000336211 25 15 -0.000128992 -0.000358161 0.000484457 26 8 0.000056019 -0.000155823 -0.000285057 27 8 0.000244002 0.000250636 0.000818203 28 8 -0.000003099 0.000049931 -0.000092149 29 1 -0.000208181 -0.000165297 -0.000580227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770305 RMS 0.000498719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828518 RMS 0.000417982 Search for a local minimum. Step number 29 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 22 25 28 27 29 DE= -2.88D-04 DEPred=-2.30D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 9.6884D-01 1.0844D+00 Trust test= 1.26D+00 RLast= 3.61D-01 DXMaxT set to 9.69D-01 ITU= 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00256 0.00330 0.00614 0.00629 Eigenvalues --- 0.00740 0.01105 0.01831 0.02637 0.03061 Eigenvalues --- 0.03202 0.03968 0.04258 0.04931 0.05036 Eigenvalues --- 0.05298 0.05468 0.05678 0.05831 0.06051 Eigenvalues --- 0.06089 0.06633 0.06847 0.06874 0.07570 Eigenvalues --- 0.07911 0.08569 0.11665 0.12774 0.13992 Eigenvalues --- 0.15410 0.15582 0.15964 0.15998 0.16069 Eigenvalues --- 0.16281 0.16634 0.16722 0.17142 0.17967 Eigenvalues --- 0.18576 0.19196 0.20340 0.20944 0.22345 Eigenvalues --- 0.22867 0.23587 0.23880 0.24077 0.24962 Eigenvalues --- 0.25726 0.25975 0.26623 0.27276 0.28404 Eigenvalues --- 0.29182 0.31091 0.33030 0.33719 0.33842 Eigenvalues --- 0.33984 0.33995 0.34650 0.34750 0.34903 Eigenvalues --- 0.35222 0.35586 0.36040 0.39428 0.40023 Eigenvalues --- 0.41532 0.46092 0.46900 0.48508 0.52879 Eigenvalues --- 0.56128 0.58470 0.60421 0.64872 1.08161 Eigenvalues --- 1.27870 RFO step: Lambda=-2.53743996D-04 EMin= 1.58725464D-03 Quartic linear search produced a step of -0.13358. Iteration 1 RMS(Cart)= 0.04785210 RMS(Int)= 0.00160264 Iteration 2 RMS(Cart)= 0.00165131 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78708 -0.00098 0.00047 -0.00262 -0.00216 2.78492 R2 2.78420 0.00008 0.00012 0.00025 0.00038 2.78458 R3 3.11303 -0.00062 0.00070 0.00304 0.00374 3.11676 R4 3.09409 0.00016 0.00021 -0.00419 -0.00398 3.09011 R5 2.63662 -0.00027 0.00032 -0.00368 -0.00336 2.63326 R6 2.64199 0.00070 0.00055 -0.00279 -0.00224 2.63975 R7 3.09293 0.00016 0.00006 -0.00101 -0.00095 3.09198 R8 2.88567 0.00002 0.00005 -0.00021 -0.00018 2.88549 R9 2.67825 -0.00023 0.00043 0.00286 0.00328 2.68153 R10 2.88045 0.00016 0.00006 -0.00052 -0.00046 2.87999 R11 2.05597 0.00002 -0.00004 -0.00053 -0.00057 2.05540 R12 2.88548 -0.00036 -0.00043 0.00165 0.00122 2.88670 R13 2.05156 0.00005 0.00020 -0.00114 -0.00094 2.05062 R14 2.04111 0.00011 0.00006 -0.00009 -0.00004 2.04107 R15 2.90081 0.00003 -0.00050 0.00133 0.00085 2.90167 R16 2.04531 0.00023 -0.00002 0.00073 0.00071 2.04602 R17 2.88080 -0.00149 -0.00031 -0.00029 -0.00060 2.88019 R18 2.68592 -0.00046 -0.00013 0.00222 0.00210 2.68802 R19 2.05433 0.00000 0.00020 -0.00083 -0.00063 2.05370 R20 2.04699 -0.00033 -0.00027 0.00137 0.00109 2.04809 R21 2.05236 0.00033 0.00007 -0.00058 -0.00051 2.05185 R22 2.05771 -0.00014 0.00002 -0.00013 -0.00011 2.05760 R23 2.04502 0.00027 0.00000 -0.00023 -0.00023 2.04479 R24 2.05192 0.00022 0.00003 -0.00161 -0.00159 2.05033 R25 1.79613 -0.00097 0.00000 0.00086 0.00086 1.79699 R26 2.77505 -0.00002 0.00006 -0.00235 -0.00229 2.77276 R27 3.09760 0.00004 0.00018 0.00081 0.00099 3.09859 R28 2.79926 0.00005 0.00010 -0.00047 -0.00037 2.79888 R29 1.78916 -0.00002 0.00004 -0.00035 -0.00032 1.78884 A1 2.14988 0.00024 -0.00046 -0.00534 -0.00581 2.14407 A2 1.83606 -0.00005 -0.00037 0.00283 0.00246 1.83852 A3 1.92160 0.00035 -0.00010 0.00791 0.00781 1.92941 A4 1.92075 0.00148 0.00061 -0.00216 -0.00156 1.91919 A5 1.86264 -0.00088 -0.00005 0.00163 0.00157 1.86422 A6 1.72696 -0.00149 0.00063 -0.00505 -0.00441 1.72255 A7 2.12214 -0.00136 0.00090 -0.00351 -0.00260 2.11954 A8 2.11715 0.00065 0.00046 -0.00216 -0.00170 2.11545 A9 1.83508 0.00040 -0.00019 0.00188 0.00167 1.83675 A10 2.00010 -0.00059 -0.00020 0.00052 0.00032 2.00043 A11 1.93849 0.00006 0.00014 -0.00117 -0.00102 1.93747 A12 1.92190 0.00023 0.00062 -0.00265 -0.00201 1.91989 A13 1.86626 -0.00022 0.00005 -0.00241 -0.00237 1.86390 A14 1.89700 0.00014 -0.00038 0.00343 0.00304 1.90004 A15 1.80406 -0.00016 -0.00074 0.00405 0.00328 1.80734 A16 1.92672 0.00009 -0.00015 0.00348 0.00332 1.93004 A17 1.99539 0.00005 0.00045 -0.00469 -0.00422 1.99117 A18 1.87911 0.00010 -0.00015 0.00146 0.00131 1.88042 A19 1.96822 -0.00003 0.00030 -0.00215 -0.00184 1.96637 A20 1.88687 -0.00004 0.00023 -0.00155 -0.00132 1.88555 A21 1.98394 -0.00006 0.00005 -0.00026 -0.00022 1.98373 A22 1.90233 0.00023 0.00040 -0.00236 -0.00197 1.90036 A23 1.93129 -0.00005 -0.00001 0.00033 0.00033 1.93161 A24 1.79134 -0.00027 -0.00121 0.00549 0.00431 1.79565 A25 1.93379 0.00006 0.00032 -0.00122 -0.00091 1.93288 A26 1.91556 0.00008 0.00041 -0.00182 -0.00142 1.91414 A27 2.01406 -0.00000 0.00003 -0.00380 -0.00378 2.01028 A28 1.85780 0.00049 -0.00010 -0.00131 -0.00138 1.85641 A29 1.87499 -0.00007 -0.00002 0.00110 0.00108 1.87607 A30 1.92707 -0.00067 -0.00005 0.00017 0.00010 1.92717 A31 1.89409 0.00006 0.00004 0.00203 0.00208 1.89617 A32 1.89204 0.00023 0.00010 0.00211 0.00221 1.89425 A33 1.93283 -0.00183 -0.00042 -0.00064 -0.00106 1.93178 A34 1.93721 0.00065 0.00066 -0.00111 -0.00044 1.93677 A35 1.91234 0.00077 -0.00029 0.00094 0.00065 1.91300 A36 1.91221 -0.00003 -0.00008 0.00383 0.00375 1.91596 A37 1.88398 0.00056 0.00004 -0.00226 -0.00222 1.88176 A38 1.88383 -0.00008 0.00007 -0.00080 -0.00073 1.88310 A39 1.95663 -0.00055 -0.00075 0.00338 0.00264 1.95927 A40 1.92314 0.00037 -0.00044 0.00140 0.00096 1.92410 A41 1.94496 0.00008 0.00080 -0.00344 -0.00264 1.94232 A42 1.92742 -0.00007 0.00019 0.00150 0.00169 1.92912 A43 1.90769 -0.00024 -0.00006 0.00058 0.00052 1.90822 A44 1.89022 -0.00032 -0.00062 0.00425 0.00362 1.89385 A45 1.86883 0.00015 0.00010 -0.00422 -0.00413 1.86471 A46 1.90881 0.00037 0.00048 0.00722 0.00771 1.91652 A47 1.85817 -0.00032 0.00016 -0.00094 -0.00077 1.85740 A48 1.75447 0.00058 -0.00025 -0.00131 -0.00156 1.75291 A49 1.90006 -0.00037 0.00050 -0.00094 -0.00044 1.89961 A50 1.90582 0.00007 0.00038 0.00117 0.00155 1.90737 A51 2.15945 0.00015 -0.00038 0.00071 0.00033 2.15978 A52 1.84444 0.00000 -0.00040 0.00089 0.00048 1.84492 A53 1.87101 -0.00002 -0.00062 0.00187 0.00125 1.87226 D1 -2.85931 0.00053 0.00724 0.01206 0.01930 -2.84000 D2 1.07370 -0.00084 0.00768 0.01839 0.02607 1.09978 D3 -0.87343 0.00035 0.00725 0.01956 0.02681 -0.84662 D4 1.15227 0.00041 0.00263 0.11823 0.12086 1.27312 D5 -2.75860 0.00028 0.00189 0.11885 0.12075 -2.63785 D6 -0.76568 0.00103 0.00279 0.11498 0.11777 -0.64790 D7 2.14513 -0.00044 -0.01367 -0.05216 -0.06582 2.07931 D8 0.01713 0.00040 -0.01374 -0.05583 -0.06956 -0.05243 D9 -2.06173 -0.00039 -0.01405 -0.05474 -0.06880 -2.13052 D10 1.43034 0.00015 0.00145 0.00413 0.00557 1.43591 D11 -2.86669 -0.00006 0.00023 0.00926 0.00951 -2.85718 D12 -0.75867 0.00015 0.00099 0.00570 0.00669 -0.75198 D13 -2.95570 0.00023 0.00406 -0.05806 -0.05400 -3.00970 D14 1.34122 0.00002 0.00369 -0.05850 -0.05481 1.28640 D15 -0.59136 -0.00011 0.00408 -0.05860 -0.05452 -0.64588 D16 -0.51865 -0.00012 -0.00204 0.01936 0.01730 -0.50135 D17 1.48678 -0.00005 -0.00267 0.02466 0.02199 1.50877 D18 -2.66464 -0.00000 -0.00216 0.02191 0.01975 -2.64489 D19 1.59403 0.00011 -0.00151 0.01766 0.01614 1.61016 D20 -2.68373 0.00017 -0.00214 0.02297 0.02083 -2.66290 D21 -0.55196 0.00022 -0.00163 0.02022 0.01859 -0.53337 D22 -2.53118 -0.00011 -0.00206 0.02171 0.01964 -2.51154 D23 -0.52575 -0.00004 -0.00269 0.02702 0.02434 -0.50141 D24 1.60602 0.00001 -0.00218 0.02427 0.02209 1.62811 D25 0.28927 -0.00014 -0.00225 -0.01060 -0.01285 0.27641 D26 -1.87392 0.00019 -0.00224 -0.01088 -0.01313 -1.88705 D27 2.35120 0.00002 -0.00215 -0.01215 -0.01432 2.33688 D28 1.09605 -0.00011 -0.00408 0.02202 0.01794 1.11399 D29 -1.02482 -0.00012 -0.00425 0.02263 0.01840 -1.00643 D30 -3.09963 -0.00032 -0.00501 0.02914 0.02414 -3.07549 D31 -3.12293 0.00018 -0.00401 0.02287 0.01886 -3.10408 D32 1.03938 0.00017 -0.00417 0.02349 0.01931 1.05869 D33 -1.03543 -0.00002 -0.00494 0.03000 0.02506 -1.01037 D34 -1.08394 0.00013 -0.00383 0.02046 0.01663 -1.06731 D35 3.07837 0.00012 -0.00399 0.02107 0.01709 3.09546 D36 1.00357 -0.00008 -0.00475 0.02759 0.02283 1.02640 D37 2.59253 0.00011 0.00472 -0.01850 -0.01378 2.57875 D38 0.54093 0.00003 0.00496 -0.01892 -0.01397 0.52696 D39 -1.50298 0.00005 0.00499 -0.01924 -0.01425 -1.51723 D40 0.55324 0.00005 0.00530 -0.02500 -0.01970 0.53354 D41 -1.49836 -0.00003 0.00554 -0.02542 -0.01988 -1.51824 D42 2.74092 -0.00001 0.00558 -0.02574 -0.02016 2.72075 D43 -1.52675 0.00005 0.00494 -0.02276 -0.01782 -1.54457 D44 2.70483 -0.00003 0.00518 -0.02318 -0.01800 2.68683 D45 0.66093 -0.00001 0.00522 -0.02350 -0.01829 0.64264 D46 1.64614 0.00029 -0.00589 0.01570 0.00980 1.65595 D47 -2.49260 -0.00021 -0.00601 0.01243 0.00642 -2.48619 D48 -0.46875 0.00027 -0.00595 0.01475 0.00880 -0.45995 D49 -2.52835 0.00019 -0.00630 0.01723 0.01094 -2.51741 D50 -0.38391 -0.00031 -0.00642 0.01396 0.00755 -0.37636 D51 1.63994 0.00016 -0.00636 0.01629 0.00993 1.64987 D52 -0.47149 0.00015 -0.00639 0.01790 0.01152 -0.45997 D53 1.67295 -0.00034 -0.00650 0.01463 0.00813 1.68108 D54 -2.58639 0.00013 -0.00644 0.01696 0.01051 -2.57587 D55 1.13000 0.00045 0.00502 0.01269 0.01772 1.14772 D56 -3.01060 0.00003 0.00553 0.01347 0.01901 -2.99159 D57 -0.96339 0.00023 0.00559 0.01333 0.01892 -0.94446 D58 -0.97720 0.00032 0.00517 0.01700 0.02216 -0.95505 D59 1.16539 -0.00010 0.00567 0.01778 0.02344 1.18883 D60 -3.07059 0.00011 0.00574 0.01763 0.02336 -3.04723 D61 -3.04866 0.00040 0.00505 0.01309 0.01814 -3.03052 D62 -0.90606 -0.00002 0.00556 0.01387 0.01943 -0.88663 D63 1.14114 0.00018 0.00562 0.01373 0.01935 1.16049 D64 0.06255 0.00029 0.00552 -0.00226 0.00327 0.06582 D65 2.26068 0.00019 0.00547 -0.00775 -0.00228 2.25839 D66 -1.94980 0.00001 0.00555 -0.00390 0.00165 -1.94815 D67 -1.85419 0.00040 -0.01063 0.01836 0.00773 -1.84646 D68 2.47927 0.00047 -0.01083 0.01959 0.00876 2.48803 D69 0.12129 0.00022 -0.01031 0.01712 0.00680 0.12809 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.298129 0.001800 NO RMS Displacement 0.047602 0.001200 NO Predicted change in Energy=-1.418915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.898499 -8.316076 2.186829 2 8 0 1.941190 -7.195675 2.176516 3 8 0 2.482238 -9.721626 2.336701 4 8 0 4.008349 -7.931026 3.344511 5 8 0 7.457921 -6.979635 5.277034 6 6 0 6.286507 -5.411756 2.242975 7 6 0 6.936062 -5.257223 3.616193 8 6 0 6.510189 -6.522799 4.358108 9 6 0 6.376669 -7.553642 3.227941 10 6 0 5.248581 -8.563732 3.401487 11 8 0 6.198014 -6.811533 2.027654 12 6 0 4.906615 -4.776911 2.118375 13 1 0 6.928789 -5.013467 1.460755 14 1 0 8.017707 -5.272359 3.530467 15 1 0 6.654582 -4.354323 4.137860 16 1 0 5.549887 -6.381377 4.837764 17 1 0 7.318446 -8.092208 3.164133 18 1 0 5.326207 -9.334057 2.643069 19 1 0 5.372213 -9.036515 4.371091 20 8 0 3.874586 -8.249032 0.876606 21 1 0 4.499774 -7.539505 0.976485 22 1 0 4.975578 -3.697703 2.245329 23 1 0 4.220775 -5.180735 2.851449 24 1 0 4.480010 -4.982325 1.142150 25 15 0 7.561642 -6.337067 6.778204 26 8 0 8.761914 -6.913879 7.394278 27 8 0 6.228453 -6.990788 7.473816 28 8 0 7.297830 -4.882027 6.694916 29 1 0 5.581775 -6.302998 7.543304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473718 0.000000 3 O 1.473535 2.588208 0.000000 4 O 1.649320 2.485577 2.559481 0.000000 5 O 5.667784 6.331998 6.396991 4.066859 0.000000 6 C 4.462827 4.697719 5.749455 3.570729 3.610535 7 C 5.263229 5.547883 6.434636 3.974234 2.448966 8 C 4.579804 5.107627 5.526570 3.044617 1.396896 9 C 3.709836 4.572428 4.545443 2.401030 2.386917 10 C 2.656993 3.782983 3.182317 1.393463 3.302760 11 O 3.629847 4.276713 4.729815 2.789626 3.489139 12 C 4.069755 3.827212 5.511396 3.501247 4.619337 13 H 5.260956 5.490947 6.534972 4.537583 4.325480 14 H 6.105397 6.515856 7.201560 4.814358 2.505723 15 H 5.797427 5.842620 7.032820 4.519375 2.972428 16 H 4.219049 4.557193 5.179097 2.647178 2.047307 17 H 4.532237 5.540220 5.169966 3.318924 2.391991 18 H 2.671743 4.030966 2.886560 2.048724 4.126170 19 H 3.377764 4.469537 3.600010 2.033740 3.066214 20 O 1.635214 2.556823 2.497807 2.491902 5.815103 21 H 2.152226 2.846866 3.268377 2.449967 5.249648 22 H 5.064292 4.631204 6.520180 4.479370 5.111197 23 H 3.467059 3.116412 4.889496 2.802201 4.427032 24 H 3.834897 3.523414 5.280059 3.710485 5.473067 25 P 6.836819 7.314520 7.548677 5.191998 1.636204 26 O 7.966387 8.592248 8.537966 6.327052 2.487458 27 O 6.387270 6.817916 6.919650 4.781639 2.517453 28 O 7.174235 7.379870 8.099733 5.598418 2.536922 29 H 6.320149 6.546231 6.957217 4.770326 3.018898 6 7 8 9 10 6 C 0.000000 7 C 1.526934 0.000000 8 C 2.399633 1.527576 0.000000 9 C 2.359230 2.395246 1.535495 0.000000 10 C 3.514882 3.718426 2.583058 1.524133 0.000000 11 O 1.419003 2.341805 2.368932 1.422439 2.420546 12 C 1.524026 2.567647 3.261285 3.332031 4.012895 13 H 1.087671 2.169189 3.293625 3.143291 4.381087 14 H 2.161971 1.085143 2.126311 2.826444 4.303235 15 H 2.200961 1.080090 2.184409 3.337788 4.498689 16 H 2.866305 2.162739 1.082705 2.156225 2.629895 17 H 3.016331 2.896155 2.131173 1.086770 2.136121 18 H 4.057918 4.489897 3.499478 2.148353 1.083801 19 H 4.301592 4.159152 2.759335 2.124767 1.085790 20 O 3.966670 5.082213 4.695439 3.503250 2.891699 21 H 3.053479 4.255863 4.063353 2.931209 2.736857 22 H 2.157897 2.855673 3.847081 4.218631 5.008939 23 H 2.165839 2.821961 3.051651 3.228051 3.578211 24 H 2.158624 3.496948 4.103301 3.815693 4.303694 25 P 4.801090 3.399372 2.645167 3.935553 4.659452 26 O 5.909309 4.511339 3.800202 4.843249 5.568474 27 O 5.464285 4.288032 3.163230 4.285584 4.474166 28 O 4.595994 3.122528 2.961955 4.472804 5.347994 29 H 5.420742 4.283683 3.325017 4.562711 4.730389 11 12 13 14 15 11 O 0.000000 12 C 2.411561 0.000000 13 H 2.021991 2.139535 0.000000 14 H 2.817585 3.452298 2.352971 0.000000 15 H 3.270979 2.704124 2.770659 1.752092 0.000000 16 H 2.915789 3.222296 3.895734 3.004844 2.412295 17 H 2.046235 4.231043 3.540053 2.928261 3.919265 18 H 2.738962 4.606403 4.757482 4.952680 5.366258 19 H 3.335295 4.841047 5.203643 4.676982 4.860225 20 O 2.964732 3.829191 4.487569 5.750566 5.790761 21 H 2.125775 3.016846 3.537726 4.902921 4.978240 22 H 3.352263 1.088836 2.482302 3.658643 2.613786 23 H 2.692139 1.082058 3.048828 3.858258 2.874235 24 H 2.661138 1.084989 2.469615 4.278256 3.754654 25 P 4.965110 5.585450 5.516129 3.448100 3.424244 26 O 5.948505 6.874963 6.494506 4.263504 4.647196 27 O 5.449196 5.943842 6.368451 4.658802 4.273305 28 O 5.168744 5.164657 5.248800 3.268688 2.689010 29 H 5.573218 5.675795 6.361976 4.806126 4.067591 16 17 18 19 20 16 H 0.000000 17 H 2.975867 0.000000 18 H 3.685788 2.404727 0.000000 19 H 2.701686 2.477153 1.754054 0.000000 20 O 4.688874 4.137335 2.530786 3.882581 0.000000 21 H 4.165750 3.610567 2.584746 3.811238 0.950928 22 H 3.775270 5.064080 5.661239 5.760130 4.878543 23 H 2.674608 4.262629 4.302963 4.301414 3.665283 24 H 4.093843 4.670814 4.680426 5.259139 3.332932 25 P 2.795430 4.025067 5.574805 4.227861 7.216567 26 O 4.139619 4.622357 6.343132 5.013514 8.255220 27 O 2.789373 4.579801 5.444361 3.813798 7.116674 28 O 2.958440 4.772013 6.334455 5.134972 7.543742 29 H 2.706863 5.039289 5.767576 4.192728 7.151672 21 22 23 24 25 21 H 0.000000 22 H 4.073794 0.000000 23 H 3.026075 1.771015 0.000000 24 H 2.562618 1.764325 1.740193 0.000000 25 P 6.669395 5.848156 5.283739 6.564821 0.000000 26 O 7.729510 7.154845 6.653047 7.820148 1.467281 27 O 6.745720 6.304854 5.354749 6.868841 1.639701 28 O 6.898678 5.156966 4.932517 6.227630 1.481106 29 H 6.769254 5.934946 5.012515 6.628186 2.122831 26 27 28 29 26 O 0.000000 27 O 2.535876 0.000000 28 O 2.600206 2.489402 0.000000 29 H 3.241707 0.946613 2.384064 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.309196 0.798512 0.297490 2 8 0 3.634379 0.272252 1.635080 3 8 0 3.866091 2.059906 -0.222182 4 8 0 1.661657 0.842177 0.234492 5 8 0 -2.221665 0.173356 -0.771404 6 6 0 0.243173 -2.404457 -0.209781 7 6 0 -1.189913 -1.914806 -0.014764 8 6 0 -1.081142 -0.403352 -0.207547 9 6 0 0.085293 -0.267463 -1.196844 10 6 0 0.983110 0.944617 -0.978281 11 8 0 0.839847 -1.468902 -1.094251 12 6 0 1.060234 -2.503584 1.072888 13 1 0 0.260774 -3.368382 -0.713336 14 1 0 -1.835157 -2.302251 -0.796481 15 1 0 -1.621428 -2.182816 0.938421 16 1 0 -0.827048 0.084891 0.724819 17 1 0 -0.338702 -0.210097 -2.195846 18 1 0 1.677898 1.040084 -1.804586 19 1 0 0.352077 1.828164 -0.969222 20 8 0 3.570207 -0.340475 -0.846410 21 1 0 2.893534 -1.006833 -0.797970 22 1 0 0.627147 -3.248237 1.738839 23 1 0 1.107249 -1.550647 1.583328 24 1 0 2.082398 -2.792366 0.851556 25 15 0 -3.521570 0.553605 0.146648 26 8 0 -4.581929 0.958506 -0.783195 27 8 0 -2.954387 1.877269 0.930761 28 8 0 -3.692746 -0.486222 1.187384 29 1 0 -2.769286 1.618064 1.822179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7508141 0.2026491 0.1825709 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1710.3611921276 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.89D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 -0.011005 -0.000224 -0.001211 Ang= -1.27 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) = -1589.61326735 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 15 -0.000186119 -0.001187465 0.001041261 2 8 -0.000002679 0.000665453 -0.000006392 3 8 -0.000122029 -0.000859459 -0.000411865 4 8 -0.000470664 0.002185240 -0.000340813 5 8 0.000507855 -0.000104759 0.000734121 6 6 -0.000157113 -0.001258476 -0.000118446 7 6 0.000041673 -0.000255625 -0.000083813 8 6 -0.000752939 -0.000004049 -0.001227922 9 6 -0.000066814 0.001693989 -0.000508666 10 6 0.000518496 -0.001206594 -0.000700278 11 8 0.000018380 -0.000576265 0.000425021 12 6 0.000333532 -0.000417268 0.000778952 13 1 -0.000099874 0.000132737 -0.000138801 14 1 0.000177368 -0.000009278 -0.000038892 15 1 0.000081149 0.000131290 0.000162795 16 1 -0.000012595 -0.000049463 0.000036838 17 1 0.000073525 0.000043456 -0.000210669 18 1 0.000501170 0.000390370 0.000496345 19 1 -0.000045107 -0.000193325 0.000470555 20 8 -0.000191495 0.000681819 -0.000670334 21 1 0.000075262 -0.000398004 -0.000240804 22 1 -0.000140297 -0.000082181 -0.000165919 23 1 -0.000297176 0.000250683 0.000397157 24 1 0.000139170 0.000506938 -0.000612641 25 15 -0.001108630 0.000223324 0.000139726 26 8 0.001085546 -0.000653451 0.000398659 27 8 0.000585010 0.000161033 0.000761334 28 8 -0.000250952 0.000193431 0.000029901 29 1 -0.000233654 -0.000004100 -0.000396410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185240 RMS 0.000566781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554189 RMS 0.000408588 Search for a local minimum. Step number 30 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 25 28 27 29 30 DE= -6.98D-05 DEPred=-1.42D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 2.89D-01 DXMaxT set to 9.69D-01 ITU= 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00331 0.00446 0.00606 0.00625 Eigenvalues --- 0.00734 0.00934 0.01524 0.02684 0.03068 Eigenvalues --- 0.03201 0.03950 0.04285 0.04908 0.05023 Eigenvalues --- 0.05305 0.05475 0.05815 0.05829 0.06065 Eigenvalues --- 0.06134 0.06660 0.06895 0.07015 0.07577 Eigenvalues --- 0.07919 0.08584 0.11657 0.12932 0.14055 Eigenvalues --- 0.15524 0.15662 0.15971 0.15999 0.16093 Eigenvalues --- 0.16314 0.16714 0.16765 0.17182 0.17997 Eigenvalues --- 0.18591 0.19224 0.20371 0.20963 0.22377 Eigenvalues --- 0.22903 0.23733 0.23910 0.24292 0.24942 Eigenvalues --- 0.25667 0.26174 0.26677 0.27284 0.28553 Eigenvalues --- 0.30203 0.31742 0.33378 0.33834 0.33974 Eigenvalues --- 0.34000 0.34062 0.34702 0.34793 0.34930 Eigenvalues --- 0.35414 0.35845 0.36443 0.39844 0.41057 Eigenvalues --- 0.44060 0.46658 0.47090 0.48546 0.52512 Eigenvalues --- 0.55837 0.57175 0.62562 0.64663 1.09480 Eigenvalues --- 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 RFO step: Lambda=-2.04850638D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61457 0.38543 Iteration 1 RMS(Cart)= 0.02846044 RMS(Int)= 0.00044488 Iteration 2 RMS(Cart)= 0.00068567 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78492 0.00051 0.00083 -0.00093 -0.00010 2.78482 R2 2.78458 0.00081 -0.00015 0.00008 -0.00007 2.78451 R3 3.11676 0.00075 -0.00144 -0.00037 -0.00181 3.11495 R4 3.09011 0.00067 0.00154 -0.00005 0.00149 3.09160 R5 2.63326 0.00132 0.00129 0.00071 0.00200 2.63527 R6 2.63975 0.00155 0.00086 0.00050 0.00136 2.64111 R7 3.09198 0.00083 0.00037 0.00120 0.00156 3.09354 R8 2.88549 0.00010 0.00007 -0.00035 -0.00027 2.88521 R9 2.68153 -0.00044 -0.00126 -0.00047 -0.00173 2.67980 R10 2.87999 0.00004 0.00018 0.00014 0.00032 2.88031 R11 2.05540 0.00009 0.00022 -0.00016 0.00006 2.05546 R12 2.88670 -0.00039 -0.00047 -0.00025 -0.00072 2.88598 R13 2.05062 0.00018 0.00036 0.00001 0.00037 2.05099 R14 2.04107 0.00017 0.00001 0.00047 0.00049 2.04156 R15 2.90167 -0.00016 -0.00033 -0.00013 -0.00046 2.90120 R16 2.04602 0.00002 -0.00027 0.00044 0.00017 2.04619 R17 2.88019 -0.00015 0.00023 -0.00211 -0.00188 2.87832 R18 2.68802 -0.00103 -0.00081 -0.00190 -0.00271 2.68531 R19 2.05370 0.00005 0.00024 0.00026 0.00050 2.05420 R20 2.04809 -0.00059 -0.00042 -0.00055 -0.00097 2.04712 R21 2.05185 0.00050 0.00020 0.00060 0.00080 2.05265 R22 2.05760 -0.00011 0.00004 -0.00030 -0.00026 2.05734 R23 2.04479 0.00036 0.00009 0.00055 0.00064 2.04543 R24 2.05033 0.00040 0.00061 -0.00002 0.00059 2.05092 R25 1.79699 -0.00027 -0.00033 -0.00122 -0.00155 1.79544 R26 2.77276 0.00131 0.00088 -0.00109 -0.00020 2.77255 R27 3.09859 -0.00019 -0.00038 0.00002 -0.00036 3.09823 R28 2.79888 0.00023 0.00014 -0.00015 -0.00001 2.79887 R29 1.78884 0.00013 0.00012 0.00002 0.00014 1.78898 A1 2.14407 0.00041 0.00224 0.00079 0.00303 2.14710 A2 1.83852 -0.00088 -0.00095 0.00035 -0.00060 1.83792 A3 1.92941 -0.00070 -0.00301 -0.00052 -0.00353 1.92588 A4 1.91919 0.00054 0.00060 0.00097 0.00157 1.92076 A5 1.86422 -0.00058 -0.00061 -0.00086 -0.00146 1.86275 A6 1.72255 0.00150 0.00170 -0.00110 0.00060 1.72314 A7 2.11954 0.00069 0.00100 -0.00562 -0.00461 2.11492 A8 2.11545 0.00112 0.00066 0.00218 0.00284 2.11828 A9 1.83675 0.00018 -0.00064 0.00081 0.00017 1.83692 A10 2.00043 -0.00057 -0.00012 -0.00139 -0.00152 1.99891 A11 1.93747 0.00017 0.00039 0.00039 0.00078 1.93824 A12 1.91989 0.00042 0.00078 0.00138 0.00215 1.92204 A13 1.86390 -0.00017 0.00091 -0.00103 -0.00012 1.86377 A14 1.90004 -0.00000 -0.00117 -0.00009 -0.00126 1.89878 A15 1.80734 -0.00008 -0.00126 -0.00097 -0.00222 1.80512 A16 1.93004 0.00007 -0.00128 0.00084 -0.00044 1.92960 A17 1.99117 0.00003 0.00163 0.00011 0.00173 1.99290 A18 1.88042 0.00004 -0.00051 0.00093 0.00043 1.88085 A19 1.96637 -0.00001 0.00071 -0.00148 -0.00077 1.96560 A20 1.88555 -0.00004 0.00051 0.00059 0.00110 1.88665 A21 1.98373 -0.00012 0.00008 -0.00156 -0.00147 1.98226 A22 1.90036 0.00044 0.00076 0.00268 0.00344 1.90380 A23 1.93161 -0.00018 -0.00013 0.00078 0.00065 1.93227 A24 1.79565 -0.00047 -0.00166 -0.00057 -0.00223 1.79343 A25 1.93288 0.00029 0.00035 -0.00132 -0.00097 1.93191 A26 1.91414 0.00005 0.00055 0.00002 0.00056 1.91470 A27 2.01028 -0.00023 0.00146 -0.00096 0.00050 2.01078 A28 1.85641 0.00066 0.00053 0.00035 0.00089 1.85730 A29 1.87607 -0.00009 -0.00042 0.00029 -0.00013 1.87594 A30 1.92717 -0.00040 -0.00004 -0.00089 -0.00093 1.92624 A31 1.89617 0.00014 -0.00080 -0.00049 -0.00129 1.89488 A32 1.89425 -0.00007 -0.00085 0.00193 0.00108 1.89532 A33 1.93178 -0.00003 0.00041 -0.00309 -0.00268 1.92909 A34 1.93677 0.00031 0.00017 0.00195 0.00211 1.93888 A35 1.91300 0.00001 -0.00025 0.00066 0.00041 1.91341 A36 1.91596 -0.00015 -0.00145 0.00057 -0.00087 1.91509 A37 1.88176 -0.00016 0.00086 -0.00018 0.00068 1.88244 A38 1.88310 0.00001 0.00028 0.00011 0.00039 1.88349 A39 1.95927 -0.00039 -0.00102 -0.00056 -0.00157 1.95770 A40 1.92410 0.00002 -0.00037 0.00076 0.00039 1.92449 A41 1.94232 0.00041 0.00102 0.00034 0.00135 1.94367 A42 1.92912 -0.00007 -0.00065 -0.00071 -0.00136 1.92776 A43 1.90822 -0.00026 -0.00020 -0.00123 -0.00143 1.90679 A44 1.89385 -0.00030 -0.00140 -0.00051 -0.00190 1.89194 A45 1.86471 0.00018 0.00159 0.00132 0.00291 1.86762 A46 1.91652 0.00060 -0.00297 0.00106 -0.00191 1.91461 A47 1.85740 -0.00030 0.00030 0.00011 0.00041 1.85781 A48 1.75291 0.00100 0.00060 0.00228 0.00288 1.75579 A49 1.89961 -0.00021 0.00017 -0.00260 -0.00243 1.89718 A50 1.90737 -0.00028 -0.00060 -0.00194 -0.00254 1.90483 A51 2.15978 0.00022 -0.00013 0.00125 0.00112 2.16090 A52 1.84492 -0.00024 -0.00019 0.00119 0.00100 1.84592 A53 1.87226 -0.00003 -0.00048 0.00205 0.00157 1.87383 D1 -2.84000 -0.00009 -0.00744 -0.03084 -0.03828 -2.87829 D2 1.09978 -0.00033 -0.01005 -0.03285 -0.04290 1.05687 D3 -0.84662 -0.00053 -0.01033 -0.03170 -0.04204 -0.88866 D4 1.27312 0.00011 -0.04658 0.01025 -0.03633 1.23679 D5 -2.63785 -0.00040 -0.04654 0.01016 -0.03638 -2.67423 D6 -0.64790 0.00061 -0.04539 0.01052 -0.03488 -0.68278 D7 2.07931 0.00054 0.02537 0.01877 0.04414 2.12345 D8 -0.05243 0.00055 0.02681 0.01884 0.04565 -0.00678 D9 -2.13052 0.00033 0.02652 0.01707 0.04359 -2.08694 D10 1.43591 0.00029 -0.00215 0.00797 0.00582 1.44173 D11 -2.85718 -0.00008 -0.00366 0.00808 0.00442 -2.85276 D12 -0.75198 0.00014 -0.00258 0.01031 0.00774 -0.74424 D13 -3.00970 0.00038 0.02081 0.00858 0.02939 -2.98031 D14 1.28640 0.00038 0.02113 0.00975 0.03087 1.31728 D15 -0.64588 0.00028 0.02101 0.00829 0.02931 -0.61657 D16 -0.50135 -0.00015 -0.00667 -0.00009 -0.00675 -0.50811 D17 1.50877 -0.00012 -0.00848 0.00085 -0.00762 1.50115 D18 -2.64489 -0.00010 -0.00761 0.00234 -0.00527 -2.65016 D19 1.61016 0.00017 -0.00622 0.00137 -0.00485 1.60532 D20 -2.66290 0.00020 -0.00803 0.00231 -0.00572 -2.66861 D21 -0.53337 0.00022 -0.00716 0.00380 -0.00336 -0.53673 D22 -2.51154 -0.00014 -0.00757 0.00049 -0.00708 -2.51862 D23 -0.50141 -0.00010 -0.00938 0.00143 -0.00795 -0.50936 D24 1.62811 -0.00008 -0.00852 0.00292 -0.00559 1.62252 D25 0.27641 -0.00009 0.00495 -0.00209 0.00287 0.27928 D26 -1.88705 0.00024 0.00506 -0.00170 0.00336 -1.88369 D27 2.33688 0.00012 0.00552 -0.00174 0.00378 2.34066 D28 1.11399 -0.00004 -0.00692 0.00155 -0.00537 1.10863 D29 -1.00643 -0.00001 -0.00709 0.00236 -0.00473 -1.01116 D30 -3.07549 -0.00044 -0.00931 0.00095 -0.00835 -3.08384 D31 -3.10408 0.00012 -0.00727 0.00266 -0.00461 -3.10869 D32 1.05869 0.00015 -0.00744 0.00347 -0.00397 1.05472 D33 -1.01037 -0.00028 -0.00966 0.00206 -0.00760 -1.01797 D34 -1.06731 0.00015 -0.00641 0.00214 -0.00427 -1.07158 D35 3.09546 0.00019 -0.00659 0.00295 -0.00364 3.09182 D36 1.02640 -0.00025 -0.00880 0.00154 -0.00726 1.01914 D37 2.57875 0.00020 0.00531 0.00385 0.00916 2.58791 D38 0.52696 0.00003 0.00538 0.00175 0.00713 0.53409 D39 -1.51723 0.00009 0.00549 0.00263 0.00812 -1.50911 D40 0.53354 0.00014 0.00759 0.00296 0.01055 0.54409 D41 -1.51824 -0.00003 0.00766 0.00085 0.00852 -1.50972 D42 2.72075 0.00003 0.00777 0.00173 0.00950 2.73026 D43 -1.54457 0.00017 0.00687 0.00250 0.00937 -1.53520 D44 2.68683 -0.00000 0.00694 0.00040 0.00734 2.69417 D45 0.64264 0.00007 0.00705 0.00128 0.00833 0.65097 D46 1.65595 0.00007 -0.00378 -0.00107 -0.00485 1.65110 D47 -2.48619 -0.00010 -0.00247 -0.00258 -0.00505 -2.49124 D48 -0.45995 0.00011 -0.00339 -0.00004 -0.00343 -0.46338 D49 -2.51741 -0.00011 -0.00421 -0.00191 -0.00612 -2.52354 D50 -0.37636 -0.00028 -0.00291 -0.00342 -0.00633 -0.38269 D51 1.64987 -0.00008 -0.00383 -0.00088 -0.00471 1.64517 D52 -0.45997 -0.00000 -0.00444 -0.00372 -0.00816 -0.46813 D53 1.68108 -0.00017 -0.00313 -0.00523 -0.00836 1.67272 D54 -2.57587 0.00003 -0.00405 -0.00269 -0.00674 -2.58262 D55 1.14772 0.00019 -0.00683 0.01351 0.00668 1.15439 D56 -2.99159 0.00046 -0.00733 0.01428 0.00695 -2.98464 D57 -0.94446 0.00030 -0.00729 0.01462 0.00733 -0.93714 D58 -0.95505 -0.00021 -0.00854 0.01441 0.00587 -0.94918 D59 1.18883 0.00005 -0.00904 0.01518 0.00614 1.19498 D60 -3.04723 -0.00010 -0.00900 0.01552 0.00652 -3.04071 D61 -3.03052 0.00003 -0.00699 0.01288 0.00589 -3.02463 D62 -0.88663 0.00029 -0.00749 0.01365 0.00616 -0.88047 D63 1.16049 0.00014 -0.00746 0.01400 0.00654 1.16703 D64 0.06582 0.00024 -0.00126 0.00356 0.00230 0.06812 D65 2.25839 0.00014 0.00088 0.00205 0.00293 2.26133 D66 -1.94815 0.00003 -0.00064 0.00211 0.00148 -1.94668 D67 -1.84646 0.00023 -0.00298 0.03448 0.03150 -1.81496 D68 2.48803 0.00021 -0.00338 0.03399 0.03061 2.51865 D69 0.12809 0.00031 -0.00262 0.03291 0.03029 0.15838 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.143904 0.001800 NO RMS Displacement 0.028551 0.001200 NO Predicted change in Energy=-1.046992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.888202 -8.342901 2.199764 2 8 0 1.907303 -7.243207 2.185635 3 8 0 2.508631 -9.755163 2.380427 4 8 0 4.010307 -7.910590 3.327187 5 8 0 7.453007 -6.974239 5.283570 6 6 0 6.303148 -5.407454 2.240153 7 6 0 6.955822 -5.256120 3.612086 8 6 0 6.514261 -6.514891 4.355624 9 6 0 6.379100 -7.545907 3.226142 10 6 0 5.247253 -8.550736 3.397011 11 8 0 6.206306 -6.805842 2.025431 12 6 0 4.927781 -4.761801 2.119044 13 1 0 6.945659 -5.013005 1.456133 14 1 0 8.037267 -5.285181 3.524953 15 1 0 6.685389 -4.349260 4.133263 16 1 0 5.551883 -6.362477 4.827903 17 1 0 7.318504 -8.089559 3.166077 18 1 0 5.328652 -9.324796 2.643542 19 1 0 5.361500 -9.018733 4.370555 20 8 0 3.836085 -8.276731 0.867982 21 1 0 4.423623 -7.532628 0.929707 22 1 0 5.004374 -3.683789 2.250533 23 1 0 4.238259 -5.162484 2.850885 24 1 0 4.501517 -4.958129 1.140455 25 15 0 7.549217 -6.333439 6.786895 26 8 0 8.765108 -6.884023 7.396044 27 8 0 6.237155 -7.019025 7.491496 28 8 0 7.251421 -4.884866 6.705595 29 1 0 5.564264 -6.355027 7.541909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473665 0.000000 3 O 1.473498 2.590263 0.000000 4 O 1.648362 2.484183 2.560046 0.000000 5 O 5.676314 6.358017 6.372490 4.068952 0.000000 6 C 4.503369 4.764075 5.772400 3.564330 3.611008 7 C 5.297962 5.609886 6.444834 3.975354 2.448058 8 C 4.597571 5.144255 5.517775 3.045561 1.397616 9 C 3.724918 4.601222 4.536141 2.398829 2.390208 10 C 2.653623 3.785806 3.159768 1.394524 3.302999 11 O 3.660977 4.324162 4.743134 2.781626 3.492577 12 C 4.121974 3.909615 5.554662 3.495173 4.613663 13 H 5.301335 5.557967 6.559695 4.529142 4.330487 14 H 6.133404 6.572982 7.201145 4.811266 2.507391 15 H 5.840052 5.915935 7.052767 4.526465 2.966979 16 H 4.233721 4.586963 5.173184 2.650520 2.048453 17 H 4.541532 5.564052 5.150375 3.316949 2.397041 18 H 2.667743 4.030921 2.864780 2.050703 4.124045 19 H 3.359507 4.456214 3.555531 2.035269 3.063976 20 O 1.636002 2.554325 2.497075 2.492409 5.854574 21 H 2.151071 2.827187 3.272835 2.462031 5.333394 22 H 5.117429 4.718635 6.565606 4.473611 5.101194 23 H 3.515916 3.194576 4.930075 2.798376 4.419845 24 H 3.896357 3.611638 5.340474 3.706765 5.471874 25 P 6.841401 7.336925 7.518821 5.194311 1.637030 26 O 7.979203 8.620143 8.517239 6.341732 2.488432 27 O 6.400825 6.852009 6.892849 4.805747 2.520960 28 O 7.162276 7.385892 8.057352 5.574357 2.535404 29 H 6.296941 6.546136 6.894832 4.753781 3.008466 6 7 8 9 10 6 C 0.000000 7 C 1.526789 0.000000 8 C 2.397124 1.527197 0.000000 9 C 2.356040 2.392632 1.535251 0.000000 10 C 3.511902 3.717521 2.582424 1.523140 0.000000 11 O 1.418088 2.341129 2.368394 1.421007 2.417782 12 C 1.524195 2.566414 3.254618 3.329150 4.011395 13 H 1.087703 2.169640 3.293754 3.141578 4.378029 14 H 2.161673 1.085338 2.126440 2.819519 4.297022 15 H 2.202214 1.080349 2.183732 3.336950 4.501411 16 H 2.858831 2.161778 1.082796 2.156486 2.632247 17 H 3.013631 2.891166 2.131058 1.087035 2.134501 18 H 4.056838 4.487748 3.497493 2.146463 1.083287 19 H 4.297284 4.156248 2.756502 2.124713 1.086214 20 O 4.025171 5.136824 4.737126 3.544284 2.909031 21 H 3.125100 4.334706 4.140467 3.016236 2.793296 22 H 2.158226 2.852052 3.837487 4.213982 5.006054 23 H 2.167203 2.823712 3.045231 3.225636 3.577230 24 H 2.158032 3.495908 4.100239 3.817329 4.307551 25 P 4.804477 3.404725 2.648610 3.939317 4.659051 26 O 5.901247 4.499103 3.800885 4.849661 5.580816 27 O 5.493461 4.321359 3.188202 4.300116 4.482282 28 O 4.594832 3.129697 2.953430 4.466394 5.329355 29 H 5.436217 4.311327 3.328733 4.550604 4.701256 11 12 13 14 15 11 O 0.000000 12 C 2.412777 0.000000 13 H 2.021140 2.138782 0.000000 14 H 2.813075 3.452450 2.354931 0.000000 15 H 3.272197 2.704895 2.770437 1.753158 0.000000 16 H 2.911819 3.207739 3.890054 3.005890 2.412551 17 H 2.045969 4.229162 3.539507 2.917181 3.914859 18 H 2.738150 4.610501 4.755648 4.942870 5.368050 19 H 3.333195 4.835172 5.200891 4.670565 4.859317 20 O 3.020124 3.887375 4.546128 5.801620 5.848557 21 H 2.215127 3.057152 3.603649 4.984450 5.050959 22 H 3.352987 1.088699 2.483238 3.658830 2.610236 23 H 2.693550 1.082395 3.049212 3.860296 2.879978 24 H 2.665245 1.085303 2.465055 4.277186 3.754586 25 P 4.969720 5.579499 5.524930 3.460824 3.424168 26 O 5.949543 6.861169 6.487961 4.251046 4.625581 27 O 5.470308 5.972668 6.399351 4.688292 4.313500 28 O 5.165883 5.143044 5.259920 3.300649 2.687779 29 H 5.571982 5.687789 6.383255 4.836967 4.110826 16 17 18 19 20 16 H 0.000000 17 H 2.977486 0.000000 18 H 3.687356 2.399659 0.000000 19 H 2.702056 2.478708 1.754231 0.000000 20 O 4.721155 4.176544 2.545351 3.891719 0.000000 21 H 4.223524 3.700251 2.639730 3.863620 0.950106 22 H 3.757389 5.060062 5.663971 5.751839 4.936746 23 H 2.659736 4.260872 4.307759 4.294383 3.713783 24 H 4.083226 4.673801 4.691610 5.259431 3.395609 25 P 2.797827 4.030820 5.571938 4.223222 7.252397 26 O 4.146345 4.630183 6.352391 5.029425 8.297620 27 O 2.827610 4.585260 5.444687 3.808658 7.156668 28 O 2.932148 4.775222 6.317459 5.110095 7.566174 29 H 2.714045 5.023332 5.733153 4.146556 7.156874 21 22 23 24 25 21 H 0.000000 22 H 4.110403 0.000000 23 H 3.056611 1.770281 0.000000 24 H 2.584284 1.763259 1.742595 0.000000 25 P 6.746410 5.837418 5.275013 6.562183 0.000000 26 O 7.815542 7.131683 6.641877 7.811509 1.467173 27 O 6.827135 6.333343 5.383085 6.898946 1.639511 28 O 6.954708 5.132190 4.900511 6.207908 1.481100 29 H 6.812417 5.953793 5.018581 6.637723 2.123806 26 27 28 29 26 O 0.000000 27 O 2.533354 0.000000 28 O 2.600885 2.490183 0.000000 29 H 3.247541 0.946688 2.388995 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.316427 0.812023 0.292043 2 8 0 3.660684 0.315975 1.636331 3 8 0 3.835564 2.078400 -0.253837 4 8 0 1.669094 0.804828 0.234276 5 8 0 -2.222631 0.170359 -0.769867 6 6 0 0.223717 -2.424086 -0.200988 7 6 0 -1.208118 -1.926769 -0.017663 8 6 0 -1.085834 -0.416290 -0.206958 9 6 0 0.083866 -0.291897 -1.193529 10 6 0 0.988774 0.914210 -0.978117 11 8 0 0.830561 -1.496023 -1.084964 12 6 0 1.029207 -2.523224 1.089178 13 1 0 0.240839 -3.390475 -0.699883 14 1 0 -1.848165 -2.308641 -0.806631 15 1 0 -1.650710 -2.192123 0.931471 16 1 0 -0.828390 0.066750 0.727302 17 1 0 -0.337415 -0.234294 -2.193954 18 1 0 1.680791 1.004732 -1.806627 19 1 0 0.363204 1.802125 -0.966711 20 8 0 3.609300 -0.340331 -0.831705 21 1 0 2.971657 -1.039582 -0.747090 22 1 0 0.583972 -3.259641 1.756051 23 1 0 1.081228 -1.568195 1.595925 24 1 0 2.049592 -2.825928 0.876884 25 15 0 -3.519089 0.568108 0.147116 26 8 0 -4.588647 0.941082 -0.785370 27 8 0 -2.959645 1.917784 0.891021 28 8 0 -3.673798 -0.445581 1.215833 29 1 0 -2.740206 1.679679 1.780611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7429073 0.2023305 0.1817930 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.9163144304 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.89D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.005550 -0.000076 0.000667 Ang= 0.64 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) = -1589.61338169 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 15 -0.000323937 -0.000544746 0.001133067 2 8 -0.000120444 0.000476674 0.000073071 3 8 0.000006751 -0.000536251 -0.000343393 4 8 -0.000469405 0.001075714 -0.000527354 5 8 0.000151296 -0.000335539 0.000333133 6 6 0.000038866 -0.001068300 -0.000147149 7 6 -0.000170896 -0.000023157 0.000127618 8 6 -0.000182369 0.000339878 -0.000584592 9 6 0.000158666 0.001029490 -0.000100904 10 6 0.000286224 -0.000787297 0.000046713 11 8 -0.000132706 -0.000112094 -0.000029328 12 6 0.000125581 -0.000420558 0.000600828 13 1 -0.000054215 0.000264090 -0.000105636 14 1 0.000116449 -0.000039892 -0.000005425 15 1 0.000131266 0.000032161 0.000021681 16 1 0.000006000 -0.000080494 0.000052910 17 1 0.000090194 0.000152837 -0.000168812 18 1 0.000126829 0.000322420 0.000194399 19 1 -0.000070566 -0.000255262 0.000150068 20 8 0.000002627 0.000400031 -0.000808191 21 1 0.000451771 -0.000382183 0.000244910 22 1 -0.000063977 -0.000003810 -0.000173347 23 1 -0.000067677 0.000104038 0.000186915 24 1 -0.000002079 0.000374492 -0.000495055 25 15 -0.001314055 0.000419009 -0.000190621 26 8 0.001155080 -0.000695852 0.000410593 27 8 0.000504607 0.000113039 0.000449476 28 8 -0.000219715 0.000174488 0.000011944 29 1 -0.000160166 0.000007072 -0.000357518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314055 RMS 0.000416377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388854 RMS 0.000250260 Search for a local minimum. Step number 31 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 25 28 27 29 30 31 DE= -1.14D-04 DEPred=-1.05D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.6294D+00 4.5297D-01 Trust test= 1.09D+00 RLast= 1.51D-01 DXMaxT set to 9.69D-01 ITU= 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00362 0.00391 0.00501 0.00630 Eigenvalues --- 0.00654 0.00969 0.01432 0.02690 0.03072 Eigenvalues --- 0.03213 0.04060 0.04305 0.04938 0.05031 Eigenvalues --- 0.05306 0.05483 0.05721 0.05868 0.06071 Eigenvalues --- 0.06151 0.06660 0.06897 0.07008 0.07598 Eigenvalues --- 0.07918 0.08574 0.11700 0.12993 0.14249 Eigenvalues --- 0.15522 0.15729 0.15990 0.16001 0.16098 Eigenvalues --- 0.16318 0.16564 0.16784 0.17250 0.17997 Eigenvalues --- 0.18709 0.19297 0.20439 0.20992 0.22837 Eigenvalues --- 0.23031 0.23864 0.24003 0.24198 0.24816 Eigenvalues --- 0.25675 0.26040 0.26720 0.27303 0.28648 Eigenvalues --- 0.29836 0.31693 0.33293 0.33829 0.33956 Eigenvalues --- 0.33964 0.34007 0.34727 0.34829 0.34960 Eigenvalues --- 0.35350 0.35742 0.36031 0.39779 0.40264 Eigenvalues --- 0.42440 0.46440 0.47106 0.48522 0.52377 Eigenvalues --- 0.55588 0.57490 0.63093 0.64649 1.11654 Eigenvalues --- 1.28088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 RFO step: Lambda=-1.22452561D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.07042 -0.41841 -0.65201 Iteration 1 RMS(Cart)= 0.01754889 RMS(Int)= 0.00025829 Iteration 2 RMS(Cart)= 0.00030451 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78482 0.00044 -0.00151 -0.00020 -0.00172 2.78311 R2 2.78451 0.00047 0.00017 0.00070 0.00088 2.78538 R3 3.11495 -0.00006 0.00050 -0.00065 -0.00015 3.11480 R4 3.09160 0.00072 -0.00100 0.00050 -0.00050 3.09110 R5 2.63527 0.00064 -0.00004 0.00175 0.00171 2.63698 R6 2.64111 0.00062 -0.00000 -0.00105 -0.00105 2.64006 R7 3.09354 0.00030 0.00105 0.00002 0.00108 3.09461 R8 2.88521 0.00022 -0.00041 0.00036 -0.00005 2.88516 R9 2.67980 -0.00044 0.00029 -0.00176 -0.00147 2.67833 R10 2.88031 0.00002 0.00004 -0.00018 -0.00014 2.88017 R11 2.05546 0.00014 -0.00031 0.00055 0.00024 2.05570 R12 2.88598 -0.00023 0.00003 -0.00049 -0.00046 2.88552 R13 2.05099 0.00012 -0.00022 0.00023 0.00001 2.05100 R14 2.04156 0.00000 0.00050 0.00007 0.00057 2.04213 R15 2.90120 -0.00021 0.00006 -0.00135 -0.00129 2.89991 R16 2.04619 0.00001 0.00065 -0.00015 0.00049 2.04668 R17 2.87832 0.00025 -0.00240 0.00427 0.00187 2.88019 R18 2.68531 -0.00031 -0.00153 0.00012 -0.00141 2.68390 R19 2.05420 0.00001 0.00012 0.00021 0.00033 2.05453 R20 2.04712 -0.00036 -0.00033 -0.00055 -0.00088 2.04624 R21 2.05265 0.00024 0.00052 0.00047 0.00100 2.05364 R22 2.05734 -0.00003 -0.00035 0.00006 -0.00029 2.05705 R23 2.04543 0.00013 0.00054 0.00042 0.00096 2.04639 R24 2.05092 0.00038 -0.00040 0.00115 0.00074 2.05167 R25 1.79544 -0.00000 -0.00110 0.00069 -0.00042 1.79502 R26 2.77255 0.00139 -0.00171 0.00108 -0.00063 2.77192 R27 3.09823 -0.00029 0.00026 -0.00112 -0.00086 3.09737 R28 2.79887 0.00021 -0.00025 0.00036 0.00010 2.79898 R29 1.78898 0.00010 -0.00006 0.00031 0.00025 1.78923 A1 2.14710 0.00026 -0.00055 0.00092 0.00037 2.14748 A2 1.83792 -0.00051 0.00096 -0.00261 -0.00165 1.83628 A3 1.92588 0.00011 0.00131 0.00340 0.00471 1.93059 A4 1.92076 0.00084 0.00067 0.00080 0.00146 1.92222 A5 1.86275 -0.00041 -0.00054 -0.00112 -0.00166 1.86109 A6 1.72314 -0.00040 -0.00223 -0.00202 -0.00425 1.71889 A7 2.11492 0.00018 -0.00664 0.00146 -0.00518 2.10975 A8 2.11828 0.00020 0.00193 -0.00140 0.00053 2.11881 A9 1.83692 0.00013 0.00127 -0.00074 0.00052 1.83744 A10 1.99891 -0.00025 -0.00142 -0.00048 -0.00189 1.99701 A11 1.93824 0.00006 0.00017 0.00099 0.00116 1.93941 A12 1.92204 0.00012 0.00099 -0.00150 -0.00050 1.92154 A13 1.86377 -0.00001 -0.00167 0.00223 0.00055 1.86433 A14 1.89878 -0.00004 0.00063 -0.00033 0.00030 1.89908 A15 1.80512 -0.00004 -0.00024 -0.00152 -0.00178 1.80334 A16 1.92960 -0.00000 0.00170 -0.00081 0.00088 1.93048 A17 1.99290 0.00005 -0.00090 0.00115 0.00026 1.99316 A18 1.88085 0.00003 0.00131 -0.00035 0.00097 1.88182 A19 1.96560 -0.00001 -0.00203 0.00135 -0.00067 1.96493 A20 1.88665 -0.00003 0.00031 0.00005 0.00037 1.88702 A21 1.98226 0.00008 -0.00172 0.00047 -0.00124 1.98102 A22 1.90380 0.00015 0.00240 0.00011 0.00252 1.90632 A23 1.93227 -0.00013 0.00091 0.00041 0.00131 1.93357 A24 1.79343 -0.00026 0.00043 -0.00105 -0.00064 1.79279 A25 1.93191 0.00015 -0.00164 0.00039 -0.00124 1.93067 A26 1.91470 0.00002 -0.00032 -0.00048 -0.00080 1.91390 A27 2.01078 -0.00009 -0.00193 0.00110 -0.00083 2.00995 A28 1.85730 0.00041 0.00005 -0.00066 -0.00064 1.85666 A29 1.87594 -0.00007 0.00057 -0.00080 -0.00023 1.87572 A30 1.92624 -0.00034 -0.00093 -0.00073 -0.00166 1.92459 A31 1.89488 0.00017 -0.00002 0.00216 0.00213 1.89702 A32 1.89532 -0.00009 0.00259 -0.00127 0.00132 1.89665 A33 1.92909 -0.00048 -0.00356 0.00184 -0.00172 1.92737 A34 1.93888 0.00023 0.00197 -0.00038 0.00160 1.94049 A35 1.91341 0.00011 0.00087 -0.00148 -0.00062 1.91279 A36 1.91509 -0.00014 0.00151 0.00021 0.00172 1.91680 A37 1.88244 0.00036 -0.00072 0.00057 -0.00016 1.88228 A38 1.88349 -0.00007 -0.00006 -0.00080 -0.00086 1.88263 A39 1.95770 -0.00027 0.00004 -0.00016 -0.00014 1.95756 A40 1.92449 0.00001 0.00104 -0.00055 0.00049 1.92498 A41 1.94367 0.00012 -0.00027 -0.00012 -0.00039 1.94328 A42 1.92776 0.00008 -0.00035 0.00058 0.00023 1.92798 A43 1.90679 -0.00007 -0.00119 -0.00005 -0.00124 1.90555 A44 1.89194 -0.00026 0.00033 -0.00202 -0.00169 1.89025 A45 1.86762 0.00012 0.00043 0.00217 0.00259 1.87021 A46 1.91461 0.00009 0.00298 -0.00028 0.00270 1.91732 A47 1.85781 -0.00024 -0.00007 -0.00124 -0.00130 1.85650 A48 1.75579 0.00042 0.00207 0.00124 0.00331 1.75911 A49 1.89718 -0.00009 -0.00289 -0.00049 -0.00339 1.89379 A50 1.90483 -0.00012 -0.00171 -0.00064 -0.00234 1.90249 A51 2.16090 0.00023 0.00141 0.00141 0.00282 2.16372 A52 1.84592 -0.00014 0.00139 -0.00023 0.00116 1.84707 A53 1.87383 -0.00011 0.00250 -0.00119 0.00131 1.87514 D1 -2.87829 0.00022 -0.02839 -0.00161 -0.03001 -2.90829 D2 1.05687 -0.00034 -0.02892 -0.00136 -0.03029 1.02659 D3 -0.88866 0.00004 -0.02752 0.00055 -0.02697 -0.91563 D4 1.23679 0.00009 0.03991 0.01875 0.05865 1.29544 D5 -2.67423 0.00018 0.03979 0.02181 0.06159 -2.61263 D6 -0.68278 0.00081 0.03945 0.02153 0.06100 -0.62178 D7 2.12345 -0.00021 0.00433 -0.00678 -0.00246 2.12099 D8 -0.00678 0.00014 0.00351 -0.00806 -0.00455 -0.01133 D9 -2.08694 0.00001 0.00180 -0.00588 -0.00408 -2.09102 D10 1.44173 0.00018 0.00986 0.00320 0.01307 1.45480 D11 -2.85276 -0.00001 0.01093 0.00225 0.01316 -2.83960 D12 -0.74424 0.00003 0.01265 0.00199 0.01463 -0.72961 D13 -2.98031 0.00019 -0.00375 0.01369 0.00994 -2.97037 D14 1.31728 0.00023 -0.00269 0.01430 0.01161 1.32888 D15 -0.61657 0.00023 -0.00418 0.01418 0.01001 -0.60656 D16 -0.50811 -0.00006 0.00405 -0.00497 -0.00093 -0.50904 D17 1.50115 -0.00004 0.00618 -0.00653 -0.00036 1.50078 D18 -2.65016 -0.00005 0.00724 -0.00626 0.00098 -2.64918 D19 1.60532 0.00005 0.00533 -0.00764 -0.00231 1.60301 D20 -2.66861 0.00006 0.00746 -0.00920 -0.00174 -2.67036 D21 -0.53673 0.00005 0.00852 -0.00893 -0.00040 -0.53714 D22 -2.51862 -0.00014 0.00523 -0.00766 -0.00243 -2.52105 D23 -0.50936 -0.00013 0.00736 -0.00922 -0.00186 -0.51123 D24 1.62252 -0.00014 0.00842 -0.00894 -0.00052 1.62199 D25 0.27928 -0.00007 -0.00531 0.00141 -0.00391 0.27538 D26 -1.88369 0.00007 -0.00496 0.00331 -0.00165 -1.88535 D27 2.34066 0.00006 -0.00529 0.00323 -0.00206 2.33861 D28 1.10863 -0.00002 0.00595 -0.00630 -0.00034 1.10828 D29 -1.01116 -0.00001 0.00693 -0.00578 0.00115 -1.01000 D30 -3.08384 -0.00028 0.00680 -0.00879 -0.00199 -3.08582 D31 -3.10869 0.00007 0.00736 -0.00864 -0.00128 -3.10997 D32 1.05472 0.00008 0.00834 -0.00812 0.00022 1.05493 D33 -1.01797 -0.00019 0.00821 -0.01113 -0.00292 -1.02089 D34 -1.07158 0.00011 0.00627 -0.00699 -0.00072 -1.07231 D35 3.09182 0.00011 0.00725 -0.00647 0.00077 3.09259 D36 1.01914 -0.00016 0.00712 -0.00948 -0.00237 1.01677 D37 2.58791 0.00002 0.00082 0.00615 0.00696 2.59488 D38 0.53409 -0.00004 -0.00147 0.00642 0.00494 0.53904 D39 -1.50911 0.00002 -0.00060 0.00737 0.00676 -1.50234 D40 0.54409 0.00002 -0.00155 0.00796 0.00641 0.55050 D41 -1.50972 -0.00003 -0.00384 0.00823 0.00438 -1.50534 D42 2.73026 0.00002 -0.00297 0.00918 0.00621 2.73647 D43 -1.53520 0.00005 -0.00159 0.00731 0.00572 -1.52948 D44 2.69417 -0.00000 -0.00388 0.00759 0.00370 2.69787 D45 0.65097 0.00005 -0.00301 0.00853 0.00552 0.65649 D46 1.65110 0.00004 0.00120 -0.00519 -0.00398 1.64712 D47 -2.49124 -0.00015 -0.00122 -0.00590 -0.00712 -2.49835 D48 -0.46338 -0.00007 0.00207 -0.00808 -0.00602 -0.46940 D49 -2.52354 0.00005 0.00057 -0.00515 -0.00458 -2.52811 D50 -0.38269 -0.00013 -0.00185 -0.00586 -0.00771 -0.39040 D51 1.64517 -0.00006 0.00144 -0.00805 -0.00661 1.63856 D52 -0.46813 0.00010 -0.00123 -0.00546 -0.00669 -0.47483 D53 1.67272 -0.00009 -0.00365 -0.00617 -0.00983 1.66289 D54 -2.58262 -0.00001 -0.00036 -0.00836 -0.00872 -2.59134 D55 1.15439 0.00015 0.01870 -0.00959 0.00910 1.16350 D56 -2.98464 0.00003 0.01983 -0.00870 0.01113 -2.97350 D57 -0.93714 0.00008 0.02018 -0.00922 0.01096 -0.92618 D58 -0.94918 -0.00007 0.02073 -0.00895 0.01179 -0.93739 D59 1.19498 -0.00018 0.02186 -0.00805 0.01381 1.20879 D60 -3.04071 -0.00014 0.02221 -0.00857 0.01364 -3.02707 D61 -3.02463 0.00013 0.01813 -0.00828 0.00985 -3.01478 D62 -0.88047 0.00001 0.01927 -0.00739 0.01188 -0.86859 D63 1.16703 0.00006 0.01961 -0.00791 0.01170 1.17873 D64 0.06812 0.00012 0.00460 0.00281 0.00741 0.07553 D65 2.26133 0.00007 0.00165 0.00327 0.00492 2.26625 D66 -1.94668 0.00003 0.00266 0.00470 0.00735 -1.93932 D67 -1.81496 0.00017 0.03876 0.00498 0.04373 -1.77123 D68 2.51865 0.00029 0.03848 0.00601 0.04450 2.56314 D69 0.15838 0.00018 0.03685 0.00485 0.04170 0.20008 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.075332 0.001800 NO RMS Displacement 0.017515 0.001200 NO Predicted change in Energy=-5.926404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.889002 -8.345495 2.198980 2 8 0 1.888035 -7.265182 2.198916 3 8 0 2.537084 -9.767172 2.364971 4 8 0 4.004437 -7.901481 3.328354 5 8 0 7.454157 -6.968477 5.280880 6 6 0 6.303181 -5.410783 2.234054 7 6 0 6.965713 -5.258321 3.601097 8 6 0 6.517403 -6.510596 4.351037 9 6 0 6.374558 -7.544909 3.226454 10 6 0 5.239592 -8.546007 3.407086 11 8 0 6.194601 -6.808447 2.025462 12 6 0 4.931204 -4.756474 2.122268 13 1 0 6.942042 -5.023253 1.443452 14 1 0 8.046420 -5.295851 3.508173 15 1 0 6.704532 -4.347570 4.120830 16 1 0 5.555548 -6.349262 4.822016 17 1 0 7.313135 -8.089971 3.163154 18 1 0 5.319820 -9.330040 2.664550 19 1 0 5.350773 -9.002296 4.387109 20 8 0 3.839141 -8.250335 0.870891 21 1 0 4.450296 -7.528958 0.962474 22 1 0 5.015349 -3.678757 2.250237 23 1 0 4.245383 -5.150121 2.862110 24 1 0 4.496187 -4.951060 1.146751 25 15 0 7.542497 -6.332046 6.787161 26 8 0 8.765909 -6.869667 7.392010 27 8 0 6.242931 -7.036953 7.494793 28 8 0 7.224731 -4.887624 6.706621 29 1 0 5.547337 -6.394891 7.514112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472756 0.000000 3 O 1.473962 2.590133 0.000000 4 O 1.648281 2.481867 2.561647 0.000000 5 O 5.677581 6.369321 6.364968 4.072274 0.000000 6 C 4.502264 4.788898 5.760100 3.561641 3.610305 7 C 5.302466 5.637057 6.439759 3.978672 2.446402 8 C 4.600380 5.160627 5.512956 3.048841 1.397058 9 C 3.720987 4.611179 4.517390 2.398958 2.391333 10 C 2.650471 3.785910 3.143373 1.395428 3.302121 11 O 3.649603 4.334190 4.716645 2.772916 3.494257 12 C 4.130078 3.944664 5.558580 3.493509 4.608154 13 H 5.294832 5.580319 6.538931 4.524000 4.332668 14 H 6.132966 6.596827 7.186960 4.812407 2.508175 15 H 5.851084 5.950198 7.058523 4.533079 2.962567 16 H 4.239780 4.601111 5.179798 2.654497 2.049072 17 H 4.535182 5.571512 5.124526 3.318177 2.400500 18 H 2.663636 4.032072 2.832746 2.052231 4.120383 19 H 3.358513 4.449304 3.548369 2.036019 3.059325 20 O 1.635738 2.557536 2.495680 2.487599 5.844612 21 H 2.152514 2.857192 3.261438 2.436176 5.290175 22 H 5.128589 4.758695 6.574478 4.473888 5.094589 23 H 3.534108 3.235799 4.947988 2.800967 4.410567 24 H 3.900310 3.642070 5.340138 3.702188 5.469056 25 P 6.838157 7.341367 7.510660 5.190793 1.637600 26 O 7.980205 8.627271 8.512633 6.344253 2.487434 27 O 6.403651 6.860285 6.892203 4.808063 2.524513 28 O 7.146625 7.379195 8.039524 5.555746 2.532849 29 H 6.254776 6.511467 6.851828 4.708600 2.992038 6 7 8 9 10 6 C 0.000000 7 C 1.526760 0.000000 8 C 2.395223 1.526953 0.000000 9 C 2.354665 2.391298 1.534567 0.000000 10 C 3.512386 3.718335 2.582003 1.524130 0.000000 11 O 1.417309 2.340967 2.366688 1.420261 2.416617 12 C 1.524119 2.564763 3.249674 3.328344 4.013281 13 H 1.087831 2.170541 3.293412 3.140045 4.377670 14 H 2.162283 1.085344 2.126950 2.816514 4.295581 15 H 2.202596 1.080650 2.183276 3.336431 4.503593 16 H 2.852586 2.160871 1.083057 2.155497 2.632023 17 H 3.010196 2.886302 2.130418 1.087210 2.137067 18 H 4.063607 4.490544 3.496814 2.148232 1.082823 19 H 4.294378 4.152492 2.751525 2.125848 1.086741 20 O 3.999095 5.116798 4.723472 3.531946 2.912210 21 H 3.088166 4.294816 4.097847 2.971304 2.762880 22 H 2.158399 2.850221 3.832602 4.212788 5.007864 23 H 2.167241 2.820993 3.038070 3.225081 3.580152 24 H 2.158425 3.495251 4.096939 3.818573 4.311080 25 P 4.807849 3.411243 2.649037 3.938750 4.650796 26 O 5.898973 4.495350 3.798978 4.850399 5.578947 27 O 5.506671 4.341292 3.199310 4.300472 4.471384 28 O 4.596390 3.138278 2.946715 4.460439 5.311447 29 H 5.423908 4.314542 3.310507 4.515623 4.646468 11 12 13 14 15 11 O 0.000000 12 C 2.411667 0.000000 13 H 2.020971 2.139027 0.000000 14 H 2.813470 3.451989 2.357336 0.000000 15 H 3.272081 2.702989 2.771519 1.753639 0.000000 16 H 2.905159 3.196157 3.885275 3.006709 2.412177 17 H 2.046403 4.227203 3.535512 2.909270 3.910640 18 H 2.744468 4.621970 4.761418 4.941733 5.372447 19 H 3.332025 4.830377 5.199042 4.666559 4.854898 20 O 2.993370 3.868541 4.513300 5.778012 5.831307 21 H 2.166029 3.043528 3.566328 4.939581 5.017771 22 H 3.352032 1.088545 2.484093 3.658522 2.607637 23 H 2.692484 1.082901 3.049698 3.858305 2.876783 24 H 2.665826 1.085696 2.464843 4.277773 3.753150 25 P 4.971676 5.573375 5.534322 3.475544 3.427776 26 O 5.951068 6.851331 6.490076 4.251912 4.616369 27 O 5.474315 5.982076 6.415799 4.709262 4.339295 28 O 5.163717 5.127744 5.272500 3.327445 2.692318 29 H 5.542134 5.668863 6.378049 4.847768 4.128557 16 17 18 19 20 16 H 0.000000 17 H 2.978423 0.000000 18 H 3.687176 2.399934 0.000000 19 H 2.696231 2.486216 1.753734 0.000000 20 O 4.708664 4.165191 2.564251 3.900546 0.000000 21 H 4.184416 3.654255 2.626220 3.835324 0.949885 22 H 3.746660 5.056881 5.674625 5.746198 4.917864 23 H 2.644940 4.259630 4.320320 4.287978 3.706927 24 H 4.072443 4.674809 4.707181 5.257637 3.375355 25 P 2.794648 4.034394 5.560952 4.206440 7.238572 26 O 4.145130 4.634967 6.346483 5.024011 8.288804 27 O 2.844143 4.584461 5.426014 3.783677 7.150284 28 O 2.911064 4.776924 6.300959 5.081572 7.538288 29 H 2.692495 4.992212 5.673193 4.076192 7.105841 21 22 23 24 25 21 H 0.000000 22 H 4.098984 0.000000 23 H 3.051143 1.769788 0.000000 24 H 2.584884 1.762375 1.744988 0.000000 25 P 6.702335 5.831818 5.260602 6.557542 0.000000 26 O 7.771623 7.119441 6.626613 7.804796 1.466839 27 O 6.791671 6.347425 5.386287 6.906497 1.639057 28 O 6.904300 5.118797 4.870902 6.193636 1.481154 29 H 6.738959 5.947165 4.988553 6.613082 2.124399 26 27 28 29 26 O 0.000000 27 O 2.530607 0.000000 28 O 2.602592 2.490937 0.000000 29 H 3.255692 0.946820 2.395318 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.315882 0.813371 0.288540 2 8 0 3.668311 0.348790 1.640934 3 8 0 3.830097 2.067874 -0.289704 4 8 0 1.668286 0.800914 0.242668 5 8 0 -2.224003 0.162704 -0.770342 6 6 0 0.227682 -2.425864 -0.202138 7 6 0 -1.207562 -1.935137 -0.028185 8 6 0 -1.087028 -0.423719 -0.208944 9 6 0 0.085616 -0.293240 -1.190156 10 6 0 0.984637 0.917333 -0.968237 11 8 0 0.838126 -1.492402 -1.076650 12 6 0 1.021442 -2.524648 1.095216 13 1 0 0.253925 -3.390808 -0.703706 14 1 0 -1.840373 -2.315384 -0.823756 15 1 0 -1.656707 -2.205547 0.916776 16 1 0 -0.831894 0.053460 0.729256 17 1 0 -0.332040 -0.237997 -2.192422 18 1 0 1.672913 1.020611 -1.797764 19 1 0 0.353275 1.801599 -0.946766 20 8 0 3.596954 -0.360691 -0.815188 21 1 0 2.929233 -1.032961 -0.748224 22 1 0 0.573500 -3.264237 1.756491 23 1 0 1.063279 -1.570307 1.605273 24 1 0 2.044998 -2.824345 0.892110 25 15 0 -3.516510 0.569632 0.149206 26 8 0 -4.591230 0.926512 -0.783118 27 8 0 -2.962203 1.932462 0.871665 28 8 0 -3.657977 -0.432191 1.230944 29 1 0 -2.700300 1.700738 1.751539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423593 0.2026617 0.1819743 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1708.5776798320 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.89D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002423 -0.000228 -0.000064 Ang= 0.28 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) = -1589.61345436 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 15 0.000618460 -0.001334126 0.000665276 2 8 -0.000964440 0.000957168 -0.000275400 3 8 -0.000299972 -0.000172830 0.000125149 4 8 0.000339349 0.000036044 0.000185496 5 8 -0.000129269 -0.000902748 0.000300473 6 6 0.000015290 -0.000017327 -0.000174183 7 6 -0.000407190 0.000101323 0.000161557 8 6 -0.000168089 0.000843854 -0.000299132 9 6 -0.000130005 0.000175922 0.000437250 10 6 0.000430974 -0.000064210 0.000922560 11 8 0.000332639 -0.000358208 -0.000424281 12 6 -0.000256260 -0.000271007 0.000302445 13 1 -0.000093675 0.000223501 -0.000000574 14 1 0.000148668 -0.000142812 -0.000011493 15 1 0.000156359 -0.000124704 -0.000106831 16 1 0.000135316 -0.000087376 0.000009577 17 1 -0.000063102 0.000105182 -0.000230990 18 1 -0.000072665 0.000215101 -0.000155163 19 1 -0.000070257 -0.000143345 -0.000229041 20 8 -0.000437158 0.000190467 -0.001234342 21 1 0.000528177 0.000143526 0.000147657 22 1 0.000087613 0.000095028 -0.000078760 23 1 0.000102964 0.000115889 -0.000234143 24 1 -0.000033112 0.000156675 -0.000079207 25 15 -0.001295374 0.000817043 -0.000465572 26 8 0.001347213 -0.000585357 0.000729053 27 8 0.000373141 0.000070262 0.000052419 28 8 -0.000083567 -0.000003040 0.000114965 29 1 -0.000112027 -0.000039896 -0.000154762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347213 RMS 0.000439323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638806 RMS 0.000281318 Search for a local minimum. Step number 32 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 25 28 27 29 30 31 32 DE= -7.27D-05 DEPred=-5.93D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.6294D+00 4.4922D-01 Trust test= 1.23D+00 RLast= 1.50D-01 DXMaxT set to 9.69D-01 ITU= 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00295 0.00381 0.00512 0.00629 Eigenvalues --- 0.00657 0.00929 0.01405 0.02682 0.03075 Eigenvalues --- 0.03214 0.04123 0.04276 0.04976 0.05053 Eigenvalues --- 0.05315 0.05486 0.05615 0.05927 0.06024 Eigenvalues --- 0.06123 0.06649 0.06853 0.06997 0.07592 Eigenvalues --- 0.07921 0.08567 0.11711 0.12922 0.14243 Eigenvalues --- 0.15525 0.15623 0.15974 0.16004 0.16093 Eigenvalues --- 0.16317 0.16601 0.16788 0.17293 0.18009 Eigenvalues --- 0.18815 0.19296 0.20421 0.21013 0.22758 Eigenvalues --- 0.22988 0.23706 0.23902 0.24075 0.25087 Eigenvalues --- 0.25823 0.26106 0.26651 0.27600 0.28191 Eigenvalues --- 0.29930 0.32253 0.33530 0.33842 0.33914 Eigenvalues --- 0.34024 0.34095 0.34706 0.34867 0.35010 Eigenvalues --- 0.35346 0.35919 0.36015 0.39393 0.40407 Eigenvalues --- 0.42219 0.46560 0.47078 0.48536 0.53812 Eigenvalues --- 0.54690 0.59052 0.64522 0.67266 1.17295 Eigenvalues --- 1.27985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 RFO step: Lambda=-4.72150980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41614 -0.19822 -0.25749 0.03957 Iteration 1 RMS(Cart)= 0.01210022 RMS(Int)= 0.00010381 Iteration 2 RMS(Cart)= 0.00011572 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78311 0.00136 -0.00065 0.00055 -0.00010 2.78301 R2 2.78538 0.00025 0.00033 -0.00024 0.00009 2.78547 R3 3.11480 0.00083 -0.00061 0.00067 0.00006 3.11486 R4 3.09110 0.00095 0.00027 0.00132 0.00159 3.09269 R5 2.63698 0.00013 0.00128 -0.00096 0.00032 2.63730 R6 2.64006 0.00066 -0.00005 0.00082 0.00077 2.64082 R7 3.09461 0.00037 0.00083 0.00021 0.00104 3.09565 R8 2.88516 0.00022 -0.00008 0.00056 0.00049 2.88565 R9 2.67833 0.00025 -0.00112 0.00035 -0.00077 2.67756 R10 2.88017 0.00014 0.00003 0.00042 0.00045 2.88062 R11 2.05570 0.00003 0.00014 0.00004 0.00017 2.05587 R12 2.88552 -0.00004 -0.00040 0.00002 -0.00038 2.88514 R13 2.05100 0.00015 0.00012 0.00014 0.00026 2.05126 R14 2.04213 -0.00019 0.00034 -0.00048 -0.00014 2.04200 R15 2.89991 0.00005 -0.00067 0.00015 -0.00052 2.89939 R16 2.04668 -0.00013 0.00021 -0.00019 0.00003 2.04671 R17 2.88019 0.00008 0.00039 -0.00191 -0.00151 2.87867 R18 2.68390 0.00031 -0.00126 0.00140 0.00014 2.68404 R19 2.05453 -0.00009 0.00027 -0.00036 -0.00008 2.05444 R20 2.04624 -0.00005 -0.00062 0.00033 -0.00029 2.04595 R21 2.05364 -0.00015 0.00061 -0.00050 0.00010 2.05375 R22 2.05705 0.00009 -0.00017 0.00022 0.00005 2.05710 R23 2.04639 -0.00027 0.00055 -0.00066 -0.00011 2.04628 R24 2.05167 0.00006 0.00050 0.00009 0.00059 2.05226 R25 1.79502 0.00046 -0.00055 0.00035 -0.00019 1.79483 R26 2.77192 0.00164 -0.00022 0.00076 0.00055 2.77247 R27 3.09737 -0.00026 -0.00047 -0.00034 -0.00081 3.09656 R28 2.79898 0.00001 0.00005 -0.00011 -0.00006 2.79892 R29 1.78923 0.00005 0.00015 -0.00002 0.00013 1.78936 A1 2.14748 -0.00017 0.00105 -0.00064 0.00041 2.14788 A2 1.83628 -0.00008 -0.00091 0.00100 0.00008 1.83636 A3 1.93059 -0.00066 0.00088 -0.00171 -0.00083 1.92976 A4 1.92222 0.00000 0.00101 0.00041 0.00142 1.92364 A5 1.86109 0.00018 -0.00107 0.00077 -0.00031 1.86078 A6 1.71889 0.00100 -0.00146 0.00039 -0.00107 1.71782 A7 2.10975 0.00105 -0.00306 0.00218 -0.00087 2.10887 A8 2.11881 -0.00003 0.00091 -0.00088 0.00003 2.11885 A9 1.83744 -0.00016 0.00019 -0.00010 0.00009 1.83753 A10 1.99701 0.00007 -0.00113 0.00039 -0.00074 1.99627 A11 1.93941 0.00003 0.00069 -0.00058 0.00012 1.93952 A12 1.92154 0.00018 0.00034 0.00073 0.00107 1.92261 A13 1.86433 0.00007 0.00030 0.00038 0.00068 1.86501 A14 1.89908 -0.00017 -0.00027 -0.00077 -0.00104 1.89804 A15 1.80334 0.00025 -0.00135 0.00105 -0.00031 1.80303 A16 1.93048 -0.00009 0.00014 -0.00048 -0.00034 1.93014 A17 1.99316 -0.00004 0.00065 0.00005 0.00070 1.99386 A18 1.88182 -0.00013 0.00044 -0.00106 -0.00061 1.88121 A19 1.96493 -0.00005 -0.00038 0.00053 0.00016 1.96509 A20 1.88702 0.00005 0.00044 -0.00015 0.00029 1.88731 A21 1.98102 0.00021 -0.00083 0.00125 0.00043 1.98145 A22 1.90632 -0.00010 0.00188 -0.00181 0.00008 1.90640 A23 1.93357 -0.00011 0.00067 0.00002 0.00069 1.93427 A24 1.79279 -0.00014 -0.00092 -0.00038 -0.00131 1.79147 A25 1.93067 0.00007 -0.00069 0.00045 -0.00023 1.93043 A26 1.91390 0.00007 -0.00015 0.00037 0.00021 1.91411 A27 2.00995 -0.00011 -0.00009 0.00079 0.00070 2.01066 A28 1.85666 0.00016 -0.00002 0.00070 0.00067 1.85733 A29 1.87572 0.00007 -0.00016 0.00069 0.00052 1.87624 A30 1.92459 0.00009 -0.00090 -0.00016 -0.00105 1.92354 A31 1.89702 -0.00002 0.00053 -0.00091 -0.00039 1.89663 A32 1.89665 -0.00020 0.00070 -0.00117 -0.00047 1.89618 A33 1.92737 0.00010 -0.00126 -0.00066 -0.00192 1.92546 A34 1.94049 -0.00009 0.00114 -0.00223 -0.00109 1.93940 A35 1.91279 -0.00005 -0.00019 0.00149 0.00130 1.91409 A36 1.91680 -0.00007 0.00038 -0.00166 -0.00129 1.91552 A37 1.88228 0.00010 0.00017 0.00231 0.00248 1.88476 A38 1.88263 0.00001 -0.00024 0.00094 0.00069 1.88333 A39 1.95756 -0.00009 -0.00050 -0.00042 -0.00093 1.95663 A40 1.92498 -0.00016 0.00025 -0.00007 0.00019 1.92517 A41 1.94328 0.00014 0.00024 0.00003 0.00027 1.94355 A42 1.92798 0.00011 -0.00027 0.00018 -0.00009 1.92790 A43 1.90555 0.00004 -0.00085 0.00055 -0.00030 1.90525 A44 1.89025 -0.00007 -0.00126 -0.00058 -0.00184 1.88841 A45 1.87021 -0.00006 0.00188 -0.00013 0.00174 1.87196 A46 1.91732 0.00007 0.00040 -0.00053 -0.00012 1.91719 A47 1.85650 0.00018 -0.00042 0.00066 0.00024 1.85674 A48 1.75911 -0.00023 0.00207 -0.00088 0.00119 1.76030 A49 1.89379 0.00013 -0.00192 0.00043 -0.00150 1.89229 A50 1.90249 -0.00011 -0.00159 -0.00026 -0.00185 1.90064 A51 2.16372 -0.00000 0.00140 -0.00014 0.00126 2.16498 A52 1.84707 -0.00001 0.00068 0.00001 0.00069 1.84776 A53 1.87514 0.00004 0.00084 0.00053 0.00137 1.87651 D1 -2.90829 0.00005 -0.02159 0.00095 -0.02065 -2.92894 D2 1.02659 0.00033 -0.02298 0.00069 -0.02230 1.00429 D3 -0.91563 -0.00032 -0.02144 -0.00046 -0.02190 -0.93753 D4 1.29544 0.00045 0.01171 0.00694 0.01865 1.31409 D5 -2.61263 -0.00017 0.01292 0.00533 0.01826 -2.59438 D6 -0.62178 0.00028 0.01312 0.00616 0.01929 -0.60250 D7 2.12099 0.00010 0.01120 0.00309 0.01429 2.13529 D8 -0.01133 0.00018 0.01081 0.00718 0.01799 0.00666 D9 -2.09102 0.00026 0.01052 0.00645 0.01697 -2.07404 D10 1.45480 0.00010 0.00649 -0.00559 0.00090 1.45570 D11 -2.83960 -0.00002 0.00606 -0.00648 -0.00042 -2.84002 D12 -0.72961 -0.00007 0.00751 -0.00718 0.00033 -0.72928 D13 -2.97037 0.00007 0.01268 0.00019 0.01287 -2.95750 D14 1.32888 0.00022 0.01373 0.00061 0.01434 1.34322 D15 -0.60656 0.00030 0.01271 0.00084 0.01356 -0.59300 D16 -0.50904 -0.00003 -0.00254 0.00095 -0.00160 -0.51063 D17 1.50078 -0.00009 -0.00268 0.00007 -0.00261 1.49817 D18 -2.64918 -0.00012 -0.00152 -0.00046 -0.00198 -2.65116 D19 1.60301 0.00012 -0.00266 0.00202 -0.00064 1.60237 D20 -2.67036 0.00006 -0.00280 0.00114 -0.00165 -2.67201 D21 -0.53714 0.00003 -0.00164 0.00061 -0.00102 -0.53816 D22 -2.52105 -0.00003 -0.00333 0.00083 -0.00250 -2.52355 D23 -0.51123 -0.00009 -0.00347 -0.00005 -0.00352 -0.51475 D24 1.62199 -0.00012 -0.00231 -0.00058 -0.00289 1.61910 D25 0.27538 -0.00002 -0.00049 -0.00059 -0.00108 0.27430 D26 -1.88535 -0.00010 0.00056 -0.00142 -0.00085 -1.88620 D27 2.33861 -0.00003 0.00053 -0.00112 -0.00058 2.33802 D28 1.10828 0.00003 -0.00202 -0.00111 -0.00313 1.10516 D29 -1.01000 -0.00000 -0.00128 -0.00178 -0.00305 -1.01306 D30 -3.08582 -0.00009 -0.00360 -0.00175 -0.00536 -3.09118 D31 -3.10997 -0.00000 -0.00228 -0.00045 -0.00274 -3.11270 D32 1.05493 -0.00004 -0.00154 -0.00112 -0.00266 1.05227 D33 -1.02089 -0.00013 -0.00386 -0.00110 -0.00497 -1.02585 D34 -1.07231 0.00007 -0.00189 -0.00002 -0.00192 -1.07422 D35 3.09259 0.00004 -0.00115 -0.00069 -0.00184 3.09075 D36 1.01677 -0.00005 -0.00347 -0.00067 -0.00414 1.01263 D37 2.59488 -0.00011 0.00544 -0.00303 0.00240 2.59728 D38 0.53904 0.00000 0.00416 -0.00125 0.00291 0.54194 D39 -1.50234 -0.00003 0.00515 -0.00167 0.00347 -1.49887 D40 0.55050 -0.00007 0.00574 -0.00254 0.00320 0.55370 D41 -1.50534 0.00004 0.00447 -0.00076 0.00371 -1.50163 D42 2.73647 0.00000 0.00545 -0.00118 0.00427 2.74074 D43 -1.52948 -0.00001 0.00513 -0.00198 0.00315 -1.52633 D44 2.69787 0.00009 0.00385 -0.00020 0.00365 2.70152 D45 0.65649 0.00006 0.00484 -0.00062 0.00422 0.66070 D46 1.64712 -0.00023 -0.00310 -0.00012 -0.00322 1.64390 D47 -2.49835 -0.00007 -0.00432 0.00071 -0.00361 -2.50196 D48 -0.46940 -0.00018 -0.00360 0.00003 -0.00357 -0.47296 D49 -2.52811 -0.00011 -0.00367 0.00028 -0.00339 -2.53151 D50 -0.39040 0.00006 -0.00489 0.00110 -0.00378 -0.39418 D51 1.63856 -0.00006 -0.00417 0.00043 -0.00374 1.63482 D52 -0.47483 -0.00007 -0.00502 0.00077 -0.00425 -0.47908 D53 1.66289 0.00009 -0.00623 0.00159 -0.00464 1.65825 D54 -2.59134 -0.00002 -0.00552 0.00092 -0.00460 -2.59594 D55 1.16350 0.00006 0.00454 -0.00853 -0.00399 1.15950 D56 -2.97350 -0.00004 0.00540 -0.01291 -0.00751 -2.98102 D57 -0.92618 -0.00001 0.00541 -0.01138 -0.00597 -0.93215 D58 -0.93739 -0.00014 0.00531 -0.00988 -0.00457 -0.94196 D59 1.20879 -0.00024 0.00616 -0.01425 -0.00809 1.20070 D60 -3.02707 -0.00020 0.00617 -0.01272 -0.00654 -3.03361 D61 -3.01478 0.00006 0.00466 -0.00780 -0.00314 -3.01792 D62 -0.86859 -0.00004 0.00552 -0.01217 -0.00666 -0.87525 D63 1.17873 -0.00000 0.00553 -0.01064 -0.00511 1.17362 D64 0.07553 -0.00004 0.00346 -0.00033 0.00312 0.07865 D65 2.26625 -0.00001 0.00278 0.00100 0.00378 2.27003 D66 -1.93932 -0.00011 0.00332 -0.00092 0.00240 -1.93693 D67 -1.77123 0.00011 0.02476 0.00481 0.02957 -1.74166 D68 2.56314 0.00006 0.02484 0.00456 0.02940 2.59254 D69 0.20008 0.00015 0.02369 0.00494 0.02862 0.22870 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.051944 0.001800 NO RMS Displacement 0.012125 0.001200 NO Predicted change in Energy=-2.368501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.884773 -8.350982 2.210738 2 8 0 1.871063 -7.282805 2.226403 3 8 0 2.552131 -9.777790 2.372824 4 8 0 4.008343 -7.897527 3.328285 5 8 0 7.450164 -6.967413 5.284157 6 6 0 6.309839 -5.411943 2.230913 7 6 0 6.971747 -5.259438 3.598541 8 6 0 6.517672 -6.508519 4.349928 9 6 0 6.376719 -7.543707 3.226288 10 6 0 5.242434 -8.544692 3.405049 11 8 0 6.197982 -6.809163 2.023852 12 6 0 4.940001 -4.752830 2.117877 13 1 0 6.949869 -5.026094 1.440308 14 1 0 8.052465 -5.302411 3.506491 15 1 0 6.714357 -4.346791 4.116685 16 1 0 5.554313 -6.343507 4.816569 17 1 0 7.315324 -8.088782 3.164306 18 1 0 5.321258 -9.324239 2.657877 19 1 0 5.353184 -9.006395 4.382643 20 8 0 3.818981 -8.237444 0.871797 21 1 0 4.433225 -7.519317 0.967121 22 1 0 5.027299 -3.675549 2.247599 23 1 0 4.251528 -5.145077 2.855913 24 1 0 4.506855 -4.942718 1.140255 25 15 0 7.534694 -6.328656 6.790269 26 8 0 8.764081 -6.854241 7.394280 27 8 0 6.244852 -7.045695 7.502491 28 8 0 7.202148 -4.887756 6.706880 29 1 0 5.533695 -6.420520 7.499660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472704 0.000000 3 O 1.474009 2.590414 0.000000 4 O 1.648315 2.481933 2.562977 0.000000 5 O 5.674766 6.369905 6.353331 4.066532 0.000000 6 C 4.513251 4.816936 5.762042 3.560792 3.611389 7 C 5.309143 5.656302 6.438237 3.976722 2.446908 8 C 4.600952 5.167190 5.506595 3.044640 1.397464 9 C 3.725147 4.622637 4.510766 2.396831 2.391490 10 C 2.649993 3.787836 3.134286 1.395599 3.300444 11 O 3.659164 4.357475 4.714526 2.771389 3.496082 12 C 4.144790 3.978810 5.569304 3.496025 4.607670 13 H 5.307867 5.612928 6.541277 4.523512 4.335226 14 H 6.138225 6.615913 7.181079 4.808462 2.509002 15 H 5.859343 5.970832 7.061227 4.533411 2.961767 16 H 4.236362 4.599736 5.174871 2.649527 2.049914 17 H 4.539584 5.582942 5.115389 3.316564 2.401961 18 H 2.661507 4.032055 2.820467 2.051511 4.121191 19 H 3.352579 4.443568 3.532750 2.037120 3.060638 20 O 1.636581 2.557475 2.496129 2.487114 5.853835 21 H 2.153126 2.864682 3.258101 2.428716 5.295594 22 H 5.143098 4.793180 6.586311 4.475629 5.091888 23 H 3.544305 3.260794 4.958161 2.803258 4.410051 24 H 3.923436 3.688241 5.358926 3.710375 5.471231 25 P 6.832545 7.335937 7.499085 5.184770 1.638148 26 O 7.979700 8.625794 8.505909 6.343328 2.488334 27 O 6.402855 6.857357 6.885784 4.811610 2.525849 28 O 7.130846 7.364197 8.019921 5.538413 2.531921 29 H 6.222232 6.478089 6.815089 4.680664 2.980000 6 7 8 9 10 6 C 0.000000 7 C 1.527020 0.000000 8 C 2.394975 1.526752 0.000000 9 C 2.353649 2.389668 1.534291 0.000000 10 C 3.511705 3.717642 2.581672 1.523329 0.000000 11 O 1.416902 2.340942 2.367112 1.420335 2.415127 12 C 1.524357 2.564569 3.248622 3.328923 4.015781 13 H 1.087922 2.170921 3.293975 3.139522 4.376765 14 H 2.162370 1.085482 2.126423 2.812480 4.291731 15 H 2.203252 1.080577 2.183153 3.335728 4.505037 16 H 2.850307 2.160536 1.083071 2.155418 2.633415 17 H 3.007938 2.883018 2.130535 1.087165 2.136045 18 H 4.057789 4.486821 3.496100 2.146481 1.082668 19 H 4.297118 4.156231 2.756173 2.127026 1.086796 20 O 4.004376 5.122850 4.729642 3.544985 2.921982 21 H 3.091905 4.298316 4.100002 2.980201 2.765810 22 H 2.158761 2.848618 3.829716 4.212055 5.009444 23 H 2.167599 2.822086 3.037510 3.225994 3.583410 24 H 2.158808 3.495594 4.098429 3.822704 4.317937 25 P 4.809196 3.412808 2.649895 3.939444 4.650268 26 O 5.896092 4.490378 3.799205 4.852528 5.583332 27 O 5.519322 4.354298 3.209617 4.307124 4.476703 28 O 4.594048 3.138949 2.941191 4.455326 5.302429 29 H 5.420270 4.316808 3.301025 4.498216 4.621989 11 12 13 14 15 11 O 0.000000 12 C 2.412440 0.000000 13 H 2.021186 2.138538 0.000000 14 H 2.812050 3.452205 2.358215 0.000000 15 H 3.272594 2.703413 2.771265 1.753876 0.000000 16 H 2.903517 3.192267 3.883592 3.006817 2.412968 17 H 2.046097 4.226790 3.533523 2.902469 3.907772 18 H 2.737925 4.618954 4.754881 4.935051 5.370645 19 H 3.332478 4.836601 5.200917 4.666183 4.861630 20 O 3.004474 3.866774 4.520888 5.786054 5.835211 21 H 2.176090 3.038834 3.574012 4.945904 5.018789 22 H 3.352626 1.088569 2.484344 3.658294 2.605803 23 H 2.692618 1.082843 3.049449 3.859421 2.879641 24 H 2.669133 1.086010 2.462783 4.277826 3.753309 25 P 4.973572 5.571975 5.537217 3.479147 3.427651 26 O 5.952176 6.846893 6.487162 4.246114 4.607744 27 O 5.483943 5.996160 6.428522 4.719589 4.355250 28 O 5.160514 5.118053 5.274425 3.337285 2.690668 29 H 5.529629 5.665443 6.376968 4.851780 4.139907 16 17 18 19 20 16 H 0.000000 17 H 2.979449 0.000000 18 H 3.687686 2.399817 0.000000 19 H 2.705498 2.485228 1.754098 0.000000 20 O 4.707398 4.183553 2.574498 3.907826 0.000000 21 H 4.178232 3.668571 2.627737 3.837124 0.949784 22 H 3.741036 5.054902 5.671194 5.751742 4.915664 23 H 2.641525 4.259971 4.318441 4.295850 3.699533 24 H 4.071199 4.677820 4.707881 5.267146 3.376456 25 P 2.796000 4.036555 5.563225 4.210218 7.244191 26 O 4.148259 4.638499 6.355111 5.033483 8.301208 27 O 2.860785 4.588441 5.432777 3.791157 7.160392 28 O 2.899629 4.775898 6.294009 5.077789 7.530898 29 H 2.684275 4.975198 5.649741 4.054027 7.083080 21 22 23 24 25 21 H 0.000000 22 H 4.094766 0.000000 23 H 3.039336 1.769571 0.000000 24 H 2.583458 1.761474 1.746317 0.000000 25 P 6.704166 5.827680 5.259200 6.558299 0.000000 26 O 7.778626 7.110270 6.624285 7.803251 1.467128 27 O 6.798336 6.360362 5.401516 6.922513 1.638627 28 O 6.894700 5.107308 4.858222 6.185058 1.481125 29 H 6.715092 5.947726 4.983482 6.609109 2.125011 26 27 28 29 26 O 0.000000 27 O 2.528810 0.000000 28 O 2.603693 2.491207 0.000000 29 H 3.261076 0.946888 2.400333 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.313635 0.820411 0.286946 2 8 0 3.665665 0.385255 1.649140 3 8 0 3.821235 2.066140 -0.315718 4 8 0 1.666326 0.793132 0.236245 5 8 0 -2.222686 0.161051 -0.770107 6 6 0 0.223606 -2.433226 -0.197822 7 6 0 -1.211102 -1.939211 -0.026497 8 6 0 -1.086706 -0.428516 -0.208977 9 6 0 0.084869 -0.304298 -1.191845 10 6 0 0.986164 0.904896 -0.977255 11 8 0 0.836559 -1.503648 -1.074055 12 6 0 1.014800 -2.530888 1.101462 13 1 0 0.248546 -3.400085 -0.695953 14 1 0 -1.843137 -2.318506 -0.823327 15 1 0 -1.662902 -2.207476 0.917727 16 1 0 -0.828382 0.048657 0.728369 17 1 0 -0.333226 -0.253201 -2.194099 18 1 0 1.677823 0.997180 -1.805061 19 1 0 0.359429 1.792689 -0.964905 20 8 0 3.606541 -0.374683 -0.792105 21 1 0 2.934211 -1.042130 -0.724455 22 1 0 0.562464 -3.265955 1.764826 23 1 0 1.060239 -1.575067 1.608305 24 1 0 2.036981 -2.838288 0.901291 25 15 0 -3.513108 0.574086 0.150624 26 8 0 -4.593706 0.916005 -0.780967 27 8 0 -2.963543 1.948532 0.853456 28 8 0 -3.643629 -0.415930 1.244500 29 1 0 -2.671827 1.725368 1.726208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7389241 0.2028899 0.1819902 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1708.1706043536 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003406 -0.000028 0.000079 Ang= 0.39 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) = -1589.61348710 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 15 0.000773425 -0.000963514 0.000027258 2 8 -0.000978342 0.000825879 -0.000125492 3 8 -0.000250587 -0.000063700 0.000398157 4 8 -0.000046484 -0.000339808 0.000401786 5 8 -0.000351722 -0.000712807 0.000087988 6 6 0.000096712 0.000437194 -0.000073023 7 6 -0.000274331 0.000094757 0.000139505 8 6 0.000078587 0.000736066 -0.000212997 9 6 0.000086766 -0.000122037 0.000469217 10 6 0.000146501 0.000058724 0.000510886 11 8 0.000199827 -0.000306122 -0.000264287 12 6 -0.000236070 -0.000193160 -0.000002380 13 1 -0.000062075 0.000145818 0.000056576 14 1 0.000095265 -0.000098780 -0.000026452 15 1 0.000109837 -0.000086395 -0.000110760 16 1 0.000174837 -0.000101615 0.000023510 17 1 0.000027307 0.000131065 -0.000155103 18 1 -0.000029703 -0.000021294 -0.000123448 19 1 -0.000042068 -0.000039122 -0.000284285 20 8 -0.000387008 0.000079331 -0.000929188 21 1 0.000499450 0.000180732 0.000146958 22 1 0.000154093 0.000046483 0.000006746 23 1 0.000046702 0.000049576 -0.000236062 24 1 -0.000032620 0.000006220 0.000112396 25 15 -0.000993380 0.000725136 -0.000308267 26 8 0.000983768 -0.000341104 0.000527648 27 8 0.000223863 -0.000062901 -0.000072067 28 8 0.000060425 -0.000033771 0.000056791 29 1 -0.000072977 -0.000030852 -0.000041609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993380 RMS 0.000352114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271115 RMS 0.000231109 Search for a local minimum. Step number 33 out of a maximum of 161 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 25 28 27 29 30 31 32 33 DE= -3.27D-05 DEPred=-2.37D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 1.6294D+00 2.5447D-01 Trust test= 1.38D+00 RLast= 8.48D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00246 0.00366 0.00492 0.00625 Eigenvalues --- 0.00656 0.00918 0.01375 0.02666 0.03072 Eigenvalues --- 0.03216 0.04114 0.04247 0.04967 0.05046 Eigenvalues --- 0.05325 0.05487 0.05541 0.05920 0.06025 Eigenvalues --- 0.06106 0.06644 0.06841 0.06995 0.07592 Eigenvalues --- 0.07931 0.08578 0.11702 0.12606 0.14227 Eigenvalues --- 0.15540 0.15575 0.15977 0.16003 0.16109 Eigenvalues --- 0.16339 0.16641 0.17062 0.17264 0.18027 Eigenvalues --- 0.18918 0.19348 0.20411 0.21010 0.22639 Eigenvalues --- 0.23028 0.23688 0.23909 0.24249 0.25145 Eigenvalues --- 0.25791 0.26296 0.26505 0.27576 0.28367 Eigenvalues --- 0.30175 0.32351 0.33635 0.33846 0.33912 Eigenvalues --- 0.34018 0.34113 0.34706 0.34880 0.35025 Eigenvalues --- 0.35412 0.36030 0.36361 0.40052 0.41033 Eigenvalues --- 0.42240 0.46468 0.47030 0.48585 0.54019 Eigenvalues --- 0.54459 0.59452 0.64354 0.66301 1.10029 Eigenvalues --- 1.27761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 RFO step: Lambda=-3.56819207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97845 -0.72743 -0.66351 0.17965 0.23283 Iteration 1 RMS(Cart)= 0.01330458 RMS(Int)= 0.00010071 Iteration 2 RMS(Cart)= 0.00010816 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78301 0.00127 0.00002 0.00056 0.00057 2.78358 R2 2.78547 0.00016 0.00025 -0.00002 0.00023 2.78570 R3 3.11486 0.00054 -0.00010 0.00037 0.00027 3.11514 R4 3.09269 0.00072 0.00175 0.00055 0.00230 3.09499 R5 2.63730 0.00022 0.00070 0.00010 0.00080 2.63809 R6 2.64082 0.00022 0.00045 -0.00006 0.00039 2.64121 R7 3.09565 0.00026 0.00086 0.00032 0.00119 3.09684 R8 2.88565 0.00007 0.00062 -0.00027 0.00035 2.88600 R9 2.67756 0.00038 -0.00117 0.00102 -0.00015 2.67741 R10 2.88062 0.00003 0.00038 -0.00011 0.00027 2.88089 R11 2.05587 -0.00003 0.00034 -0.00029 0.00005 2.05592 R12 2.88514 0.00003 -0.00048 -0.00004 -0.00052 2.88462 R13 2.05126 0.00010 0.00033 0.00003 0.00035 2.05161 R14 2.04200 -0.00015 -0.00019 -0.00009 -0.00027 2.04172 R15 2.89939 0.00011 -0.00084 0.00078 -0.00007 2.89932 R16 2.04671 -0.00016 -0.00009 -0.00023 -0.00031 2.04640 R17 2.87867 0.00042 -0.00010 -0.00107 -0.00116 2.87751 R18 2.68404 0.00028 0.00041 0.00003 0.00044 2.68449 R19 2.05444 -0.00003 -0.00006 -0.00001 -0.00007 2.05437 R20 2.04595 0.00010 -0.00036 0.00048 0.00013 2.04607 R21 2.05375 -0.00024 0.00014 -0.00054 -0.00040 2.05335 R22 2.05710 0.00006 0.00010 -0.00008 0.00002 2.05712 R23 2.04628 -0.00021 -0.00008 -0.00012 -0.00020 2.04608 R24 2.05226 -0.00009 0.00089 -0.00060 0.00029 2.05255 R25 1.79483 0.00047 0.00015 0.00009 0.00024 1.79507 R26 2.77247 0.00116 0.00099 -0.00004 0.00096 2.77343 R27 3.09656 -0.00013 -0.00109 0.00019 -0.00090 3.09565 R28 2.79892 -0.00005 0.00006 -0.00022 -0.00016 2.79876 R29 1.78936 0.00003 0.00020 -0.00003 0.00017 1.78953 A1 2.14788 -0.00024 0.00059 -0.00096 -0.00037 2.14751 A2 1.83636 -0.00001 -0.00066 0.00104 0.00039 1.83674 A3 1.92976 -0.00033 0.00001 -0.00083 -0.00082 1.92894 A4 1.92364 -0.00037 0.00147 -0.00168 -0.00021 1.92343 A5 1.86078 0.00041 -0.00048 0.00203 0.00155 1.86233 A6 1.71782 0.00075 -0.00133 0.00067 -0.00066 1.71716 A7 2.10887 0.00081 0.00035 0.00063 0.00099 2.10986 A8 2.11885 -0.00009 -0.00061 0.00099 0.00038 2.11922 A9 1.83753 -0.00014 -0.00024 0.00020 -0.00004 1.83749 A10 1.99627 0.00019 -0.00065 0.00086 0.00021 1.99649 A11 1.93952 -0.00003 0.00032 -0.00052 -0.00021 1.93932 A12 1.92261 0.00001 0.00051 -0.00061 -0.00011 1.92250 A13 1.86501 0.00009 0.00141 -0.00011 0.00130 1.86630 A14 1.89804 -0.00012 -0.00113 0.00011 -0.00102 1.89702 A15 1.80303 0.00016 -0.00060 0.00012 -0.00048 1.80255 A16 1.93014 -0.00007 -0.00071 -0.00048 -0.00119 1.92895 A17 1.99386 -0.00003 0.00102 -0.00005 0.00097 1.99483 A18 1.88121 -0.00008 -0.00084 0.00001 -0.00082 1.88039 A19 1.96509 -0.00002 0.00074 0.00019 0.00093 1.96602 A20 1.88731 0.00003 0.00023 0.00019 0.00042 1.88772 A21 1.98145 0.00016 0.00077 0.00022 0.00099 1.98244 A22 1.90640 -0.00014 -0.00025 0.00047 0.00023 1.90662 A23 1.93427 -0.00008 0.00066 -0.00114 -0.00048 1.93379 A24 1.79147 0.00003 -0.00153 0.00021 -0.00133 1.79014 A25 1.93043 0.00002 0.00007 -0.00002 0.00005 1.93048 A26 1.91411 0.00003 0.00010 0.00040 0.00051 1.91463 A27 2.01066 0.00001 0.00116 0.00138 0.00254 2.01319 A28 1.85733 -0.00003 0.00045 -0.00018 0.00027 1.85761 A29 1.87624 0.00002 0.00025 -0.00017 0.00008 1.87632 A30 1.92354 0.00014 -0.00108 -0.00086 -0.00194 1.92160 A31 1.89663 -0.00001 0.00020 -0.00017 0.00003 1.89665 A32 1.89618 -0.00014 -0.00109 -0.00004 -0.00113 1.89505 A33 1.92546 0.00033 -0.00096 0.00051 -0.00045 1.92501 A34 1.93940 -0.00011 -0.00143 0.00161 0.00017 1.93957 A35 1.91409 -0.00013 0.00079 -0.00004 0.00075 1.91484 A36 1.91552 -0.00003 -0.00134 -0.00049 -0.00184 1.91368 A37 1.88476 -0.00006 0.00262 -0.00129 0.00133 1.88610 A38 1.88333 -0.00001 0.00047 -0.00040 0.00008 1.88341 A39 1.95663 0.00002 -0.00092 -0.00009 -0.00100 1.95562 A40 1.92517 -0.00024 -0.00008 -0.00024 -0.00032 1.92484 A41 1.94355 0.00014 0.00022 0.00039 0.00061 1.94417 A42 1.92790 0.00009 0.00014 -0.00045 -0.00031 1.92759 A43 1.90525 0.00007 -0.00014 0.00024 0.00010 1.90535 A44 1.88841 0.00006 -0.00229 0.00128 -0.00100 1.88740 A45 1.87196 -0.00012 0.00212 -0.00121 0.00091 1.87287 A46 1.91719 0.00003 -0.00045 0.00054 0.00009 1.91729 A47 1.85674 0.00016 -0.00008 0.00032 0.00025 1.85699 A48 1.76030 -0.00035 0.00117 -0.00055 0.00062 1.76092 A49 1.89229 0.00010 -0.00121 -0.00020 -0.00141 1.89088 A50 1.90064 -0.00005 -0.00171 0.00022 -0.00150 1.89914 A51 2.16498 -0.00011 0.00140 -0.00106 0.00034 2.16532 A52 1.84776 0.00018 0.00044 0.00132 0.00176 1.84953 A53 1.87651 0.00008 0.00073 0.00089 0.00162 1.87813 D1 -2.92894 -0.00004 -0.01644 0.00313 -0.01331 -2.94225 D2 1.00429 0.00056 -0.01779 0.00482 -0.01298 0.99131 D3 -0.93753 -0.00013 -0.01710 0.00278 -0.01433 -0.95186 D4 1.31409 0.00032 0.01982 0.00259 0.02241 1.33650 D5 -2.59438 0.00007 0.02022 0.00233 0.02255 -2.57183 D6 -0.60250 0.00009 0.02115 0.00137 0.02252 -0.57998 D7 2.13529 0.00017 0.01049 0.00338 0.01387 2.14915 D8 0.00666 0.00006 0.01383 0.00256 0.01639 0.02305 D9 -2.07404 0.00022 0.01362 0.00208 0.01570 -2.05834 D10 1.45570 0.00001 0.00046 -0.00468 -0.00421 1.45149 D11 -2.84002 0.00003 -0.00115 -0.00399 -0.00514 -2.84516 D12 -0.72928 -0.00008 -0.00076 -0.00390 -0.00466 -0.73394 D13 -2.95750 0.00009 0.01554 0.00504 0.02058 -2.93692 D14 1.34322 0.00024 0.01697 0.00492 0.02189 1.36510 D15 -0.59300 0.00015 0.01639 0.00376 0.02014 -0.57285 D16 -0.51063 0.00000 -0.00304 0.00056 -0.00248 -0.51311 D17 1.49817 -0.00003 -0.00462 0.00043 -0.00419 1.49398 D18 -2.65116 -0.00007 -0.00412 0.00027 -0.00385 -2.65501 D19 1.60237 0.00004 -0.00296 0.00044 -0.00251 1.59986 D20 -2.67201 -0.00000 -0.00455 0.00032 -0.00423 -2.67624 D21 -0.53816 -0.00004 -0.00404 0.00015 -0.00389 -0.54205 D22 -2.52355 -0.00001 -0.00471 0.00083 -0.00388 -2.52743 D23 -0.51475 -0.00005 -0.00630 0.00070 -0.00560 -0.52034 D24 1.61910 -0.00008 -0.00580 0.00054 -0.00525 1.61385 D25 0.27430 0.00002 -0.00023 -0.00066 -0.00089 0.27341 D26 -1.88620 -0.00013 0.00042 -0.00148 -0.00106 -1.88726 D27 2.33802 -0.00004 0.00069 -0.00122 -0.00053 2.33749 D28 1.10516 0.00002 -0.00511 0.00149 -0.00362 1.10154 D29 -1.01306 0.00000 -0.00503 0.00110 -0.00393 -1.01699 D30 -3.09118 0.00000 -0.00791 0.00265 -0.00527 -3.09645 D31 -3.11270 -0.00003 -0.00549 0.00188 -0.00361 -3.11631 D32 1.05227 -0.00005 -0.00541 0.00148 -0.00392 1.04834 D33 -1.02585 -0.00005 -0.00829 0.00303 -0.00526 -1.03111 D34 -1.07422 0.00003 -0.00417 0.00147 -0.00270 -1.07692 D35 3.09075 0.00000 -0.00409 0.00107 -0.00302 3.08773 D36 1.01263 0.00000 -0.00697 0.00262 -0.00435 1.00828 D37 2.59728 -0.00008 0.00353 0.00055 0.00407 2.60135 D38 0.54194 0.00000 0.00440 -0.00025 0.00414 0.54608 D39 -1.49887 -0.00005 0.00506 -0.00082 0.00424 -1.49463 D40 0.55370 -0.00004 0.00498 0.00103 0.00600 0.55971 D41 -1.50163 0.00004 0.00584 0.00023 0.00607 -1.49556 D42 2.74074 -0.00001 0.00651 -0.00034 0.00617 2.74691 D43 -1.52633 -0.00002 0.00480 0.00067 0.00547 -1.52086 D44 2.70152 0.00006 0.00567 -0.00013 0.00554 2.70706 D45 0.66070 0.00001 0.00634 -0.00070 0.00564 0.66634 D46 1.64390 -0.00019 -0.00443 -0.00031 -0.00474 1.63916 D47 -2.50196 -0.00003 -0.00473 -0.00065 -0.00538 -2.50734 D48 -0.47296 -0.00020 -0.00563 -0.00087 -0.00650 -0.47947 D49 -2.53151 -0.00007 -0.00449 0.00028 -0.00421 -2.53572 D50 -0.39418 0.00009 -0.00479 -0.00006 -0.00485 -0.39903 D51 1.63482 -0.00008 -0.00569 -0.00028 -0.00597 1.62885 D52 -0.47908 -0.00002 -0.00516 0.00054 -0.00462 -0.48370 D53 1.65825 0.00014 -0.00545 0.00020 -0.00525 1.65299 D54 -2.59594 -0.00003 -0.00636 -0.00002 -0.00638 -2.60232 D55 1.15950 -0.00005 -0.00850 -0.00143 -0.00994 1.14957 D56 -2.98102 0.00000 -0.01185 0.00060 -0.01125 -2.99227 D57 -0.93215 -0.00006 -0.01052 -0.00088 -0.01141 -0.94356 D58 -0.94196 -0.00012 -0.00909 -0.00151 -0.01060 -0.95256 D59 1.20070 -0.00007 -0.01244 0.00052 -0.01191 1.18879 D60 -3.03361 -0.00013 -0.01111 -0.00096 -0.01207 -3.04568 D61 -3.01792 -0.00003 -0.00725 -0.00085 -0.00810 -3.02602 D62 -0.87525 0.00003 -0.01060 0.00118 -0.00942 -0.88467 D63 1.17362 -0.00003 -0.00927 -0.00031 -0.00957 1.16404 D64 0.07865 -0.00009 0.00320 0.00045 0.00366 0.08231 D65 2.27003 -0.00000 0.00426 0.00150 0.00576 2.27578 D66 -1.93693 -0.00002 0.00320 0.00076 0.00397 -1.93296 D67 -1.74166 0.00003 0.02511 -0.00150 0.02361 -1.71805 D68 2.59254 0.00003 0.02527 -0.00169 0.02358 2.61612 D69 0.22870 0.00006 0.02440 -0.00151 0.02289 0.25159 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.059397 0.001800 NO RMS Displacement 0.013321 0.001200 NO Predicted change in Energy=-1.664417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877886 -8.354364 2.223638 2 8 0 1.855622 -7.294386 2.257835 3 8 0 2.558370 -9.784650 2.382545 4 8 0 4.012216 -7.898140 3.329338 5 8 0 7.442458 -6.967329 5.289433 6 6 0 6.317846 -5.412563 2.228385 7 6 0 6.978177 -5.261066 3.597095 8 6 0 6.516866 -6.506979 4.348775 9 6 0 6.379749 -7.542957 3.225438 10 6 0 5.246994 -8.545790 3.398206 11 8 0 6.203091 -6.809531 2.021737 12 6 0 4.949532 -4.750406 2.112793 13 1 0 6.959505 -5.027140 1.438857 14 1 0 8.058856 -5.310964 3.505894 15 1 0 6.725741 -4.346304 4.113643 16 1 0 5.551576 -6.338451 4.809753 17 1 0 7.319420 -8.086314 3.165224 18 1 0 5.325624 -9.317482 2.642810 19 1 0 5.359800 -9.017315 4.370627 20 8 0 3.794981 -8.224132 0.872951 21 1 0 4.417778 -7.513908 0.973139 22 1 0 5.038851 -3.673688 2.245864 23 1 0 4.257432 -5.143160 2.847002 24 1 0 4.520100 -4.935517 1.132449 25 15 0 7.524739 -6.322210 6.793640 26 8 0 8.763306 -6.830235 7.395148 27 8 0 6.248587 -7.053866 7.514504 28 8 0 7.174101 -4.886034 6.704576 29 1 0 5.521793 -6.447118 7.494703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473006 0.000000 3 O 1.474131 2.590526 0.000000 4 O 1.648459 2.482647 2.563007 0.000000 5 O 5.670827 6.364770 6.343628 4.058934 0.000000 6 C 4.526316 4.842889 5.768238 3.564565 3.612764 7 C 5.316696 5.671735 6.439925 3.977786 2.447632 8 C 4.601219 5.169066 5.502625 3.041029 1.397670 9 C 3.731625 4.633117 4.509833 2.396281 2.391814 10 C 2.651212 3.790497 3.129703 1.396020 3.299748 11 O 3.672092 4.380790 4.718634 2.773955 3.498394 12 C 4.158426 4.008135 5.579787 3.502395 4.606568 13 H 5.324087 5.644533 6.549384 4.528032 4.338722 14 H 6.144014 6.631118 7.178518 4.806241 2.510877 15 H 5.868786 5.987760 7.066774 4.538050 2.960733 16 H 4.230900 4.591969 5.169808 2.644596 2.049637 17 H 4.548149 5.594962 5.115128 3.316616 2.404065 18 H 2.663592 4.035101 2.818453 2.052046 4.124174 19 H 3.347979 4.439780 3.519842 2.037847 3.063350 20 O 1.637797 2.558016 2.498659 2.487428 5.864209 21 H 2.154386 2.874592 3.255778 2.421526 5.298852 22 H 5.155481 4.821052 6.596615 4.480390 5.088095 23 H 3.550149 3.277741 4.964470 2.807614 4.408793 24 H 3.946653 3.732318 5.378216 3.723091 5.472564 25 P 6.826991 7.325131 7.490733 5.179070 1.638776 26 O 7.981582 8.621109 8.506232 6.343823 2.489472 27 O 6.406729 6.854820 6.885629 4.819727 2.526609 28 O 7.110948 7.338929 7.998835 5.519287 2.531094 29 H 6.197738 6.448524 6.786395 4.662033 2.970318 6 7 8 9 10 6 C 0.000000 7 C 1.527205 0.000000 8 C 2.394454 1.526476 0.000000 9 C 2.352982 2.388153 1.534255 0.000000 10 C 3.511740 3.718328 2.583197 1.522713 0.000000 11 O 1.416824 2.340994 2.367508 1.420569 2.413168 12 C 1.524499 2.565019 3.246798 3.328940 4.018172 13 H 1.087948 2.170958 3.294461 3.139637 4.376372 14 H 2.161820 1.085668 2.125707 2.807107 4.287454 15 H 2.203970 1.080433 2.183445 3.335748 4.509349 16 H 2.847438 2.160206 1.082907 2.155635 2.637722 17 H 3.004956 2.878366 2.130536 1.087127 2.135497 18 H 4.050264 4.482867 3.496899 2.144661 1.082735 19 H 4.301313 4.162560 2.764249 2.127319 1.086584 20 O 4.013349 5.131613 4.736942 3.560789 2.930652 21 H 3.098637 4.303033 4.100610 2.987143 2.762849 22 H 2.158662 2.847205 3.825480 4.210560 5.010847 23 H 2.168081 2.824711 3.036506 3.225906 3.586217 24 H 2.158829 3.496084 4.098941 3.825917 4.323899 25 P 4.808909 3.412134 2.650908 3.941230 4.654181 26 O 5.889440 4.480423 3.798865 4.855492 5.593132 27 O 5.535497 4.369500 3.223802 4.318854 4.491428 28 O 4.587667 3.136156 2.934147 4.449117 5.295246 29 H 5.425690 4.326560 3.300094 4.490387 4.610989 11 12 13 14 15 11 O 0.000000 12 C 2.412405 0.000000 13 H 2.022085 2.137934 0.000000 14 H 2.809321 3.452948 2.358340 0.000000 15 H 3.273640 2.705849 2.769957 1.754173 0.000000 16 H 2.901624 3.187152 3.881332 3.007030 2.414930 17 H 2.045465 4.225194 3.531066 2.892298 3.903797 18 H 2.728643 4.613083 4.746167 4.926221 5.369943 19 H 3.332077 4.844858 5.203444 4.665802 4.873416 20 O 3.019901 3.864837 4.533786 5.796513 5.842002 21 H 2.187019 3.036201 3.586263 4.952298 5.022268 22 H 3.352492 1.088581 2.484352 3.659068 2.605112 23 H 2.691365 1.082738 3.049185 3.861751 2.886504 24 H 2.671184 1.086164 2.460280 4.277499 3.754936 25 P 4.975469 5.568895 5.538086 3.480973 3.424177 26 O 5.952199 6.839140 6.479371 4.234469 4.592370 27 O 5.498386 6.014312 6.444106 4.731145 4.373148 28 O 5.154772 5.104074 5.271978 3.345882 2.684263 29 H 5.527103 5.671972 6.384091 4.861906 4.158663 16 17 18 19 20 16 H 0.000000 17 H 2.980734 0.000000 18 H 3.690707 2.400815 0.000000 19 H 2.721382 2.481909 1.754030 0.000000 20 O 4.705298 4.206564 2.582766 3.912996 0.000000 21 H 4.169750 3.681360 2.620089 3.832828 0.949911 22 H 3.733280 5.051484 5.664999 5.759512 4.913109 23 H 2.637409 4.259013 4.313663 4.306475 3.688242 24 H 4.068752 4.679305 4.704431 5.277497 3.377592 25 P 2.798114 4.039755 5.571099 4.221557 7.251411 26 O 4.152267 4.642714 6.370931 5.051227 8.316625 27 O 2.883282 4.596614 5.450616 3.811697 7.176345 28 O 2.886599 4.773879 6.289081 5.080009 7.521250 29 H 2.687313 4.966167 5.640774 4.048704 7.070166 21 22 23 24 25 21 H 0.000000 22 H 4.093025 0.000000 23 H 3.026140 1.769557 0.000000 24 H 2.585334 1.760968 1.746941 0.000000 25 P 6.704595 5.820359 5.257510 6.557428 0.000000 26 O 7.784165 7.095807 6.620782 7.798471 1.467634 27 O 6.808301 6.375549 5.422275 6.943032 1.638148 28 O 6.881309 5.090107 4.842927 6.172096 1.481041 29 H 6.699828 5.956128 4.989994 6.615633 2.125767 26 27 28 29 26 O 0.000000 27 O 2.527463 0.000000 28 O 2.604301 2.492400 0.000000 29 H 3.265593 0.946977 2.406534 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311919 0.827116 0.285875 2 8 0 3.657589 0.421382 1.659062 3 8 0 3.816404 2.063805 -0.337948 4 8 0 1.665035 0.789353 0.224536 5 8 0 -2.220071 0.162055 -0.769139 6 6 0 0.217133 -2.441320 -0.190743 7 6 0 -1.216295 -1.941856 -0.022886 8 6 0 -1.085746 -0.432447 -0.209359 9 6 0 0.083985 -0.317832 -1.195530 10 6 0 0.990832 0.888655 -0.993848 11 8 0 0.833530 -1.518139 -1.071189 12 6 0 1.007485 -2.534983 1.109514 13 1 0 0.239054 -3.411423 -0.682727 14 1 0 -1.847167 -2.320430 -0.821231 15 1 0 -1.671701 -2.206614 0.920429 16 1 0 -0.822866 0.045839 0.725961 17 1 0 -0.335981 -0.273936 -2.197301 18 1 0 1.686677 0.963168 -1.820021 19 1 0 0.370576 1.780805 -0.997847 20 8 0 3.618113 -0.389811 -0.766605 21 1 0 2.937912 -1.049850 -0.703315 22 1 0 0.550150 -3.262682 1.777578 23 1 0 1.059421 -1.576292 1.610049 24 1 0 2.027377 -2.851817 0.911551 25 15 0 -3.509258 0.578885 0.152727 26 8 0 -4.598124 0.898436 -0.777976 27 8 0 -2.968690 1.968810 0.830536 28 8 0 -3.624704 -0.396881 1.260894 29 1 0 -2.650385 1.759831 1.697586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7351010 0.2030718 0.1819832 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5212438054 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.004038 0.000040 0.000149 Ang= 0.46 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) = -1589.61351168 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 15 0.000679197 -0.000429417 -0.000214697 2 8 -0.000592972 0.000401868 -0.000093331 3 8 -0.000110833 0.000084814 0.000274446 4 8 0.000085930 -0.000488096 0.000330663 5 8 -0.000284282 -0.000530998 -0.000115479 6 6 -0.000005790 0.000646837 -0.000008305 7 6 -0.000092899 -0.000026437 -0.000046851 8 6 0.000028735 0.000462405 0.000023015 9 6 0.000204796 -0.000166703 0.000229645 10 6 -0.000116935 0.000184986 0.000389392 11 8 0.000118595 -0.000126913 -0.000148515 12 6 -0.000116653 -0.000032042 -0.000175619 13 1 -0.000011265 0.000006368 0.000044827 14 1 0.000044428 -0.000020075 0.000002639 15 1 0.000012388 -0.000072572 -0.000063852 16 1 0.000040304 -0.000050039 -0.000035285 17 1 0.000055763 0.000022703 -0.000022231 18 1 -0.000119481 -0.000084715 -0.000085931 19 1 -0.000069287 -0.000051986 -0.000150663 20 8 -0.000307184 -0.000035344 -0.000387001 21 1 0.000279687 0.000152138 0.000133353 22 1 0.000114366 0.000022250 0.000055824 23 1 0.000015213 0.000007848 -0.000142143 24 1 -0.000030017 -0.000080999 0.000176428 25 15 -0.000269031 0.000481024 -0.000263464 26 8 0.000367935 -0.000108849 0.000286497 27 8 0.000071488 -0.000067048 -0.000095030 28 8 0.000034105 -0.000073571 0.000098111 29 1 -0.000026302 -0.000027436 0.000003556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679197 RMS 0.000221439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698540 RMS 0.000134604 Search for a local minimum. Step number 34 out of a maximum of 161 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 25 28 27 29 30 31 32 33 34 DE= -2.46D-05 DEPred=-1.66D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 1.6294D+00 2.6371D-01 Trust test= 1.48D+00 RLast= 8.79D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00250 0.00360 0.00496 0.00623 Eigenvalues --- 0.00655 0.00828 0.01365 0.02684 0.03071 Eigenvalues --- 0.03212 0.03957 0.04282 0.04968 0.05035 Eigenvalues --- 0.05332 0.05490 0.05621 0.05926 0.06041 Eigenvalues --- 0.06114 0.06649 0.06840 0.07059 0.07595 Eigenvalues --- 0.07988 0.08554 0.11718 0.12401 0.14220 Eigenvalues --- 0.15529 0.15611 0.15969 0.16009 0.16118 Eigenvalues --- 0.16353 0.16752 0.17081 0.17229 0.18043 Eigenvalues --- 0.18951 0.19381 0.20433 0.21012 0.22598 Eigenvalues --- 0.23103 0.23702 0.23908 0.24488 0.25092 Eigenvalues --- 0.25833 0.26302 0.26626 0.27380 0.28723 Eigenvalues --- 0.30766 0.32399 0.33663 0.33848 0.34004 Eigenvalues --- 0.34028 0.34125 0.34761 0.34892 0.35085 Eigenvalues --- 0.35425 0.36100 0.36479 0.40011 0.41499 Eigenvalues --- 0.43357 0.46351 0.47095 0.48632 0.52193 Eigenvalues --- 0.54425 0.56931 0.60985 0.64721 1.00801 Eigenvalues --- 1.27867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 RFO step: Lambda=-1.35968905D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45131 -0.59829 0.31056 -0.32470 0.11117 RFO-DIIS coefs: 0.04995 Iteration 1 RMS(Cart)= 0.00433280 RMS(Int)= 0.00002380 Iteration 2 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78358 0.00070 0.00012 0.00049 0.00061 2.78419 R2 2.78570 -0.00003 0.00023 -0.00022 0.00000 2.78571 R3 3.11514 0.00018 0.00019 0.00039 0.00058 3.11572 R4 3.09499 0.00020 0.00068 0.00025 0.00093 3.09592 R5 2.63809 -0.00018 0.00044 -0.00080 -0.00036 2.63773 R6 2.64121 -0.00002 -0.00022 0.00047 0.00025 2.64146 R7 3.09684 0.00012 0.00036 0.00022 0.00057 3.09741 R8 2.88600 -0.00004 0.00013 -0.00015 -0.00001 2.88598 R9 2.67741 0.00037 -0.00008 0.00084 0.00077 2.67818 R10 2.88089 -0.00001 0.00000 -0.00001 -0.00001 2.88088 R11 2.05592 -0.00004 0.00005 -0.00012 -0.00007 2.05585 R12 2.88462 0.00009 -0.00020 0.00005 -0.00015 2.88447 R13 2.05161 0.00004 0.00011 0.00007 0.00018 2.05179 R14 2.04172 -0.00009 -0.00009 -0.00016 -0.00024 2.04148 R15 2.89932 -0.00005 -0.00013 -0.00042 -0.00056 2.89876 R16 2.04640 -0.00006 -0.00013 0.00003 -0.00010 2.04630 R17 2.87751 0.00040 0.00034 0.00016 0.00050 2.87801 R18 2.68449 0.00031 0.00028 0.00055 0.00083 2.68532 R19 2.05437 0.00004 -0.00002 0.00006 0.00005 2.05442 R20 2.04607 0.00011 0.00006 0.00019 0.00025 2.04632 R21 2.05335 -0.00012 -0.00014 -0.00005 -0.00019 2.05316 R22 2.05712 0.00004 0.00000 0.00004 0.00004 2.05716 R23 2.04608 -0.00011 -0.00001 -0.00014 -0.00015 2.04592 R24 2.05255 -0.00013 0.00015 -0.00027 -0.00012 2.05244 R25 1.79507 0.00031 0.00028 0.00015 0.00043 1.79550 R26 2.77343 0.00047 0.00040 0.00011 0.00051 2.77394 R27 3.09565 -0.00003 -0.00042 0.00017 -0.00025 3.09540 R28 2.79876 -0.00009 -0.00003 -0.00015 -0.00018 2.79858 R29 1.78953 0.00000 0.00009 -0.00009 -0.00000 1.78953 A1 2.14751 -0.00018 -0.00036 -0.00033 -0.00069 2.14682 A2 1.83674 0.00014 -0.00013 0.00086 0.00073 1.83747 A3 1.92894 -0.00016 0.00070 -0.00127 -0.00057 1.92837 A4 1.92343 -0.00030 -0.00024 -0.00042 -0.00066 1.92277 A5 1.86233 0.00030 0.00063 0.00043 0.00105 1.86338 A6 1.71716 0.00030 -0.00071 0.00103 0.00031 1.71748 A7 2.10986 0.00011 0.00060 0.00005 0.00065 2.11051 A8 2.11922 -0.00009 -0.00012 0.00022 0.00010 2.11932 A9 1.83749 -0.00016 -0.00006 -0.00061 -0.00067 1.83683 A10 1.99649 0.00016 0.00012 0.00046 0.00058 1.99707 A11 1.93932 -0.00002 0.00001 -0.00005 -0.00004 1.93927 A12 1.92250 0.00001 -0.00053 0.00067 0.00013 1.92264 A13 1.86630 0.00006 0.00071 -0.00077 -0.00006 1.86625 A14 1.89702 -0.00006 -0.00021 0.00021 0.00000 1.89702 A15 1.80255 0.00011 -0.00027 0.00032 0.00005 1.80261 A16 1.92895 -0.00003 -0.00044 0.00012 -0.00032 1.92863 A17 1.99483 -0.00004 0.00031 -0.00022 0.00008 1.99492 A18 1.88039 -0.00005 -0.00026 -0.00002 -0.00028 1.88011 A19 1.96602 -0.00002 0.00050 -0.00035 0.00015 1.96617 A20 1.88772 0.00003 0.00009 0.00017 0.00026 1.88798 A21 1.98244 0.00011 0.00043 0.00060 0.00103 1.98347 A22 1.90662 -0.00024 0.00005 -0.00173 -0.00168 1.90494 A23 1.93379 0.00004 -0.00022 0.00083 0.00060 1.93439 A24 1.79014 0.00011 -0.00037 -0.00006 -0.00044 1.78971 A25 1.93048 -0.00003 0.00006 0.00023 0.00029 1.93077 A26 1.91463 0.00001 0.00005 -0.00001 0.00004 1.91467 A27 2.01319 0.00001 0.00101 -0.00058 0.00043 2.01362 A28 1.85761 -0.00013 -0.00015 -0.00025 -0.00041 1.85720 A29 1.87632 0.00002 -0.00011 0.00003 -0.00008 1.87624 A30 1.92160 0.00016 -0.00085 0.00084 -0.00000 1.92160 A31 1.89665 -0.00002 0.00052 -0.00035 0.00017 1.89683 A32 1.89505 -0.00003 -0.00051 0.00035 -0.00015 1.89490 A33 1.92501 0.00016 0.00028 -0.00016 0.00013 1.92514 A34 1.93957 -0.00014 0.00018 -0.00112 -0.00094 1.93863 A35 1.91484 -0.00008 -0.00005 0.00020 0.00015 1.91499 A36 1.91368 0.00002 -0.00040 0.00006 -0.00035 1.91333 A37 1.88610 0.00009 0.00021 0.00112 0.00133 1.88743 A38 1.88341 -0.00004 -0.00023 -0.00003 -0.00026 1.88314 A39 1.95562 0.00007 -0.00022 0.00016 -0.00006 1.95556 A40 1.92484 -0.00016 -0.00020 -0.00016 -0.00037 1.92448 A41 1.94417 0.00007 0.00009 0.00013 0.00022 1.94439 A42 1.92759 0.00005 0.00005 -0.00002 0.00003 1.92762 A43 1.90535 0.00005 0.00009 0.00005 0.00014 1.90549 A44 1.88740 0.00010 -0.00033 0.00062 0.00028 1.88768 A45 1.87287 -0.00010 0.00031 -0.00061 -0.00030 1.87257 A46 1.91729 -0.00009 0.00043 -0.00063 -0.00020 1.91709 A47 1.85699 0.00020 -0.00017 0.00102 0.00085 1.85784 A48 1.76092 -0.00039 0.00026 -0.00113 -0.00087 1.76004 A49 1.89088 0.00018 -0.00056 0.00084 0.00028 1.89116 A50 1.89914 -0.00007 -0.00046 -0.00053 -0.00099 1.89815 A51 2.16532 -0.00008 0.00023 -0.00008 0.00015 2.16547 A52 1.84953 0.00008 0.00070 -0.00037 0.00033 1.84985 A53 1.87813 0.00006 0.00043 0.00041 0.00084 1.87897 D1 -2.94225 -0.00002 -0.00268 0.00135 -0.00133 -2.94358 D2 0.99131 0.00033 -0.00192 0.00142 -0.00051 0.99081 D3 -0.95186 -0.00004 -0.00222 0.00061 -0.00162 -0.95347 D4 1.33650 0.00020 0.01678 0.00054 0.01732 1.35382 D5 -2.57183 0.00008 0.01740 -0.00057 0.01683 -2.55500 D6 -0.57998 -0.00004 0.01704 -0.00050 0.01654 -0.56344 D7 2.14915 -0.00007 -0.00007 -0.00232 -0.00238 2.14677 D8 0.02305 -0.00011 0.00013 -0.00153 -0.00140 0.02165 D9 -2.05834 0.00009 0.00034 -0.00092 -0.00058 -2.05892 D10 1.45149 0.00000 -0.00111 -0.00338 -0.00449 1.44700 D11 -2.84516 0.00005 -0.00129 -0.00421 -0.00550 -2.85066 D12 -0.73394 -0.00007 -0.00134 -0.00482 -0.00616 -0.74010 D13 -2.93692 -0.00003 0.00698 0.00269 0.00967 -2.92725 D14 1.36510 0.00014 0.00743 0.00339 0.01082 1.37592 D15 -0.57285 0.00015 0.00674 0.00400 0.01074 -0.56212 D16 -0.51311 0.00000 -0.00081 -0.00026 -0.00107 -0.51418 D17 1.49398 -0.00001 -0.00144 -0.00006 -0.00150 1.49248 D18 -2.65501 -0.00003 -0.00142 0.00009 -0.00134 -2.65635 D19 1.59986 0.00001 -0.00144 0.00043 -0.00102 1.59884 D20 -2.67624 -0.00000 -0.00207 0.00062 -0.00145 -2.67769 D21 -0.54205 -0.00002 -0.00206 0.00077 -0.00129 -0.54334 D22 -2.52743 0.00003 -0.00162 0.00101 -0.00061 -2.52804 D23 -0.52034 0.00002 -0.00225 0.00121 -0.00104 -0.52138 D24 1.61385 0.00000 -0.00223 0.00136 -0.00088 1.61297 D25 0.27341 0.00004 -0.00070 -0.00037 -0.00107 0.27234 D26 -1.88726 -0.00007 -0.00051 -0.00093 -0.00144 -1.88869 D27 2.33749 -0.00003 -0.00038 -0.00109 -0.00148 2.33602 D28 1.10154 0.00003 -0.00126 0.00181 0.00055 1.10209 D29 -1.01699 0.00003 -0.00129 0.00177 0.00047 -1.01652 D30 -3.09645 0.00008 -0.00177 0.00246 0.00068 -3.09576 D31 -3.11631 -0.00005 -0.00163 0.00181 0.00018 -3.11613 D32 1.04834 -0.00005 -0.00167 0.00177 0.00010 1.04844 D33 -1.03111 -0.00000 -0.00215 0.00246 0.00031 -1.03080 D34 -1.07692 -0.00001 -0.00120 0.00138 0.00018 -1.07673 D35 3.08773 -0.00001 -0.00123 0.00134 0.00011 3.08784 D36 1.00828 0.00004 -0.00171 0.00203 0.00032 1.00860 D37 2.60135 -0.00011 0.00184 -0.00087 0.00096 2.60232 D38 0.54608 0.00006 0.00180 0.00094 0.00274 0.54883 D39 -1.49463 0.00000 0.00191 0.00088 0.00280 -1.49184 D40 0.55971 -0.00010 0.00257 -0.00115 0.00142 0.56112 D41 -1.49556 0.00006 0.00253 0.00066 0.00320 -1.49237 D42 2.74691 0.00000 0.00265 0.00060 0.00325 2.75016 D43 -1.52086 -0.00009 0.00232 -0.00114 0.00119 -1.51967 D44 2.70706 0.00007 0.00228 0.00068 0.00296 2.71002 D45 0.66634 0.00002 0.00240 0.00062 0.00302 0.66936 D46 1.63916 -0.00011 -0.00203 -0.00126 -0.00329 1.63587 D47 -2.50734 -0.00001 -0.00257 -0.00074 -0.00331 -2.51065 D48 -0.47947 -0.00010 -0.00328 -0.00045 -0.00373 -0.48320 D49 -2.53572 -0.00004 -0.00171 -0.00140 -0.00311 -2.53883 D50 -0.39903 0.00006 -0.00225 -0.00089 -0.00314 -0.40216 D51 1.62885 -0.00003 -0.00296 -0.00060 -0.00356 1.62529 D52 -0.48370 -0.00002 -0.00181 -0.00117 -0.00299 -0.48668 D53 1.65299 0.00009 -0.00235 -0.00066 -0.00301 1.64998 D54 -2.60232 -0.00000 -0.00307 -0.00036 -0.00343 -2.60575 D55 1.14957 -0.00000 -0.00437 0.00149 -0.00288 1.14668 D56 -2.99227 -0.00006 -0.00422 0.00002 -0.00421 -2.99648 D57 -0.94356 -0.00005 -0.00460 0.00065 -0.00396 -0.94751 D58 -0.95256 0.00004 -0.00424 0.00158 -0.00265 -0.95521 D59 1.18879 -0.00001 -0.00409 0.00011 -0.00398 1.18482 D60 -3.04568 -0.00000 -0.00447 0.00075 -0.00372 -3.04940 D61 -3.02602 0.00000 -0.00344 0.00087 -0.00257 -3.02859 D62 -0.88467 -0.00005 -0.00329 -0.00060 -0.00389 -0.88856 D63 1.16404 -0.00004 -0.00367 0.00003 -0.00364 1.16040 D64 0.08231 -0.00007 0.00187 0.00080 0.00266 0.08497 D65 2.27578 -0.00005 0.00249 0.00044 0.00293 2.27871 D66 -1.93296 -0.00001 0.00232 0.00072 0.00305 -1.92991 D67 -1.71805 -0.00000 0.00800 -0.00060 0.00740 -1.71065 D68 2.61612 -0.00003 0.00823 -0.00105 0.00717 2.62329 D69 0.25159 0.00006 0.00773 -0.00025 0.00747 0.25907 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.017127 0.001800 NO RMS Displacement 0.004328 0.001200 NO Predicted change in Energy=-6.564857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877072 -8.354255 2.224843 2 8 0 1.852172 -7.296572 2.264620 3 8 0 2.560058 -9.785703 2.378220 4 8 0 4.011811 -7.901566 3.332035 5 8 0 7.437263 -6.969282 5.290769 6 6 0 6.318425 -5.412670 2.227549 7 6 0 6.978853 -5.262280 3.596326 8 6 0 6.514321 -6.506635 4.348441 9 6 0 6.378944 -7.543235 3.225869 10 6 0 5.247278 -8.547770 3.398201 11 8 0 6.201877 -6.810003 2.021593 12 6 0 4.951130 -4.748585 2.110999 13 1 0 6.960967 -5.028629 1.438118 14 1 0 8.059467 -5.315420 3.505075 15 1 0 6.728907 -4.346690 4.112346 16 1 0 5.548141 -6.336730 4.806919 17 1 0 7.319499 -8.085163 3.166141 18 1 0 5.325364 -9.317190 2.640247 19 1 0 5.361201 -9.022487 4.368827 20 8 0 3.792442 -8.215172 0.873269 21 1 0 4.423859 -7.513596 0.982202 22 1 0 5.042383 -3.671921 2.243387 23 1 0 4.258052 -5.139676 2.845053 24 1 0 4.521717 -4.933851 1.130744 25 15 0 7.523298 -6.319711 6.793181 26 8 0 8.765684 -6.821752 7.392492 27 8 0 6.253067 -7.055334 7.520143 28 8 0 7.166550 -4.885256 6.702216 29 1 0 5.521199 -6.454868 7.496173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473328 0.000000 3 O 1.474132 2.590325 0.000000 4 O 1.648768 2.483835 2.562679 0.000000 5 O 5.666869 6.360656 6.340529 4.054567 0.000000 6 C 4.527233 4.847460 5.768140 3.568608 3.613607 7 C 5.316567 5.674032 6.439789 3.979826 2.448496 8 C 4.599233 5.167392 5.501841 3.039978 1.397801 9 C 3.731342 4.634275 4.508998 2.396454 2.390246 10 C 2.651810 3.791734 3.129536 1.395828 3.296888 11 O 3.671560 4.383577 4.716442 2.775817 3.498437 12 C 4.161195 4.014895 5.582221 3.509209 4.606875 13 H 5.325122 5.650350 6.548400 4.531911 4.340036 14 H 6.142535 6.632813 7.176123 4.806414 2.512191 15 H 5.870254 5.991530 7.068901 4.541877 2.961155 16 H 4.227545 4.587458 5.169394 2.642783 2.050126 17 H 4.549023 5.596988 5.115167 3.316930 2.402729 18 H 2.663444 4.035722 2.816927 2.051336 4.122870 19 H 3.348746 4.440694 3.520145 2.037708 3.061970 20 O 1.638291 2.558188 2.500043 2.488373 5.860996 21 H 2.154858 2.881886 3.253473 2.417028 5.285890 22 H 5.158795 4.828663 6.599882 4.487442 5.088672 23 H 3.553208 3.282889 4.968570 2.815285 4.408670 24 H 3.949820 3.740935 5.380035 3.730017 5.472587 25 P 6.826163 7.322827 7.492578 5.178063 1.639080 26 O 7.983039 8.620741 8.511036 6.344495 2.490724 27 O 6.412858 6.859052 6.894389 4.824892 2.525833 28 O 7.104959 7.331392 7.995692 5.514401 2.531527 29 H 6.195644 6.445104 6.786476 4.659531 2.966434 6 7 8 9 10 6 C 0.000000 7 C 1.527197 0.000000 8 C 2.394434 1.526396 0.000000 9 C 2.353638 2.387443 1.533960 0.000000 10 C 3.513777 3.719146 2.583521 1.522976 0.000000 11 O 1.417229 2.340709 2.367250 1.421008 2.413741 12 C 1.524496 2.565490 3.246606 3.330414 4.022238 13 H 1.087911 2.170892 3.294537 3.139753 4.377557 14 H 2.161656 1.085762 2.125497 2.804510 4.285781 15 H 2.203921 1.080303 2.183381 3.335598 4.511574 16 H 2.846115 2.160304 1.082854 2.155367 2.638883 17 H 3.004217 2.875720 2.130233 1.087151 2.135873 18 H 4.049909 4.482232 3.497251 2.144738 1.082866 19 H 4.304895 4.165658 2.767600 2.128459 1.086485 20 O 4.008576 5.127165 4.733343 3.560368 2.932994 21 H 3.090980 4.293025 4.088467 2.976118 2.754013 22 H 2.158412 2.847736 3.825370 4.211738 5.014926 23 H 2.168173 2.825278 3.036363 3.228049 3.591608 24 H 2.158799 3.496353 4.098499 3.827235 4.327611 25 P 4.808267 3.410933 2.651364 3.941100 4.655147 26 O 5.886529 4.476114 3.799235 4.855699 5.595773 27 O 5.542036 4.374716 3.229399 4.323734 4.497708 28 O 4.584771 3.134315 2.931643 4.446365 5.292837 29 H 5.429562 4.330800 3.301089 4.489517 4.609625 11 12 13 14 15 11 O 0.000000 12 C 2.412842 0.000000 13 H 2.022363 2.137905 0.000000 14 H 2.808049 3.453478 2.358232 0.000000 15 H 3.273670 2.706917 2.769546 1.754311 0.000000 16 H 2.899896 3.185375 3.880209 3.007430 2.415968 17 H 2.045752 4.225547 3.529448 2.886851 3.901318 18 H 2.727086 4.614359 4.744689 4.923151 5.370557 19 H 3.333366 4.850999 5.205690 4.665732 4.878471 20 O 3.016377 3.858985 4.529091 5.791586 5.837774 21 H 2.176402 3.032736 3.580481 4.941104 5.014015 22 H 3.352786 1.088604 2.483965 3.660020 2.606278 23 H 2.691939 1.082657 3.049188 3.862288 2.887902 24 H 2.671422 1.086103 2.460367 4.277701 3.755849 25 P 4.975398 5.568421 5.537129 3.479615 3.422097 26 O 5.951454 6.836886 6.475095 4.228450 4.586257 27 O 5.504258 6.022871 6.449781 4.734042 4.379071 28 O 5.152036 5.099612 5.270061 3.347246 2.681234 29 H 5.528152 5.677718 6.388045 4.865184 4.165725 16 17 18 19 20 16 H 0.000000 17 H 2.981087 0.000000 18 H 3.691509 2.402297 0.000000 19 H 2.727666 2.481926 1.753888 0.000000 20 O 4.699428 4.208835 2.585828 3.915570 0.000000 21 H 4.156619 3.671649 2.610512 3.824211 0.950138 22 H 3.732116 5.051083 5.666272 5.766082 4.907210 23 H 2.635562 4.260451 4.316564 4.314516 3.682853 24 H 4.066434 4.679871 4.705116 5.282695 3.371232 25 P 2.801209 4.039031 5.573388 4.225772 7.249649 26 O 4.156082 4.642166 6.375488 5.057300 8.317152 27 O 2.893941 4.599473 5.458022 3.820459 7.181980 28 O 2.884124 4.771438 6.287416 5.081404 7.513293 29 H 2.691982 4.963962 5.640146 4.049513 7.067540 21 22 23 24 25 21 H 0.000000 22 H 4.090432 0.000000 23 H 3.022120 1.769599 0.000000 24 H 2.585871 1.761118 1.746637 0.000000 25 P 6.693232 5.819481 5.257568 6.556927 0.000000 26 O 7.773153 7.092086 6.620221 7.796469 1.467904 27 O 6.804460 6.384152 5.431970 6.951452 1.638017 28 O 6.866519 5.085806 4.837540 6.167561 1.480947 29 H 6.690058 5.963709 4.995817 6.620510 2.126233 26 27 28 29 26 O 0.000000 27 O 2.526677 0.000000 28 O 2.604559 2.492527 0.000000 29 H 3.266808 0.946977 2.408574 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311577 0.827530 0.285779 2 8 0 3.655468 0.428650 1.661762 3 8 0 3.818951 2.060312 -0.343415 4 8 0 1.664385 0.793383 0.222320 5 8 0 -2.217051 0.165859 -0.767726 6 6 0 0.216753 -2.442163 -0.190681 7 6 0 -1.216389 -1.941472 -0.024111 8 6 0 -1.084140 -0.432018 -0.208347 9 6 0 0.084238 -0.318035 -1.195734 10 6 0 0.991382 0.889016 -0.996802 11 8 0 0.834246 -1.518477 -1.070480 12 6 0 1.006375 -2.537347 1.109905 13 1 0 0.238281 -3.411870 -0.683382 14 1 0 -1.846241 -2.318171 -0.824276 15 1 0 -1.673468 -2.207191 0.917976 16 1 0 -0.819338 0.044688 0.727177 17 1 0 -0.336918 -0.275822 -2.197105 18 1 0 1.688847 0.959769 -1.822111 19 1 0 0.372740 1.782137 -1.004984 20 8 0 3.616889 -0.396591 -0.759357 21 1 0 2.927231 -1.047768 -0.703641 22 1 0 0.548031 -3.265478 1.776842 23 1 0 1.058722 -1.579269 1.611394 24 1 0 2.026196 -2.854377 0.912227 25 15 0 -3.508739 0.578078 0.153252 26 8 0 -4.600091 0.890242 -0.777471 27 8 0 -2.974992 1.972978 0.825910 28 8 0 -3.618700 -0.394723 1.264455 29 1 0 -2.648810 1.768275 1.691050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7346960 0.2031025 0.1819897 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.4305565710 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 0.000028 -0.000031 Ang= 0.07 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) = -1589.61352021 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 15 0.000413331 -0.000035766 -0.000441831 2 8 -0.000219434 0.000105671 0.000001723 3 8 -0.000064896 0.000001788 0.000239472 4 8 -0.000110306 -0.000239991 0.000227582 5 8 -0.000147842 -0.000092802 -0.000044151 6 6 0.000047018 0.000357604 0.000027354 7 6 -0.000018965 -0.000001263 0.000000869 8 6 0.000146891 0.000129008 0.000011832 9 6 0.000060072 -0.000174906 0.000070073 10 6 -0.000093646 0.000143217 -0.000034206 11 8 -0.000010785 -0.000162110 -0.000021126 12 6 -0.000042211 -0.000037705 -0.000184492 13 1 -0.000013884 0.000000296 0.000036767 14 1 -0.000000506 0.000020058 0.000007115 15 1 -0.000006106 -0.000005817 -0.000016141 16 1 0.000050262 -0.000005649 0.000039289 17 1 0.000008786 0.000020593 -0.000033003 18 1 -0.000008897 -0.000107741 -0.000008021 19 1 0.000024484 0.000044978 -0.000078850 20 8 -0.000207156 -0.000019659 0.000053748 21 1 0.000132340 0.000106999 0.000014194 22 1 0.000075571 -0.000004238 0.000057605 23 1 -0.000008062 -0.000006176 -0.000049690 24 1 -0.000010207 -0.000071564 0.000135377 25 15 -0.000188922 0.000130417 0.000022986 26 8 0.000116075 0.000036872 0.000003749 27 8 -0.000017345 -0.000112816 -0.000005392 28 8 0.000105677 -0.000024315 -0.000034408 29 1 -0.000011336 0.000005017 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441831 RMS 0.000116401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281653 RMS 0.000065452 Search for a local minimum. Step number 35 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 DE= -8.53D-06 DEPred=-6.56D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.6294D+00 1.2656D-01 Trust test= 1.30D+00 RLast= 4.22D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00251 0.00358 0.00508 0.00590 Eigenvalues --- 0.00660 0.00765 0.01330 0.02693 0.03078 Eigenvalues --- 0.03215 0.03890 0.04284 0.04971 0.05067 Eigenvalues --- 0.05347 0.05489 0.05741 0.05991 0.06093 Eigenvalues --- 0.06125 0.06664 0.06843 0.07101 0.07601 Eigenvalues --- 0.07973 0.08524 0.11768 0.12394 0.14127 Eigenvalues --- 0.15544 0.15612 0.15958 0.16014 0.16154 Eigenvalues --- 0.16361 0.16680 0.17226 0.17394 0.18142 Eigenvalues --- 0.19363 0.19482 0.20756 0.21059 0.22497 Eigenvalues --- 0.23306 0.23792 0.24015 0.24272 0.25044 Eigenvalues --- 0.25829 0.26134 0.26660 0.27017 0.28373 Eigenvalues --- 0.30111 0.32447 0.33684 0.33850 0.33893 Eigenvalues --- 0.34026 0.34163 0.34754 0.34886 0.35091 Eigenvalues --- 0.35414 0.35764 0.36602 0.38504 0.40571 Eigenvalues --- 0.42309 0.46580 0.46872 0.47961 0.49775 Eigenvalues --- 0.54528 0.56474 0.60980 0.64654 0.97880 Eigenvalues --- 1.27914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 RFO step: Lambda=-5.00165361D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21245 0.11563 -0.76555 0.49172 -0.03280 RFO-DIIS coefs: 0.00741 -0.02887 Iteration 1 RMS(Cart)= 0.00345947 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78419 0.00023 0.00020 0.00018 0.00038 2.78457 R2 2.78571 0.00004 0.00009 0.00000 0.00010 2.78580 R3 3.11572 0.00001 0.00025 0.00011 0.00035 3.11607 R4 3.09592 -0.00009 0.00015 -0.00022 -0.00007 3.09585 R5 2.63773 0.00001 0.00008 -0.00026 -0.00018 2.63755 R6 2.64146 -0.00011 -0.00025 0.00002 -0.00023 2.64123 R7 3.09741 0.00000 0.00012 0.00006 0.00018 3.09760 R8 2.88598 -0.00002 -0.00012 0.00007 -0.00005 2.88594 R9 2.67818 0.00020 0.00043 0.00031 0.00074 2.67891 R10 2.88088 -0.00006 -0.00012 -0.00007 -0.00020 2.88068 R11 2.05585 -0.00003 -0.00008 -0.00005 -0.00013 2.05573 R12 2.88447 0.00004 -0.00004 -0.00002 -0.00006 2.88441 R13 2.05179 -0.00000 0.00002 -0.00003 -0.00001 2.05178 R14 2.04148 -0.00001 -0.00004 -0.00000 -0.00004 2.04143 R15 2.89876 0.00008 0.00003 0.00025 0.00028 2.89905 R16 2.04630 -0.00003 -0.00008 -0.00003 -0.00011 2.04618 R17 2.87801 0.00010 0.00043 -0.00038 0.00005 2.87806 R18 2.68532 0.00002 0.00019 0.00004 0.00023 2.68554 R19 2.05442 -0.00000 0.00003 -0.00012 -0.00009 2.05433 R20 2.04632 0.00008 0.00018 0.00004 0.00022 2.04655 R21 2.05316 -0.00009 -0.00016 -0.00006 -0.00023 2.05293 R22 2.05716 0.00001 -0.00003 0.00004 0.00001 2.05718 R23 2.04592 -0.00003 0.00001 -0.00013 -0.00012 2.04581 R24 2.05244 -0.00011 -0.00018 -0.00012 -0.00030 2.05214 R25 1.79550 0.00017 0.00022 0.00011 0.00033 1.79583 R26 2.77394 0.00009 0.00008 0.00012 0.00020 2.77413 R27 3.09540 0.00007 -0.00002 0.00009 0.00007 3.09547 R28 2.79858 -0.00005 -0.00007 -0.00005 -0.00012 2.79846 R29 1.78953 0.00001 0.00001 0.00001 0.00002 1.78955 A1 2.14682 -0.00011 -0.00053 -0.00016 -0.00069 2.14613 A2 1.83747 0.00007 0.00021 0.00018 0.00039 1.83786 A3 1.92837 -0.00002 0.00038 -0.00033 0.00005 1.92842 A4 1.92277 -0.00028 -0.00076 -0.00058 -0.00134 1.92142 A5 1.86338 0.00027 0.00079 0.00043 0.00122 1.86460 A6 1.71748 0.00012 -0.00003 0.00062 0.00059 1.71807 A7 2.11051 -0.00005 0.00039 -0.00054 -0.00015 2.11036 A8 2.11932 -0.00008 0.00017 -0.00027 -0.00010 2.11922 A9 1.83683 -0.00001 -0.00011 -0.00003 -0.00015 1.83668 A10 1.99707 0.00007 0.00039 0.00011 0.00050 1.99756 A11 1.93927 -0.00002 -0.00008 0.00008 0.00000 1.93928 A12 1.92264 -0.00007 -0.00052 0.00005 -0.00047 1.92217 A13 1.86625 0.00003 0.00007 -0.00011 -0.00004 1.86621 A14 1.89702 -0.00001 0.00020 -0.00010 0.00010 1.89712 A15 1.80261 0.00000 -0.00006 0.00013 0.00007 1.80268 A16 1.92863 -0.00001 -0.00017 0.00005 -0.00013 1.92851 A17 1.99492 -0.00000 -0.00004 -0.00007 -0.00012 1.99480 A18 1.88011 0.00001 0.00004 0.00004 0.00008 1.88018 A19 1.96617 -0.00000 0.00016 -0.00011 0.00005 1.96622 A20 1.88798 -0.00000 0.00007 -0.00002 0.00005 1.88804 A21 1.98347 0.00003 0.00025 0.00024 0.00049 1.98396 A22 1.90494 -0.00003 -0.00016 0.00003 -0.00014 1.90480 A23 1.93439 -0.00002 -0.00024 -0.00021 -0.00044 1.93395 A24 1.78971 0.00005 0.00009 0.00019 0.00028 1.78999 A25 1.93077 -0.00003 0.00007 -0.00039 -0.00032 1.93045 A26 1.91467 -0.00000 0.00001 0.00018 0.00019 1.91486 A27 2.01362 0.00001 0.00047 -0.00020 0.00027 2.01389 A28 1.85720 -0.00004 -0.00035 0.00014 -0.00020 1.85700 A29 1.87624 0.00000 -0.00020 0.00033 0.00012 1.87636 A30 1.92160 0.00002 -0.00029 0.00032 0.00003 1.92163 A31 1.89683 0.00002 0.00037 -0.00020 0.00016 1.89699 A32 1.89490 -0.00001 -0.00004 -0.00040 -0.00044 1.89446 A33 1.92514 0.00010 0.00054 0.00022 0.00076 1.92590 A34 1.93863 -0.00003 0.00045 -0.00039 0.00007 1.93870 A35 1.91499 -0.00002 -0.00030 0.00001 -0.00029 1.91470 A36 1.91333 0.00001 0.00007 0.00029 0.00036 1.91369 A37 1.88743 -0.00006 -0.00042 -0.00018 -0.00061 1.88682 A38 1.88314 -0.00001 -0.00039 0.00006 -0.00034 1.88281 A39 1.95556 0.00001 0.00010 -0.00006 0.00004 1.95561 A40 1.92448 -0.00011 -0.00020 -0.00020 -0.00040 1.92408 A41 1.94439 0.00003 0.00006 -0.00004 0.00002 1.94441 A42 1.92762 0.00002 -0.00003 0.00014 0.00011 1.92773 A43 1.90549 0.00003 0.00011 -0.00006 0.00005 1.90554 A44 1.88768 0.00008 0.00051 0.00033 0.00084 1.88852 A45 1.87257 -0.00006 -0.00044 -0.00016 -0.00060 1.87197 A46 1.91709 0.00003 0.00037 0.00008 0.00045 1.91753 A47 1.85784 -0.00001 0.00007 -0.00010 -0.00002 1.85782 A48 1.76004 -0.00009 -0.00031 0.00004 -0.00027 1.75978 A49 1.89116 -0.00004 0.00000 -0.00019 -0.00019 1.89098 A50 1.89815 0.00006 -0.00003 0.00011 0.00009 1.89824 A51 2.16547 -0.00009 -0.00022 -0.00012 -0.00034 2.16513 A52 1.84985 0.00017 0.00044 0.00028 0.00072 1.85058 A53 1.87897 0.00001 0.00025 -0.00012 0.00013 1.87910 D1 -2.94358 -0.00008 0.00249 -0.00033 0.00216 -2.94142 D2 0.99081 0.00023 0.00358 0.00018 0.00375 0.99456 D3 -0.95347 -0.00004 0.00295 -0.00040 0.00254 -0.95093 D4 1.35382 0.00003 0.00876 -0.00054 0.00822 1.36205 D5 -2.55500 0.00009 0.00903 -0.00067 0.00837 -2.54663 D6 -0.56344 -0.00009 0.00843 -0.00092 0.00751 -0.55593 D7 2.14677 -0.00001 -0.00329 -0.00183 -0.00512 2.14165 D8 0.02165 -0.00008 -0.00407 -0.00208 -0.00614 0.01551 D9 -2.05892 -0.00003 -0.00367 -0.00191 -0.00558 -2.06450 D10 1.44700 -0.00002 -0.00173 0.00002 -0.00171 1.44529 D11 -2.85066 0.00004 -0.00159 0.00041 -0.00117 -2.85184 D12 -0.74010 0.00000 -0.00183 0.00052 -0.00131 -0.74141 D13 -2.92725 0.00011 0.00279 0.00315 0.00593 -2.92132 D14 1.37592 0.00009 0.00292 0.00304 0.00595 1.38187 D15 -0.56212 -0.00005 0.00256 0.00277 0.00533 -0.55679 D16 -0.51418 0.00002 -0.00004 -0.00010 -0.00014 -0.51431 D17 1.49248 0.00003 -0.00010 0.00003 -0.00007 1.49241 D18 -2.65635 0.00002 -0.00017 -0.00001 -0.00018 -2.65653 D19 1.59884 -0.00003 -0.00053 0.00000 -0.00053 1.59831 D20 -2.67769 -0.00002 -0.00059 0.00013 -0.00046 -2.67815 D21 -0.54334 -0.00003 -0.00066 0.00009 -0.00057 -0.54390 D22 -2.52804 -0.00000 -0.00002 0.00002 -0.00001 -2.52805 D23 -0.52138 0.00001 -0.00009 0.00015 0.00006 -0.52132 D24 1.61297 -0.00000 -0.00016 0.00011 -0.00005 1.61292 D25 0.27234 0.00001 -0.00057 0.00102 0.00045 0.27278 D26 -1.88869 -0.00003 -0.00067 0.00088 0.00020 -1.88849 D27 2.33602 -0.00000 -0.00068 0.00104 0.00036 2.33638 D28 1.10209 -0.00000 0.00068 0.00057 0.00125 1.10334 D29 -1.01652 0.00001 0.00064 0.00081 0.00144 -1.01507 D30 -3.09576 0.00005 0.00117 0.00094 0.00211 -3.09365 D31 -3.11613 -0.00002 0.00043 0.00063 0.00105 -3.11508 D32 1.04844 -0.00001 0.00038 0.00087 0.00125 1.04969 D33 -1.03080 0.00003 0.00092 0.00100 0.00192 -1.02889 D34 -1.07673 -0.00002 0.00034 0.00046 0.00080 -1.07593 D35 3.08784 -0.00001 0.00030 0.00070 0.00100 3.08884 D36 1.00860 0.00003 0.00083 0.00083 0.00166 1.01026 D37 2.60232 -0.00000 0.00067 -0.00049 0.00018 2.60249 D38 0.54883 -0.00001 0.00069 -0.00075 -0.00007 0.54876 D39 -1.49184 -0.00002 0.00060 -0.00089 -0.00029 -1.49213 D40 0.56112 0.00000 0.00087 -0.00062 0.00025 0.56138 D41 -1.49237 -0.00001 0.00089 -0.00089 0.00001 -1.49236 D42 2.75016 -0.00002 0.00080 -0.00102 -0.00022 2.74994 D43 -1.51967 -0.00000 0.00067 -0.00056 0.00011 -1.51956 D44 2.71002 -0.00001 0.00069 -0.00082 -0.00013 2.70989 D45 0.66936 -0.00002 0.00060 -0.00096 -0.00036 0.66900 D46 1.63587 -0.00002 -0.00088 0.00059 -0.00029 1.63558 D47 -2.51065 -0.00001 -0.00120 0.00097 -0.00023 -2.51088 D48 -0.48320 -0.00005 -0.00151 0.00074 -0.00077 -0.48397 D49 -2.53883 0.00003 -0.00062 0.00098 0.00036 -2.53846 D50 -0.40216 0.00003 -0.00094 0.00137 0.00043 -0.40173 D51 1.62529 0.00000 -0.00125 0.00114 -0.00011 1.62517 D52 -0.48668 0.00003 -0.00049 0.00072 0.00023 -0.48646 D53 1.64998 0.00003 -0.00081 0.00110 0.00029 1.65027 D54 -2.60575 -0.00000 -0.00112 0.00087 -0.00025 -2.60600 D55 1.14668 -0.00004 -0.00098 0.00037 -0.00061 1.14607 D56 -2.99648 0.00000 0.00000 0.00022 0.00022 -2.99626 D57 -0.94751 -0.00003 -0.00067 0.00034 -0.00033 -0.94785 D58 -0.95521 -0.00001 -0.00064 0.00008 -0.00056 -0.95577 D59 1.18482 0.00003 0.00034 -0.00007 0.00027 1.18509 D60 -3.04940 -0.00001 -0.00033 0.00005 -0.00028 -3.04969 D61 -3.02859 -0.00001 -0.00065 0.00050 -0.00015 -3.02873 D62 -0.88856 0.00003 0.00033 0.00035 0.00068 -0.88788 D63 1.16040 -0.00001 -0.00034 0.00047 0.00013 1.16053 D64 0.08497 -0.00003 0.00095 -0.00154 -0.00059 0.08438 D65 2.27871 -0.00003 0.00112 -0.00150 -0.00037 2.27834 D66 -1.92991 -0.00001 0.00138 -0.00180 -0.00042 -1.93033 D67 -1.71065 -0.00000 -0.00034 0.00037 0.00002 -1.71063 D68 2.62329 0.00003 -0.00028 0.00042 0.00014 2.62343 D69 0.25907 -0.00003 -0.00031 0.00027 -0.00005 0.25902 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016698 0.001800 NO RMS Displacement 0.003459 0.001200 NO Predicted change in Energy=-2.384233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877701 -8.351053 2.222091 2 8 0 1.853076 -7.292828 2.261969 3 8 0 2.558866 -9.782382 2.373279 4 8 0 4.010031 -7.902515 3.333709 5 8 0 7.436197 -6.969609 5.291097 6 6 0 6.317532 -5.413513 2.227345 7 6 0 6.978234 -5.262829 3.595929 8 6 0 6.513710 -6.506826 4.348571 9 6 0 6.377703 -7.544172 3.226561 10 6 0 5.245662 -8.548254 3.399302 11 8 0 6.200942 -6.811310 2.021874 12 6 0 4.950046 -4.750136 2.110367 13 1 0 6.959939 -5.029827 1.437725 14 1 0 8.058807 -5.316117 3.504344 15 1 0 6.728499 -4.347012 4.111602 16 1 0 5.547842 -6.336213 4.807302 17 1 0 7.318073 -8.086304 3.166646 18 1 0 5.323344 -9.318433 2.641908 19 1 0 5.360090 -9.022388 4.370020 20 8 0 3.796093 -8.209506 0.872872 21 1 0 4.432696 -7.513243 0.987113 22 1 0 5.041382 -3.673290 2.241264 23 1 0 4.257457 -5.140272 2.845299 24 1 0 4.519927 -4.937572 1.131009 25 15 0 7.523673 -6.318036 6.792664 26 8 0 8.769697 -6.814611 7.389227 27 8 0 6.258168 -7.058093 7.523442 28 8 0 7.161858 -4.884982 6.700704 29 1 0 5.523756 -6.460673 7.500766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473528 0.000000 3 O 1.474184 2.590059 0.000000 4 O 1.648954 2.484511 2.561680 0.000000 5 O 5.666309 6.360135 6.341427 4.054663 0.000000 6 C 4.523450 4.844006 5.765057 3.569837 3.613782 7 C 5.314031 5.671648 6.438326 3.980821 2.448760 8 C 4.598222 5.166547 5.501984 3.040773 1.397679 9 C 3.729615 4.633126 4.507902 2.397032 2.390155 10 C 2.651783 3.791999 3.129643 1.395731 3.296885 11 O 3.668082 4.381032 4.713329 2.777001 3.498390 12 C 4.156163 4.009924 5.577666 3.509656 4.606957 13 H 5.320755 5.646292 6.544577 4.533106 4.340283 14 H 6.139940 6.630383 7.174690 4.807407 2.512800 15 H 5.867813 5.989050 7.067591 4.542773 2.961429 16 H 4.227594 4.587497 5.170544 2.643794 2.049666 17 H 4.547437 5.595913 5.114310 3.317354 2.402967 18 H 2.663314 4.036111 2.815981 2.051391 4.123023 19 H 3.350604 4.442342 3.522985 2.037331 3.061454 20 O 1.638252 2.558360 2.501177 2.489122 5.857337 21 H 2.155250 2.885876 3.252950 2.415924 5.276441 22 H 5.153964 4.823565 6.595553 4.488147 5.089434 23 H 3.549820 3.279454 4.965601 2.815981 4.408264 24 H 3.941981 3.733417 5.372260 3.728641 5.471758 25 P 6.827030 7.323461 7.495462 5.178863 1.639177 26 O 7.985960 8.623056 8.517148 6.347061 2.490862 27 O 6.419005 6.866079 6.901505 4.829186 2.525657 28 O 7.101099 7.326885 7.993664 5.511458 2.531388 29 H 6.199964 6.450687 6.790835 4.662042 2.966324 6 7 8 9 10 6 C 0.000000 7 C 1.527173 0.000000 8 C 2.394456 1.526362 0.000000 9 C 2.354095 2.387802 1.534109 0.000000 10 C 3.514113 3.719474 2.583890 1.523003 0.000000 11 O 1.417620 2.340860 2.367288 1.421127 2.413886 12 C 1.524392 2.565793 3.246623 3.330275 4.021746 13 H 1.087843 2.170823 3.294491 3.140201 4.377883 14 H 2.161539 1.085756 2.125519 2.804907 4.286202 15 H 2.203802 1.080280 2.183365 3.335893 4.511830 16 H 2.846046 2.159999 1.082794 2.155592 2.639489 17 H 3.004527 2.876072 2.130422 1.087104 2.135981 18 H 4.050762 4.482940 3.497829 2.145109 1.082985 19 H 4.304850 4.165560 2.767553 2.127947 1.086366 20 O 4.001228 5.120934 4.729169 3.556294 2.932379 21 H 3.082150 4.283696 4.079570 2.966334 2.747875 22 H 2.158038 2.848359 3.825888 4.211923 5.014784 23 H 2.168049 2.825083 3.036112 3.227931 3.591352 24 H 2.158669 3.496412 4.097613 3.825837 4.325375 25 P 4.807814 3.410290 2.651274 3.941287 4.655976 26 O 5.883979 4.472860 3.798657 4.856097 5.598557 27 O 5.545883 4.377993 3.232492 4.325939 4.500476 28 O 4.582922 3.133067 2.929676 4.444756 5.290616 29 H 5.434666 4.335676 3.304311 4.491327 4.610568 11 12 13 14 15 11 O 0.000000 12 C 2.412676 0.000000 13 H 2.022619 2.137836 0.000000 14 H 2.808021 3.453680 2.358048 0.000000 15 H 3.273842 2.707461 2.769372 1.754322 0.000000 16 H 2.900149 3.185351 3.880040 3.007197 2.415547 17 H 2.045507 4.225316 3.529799 2.887328 3.901646 18 H 2.727689 4.614242 4.745592 4.923930 5.371172 19 H 3.333120 4.850393 5.205614 4.665717 4.878366 20 O 3.009727 3.851005 4.520989 5.785073 5.831572 21 H 2.165672 3.027228 3.571745 4.930771 5.005812 22 H 3.352593 1.088611 2.483290 3.660479 2.607380 23 H 2.692124 1.082595 3.049078 3.862063 2.887704 24 H 2.670270 1.085945 2.460944 4.277813 3.756392 25 P 4.975276 5.568282 5.536483 3.478973 3.421305 26 O 5.950377 6.835068 6.471557 4.224116 4.582396 27 O 5.507398 6.028203 6.453084 4.736024 4.383129 28 O 5.150296 5.097204 5.268842 3.347702 2.679676 29 H 5.531707 5.684319 6.392997 4.869073 4.171978 16 17 18 19 20 16 H 0.000000 17 H 2.981323 0.000000 18 H 3.692285 2.402590 0.000000 19 H 2.728004 2.481544 1.753672 0.000000 20 O 4.696551 4.204869 2.586832 3.916236 0.000000 21 H 4.150036 3.661170 2.605823 3.818592 0.950314 22 H 3.732588 5.051173 5.666362 5.765937 4.899030 23 H 2.635304 4.260252 4.316772 4.314093 3.677434 24 H 4.065456 4.678456 4.703216 5.280416 3.360971 25 P 2.801053 4.039436 5.574280 4.226560 7.246822 26 O 4.156386 4.642693 6.378362 5.061156 8.315367 27 O 2.898809 4.600249 5.460075 3.822181 7.184542 28 O 2.880293 4.770999 6.285654 5.079033 7.506294 29 H 2.696445 4.964559 5.640520 4.048548 7.069102 21 22 23 24 25 21 H 0.000000 22 H 4.085172 0.000000 23 H 3.019032 1.769586 0.000000 24 H 2.581161 1.761531 1.746072 0.000000 25 P 6.684839 5.819939 5.257089 6.556104 0.000000 26 O 7.764324 7.090117 6.618988 7.794171 1.468009 27 O 6.801699 6.390529 5.437454 6.955666 1.638054 28 O 6.855742 5.084410 4.833722 6.164743 1.480881 29 H 6.687749 5.971980 5.002034 6.625806 2.126363 26 27 28 29 26 O 0.000000 27 O 2.526870 0.000000 28 O 2.604357 2.493183 0.000000 29 H 3.267085 0.946988 2.409621 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311735 0.825983 0.285590 2 8 0 3.655554 0.426900 1.661746 3 8 0 3.821169 2.058166 -0.343234 4 8 0 1.664214 0.797564 0.223008 5 8 0 -2.216745 0.166722 -0.767190 6 6 0 0.218717 -2.440170 -0.190942 7 6 0 -1.214764 -1.940548 -0.024310 8 6 0 -1.083700 -0.430983 -0.208206 9 6 0 0.084750 -0.315420 -1.195557 10 6 0 0.991196 0.892099 -0.996080 11 8 0 0.835512 -1.515598 -1.070929 12 6 0 1.009151 -2.534621 1.109082 13 1 0 0.240957 -3.409701 -0.683808 14 1 0 -1.844228 -2.317650 -0.824582 15 1 0 -1.671578 -2.206879 0.917706 16 1 0 -0.819597 0.045421 0.727599 17 1 0 -0.336225 -0.273346 -2.196958 18 1 0 1.688627 0.964157 -1.821462 19 1 0 0.371584 1.784403 -1.004174 20 8 0 3.613164 -0.399405 -0.759127 21 1 0 2.918204 -1.045569 -0.708154 22 1 0 0.552149 -3.263995 1.775594 23 1 0 1.059909 -1.576818 1.611128 24 1 0 2.029545 -2.848846 0.910757 25 15 0 -3.509444 0.575952 0.153877 26 8 0 -4.603054 0.880749 -0.776803 27 8 0 -2.980772 1.975064 0.821868 28 8 0 -3.614422 -0.394753 1.267305 29 1 0 -2.652775 1.774379 1.687275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7355957 0.2030656 0.1820063 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5620602887 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.91D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000050 -0.000040 -0.000164 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) = -1589.61352296 A.U. after 8 cycles NFock= 8 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 15 0.000121242 0.000066829 -0.000219534 2 8 0.000009571 -0.000024639 -0.000031348 3 8 -0.000032363 -0.000034976 0.000038062 4 8 -0.000026382 -0.000036405 0.000049705 5 8 -0.000019520 -0.000039331 -0.000022678 6 6 0.000003178 0.000110951 -0.000015390 7 6 0.000004273 -0.000026835 -0.000048364 8 6 -0.000007173 0.000022033 0.000020922 9 6 0.000070658 -0.000008429 -0.000021591 10 6 -0.000052760 0.000039638 0.000001439 11 8 0.000020883 -0.000000890 0.000014311 12 6 0.000006725 -0.000006724 -0.000044494 13 1 0.000005271 -0.000013534 0.000005988 14 1 0.000014095 0.000023600 0.000006315 15 1 -0.000016364 -0.000011347 0.000005444 16 1 -0.000024651 -0.000008598 0.000001003 17 1 0.000015470 -0.000014869 0.000013143 18 1 0.000009869 -0.000034472 0.000020198 19 1 0.000014299 -0.000010931 0.000006586 20 8 -0.000165031 -0.000024369 0.000188772 21 1 0.000031947 0.000038462 -0.000025312 22 1 0.000018500 -0.000000465 0.000013953 23 1 -0.000022644 -0.000002094 0.000012176 24 1 -0.000000434 -0.000011957 0.000032920 25 15 0.000052339 0.000002019 -0.000038091 26 8 -0.000032801 0.000031355 0.000006398 27 8 0.000014246 -0.000017980 0.000017026 28 8 0.000001331 -0.000012001 0.000028030 29 1 -0.000013774 0.000005960 -0.000015590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219534 RMS 0.000046891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208008 RMS 0.000028006 Search for a local minimum. Step number 36 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 DE= -2.75D-06 DEPred=-2.38D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.6294D+00 6.3930D-02 Trust test= 1.15D+00 RLast= 2.13D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00248 0.00361 0.00491 0.00578 Eigenvalues --- 0.00658 0.00850 0.01245 0.02650 0.03066 Eigenvalues --- 0.03219 0.03900 0.04296 0.04977 0.05079 Eigenvalues --- 0.05406 0.05501 0.05684 0.05990 0.06091 Eigenvalues --- 0.06126 0.06671 0.06840 0.07067 0.07604 Eigenvalues --- 0.07975 0.08519 0.11771 0.12249 0.14057 Eigenvalues --- 0.15503 0.15596 0.15991 0.16008 0.16158 Eigenvalues --- 0.16351 0.16715 0.17161 0.17699 0.18430 Eigenvalues --- 0.19383 0.19682 0.20791 0.21050 0.21567 Eigenvalues --- 0.23016 0.23357 0.23933 0.24136 0.25160 Eigenvalues --- 0.25918 0.26187 0.26734 0.26944 0.28128 Eigenvalues --- 0.29901 0.32468 0.33695 0.33715 0.33895 Eigenvalues --- 0.34023 0.34202 0.34619 0.34904 0.35030 Eigenvalues --- 0.35380 0.35759 0.36672 0.37592 0.40568 Eigenvalues --- 0.42349 0.46594 0.47012 0.48107 0.50027 Eigenvalues --- 0.55738 0.56721 0.60861 0.64587 0.97944 Eigenvalues --- 1.27924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.64375531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50942 -0.59483 0.00460 0.15855 -0.12052 RFO-DIIS coefs: 0.09790 -0.02926 -0.02586 Iteration 1 RMS(Cart)= 0.00164453 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78457 -0.00003 0.00010 -0.00004 0.00006 2.78463 R2 2.78580 0.00004 0.00001 0.00007 0.00008 2.78588 R3 3.11607 0.00005 0.00012 0.00006 0.00018 3.11625 R4 3.09585 -0.00021 -0.00018 -0.00029 -0.00047 3.09538 R5 2.63755 0.00005 -0.00015 0.00030 0.00015 2.63770 R6 2.64123 -0.00001 -0.00005 0.00001 -0.00004 2.64119 R7 3.09760 0.00000 0.00004 0.00000 0.00005 3.09764 R8 2.88594 -0.00003 -0.00003 -0.00010 -0.00013 2.88581 R9 2.67891 0.00005 0.00032 -0.00004 0.00027 2.67919 R10 2.88068 -0.00001 -0.00007 -0.00000 -0.00008 2.88061 R11 2.05573 -0.00001 -0.00007 0.00002 -0.00005 2.05568 R12 2.88441 0.00002 0.00000 0.00005 0.00005 2.88446 R13 2.05178 0.00001 -0.00003 0.00006 0.00002 2.05180 R14 2.04143 -0.00000 0.00001 -0.00001 0.00000 2.04144 R15 2.89905 -0.00002 0.00021 -0.00024 -0.00003 2.89902 R16 2.04618 0.00002 -0.00002 0.00007 0.00005 2.04624 R17 2.87806 0.00008 -0.00024 0.00065 0.00041 2.87847 R18 2.68554 0.00002 -0.00002 0.00014 0.00013 2.68567 R19 2.05433 0.00002 -0.00005 0.00009 0.00003 2.05436 R20 2.04655 0.00001 0.00007 -0.00003 0.00004 2.04659 R21 2.05293 0.00001 -0.00007 0.00010 0.00003 2.05296 R22 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R23 2.04581 0.00002 -0.00005 0.00010 0.00005 2.04586 R24 2.05214 -0.00003 -0.00016 0.00002 -0.00014 2.05200 R25 1.79583 0.00005 0.00005 0.00005 0.00010 1.79593 R26 2.77413 -0.00004 -0.00002 0.00001 -0.00001 2.77413 R27 3.09547 0.00001 0.00011 -0.00005 0.00006 3.09553 R28 2.79846 -0.00001 -0.00005 0.00001 -0.00004 2.79842 R29 1.78955 0.00001 -0.00000 0.00003 0.00002 1.78957 A1 2.14613 -0.00002 -0.00023 0.00015 -0.00008 2.14605 A2 1.83786 0.00003 0.00021 0.00008 0.00029 1.83816 A3 1.92842 -0.00005 -0.00012 -0.00014 -0.00026 1.92816 A4 1.92142 -0.00004 -0.00052 0.00026 -0.00026 1.92116 A5 1.86460 0.00004 0.00041 -0.00016 0.00025 1.86486 A6 1.71807 0.00006 0.00035 -0.00027 0.00008 1.71815 A7 2.11036 0.00003 -0.00038 0.00039 0.00001 2.11036 A8 2.11922 -0.00001 0.00000 -0.00013 -0.00012 2.11910 A9 1.83668 -0.00001 0.00002 -0.00015 -0.00013 1.83655 A10 1.99756 -0.00001 0.00014 -0.00018 -0.00004 1.99752 A11 1.93928 0.00001 -0.00000 0.00005 0.00005 1.93933 A12 1.92217 0.00000 -0.00007 0.00013 0.00006 1.92223 A13 1.86621 0.00000 -0.00016 -0.00001 -0.00017 1.86604 A14 1.89712 0.00001 0.00005 0.00017 0.00021 1.89733 A15 1.80268 0.00000 0.00009 0.00001 0.00009 1.80277 A16 1.92851 0.00000 0.00006 0.00009 0.00015 1.92866 A17 1.99480 -0.00000 -0.00012 -0.00005 -0.00017 1.99463 A18 1.88018 0.00000 0.00010 0.00017 0.00027 1.88045 A19 1.96622 -0.00001 -0.00011 -0.00019 -0.00031 1.96591 A20 1.88804 -0.00000 0.00001 -0.00001 -0.00000 1.88803 A21 1.98396 -0.00000 0.00008 -0.00012 -0.00004 1.98392 A22 1.90480 -0.00002 0.00009 -0.00030 -0.00021 1.90459 A23 1.93395 0.00001 -0.00020 0.00031 0.00012 1.93406 A24 1.78999 0.00002 0.00020 0.00006 0.00026 1.79025 A25 1.93045 0.00000 -0.00023 0.00022 -0.00001 1.93044 A26 1.91486 -0.00001 0.00010 -0.00022 -0.00012 1.91474 A27 2.01389 -0.00005 -0.00009 -0.00035 -0.00044 2.01346 A28 1.85700 -0.00002 0.00000 -0.00011 -0.00011 1.85689 A29 1.87636 0.00001 0.00013 -0.00015 -0.00002 1.87634 A30 1.92163 0.00005 0.00011 0.00025 0.00036 1.92199 A31 1.89699 0.00001 -0.00007 0.00015 0.00008 1.89707 A32 1.89446 0.00000 -0.00010 0.00024 0.00014 1.89461 A33 1.92590 0.00005 0.00016 0.00019 0.00036 1.92626 A34 1.93870 -0.00001 0.00005 0.00017 0.00022 1.93892 A35 1.91470 -0.00000 -0.00005 -0.00000 -0.00005 1.91464 A36 1.91369 0.00001 0.00024 -0.00002 0.00022 1.91391 A37 1.88682 -0.00003 -0.00035 -0.00004 -0.00039 1.88643 A38 1.88281 -0.00001 -0.00006 -0.00032 -0.00039 1.88242 A39 1.95561 0.00001 0.00002 0.00010 0.00013 1.95573 A40 1.92408 -0.00003 -0.00011 -0.00012 -0.00022 1.92386 A41 1.94441 0.00002 -0.00001 0.00012 0.00011 1.94452 A42 1.92773 0.00001 0.00003 0.00003 0.00007 1.92780 A43 1.90554 0.00000 -0.00003 0.00000 -0.00003 1.90551 A44 1.88852 0.00002 0.00040 -0.00011 0.00029 1.88882 A45 1.87197 -0.00001 -0.00028 0.00007 -0.00021 1.87176 A46 1.91753 0.00005 0.00021 0.00017 0.00038 1.91791 A47 1.85782 0.00005 -0.00003 0.00033 0.00030 1.85812 A48 1.75978 -0.00004 -0.00004 -0.00019 -0.00023 1.75955 A49 1.89098 0.00003 -0.00012 0.00025 0.00012 1.89110 A50 1.89824 -0.00001 0.00011 -0.00022 -0.00012 1.89812 A51 2.16513 -0.00002 -0.00017 0.00012 -0.00005 2.16508 A52 1.85058 -0.00001 0.00027 -0.00035 -0.00008 1.85050 A53 1.87910 -0.00001 0.00003 -0.00005 -0.00002 1.87908 D1 -2.94142 0.00001 0.00036 0.00063 0.00099 -2.94042 D2 0.99456 0.00005 0.00088 0.00019 0.00106 0.99562 D3 -0.95093 -0.00001 0.00042 0.00041 0.00082 -0.95011 D4 1.36205 0.00002 0.00096 -0.00008 0.00088 1.36293 D5 -2.54663 -0.00002 0.00090 -0.00013 0.00078 -2.54585 D6 -0.55593 -0.00003 0.00060 -0.00000 0.00060 -0.55533 D7 2.14165 0.00003 -0.00158 0.00021 -0.00137 2.14028 D8 0.01551 -0.00001 -0.00202 -0.00001 -0.00203 0.01347 D9 -2.06450 0.00001 -0.00194 0.00029 -0.00166 -2.06616 D10 1.44529 0.00001 -0.00017 0.00067 0.00049 1.44578 D11 -2.85184 0.00002 0.00018 0.00048 0.00066 -2.85118 D12 -0.74141 0.00000 0.00024 0.00021 0.00045 -0.74097 D13 -2.92132 0.00001 0.00133 0.00001 0.00134 -2.91997 D14 1.38187 0.00002 0.00124 0.00022 0.00147 1.38334 D15 -0.55679 0.00003 0.00100 0.00061 0.00161 -0.55518 D16 -0.51431 0.00001 0.00021 -0.00020 0.00001 -0.51430 D17 1.49241 0.00001 0.00039 0.00004 0.00043 1.49285 D18 -2.65653 0.00001 0.00036 0.00006 0.00042 -2.65610 D19 1.59831 -0.00000 0.00022 -0.00026 -0.00003 1.59828 D20 -2.67815 0.00000 0.00040 -0.00001 0.00039 -2.67776 D21 -0.54390 0.00000 0.00037 0.00001 0.00038 -0.54352 D22 -2.52805 0.00000 0.00039 -0.00013 0.00026 -2.52779 D23 -0.52132 0.00001 0.00057 0.00011 0.00068 -0.52064 D24 1.61292 0.00001 0.00054 0.00014 0.00067 1.61360 D25 0.27278 -0.00000 0.00030 0.00029 0.00059 0.27338 D26 -1.88849 0.00002 0.00016 0.00053 0.00069 -1.88779 D27 2.33638 0.00000 0.00023 0.00027 0.00051 2.33688 D28 1.10334 0.00001 0.00082 0.00017 0.00099 1.10433 D29 -1.01507 0.00001 0.00094 0.00017 0.00111 -1.01397 D30 -3.09365 0.00001 0.00127 -0.00002 0.00125 -3.09240 D31 -3.11508 -0.00001 0.00089 -0.00005 0.00084 -3.11424 D32 1.04969 -0.00001 0.00101 -0.00005 0.00096 1.05065 D33 -1.02889 -0.00000 0.00134 -0.00024 0.00110 -1.02778 D34 -1.07593 -0.00000 0.00069 0.00010 0.00079 -1.07514 D35 3.08884 0.00001 0.00081 0.00010 0.00091 3.08975 D36 1.01026 0.00001 0.00114 -0.00009 0.00105 1.01131 D37 2.60249 -0.00001 -0.00028 -0.00024 -0.00053 2.60197 D38 0.54876 0.00001 -0.00056 0.00014 -0.00042 0.54834 D39 -1.49213 0.00001 -0.00067 0.00026 -0.00041 -1.49254 D40 0.56138 -0.00002 -0.00043 -0.00042 -0.00085 0.56052 D41 -1.49236 -0.00000 -0.00070 -0.00004 -0.00075 -1.49310 D42 2.74994 0.00000 -0.00082 0.00008 -0.00074 2.74920 D43 -1.51956 -0.00001 -0.00043 -0.00041 -0.00085 -1.52041 D44 2.70989 0.00000 -0.00070 -0.00003 -0.00074 2.70915 D45 0.66900 0.00000 -0.00082 0.00009 -0.00073 0.66827 D46 1.63558 -0.00001 0.00042 0.00033 0.00076 1.63634 D47 -2.51088 0.00001 0.00051 0.00034 0.00085 -2.51003 D48 -0.48397 0.00001 0.00047 0.00048 0.00095 -0.48302 D49 -2.53846 -0.00001 0.00067 0.00009 0.00075 -2.53771 D50 -0.40173 0.00000 0.00076 0.00009 0.00085 -0.40089 D51 1.62517 0.00000 0.00072 0.00023 0.00095 1.62613 D52 -0.48646 -0.00000 0.00055 0.00027 0.00082 -0.48563 D53 1.65027 0.00001 0.00064 0.00028 0.00091 1.65119 D54 -2.60600 0.00001 0.00060 0.00042 0.00102 -2.60499 D55 1.14607 -0.00000 0.00086 0.00003 0.00089 1.14696 D56 -2.99626 0.00002 0.00119 0.00036 0.00155 -2.99471 D57 -0.94785 -0.00001 0.00105 -0.00006 0.00099 -0.94686 D58 -0.95577 0.00002 0.00083 0.00023 0.00107 -0.95470 D59 1.18509 0.00004 0.00116 0.00056 0.00173 1.18682 D60 -3.04969 0.00001 0.00102 0.00014 0.00116 -3.04852 D61 -3.02873 -0.00001 0.00093 -0.00029 0.00064 -3.02810 D62 -0.88788 0.00001 0.00126 0.00004 0.00129 -0.88658 D63 1.16053 -0.00002 0.00111 -0.00038 0.00073 1.16126 D64 0.08438 0.00000 -0.00069 -0.00024 -0.00093 0.08345 D65 2.27834 -0.00004 -0.00072 -0.00060 -0.00132 2.27702 D66 -1.93033 -0.00000 -0.00080 -0.00012 -0.00092 -1.93125 D67 -1.71063 0.00001 -0.00016 0.00041 0.00025 -1.71038 D68 2.62343 -0.00002 -0.00015 0.00020 0.00005 2.62348 D69 0.25902 0.00003 -0.00023 0.00049 0.00027 0.25929 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007781 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-2.925521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877711 -8.350035 2.220843 2 8 0 1.853658 -7.291126 2.258380 3 8 0 2.557687 -9.781037 2.373023 4 8 0 4.009087 -7.901597 3.333609 5 8 0 7.436813 -6.969218 5.290614 6 6 0 6.317353 -5.413443 2.227167 7 6 0 6.977942 -5.262467 3.595699 8 6 0 6.513849 -6.506541 4.348538 9 6 0 6.377466 -7.544182 3.226867 10 6 0 5.244628 -8.547550 3.400445 11 8 0 6.201260 -6.811463 2.021933 12 6 0 4.949684 -4.750538 2.110189 13 1 0 6.959718 -5.029868 1.437494 14 1 0 8.058576 -5.314976 3.504251 15 1 0 6.727481 -4.346828 4.111338 16 1 0 5.548093 -6.336039 4.807613 17 1 0 7.317550 -8.086893 3.167352 18 1 0 5.322374 -9.319212 2.644537 19 1 0 5.358693 -9.020228 4.371931 20 8 0 3.797584 -8.210014 0.872774 21 1 0 4.435068 -7.514511 0.987173 22 1 0 5.041046 -3.673565 2.240085 23 1 0 4.257455 -5.140027 2.845844 24 1 0 4.519032 -4.939157 1.131376 25 15 0 7.524312 -6.317965 6.792345 26 8 0 8.771548 -6.812364 7.388174 27 8 0 6.260650 -7.060768 7.523593 28 8 0 7.159648 -4.885596 6.701359 29 1 0 5.525034 -6.464791 7.501455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473561 0.000000 3 O 1.474226 2.590069 0.000000 4 O 1.649048 2.484888 2.561559 0.000000 5 O 5.667059 6.361579 6.342282 4.055675 0.000000 6 C 4.522692 4.842648 5.764741 3.569764 3.613632 7 C 5.313680 5.671169 6.438250 3.980929 2.448734 8 C 4.598593 5.167370 5.502382 3.041396 1.397656 9 C 3.729580 4.633233 4.508136 2.397573 2.389948 10 C 2.651937 3.792307 3.129974 1.395809 3.296900 11 O 3.667798 4.380368 4.713519 2.777500 3.497964 12 C 4.154720 4.007733 5.576437 3.508654 4.606892 13 H 5.319767 5.644377 6.544211 4.533023 4.339957 14 H 6.140039 6.630111 7.175316 4.808127 2.512807 15 H 5.866887 5.988029 7.066792 4.542126 2.961549 16 H 4.228297 4.589077 5.170858 2.644276 2.049748 17 H 4.547229 5.595854 5.114428 3.317815 2.402429 18 H 2.663681 4.036613 2.816114 2.051627 4.122505 19 H 3.351360 4.443215 3.524216 2.037372 3.060916 20 O 1.638006 2.557950 2.501241 2.489090 5.856695 21 H 2.155319 2.886095 3.253042 2.416000 5.275170 22 H 5.152646 4.821465 6.594388 4.487425 5.089868 23 H 3.549433 3.278808 4.965053 2.815293 4.408079 24 H 3.938903 3.729090 5.369577 3.726382 5.471184 25 P 6.827800 7.325312 7.496042 5.179532 1.639202 26 O 7.987682 8.625613 8.519204 6.348776 2.491160 27 O 6.420720 6.870016 6.902187 4.830372 2.525458 28 O 7.100166 7.326675 7.992365 5.510357 2.531503 29 H 6.200591 6.453810 6.789953 4.661914 2.966001 6 7 8 9 10 6 C 0.000000 7 C 1.527106 0.000000 8 C 2.394512 1.526390 0.000000 9 C 2.354371 2.388060 1.534095 0.000000 10 C 3.514249 3.719445 2.583703 1.523220 0.000000 11 O 1.417765 2.340804 2.367230 1.421194 2.414423 12 C 1.524351 2.565665 3.246592 3.330162 4.021076 13 H 1.087817 2.170779 3.294470 3.140485 4.378218 14 H 2.161596 1.085768 2.125754 2.805786 4.287029 15 H 2.203627 1.080282 2.183177 3.335847 4.511129 16 H 2.846338 2.160036 1.082822 2.155511 2.638748 17 H 3.005275 2.876838 2.130411 1.087122 2.136245 18 H 4.052062 4.483614 3.497764 2.145474 1.083006 19 H 4.304409 4.164766 2.766507 2.127859 1.086380 20 O 4.000553 5.120257 4.728726 3.555402 2.932062 21 H 3.081406 4.282793 4.078738 2.964797 2.747078 22 H 2.157847 2.848485 3.826287 4.212058 5.014341 23 H 2.168109 2.824592 3.035912 3.227939 3.590725 24 H 2.158626 3.496235 4.097087 3.825051 4.323848 25 P 4.807885 3.410446 2.651187 3.941003 4.655427 26 O 5.883540 4.472367 3.798700 4.856301 5.599287 27 O 5.546983 4.379126 3.232995 4.325413 4.499242 28 O 4.583283 3.133716 2.929213 4.444321 5.288974 29 H 5.436103 4.337217 3.304600 4.490415 4.608123 11 12 13 14 15 11 O 0.000000 12 C 2.412808 0.000000 13 H 2.022599 2.137938 0.000000 14 H 2.808267 3.453579 2.358020 0.000000 15 H 3.273675 2.707054 2.769461 1.754332 0.000000 16 H 2.900459 3.185593 3.880266 3.007299 2.415101 17 H 2.045680 4.225594 3.530701 2.888970 3.902227 18 H 2.729264 4.614890 4.747243 4.925425 5.371260 19 H 3.333325 4.849023 5.205495 4.665955 4.876696 20 O 3.009015 3.850520 4.520103 5.784633 5.830678 21 H 2.164356 3.027464 3.570728 4.929853 5.004975 22 H 3.352624 1.088619 2.482944 3.660306 2.607477 23 H 2.692751 1.082622 3.049230 3.861687 2.886462 24 H 2.669928 1.085871 2.461480 4.277868 3.756099 25 P 4.975022 5.568494 5.536460 3.478935 3.421713 26 O 5.950036 6.834829 6.470750 4.223192 4.582001 27 O 5.507626 6.029987 6.453979 4.736606 4.384847 28 O 5.150195 5.097159 5.269636 3.348722 2.680532 29 H 5.531964 5.686426 6.394446 4.870169 4.174271 16 17 18 19 20 16 H 0.000000 17 H 2.981094 0.000000 18 H 3.691770 2.402638 0.000000 19 H 2.725906 2.481783 1.753454 0.000000 20 O 4.696703 4.203618 2.587364 3.916326 0.000000 21 H 4.150106 3.659167 2.605977 3.817965 0.950367 22 H 3.733372 5.051708 5.667103 5.764762 4.898480 23 H 2.635285 4.260466 4.317426 4.312497 3.678221 24 H 4.065091 4.678156 4.703179 5.278387 3.359444 25 P 2.800880 4.038866 5.573179 4.224990 7.246357 26 O 4.156542 4.642615 6.378337 5.061617 8.315298 27 O 2.899917 4.598566 5.457666 3.819161 7.184766 28 O 2.878745 4.771001 6.284134 5.075910 7.505175 29 H 2.697016 4.962739 5.637237 4.043742 7.068897 21 22 23 24 25 21 H 0.000000 22 H 4.085322 0.000000 23 H 3.020658 1.769595 0.000000 24 H 2.580753 1.761664 1.745902 0.000000 25 P 6.683949 5.820871 5.256878 6.555867 0.000000 26 O 7.763432 7.090241 6.618648 7.793608 1.468005 27 O 6.801722 6.393437 5.439060 6.956645 1.638085 28 O 6.854667 5.085319 4.832438 6.164450 1.480858 29 H 6.687735 5.975550 5.003645 6.627029 2.126383 26 27 28 29 26 O 0.000000 27 O 2.526786 0.000000 28 O 2.604298 2.493118 0.000000 29 H 3.267030 0.947000 2.409558 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.312134 0.825464 0.285463 2 8 0 3.657295 0.424101 1.660655 3 8 0 3.821250 2.058606 -0.341835 4 8 0 1.664459 0.797848 0.224137 5 8 0 -2.217139 0.166118 -0.767132 6 6 0 0.219269 -2.439759 -0.191241 7 6 0 -1.214248 -1.940625 -0.024071 8 6 0 -1.083877 -0.430975 -0.207991 9 6 0 0.084500 -0.314490 -1.195297 10 6 0 0.990496 0.893412 -0.994438 11 8 0 0.835343 -1.514787 -1.071546 12 6 0 1.010164 -2.533892 1.108478 13 1 0 0.241704 -3.409139 -0.684338 14 1 0 -1.844120 -2.318201 -0.823814 15 1 0 -1.670327 -2.206849 0.918333 16 1 0 -0.820003 0.045566 0.727841 17 1 0 -0.336557 -0.271562 -2.196647 18 1 0 1.687131 0.967686 -1.820323 19 1 0 0.370013 1.785141 -1.000830 20 8 0 3.612284 -0.398385 -0.761038 21 1 0 2.916972 -1.044330 -0.711090 22 1 0 0.554038 -3.264168 1.774613 23 1 0 1.059901 -1.576318 1.611119 24 1 0 2.030890 -2.846540 0.909770 25 15 0 -3.509814 0.575283 0.154040 26 8 0 -4.604513 0.877626 -0.776154 27 8 0 -2.982051 1.976029 0.819395 28 8 0 -3.613076 -0.393598 1.269184 29 1 0 -2.653069 1.777023 1.684829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7358949 0.2030332 0.1819871 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5630612401 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000056 -0.000050 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) = -1589.61352337 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 15 0.000044980 0.000042782 -0.000137646 2 8 0.000040683 -0.000043737 0.000026423 3 8 -0.000021905 0.000005663 0.000012760 4 8 0.000055721 -0.000022808 0.000028202 5 8 0.000028370 0.000010532 0.000040723 6 6 -0.000005017 -0.000030994 -0.000003188 7 6 -0.000004457 0.000001523 0.000002833 8 6 -0.000007221 -0.000001067 -0.000007005 9 6 -0.000032947 0.000038542 -0.000037808 10 6 -0.000004368 0.000038190 0.000002419 11 8 0.000010763 -0.000021750 0.000016394 12 6 0.000005380 -0.000007293 0.000006784 13 1 -0.000004468 -0.000000518 -0.000006116 14 1 -0.000001425 0.000000151 0.000009548 15 1 -0.000001762 0.000003216 0.000006140 16 1 0.000007781 0.000005523 0.000005440 17 1 -0.000017077 -0.000006649 -0.000014011 18 1 -0.000018094 0.000009901 -0.000008277 19 1 -0.000003481 0.000002926 0.000012568 20 8 -0.000038599 -0.000023975 0.000079802 21 1 -0.000013171 0.000010024 -0.000016623 22 1 -0.000000873 -0.000000008 -0.000002353 23 1 0.000004068 0.000001654 0.000004198 24 1 -0.000005846 0.000007376 -0.000012699 25 15 -0.000016154 -0.000031994 0.000032546 26 8 -0.000013231 0.000016233 -0.000036912 27 8 -0.000001967 -0.000014120 0.000025716 28 8 0.000016316 0.000011943 -0.000015317 29 1 -0.000001998 -0.000001268 -0.000014543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137646 RMS 0.000026043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082261 RMS 0.000017096 Search for a local minimum. Step number 37 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 37 DE= -4.04D-07 DEPred=-2.93D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.90D-03 DXMaxT set to 9.69D-01 ITU= 0 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00246 0.00354 0.00487 0.00568 Eigenvalues --- 0.00637 0.00846 0.00991 0.02527 0.03055 Eigenvalues --- 0.03219 0.03851 0.04298 0.04974 0.05083 Eigenvalues --- 0.05429 0.05485 0.05691 0.05982 0.06100 Eigenvalues --- 0.06144 0.06680 0.06832 0.07082 0.07606 Eigenvalues --- 0.08122 0.08524 0.11754 0.12241 0.14095 Eigenvalues --- 0.15544 0.15613 0.15950 0.16030 0.16203 Eigenvalues --- 0.16322 0.16710 0.17114 0.17712 0.18322 Eigenvalues --- 0.19458 0.19736 0.20757 0.20953 0.22818 Eigenvalues --- 0.23187 0.23458 0.23980 0.24226 0.25556 Eigenvalues --- 0.25926 0.26323 0.26895 0.27345 0.28660 Eigenvalues --- 0.30898 0.32505 0.33620 0.33864 0.33899 Eigenvalues --- 0.34041 0.34470 0.34719 0.34900 0.35062 Eigenvalues --- 0.35385 0.35852 0.36955 0.39059 0.40577 Eigenvalues --- 0.43459 0.46707 0.46861 0.48280 0.50082 Eigenvalues --- 0.51444 0.56684 0.60670 0.64565 0.98984 Eigenvalues --- 1.28114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.43146489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20552 -0.00894 -0.30842 0.06012 0.15060 RFO-DIIS coefs: -0.12305 0.02205 -0.00637 0.00848 Iteration 1 RMS(Cart)= 0.00089272 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78463 -0.00006 0.00004 -0.00006 -0.00003 2.78460 R2 2.78588 0.00000 0.00001 -0.00002 -0.00001 2.78587 R3 3.11625 0.00002 0.00001 -0.00001 -0.00000 3.11625 R4 3.09538 -0.00008 -0.00013 -0.00010 -0.00024 3.09515 R5 2.63770 -0.00007 0.00001 -0.00016 -0.00015 2.63755 R6 2.64119 0.00003 0.00002 0.00005 0.00007 2.64125 R7 3.09764 -0.00002 0.00000 -0.00004 -0.00004 3.09761 R8 2.88581 0.00002 0.00000 0.00005 0.00005 2.88586 R9 2.67919 -0.00001 0.00006 -0.00009 -0.00003 2.67916 R10 2.88061 -0.00000 -0.00002 0.00001 -0.00001 2.88060 R11 2.05568 0.00000 -0.00001 0.00001 -0.00000 2.05567 R12 2.88446 -0.00001 0.00001 -0.00002 -0.00001 2.88445 R13 2.05180 -0.00000 -0.00000 0.00000 0.00000 2.05180 R14 2.04144 0.00001 0.00001 0.00001 0.00001 2.04145 R15 2.89902 0.00001 0.00009 -0.00004 0.00005 2.89907 R16 2.04624 -0.00000 0.00000 -0.00001 -0.00001 2.04622 R17 2.87847 -0.00004 -0.00009 0.00002 -0.00007 2.87840 R18 2.68567 -0.00004 -0.00001 -0.00012 -0.00013 2.68554 R19 2.05436 -0.00001 -0.00002 0.00000 -0.00002 2.05434 R20 2.04659 -0.00000 0.00000 -0.00001 -0.00001 2.04658 R21 2.05296 0.00001 -0.00001 0.00004 0.00003 2.05299 R22 2.05719 -0.00000 0.00001 -0.00001 0.00000 2.05720 R23 2.04586 -0.00000 -0.00002 0.00001 -0.00001 2.04585 R24 2.05200 0.00001 -0.00004 0.00005 0.00002 2.05201 R25 1.79593 -0.00000 0.00001 -0.00003 -0.00002 1.79591 R26 2.77413 -0.00003 0.00002 -0.00003 -0.00001 2.77412 R27 3.09553 0.00002 0.00003 -0.00000 0.00003 3.09556 R28 2.79842 0.00001 -0.00001 0.00002 0.00001 2.79842 R29 1.78957 0.00000 0.00001 -0.00000 0.00001 1.78958 A1 2.14605 -0.00002 0.00002 -0.00008 -0.00006 2.14599 A2 1.83816 -0.00004 0.00006 -0.00022 -0.00015 1.83800 A3 1.92816 0.00002 -0.00019 0.00025 0.00006 1.92822 A4 1.92116 -0.00001 -0.00012 0.00003 -0.00008 1.92108 A5 1.86486 0.00001 0.00009 -0.00001 0.00009 1.86494 A6 1.71815 0.00006 0.00016 0.00004 0.00021 1.71835 A7 2.11036 -0.00000 -0.00008 0.00004 -0.00005 2.11032 A8 2.11910 0.00001 -0.00008 0.00006 -0.00002 2.11908 A9 1.83655 0.00001 0.00000 0.00002 0.00002 1.83657 A10 1.99752 -0.00001 -0.00001 -0.00002 -0.00003 1.99749 A11 1.93933 0.00001 0.00002 0.00002 0.00004 1.93937 A12 1.92223 0.00000 0.00004 0.00002 0.00006 1.92229 A13 1.86604 -0.00000 -0.00003 -0.00003 -0.00006 1.86598 A14 1.89733 -0.00000 -0.00002 -0.00002 -0.00003 1.89730 A15 1.80277 -0.00000 0.00004 -0.00001 0.00003 1.80280 A16 1.92866 0.00000 0.00002 0.00005 0.00007 1.92873 A17 1.99463 0.00001 -0.00002 0.00002 0.00000 1.99463 A18 1.88045 -0.00000 0.00005 -0.00006 -0.00001 1.88045 A19 1.96591 -0.00000 -0.00007 -0.00001 -0.00008 1.96583 A20 1.88803 -0.00000 -0.00001 -0.00000 -0.00001 1.88802 A21 1.98392 0.00000 -0.00000 -0.00003 -0.00003 1.98389 A22 1.90459 0.00002 0.00006 -0.00001 0.00005 1.90464 A23 1.93406 -0.00001 -0.00007 0.00003 -0.00004 1.93403 A24 1.79025 -0.00002 0.00008 -0.00004 0.00004 1.79028 A25 1.93044 0.00000 -0.00008 0.00003 -0.00005 1.93039 A26 1.91474 0.00000 0.00003 0.00001 0.00004 1.91478 A27 2.01346 -0.00002 -0.00010 -0.00003 -0.00012 2.01333 A28 1.85689 0.00002 0.00006 0.00006 0.00012 1.85701 A29 1.87634 0.00001 0.00007 0.00003 0.00011 1.87645 A30 1.92199 -0.00001 0.00012 -0.00001 0.00011 1.92210 A31 1.89707 0.00000 -0.00008 -0.00004 -0.00012 1.89695 A32 1.89461 -0.00001 -0.00008 -0.00002 -0.00010 1.89451 A33 1.92626 -0.00002 0.00010 -0.00014 -0.00004 1.92622 A34 1.93892 -0.00001 0.00001 -0.00016 -0.00015 1.93877 A35 1.91464 0.00001 0.00001 0.00001 0.00003 1.91467 A36 1.91391 0.00002 0.00005 0.00002 0.00007 1.91397 A37 1.88643 0.00000 -0.00015 0.00019 0.00004 1.88647 A38 1.88242 0.00000 -0.00003 0.00009 0.00006 1.88248 A39 1.95573 -0.00001 -0.00002 -0.00000 -0.00002 1.95571 A40 1.92386 -0.00000 -0.00007 0.00001 -0.00006 1.92380 A41 1.94452 -0.00001 0.00003 -0.00002 0.00001 1.94452 A42 1.92780 0.00001 0.00002 0.00004 0.00006 1.92786 A43 1.90551 0.00000 -0.00002 0.00000 -0.00001 1.90549 A44 1.88882 -0.00001 0.00008 -0.00009 -0.00001 1.88880 A45 1.87176 0.00000 -0.00004 0.00005 0.00002 1.87178 A46 1.91791 0.00002 0.00004 0.00001 0.00005 1.91796 A47 1.85812 -0.00003 0.00001 -0.00008 -0.00007 1.85805 A48 1.75955 0.00002 0.00001 0.00001 0.00002 1.75957 A49 1.89110 -0.00003 -0.00003 -0.00003 -0.00006 1.89104 A50 1.89812 0.00002 0.00005 0.00002 0.00006 1.89819 A51 2.16508 -0.00001 -0.00006 0.00002 -0.00004 2.16503 A52 1.85050 0.00003 0.00003 0.00007 0.00010 1.85060 A53 1.87908 -0.00001 -0.00007 -0.00002 -0.00009 1.87899 D1 -2.94042 -0.00003 0.00007 0.00020 0.00027 -2.94015 D2 0.99562 0.00004 0.00008 0.00045 0.00053 0.99615 D3 -0.95011 0.00000 -0.00006 0.00043 0.00037 -0.94974 D4 1.36293 -0.00002 -0.00182 -0.00017 -0.00199 1.36094 D5 -2.54585 -0.00002 -0.00187 -0.00007 -0.00194 -2.54780 D6 -0.55533 -0.00000 -0.00191 -0.00002 -0.00193 -0.55726 D7 2.14028 0.00000 0.00020 -0.00003 0.00017 2.14045 D8 0.01347 0.00000 0.00007 0.00015 0.00022 0.01369 D9 -2.06616 0.00000 0.00008 0.00013 0.00021 -2.06595 D10 1.44578 0.00001 0.00020 0.00035 0.00055 1.44633 D11 -2.85118 0.00000 0.00034 0.00027 0.00061 -2.85057 D12 -0.74097 0.00001 0.00037 0.00030 0.00067 -0.74029 D13 -2.91997 0.00004 0.00072 0.00013 0.00086 -2.91912 D14 1.38334 0.00002 0.00067 0.00013 0.00080 1.38414 D15 -0.55518 -0.00002 0.00063 0.00007 0.00070 -0.55448 D16 -0.51430 0.00000 -0.00005 0.00009 0.00004 -0.51426 D17 1.49285 -0.00000 0.00004 0.00004 0.00008 1.49293 D18 -2.65610 0.00000 0.00003 0.00010 0.00012 -2.65598 D19 1.59828 0.00000 -0.00000 0.00012 0.00012 1.59840 D20 -2.67776 -0.00000 0.00009 0.00007 0.00016 -2.67760 D21 -0.54352 0.00000 0.00007 0.00013 0.00020 -0.54332 D22 -2.52779 -0.00000 -0.00002 0.00010 0.00008 -2.52771 D23 -0.52064 -0.00000 0.00007 0.00005 0.00012 -0.52052 D24 1.61360 -0.00000 0.00005 0.00011 0.00016 1.61375 D25 0.27338 -0.00001 0.00047 -0.00013 0.00034 0.27371 D26 -1.88779 0.00000 0.00046 -0.00013 0.00032 -1.88747 D27 2.33688 0.00000 0.00047 -0.00011 0.00036 2.33725 D28 1.10433 -0.00000 0.00013 -0.00007 0.00006 1.10439 D29 -1.01397 0.00000 0.00019 -0.00007 0.00011 -1.01385 D30 -3.09240 -0.00000 0.00020 -0.00015 0.00005 -3.09235 D31 -3.11424 0.00000 0.00016 -0.00004 0.00012 -3.11413 D32 1.05065 0.00001 0.00021 -0.00004 0.00017 1.05082 D33 -1.02778 -0.00000 0.00022 -0.00012 0.00010 -1.02768 D34 -1.07514 -0.00000 0.00013 -0.00007 0.00006 -1.07508 D35 3.08975 0.00000 0.00019 -0.00007 0.00011 3.08986 D36 1.01131 -0.00000 0.00020 -0.00016 0.00005 1.01136 D37 2.60197 0.00000 -0.00022 -0.00009 -0.00032 2.60165 D38 0.54834 -0.00001 -0.00035 -0.00004 -0.00039 0.54795 D39 -1.49254 -0.00000 -0.00039 -0.00005 -0.00044 -1.49298 D40 0.56052 0.00000 -0.00029 -0.00012 -0.00041 0.56011 D41 -1.49310 -0.00001 -0.00041 -0.00007 -0.00048 -1.49359 D42 2.74920 -0.00000 -0.00045 -0.00008 -0.00053 2.74867 D43 -1.52041 0.00000 -0.00026 -0.00008 -0.00034 -1.52075 D44 2.70915 -0.00001 -0.00039 -0.00003 -0.00041 2.70874 D45 0.66827 -0.00000 -0.00043 -0.00003 -0.00046 0.66781 D46 1.63634 -0.00000 0.00042 -0.00002 0.00040 1.63674 D47 -2.51003 -0.00000 0.00055 0.00000 0.00055 -2.50947 D48 -0.48302 0.00000 0.00052 0.00003 0.00055 -0.48246 D49 -2.53771 0.00000 0.00049 -0.00008 0.00041 -2.53730 D50 -0.40089 -0.00000 0.00062 -0.00006 0.00056 -0.40032 D51 1.62613 0.00001 0.00059 -0.00003 0.00057 1.62669 D52 -0.48563 -0.00000 0.00045 -0.00006 0.00038 -0.48525 D53 1.65119 -0.00001 0.00058 -0.00004 0.00054 1.65173 D54 -2.60499 0.00000 0.00055 -0.00001 0.00054 -2.60445 D55 1.14696 0.00001 0.00012 0.00016 0.00028 1.14725 D56 -2.99471 -0.00001 0.00023 -0.00011 0.00011 -2.99459 D57 -0.94686 0.00001 0.00014 0.00011 0.00025 -0.94661 D58 -0.95470 -0.00000 0.00002 0.00011 0.00012 -0.95458 D59 1.18682 -0.00002 0.00012 -0.00017 -0.00005 1.18677 D60 -3.04852 -0.00000 0.00004 0.00005 0.00009 -3.04843 D61 -3.02810 0.00001 0.00009 0.00015 0.00025 -3.02785 D62 -0.88658 -0.00001 0.00020 -0.00012 0.00008 -0.88650 D63 1.16126 0.00001 0.00011 0.00010 0.00021 1.16148 D64 0.08345 0.00000 -0.00070 0.00012 -0.00058 0.08288 D65 2.27702 -0.00001 -0.00070 0.00012 -0.00058 2.27644 D66 -1.93125 -0.00002 -0.00078 0.00006 -0.00072 -1.93197 D67 -1.71038 0.00000 -0.00026 0.00021 -0.00005 -1.71044 D68 2.62348 0.00002 -0.00029 0.00029 -0.00000 2.62348 D69 0.25929 -0.00000 -0.00027 0.00020 -0.00008 0.25921 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005018 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-1.167547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877814 -8.349580 2.220746 2 8 0 1.854340 -7.290101 2.257444 3 8 0 2.556957 -9.780252 2.374230 4 8 0 4.009140 -7.900818 3.333431 5 8 0 7.437209 -6.968794 5.290603 6 6 0 6.317481 -5.413515 2.227032 7 6 0 6.977837 -5.262200 3.595669 8 6 0 6.514012 -6.506299 4.348615 9 6 0 6.377502 -7.544031 3.227007 10 6 0 5.244422 -8.547046 3.400746 11 8 0 6.201746 -6.811568 2.021934 12 6 0 4.949721 -4.750855 2.109777 13 1 0 6.959857 -5.029930 1.437375 14 1 0 8.058509 -5.314367 3.504457 15 1 0 6.726982 -4.346603 4.111207 16 1 0 5.548352 -6.335817 4.807882 17 1 0 7.317370 -8.087106 3.167634 18 1 0 5.321973 -9.318947 2.645067 19 1 0 5.358180 -9.019442 4.372425 20 8 0 3.797749 -8.211202 0.872702 21 1 0 4.434476 -7.514814 0.985838 22 1 0 5.040961 -3.673845 2.239472 23 1 0 4.257489 -5.140260 2.845466 24 1 0 4.519150 -4.939695 1.130961 25 15 0 7.524289 -6.317945 6.792512 26 8 0 8.772365 -6.810959 7.387719 27 8 0 6.261761 -7.062581 7.523890 28 8 0 7.157911 -4.885980 6.702000 29 1 0 5.525446 -6.467446 7.502159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473547 0.000000 3 O 1.474222 2.590012 0.000000 4 O 1.649047 2.484731 2.561479 0.000000 5 O 5.667334 6.361739 6.342428 4.055964 0.000000 6 C 4.522369 4.841707 5.764685 3.569205 3.613606 7 C 5.313428 5.670401 6.438081 3.980482 2.448733 8 C 4.598635 5.167193 5.502295 3.041326 1.397690 9 C 3.729516 4.632875 4.508268 2.397448 2.390043 10 C 2.651835 3.792059 3.130016 1.395730 3.297082 11 O 3.667906 4.380000 4.713989 2.777411 3.497898 12 C 4.154027 4.006365 5.575849 3.507747 4.607006 13 H 5.319477 5.643332 6.544371 4.532522 4.339865 14 H 6.140035 6.629501 7.175557 4.807948 2.512660 15 H 5.866325 5.986924 7.066169 4.541370 2.961635 16 H 4.228510 4.589240 5.170614 2.644317 2.049746 17 H 4.546993 5.595388 5.114466 3.317616 2.402495 18 H 2.663388 4.036205 2.816287 2.051454 4.122657 19 H 3.351217 4.443046 3.523985 2.037336 3.061138 20 O 1.637881 2.557886 2.501214 2.489219 5.857226 21 H 2.155234 2.885235 3.253448 2.416837 5.276888 22 H 5.151898 4.819978 6.593682 4.486502 5.089999 23 H 3.548734 3.277607 4.964211 2.814332 4.408271 24 H 3.938139 3.727545 5.369070 3.725484 5.471283 25 P 6.827761 7.325316 7.495544 5.179479 1.639182 26 O 7.988160 8.626029 8.519570 6.349280 2.491074 27 O 6.421122 6.871141 6.901471 4.830827 2.525479 28 O 7.099113 7.325418 7.990762 5.509198 2.531435 29 H 6.200460 6.454519 6.788392 4.661763 2.966002 6 7 8 9 10 6 C 0.000000 7 C 1.527132 0.000000 8 C 2.394559 1.526383 0.000000 9 C 2.354283 2.388110 1.534121 0.000000 10 C 3.513983 3.719266 2.583595 1.523185 0.000000 11 O 1.417748 2.340833 2.367307 1.421124 2.414431 12 C 1.524347 2.565658 3.246688 3.329954 4.020512 13 H 1.087816 2.170830 3.294504 3.140482 4.378088 14 H 2.161671 1.085768 2.125741 2.806094 4.287197 15 H 2.203658 1.080289 2.183118 3.335789 4.510705 16 H 2.846574 2.159986 1.082815 2.155559 2.638549 17 H 3.005428 2.877255 2.130505 1.087110 2.136118 18 H 4.051935 4.483606 3.497716 2.145488 1.083003 19 H 4.304146 4.164554 2.766297 2.127871 1.086397 20 O 4.001288 5.120949 4.729349 3.555699 2.932007 21 H 3.082487 4.284177 4.080421 2.966318 2.748327 22 H 2.157802 2.848443 3.826376 4.211877 5.013785 23 H 2.168109 2.824530 3.036019 3.227715 3.590064 24 H 2.158673 3.496274 4.097196 3.824846 4.323301 25 P 4.808117 3.410721 2.651183 3.940969 4.655186 26 O 5.883196 4.471983 3.798570 4.856366 5.599672 27 O 5.547903 4.380076 3.233490 4.325320 4.498770 28 O 4.583662 3.134209 2.928902 4.444080 5.288017 29 H 5.437375 4.338516 3.305089 4.490207 4.607092 11 12 13 14 15 11 O 0.000000 12 C 2.412844 0.000000 13 H 2.022542 2.137908 0.000000 14 H 2.808390 3.453583 2.358128 0.000000 15 H 3.273681 2.706990 2.769574 1.754331 0.000000 16 H 2.900823 3.185943 3.880464 3.007185 2.414849 17 H 2.045543 4.225564 3.530997 2.889778 3.902596 18 H 2.729330 4.614387 4.747299 4.925833 5.371016 19 H 3.333335 4.848427 5.205391 4.666125 4.876195 20 O 3.009803 3.851155 4.520872 5.785487 5.831247 21 H 2.165939 3.027901 3.571566 4.931432 5.006104 22 H 3.352618 1.088621 2.482838 3.660204 2.607424 23 H 2.692882 1.082618 3.049211 3.861649 2.886241 24 H 2.669994 1.085879 2.461520 4.277958 3.756081 25 P 4.975058 5.568858 5.536701 3.479062 3.422176 26 O 5.949767 6.834713 6.470227 4.222452 4.581721 27 O 5.508006 6.031430 6.454818 4.737130 4.386271 28 O 5.150259 5.097340 5.270316 3.349459 2.681201 29 H 5.532510 5.688227 6.395748 4.871100 4.176148 16 17 18 19 20 16 H 0.000000 17 H 2.981082 0.000000 18 H 3.691623 2.402523 0.000000 19 H 2.725368 2.481773 1.753505 0.000000 20 O 4.697588 4.203551 2.586819 3.916154 0.000000 21 H 4.151961 3.660441 2.606835 3.819177 0.950357 22 H 3.733667 5.051772 5.666625 5.764158 4.899107 23 H 2.635671 4.260348 4.316793 4.311748 3.678837 24 H 4.065484 4.678063 4.702647 5.277821 3.360042 25 P 2.800607 4.038872 5.572926 4.224563 7.246770 26 O 4.156390 4.642702 6.378711 5.062218 8.315824 27 O 2.900661 4.597927 5.456858 3.818048 7.185332 28 O 2.877566 4.771203 6.283356 5.074589 7.505232 29 H 2.697587 4.962096 5.635938 4.041768 7.069323 21 22 23 24 25 21 H 0.000000 22 H 4.085641 0.000000 23 H 3.021265 1.769585 0.000000 24 H 2.580594 1.761663 1.745916 0.000000 25 P 6.685575 5.821371 5.257195 6.556188 0.000000 26 O 7.765100 7.090085 6.618716 7.793490 1.468001 27 O 6.803647 6.395229 5.440595 6.957936 1.638100 28 O 6.855828 5.085755 4.832180 6.164611 1.480861 29 H 6.689517 5.977859 5.005389 6.628636 2.126340 26 27 28 29 26 O 0.000000 27 O 2.526854 0.000000 28 O 2.604269 2.493226 0.000000 29 H 3.267045 0.947004 2.409612 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.312034 0.825490 0.285352 2 8 0 3.657334 0.423251 1.660238 3 8 0 3.820546 2.059417 -0.340883 4 8 0 1.664356 0.797440 0.224303 5 8 0 -2.217463 0.165434 -0.767109 6 6 0 0.219622 -2.439751 -0.191107 7 6 0 -1.213953 -1.940835 -0.023543 8 6 0 -1.083978 -0.431205 -0.207849 9 6 0 0.084413 -0.314607 -1.195165 10 6 0 0.990247 0.893334 -0.994075 11 8 0 0.835251 -1.514864 -1.071786 12 6 0 1.010901 -2.533576 1.108395 13 1 0 0.242109 -3.409204 -0.684057 14 1 0 -1.844107 -2.318706 -0.822925 15 1 0 -1.669627 -2.206861 0.919121 16 1 0 -0.820304 0.045599 0.727898 17 1 0 -0.336544 -0.271448 -2.196535 18 1 0 1.686877 0.967928 -1.819931 19 1 0 0.369664 1.785017 -1.000116 20 8 0 3.612666 -0.397304 -0.762049 21 1 0 2.918547 -1.044460 -0.711386 22 1 0 0.555082 -3.263904 1.774687 23 1 0 1.060521 -1.575960 1.610961 24 1 0 2.031660 -2.846024 0.909498 25 15 0 -3.509875 0.575151 0.154152 26 8 0 -4.605148 0.875594 -0.775976 27 8 0 -2.982534 1.977072 0.817403 28 8 0 -3.612092 -0.392424 1.270529 29 1 0 -2.653086 1.779314 1.682950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7359192 0.2030342 0.1819856 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5692114200 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000064 -0.000018 -0.000044 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) = -1589.61352352 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023643 0.000027334 -0.000000230 2 8 0.000022920 -0.000014899 -0.000005328 3 8 -0.000004334 -0.000002363 -0.000024416 4 8 0.000011000 0.000004298 0.000004739 5 8 0.000003669 0.000008875 0.000008254 6 6 -0.000000402 -0.000026001 -0.000006075 7 6 0.000001550 0.000005416 0.000006327 8 6 -0.000004326 -0.000007477 -0.000006643 9 6 0.000001913 -0.000004568 -0.000005272 10 6 0.000002153 0.000009094 -0.000007614 11 8 -0.000010177 0.000004024 -0.000000367 12 6 0.000003910 0.000000227 0.000015860 13 1 0.000001537 0.000003423 -0.000001857 14 1 -0.000003307 -0.000000993 0.000000264 15 1 -0.000001678 0.000005122 0.000000719 16 1 0.000004515 0.000001947 0.000000037 17 1 -0.000000658 0.000000822 0.000000545 18 1 0.000007319 0.000000867 -0.000000433 19 1 0.000002245 0.000003147 0.000002389 20 8 -0.000004630 -0.000022691 0.000031917 21 1 -0.000004948 0.000005364 -0.000001347 22 1 -0.000003781 0.000001017 -0.000004514 23 1 0.000001246 -0.000000279 0.000000672 24 1 -0.000000871 0.000006478 -0.000009275 25 15 0.000011751 -0.000018897 0.000000506 26 8 -0.000015296 0.000005685 -0.000009165 27 8 0.000008254 0.000008489 0.000022207 28 8 0.000000056 0.000002419 0.000001647 29 1 -0.000005988 -0.000005879 -0.000013545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031917 RMS 0.000009703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037341 RMS 0.000007659 Search for a local minimum. Step number 38 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 37 38 DE= -1.49D-07 DEPred=-1.17D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.63D-03 DXMaxT set to 9.69D-01 ITU= 0 0 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00251 0.00357 0.00500 0.00509 Eigenvalues --- 0.00602 0.00771 0.00865 0.02387 0.03052 Eigenvalues --- 0.03246 0.03782 0.04326 0.04983 0.05082 Eigenvalues --- 0.05434 0.05519 0.05701 0.05974 0.06079 Eigenvalues --- 0.06194 0.06682 0.06835 0.07188 0.07616 Eigenvalues --- 0.08121 0.08515 0.12035 0.12306 0.14122 Eigenvalues --- 0.15527 0.15613 0.15877 0.16017 0.16230 Eigenvalues --- 0.16304 0.16637 0.17229 0.17721 0.18335 Eigenvalues --- 0.19422 0.20461 0.20904 0.21518 0.22820 Eigenvalues --- 0.23323 0.23629 0.23952 0.24423 0.25838 Eigenvalues --- 0.26005 0.26507 0.26951 0.28383 0.28755 Eigenvalues --- 0.31319 0.32553 0.33811 0.33863 0.34001 Eigenvalues --- 0.34300 0.34489 0.34784 0.34931 0.35071 Eigenvalues --- 0.35356 0.36382 0.38037 0.39523 0.40922 Eigenvalues --- 0.42885 0.46562 0.46736 0.47502 0.48709 Eigenvalues --- 0.49645 0.56446 0.60641 0.64593 0.98385 Eigenvalues --- 1.27882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.51656212D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50051 -0.49730 0.04905 -0.07360 0.02948 RFO-DIIS coefs: -0.01317 0.00502 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060363 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78460 -0.00003 -0.00000 -0.00002 -0.00002 2.78458 R2 2.78587 0.00000 0.00000 0.00000 0.00000 2.78588 R3 3.11625 0.00001 0.00001 0.00003 0.00003 3.11628 R4 3.09515 -0.00003 -0.00013 -0.00004 -0.00018 3.09497 R5 2.63755 0.00000 -0.00007 0.00005 -0.00002 2.63753 R6 2.64125 0.00001 0.00001 0.00001 0.00002 2.64127 R7 3.09761 -0.00000 -0.00002 0.00001 -0.00001 3.09760 R8 2.88586 0.00001 0.00002 -0.00001 0.00002 2.88588 R9 2.67916 -0.00001 0.00001 -0.00002 -0.00001 2.67914 R10 2.88060 0.00000 -0.00001 0.00002 0.00000 2.88060 R11 2.05567 0.00000 -0.00001 0.00001 0.00000 2.05568 R12 2.88445 -0.00000 -0.00001 0.00001 0.00000 2.88445 R13 2.05180 -0.00000 -0.00000 -0.00000 -0.00000 2.05180 R14 2.04145 0.00001 0.00001 0.00000 0.00001 2.04146 R15 2.89907 0.00000 0.00005 -0.00003 0.00002 2.89909 R16 2.04622 -0.00000 -0.00001 -0.00000 -0.00002 2.04621 R17 2.87840 -0.00001 -0.00004 0.00002 -0.00002 2.87838 R18 2.68554 -0.00000 -0.00007 0.00006 -0.00001 2.68552 R19 2.05434 -0.00000 -0.00002 0.00001 -0.00000 2.05434 R20 2.04658 0.00000 0.00001 -0.00001 -0.00000 2.04658 R21 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 R22 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R23 2.04585 -0.00000 -0.00001 -0.00000 -0.00001 2.04584 R24 2.05201 0.00001 -0.00001 0.00002 0.00001 2.05202 R25 1.79591 0.00000 0.00000 0.00001 0.00001 1.79592 R26 2.77412 -0.00002 0.00000 -0.00000 -0.00000 2.77412 R27 3.09556 0.00000 0.00002 -0.00001 0.00001 3.09557 R28 2.79842 0.00000 -0.00000 0.00000 0.00000 2.79842 R29 1.78958 0.00000 0.00001 0.00000 0.00001 1.78959 A1 2.14599 0.00000 -0.00006 0.00006 -0.00000 2.14599 A2 1.83800 0.00000 -0.00007 0.00007 0.00001 1.83801 A3 1.92822 0.00001 0.00004 -0.00004 -0.00000 1.92822 A4 1.92108 0.00004 -0.00011 0.00021 0.00010 1.92118 A5 1.86494 -0.00003 0.00010 -0.00019 -0.00010 1.86485 A6 1.71835 -0.00003 0.00013 -0.00013 -0.00000 1.71835 A7 2.11032 0.00001 -0.00003 0.00007 0.00004 2.11036 A8 2.11908 0.00000 -0.00001 -0.00000 -0.00002 2.11906 A9 1.83657 0.00000 0.00002 0.00000 0.00002 1.83659 A10 1.99749 -0.00001 0.00000 -0.00005 -0.00005 1.99744 A11 1.93937 0.00000 0.00002 -0.00001 0.00000 1.93937 A12 1.92229 0.00000 -0.00000 0.00005 0.00005 1.92234 A13 1.86598 -0.00000 -0.00002 0.00004 0.00001 1.86599 A14 1.89730 0.00000 -0.00001 -0.00002 -0.00003 1.89726 A15 1.80280 -0.00000 0.00002 -0.00000 0.00002 1.80282 A16 1.92873 0.00000 0.00003 -0.00001 0.00001 1.92874 A17 1.99463 -0.00000 -0.00000 -0.00001 -0.00001 1.99462 A18 1.88045 -0.00000 0.00000 -0.00001 -0.00000 1.88044 A19 1.96583 0.00000 -0.00004 0.00001 -0.00003 1.96580 A20 1.88802 0.00000 -0.00001 0.00002 0.00001 1.88803 A21 1.98389 -0.00000 -0.00001 -0.00002 -0.00002 1.98387 A22 1.90464 0.00001 0.00006 -0.00001 0.00005 1.90469 A23 1.93403 -0.00000 -0.00006 0.00003 -0.00004 1.93399 A24 1.79028 -0.00000 0.00004 0.00000 0.00004 1.79033 A25 1.93039 -0.00000 -0.00005 0.00000 -0.00005 1.93034 A26 1.91478 0.00000 0.00003 -0.00001 0.00003 1.91480 A27 2.01333 -0.00000 -0.00004 -0.00004 -0.00008 2.01325 A28 1.85701 0.00000 0.00006 -0.00004 0.00002 1.85703 A29 1.87645 -0.00000 0.00006 -0.00001 0.00005 1.87650 A30 1.92210 -0.00001 0.00005 -0.00001 0.00004 1.92214 A31 1.89695 0.00000 -0.00005 0.00005 -0.00001 1.89694 A32 1.89451 0.00000 -0.00007 0.00006 -0.00001 1.89450 A33 1.92622 -0.00002 0.00002 -0.00002 0.00000 1.92622 A34 1.93877 0.00001 -0.00004 0.00008 0.00004 1.93881 A35 1.91467 0.00001 -0.00001 0.00001 0.00000 1.91467 A36 1.91397 -0.00000 0.00005 -0.00004 0.00001 1.91398 A37 1.88647 0.00000 -0.00004 -0.00003 -0.00007 1.88640 A38 1.88248 0.00000 0.00002 -0.00001 0.00001 1.88249 A39 1.95571 -0.00000 -0.00001 0.00002 0.00001 1.95573 A40 1.92380 0.00001 -0.00005 0.00002 -0.00003 1.92377 A41 1.94452 -0.00000 0.00001 0.00002 0.00002 1.94455 A42 1.92786 0.00000 0.00003 -0.00001 0.00003 1.92789 A43 1.90549 -0.00000 -0.00001 0.00001 0.00000 1.90550 A44 1.88880 -0.00001 0.00003 -0.00007 -0.00003 1.88877 A45 1.87178 0.00000 -0.00002 0.00003 0.00001 1.87179 A46 1.91796 -0.00000 0.00006 -0.00003 0.00003 1.91799 A47 1.85805 -0.00000 -0.00005 0.00008 0.00002 1.85807 A48 1.75957 0.00002 0.00001 0.00002 0.00004 1.75961 A49 1.89104 -0.00001 -0.00005 0.00003 -0.00002 1.89102 A50 1.89819 -0.00000 0.00005 -0.00007 -0.00001 1.89817 A51 2.16503 -0.00000 -0.00005 0.00003 -0.00002 2.16502 A52 1.85060 -0.00000 0.00009 -0.00009 0.00000 1.85060 A53 1.87899 0.00000 -0.00005 0.00001 -0.00003 1.87896 D1 -2.94015 0.00002 0.00027 0.00033 0.00061 -2.93955 D2 0.99615 -0.00001 0.00048 0.00005 0.00053 0.99668 D3 -0.94974 0.00002 0.00035 0.00026 0.00061 -0.94913 D4 1.36094 -0.00000 -0.00084 -0.00012 -0.00097 1.35998 D5 -2.54780 -0.00002 -0.00080 -0.00025 -0.00105 -2.54885 D6 -0.55726 0.00001 -0.00084 -0.00013 -0.00097 -0.55823 D7 2.14045 -0.00001 -0.00009 -0.00016 -0.00025 2.14020 D8 0.01369 0.00000 -0.00015 -0.00015 -0.00029 0.01340 D9 -2.06595 -0.00001 -0.00013 -0.00019 -0.00033 -2.06628 D10 1.44633 0.00000 0.00024 -0.00002 0.00023 1.44655 D11 -2.85057 0.00000 0.00032 -0.00003 0.00030 -2.85027 D12 -0.74029 0.00000 0.00036 -0.00003 0.00033 -0.73996 D13 -2.91912 0.00001 0.00064 0.00007 0.00071 -2.91841 D14 1.38414 0.00000 0.00059 0.00010 0.00070 1.38484 D15 -0.55448 0.00000 0.00050 0.00018 0.00069 -0.55380 D16 -0.51426 0.00000 0.00002 0.00006 0.00008 -0.51418 D17 1.49293 -0.00000 0.00005 0.00004 0.00009 1.49302 D18 -2.65598 -0.00000 0.00006 0.00005 0.00011 -2.65587 D19 1.59840 0.00000 0.00004 0.00009 0.00013 1.59853 D20 -2.67760 0.00000 0.00006 0.00008 0.00014 -2.67746 D21 -0.54332 0.00000 0.00007 0.00009 0.00016 -0.54317 D22 -2.52771 -0.00000 0.00003 0.00002 0.00005 -2.52766 D23 -0.52052 -0.00000 0.00006 0.00001 0.00006 -0.52046 D24 1.61375 -0.00000 0.00007 0.00001 0.00008 1.61383 D25 0.27371 -0.00000 0.00021 -0.00015 0.00007 0.27378 D26 -1.88747 0.00000 0.00020 -0.00012 0.00008 -1.88739 D27 2.33725 -0.00000 0.00023 -0.00015 0.00009 2.33733 D28 1.10439 -0.00000 0.00007 -0.00024 -0.00016 1.10423 D29 -1.01385 -0.00000 0.00011 -0.00027 -0.00016 -1.01401 D30 -3.09235 -0.00000 0.00011 -0.00031 -0.00020 -3.09256 D31 -3.11413 0.00000 0.00010 -0.00023 -0.00013 -3.11426 D32 1.05082 -0.00000 0.00013 -0.00026 -0.00013 1.05069 D33 -1.02768 -0.00000 0.00013 -0.00030 -0.00018 -1.02786 D34 -1.07508 0.00000 0.00006 -0.00017 -0.00011 -1.07519 D35 3.08986 0.00000 0.00009 -0.00020 -0.00011 3.08975 D36 1.01136 -0.00000 0.00009 -0.00024 -0.00015 1.01121 D37 2.60165 0.00000 -0.00015 0.00004 -0.00011 2.60154 D38 0.54795 -0.00000 -0.00024 0.00006 -0.00018 0.54777 D39 -1.49298 -0.00000 -0.00028 0.00006 -0.00022 -1.49319 D40 0.56011 0.00000 -0.00019 0.00006 -0.00013 0.55998 D41 -1.49359 -0.00000 -0.00028 0.00008 -0.00021 -1.49379 D42 2.74867 -0.00000 -0.00032 0.00008 -0.00024 2.74843 D43 -1.52075 0.00000 -0.00016 0.00003 -0.00013 -1.52088 D44 2.70874 -0.00000 -0.00025 0.00005 -0.00020 2.70853 D45 0.66781 -0.00000 -0.00029 0.00006 -0.00023 0.66757 D46 1.63674 0.00000 0.00023 -0.00005 0.00019 1.63692 D47 -2.50947 -0.00000 0.00031 -0.00011 0.00020 -2.50928 D48 -0.48246 0.00000 0.00029 -0.00007 0.00022 -0.48225 D49 -2.53730 0.00000 0.00028 -0.00007 0.00021 -2.53709 D50 -0.40032 -0.00000 0.00035 -0.00013 0.00022 -0.40010 D51 1.62669 0.00000 0.00033 -0.00009 0.00024 1.62693 D52 -0.48525 0.00000 0.00025 -0.00007 0.00019 -0.48506 D53 1.65173 -0.00000 0.00033 -0.00013 0.00020 1.65193 D54 -2.60445 -0.00000 0.00031 -0.00009 0.00022 -2.60423 D55 1.14725 0.00000 0.00011 0.00005 0.00016 1.14741 D56 -2.99459 -0.00000 0.00011 0.00011 0.00022 -2.99437 D57 -0.94661 0.00000 0.00013 0.00006 0.00020 -0.94642 D58 -0.95458 0.00000 0.00003 0.00014 0.00017 -0.95441 D59 1.18677 0.00000 0.00002 0.00020 0.00023 1.18699 D60 -3.04843 0.00000 0.00005 0.00016 0.00020 -3.04823 D61 -3.02785 0.00000 0.00012 0.00004 0.00016 -3.02769 D62 -0.88650 0.00000 0.00012 0.00010 0.00022 -0.88628 D63 1.16148 0.00000 0.00014 0.00006 0.00020 1.16167 D64 0.08288 0.00000 -0.00037 0.00018 -0.00018 0.08269 D65 2.27644 -0.00000 -0.00035 0.00010 -0.00025 2.27620 D66 -1.93197 0.00000 -0.00043 0.00019 -0.00024 -1.93221 D67 -1.71044 0.00001 -0.00014 0.00026 0.00012 -1.71031 D68 2.62348 0.00001 -0.00010 0.00019 0.00009 2.62356 D69 0.25921 0.00001 -0.00016 0.00027 0.00012 0.25933 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003328 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-3.725188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877838 -8.349161 2.220610 2 8 0 1.854925 -7.289127 2.256526 3 8 0 2.556145 -9.779611 2.374431 4 8 0 4.009071 -7.900521 3.333466 5 8 0 7.437412 -6.968572 5.290562 6 6 0 6.317433 -5.413611 2.226930 7 6 0 6.977733 -5.262110 3.595584 8 6 0 6.514078 -6.506223 4.348618 9 6 0 6.377464 -7.544042 3.227086 10 6 0 5.244264 -8.546869 3.401011 11 8 0 6.201795 -6.811682 2.021945 12 6 0 4.949663 -4.750983 2.109606 13 1 0 6.959797 -5.030032 1.437257 14 1 0 8.058414 -5.314114 3.504419 15 1 0 6.726700 -4.346521 4.111060 16 1 0 5.548491 -6.335732 4.808011 17 1 0 7.317249 -8.087262 3.167737 18 1 0 5.321791 -9.319005 2.645570 19 1 0 5.357950 -9.018970 4.372847 20 8 0 3.798219 -8.211864 0.872873 21 1 0 4.434731 -7.515199 0.985559 22 1 0 5.040897 -3.673977 2.239361 23 1 0 4.257373 -5.140421 2.845215 24 1 0 4.519159 -4.939739 1.130738 25 15 0 7.524314 -6.317830 6.792522 26 8 0 8.772998 -6.809760 7.387351 27 8 0 6.262669 -7.063669 7.524208 28 8 0 7.156627 -4.886184 6.702255 29 1 0 5.525799 -6.469207 7.502643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473537 0.000000 3 O 1.474224 2.590005 0.000000 4 O 1.649065 2.484743 2.561586 0.000000 5 O 5.667481 6.361783 6.342911 4.056140 0.000000 6 C 4.521980 4.840703 5.764633 3.568988 3.613598 7 C 5.313151 5.669658 6.438126 3.980310 2.448727 8 C 4.598595 5.166962 5.502519 3.041325 1.397702 9 C 3.729423 4.632529 4.508577 2.397432 2.390102 10 C 2.651869 3.792015 3.130416 1.395718 3.297168 11 O 3.667696 4.379299 4.714192 2.777354 3.497888 12 C 4.153512 4.005142 5.575497 3.507440 4.607068 13 H 5.319083 5.642200 6.544382 4.532339 4.339817 14 H 6.139873 6.628815 7.175828 4.807900 2.512604 15 H 5.865890 5.986018 7.065966 4.541044 2.961670 16 H 4.228584 4.589277 5.170759 2.644364 2.049723 17 H 4.546868 5.595025 5.114830 3.317586 2.402559 18 H 2.663475 4.036202 2.816819 2.051471 4.122665 19 H 3.351377 4.443237 3.524536 2.037331 3.061126 20 O 1.637787 2.557799 2.501051 2.489158 5.857087 21 H 2.155170 2.884764 3.253554 2.417090 5.277114 22 H 5.151360 4.818715 6.593254 4.486134 5.089937 23 H 3.548135 3.276469 4.963658 2.813929 4.408458 24 H 3.937755 3.726280 5.368851 3.725376 5.471425 25 P 6.827769 7.325343 7.495743 5.179471 1.639178 26 O 7.988609 8.626406 8.520483 6.349704 2.491092 27 O 6.421660 6.872227 6.901801 4.831288 2.525518 28 O 7.098266 7.324389 7.990001 5.508364 2.531414 29 H 6.200468 6.455179 6.787944 4.661670 2.965963 6 7 8 9 10 6 C 0.000000 7 C 1.527141 0.000000 8 C 2.394583 1.526385 0.000000 9 C 2.354283 2.388163 1.534134 0.000000 10 C 3.513895 3.719195 2.583529 1.523173 0.000000 11 O 1.417742 2.340853 2.367326 1.421118 2.414449 12 C 1.524347 2.565628 3.246758 3.329948 4.020357 13 H 1.087818 2.170842 3.294515 3.140516 4.378073 14 H 2.161687 1.085766 2.125740 2.806258 4.287288 15 H 2.203662 1.080295 2.183107 3.335793 4.510511 16 H 2.846675 2.159948 1.082806 2.155582 2.638433 17 H 3.005521 2.877465 2.130551 1.087109 2.136100 18 H 4.051995 4.483644 3.497666 2.145484 1.083003 19 H 4.303972 4.164352 2.766065 2.127814 1.086402 20 O 4.001266 5.120890 4.729261 3.555392 2.931681 21 H 3.082570 4.284331 4.080672 2.966393 2.748471 22 H 2.157782 2.848305 3.826336 4.211818 5.013568 23 H 2.168122 2.824574 3.036174 3.227694 3.589812 24 H 2.158699 3.496280 4.097356 3.824966 4.323344 25 P 4.808202 3.410823 2.651176 3.940964 4.655061 26 O 5.882939 4.471654 3.798519 4.856496 5.600037 27 O 5.548589 4.380755 3.233933 4.325413 4.498642 28 O 4.583771 3.134442 2.928652 4.443884 5.287339 29 H 5.438209 4.339390 3.305441 4.490100 4.606444 11 12 13 14 15 11 O 0.000000 12 C 2.412881 0.000000 13 H 2.022548 2.137886 0.000000 14 H 2.808465 3.453542 2.358139 0.000000 15 H 3.273675 2.706893 2.769611 1.754341 0.000000 16 H 2.900948 3.186129 3.880544 3.007120 2.414721 17 H 2.045528 4.225620 3.531145 2.890161 3.902788 18 H 2.729466 4.614387 4.747460 4.926041 5.370943 19 H 3.333307 4.848162 5.205308 4.666115 4.875838 20 O 3.009660 3.851368 4.520858 5.785435 5.831187 21 H 2.165997 3.028123 3.571560 4.931583 5.006236 22 H 3.352632 1.088623 2.482827 3.660031 2.607202 23 H 2.692891 1.082612 3.049201 3.861687 2.886211 24 H 2.670147 1.085884 2.461467 4.277949 3.755990 25 P 4.975073 5.568980 5.536783 3.479128 3.422351 26 O 5.949678 6.834548 6.469833 4.221936 4.581371 27 O 5.508366 6.032447 6.455434 4.737546 4.387231 28 O 5.150199 5.097195 5.270639 3.350000 2.681486 29 H 5.532840 5.689383 6.396600 4.871774 4.177415 16 17 18 19 20 16 H 0.000000 17 H 2.981084 0.000000 18 H 3.691539 2.402437 0.000000 19 H 2.724966 2.481778 1.753515 0.000000 20 O 4.697727 4.203034 2.586405 3.915865 0.000000 21 H 4.152438 3.660337 2.606958 3.819343 0.950362 22 H 3.733705 5.051806 5.666591 5.763787 4.899383 23 H 2.635967 4.260368 4.316644 4.311389 3.678957 24 H 4.065791 4.678202 4.702862 5.277781 3.360514 25 P 2.800443 4.038915 5.572735 4.224230 7.246613 26 O 4.156338 4.642882 6.378999 5.062647 8.315813 27 O 2.901321 4.597686 5.456455 3.817433 7.185549 28 O 2.876708 4.771322 6.282771 5.073588 7.504715 29 H 2.698031 4.961734 5.635080 4.040432 7.069317 21 22 23 24 25 21 H 0.000000 22 H 4.085883 0.000000 23 H 3.021481 1.769583 0.000000 24 H 2.580930 1.761649 1.745920 0.000000 25 P 6.685809 5.821391 5.257416 6.556363 0.000000 26 O 7.765381 7.089676 6.618803 7.793416 1.468001 27 O 6.804349 6.396275 5.441788 6.958977 1.638105 28 O 6.855731 5.085586 4.831880 6.164487 1.480862 29 H 6.690061 5.979179 5.006617 6.629764 2.126323 26 27 28 29 26 O 0.000000 27 O 2.526846 0.000000 28 O 2.604257 2.493232 0.000000 29 H 3.267043 0.947009 2.409602 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311978 0.825425 0.285390 2 8 0 3.657363 0.422188 1.659952 3 8 0 3.820643 2.059687 -0.340063 4 8 0 1.664277 0.797489 0.224438 5 8 0 -2.217632 0.165122 -0.767110 6 6 0 0.219932 -2.439612 -0.191150 7 6 0 -1.213697 -1.940888 -0.023400 8 6 0 -1.083994 -0.431249 -0.207846 9 6 0 0.084403 -0.314464 -1.195153 10 6 0 0.990060 0.893559 -0.993853 11 8 0 0.835340 -1.514663 -1.071907 12 6 0 1.011317 -2.533363 1.108295 13 1 0 0.242489 -3.409079 -0.684073 14 1 0 -1.843935 -2.318917 -0.822639 15 1 0 -1.669167 -2.206889 0.919377 16 1 0 -0.820463 0.045646 0.727884 17 1 0 -0.336506 -0.271214 -2.196538 18 1 0 1.686578 0.968496 -1.819772 19 1 0 0.369273 1.785109 -0.999610 20 8 0 3.612459 -0.396563 -0.762849 21 1 0 2.918761 -1.044163 -0.711998 22 1 0 0.555526 -3.263659 1.774644 23 1 0 1.060992 -1.575735 1.610818 24 1 0 2.032059 -2.845866 0.909367 25 15 0 -3.509935 0.574951 0.154246 26 8 0 -4.605694 0.874080 -0.775733 27 8 0 -2.983120 1.977687 0.816201 28 8 0 -3.611281 -0.391782 1.271433 29 1 0 -2.653197 1.780749 1.681760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7359854 0.2030313 0.1819857 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5799003362 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000002 -0.000012 -0.000027 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) = -1589.61352356 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 15 -0.000032277 0.000000660 0.000010726 2 8 0.000011669 0.000000469 0.000007333 3 8 -0.000000739 0.000003863 -0.000005222 4 8 -0.000006926 -0.000003157 0.000006602 5 8 0.000002060 0.000005697 0.000000193 6 6 -0.000002939 -0.000013169 -0.000000003 7 6 0.000004703 -0.000000991 0.000005484 8 6 -0.000005549 -0.000000847 -0.000004092 9 6 0.000010157 0.000004838 0.000001252 10 6 0.000005419 -0.000001469 -0.000002325 11 8 -0.000008839 0.000006471 -0.000003253 12 6 0.000002187 0.000003204 0.000008784 13 1 0.000004128 -0.000000993 -0.000000382 14 1 -0.000000899 -0.000001060 -0.000001435 15 1 -0.000000709 0.000001961 -0.000000599 16 1 -0.000002068 0.000000369 -0.000003664 17 1 0.000001198 0.000003679 0.000003168 18 1 0.000002148 0.000001941 -0.000000709 19 1 -0.000001496 -0.000000253 0.000000195 20 8 0.000027652 -0.000006125 -0.000013212 21 1 -0.000008062 -0.000000600 -0.000001917 22 1 -0.000003357 0.000000253 -0.000004045 23 1 -0.000000165 -0.000002181 0.000001391 24 1 -0.000000034 0.000002810 -0.000005331 25 15 0.000015147 -0.000006717 0.000005039 26 8 -0.000014259 -0.000001146 -0.000007907 27 8 0.000006731 0.000010701 0.000017049 28 8 -0.000000301 0.000000333 0.000000357 29 1 -0.000004577 -0.000008543 -0.000013474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032277 RMS 0.000007343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022896 RMS 0.000004528 Search for a local minimum. Step number 39 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.37D-08 DEPred=-3.73D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.76D-03 DXMaxT set to 9.69D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00248 0.00360 0.00417 0.00551 Eigenvalues --- 0.00609 0.00698 0.00855 0.02168 0.03072 Eigenvalues --- 0.03229 0.03802 0.04324 0.04983 0.05091 Eigenvalues --- 0.05446 0.05516 0.05652 0.05994 0.06090 Eigenvalues --- 0.06295 0.06699 0.06848 0.07255 0.07637 Eigenvalues --- 0.08166 0.08526 0.12085 0.12272 0.14158 Eigenvalues --- 0.15548 0.15608 0.15872 0.16011 0.16245 Eigenvalues --- 0.16463 0.16654 0.17219 0.17923 0.18410 Eigenvalues --- 0.19830 0.20630 0.21023 0.21542 0.21908 Eigenvalues --- 0.23305 0.23531 0.23959 0.24295 0.25851 Eigenvalues --- 0.25918 0.26526 0.26792 0.27960 0.28935 Eigenvalues --- 0.31641 0.32568 0.33775 0.33881 0.34003 Eigenvalues --- 0.34300 0.34541 0.34652 0.34923 0.35153 Eigenvalues --- 0.35341 0.36363 0.37820 0.38686 0.40772 Eigenvalues --- 0.44113 0.46605 0.47164 0.48150 0.50166 Eigenvalues --- 0.52948 0.57048 0.60779 0.64667 0.97282 Eigenvalues --- 1.28215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.31891795D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23890 -0.01390 -0.22500 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037043 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78458 -0.00001 -0.00001 -0.00001 -0.00002 2.78456 R2 2.78588 -0.00000 -0.00000 0.00000 -0.00000 2.78588 R3 3.11628 0.00000 0.00001 0.00001 0.00002 3.11630 R4 3.09497 0.00002 -0.00010 0.00003 -0.00006 3.09491 R5 2.63753 0.00001 -0.00004 0.00003 -0.00000 2.63752 R6 2.64127 0.00000 0.00002 0.00001 0.00003 2.64130 R7 3.09760 -0.00000 -0.00001 0.00001 -0.00000 3.09759 R8 2.88588 0.00000 0.00002 0.00001 0.00002 2.88590 R9 2.67914 -0.00001 -0.00001 -0.00002 -0.00003 2.67912 R10 2.88060 0.00000 -0.00000 0.00001 0.00001 2.88060 R11 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 R12 2.88445 -0.00000 -0.00000 -0.00000 -0.00000 2.88445 R13 2.05180 -0.00000 -0.00000 0.00000 0.00000 2.05180 R14 2.04146 0.00000 0.00001 -0.00000 0.00000 2.04147 R15 2.89909 -0.00000 0.00002 -0.00003 -0.00001 2.89908 R16 2.04621 0.00000 -0.00001 0.00000 -0.00000 2.04620 R17 2.87838 0.00001 -0.00002 0.00003 0.00001 2.87838 R18 2.68552 0.00000 -0.00003 0.00002 -0.00002 2.68551 R19 2.05434 -0.00000 -0.00001 0.00000 -0.00000 2.05434 R20 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R21 2.05300 0.00000 0.00001 0.00000 0.00001 2.05301 R22 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R23 2.04584 0.00000 -0.00000 0.00001 0.00000 2.04584 R24 2.05202 0.00000 0.00001 0.00001 0.00002 2.05204 R25 1.79592 -0.00001 -0.00000 -0.00000 -0.00000 1.79592 R26 2.77412 -0.00001 -0.00000 -0.00001 -0.00001 2.77411 R27 3.09557 -0.00000 0.00001 -0.00001 0.00000 3.09557 R28 2.79842 0.00000 0.00000 -0.00000 -0.00000 2.79842 R29 1.78959 -0.00000 0.00000 0.00000 0.00000 1.78959 A1 2.14599 0.00000 -0.00001 0.00003 0.00002 2.14601 A2 1.83801 -0.00001 -0.00003 -0.00005 -0.00008 1.83792 A3 1.92822 0.00001 0.00001 0.00003 0.00004 1.92826 A4 1.92118 0.00001 0.00000 0.00005 0.00006 1.92123 A5 1.86485 -0.00001 -0.00000 -0.00002 -0.00002 1.86482 A6 1.71835 -0.00001 0.00005 -0.00006 -0.00001 1.71834 A7 2.11036 0.00001 -0.00000 0.00006 0.00006 2.11042 A8 2.11906 0.00001 -0.00001 0.00001 -0.00000 2.11906 A9 1.83659 0.00000 0.00001 0.00002 0.00003 1.83662 A10 1.99744 -0.00000 -0.00002 -0.00001 -0.00003 1.99741 A11 1.93937 -0.00000 0.00001 -0.00002 -0.00001 1.93936 A12 1.92234 0.00000 0.00003 0.00000 0.00003 1.92237 A13 1.86599 -0.00000 -0.00001 0.00001 -0.00000 1.86599 A14 1.89726 0.00000 -0.00002 0.00001 -0.00000 1.89726 A15 1.80282 -0.00000 0.00001 -0.00000 0.00001 1.80283 A16 1.92874 -0.00000 0.00002 -0.00001 0.00001 1.92875 A17 1.99462 -0.00000 -0.00000 -0.00001 -0.00001 1.99461 A18 1.88044 0.00000 -0.00000 0.00001 0.00000 1.88045 A19 1.96580 0.00000 -0.00002 0.00000 -0.00002 1.96578 A20 1.88803 0.00000 0.00000 0.00001 0.00001 1.88804 A21 1.98387 -0.00000 -0.00001 -0.00000 -0.00001 1.98386 A22 1.90469 -0.00000 0.00002 -0.00003 -0.00001 1.90468 A23 1.93399 0.00000 -0.00002 0.00004 0.00002 1.93401 A24 1.79033 0.00000 0.00002 -0.00001 0.00000 1.79033 A25 1.93034 -0.00000 -0.00002 0.00002 -0.00001 1.93034 A26 1.91480 -0.00000 0.00002 -0.00001 0.00000 1.91481 A27 2.01325 0.00000 -0.00005 -0.00001 -0.00005 2.01320 A28 1.85703 0.00000 0.00003 -0.00001 0.00002 1.85705 A29 1.87650 -0.00000 0.00004 -0.00002 0.00002 1.87652 A30 1.92214 -0.00000 0.00003 -0.00004 -0.00001 1.92213 A31 1.89694 0.00000 -0.00003 0.00004 0.00001 1.89696 A32 1.89450 0.00000 -0.00002 0.00003 0.00001 1.89451 A33 1.92622 -0.00001 -0.00001 -0.00003 -0.00004 1.92618 A34 1.93881 0.00000 -0.00002 0.00004 0.00002 1.93883 A35 1.91467 0.00000 0.00001 0.00002 0.00002 1.91470 A36 1.91398 -0.00000 0.00002 -0.00004 -0.00003 1.91396 A37 1.88640 0.00001 -0.00001 0.00002 0.00002 1.88642 A38 1.88249 -0.00000 0.00002 -0.00001 0.00001 1.88250 A39 1.95573 -0.00000 -0.00000 -0.00000 -0.00000 1.95572 A40 1.92377 0.00001 -0.00002 0.00002 -0.00000 1.92376 A41 1.94455 -0.00000 0.00001 0.00000 0.00001 1.94456 A42 1.92789 -0.00000 0.00002 -0.00001 0.00001 1.92790 A43 1.90550 -0.00000 -0.00000 0.00001 0.00001 1.90550 A44 1.88877 -0.00000 -0.00001 -0.00004 -0.00005 1.88872 A45 1.87179 0.00000 0.00001 0.00002 0.00002 1.87181 A46 1.91799 -0.00000 0.00002 0.00000 0.00002 1.91801 A47 1.85807 -0.00000 -0.00001 0.00002 0.00001 1.85808 A48 1.75961 0.00000 0.00001 0.00001 0.00003 1.75963 A49 1.89102 -0.00000 -0.00002 -0.00002 -0.00004 1.89098 A50 1.89817 -0.00000 0.00001 -0.00004 -0.00003 1.89814 A51 2.16502 0.00000 -0.00001 0.00003 0.00002 2.16503 A52 1.85060 0.00000 0.00002 0.00000 0.00002 1.85063 A53 1.87896 0.00000 -0.00003 0.00004 0.00001 1.87897 D1 -2.93955 0.00001 0.00021 0.00012 0.00032 -2.93923 D2 0.99668 0.00000 0.00025 0.00008 0.00032 0.99700 D3 -0.94913 0.00001 0.00023 0.00011 0.00034 -0.94880 D4 1.35998 -0.00001 -0.00068 -0.00005 -0.00073 1.35925 D5 -2.54885 -0.00000 -0.00069 0.00000 -0.00069 -2.54954 D6 -0.55823 0.00000 -0.00067 0.00003 -0.00064 -0.55887 D7 2.14020 -0.00000 -0.00002 -0.00002 -0.00004 2.14016 D8 0.01340 0.00000 -0.00002 0.00003 0.00001 0.01340 D9 -2.06628 -0.00000 -0.00003 -0.00000 -0.00003 -2.06631 D10 1.44655 -0.00000 0.00018 -0.00003 0.00015 1.44670 D11 -2.85027 -0.00000 0.00021 -0.00007 0.00014 -2.85013 D12 -0.73996 -0.00000 0.00023 -0.00008 0.00015 -0.73981 D13 -2.91841 -0.00000 0.00036 0.00007 0.00043 -2.91798 D14 1.38484 0.00000 0.00035 0.00010 0.00045 1.38528 D15 -0.55380 -0.00000 0.00032 0.00010 0.00042 -0.55337 D16 -0.51418 -0.00000 0.00003 0.00007 0.00010 -0.51407 D17 1.49302 -0.00000 0.00004 0.00008 0.00012 1.49314 D18 -2.65587 -0.00000 0.00005 0.00008 0.00013 -2.65574 D19 1.59853 0.00000 0.00006 0.00008 0.00014 1.59866 D20 -2.67746 -0.00000 0.00007 0.00008 0.00015 -2.67731 D21 -0.54317 -0.00000 0.00008 0.00008 0.00016 -0.54300 D22 -2.52766 0.00000 0.00003 0.00007 0.00010 -2.52756 D23 -0.52046 0.00000 0.00004 0.00007 0.00011 -0.52035 D24 1.61383 0.00000 0.00005 0.00007 0.00012 1.61396 D25 0.27378 -0.00000 0.00009 -0.00019 -0.00010 0.27368 D26 -1.88739 -0.00000 0.00009 -0.00018 -0.00009 -1.88748 D27 2.33733 -0.00000 0.00010 -0.00020 -0.00010 2.33724 D28 1.10423 0.00000 -0.00002 -0.00006 -0.00008 1.10415 D29 -1.01401 -0.00000 -0.00001 -0.00009 -0.00010 -1.01411 D30 -3.09256 -0.00000 -0.00004 -0.00010 -0.00014 -3.09270 D31 -3.11426 0.00000 -0.00001 -0.00004 -0.00005 -3.11431 D32 1.05069 -0.00000 0.00001 -0.00007 -0.00007 1.05062 D33 -1.02786 -0.00000 -0.00002 -0.00009 -0.00011 -1.02797 D34 -1.07519 0.00000 -0.00001 -0.00003 -0.00004 -1.07523 D35 3.08975 -0.00000 0.00000 -0.00006 -0.00006 3.08970 D36 1.01121 -0.00000 -0.00003 -0.00007 -0.00010 1.01111 D37 2.60154 -0.00000 -0.00010 0.00000 -0.00010 2.60144 D38 0.54777 0.00000 -0.00013 0.00005 -0.00008 0.54769 D39 -1.49319 0.00000 -0.00015 0.00006 -0.00009 -1.49328 D40 0.55998 -0.00000 -0.00012 0.00001 -0.00012 0.55986 D41 -1.49379 0.00000 -0.00016 0.00006 -0.00010 -1.49389 D42 2.74843 0.00000 -0.00018 0.00007 -0.00010 2.74833 D43 -1.52088 -0.00000 -0.00011 -0.00001 -0.00012 -1.52100 D44 2.70853 -0.00000 -0.00014 0.00004 -0.00010 2.70843 D45 0.66757 0.00000 -0.00016 0.00005 -0.00011 0.66747 D46 1.63692 0.00000 0.00013 -0.00007 0.00006 1.63698 D47 -2.50928 -0.00000 0.00017 -0.00014 0.00003 -2.50924 D48 -0.48225 0.00000 0.00018 -0.00011 0.00007 -0.48218 D49 -2.53709 0.00000 0.00014 -0.00010 0.00004 -2.53705 D50 -0.40010 -0.00000 0.00018 -0.00016 0.00002 -0.40009 D51 1.62693 -0.00000 0.00018 -0.00013 0.00005 1.62698 D52 -0.48506 0.00000 0.00013 -0.00009 0.00004 -0.48502 D53 1.65193 -0.00000 0.00017 -0.00015 0.00002 1.65194 D54 -2.60423 -0.00000 0.00017 -0.00013 0.00005 -2.60418 D55 1.14741 -0.00000 0.00010 -0.00012 -0.00002 1.14739 D56 -2.99437 -0.00000 0.00008 -0.00012 -0.00004 -2.99442 D57 -0.94642 0.00000 0.00010 -0.00014 -0.00004 -0.94645 D58 -0.95441 -0.00000 0.00007 -0.00007 -0.00001 -0.95442 D59 1.18699 -0.00000 0.00004 -0.00007 -0.00003 1.18696 D60 -3.04823 0.00000 0.00007 -0.00009 -0.00002 -3.04826 D61 -3.02769 -0.00000 0.00009 -0.00012 -0.00002 -3.02771 D62 -0.88628 -0.00000 0.00007 -0.00012 -0.00005 -0.88633 D63 1.16167 -0.00000 0.00010 -0.00013 -0.00004 1.16164 D64 0.08269 0.00000 -0.00017 0.00022 0.00005 0.08274 D65 2.27620 0.00000 -0.00019 0.00018 -0.00001 2.27619 D66 -1.93221 0.00000 -0.00022 0.00023 0.00001 -1.93220 D67 -1.71031 0.00001 0.00002 0.00059 0.00061 -1.70970 D68 2.62356 0.00001 0.00002 0.00058 0.00060 2.62417 D69 0.25933 0.00001 0.00001 0.00057 0.00058 0.25991 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002493 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.075632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877818 -8.348946 2.220751 2 8 0 1.855300 -7.288541 2.256472 3 8 0 2.555626 -9.779259 2.374807 4 8 0 4.009138 -7.900407 3.333573 5 8 0 7.437468 -6.968428 5.290558 6 6 0 6.317460 -5.413661 2.226844 7 6 0 6.977664 -5.262037 3.595542 8 6 0 6.514077 -6.506149 4.348616 9 6 0 6.377506 -7.544008 3.227124 10 6 0 5.244297 -8.546814 3.401133 11 8 0 6.201815 -6.811729 2.021947 12 6 0 4.949723 -4.750982 2.109391 13 1 0 6.959892 -5.030148 1.437188 14 1 0 8.058357 -5.313934 3.504459 15 1 0 6.726488 -4.346451 4.110961 16 1 0 5.548488 -6.335686 4.808010 17 1 0 7.317292 -8.087228 3.167806 18 1 0 5.321807 -9.318967 2.645709 19 1 0 5.357996 -9.018887 4.372988 20 8 0 3.798314 -8.212244 0.873072 21 1 0 4.434671 -7.515383 0.985411 22 1 0 5.040988 -3.673977 2.239134 23 1 0 4.257342 -5.140385 2.844935 24 1 0 4.519308 -4.939686 1.130464 25 15 0 7.524239 -6.317774 6.792563 26 8 0 8.773270 -6.809073 7.387173 27 8 0 6.263132 -7.064365 7.524412 28 8 0 7.155760 -4.886325 6.702418 29 1 0 5.525766 -6.470527 7.502540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473526 0.000000 3 O 1.474224 2.590007 0.000000 4 O 1.649074 2.484662 2.561643 0.000000 5 O 5.667447 6.361506 6.343088 4.056085 0.000000 6 C 4.521844 4.840137 5.764697 3.568908 3.613594 7 C 5.312983 5.669078 6.438161 3.980172 2.448728 8 C 4.598487 5.166566 5.502591 3.041215 1.397716 9 C 3.729414 4.632254 4.508832 2.397399 2.390099 10 C 2.651919 3.791939 3.130690 1.395716 3.297155 11 O 3.667630 4.378875 4.714386 2.777303 3.497887 12 C 4.153377 4.004534 5.575457 3.507450 4.607143 13 H 5.318996 5.641669 6.544520 4.532285 4.339754 14 H 6.139804 6.628308 7.176023 4.807830 2.512569 15 H 5.865588 5.985274 7.065814 4.540808 2.961706 16 H 4.228428 4.588891 5.170677 2.644223 2.049747 17 H 4.546904 5.594800 5.115201 3.317568 2.402547 18 H 2.663572 4.036188 2.817271 2.051480 4.122655 19 H 3.351451 4.443266 3.524794 2.037350 3.061131 20 O 1.637754 2.557797 2.501004 2.489127 5.857022 21 H 2.155153 2.884477 3.253670 2.417268 5.277333 22 H 5.151211 4.818089 6.593170 4.486114 5.089962 23 H 3.547894 3.275770 4.963467 2.813911 4.408629 24 H 3.937800 3.725849 5.368976 3.725565 5.471548 25 P 6.827617 7.324984 7.495704 5.179313 1.639176 26 O 7.988710 8.626256 8.520852 6.349775 2.491095 27 O 6.421784 6.872440 6.901788 4.831417 2.525544 28 O 7.097596 7.323384 7.989384 5.507725 2.531375 29 H 6.199789 6.454665 6.786980 4.661009 2.965700 6 7 8 9 10 6 C 0.000000 7 C 1.527153 0.000000 8 C 2.394599 1.526384 0.000000 9 C 2.354260 2.388161 1.534127 0.000000 10 C 3.513870 3.719156 2.583482 1.523176 0.000000 11 O 1.417727 2.340874 2.367334 1.421109 2.414439 12 C 1.524350 2.565612 3.246836 3.329998 4.020413 13 H 1.087822 2.170848 3.294502 3.140467 4.378046 14 H 2.161706 1.085766 2.125742 2.806315 4.287322 15 H 2.203666 1.080298 2.183093 3.335764 4.510410 16 H 2.846729 2.159941 1.082803 2.155577 2.638356 17 H 3.005500 2.877500 2.130557 1.087108 2.136111 18 H 4.051936 4.483607 3.497620 2.145466 1.083002 19 H 4.303970 4.164333 2.766039 2.127833 1.086408 20 O 4.001357 5.120921 4.729221 3.555325 2.931535 21 H 3.082740 4.284526 4.080886 2.966599 2.748647 22 H 2.157784 2.848243 3.826369 4.211833 5.013593 23 H 2.168134 2.824599 3.036316 3.227780 3.589874 24 H 2.158715 3.496289 4.097488 3.825098 4.323531 25 P 4.808277 3.410905 2.651187 3.940939 4.654950 26 O 5.882786 4.471463 3.798493 4.856523 5.600171 27 O 5.549054 4.381205 3.234232 4.325485 4.498567 28 O 4.583841 3.134574 2.928476 4.443717 5.286904 29 H 5.438448 4.339710 3.305339 4.489655 4.605620 11 12 13 14 15 11 O 0.000000 12 C 2.412894 0.000000 13 H 2.022537 2.137889 0.000000 14 H 2.808556 3.453511 2.358129 0.000000 15 H 3.273661 2.706811 2.769654 1.754350 0.000000 16 H 2.900965 3.186276 3.880584 3.007103 2.414667 17 H 2.045526 4.225655 3.531077 2.890272 3.902819 18 H 2.729420 4.614388 4.747401 4.926099 5.370848 19 H 3.333312 4.848255 5.205288 4.666152 4.875765 20 O 3.009680 3.851566 4.521010 5.785531 5.831165 21 H 2.166179 3.028287 3.571727 4.931844 5.006358 22 H 3.352637 1.088623 2.482843 3.659921 2.607081 23 H 2.692893 1.082614 3.049210 3.861711 2.886146 24 H 2.670228 1.085893 2.461445 4.277942 3.755921 25 P 4.975096 5.569118 5.536833 3.479168 3.422500 26 O 5.949625 6.834489 6.469562 4.221612 4.581199 27 O 5.508602 6.033178 6.455835 4.737812 4.387869 28 O 5.150145 5.097138 5.270834 3.350294 2.681676 29 H 5.532663 5.689879 6.396867 4.871999 4.178066 16 17 18 19 20 16 H 0.000000 17 H 2.981079 0.000000 18 H 3.691463 2.402442 0.000000 19 H 2.724904 2.481792 1.753525 0.000000 20 O 4.697693 4.202932 2.586139 3.915698 0.000000 21 H 4.152654 3.660513 2.607013 3.819520 0.950361 22 H 3.733815 5.051808 5.666575 5.763843 4.899615 23 H 2.636183 4.260448 4.316633 4.311514 3.679031 24 H 4.066002 4.678300 4.702986 5.277996 3.360910 25 P 2.800422 4.038893 5.572636 4.224094 7.246511 26 O 4.156368 4.642910 6.379157 5.062874 8.315804 27 O 2.901814 4.597555 5.456287 3.817185 7.185630 28 O 2.876239 4.771305 6.282403 5.073093 7.504362 29 H 2.697997 4.961170 5.634183 4.039354 7.068771 21 22 23 24 25 21 H 0.000000 22 H 4.086054 0.000000 23 H 3.021571 1.769590 0.000000 24 H 2.581166 1.761624 1.745944 0.000000 25 P 6.686009 5.821505 5.257626 6.556532 0.000000 26 O 7.765621 7.089503 6.618916 7.793408 1.467996 27 O 6.804794 6.397071 5.442645 6.959723 1.638106 28 O 6.855687 5.085563 4.831723 6.164446 1.480861 29 H 6.689932 5.979895 5.007141 6.630218 2.126334 26 27 28 29 26 O 0.000000 27 O 2.526817 0.000000 28 O 2.604263 2.493254 0.000000 29 H 3.267140 0.947011 2.409724 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311862 0.825475 0.285417 2 8 0 3.657056 0.421815 1.659891 3 8 0 3.820609 2.059921 -0.339609 4 8 0 1.664156 0.797518 0.224361 5 8 0 -2.217680 0.164903 -0.767090 6 6 0 0.220094 -2.439633 -0.191145 7 6 0 -1.213549 -1.940964 -0.023239 8 6 0 -1.083959 -0.431332 -0.207814 9 6 0 0.084370 -0.314541 -1.195189 10 6 0 0.989942 0.893556 -0.993931 11 8 0 0.835404 -1.514669 -1.071932 12 6 0 1.011559 -2.533407 1.108252 13 1 0 0.242628 -3.409095 -0.684088 14 1 0 -1.843887 -2.319091 -0.822353 15 1 0 -1.668860 -2.206901 0.919635 16 1 0 -0.820415 0.045649 0.727866 17 1 0 -0.336579 -0.271346 -2.196557 18 1 0 1.686448 0.968487 -1.819860 19 1 0 0.369104 1.785076 -0.999716 20 8 0 3.612407 -0.396145 -0.763181 21 1 0 2.919016 -1.044059 -0.712180 22 1 0 0.555787 -3.263690 1.774630 23 1 0 1.061315 -1.575779 1.610773 24 1 0 2.032273 -2.845999 0.909275 25 15 0 -3.509896 0.574893 0.154314 26 8 0 -4.605933 0.873231 -0.775583 27 8 0 -2.983357 1.978147 0.815395 28 8 0 -3.610707 -0.391292 1.272024 29 1 0 -2.652697 1.781702 1.680787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7359667 0.2030388 0.1819904 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5874247293 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000023 -0.000005 -0.000016 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) = -1589.61352359 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 15 -0.000019614 -0.000006071 0.000033817 2 8 -0.000005022 0.000009560 -0.000000882 3 8 0.000002141 0.000007926 -0.000004723 4 8 -0.000007533 -0.000015134 0.000011596 5 8 -0.000006131 0.000006477 -0.000007681 6 6 -0.000000534 0.000001880 0.000002586 7 6 0.000004337 -0.000001615 0.000005746 8 6 0.000003781 -0.000002176 -0.000002586 9 6 0.000005331 -0.000004955 0.000007462 10 6 0.000006486 0.000000739 -0.000008667 11 8 -0.000008643 0.000004198 -0.000002356 12 6 -0.000000243 0.000002983 -0.000000127 13 1 0.000002957 -0.000000368 0.000001364 14 1 -0.000001227 -0.000001525 -0.000001553 15 1 0.000000692 0.000001602 -0.000001826 16 1 -0.000001005 0.000000989 -0.000003594 17 1 0.000002297 0.000004050 0.000002868 18 1 -0.000001000 -0.000000538 -0.000000231 19 1 -0.000002623 0.000002468 -0.000002169 20 8 0.000029456 -0.000005234 -0.000033392 21 1 -0.000007641 -0.000000579 0.000001890 22 1 -0.000001608 0.000000146 -0.000000985 23 1 0.000000456 -0.000002398 -0.000001227 24 1 0.000000425 -0.000001187 0.000000562 25 15 0.000009727 0.000001846 0.000003459 26 8 -0.000009777 -0.000004238 -0.000002700 27 8 0.000007750 0.000010626 0.000013063 28 8 0.000001135 -0.000000968 0.000001541 29 1 -0.000004367 -0.000008502 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033817 RMS 0.000008112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037698 RMS 0.000004541 Search for a local minimum. Step number 40 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.67D-08 DEPred=-2.08D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.96D-03 DXMaxT set to 9.69D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00240 0.00308 0.00372 0.00549 Eigenvalues --- 0.00600 0.00661 0.00849 0.01713 0.03075 Eigenvalues --- 0.03217 0.03719 0.04335 0.04986 0.05087 Eigenvalues --- 0.05448 0.05549 0.05718 0.06025 0.06096 Eigenvalues --- 0.06290 0.06692 0.06844 0.07367 0.07641 Eigenvalues --- 0.08194 0.08525 0.12148 0.12375 0.14089 Eigenvalues --- 0.15579 0.15679 0.16001 0.16103 0.16245 Eigenvalues --- 0.16376 0.17054 0.17594 0.17893 0.18460 Eigenvalues --- 0.19833 0.20676 0.20918 0.21432 0.22932 Eigenvalues --- 0.23548 0.23986 0.24042 0.24325 0.25895 Eigenvalues --- 0.26115 0.26459 0.26908 0.27739 0.29012 Eigenvalues --- 0.31885 0.32609 0.33818 0.33912 0.33991 Eigenvalues --- 0.34323 0.34582 0.34751 0.34918 0.35169 Eigenvalues --- 0.35347 0.36692 0.38298 0.39155 0.40910 Eigenvalues --- 0.44380 0.46699 0.47191 0.48304 0.50044 Eigenvalues --- 0.55807 0.59849 0.61095 0.64594 0.97319 Eigenvalues --- 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.75771386D-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: 2.50602 -1.50602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045663 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78456 0.00001 -0.00003 0.00001 -0.00002 2.78454 R2 2.78588 -0.00001 -0.00000 -0.00001 -0.00001 2.78587 R3 3.11630 0.00000 0.00003 0.00000 0.00003 3.11632 R4 3.09491 0.00004 -0.00009 0.00007 -0.00002 3.09489 R5 2.63752 0.00000 -0.00001 -0.00001 -0.00002 2.63751 R6 2.64130 -0.00001 0.00004 -0.00004 0.00000 2.64130 R7 3.09759 0.00000 -0.00000 0.00002 0.00002 3.09761 R8 2.88590 -0.00000 0.00003 -0.00000 0.00003 2.88593 R9 2.67912 -0.00000 -0.00004 0.00001 -0.00003 2.67909 R10 2.88060 0.00000 0.00001 -0.00000 0.00000 2.88061 R11 2.05569 0.00000 0.00001 -0.00000 0.00001 2.05570 R12 2.88445 -0.00000 -0.00000 -0.00001 -0.00001 2.88444 R13 2.05180 -0.00000 0.00000 -0.00000 -0.00000 2.05180 R14 2.04147 0.00000 0.00001 -0.00000 0.00001 2.04147 R15 2.89908 -0.00000 -0.00002 0.00000 -0.00002 2.89906 R16 2.04620 -0.00000 -0.00001 -0.00000 -0.00001 2.04619 R17 2.87838 0.00001 0.00001 -0.00002 -0.00001 2.87838 R18 2.68551 0.00000 -0.00002 0.00001 -0.00002 2.68549 R19 2.05434 -0.00000 -0.00000 0.00000 -0.00000 2.05433 R20 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R21 2.05301 -0.00000 0.00002 -0.00001 0.00001 2.05302 R22 2.05720 -0.00000 0.00000 -0.00000 -0.00000 2.05720 R23 2.04584 -0.00000 0.00001 -0.00000 0.00001 2.04585 R24 2.05204 -0.00000 0.00003 -0.00001 0.00002 2.05206 R25 1.79592 -0.00001 -0.00000 -0.00000 -0.00001 1.79591 R26 2.77411 -0.00001 -0.00001 -0.00001 -0.00002 2.77409 R27 3.09557 -0.00000 0.00000 -0.00001 -0.00001 3.09556 R28 2.79842 -0.00000 -0.00000 -0.00000 -0.00000 2.79842 R29 1.78959 -0.00000 0.00001 -0.00000 0.00001 1.78960 A1 2.14601 0.00000 0.00003 -0.00000 0.00002 2.14603 A2 1.83792 0.00000 -0.00013 0.00008 -0.00005 1.83787 A3 1.92826 0.00000 0.00006 -0.00004 0.00002 1.92828 A4 1.92123 0.00000 0.00008 -0.00000 0.00008 1.92132 A5 1.86482 -0.00001 -0.00003 -0.00006 -0.00009 1.86474 A6 1.71834 -0.00000 -0.00002 0.00003 0.00002 1.71835 A7 2.11042 0.00001 0.00009 -0.00001 0.00008 2.11050 A8 2.11906 0.00001 -0.00000 0.00001 0.00001 2.11907 A9 1.83662 0.00000 0.00004 -0.00000 0.00004 1.83666 A10 1.99741 0.00000 -0.00005 0.00004 -0.00001 1.99740 A11 1.93936 -0.00000 -0.00002 -0.00001 -0.00002 1.93934 A12 1.92237 -0.00000 0.00004 -0.00007 -0.00003 1.92234 A13 1.86599 0.00000 -0.00000 0.00003 0.00002 1.86601 A14 1.89726 0.00000 -0.00001 0.00001 0.00000 1.89726 A15 1.80283 -0.00000 0.00001 -0.00001 -0.00000 1.80283 A16 1.92875 0.00000 0.00002 -0.00002 -0.00000 1.92875 A17 1.99461 -0.00000 -0.00002 0.00001 -0.00001 1.99460 A18 1.88045 0.00000 0.00001 -0.00001 -0.00000 1.88044 A19 1.96578 0.00000 -0.00003 0.00003 -0.00000 1.96578 A20 1.88804 0.00000 0.00001 0.00000 0.00002 1.88806 A21 1.98386 -0.00000 -0.00002 0.00002 -0.00000 1.98386 A22 1.90468 -0.00000 -0.00002 0.00002 0.00000 1.90468 A23 1.93401 0.00000 0.00003 -0.00000 0.00003 1.93403 A24 1.79033 0.00000 0.00001 -0.00001 -0.00000 1.79033 A25 1.93034 -0.00000 -0.00001 -0.00002 -0.00003 1.93030 A26 1.91481 -0.00000 0.00001 -0.00000 0.00000 1.91481 A27 2.01320 0.00001 -0.00008 0.00006 -0.00002 2.01318 A28 1.85705 -0.00000 0.00004 -0.00003 0.00000 1.85705 A29 1.87652 -0.00000 0.00003 -0.00002 0.00001 1.87652 A30 1.92213 -0.00000 -0.00001 -0.00002 -0.00003 1.92210 A31 1.89696 -0.00000 0.00002 -0.00000 0.00002 1.89698 A32 1.89451 0.00000 0.00001 0.00000 0.00002 1.89452 A33 1.92618 0.00000 -0.00006 0.00002 -0.00004 1.92614 A34 1.93883 -0.00000 0.00003 -0.00001 0.00002 1.93884 A35 1.91470 -0.00000 0.00004 -0.00004 0.00000 1.91470 A36 1.91396 -0.00000 -0.00004 0.00002 -0.00002 1.91394 A37 1.88642 0.00000 0.00003 -0.00001 0.00002 1.88644 A38 1.88250 0.00000 0.00002 0.00001 0.00003 1.88253 A39 1.95572 0.00000 -0.00001 0.00001 0.00000 1.95573 A40 1.92376 0.00000 -0.00000 0.00003 0.00003 1.92379 A41 1.94456 -0.00000 0.00002 -0.00003 -0.00001 1.94455 A42 1.92790 -0.00000 0.00001 -0.00002 -0.00000 1.92789 A43 1.90550 0.00000 0.00001 0.00000 0.00002 1.90552 A44 1.88872 -0.00000 -0.00008 0.00003 -0.00005 1.88867 A45 1.87181 0.00000 0.00003 -0.00002 0.00002 1.87183 A46 1.91801 -0.00001 0.00003 -0.00007 -0.00004 1.91797 A47 1.85808 0.00000 0.00001 0.00001 0.00002 1.85810 A48 1.75963 0.00000 0.00004 0.00000 0.00004 1.75967 A49 1.89098 -0.00000 -0.00006 0.00001 -0.00006 1.89092 A50 1.89814 -0.00001 -0.00004 -0.00004 -0.00008 1.89806 A51 2.16503 0.00000 0.00002 0.00001 0.00003 2.16506 A52 1.85063 0.00000 0.00003 0.00002 0.00005 1.85068 A53 1.87897 0.00001 0.00002 0.00005 0.00006 1.87903 D1 -2.93923 0.00001 0.00048 0.00005 0.00053 -2.93869 D2 0.99700 0.00000 0.00049 -0.00001 0.00048 0.99748 D3 -0.94880 0.00001 0.00051 0.00004 0.00054 -0.94825 D4 1.35925 -0.00000 -0.00109 0.00019 -0.00090 1.35835 D5 -2.54954 -0.00000 -0.00104 0.00010 -0.00094 -2.55047 D6 -0.55887 -0.00000 -0.00096 0.00010 -0.00086 -0.55973 D7 2.14016 -0.00000 -0.00006 0.00000 -0.00006 2.14010 D8 0.01340 -0.00000 0.00001 -0.00003 -0.00002 0.01338 D9 -2.06631 -0.00000 -0.00005 -0.00002 -0.00007 -2.06638 D10 1.44670 -0.00000 0.00022 -0.00015 0.00007 1.44677 D11 -2.85013 -0.00000 0.00021 -0.00014 0.00007 -2.85006 D12 -0.73981 -0.00000 0.00023 -0.00013 0.00009 -0.73971 D13 -2.91798 -0.00001 0.00064 -0.00007 0.00057 -2.91741 D14 1.38528 -0.00000 0.00067 -0.00003 0.00064 1.38592 D15 -0.55337 -0.00000 0.00064 -0.00005 0.00058 -0.55279 D16 -0.51407 -0.00000 0.00016 0.00000 0.00016 -0.51392 D17 1.49314 -0.00000 0.00018 -0.00003 0.00015 1.49329 D18 -2.65574 -0.00000 0.00020 -0.00003 0.00017 -2.65558 D19 1.59866 -0.00000 0.00020 -0.00006 0.00014 1.59881 D20 -2.67731 -0.00000 0.00023 -0.00009 0.00014 -2.67717 D21 -0.54300 -0.00000 0.00025 -0.00009 0.00015 -0.54285 D22 -2.52756 0.00000 0.00015 -0.00002 0.00012 -2.52744 D23 -0.52035 0.00000 0.00017 -0.00005 0.00012 -0.52023 D24 1.61396 0.00000 0.00019 -0.00006 0.00013 1.61409 D25 0.27368 0.00000 -0.00014 -0.00010 -0.00025 0.27343 D26 -1.88748 -0.00000 -0.00013 -0.00011 -0.00024 -1.88772 D27 2.33724 -0.00000 -0.00014 -0.00010 -0.00024 2.33699 D28 1.10415 -0.00000 -0.00012 -0.00005 -0.00018 1.10397 D29 -1.01411 -0.00000 -0.00015 -0.00006 -0.00021 -1.01432 D30 -3.09270 0.00000 -0.00021 -0.00001 -0.00022 -3.09292 D31 -3.11431 0.00000 -0.00008 -0.00008 -0.00015 -3.11446 D32 1.05062 -0.00000 -0.00010 -0.00008 -0.00019 1.05043 D33 -1.02797 0.00000 -0.00016 -0.00003 -0.00020 -1.02817 D34 -1.07523 0.00000 -0.00006 -0.00008 -0.00014 -1.07537 D35 3.08970 -0.00000 -0.00009 -0.00009 -0.00017 3.08952 D36 1.01111 0.00000 -0.00015 -0.00004 -0.00019 1.01093 D37 2.60144 0.00000 -0.00015 0.00012 -0.00003 2.60141 D38 0.54769 0.00000 -0.00012 0.00009 -0.00003 0.54766 D39 -1.49328 0.00000 -0.00013 0.00011 -0.00002 -1.49330 D40 0.55986 0.00000 -0.00017 0.00015 -0.00002 0.55984 D41 -1.49389 0.00000 -0.00015 0.00013 -0.00003 -1.49392 D42 2.74833 0.00000 -0.00016 0.00014 -0.00002 2.74831 D43 -1.52100 -0.00000 -0.00018 0.00014 -0.00004 -1.52104 D44 2.70843 0.00000 -0.00016 0.00011 -0.00004 2.70839 D45 0.66747 -0.00000 -0.00016 0.00013 -0.00003 0.66743 D46 1.63698 0.00000 0.00009 -0.00017 -0.00008 1.63690 D47 -2.50924 0.00000 0.00005 -0.00018 -0.00012 -2.50937 D48 -0.48218 -0.00000 0.00010 -0.00020 -0.00010 -0.48228 D49 -2.53705 0.00000 0.00007 -0.00015 -0.00008 -2.53713 D50 -0.40009 -0.00000 0.00003 -0.00015 -0.00013 -0.40021 D51 1.62698 -0.00000 0.00007 -0.00018 -0.00010 1.62687 D52 -0.48502 -0.00000 0.00006 -0.00018 -0.00012 -0.48514 D53 1.65194 -0.00000 0.00002 -0.00018 -0.00016 1.65178 D54 -2.60418 -0.00000 0.00007 -0.00021 -0.00014 -2.60432 D55 1.14739 -0.00000 -0.00003 -0.00013 -0.00016 1.14723 D56 -2.99442 -0.00000 -0.00006 -0.00012 -0.00018 -2.99460 D57 -0.94645 -0.00000 -0.00005 -0.00009 -0.00015 -0.94660 D58 -0.95442 -0.00000 -0.00001 -0.00012 -0.00013 -0.95455 D59 1.18696 -0.00000 -0.00005 -0.00011 -0.00015 1.18681 D60 -3.04826 0.00000 -0.00004 -0.00008 -0.00012 -3.04838 D61 -3.02771 -0.00000 -0.00003 -0.00012 -0.00015 -3.02786 D62 -0.88633 -0.00000 -0.00007 -0.00010 -0.00017 -0.88650 D63 1.16164 0.00000 -0.00006 -0.00007 -0.00013 1.16150 D64 0.08274 -0.00000 0.00007 0.00016 0.00024 0.08298 D65 2.27619 0.00001 -0.00001 0.00021 0.00020 2.27639 D66 -1.93220 0.00000 0.00002 0.00020 0.00022 -1.93198 D67 -1.70970 0.00001 0.00092 0.00029 0.00122 -1.70849 D68 2.62417 0.00001 0.00090 0.00030 0.00120 2.62537 D69 0.25991 0.00001 0.00088 0.00031 0.00119 0.26110 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003103 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.378864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877760 -8.348760 2.221109 2 8 0 1.855705 -7.287917 2.256676 3 8 0 2.554975 -9.778917 2.375305 4 8 0 4.009270 -7.900448 3.333850 5 8 0 7.437425 -6.968290 5.290592 6 6 0 6.317542 -5.413681 2.226751 7 6 0 6.977656 -5.261973 3.595501 8 6 0 6.514063 -6.506065 4.348592 9 6 0 6.377565 -7.543957 3.227137 10 6 0 5.244438 -8.546839 3.401205 11 8 0 6.201743 -6.811736 2.021956 12 6 0 4.949876 -4.750879 2.109134 13 1 0 6.960083 -5.030284 1.437120 14 1 0 8.058355 -5.313841 3.504493 15 1 0 6.726400 -4.346371 4.110860 16 1 0 5.548450 -6.335579 4.807915 17 1 0 7.317398 -8.087091 3.167803 18 1 0 5.321899 -9.318904 2.645688 19 1 0 5.358266 -9.018986 4.373012 20 8 0 3.798285 -8.212712 0.873398 21 1 0 4.434407 -7.515577 0.985321 22 1 0 5.041183 -3.673887 2.238949 23 1 0 4.257354 -5.140299 2.844542 24 1 0 4.519609 -4.939459 1.130107 25 15 0 7.524057 -6.317653 6.792621 26 8 0 8.773460 -6.808222 7.387023 27 8 0 6.263593 -7.065073 7.524723 28 8 0 7.154686 -4.886432 6.702522 29 1 0 5.525495 -6.472169 7.502094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473516 0.000000 3 O 1.474217 2.590006 0.000000 4 O 1.649087 2.484620 2.561723 0.000000 5 O 5.667271 6.361006 6.343251 4.055861 0.000000 6 C 4.521816 4.839591 5.764916 3.569005 3.613594 7 C 5.312848 5.668446 6.438304 3.980117 2.448722 8 C 4.598305 5.166014 5.502709 3.041053 1.397716 9 C 3.729402 4.631908 4.509197 2.397353 2.390092 10 C 2.651986 3.791879 3.131086 1.395708 3.297087 11 O 3.667556 4.378342 4.714651 2.777283 3.497913 12 C 4.153427 4.004026 5.575622 3.507771 4.607220 13 H 5.319049 5.641210 6.544820 4.532408 4.339696 14 H 6.139737 6.627736 7.176291 4.807780 2.512549 15 H 5.865348 5.984510 7.065797 4.540706 2.961719 16 H 4.228126 4.588260 5.170596 2.644005 2.049762 17 H 4.546987 5.594544 5.115760 3.317548 2.402572 18 H 2.663694 4.036179 2.817904 2.051483 4.122663 19 H 3.351537 4.443355 3.525162 2.037345 3.061080 20 O 1.637743 2.557796 2.500908 2.489146 5.856921 21 H 2.155114 2.884072 3.253771 2.417530 5.277593 22 H 5.151228 4.817550 6.593270 4.486365 5.089949 23 H 3.547700 3.275022 4.963371 2.814142 4.408805 24 H 3.938183 3.725694 5.369419 3.726176 5.471694 25 P 6.827312 7.324371 7.495652 5.179003 1.639185 26 O 7.988693 8.625885 8.521262 6.349700 2.491112 27 O 6.421841 6.872514 6.901834 4.831485 2.525587 28 O 7.096681 7.322013 7.988652 5.506895 2.531328 29 H 6.198459 6.453465 6.785465 4.659741 2.965190 6 7 8 9 10 6 C 0.000000 7 C 1.527168 0.000000 8 C 2.394605 1.526378 0.000000 9 C 2.354240 2.388148 1.534117 0.000000 10 C 3.513911 3.719158 2.583457 1.523171 0.000000 11 O 1.417712 2.340908 2.367322 1.421099 2.414403 12 C 1.524352 2.565617 3.246926 3.330091 4.020638 13 H 1.087828 2.170852 3.294470 3.140388 4.378039 14 H 2.161718 1.085764 2.125732 2.806313 4.287315 15 H 2.203675 1.080301 2.183090 3.335747 4.510405 16 H 2.846718 2.159909 1.082798 2.155567 2.638357 17 H 3.005396 2.877437 2.130552 1.087107 2.136120 18 H 4.051861 4.483567 3.497600 2.145450 1.083001 19 H 4.304052 4.164384 2.766087 2.127842 1.086410 20 O 4.001599 5.121046 4.729173 3.555279 2.931350 21 H 3.083068 4.284844 4.081137 2.966885 2.748845 22 H 2.157806 2.848188 3.826382 4.211872 5.013762 23 H 2.168128 2.824675 3.036482 3.227886 3.590088 24 H 2.158721 3.496309 4.097652 3.825303 4.323940 25 P 4.808327 3.410951 2.651200 3.940931 4.654850 26 O 5.882575 4.471179 3.798452 4.856570 5.600315 27 O 5.549640 4.381762 3.234661 4.325687 4.498634 28 O 4.583812 3.134637 2.928241 4.443496 5.286428 29 H 5.438472 4.339909 3.304995 4.488876 4.604404 11 12 13 14 15 11 O 0.000000 12 C 2.412861 0.000000 13 H 2.022544 2.137896 0.000000 14 H 2.808667 3.453490 2.358100 0.000000 15 H 3.273654 2.706764 2.769698 1.754361 0.000000 16 H 2.900877 3.186375 3.880562 3.007072 2.414622 17 H 2.045528 4.225665 3.530865 2.890205 3.902770 18 H 2.729297 4.614450 4.747267 4.926080 5.370795 19 H 3.333297 4.848573 5.205288 4.666145 4.875843 20 O 3.009739 3.851948 4.521349 5.785699 5.831262 21 H 2.166444 3.028567 3.572092 4.932227 5.006605 22 H 3.352622 1.088623 2.482925 3.659833 2.606960 23 H 2.692767 1.082617 3.049210 3.861769 2.886187 24 H 2.670279 1.085904 2.461386 4.277919 3.755871 25 P 4.975126 5.569222 5.536856 3.479209 3.422579 26 O 5.949596 6.834366 6.469215 4.221207 4.580874 27 O 5.508943 6.034065 6.456344 4.738168 4.388621 28 O 5.150009 5.096938 5.270961 3.350625 2.681755 29 H 5.532136 5.690184 6.396951 4.872157 4.178715 16 17 18 19 20 16 H 0.000000 17 H 2.981097 0.000000 18 H 3.691448 2.402496 0.000000 19 H 2.725066 2.481765 1.753546 0.000000 20 O 4.697567 4.202884 2.585744 3.915471 0.000000 21 H 4.152796 3.660805 2.607000 3.819712 0.950356 22 H 3.733833 5.051761 5.666609 5.764100 4.900047 23 H 2.636373 4.260511 4.316659 4.311896 3.679114 24 H 4.066195 4.678399 4.703212 5.278477 3.361607 25 P 2.800428 4.038926 5.572617 4.224022 7.246366 26 O 4.156426 4.642999 6.379425 5.063131 8.315785 27 O 2.902522 4.597584 5.456330 3.817156 7.185746 28 O 2.875683 4.771261 6.282024 5.072647 7.503883 29 H 2.697736 4.960339 5.632942 4.037994 7.067698 21 22 23 24 25 21 H 0.000000 22 H 4.086360 0.000000 23 H 3.021588 1.769602 0.000000 24 H 2.581590 1.761602 1.745967 0.000000 25 P 6.686231 5.821519 5.257836 6.556690 0.000000 26 O 7.765921 7.089190 6.619012 7.793364 1.467985 27 O 6.805340 6.397955 5.443698 6.960663 1.638102 28 O 6.855561 5.085336 4.831459 6.164272 1.480859 29 H 6.689357 5.980437 5.007480 6.630477 2.126376 26 27 28 29 26 O 0.000000 27 O 2.526730 0.000000 28 O 2.604274 2.493298 0.000000 29 H 3.267330 0.947014 2.410008 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311662 0.825584 0.285485 2 8 0 3.656551 0.421494 1.659898 3 8 0 3.820647 2.060139 -0.339113 4 8 0 1.663953 0.797669 0.224148 5 8 0 -2.217658 0.164731 -0.767061 6 6 0 0.220178 -2.439748 -0.191121 7 6 0 -1.213465 -1.941065 -0.023115 8 6 0 -1.083895 -0.431453 -0.207815 9 6 0 0.084361 -0.314734 -1.195271 10 6 0 0.989858 0.893448 -0.994221 11 8 0 0.835503 -1.514765 -1.071853 12 6 0 1.011690 -2.533605 1.108244 13 1 0 0.242653 -3.409195 -0.684107 14 1 0 -1.843875 -2.319248 -0.822143 15 1 0 -1.668675 -2.206933 0.919831 16 1 0 -0.820283 0.045569 0.727818 17 1 0 -0.336644 -0.271726 -2.196623 18 1 0 1.686428 0.968196 -1.820112 19 1 0 0.368988 1.784948 -1.000239 20 8 0 3.612388 -0.395694 -0.763441 21 1 0 2.919366 -1.043976 -0.712195 22 1 0 0.555853 -3.263785 1.774689 23 1 0 1.061643 -1.575953 1.610704 24 1 0 2.032341 -2.846415 0.909227 25 15 0 -3.509786 0.574881 0.154409 26 8 0 -4.606140 0.872349 -0.775376 27 8 0 -2.983608 1.978738 0.814485 28 8 0 -3.609966 -0.390704 1.272691 29 1 0 -2.651663 1.782839 1.679512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7359044 0.2030522 0.1819979 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 572 primitive gaussians, 287 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1707.5941748009 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 287 RedAO= T EigKep= 1.90D-03 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "gau.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000037 -0.000002 -0.000012 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) = -1589.61352362 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 15 -0.000003189 -0.000015675 0.000030728 2 8 -0.000016817 0.000020258 -0.000000479 3 8 0.000002557 0.000004328 0.000007744 4 8 -0.000021531 -0.000021937 0.000006520 5 8 -0.000008101 0.000005329 -0.000010321 6 6 0.000000218 0.000017955 0.000004517 7 6 0.000001476 -0.000003646 -0.000000289 8 6 0.000005953 -0.000001011 -0.000000629 9 6 0.000004045 -0.000009922 0.000008778 10 6 0.000006750 0.000001673 -0.000008392 11 8 -0.000004003 0.000001111 -0.000003611 12 6 -0.000002703 0.000002602 -0.000008164 13 1 0.000001285 -0.000000977 0.000002899 14 1 0.000000999 -0.000000560 -0.000001565 15 1 0.000001710 -0.000001298 -0.000002374 16 1 -0.000003407 0.000000305 -0.000002714 17 1 0.000004101 0.000001948 0.000002651 18 1 -0.000001882 -0.000002624 0.000001502 19 1 -0.000001592 0.000002379 -0.000003781 20 8 0.000028701 0.000001444 -0.000036814 21 1 -0.000002680 0.000002884 0.000000972 22 1 0.000000451 -0.000000189 0.000002005 23 1 0.000000385 -0.000000791 -0.000003000 24 1 0.000000958 -0.000004520 0.000006681 25 15 -0.000001924 0.000010575 0.000005861 26 8 0.000002300 -0.000007792 0.000002931 27 8 0.000005645 0.000008862 0.000005630 28 8 0.000003362 -0.000003355 0.000000038 29 1 -0.000003067 -0.000007357 -0.000007326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036814 RMS 0.000008889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044480 RMS 0.000005780 Search for a local minimum. Step number 41 out of a maximum of 161 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 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.34D-08 DEPred=-2.38D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.15D-03 DXMaxT set to 9.69D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 -1 1 -1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00198 0.00220 0.00263 0.00375 0.00550 Eigenvalues --- 0.00590 0.00635 0.00847 0.01392 0.03054 Eigenvalues --- 0.03235 0.03689 0.04353 0.04988 0.05080 Eigenvalues --- 0.05450 0.05547 0.05799 0.05964 0.06118 Eigenvalues --- 0.06306 0.06703 0.06839 0.07378 0.07655 Eigenvalues --- 0.08172 0.08536 0.12172 0.12228 0.14123 Eigenvalues --- 0.15605 0.15677 0.15965 0.16069 0.16253 Eigenvalues --- 0.16354 0.17126 0.17272 0.17903 0.18286 Eigenvalues --- 0.19889 0.20705 0.20887 0.21673 0.22968 Eigenvalues --- 0.23761 0.23937 0.24159 0.24721 0.26052 Eigenvalues --- 0.26079 0.26444 0.27122 0.27806 0.29028 Eigenvalues --- 0.31747 0.32641 0.33834 0.33872 0.34005 Eigenvalues --- 0.34305 0.34577 0.34880 0.34911 0.35209 Eigenvalues --- 0.35356 0.36765 0.38326 0.39356 0.40846 Eigenvalues --- 0.45086 0.46756 0.47463 0.48359 0.49863 Eigenvalues --- 0.56588 0.59377 0.60881 0.64910 1.00678 Eigenvalues --- 1.28205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.68833227D-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: 1.86530 -0.86530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029091 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 0.00003 -0.00002 0.00002 0.00000 2.78454 R2 2.78587 -0.00000 -0.00001 0.00000 -0.00001 2.78586 R3 3.11632 -0.00001 0.00002 -0.00002 0.00001 3.11633 R4 3.09489 0.00004 -0.00002 0.00007 0.00005 3.09494 R5 2.63751 0.00001 -0.00001 0.00002 0.00001 2.63751 R6 2.64130 -0.00001 0.00000 0.00000 0.00000 2.64130 R7 3.09761 0.00001 0.00001 0.00001 0.00003 3.09764 R8 2.88593 -0.00000 0.00003 -0.00001 0.00002 2.88594 R9 2.67909 0.00001 -0.00003 0.00002 -0.00000 2.67908 R10 2.88061 -0.00000 0.00000 0.00000 0.00001 2.88061 R11 2.05570 -0.00000 0.00001 -0.00000 0.00001 2.05570 R12 2.88444 0.00000 -0.00001 0.00000 -0.00001 2.88443 R13 2.05180 0.00000 -0.00000 0.00000 -0.00000 2.05180 R14 2.04147 -0.00000 0.00001 -0.00001 0.00000 2.04147 R15 2.89906 0.00000 -0.00002 -0.00001 -0.00002 2.89904 R16 2.04619 0.00000 -0.00001 0.00001 0.00000 2.04619 R17 2.87838 0.00001 -0.00001 -0.00000 -0.00001 2.87837 R18 2.68549 0.00001 -0.00002 0.00002 0.00000 2.68549 R19 2.05433 0.00000 -0.00000 0.00001 0.00001 2.05434 R20 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R21 2.05302 -0.00000 0.00000 -0.00001 -0.00000 2.05301 R22 2.05720 0.00000 -0.00000 0.00000 -0.00000 2.05720 R23 2.04585 -0.00000 0.00000 -0.00000 0.00000 2.04585 R24 2.05206 -0.00001 0.00002 -0.00001 0.00001 2.05207 R25 1.79591 0.00000 -0.00001 0.00001 0.00001 1.79592 R26 2.77409 0.00001 -0.00002 0.00000 -0.00002 2.77407 R27 3.09556 -0.00000 -0.00001 -0.00000 -0.00001 3.09555 R28 2.79842 -0.00000 -0.00000 -0.00000 -0.00001 2.79841 R29 1.78960 -0.00000 0.00000 -0.00000 0.00000 1.78960 A1 2.14603 0.00000 0.00002 0.00000 0.00002 2.14605 A2 1.83787 0.00000 -0.00004 -0.00000 -0.00004 1.83783 A3 1.92828 -0.00000 0.00002 -0.00001 0.00001 1.92829 A4 1.92132 -0.00001 0.00007 -0.00005 0.00003 1.92134 A5 1.86474 0.00001 -0.00008 0.00005 -0.00003 1.86471 A6 1.71835 -0.00000 0.00001 -0.00000 0.00001 1.71836 A7 2.11050 0.00000 0.00007 0.00003 0.00010 2.11060 A8 2.11907 0.00001 0.00001 0.00002 0.00002 2.11909 A9 1.83666 -0.00000 0.00003 -0.00002 0.00002 1.83667 A10 1.99740 0.00001 -0.00001 0.00003 0.00002 1.99741 A11 1.93934 -0.00000 -0.00002 -0.00000 -0.00002 1.93932 A12 1.92234 -0.00000 -0.00002 -0.00001 -0.00004 1.92231 A13 1.86601 0.00000 0.00002 -0.00001 0.00001 1.86602 A14 1.89726 -0.00000 0.00000 0.00001 0.00001 1.89727 A15 1.80283 0.00000 -0.00000 0.00000 -0.00000 1.80283 A16 1.92875 0.00000 -0.00000 -0.00001 -0.00001 1.92874 A17 1.99460 -0.00000 -0.00001 0.00000 -0.00001 1.99459 A18 1.88044 0.00000 -0.00000 -0.00000 -0.00001 1.88044 A19 1.96578 -0.00000 -0.00000 0.00001 0.00001 1.96579 A20 1.88806 0.00000 0.00001 -0.00000 0.00001 1.88807 A21 1.98386 -0.00000 -0.00000 0.00003 0.00002 1.98388 A22 1.90468 -0.00000 0.00000 -0.00002 -0.00002 1.90466 A23 1.93403 0.00000 0.00002 0.00002 0.00004 1.93407 A24 1.79033 0.00000 -0.00000 -0.00002 -0.00002 1.79031 A25 1.93030 -0.00000 -0.00003 0.00000 -0.00002 1.93028 A26 1.91481 -0.00000 0.00000 -0.00001 -0.00001 1.91480 A27 2.01318 0.00001 -0.00001 0.00002 0.00000 2.01318 A28 1.85705 -0.00001 0.00000 -0.00002 -0.00002 1.85704 A29 1.87652 -0.00000 0.00001 -0.00001 -0.00001 1.87652 A30 1.92210 0.00000 -0.00002 -0.00000 -0.00003 1.92208 A31 1.89698 -0.00000 0.00002 0.00000 0.00002 1.89700 A32 1.89452 0.00000 0.00001 0.00002 0.00003 1.89455 A33 1.92614 0.00001 -0.00004 0.00002 -0.00001 1.92613 A34 1.93884 -0.00000 0.00001 0.00000 0.00002 1.93886 A35 1.91470 -0.00001 0.00000 -0.00001 -0.00001 1.91469 A36 1.91394 -0.00000 -0.00001 -0.00000 -0.00002 1.91392 A37 1.88644 -0.00000 0.00001 -0.00001 0.00000 1.88644 A38 1.88253 0.00000 0.00003 -0.00001 0.00002 1.88255 A39 1.95573 0.00000 0.00000 0.00000 0.00001 1.95573 A40 1.92379 0.00000 0.00002 0.00002 0.00004 1.92383 A41 1.94455 -0.00000 -0.00001 -0.00001 -0.00002 1.94452 A42 1.92789 -0.00000 -0.00000 -0.00001 -0.00001 1.92788 A43 1.90552 0.00000 0.00001 -0.00000 0.00001 1.90553 A44 1.88867 0.00000 -0.00004 0.00002 -0.00002 1.88866 A45 1.87183 -0.00000 0.00002 -0.00002 -0.00000 1.87182 A46 1.91797 -0.00000 -0.00003 -0.00001 -0.00004 1.91793 A47 1.85810 0.00000 0.00002 0.00000 0.00002 1.85812 A48 1.75967 -0.00001 0.00003 -0.00002 0.00001 1.75968 A49 1.89092 -0.00000 -0.00005 -0.00000 -0.00005 1.89087 A50 1.89806 -0.00000 -0.00007 -0.00000 -0.00007 1.89799 A51 2.16506 0.00000 0.00003 0.00000 0.00003 2.16509 A52 1.85068 0.00000 0.00004 0.00002 0.00006 1.85074 A53 1.87903 0.00001 0.00005 0.00004 0.00009 1.87912 D1 -2.93869 0.00000 0.00046 0.00006 0.00052 -2.93817 D2 0.99748 0.00001 0.00042 0.00009 0.00051 0.99799 D3 -0.94825 0.00000 0.00047 0.00005 0.00052 -0.94773 D4 1.35835 -0.00000 -0.00078 0.00011 -0.00067 1.35767 D5 -2.55047 0.00000 -0.00081 0.00015 -0.00066 -2.55113 D6 -0.55973 -0.00001 -0.00075 0.00012 -0.00063 -0.56036 D7 2.14010 -0.00000 -0.00005 -0.00011 -0.00016 2.13993 D8 0.01338 -0.00001 -0.00002 -0.00013 -0.00015 0.01323 D9 -2.06638 -0.00000 -0.00006 -0.00011 -0.00017 -2.06655 D10 1.44677 -0.00000 0.00006 -0.00015 -0.00009 1.44668 D11 -2.85006 -0.00000 0.00006 -0.00017 -0.00011 -2.85017 D12 -0.73971 -0.00000 0.00008 -0.00019 -0.00011 -0.73983 D13 -2.91741 -0.00001 0.00049 -0.00023 0.00027 -2.91715 D14 1.38592 -0.00000 0.00055 -0.00022 0.00033 1.38626 D15 -0.55279 -0.00000 0.00051 -0.00023 0.00028 -0.55251 D16 -0.51392 -0.00000 0.00014 -0.00002 0.00012 -0.51380 D17 1.49329 0.00000 0.00013 -0.00002 0.00011 1.49340 D18 -2.65558 -0.00000 0.00014 -0.00004 0.00011 -2.65547 D19 1.59881 -0.00000 0.00013 -0.00003 0.00010 1.59890 D20 -2.67717 -0.00000 0.00012 -0.00004 0.00008 -2.67708 D21 -0.54285 -0.00000 0.00013 -0.00005 0.00009 -0.54277 D22 -2.52744 0.00000 0.00011 0.00000 0.00011 -2.52733 D23 -0.52023 0.00000 0.00010 -0.00001 0.00009 -0.52014 D24 1.61409 0.00000 0.00011 -0.00002 0.00010 1.61418 D25 0.27343 0.00000 -0.00022 -0.00007 -0.00028 0.27315 D26 -1.88772 -0.00000 -0.00021 -0.00008 -0.00029 -1.88801 D27 2.33699 -0.00000 -0.00021 -0.00009 -0.00030 2.33670 D28 1.10397 0.00000 -0.00015 0.00006 -0.00010 1.10387 D29 -1.01432 -0.00000 -0.00018 0.00005 -0.00013 -1.01445 D30 -3.09292 0.00000 -0.00019 0.00009 -0.00010 -3.09302 D31 -3.11446 -0.00000 -0.00013 0.00004 -0.00009 -3.11455 D32 1.05043 -0.00000 -0.00016 0.00004 -0.00012 1.05031 D33 -1.02817 0.00000 -0.00017 0.00008 -0.00009 -1.02826 D34 -1.07537 -0.00000 -0.00012 0.00004 -0.00009 -1.07546 D35 3.08952 -0.00000 -0.00015 0.00003 -0.00012 3.08940 D36 1.01093 0.00000 -0.00016 0.00007 -0.00009 1.01083 D37 2.60141 0.00000 -0.00002 0.00007 0.00005 2.60146 D38 0.54766 0.00000 -0.00002 0.00009 0.00007 0.54773 D39 -1.49330 0.00000 -0.00002 0.00012 0.00010 -1.49319 D40 0.55984 0.00000 -0.00002 0.00008 0.00006 0.55990 D41 -1.49392 0.00000 -0.00002 0.00010 0.00008 -1.49384 D42 2.74831 0.00000 -0.00001 0.00013 0.00011 2.74843 D43 -1.52104 -0.00000 -0.00004 0.00008 0.00005 -1.52100 D44 2.70839 0.00000 -0.00004 0.00010 0.00007 2.70845 D45 0.66743 0.00000 -0.00003 0.00013 0.00010 0.66753 D46 1.63690 -0.00000 -0.00007 -0.00013 -0.00020 1.63670 D47 -2.50937 0.00000 -0.00011 -0.00014 -0.00025 -2.50961 D48 -0.48228 -0.00000 -0.00009 -0.00013 -0.00022 -0.48250 D49 -2.53713 -0.00000 -0.00007 -0.00012 -0.00019 -2.53732 D50 -0.40021 0.00000 -0.00011 -0.00013 -0.00024 -0.40045 D51 1.62687 -0.00000 -0.00009 -0.00012 -0.00021 1.62666 D52 -0.48514 -0.00000 -0.00010 -0.00013 -0.00023 -0.48537 D53 1.65178 0.00000 -0.00014 -0.00014 -0.00028 1.65150 D54 -2.60432 -0.00000 -0.00012 -0.00013 -0.00025 -2.60457 D55 1.14723 -0.00000 -0.00014 -0.00005 -0.00019 1.14703 D56 -2.99460 0.00000 -0.00016 -0.00003 -0.00019 -2.99479 D57 -0.94660 -0.00000 -0.00013 -0.00005 -0.00017 -0.94677 D58 -0.95455 -0.00000 -0.00012 -0.00004 -0.00015 -0.95471 D59 1.18681 0.00000 -0.00013 -0.00002 -0.00015 1.18666 D60 -3.04838 -0.00000 -0.00010 -0.00003 -0.00013 -3.04851 D61 -3.02786 -0.00000 -0.00013 -0.00006 -0.00018 -3.02805 D62 -0.88650 0.00000 -0.00015 -0.00004 -0.00018 -0.88668 D63 1.16150 -0.00000 -0.00012 -0.00005 -0.00016 1.16134 D64 0.08298 -0.00000 0.00021 0.00013 0.00033 0.08331 D65 2.27639 0.00001 0.00018 0.00013 0.00031 2.27670 D66 -1.93198 0.00000 0.00019 0.00014 0.00033 -1.93165 D67 -1.70849 0.00001 0.00105 0.00014 0.00119 -1.70730 D68 2.62537 0.00001 0.00104 0.00014 0.00118 2.62655 D69 0.26110 0.00000 0.00103 0.00013 0.00115 0.26225 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.844163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6491 -DE/DX = 0.0 ! ! R4 R(1,20) 1.6377 -DE/DX = 0.0 ! ! R5 R(4,10) 1.3957 -DE/DX = 0.0 ! ! R6 R(5,8) 1.3977 -DE/DX = 0.0 ! ! R7 R(5,25) 1.6392 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5272 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4177 -DE/DX = 0.0 ! ! R10 R(6,12) 1.5244 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5264 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0858 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0803 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5341 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0828 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5232 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4211 -DE/DX = 0.0 ! ! R19 R(9,17) 1.0871 -DE/DX = 0.0 ! ! R20 R(10,18) 1.083 -DE/DX = 0.0 ! ! R21 R(10,19) 1.0864 -DE/DX = 0.0 ! ! R22 R(12,22) 1.0886 -DE/DX = 0.0 ! ! R23 R(12,23) 1.0826 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0859 -DE/DX = 0.0 ! ! R25 R(20,21) 0.9504 -DE/DX = 0.0 ! ! R26 R(25,26) 1.468 -DE/DX = 0.0 ! ! R27 R(25,27) 1.6381 -DE/DX = 0.0 ! ! R28 R(25,28) 1.4809 -DE/DX = 0.0 ! ! R29 R(27,29) 0.947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.9583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.3024 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.4823 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0833 -DE/DX = 0.0 ! ! A5 A(3,1,20) 106.8416 -DE/DX = 0.0 ! ! A6 A(4,1,20) 98.4545 -DE/DX = 0.0 ! ! A7 A(1,4,10) 120.9227 -DE/DX = 0.0 ! ! A8 A(8,5,25) 121.4137 -DE/DX = 0.0 ! ! A9 A(7,6,11) 105.2326 -DE/DX = 0.0 ! ! A10 A(7,6,12) 114.4423 -DE/DX = 0.0 ! ! A11 A(7,6,13) 111.1159 -DE/DX = 0.0 ! ! A12 A(11,6,12) 110.1421 -DE/DX = 0.0 ! ! A13 A(11,6,13) 106.9146 -DE/DX = 0.0 ! ! A14 A(12,6,13) 108.7051 -DE/DX = 0.0 ! ! A15 A(6,7,8) 103.2943 -DE/DX = 0.0 ! ! A16 A(6,7,14) 110.5094 -DE/DX = 0.0 ! ! A17 A(6,7,15) 114.282 -DE/DX = 0.0 ! ! A18 A(8,7,14) 107.7415 -DE/DX = 0.0 ! ! A19 A(8,7,15) 112.6308 -DE/DX = 0.0 ! ! A20 A(14,7,15) 108.1779 -DE/DX = 0.0 ! ! A21 A(5,8,7) 113.6667 -DE/DX = 0.0 ! ! A22 A(5,8,9) 109.1302 -DE/DX = 0.0 ! ! A23 A(5,8,16) 110.812 -DE/DX = 0.0 ! ! A24 A(7,8,9) 102.5785 -DE/DX = 0.0 ! ! A25 A(7,8,16) 110.5983 -DE/DX = 0.0 ! ! A26 A(9,8,16) 109.7106 -DE/DX = 0.0 ! ! A27 A(8,9,10) 115.3468 -DE/DX = 0.0 ! ! A28 A(8,9,11) 106.4013 -DE/DX = 0.0 ! ! A29 A(8,9,17) 107.5168 -DE/DX = 0.0 ! ! A30 A(10,9,11) 110.1284 -DE/DX = 0.0 ! ! A31 A(10,9,17) 108.6887 -DE/DX = 0.0 ! ! A32 A(11,9,17) 108.5482 -DE/DX = 0.0 ! ! A33 A(4,10,9) 110.3596 -DE/DX = 0.0 ! ! A34 A(4,10,18) 111.0874 -DE/DX = 0.0 ! ! A35 A(4,10,19) 109.7041 -DE/DX = 0.0 ! ! A36 A(9,10,18) 109.6607 -DE/DX = 0.0 ! ! A37 A(9,10,19) 108.0849 -DE/DX = 0.0 ! ! A38 A(18,10,19) 107.8611 -DE/DX = 0.0 ! ! A39 A(6,11,9) 112.0548 -DE/DX = 0.0 ! ! A40 A(6,12,22) 110.2252 -DE/DX = 0.0 ! ! A41 A(6,12,23) 111.4142 -DE/DX = 0.0 ! ! A42 A(6,12,24) 110.4602 -DE/DX = 0.0 ! ! A43 A(22,12,23) 109.1783 -DE/DX = 0.0 ! ! A44 A(22,12,24) 108.213 -DE/DX = 0.0 ! ! A45 A(23,12,24) 107.2478 -DE/DX = 0.0 ! ! A46 A(1,20,21) 109.8917 -DE/DX = 0.0 ! ! A47 A(5,25,26) 106.4613 -DE/DX = 0.0 ! ! A48 A(5,25,27) 100.8216 -DE/DX = 0.0 ! ! A49 A(5,25,28) 108.342 -DE/DX = 0.0 ! ! A50 A(26,25,27) 108.7509 -DE/DX = 0.0 ! ! A51 A(26,25,28) 124.049 -DE/DX = 0.0 ! ! A52 A(27,25,28) 106.036 -DE/DX = 0.0 ! ! A53 A(25,27,29) 107.6605 -DE/DX = 0.0 ! ! D1 D(2,1,4,10) -168.3747 -DE/DX = 0.0 ! ! D2 D(3,1,4,10) 57.1517 -DE/DX = 0.0 ! ! D3 D(20,1,4,10) -54.3309 -DE/DX = 0.0 ! ! D4 D(2,1,20,21) 77.8275 -DE/DX = 0.0 ! ! D5 D(3,1,20,21) -146.1313 -DE/DX = 0.0 ! ! D6 D(4,1,20,21) -32.0702 -DE/DX = 0.0 ! ! D7 D(1,4,10,9) 122.6186 -DE/DX = 0.0 ! ! D8 D(1,4,10,18) 0.7667 -DE/DX = 0.0 ! ! D9 D(1,4,10,19) -118.3948 -DE/DX = 0.0 ! ! D10 D(25,5,8,7) 82.894 -DE/DX = 0.0 ! ! D11 D(25,5,8,9) -163.2964 -DE/DX = 0.0 ! ! D12 D(25,5,8,16) -42.3825 -DE/DX = 0.0 ! ! D13 D(8,5,25,26) -167.1554 -DE/DX = 0.0 ! ! D14 D(8,5,25,27) 79.4074 -DE/DX = 0.0 ! ! D15 D(8,5,25,28) -31.6725 -DE/DX = 0.0 ! ! D16 D(11,6,7,8) -29.4452 -DE/DX = 0.0 ! ! D17 D(11,6,7,14) 85.5593 -DE/DX = 0.0 ! ! D18 D(11,6,7,15) -152.1533 -DE/DX = 0.0 ! ! D19 D(12,6,7,8) 91.6049 -DE/DX = 0.0 ! ! D20 D(12,6,7,14) -153.3905 -DE/DX = 0.0 ! ! D21 D(12,6,7,15) -31.1031 -DE/DX = 0.0 ! ! D22 D(13,6,7,8) -144.8116 -DE/DX = 0.0 ! ! D23 D(13,6,7,14) -29.807 -DE/DX = 0.0 ! ! D24 D(13,6,7,15) 92.4803 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 15.6665 -DE/DX = 0.0 ! ! D26 D(12,6,11,9) -108.1584 -DE/DX = 0.0 ! ! D27 D(13,6,11,9) 133.9 -DE/DX = 0.0 ! ! D28 D(7,6,12,22) 63.2528 -DE/DX = 0.0 ! ! D29 D(7,6,12,23) -58.1161 -DE/DX = 0.0 ! ! D30 D(7,6,12,24) -177.211 -DE/DX = 0.0 ! ! D31 D(11,6,12,22) -178.4457 -DE/DX = 0.0 ! ! D32 D(11,6,12,23) 60.1854 -DE/DX = 0.0 ! ! D33 D(11,6,12,24) -58.9095 -DE/DX = 0.0 ! ! D34 D(13,6,12,22) -61.6144 -DE/DX = 0.0 ! ! D35 D(13,6,12,23) 177.0166 -DE/DX = 0.0 ! ! D36 D(13,6,12,24) 57.9217 -DE/DX = 0.0 ! ! D37 D(6,7,8,5) 149.05 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 31.3785 -DE/DX = 0.0 ! ! D39 D(6,7,8,16) -85.5596 -DE/DX = 0.0 ! ! D40 D(14,7,8,5) 32.0763 -DE/DX = 0.0 ! ! D41 D(14,7,8,9) -85.5952 -DE/DX = 0.0 ! ! D42 D(14,7,8,16) 157.4667 -DE/DX = 0.0 ! ! D43 D(15,7,8,5) -87.1493 -DE/DX = 0.0 ! ! D44 D(15,7,8,9) 155.1792 -DE/DX = 0.0 ! ! D45 D(15,7,8,16) 38.2412 -DE/DX = 0.0 ! ! D46 D(5,8,9,10) 93.7875 -DE/DX = 0.0 ! ! D47 D(5,8,9,11) -143.776 -DE/DX = 0.0 ! ! D48 D(5,8,9,17) -27.6326 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -145.3669 -DE/DX = 0.0 ! ! D50 D(7,8,9,11) -22.9305 -DE/DX = 0.0 ! ! D51 D(7,8,9,17) 93.213 -DE/DX = 0.0 ! ! D52 D(16,8,9,10) -27.7964 -DE/DX = 0.0 ! ! D53 D(16,8,9,11) 94.64 -DE/DX = 0.0 ! ! D54 D(16,8,9,17) -149.2165 -DE/DX = 0.0 ! ! D55 D(8,9,10,4) 65.7312 -DE/DX = 0.0 ! ! D56 D(8,9,10,18) -171.5778 -DE/DX = 0.0 ! ! D57 D(8,9,10,19) -54.236 -DE/DX = 0.0 ! ! D58 D(11,9,10,4) -54.6919 -DE/DX = 0.0 ! ! D59 D(11,9,10,18) 67.9991 -DE/DX = 0.0 ! ! D60 D(11,9,10,19) -174.6591 -DE/DX = 0.0 ! ! D61 D(17,9,10,4) -173.4837 -DE/DX = 0.0 ! ! D62 D(17,9,10,18) -50.7927 -DE/DX = 0.0 ! ! D63 D(17,9,10,19) 66.5491 -DE/DX = 0.0 ! ! D64 D(8,9,11,6) 4.7544 -DE/DX = 0.0 ! ! D65 D(10,9,11,6) 130.4278 -DE/DX = 0.0 ! ! D66 D(17,9,11,6) -110.6943 -DE/DX = 0.0 ! ! D67 D(5,25,27,29) -97.889 -DE/DX = 0.0 ! ! D68 D(26,25,27,29) 150.4226 -DE/DX = 0.0 ! ! D69 D(28,25,27,29) 14.9597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.877760 -8.348760 2.221109 2 8 0 1.855705 -7.287917 2.256676 3 8 0 2.554975 -9.778917 2.375305 4 8 0 4.009270 -7.900448 3.333850 5 8 0 7.437425 -6.968290 5.290592 6 6 0 6.317542 -5.413681 2.226751 7 6 0 6.977656 -5.261973 3.595501 8 6 0 6.514063 -6.506065 4.348592 9 6 0 6.377565 -7.543957 3.227137 10 6 0 5.244438 -8.546839 3.401205 11 8 0 6.201743 -6.811736 2.021956 12 6 0 4.949876 -4.750879 2.109134 13 1 0 6.960083 -5.030284 1.437120 14 1 0 8.058355 -5.313841 3.504493 15 1 0 6.726400 -4.346371 4.110860 16 1 0 5.548450 -6.335579 4.807915 17 1 0 7.317398 -8.087091 3.167803 18 1 0 5.321899 -9.318904 2.645688 19 1 0 5.358266 -9.018986 4.373012 20 8 0 3.798285 -8.212712 0.873398 21 1 0 4.434407 -7.515577 0.985321 22 1 0 5.041183 -3.673887 2.238949 23 1 0 4.257354 -5.140299 2.844542 24 1 0 4.519609 -4.939459 1.130107 25 15 0 7.524057 -6.317653 6.792621 26 8 0 8.773460 -6.808222 7.387023 27 8 0 6.263593 -7.065073 7.524723 28 8 0 7.154686 -4.886432 6.702522 29 1 0 5.525495 -6.472169 7.502094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.473516 0.000000 3 O 1.474217 2.590006 0.000000 4 O 1.649087 2.484620 2.561723 0.000000 5 O 5.667271 6.361006 6.343251 4.055861 0.000000 6 C 4.521816 4.839591 5.764916 3.569005 3.613594 7 C 5.312848 5.668446 6.438304 3.980117 2.448722 8 C 4.598305 5.166014 5.502709 3.041053 1.397716 9 C 3.729402 4.631908 4.509197 2.397353 2.390092 10 C 2.651986 3.791879 3.131086 1.395708 3.297087 11 O 3.667556 4.378342 4.714651 2.777283 3.497913 12 C 4.153427 4.004026 5.575622 3.507771 4.607220 13 H 5.319049 5.641210 6.544820 4.532408 4.339696 14 H 6.139737 6.627736 7.176291 4.807780 2.512549 15 H 5.865348 5.984510 7.065797 4.540706 2.961719 16 H 4.228126 4.588260 5.170596 2.644005 2.049762 17 H 4.546987 5.594544 5.115760 3.317548 2.402572 18 H 2.663694 4.036179 2.817904 2.051483 4.122663 19 H 3.351537 4.443355 3.525162 2.037345 3.061080 20 O 1.637743 2.557796 2.500908 2.489146 5.856921 21 H 2.155114 2.884072 3.253771 2.417530 5.277593 22 H 5.151228 4.817550 6.593270 4.486365 5.089949 23 H 3.547700 3.275022 4.963371 2.814142 4.408805 24 H 3.938183 3.725694 5.369419 3.726176 5.471694 25 P 6.827312 7.324371 7.495652 5.179003 1.639185 26 O 7.988693 8.625885 8.521262 6.349700 2.491112 27 O 6.421841 6.872514 6.901834 4.831485 2.525587 28 O 7.096681 7.322013 7.988652 5.506895 2.531328 29 H 6.198459 6.453465 6.785465 4.659741 2.965190 6 7 8 9 10 6 C 0.000000 7 C 1.527168 0.000000 8 C 2.394605 1.526378 0.000000 9 C 2.354240 2.388148 1.534117 0.000000 10 C 3.513911 3.719158 2.583457 1.523171 0.000000 11 O 1.417712 2.340908 2.367322 1.421099 2.414403 12 C 1.524352 2.565617 3.246926 3.330091 4.020638 13 H 1.087828 2.170852 3.294470 3.140388 4.378039 14 H 2.161718 1.085764 2.125732 2.806313 4.287315 15 H 2.203675 1.080301 2.183090 3.335747 4.510405 16 H 2.846718 2.159909 1.082798 2.155567 2.638357 17 H 3.005396 2.877437 2.130552 1.087107 2.136120 18 H 4.051861 4.483567 3.497600 2.145450 1.083001 19 H 4.304052 4.164384 2.766087 2.127842 1.086410 20 O 4.001599 5.121046 4.729173 3.555279 2.931350 21 H 3.083068 4.284844 4.081137 2.966885 2.748845 22 H 2.157806 2.848188 3.826382 4.211872 5.013762 23 H 2.168128 2.824675 3.036482 3.227886 3.590088 24 H 2.158721 3.496309 4.097652 3.825303 4.323940 25 P 4.808327 3.410951 2.651200 3.940931 4.654850 26 O 5.882575 4.471179 3.798452 4.856570 5.600315 27 O 5.549640 4.381762 3.234661 4.325687 4.498634 28 O 4.583812 3.134637 2.928241 4.443496 5.286428 29 H 5.438472 4.339909 3.304995 4.488876 4.604404 11 12 13 14 15 11 O 0.000000 12 C 2.412861 0.000000 13 H 2.022544 2.137896 0.000000 14 H 2.808667 3.453490 2.358100 0.000000 15 H 3.273654 2.706764 2.769698 1.754361 0.000000 16 H 2.900877 3.186375 3.880562 3.007072 2.414622 17 H 2.045528 4.225665 3.530865 2.890205 3.902770 18 H 2.729297 4.614450 4.747267 4.926080 5.370795 19 H 3.333297 4.848573 5.205288 4.666145 4.875843 20 O 3.009739 3.851948 4.521349 5.785699 5.831262 21 H 2.166444 3.028567 3.572092 4.932227 5.006605 22 H 3.352622 1.088623 2.482925 3.659833 2.606960 23 H 2.692767 1.082617 3.049210 3.861769 2.886187 24 H 2.670279 1.085904 2.461386 4.277919 3.755871 25 P 4.975126 5.569222 5.536856 3.479209 3.422579 26 O 5.949596 6.834366 6.469215 4.221207 4.580874 27 O 5.508943 6.034065 6.456344 4.738168 4.388621 28 O 5.150009 5.096938 5.270961 3.350625 2.681755 29 H 5.532136 5.690184 6.396951 4.872157 4.178715 16 17 18 19 20 16 H 0.000000 17 H 2.981097 0.000000 18 H 3.691448 2.402496 0.000000 19 H 2.725066 2.481765 1.753546 0.000000 20 O 4.697567 4.202884 2.585744 3.915471 0.000000 21 H 4.152796 3.660805 2.607000 3.819712 0.950356 22 H 3.733833 5.051761 5.666609 5.764100 4.900047 23 H 2.636373 4.260511 4.316659 4.311896 3.679114 24 H 4.066195 4.678399 4.703212 5.278477 3.361607 25 P 2.800428 4.038926 5.572617 4.224022 7.246366 26 O 4.156426 4.642999 6.379425 5.063131 8.315785 27 O 2.902522 4.597584 5.456330 3.817156 7.185746 28 O 2.875683 4.771261 6.282024 5.072647 7.503883 29 H 2.697736 4.960339 5.632942 4.037994 7.067698 21 22 23 24 25 21 H 0.000000 22 H 4.086360 0.000000 23 H 3.021588 1.769602 0.000000 24 H 2.581590 1.761602 1.745967 0.000000 25 P 6.686231 5.821519 5.257836 6.556690 0.000000 26 O 7.765921 7.089190 6.619012 7.793364 1.467985 27 O 6.805340 6.397955 5.443698 6.960663 1.638102 28 O 6.855561 5.085336 4.831459 6.164272 1.480859 29 H 6.689357 5.980437 5.007480 6.630477 2.126376 26 27 28 29 26 O 0.000000 27 O 2.526730 0.000000 28 O 2.604274 2.493298 0.000000 29 H 3.267330 0.947014 2.410008 0.000000 Stoichiometry C6H12O9P2(2-) Framework group C1[X(C6H12O9P2)] Deg. of freedom 81 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 15 0 3.311662 0.825584 0.285485 2 8 0 3.656551 0.421494 1.659898 3 8 0 3.820647 2.060139 -0.339113 4 8 0 1.663953 0.797669 0.224148 5 8 0 -2.217658 0.164731 -0.767061 6 6 0 0.220178 -2.439748 -0.191121 7 6 0 -1.213465 -1.941065 -0.023115 8 6 0 -1.083895 -0.431453 -0.207815 9 6 0 0.084361 -0.314734 -1.195271 10 6 0 0.989858 0.893448 -0.994221 11 8 0 0.835503 -1.514765 -1.071853 12 6 0 1.011690 -2.533605 1.108244 13 1 0 0.242653 -3.409195 -0.684107 14 1 0 -1.843875 -2.319248 -0.822143 15 1 0 -1.668675 -2.206933 0.919831 16 1 0 -0.820283 0.045569 0.727818 17 1 0 -0.336644 -0.271726 -2.196623 18 1 0 1.686428 0.968196 -1.820112 19 1 0 0.368988 1.784948 -1.000239 20 8 0 3.612388 -0.395694 -0.763441 21 1 0 2.919366 -1.043976 -0.712195 22 1 0 0.555853 -3.263785 1.774689 23 1 0 1.061643 -1.575953 1.610704 24 1 0 2.032341 -2.846415 0.909227 25 15 0 -3.509786 0.574881 0.154409 26 8 0 -4.606140 0.872349 -0.775376 27 8 0 -2.983608 1.978738 0.814485 28 8 0 -3.609966 -0.390704 1.272691 29 1 0 -2.651663 1.782839 1.679512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7359044 0.2030522 0.1819979 SCF density gives NOpUse= 1 NOpAll= 1. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.80553 -79.79047 -20.35830 -20.33031 -20.32911 Alpha occ. eigenvalues -- -20.31808 -20.31078 -20.23593 -20.23220 -20.21726 Alpha occ. eigenvalues -- -20.21654 -11.08305 -11.06412 -11.06234 -11.05085 Alpha occ. eigenvalues -- -11.01684 -11.00928 -7.32882 -7.31349 -5.22755 Alpha occ. eigenvalues -- -5.22702 -5.22643 -5.21253 -5.21158 -5.21084 Alpha occ. eigenvalues -- -1.18911 -1.16792 -1.15374 -1.11594 -1.09463 Alpha occ. eigenvalues -- -1.03433 -1.02026 -0.99711 -0.97815 -0.85794 Alpha occ. eigenvalues -- -0.83025 -0.75640 -0.67421 -0.60404 -0.57869 Alpha occ. eigenvalues -- -0.54257 -0.51370 -0.48713 -0.47393 -0.45938 Alpha occ. eigenvalues -- -0.44045 -0.42526 -0.41502 -0.39091 -0.38064 Alpha occ. eigenvalues -- -0.37414 -0.35819 -0.35557 -0.34040 -0.33361 Alpha occ. eigenvalues -- -0.32722 -0.32087 -0.31659 -0.29909 -0.28436 Alpha occ. eigenvalues -- -0.28004 -0.27370 -0.25706 -0.24734 -0.23170 Alpha occ. eigenvalues -- -0.22583 -0.21996 -0.21275 -0.20429 -0.20079 Alpha occ. eigenvalues -- -0.18534 -0.17956 -0.17791 -0.16194 -0.15608 Alpha occ. eigenvalues -- -0.14015 Alpha virt. eigenvalues -- 0.42417 0.44057 0.46260 0.47999 0.49132 Alpha virt. eigenvalues -- 0.50332 0.50672 0.51332 0.52570 0.52979 Alpha virt. eigenvalues -- 0.53542 0.55242 0.56080 0.57006 0.57818 Alpha virt. eigenvalues -- 0.59140 0.59887 0.60913 0.61796 0.62351 Alpha virt. eigenvalues -- 0.63654 0.65376 0.65831 0.67671 0.69080 Alpha virt. eigenvalues -- 0.69914 0.72347 0.73897 0.75252 0.78946 Alpha virt. eigenvalues -- 0.80009 0.81753 0.82895 0.84567 0.86146 Alpha virt. eigenvalues -- 0.91363 0.91708 0.92674 0.97302 0.98185 Alpha virt. eigenvalues -- 1.01543 1.03845 1.04749 1.08094 1.09613 Alpha virt. eigenvalues -- 1.10380 1.11453 1.12925 1.14338 1.15612 Alpha virt. eigenvalues -- 1.17526 1.18799 1.19810 1.20746 1.23615 Alpha virt. eigenvalues -- 1.24888 1.25629 1.28094 1.30157 1.30410 Alpha virt. eigenvalues -- 1.32094 1.32935 1.33650 1.34408 1.34976 Alpha virt. eigenvalues -- 1.36285 1.36860 1.37521 1.38242 1.38570 Alpha virt. eigenvalues -- 1.40637 1.41384 1.43548 1.44283 1.45874 Alpha virt. eigenvalues -- 1.47013 1.47813 1.48933 1.50045 1.52061 Alpha virt. eigenvalues -- 1.54188 1.54715 1.56035 1.57564 1.58030 Alpha virt. eigenvalues -- 1.59721 1.60236 1.61961 1.62389 1.63653 Alpha virt. eigenvalues -- 1.65499 1.67163 1.68030 1.68924 1.70564 Alpha virt. eigenvalues -- 1.72623 1.74149 1.76076 1.78556 1.80288 Alpha virt. eigenvalues -- 1.81315 1.82471 1.83787 1.84956 1.86441 Alpha virt. eigenvalues -- 1.86794 1.87703 1.89571 1.91981 1.95125 Alpha virt. eigenvalues -- 1.96028 2.00860 2.03410 2.04352 2.06452 Alpha virt. eigenvalues -- 2.09163 2.09796 2.11931 2.15935 2.17030 Alpha virt. eigenvalues -- 2.19797 2.20624 2.24155 2.26834 2.28909 Alpha virt. eigenvalues -- 2.29461 2.30257 2.33357 2.33670 2.34028 Alpha virt. eigenvalues -- 2.35510 2.36806 2.37867 2.38786 2.39859 Alpha virt. eigenvalues -- 2.40989 2.41174 2.41818 2.42290 2.42781 Alpha virt. eigenvalues -- 2.44585 2.45311 2.45656 2.46316 2.47734 Alpha virt. eigenvalues -- 2.51049 2.53645 2.57009 2.59019 2.60305 Alpha virt. eigenvalues -- 2.61938 2.62806 2.64262 2.67837 2.69269 Alpha virt. eigenvalues -- 2.71245 2.71637 2.74792 2.76742 2.78576 Alpha virt. eigenvalues -- 2.79993 2.81283 2.83389 2.85056 2.87404 Alpha virt. eigenvalues -- 2.88765 2.91042 2.93135 2.93894 2.97072 Alpha virt. eigenvalues -- 2.98175 3.01001 3.02012 3.07215 3.08365 Alpha virt. eigenvalues -- 3.10370 3.12558 3.15815 3.17920 3.19484 Alpha virt. eigenvalues -- 3.21969 3.26386 3.30409 3.33006 3.36473 Alpha virt. eigenvalues -- 3.39183 3.43536 3.44296 3.47200 3.50092 Alpha virt. eigenvalues -- 3.50788 3.55087 3.58141 3.66163 4.15225 Alpha virt. eigenvalues -- 4.17031 4.39958 4.45729 4.47927 4.50277 Alpha virt. eigenvalues -- 4.64511 4.66601 4.70650 4.75981 4.76671 Alpha virt. eigenvalues -- 4.89705 4.95863 5.01713 5.19050 5.24888 Alpha virt. eigenvalues -- 5.34795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.806403 0.609009 0.605732 0.217469 0.000008 0.000000 2 O 0.609009 8.315209 -0.031876 -0.040642 -0.000000 0.000015 3 O 0.605732 -0.031876 8.324909 -0.034389 0.000000 0.000000 4 O 0.217469 -0.040642 -0.034389 8.568424 0.000041 -0.000368 5 O 0.000008 -0.000000 0.000000 0.000041 8.558501 0.002649 6 C 0.000000 0.000015 0.000000 -0.000368 0.002649 4.791770 7 C -0.000005 0.000001 0.000000 -0.000574 -0.042745 0.331810 8 C -0.000630 -0.000002 -0.000003 -0.002537 0.177696 -0.066735 9 C 0.003575 -0.000013 0.000223 -0.060237 -0.043807 -0.043357 10 C -0.017104 0.000378 -0.000979 0.198167 0.001598 0.003474 11 O -0.001182 -0.000018 -0.000004 0.003624 0.001420 0.198683 12 C -0.002183 -0.000457 -0.000001 -0.000335 -0.000010 0.348843 13 H -0.000001 -0.000000 -0.000000 0.000014 -0.000057 0.411876 14 H 0.000000 0.000000 -0.000000 -0.000004 0.002763 -0.037391 15 H 0.000003 0.000000 0.000000 -0.000001 0.000905 -0.034791 16 H 0.000195 -0.000015 0.000002 0.006358 -0.035676 0.002322 17 H 0.000271 0.000000 0.000003 0.003050 0.004152 0.002560 18 H -0.004993 -0.000058 0.002788 -0.034872 -0.000079 -0.000097 19 H -0.001288 -0.000039 -0.000152 -0.035016 0.002223 -0.000129 20 O 0.258149 -0.039045 -0.040398 -0.038675 0.000000 0.000019 21 H -0.006713 -0.001167 0.000777 0.005599 -0.000001 -0.002021 22 H 0.000109 0.000001 0.000000 0.000045 -0.000001 -0.035776 23 H 0.000583 0.001399 -0.000000 0.003344 -0.000001 -0.027582 24 H 0.000126 0.000137 0.000000 -0.000157 0.000000 -0.035278 25 P -0.000004 0.000000 -0.000000 -0.000059 0.245871 0.000262 26 O 0.000000 0.000000 0.000000 -0.000000 -0.041552 -0.000001 27 O 0.000000 -0.000000 0.000000 0.000000 -0.037214 -0.000000 28 O -0.000000 -0.000000 0.000000 0.000000 -0.037256 0.000261 29 H 0.000000 0.000000 0.000000 -0.000001 0.000838 -0.000001 7 8 9 10 11 12 1 P -0.000005 -0.000630 0.003575 -0.017104 -0.001182 -0.002183 2 O 0.000001 -0.000002 -0.000013 0.000378 -0.000018 -0.000457 3 O 0.000000 -0.000003 0.000223 -0.000979 -0.000004 -0.000001 4 O -0.000574 -0.002537 -0.060237 0.198167 0.003624 -0.000335 5 O -0.042745 0.177696 -0.043807 0.001598 0.001420 -0.000010 6 C 0.331810 -0.066735 -0.043357 0.003474 0.198683 0.348843 7 C 5.262880 0.351318 -0.100312 0.005225 -0.046293 -0.055622 8 C 0.351318 4.793400 0.369041 -0.032472 -0.037399 -0.003026 9 C -0.100312 0.369041 4.907800 0.337879 0.173487 0.002908 10 C 0.005225 -0.032472 0.337879 4.820675 -0.049117 0.000765 11 O -0.046293 -0.037399 0.173487 -0.049117 8.570478 -0.056221 12 C -0.055622 -0.003026 0.002908 0.000765 -0.056221 5.179184 13 H -0.043712 0.005758 0.002074 -0.000265 -0.041908 -0.064336 14 H 0.391016 -0.042731 -0.000183 0.000001 0.002289 0.004595 15 H 0.388898 -0.022805 0.004711 -0.000049 0.002308 -0.002198 16 H -0.049819 0.398812 -0.045558 -0.008034 0.002548 0.000224 17 H -0.002848 -0.049750 0.394209 -0.051447 -0.037917 -0.000291 18 H -0.000250 0.004875 -0.042103 0.395051 -0.001583 0.000012 19 H 0.000149 -0.008425 -0.054229 0.399741 0.003220 0.000002 20 O -0.000006 0.000014 -0.002108 0.006598 -0.004562 0.000303 21 H 0.000145 0.000237 -0.001969 -0.002396 0.021673 -0.000121 22 H -0.003060 0.000525 -0.000183 -0.000030 0.003608 0.363997 23 H -0.003433 0.001435 0.000063 -0.000503 0.000134 0.389515 24 H 0.004455 -0.000236 0.000124 -0.000036 -0.001046 0.390658 25 P -0.005195 -0.004940 0.000390 0.000072 0.000127 -0.000039 26 O -0.000150 0.000366 -0.000020 0.000001 0.000000 0.000000 27 O -0.000039 0.000723 -0.000236 -0.000049 -0.000000 -0.000000 28 O -0.001761 0.006107 0.000378 -0.000004 -0.000001 -0.000007 29 H -0.000027 -0.000219 0.000002 0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 P -0.000001 0.000000 0.000003 0.000195 0.000271 -0.004993 2 O -0.000000 0.000000 0.000000 -0.000015 0.000000 -0.000058 3 O -0.000000 -0.000000 0.000000 0.000002 0.000003 0.002788 4 O 0.000014 -0.000004 -0.000001 0.006358 0.003050 -0.034872 5 O -0.000057 0.002763 0.000905 -0.035676 0.004152 -0.000079 6 C 0.411876 -0.037391 -0.034791 0.002322 0.002560 -0.000097 7 C -0.043712 0.391016 0.388898 -0.049819 -0.002848 -0.000250 8 C 0.005758 -0.042731 -0.022805 0.398812 -0.049750 0.004875 9 C 0.002074 -0.000183 0.004711 -0.045558 0.394209 -0.042103 10 C -0.000265 0.000001 -0.000049 -0.008034 -0.051447 0.395051 11 O -0.041908 0.002289 0.002308 0.002548 -0.037917 -0.001583 12 C -0.064336 0.004595 -0.002198 0.000224 -0.000291 0.000012 13 H 0.614918 -0.007541 0.001898 -0.000140 0.000302 -0.000004 14 H -0.007541 0.544574 -0.021370 0.004448 0.000866 0.000002 15 H 0.001898 -0.021370 0.476810 -0.003090 -0.000127 0.000002 16 H -0.000140 0.004448 -0.003090 0.535983 0.005089 0.000291 17 H 0.000302 0.000866 -0.000127 0.005089 0.581881 -0.002572 18 H -0.000004 0.000002 0.000002 0.000291 -0.002572 0.551218 19 H 0.000007 -0.000002 -0.000006 0.000256 0.004636 -0.036339 20 O -0.000011 0.000000 0.000000 0.000004 -0.000056 0.004728 21 H 0.000047 -0.000005 -0.000004 -0.000025 0.000120 -0.000315 22 H 0.001526 -0.000131 0.000818 0.000078 0.000013 0.000000 23 H 0.003882 -0.000062 0.000611 -0.000103 0.000017 0.000028 24 H -0.003814 -0.000092 0.000027 0.000025 0.000001 -0.000001 25 P -0.000006 -0.000452 0.000696 -0.002046 0.000061 -0.000016 26 O -0.000000 -0.000051 0.000007 -0.000092 -0.000019 -0.000000 27 O 0.000000 0.000001 0.000010 0.004365 0.000007 -0.000000 28 O -0.000001 -0.000197 0.005814 0.000252 -0.000002 0.000000 29 H -0.000000 0.000003 -0.000007 0.000444 0.000001 -0.000000 19 20 21 22 23 24 1 P -0.001288 0.258149 -0.006713 0.000109 0.000583 0.000126 2 O -0.000039 -0.039045 -0.001167 0.000001 0.001399 0.000137 3 O -0.000152 -0.040398 0.000777 0.000000 -0.000000 0.000000 4 O -0.035016 -0.038675 0.005599 0.000045 0.003344 -0.000157 5 O 0.002223 0.000000 -0.000001 -0.000001 -0.000001 0.000000 6 C -0.000129 0.000019 -0.002021 -0.035776 -0.027582 -0.035278 7 C 0.000149 -0.000006 0.000145 -0.003060 -0.003433 0.004455 8 C -0.008425 0.000014 0.000237 0.000525 0.001435 -0.000236 9 C -0.054229 -0.002108 -0.001969 -0.000183 0.000063 0.000124 10 C 0.399741 0.006598 -0.002396 -0.000030 -0.000503 -0.000036 11 O 0.003220 -0.004562 0.021673 0.003608 0.000134 -0.001046 12 C 0.000002 0.000303 -0.000121 0.363997 0.389515 0.390658 13 H 0.000007 -0.000011 0.000047 0.001526 0.003882 -0.003814 14 H -0.000002 0.000000 -0.000005 -0.000131 -0.000062 -0.000092 15 H -0.000006 0.000000 -0.000004 0.000818 0.000611 0.000027 16 H 0.000256 0.000004 -0.000025 0.000078 -0.000103 0.000025 17 H 0.004636 -0.000056 0.000120 0.000013 0.000017 0.000001 18 H -0.036339 0.004728 -0.000315 0.000000 0.000028 -0.000001 19 H 0.565991 0.000221 0.000097 0.000000 0.000033 -0.000002 20 O 0.000221 8.510274 0.246271 0.000003 -0.000189 0.000490 21 H 0.000097 0.246271 0.258969 0.000047 -0.000111 0.001052 22 H 0.000000 0.000003 0.000047 0.608816 -0.023129 -0.031202 23 H 0.000033 -0.000189 -0.000111 -0.023129 0.449884 -0.023234 24 H -0.000002 0.000490 0.001052 -0.031202 -0.023234 0.545266 25 P 0.000254 0.000000 -0.000000 -0.000002 -0.000006 0.000000 26 O -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 O 0.000205 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 O 0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 29 H -0.000007 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 26 27 28 29 1 P -0.000004 0.000000 0.000000 -0.000000 0.000000 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 O -0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000059 -0.000000 0.000000 0.000000 -0.000001 5 O 0.245871 -0.041552 -0.037214 -0.037256 0.000838 6 C 0.000262 -0.000001 -0.000000 0.000261 -0.000001 7 C -0.005195 -0.000150 -0.000039 -0.001761 -0.000027 8 C -0.004940 0.000366 0.000723 0.006107 -0.000219 9 C 0.000390 -0.000020 -0.000236 0.000378 0.000002 10 C 0.000072 0.000001 -0.000049 -0.000004 0.000009 11 O 0.000127 0.000000 -0.000000 -0.000001 -0.000000 12 C -0.000039 0.000000 -0.000000 -0.000007 0.000000 13 H -0.000006 -0.000000 0.000000 -0.000001 -0.000000 14 H -0.000452 -0.000051 0.000001 -0.000197 0.000003 15 H 0.000696 0.000007 0.000010 0.005814 -0.000007 16 H -0.002046 -0.000092 0.004365 0.000252 0.000444 17 H 0.000061 -0.000019 0.000007 -0.000002 0.000001 18 H -0.000016 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000254 -0.000002 0.000205 0.000000 -0.000007 20 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000002 -0.000000 -0.000000 -0.000001 0.000000 23 H -0.000006 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 P 11.787304 0.620848 0.269908 0.559868 -0.001410 26 O 0.620848 8.276842 -0.037454 -0.029096 0.000986 27 O 0.269908 -0.037454 8.440541 -0.046641 0.257391 28 O 0.559868 -0.029096 -0.046641 8.403943 0.005163 29 H -0.001410 0.000986 0.257391 0.005163 0.294729 Mulliken charges: 1 1 P 1.532468 2 O -0.812820 3 O -0.826633 4 O -0.758268 5 O -0.760267 6 C 0.188982 7 C -0.380045 8 C 0.161601 9 C 0.197450 10 C -0.007150 11 O -0.706350 12 C -0.496161 13 H 0.119493 14 H 0.159653 15 H 0.200931 16 H 0.182900 17 H 0.147790 18 H 0.164286 19 H 0.158601 20 O -0.902025 21 H 0.479812 22 H 0.113929 23 H 0.227425 24 H 0.152733 25 P 1.528513 26 O -0.790613 27 O -0.851518 28 O -0.866819 29 H 0.442105 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.532468 2 O -0.812820 3 O -0.826633 4 O -0.758268 5 O -0.760267 6 C 0.308475 7 C -0.019461 8 C 0.344501 9 C 0.345239 10 C 0.315737 11 O -0.706350 12 C -0.002075 20 O -0.422213 25 P 1.528513 26 O -0.790613 27 O -0.409413 28 O -0.866819 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 3221012206 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= 1.63D+01 NSMCal= 4465 NSMKep= 3709 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. PrSmSu: IncTry= 512 NBBP= 3709 NTPThr= 100 NPartT= 1 Incr= 37 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= 37. PRISM was handed 3220668565 working-precision words and 3709 shell-pairs IPart= 0 NShTot= 3709 NBatch= 63 AvBLen= 58.9 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 38. Electronic moments (au): -152.00000000 -0.29418637 -2.94129762 -0.63675032 -4310.25702538 -1060.89667899 -491.85505134 -7.69548177 -8.08256874 2.67670565 2136.10645627 1404.43077962 -194.12705069 -597.09245089 -4881.00647654 -1147.10044694 -244.43168982 171.59450294 -319.18412946 50.00702325 -208122.06210669 -20143.79974748 -4162.68408672 -599.07660890 -3651.15187113 486.23089433 1296.61212290 -880.11059288 254.66725414 -20860.85400131 -13440.35287900 -3279.49189712 -45.79660833 799.15276874 435.12516143 Electronic spatial extent (au): = 5863.0088 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 150.00000000 0.00000000 -0.00000000 -0.00000000 4103.40542798 960.68169030 394.56683687 -0.00000000 -0.00000000 -0.00000000 -2042.22036482 -1444.31235943 177.59063967 564.03853756 4703.43859010 1129.14493034 217.59727472 -154.56537636 328.89058531 -78.41390732 186589.95483150 16200.99128290 2474.87909689 275.58317156 3127.60922727 -666.65974286 -1223.32600157 698.78378509 -191.98180473 17131.04326170 10150.69273831 2393.64991079 289.65950378 -767.07208804 -503.72719035 Total moments (au): -2.00000000 -0.29418637 -2.94129762 -0.63675032 -206.85159740 -100.21498869 -97.28821446 -7.69548177 -8.08256874 2.67670565 93.88609146 -39.88157982 -16.53641102 -33.05391333 -177.56788645 -17.95551660 -26.83441510 17.02912658 9.70645586 -28.40688408 -21532.10727519 -3942.80846458 -1687.80498983 -323.49343734 -523.54264386 -180.42884853 73.28612133 -181.32680779 62.68544941 -3729.81073961 -3289.66014069 -885.84198633 243.86289545 32.08068070 -68.60202892 Traceless Quadrup. (au): -72.06666388 34.56994483 37.49671906 -7.69548177 -8.08256874 2.67670565 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7477 Y= -7.4760 Z= -1.6185 Tot= 7.6857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -278.2225 YY= -134.7926 ZZ= -130.8560 XY= -10.3507 XZ= -10.8713 YZ= 3.6003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9321 YY= 46.4978 ZZ= 50.4344 XY= -10.3507 XZ= -10.8713 YZ= 3.6003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.8245 YYY= -28.3862 ZZZ= -11.7700 XYY= -23.5265 XXY= -126.3860 XXZ= -12.7800 XZZ= -19.0997 YZZ= 12.1207 YYZ= 6.9087 XYZ= -20.2189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8110.0241 YYYY= -1485.0507 ZZZZ= -635.7083 XXXY= -121.8431 XXXZ= -197.1913 YYYX= -67.9582 YYYZ= 27.6031 ZZZX= -68.2964 ZZZY= 23.6103 XXYY= -1404.8256 XXZZ= -1239.0438 YYZZ= -333.6506 XXYZ= 91.8505 YYXZ= 12.0831 ZZXY= -25.8388 N-N= 1.707594174801D+03 E-N=-7.222346619099D+03 KE= 1.587202126695D+03 Entering OneElI... OneElI was handed 3221052493 working-precision words. Calculate electrostatic properties NBasis = 287 MinDer = 0 MaxDer = 0 NGrid = 29 NMatD = 1 Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.51D+01 NSMCal= 4465 NSMKep= 3378 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 97962 NTPThr= 100 NPartT= 12 Incr= 81 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= 81. PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs PRISM was handed 268295456 working-precision words and 3378 shell-pairs IPart= 0 NShTot= 8932 NBatch= 308 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 6 NShTot= 8004 NBatch= 276 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 7 NShTot= 7917 NBatch= 273 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 5 NShTot= 8207 NBatch= 283 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 11 NShTot= 7598 NBatch= 262 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 8 NShTot= 7801 NBatch= 269 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 9 NShTot= 7714 NBatch= 266 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 10 NShTot= 7685 NBatch= 265 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 8294 NBatch= 286 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 8497 NBatch= 293 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 8555 NBatch= 295 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 8758 NBatch= 302 AvBLen= 29.0 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 973. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.695874 0.172638 0.523236 2 Atom 0.325507 0.362972 -0.688480 3 Atom 0.210652 -0.476227 0.265575 4 Atom -0.770857 1.362750 -0.591892 5 Atom -1.180458 0.851335 0.329123 6 Atom 0.088268 -0.062322 -0.025946 7 Atom -0.028667 -0.006440 0.035107 8 Atom -0.186339 0.063844 0.122495 9 Atom 0.046597 -0.212678 0.166081 10 Atom 0.050928 0.141458 -0.192385 11 Atom 0.456798 -1.232364 0.775566 12 Atom -0.016705 0.031335 -0.014631 13 Atom 0.156031 -0.214597 0.058566 14 Atom 0.002240 0.096006 -0.098247 15 Atom 0.080787 0.127600 -0.208387 16 Atom 0.123261 0.064479 -0.187740 17 Atom 0.089997 0.144257 -0.234254 18 Atom -0.034167 0.162315 -0.128148 19 Atom 0.006873 -0.155055 0.148182 20 Atom 0.099469 -0.744933 0.645464 21 Atom -0.133284 -0.115342 0.248626 22 Atom 0.073408 -0.053706 -0.019703 23 Atom 0.155763 -0.204104 0.048340 24 Atom -0.256567 0.120391 0.136175 25 Atom -0.090934 -0.273659 0.364593 26 Atom -0.308292 0.373605 -0.065313 27 Atom 0.864071 0.099817 -0.963888 28 Atom 0.419407 -0.089160 -0.330247 29 Atom 0.186287 0.212878 -0.399166 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.308837 0.126348 -0.744933 2 Atom 0.127113 -0.268403 0.348127 3 Atom -0.327181 0.202535 0.490793 4 Atom 0.032099 -1.017345 0.174587 5 Atom 1.129752 -0.131537 0.222696 6 Atom -0.176099 0.141822 0.203683 7 Atom 0.016387 -0.013515 -0.021028 8 Atom 0.153872 -0.132823 0.120016 9 Atom 0.290341 -0.018900 0.040945 10 Atom -0.008774 -0.236942 0.028802 11 Atom 0.413714 0.641801 1.292633 12 Atom -0.003766 0.008482 0.044927 13 Atom 0.005315 0.005796 -0.181352 14 Atom -0.095825 -0.198660 -0.124235 15 Atom -0.053727 0.168455 0.109912 16 Atom -0.037168 -0.097959 -0.173871 17 Atom 0.007372 -0.160767 0.015379 18 Atom -0.020662 0.214365 0.024604 19 Atom 0.213994 -0.009013 0.001945 20 Atom -0.893495 0.274313 -0.749487 21 Atom -0.370352 0.049709 0.010076 22 Atom -0.134750 0.116624 0.195310 23 Atom -0.009620 -0.011419 -0.192123 24 Atom 0.133508 0.082574 -0.023658 25 Atom -0.151549 0.592222 -0.728881 26 Atom 0.200749 -0.610451 0.150295 27 Atom -0.266468 -1.028311 -0.259229 28 Atom -0.034705 0.055721 0.617922 29 Atom 0.049847 -0.266775 0.138264 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 19 11:47:57 2024, MaxMem= 3221225472 cpu: 1.3 elap: 0.1 FitSet: NAtFit= 29 NAtPot= 29 NAtFrz= 0 MDM= 33 TotChg= -2.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 15 1.80 2 8 1.40 3 8 1.40 4 8 1.40 5 8 1.40 6 6 1.50 7 6 1.50 8 6 1.50 9 6 1.50 10 6 1.50 11 8 1.40 12 6 1.50 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 8 1.40 21 1 1.20 22 1 1.20 23 1 1.20 24 1 1.20 25 15 1.80 26 8 1.40 27 8 1.40 28 8 1.40 29 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 3.311662 0.825584 0.285485 Atomic Center 2 is at 3.656551 0.421494 1.659898 Atomic Center 3 is at 3.820647 2.060139 -0.339113 Atomic Center 4 is at 1.663953 0.797669 0.224148 Atomic Center 5 is at -2.217658 0.164731 -0.767061 Atomic Center 6 is at 0.220178 -2.439748 -0.191121 Atomic Center 7 is at -1.213465 -1.941065 -0.023115 Atomic Center 8 is at -1.083895 -0.431453 -0.207815 Atomic Center 9 is at 0.084361 -0.314734 -1.195271 Atomic Center 10 is at 0.989858 0.893448 -0.994221 Atomic Center 11 is at 0.835503 -1.514765 -1.071853 Atomic Center 12 is at 1.011690 -2.533605 1.108244 Atomic Center 13 is at 0.242653 -3.409195 -0.684107 Atomic Center 14 is at -1.843875 -2.319248 -0.822143 Atomic Center 15 is at -1.668675 -2.206933 0.919831 Atomic Center 16 is at -0.820283 0.045569 0.727818 Atomic Center 17 is at -0.336644 -0.271726 -2.196623 Atomic Center 18 is at 1.686428 0.968196 -1.820112 Atomic Center 19 is at 0.368988 1.784948 -1.000239 Atomic Center 20 is at 3.612388 -0.395694 -0.763441 Atomic Center 21 is at 2.919366 -1.043976 -0.712195 Atomic Center 22 is at 0.555853 -3.263785 1.774689 Atomic Center 23 is at 1.061643 -1.575953 1.610704 Atomic Center 24 is at 2.032341 -2.846415 0.909227 Atomic Center 25 is at -3.509786 0.574881 0.154409 Atomic Center 26 is at -4.606140 0.872349 -0.775376 Atomic Center 27 is at -2.983608 1.978738 0.814485 Atomic Center 28 is at -3.609966 -0.390704 1.272691 Atomic Center 29 is at -2.651663 1.782839 1.679512 ESP Fit Center 30 is at 3.626575 2.341026 2.274119 ESP Fit Center 31 is at 3.206036 2.369791 2.274119 ESP Fit Center 32 is at 2.793330 2.284030 2.274119 ESP Fit Center 33 is at 2.419067 2.090103 2.274119 ESP Fit Center 34 is at 2.111004 1.802392 2.274119 ESP Fit Center 35 is at 1.891988 1.442235 2.274119 ESP Fit Center 36 is at 1.778263 1.036345 2.274119 ESP Fit Center 37 is at 1.778263 0.614823 2.274119 ESP Fit Center 38 is at 4.418809 2.312740 1.992235 ESP Fit Center 39 is at 4.046004 2.527979 1.992235 ESP Fit Center 40 is at 3.633610 2.651441 1.992235 ESP Fit Center 41 is at 3.203861 2.676471 1.992235 ESP Fit Center 42 is at 2.779922 2.601719 1.992235 ESP Fit Center 43 is at 2.384650 2.431216 1.992235 ESP Fit Center 44 is at 2.039354 2.174152 1.992235 ESP Fit Center 45 is at 1.762648 1.844387 1.992235 ESP Fit Center 46 is at 5.250351 1.657540 1.663794 ESP Fit Center 47 is at 5.043194 2.030765 1.663794 ESP Fit Center 48 is at 4.765148 2.354650 1.663794 ESP Fit Center 49 is at 4.427596 2.615934 1.663794 ESP Fit Center 50 is at 4.044358 2.803921 1.663794 ESP Fit Center 51 is at 3.631124 2.910915 1.663794 ESP Fit Center 52 is at 3.204810 2.932535 1.663794 ESP Fit Center 53 is at 2.782871 2.867897 1.663794 ESP Fit Center 54 is at 2.382581 2.719646 1.663794 ESP Fit Center 55 is at 2.020327 2.493851 1.663794 ESP Fit Center 56 is at 1.710941 2.199758 1.663794 ESP Fit Center 57 is at 5.619411 0.825584 1.297757 ESP Fit Center 58 is at 5.580117 1.249631 1.297757 ESP Fit Center 59 is at 5.463574 1.659239 1.297757 ESP Fit Center 60 is at 5.273750 2.040457 1.297757 ESP Fit Center 61 is at 5.017109 2.380304 1.297757 ESP Fit Center 62 is at 3.524595 3.123488 1.297757 ESP Fit Center 63 is at 3.098730 3.123488 1.297757 ESP Fit Center 64 is at 2.680117 3.045236 1.297757 ESP Fit Center 65 is at 2.283010 2.891396 1.297757 ESP Fit Center 66 is at 1.920933 2.667207 1.297757 ESP Fit Center 67 is at 3.098730 -1.472321 1.297757 ESP Fit Center 68 is at 5.754551 0.825584 0.904108 ESP Fit Center 69 is at 5.717438 1.249787 0.904108 ESP Fit Center 70 is at 5.607227 1.661101 0.904108 ESP Fit Center 71 is at 5.427266 2.047028 0.904108 ESP Fit Center 72 is at 2.476145 3.121148 0.904108 ESP Fit Center 73 is at 2.090218 2.941187 0.904108 ESP Fit Center 74 is at 1.741404 2.696945 0.904108 ESP Fit Center 75 is at 3.311662 -1.617305 0.904108 ESP Fit Center 76 is at 3.735866 -1.580192 0.904108 ESP Fit Center 77 is at 4.147180 -1.469981 0.904108 ESP Fit Center 78 is at 4.533107 -1.290020 0.904108 ESP Fit Center 79 is at 4.881921 -1.045778 0.904108 ESP Fit Center 80 is at 5.183024 -0.744675 0.904108 ESP Fit Center 81 is at 5.427266 -0.395861 0.904108 ESP Fit Center 82 is at 5.607227 -0.009933 0.904108 ESP Fit Center 83 is at 5.717438 0.401381 0.904108 ESP Fit Center 84 is at 5.823055 0.825584 0.493585 ESP Fit Center 85 is at 5.786931 1.250011 0.493585 ESP Fit Center 86 is at 5.679598 1.662229 0.493585 ESP Fit Center 87 is at 2.181024 3.068071 0.493585 ESP Fit Center 88 is at 1.818305 2.844736 0.493585 ESP Fit Center 89 is at 4.970876 -1.059649 0.493585 ESP Fit Center 90 is at 5.265616 -0.752124 0.493585 ESP Fit Center 91 is at 5.504144 -0.399210 0.493585 ESP Fit Center 92 is at 5.679598 -0.011061 0.493585 ESP Fit Center 93 is at 5.786931 0.401156 0.493585 ESP Fit Center 94 is at 5.823055 0.825584 0.077385 ESP Fit Center 95 is at 5.786931 1.250011 0.077385 ESP Fit Center 96 is at 2.181024 3.068071 0.077385 ESP Fit Center 97 is at 1.818305 2.844736 0.077385 ESP Fit Center 98 is at 5.504144 -0.399210 0.077385 ESP Fit Center 99 is at 5.679598 -0.011061 0.077385 ESP Fit Center 100 is at 5.786931 0.401156 0.077385 ESP Fit Center 101 is at 5.754551 0.825584 -0.333138 ESP Fit Center 102 is at 5.717438 1.249787 -0.333138 ESP Fit Center 103 is at 5.607227 -0.009933 -0.333138 ESP Fit Center 104 is at 5.717438 0.401381 -0.333138 ESP Fit Center 105 is at 5.619411 0.825584 -0.726787 ESP Fit Center 106 is at 5.580117 1.249631 -0.726787 ESP Fit Center 107 is at 5.580117 0.401536 -0.726787 ESP Fit Center 108 is at 5.421322 0.825584 -1.092824 ESP Fit Center 109 is at 5.378137 0.400912 -1.092824 ESP Fit Center 110 is at 5.165687 0.825584 -1.421265 ESP Fit Center 111 is at 4.859479 0.825584 -1.703149 ESP Fit Center 112 is at 3.519052 1.184792 -2.200145 ESP Fit Center 113 is at 3.656551 0.421494 3.619898 ESP Fit Center 114 is at 4.064058 0.421494 3.577068 ESP Fit Center 115 is at 3.860305 0.774406 3.577068 ESP Fit Center 116 is at 3.452798 0.774406 3.577068 ESP Fit Center 117 is at 3.249044 0.421494 3.577068 ESP Fit Center 118 is at 3.452798 0.068583 3.577068 ESP Fit Center 119 is at 3.860305 0.068583 3.577068 ESP Fit Center 120 is at 4.453755 0.421494 3.450447 ESP Fit Center 121 is at 4.346950 0.820096 3.450447 ESP Fit Center 122 is at 4.055153 1.111893 3.450447 ESP Fit Center 123 is at 3.656551 1.218698 3.450447 ESP Fit Center 124 is at 3.257949 1.111893 3.450447 ESP Fit Center 125 is at 2.966153 0.820096 3.450447 ESP Fit Center 126 is at 2.859347 0.421494 3.450447 ESP Fit Center 127 is at 2.966153 0.022892 3.450447 ESP Fit Center 128 is at 3.257949 -0.268904 3.450447 ESP Fit Center 129 is at 3.656551 -0.375710 3.450447 ESP Fit Center 130 is at 4.055153 -0.268904 3.450447 ESP Fit Center 131 is at 4.346950 0.022892 3.450447 ESP Fit Center 132 is at 4.808610 0.421494 3.245572 ESP Fit Center 133 is at 4.730814 0.837666 3.245572 ESP Fit Center 134 is at 4.507933 1.197631 3.245572 ESP Fit Center 135 is at 4.170068 1.452775 3.245572 ESP Fit Center 136 is at 3.762850 1.568639 3.245572 ESP Fit Center 137 is at 3.341275 1.529574 3.245572 ESP Fit Center 138 is at 2.962281 1.340857 3.245572 ESP Fit Center 139 is at 2.677051 1.027975 3.245572 ESP Fit Center 140 is at 2.524108 0.633185 3.245572 ESP Fit Center 141 is at 2.524108 0.209804 3.245572 ESP Fit Center 142 is at 2.677051 -0.184987 3.245572 ESP Fit Center 143 is at 2.962281 -0.497869 3.245572 ESP Fit Center 144 is at 3.341275 -0.686586 3.245572 ESP Fit Center 145 is at 3.762850 -0.725650 3.245572 ESP Fit Center 146 is at 4.170068 -0.609787 3.245572 ESP Fit Center 147 is at 4.507933 -0.354643 3.245572 ESP Fit Center 148 is at 4.730814 0.005323 3.245572 ESP Fit Center 149 is at 5.113115 0.421494 2.971394 ESP Fit Center 150 is at 5.054114 0.831856 2.971394 ESP Fit Center 151 is at 4.881891 1.208972 2.971394 ESP Fit Center 152 is at 4.610398 1.522292 2.971394 ESP Fit Center 153 is at 4.261630 1.746431 2.971394 ESP Fit Center 154 is at 3.863842 1.863232 2.971394 ESP Fit Center 155 is at 3.449261 1.863232 2.971394 ESP Fit Center 156 is at 3.051473 1.746431 2.971394 ESP Fit Center 157 is at 2.702705 1.522292 2.971394 ESP Fit Center 158 is at 2.431212 1.208972 2.971394 ESP Fit Center 159 is at 2.258988 0.831856 2.971394 ESP Fit Center 160 is at 2.199987 0.421494 2.971394 ESP Fit Center 161 is at 2.258988 0.011133 2.971394 ESP Fit Center 162 is at 2.431212 -0.365984 2.971394 ESP Fit Center 163 is at 2.702705 -0.679303 2.971394 ESP Fit Center 164 is at 3.051473 -0.903443 2.971394 ESP Fit Center 165 is at 3.449261 -1.020244 2.971394 ESP Fit Center 166 is at 3.863842 -1.020244 2.971394 ESP Fit Center 167 is at 4.261630 -0.903443 2.971394 ESP Fit Center 168 is at 4.610398 -0.679303 2.971394 ESP Fit Center 169 is at 4.881891 -0.365984 2.971394 ESP Fit Center 170 is at 5.054114 0.011133 2.971394 ESP Fit Center 171 is at 5.353961 0.421494 2.639898 ESP Fit Center 172 is at 5.300634 0.843623 2.639898 ESP Fit Center 173 is at 5.144003 1.239228 2.639898 ESP Fit Center 174 is at 4.893910 1.583451 2.639898 ESP Fit Center 175 is at 4.566069 1.854665 2.639898 ESP Fit Center 176 is at 4.181080 2.035827 2.639898 ESP Fit Center 177 is at 3.763133 2.115555 2.639898 ESP Fit Center 178 is at 3.338488 2.088838 2.639898 ESP Fit Center 179 is at 2.933829 1.957357 2.639898 ESP Fit Center 180 is at 2.574582 1.729371 2.639898 ESP Fit Center 181 is at 2.283318 1.419207 2.639898 ESP Fit Center 182 is at 2.078340 1.046353 2.639898 ESP Fit Center 183 is at 1.972526 0.634236 2.639898 ESP Fit Center 184 is at 1.972526 0.208752 2.639898 ESP Fit Center 185 is at 2.078340 -0.203364 2.639898 ESP Fit Center 186 is at 2.283318 -0.576218 2.639898 ESP Fit Center 187 is at 2.574582 -0.886382 2.639898 ESP Fit Center 188 is at 2.933829 -1.114368 2.639898 ESP Fit Center 189 is at 3.338488 -1.245850 2.639898 ESP Fit Center 190 is at 3.763133 -1.272566 2.639898 ESP Fit Center 191 is at 4.181080 -1.192838 2.639898 ESP Fit Center 192 is at 4.566069 -1.011676 2.639898 ESP Fit Center 193 is at 4.893910 -0.740463 2.639898 ESP Fit Center 194 is at 5.144003 -0.396239 2.639898 ESP Fit Center 195 is at 5.300634 -0.000634 2.639898 ESP Fit Center 196 is at 5.520622 0.421494 2.265572 ESP Fit Center 197 is at 5.473886 0.836289 2.265572 ESP Fit Center 198 is at 5.336021 1.230284 2.265572 ESP Fit Center 199 is at 5.113940 1.583723 2.265572 ESP Fit Center 200 is at 4.818780 1.878883 2.265572 ESP Fit Center 201 is at 4.465341 2.100964 2.265572 ESP Fit Center 202 is at 4.071346 2.238829 2.265572 ESP Fit Center 203 is at 1.792481 0.421494 2.265572 ESP Fit Center 204 is at 1.839217 0.006700 2.265572 ESP Fit Center 205 is at 2.847761 -1.257975 2.265572 ESP Fit Center 206 is at 3.241757 -1.395840 2.265572 ESP Fit Center 207 is at 3.656551 -1.442576 2.265572 ESP Fit Center 208 is at 4.071346 -1.395840 2.265572 ESP Fit Center 209 is at 4.465341 -1.257975 2.265572 ESP Fit Center 210 is at 4.818780 -1.035895 2.265572 ESP Fit Center 211 is at 5.113940 -0.740735 2.265572 ESP Fit Center 212 is at 5.336021 -0.387296 2.265572 ESP Fit Center 213 is at 5.473886 0.006700 2.265572 ESP Fit Center 214 is at 5.605814 0.421494 1.864774 ESP Fit Center 215 is at 5.560242 0.840528 1.864774 ESP Fit Center 216 is at 5.425654 1.239969 1.864774 ESP Fit Center 217 is at 5.208346 1.601138 1.864774 ESP Fit Center 218 is at 2.935055 -1.389326 1.864774 ESP Fit Center 219 is at 3.341196 -1.502090 1.864774 ESP Fit Center 220 is at 3.762082 -1.524910 1.864774 ESP Fit Center 221 is at 4.178034 -1.456718 1.864774 ESP Fit Center 222 is at 4.569602 -1.300703 1.864774 ESP Fit Center 223 is at 4.918477 -1.064160 1.864774 ESP Fit Center 224 is at 5.208346 -0.758149 1.864774 ESP Fit Center 225 is at 5.425654 -0.396980 1.864774 ESP Fit Center 226 is at 5.560242 0.002460 1.864774 ESP Fit Center 227 is at 5.605814 0.421494 1.455023 ESP Fit Center 228 is at 5.560242 0.840528 1.455023 ESP Fit Center 229 is at 2.935055 -1.389326 1.455023 ESP Fit Center 230 is at 3.341196 -1.502090 1.455023 ESP Fit Center 231 is at 3.762082 -1.524910 1.455023 ESP Fit Center 232 is at 4.178034 -1.456718 1.455023 ESP Fit Center 233 is at 4.569602 -1.300703 1.455023 ESP Fit Center 234 is at 4.918477 -1.064160 1.455023 ESP Fit Center 235 is at 5.208346 -0.758149 1.455023 ESP Fit Center 236 is at 5.425654 -0.396980 1.455023 ESP Fit Center 237 is at 5.560242 0.002460 1.455023 ESP Fit Center 238 is at 4.672029 2.836276 1.246560 ESP Fit Center 239 is at 4.334164 3.091420 1.246560 ESP Fit Center 240 is at 3.926946 3.207283 1.246560 ESP Fit Center 241 is at 3.505371 3.168219 1.246560 ESP Fit Center 242 is at 5.218210 2.470500 0.972383 ESP Fit Center 243 is at 5.045986 2.847616 0.972383 ESP Fit Center 244 is at 4.774493 3.160936 0.972383 ESP Fit Center 245 is at 4.425725 3.385076 0.972383 ESP Fit Center 246 is at 4.027938 3.501877 0.972383 ESP Fit Center 247 is at 3.613356 3.501877 0.972383 ESP Fit Center 248 is at 3.215568 3.385076 0.972383 ESP Fit Center 249 is at 5.518057 2.060139 0.640887 ESP Fit Center 250 is at 5.464729 2.482267 0.640887 ESP Fit Center 251 is at 5.308098 2.877872 0.640887 ESP Fit Center 252 is at 5.058005 3.222096 0.640887 ESP Fit Center 253 is at 4.730165 3.493309 0.640887 ESP Fit Center 254 is at 4.345175 3.674471 0.640887 ESP Fit Center 255 is at 3.927228 3.754199 0.640887 ESP Fit Center 256 is at 3.502584 3.727483 0.640887 ESP Fit Center 257 is at 3.097925 3.596001 0.640887 ESP Fit Center 258 is at 2.738677 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Fit Center 815 is at -1.504357 -0.053442 -3.384562 ESP Fit Center 816 is at -1.504357 -0.490009 -3.384562 ESP Fit Center 817 is at -1.346651 -0.897095 -3.384562 ESP Fit Center 818 is at -1.052538 -1.219722 -3.384562 ESP Fit Center 819 is at -0.661739 -1.414316 -3.384562 ESP Fit Center 820 is at -0.227035 -1.454597 -3.384562 ESP Fit Center 821 is at 0.192866 -1.335125 -3.384562 ESP Fit Center 822 is at 0.541253 -1.072035 -3.384562 ESP Fit Center 823 is at 0.771076 -0.700859 -3.384562 ESP Fit Center 824 is at 0.503356 -0.271726 -3.651545 ESP Fit Center 825 is at 0.390817 0.148274 -3.651545 ESP Fit Center 826 is at 0.083356 0.455736 -3.651545 ESP Fit Center 827 is at -0.336644 0.568274 -3.651545 ESP Fit Center 828 is at -0.756644 0.455736 -3.651545 ESP Fit Center 829 is at -1.064106 0.148274 -3.651545 ESP Fit Center 830 is at -1.176644 -0.271726 -3.651545 ESP Fit Center 831 is at -1.064106 -0.691726 -3.651545 ESP Fit Center 832 is at -0.756644 -0.999187 -3.651545 ESP Fit Center 833 is at 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ESP Fit Center 852 is at 3.141350 0.968196 -2.660112 ESP Fit Center 853 is at 3.076712 1.397042 -2.660112 ESP Fit Center 854 is at 2.888541 1.787783 -2.660112 ESP Fit Center 855 is at 2.593557 2.105700 -2.660112 ESP Fit Center 856 is at 2.217971 2.322545 -2.660112 ESP Fit Center 857 is at 1.795154 2.419051 -2.660112 ESP Fit Center 858 is at 1.362677 2.386641 -2.660112 ESP Fit Center 859 is at 0.958966 2.228196 -2.660112 ESP Fit Center 860 is at 1.795154 -0.482658 -2.660112 ESP Fit Center 861 is at 2.217971 -0.386153 -2.660112 ESP Fit Center 862 is at 2.593557 -0.169308 -2.660112 ESP Fit Center 863 is at 2.888541 0.148609 -2.660112 ESP Fit Center 864 is at 3.076712 0.539350 -2.660112 ESP Fit Center 865 is at 2.874367 0.968196 -3.008051 ESP Fit Center 866 is at 2.794148 1.397329 -3.008051 ESP Fit Center 867 is at 2.564325 1.768506 -3.008051 ESP Fit Center 868 is at 2.215938 2.031596 -3.008051 ESP Fit Center 869 is at 1.796037 2.151068 -3.008051 ESP Fit Center 870 is at 1.361333 2.110787 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0.548196 -3.275034 ESP Fit Center 890 is at 2.121244 0.968196 -3.442867 ESP Fit Center 891 is at 1.903836 1.344758 -3.442867 ESP Fit Center 892 is at 1.469020 1.344758 -3.442867 ESP Fit Center 893 is at 1.251612 0.968196 -3.442867 ESP Fit Center 894 is at 1.469020 0.591634 -3.442867 ESP Fit Center 895 is at 1.903836 0.591634 -3.442867 ESP Fit Center 896 is at 1.686428 0.968196 -3.500112 ESP Fit Center 897 is at 0.151580 2.161509 0.622517 ESP Fit Center 898 is at -0.065828 1.784948 0.622517 ESP Fit Center 899 is at 0.368988 2.624948 0.454684 ESP Fit Center 900 is at -0.051012 2.512409 0.454684 ESP Fit Center 901 is at -0.358473 2.204948 0.454684 ESP Fit Center 902 is at -0.471012 1.784948 0.454684 ESP Fit Center 903 is at 0.898498 2.848347 0.187701 ESP Fit Center 904 is at 0.478597 2.967820 0.187701 ESP Fit Center 905 is at 0.043893 2.927538 0.187701 ESP Fit Center 906 is at -0.346906 2.732944 0.187701 ESP Fit Center 907 is at -0.641019 2.410317 0.187701 ESP Fit Center 908 is at 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Center 927 is at 1.269177 3.203419 -1.000239 ESP Fit Center 928 is at 0.888136 3.382723 -1.000239 ESP Fit Center 929 is at 0.474476 3.461633 -1.000239 ESP Fit Center 930 is at 0.054187 3.435190 -1.000239 ESP Fit Center 931 is at -0.346321 3.305057 -1.000239 ESP Fit Center 932 is at -0.701884 3.079410 -1.000239 ESP Fit Center 933 is at -0.990161 2.772427 -1.000239 ESP Fit Center 934 is at -1.193037 2.403397 -1.000239 ESP Fit Center 935 is at -1.297765 1.995508 -1.000239 ESP Fit Center 936 is at 1.516449 2.932409 -1.435055 ESP Fit Center 937 is at 1.180366 3.190295 -1.435055 ESP Fit Center 938 is at 0.788988 3.352409 -1.435055 ESP Fit Center 939 is at 0.368988 3.407703 -1.435055 ESP Fit Center 940 is at -0.051012 3.352409 -1.435055 ESP Fit Center 941 is at -0.442390 3.190295 -1.435055 ESP Fit Center 942 is at -0.778473 2.932409 -1.435055 ESP Fit Center 943 is at -1.036360 2.596325 -1.435055 ESP Fit Center 944 is at -1.198473 2.204948 -1.435055 ESP Fit Center 945 is at -1.253768 1.784948 -1.435055 ESP Fit Center 946 is at 1.276117 2.922452 -1.840239 ESP Fit Center 947 is at 0.900531 3.139297 -1.840239 ESP Fit Center 948 is at 0.477714 3.235802 -1.840239 ESP Fit Center 949 is at 0.045237 3.203392 -1.840239 ESP Fit Center 950 is at -0.358473 3.044948 -1.840239 ESP Fit Center 951 is at -0.697546 2.774546 -1.840239 ESP Fit Center 952 is at -0.941852 2.416215 -1.840239 ESP Fit Center 953 is at -1.069685 2.001793 -1.840239 ESP Fit Center 954 is at -1.069685 1.568103 -1.840239 ESP Fit Center 955 is at 0.898498 2.848347 -2.188178 ESP Fit Center 956 is at 0.478597 2.967820 -2.188178 ESP Fit Center 957 is at 0.043893 2.927538 -2.188178 ESP Fit Center 958 is at -0.346906 2.732944 -2.188178 ESP Fit Center 959 is at -0.641019 2.410317 -2.188178 ESP Fit Center 960 is at -0.798725 2.003231 -2.188178 ESP Fit Center 961 is at -0.798725 1.566664 -2.188178 ESP Fit Center 962 is at 0.788988 2.512409 -2.455161 ESP Fit Center 963 is at 0.368988 2.624948 -2.455161 ESP Fit Center 964 is at 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Center 983 is at 5.069777 -1.557923 -0.157768 ESP Fit Center 984 is at 5.291858 -1.204484 -0.157768 ESP Fit Center 985 is at 5.429723 -0.810489 -0.157768 ESP Fit Center 986 is at 5.561651 -0.395694 -0.558565 ESP Fit Center 987 is at 4.133871 -2.273906 -0.558565 ESP Fit Center 988 is at 4.525439 -2.117891 -0.558565 ESP Fit Center 989 is at 4.874314 -1.881348 -0.558565 ESP Fit Center 990 is at 5.164183 -1.575338 -0.558565 ESP Fit Center 991 is at 5.381491 -1.214168 -0.558565 ESP Fit Center 992 is at 5.516078 -0.814728 -0.558565 ESP Fit Center 993 is at 5.561651 -0.395694 -0.968317 ESP Fit Center 994 is at 5.516078 0.023340 -0.968317 ESP Fit Center 995 is at 4.133871 -2.273906 -0.968317 ESP Fit Center 996 is at 4.525439 -2.117891 -0.968317 ESP Fit Center 997 is at 4.874314 -1.881348 -0.968317 ESP Fit Center 998 is at 5.164183 -1.575338 -0.968317 ESP Fit Center 999 is at 5.381491 -1.214168 -0.968317 ESP Fit Center 1000 is at 5.516078 -0.814728 -0.968317 ESP Fit Center 1001 is at 5.476459 -0.395694 -1.369115 ESP Fit Center 1002 is at 5.429723 0.019101 -1.369115 ESP Fit Center 1003 is at 5.291858 0.413096 -1.369115 ESP Fit Center 1004 is at 4.027183 -2.213029 -1.369115 ESP Fit Center 1005 is at 4.421178 -2.075164 -1.369115 ESP Fit Center 1006 is at 4.774617 -1.853083 -1.369115 ESP Fit Center 1007 is at 5.069777 -1.557923 -1.369115 ESP Fit Center 1008 is at 5.291858 -1.204484 -1.369115 ESP Fit Center 1009 is at 5.429723 -0.810489 -1.369115 ESP Fit Center 1010 is at 5.309798 -0.395694 -1.743441 ESP Fit Center 1011 is at 5.256471 0.026435 -1.743441 ESP Fit Center 1012 is at 5.099840 0.422039 -1.743441 ESP Fit Center 1013 is at 4.849747 0.766263 -1.743441 ESP Fit Center 1014 is at 4.136917 -2.010027 -1.743441 ESP Fit Center 1015 is at 4.521906 -1.828864 -1.743441 ESP Fit Center 1016 is at 4.849747 -1.557651 -1.743441 ESP Fit Center 1017 is at 5.099840 -1.213427 -1.743441 ESP Fit Center 1018 is at 5.256471 -0.817823 -1.743441 ESP Fit Center 1019 is at 5.068952 -0.395694 -2.074937 ESP Fit Center 1020 is at 5.009951 0.014667 -2.074937 ESP Fit Center 1021 is at 4.837728 0.391784 -2.074937 ESP Fit Center 1022 is at 4.566235 0.705104 -2.074937 ESP Fit Center 1023 is at 4.217467 0.929243 -2.074937 ESP Fit Center 1024 is at 3.819679 -1.837432 -2.074937 ESP Fit Center 1025 is at 4.217467 -1.720631 -2.074937 ESP Fit Center 1026 is at 4.566235 -1.496491 -2.074937 ESP Fit Center 1027 is at 4.837728 -1.183172 -2.074937 ESP Fit Center 1028 is at 5.009951 -0.806055 -2.074937 ESP Fit Center 1029 is at 4.764447 -0.395694 -2.349115 ESP Fit Center 1030 is at 4.686651 0.020478 -2.349115 ESP Fit Center 1031 is at 4.463770 0.380443 -2.349115 ESP Fit Center 1032 is at 4.125905 0.635587 -2.349115 ESP Fit Center 1033 is at 3.718687 0.751451 -2.349115 ESP Fit Center 1034 is at 3.297112 0.712386 -2.349115 ESP Fit Center 1035 is at 2.479945 -0.607384 -2.349115 ESP Fit Center 1036 is at 3.297112 -1.503774 -2.349115 ESP Fit Center 1037 is at 3.718687 -1.542839 -2.349115 ESP Fit Center 1038 is at 4.125905 -1.426975 -2.349115 ESP Fit Center 1039 is at 4.463770 -1.171831 -2.349115 ESP Fit Center 1040 is at 4.686651 -0.811866 -2.349115 ESP Fit Center 1041 is at 4.409592 -0.395694 -2.553990 ESP Fit Center 1042 is at 4.302787 0.002908 -2.553990 ESP Fit Center 1043 is at 4.010990 0.294705 -2.553990 ESP Fit Center 1044 is at 3.612388 0.401510 -2.553990 ESP Fit Center 1045 is at 3.213786 0.294705 -2.553990 ESP Fit Center 1046 is at 2.921989 0.002908 -2.553990 ESP Fit Center 1047 is at 2.815184 -0.395694 -2.553990 ESP Fit Center 1048 is at 2.921989 -0.794296 -2.553990 ESP Fit Center 1049 is at 3.213786 -1.086093 -2.553990 ESP Fit Center 1050 is at 3.612388 -1.192898 -2.553990 ESP Fit Center 1051 is at 4.010990 -1.086093 -2.553990 ESP Fit Center 1052 is at 4.302787 -0.794296 -2.553990 ESP Fit Center 1053 is at 4.019895 -0.395694 -2.680611 ESP Fit Center 1054 is at 3.816142 -0.042783 -2.680611 ESP Fit Center 1055 is at 3.408635 -0.042783 -2.680611 ESP Fit Center 1056 is 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-2.494830 -1.552195 ESP Fit Center 1075 is at 3.450908 -2.398325 -1.552195 ESP Fit Center 1076 is at 3.826495 -2.181480 -1.552195 ESP Fit Center 1077 is at 2.594270 -2.186566 -1.900134 ESP Fit Center 1078 is at 3.028975 -2.226847 -1.900134 ESP Fit Center 1079 is at 3.448876 -2.107375 -1.900134 ESP Fit Center 1080 is at 2.499366 -1.771437 -2.167118 ESP Fit Center 1081 is at 2.919366 -1.883976 -2.167118 ESP Fit Center 1082 is at 3.339366 -1.771437 -2.167118 ESP Fit Center 1083 is at 2.484550 -1.043976 -2.334950 ESP Fit Center 1084 is at 2.701958 -1.420537 -2.334950 ESP Fit Center 1085 is at 0.555853 -3.263785 3.454689 ESP Fit Center 1086 is at 0.990669 -3.263785 3.397445 ESP Fit Center 1087 is at 0.773261 -2.887224 3.397445 ESP Fit Center 1088 is at 0.338445 -2.887224 3.397445 ESP Fit Center 1089 is at 0.121037 -3.263785 3.397445 ESP Fit Center 1090 is at 0.338445 -3.640347 3.397445 ESP Fit Center 1091 is at 0.773261 -3.640347 3.397445 ESP Fit Center 1092 is at 1.395853 -3.263785 3.229612 ESP Fit Center 1093 is at 1.283314 -2.843785 3.229612 ESP Fit Center 1094 is at 0.975853 -2.536324 3.229612 ESP Fit Center 1095 is at 0.555853 -2.423785 3.229612 ESP Fit Center 1096 is at 0.135853 -2.536324 3.229612 ESP Fit Center 1097 is at -0.171608 -2.843785 3.229612 ESP Fit Center 1098 is at -0.284147 -3.263785 3.229612 ESP Fit Center 1099 is at -0.171608 -3.683785 3.229612 ESP Fit Center 1100 is at 0.135853 -3.991247 3.229612 ESP Fit Center 1101 is at 0.555853 -4.103785 3.229612 ESP Fit Center 1102 is at 0.975853 -3.991247 3.229612 ESP Fit Center 1103 is at 1.283314 -3.683785 3.229612 ESP Fit Center 1104 is at 1.743792 -3.263785 2.962629 ESP Fit Center 1105 is at -0.160040 -2.315789 2.962629 ESP Fit Center 1106 is at -0.454153 -2.638416 2.962629 ESP Fit Center 1107 is at -0.611860 -3.045502 2.962629 ESP Fit Center 1108 is at -0.611860 -3.482069 2.962629 ESP Fit Center 1109 is at -0.454153 -3.889155 2.962629 ESP Fit Center 1110 is at -0.160040 -4.211781 2.962629 ESP Fit Center 1111 is at 0.230758 -4.406376 2.962629 ESP Fit Center 1112 is at 0.665462 -4.446657 2.962629 ESP Fit Center 1113 is at 1.085363 -4.327185 2.962629 ESP Fit Center 1114 is at 1.433751 -4.064095 2.962629 ESP Fit Center 1115 is at 1.663573 -3.692918 2.962629 ESP Fit Center 1116 is at -0.510681 -2.274187 2.614689 ESP Fit Center 1117 is at -0.754987 -2.632518 2.614689 ESP Fit Center 1118 is at -0.882819 -3.046940 2.614689 ESP Fit Center 1119 is at -0.882819 -3.480630 2.614689 ESP Fit Center 1120 is at -0.754987 -3.895053 2.614689 ESP Fit Center 1121 is at -0.510681 -4.253384 2.614689 ESP Fit Center 1122 is at -0.171608 -4.523785 2.614689 ESP Fit Center 1123 is at 0.232102 -4.682230 2.614689 ESP Fit Center 1124 is at 0.664579 -4.714640 2.614689 ESP Fit Center 1125 is at 1.087396 -4.618135 2.614689 ESP Fit Center 1126 is at 1.462982 -4.401290 2.614689 ESP Fit Center 1127 is at 1.757966 -4.083372 2.614689 ESP Fit Center 1128 is at 1.946137 -3.692631 2.614689 ESP Fit Center 1129 is at -1.066902 -3.263785 2.209505 ESP Fit Center 1130 is at -1.011608 -3.683785 2.209505 ESP Fit Center 1131 is at -0.849494 -4.075163 2.209505 ESP Fit Center 1132 is at -0.591608 -4.411247 2.209505 ESP Fit Center 1133 is at -0.255525 -4.669133 2.209505 ESP Fit Center 1134 is at 0.135853 -4.831247 2.209505 ESP Fit Center 1135 is at 0.555853 -4.886541 2.209505 ESP Fit Center 1136 is at 0.975853 -4.831247 2.209505 ESP Fit Center 1137 is at 1.367231 -4.669133 2.209505 ESP Fit Center 1138 is at 1.703314 -4.411247 2.209505 ESP Fit Center 1139 is at 1.961200 -4.075163 2.209505 ESP Fit Center 1140 is at -1.006172 -3.882235 1.774689 ESP Fit Center 1141 is at -0.803296 -4.251264 1.774689 ESP Fit Center 1142 is at -0.515019 -4.558248 1.774689 ESP Fit Center 1143 is at -0.159456 -4.783895 1.774689 ESP Fit Center 1144 is at 0.241052 -4.914028 1.774689 ESP Fit Center 1145 is at 0.661341 -4.940470 1.774689 ESP Fit Center 1146 is at 1.075001 -4.861560 1.774689 ESP Fit Center 1147 is at 1.456042 -4.682256 1.774689 ESP Fit Center 1148 is at 1.780520 -4.413824 1.774689 ESP Fit Center 1149 is at -0.849494 -4.075163 1.339873 ESP Fit Center 1150 is at -0.591608 -4.411247 1.339873 ESP Fit Center 1151 is at -0.255525 -4.669133 1.339873 ESP Fit Center 1152 is at 0.135853 -4.831247 1.339873 ESP Fit Center 1153 is at 0.555853 -4.886541 1.339873 ESP Fit Center 1154 is at 0.975853 -4.831247 1.339873 ESP Fit Center 1155 is at 1.367231 -4.669133 1.339873 ESP Fit Center 1156 is at -0.510681 -4.253384 0.934689 ESP Fit Center 1157 is at -0.171608 -4.523785 0.934689 ESP Fit Center 1158 is at 0.232102 -4.682230 0.934689 ESP Fit Center 1159 is at 0.664579 -4.714640 0.934689 ESP Fit Center 1160 is at 1.061643 -1.575953 3.290704 ESP Fit Center 1161 is at 1.496459 -1.575953 3.233459 ESP Fit Center 1162 is at 1.279051 -1.199391 3.233459 ESP Fit Center 1163 is at 0.844235 -1.199391 3.233459 ESP Fit Center 1164 is at 0.626827 -1.575953 3.233459 ESP Fit Center 1165 is at 0.844235 -1.952515 3.233459 ESP Fit Center 1166 is at 1.279051 -1.952515 3.233459 ESP Fit Center 1167 is at 1.901643 -1.575953 3.065627 ESP Fit Center 1168 is at 1.789104 -1.155953 3.065627 ESP Fit Center 1169 is at 1.481643 -0.848492 3.065627 ESP Fit Center 1170 is at 1.061643 -0.735953 3.065627 ESP Fit Center 1171 is at 0.641643 -0.848492 3.065627 ESP Fit Center 1172 is at 0.334181 -1.155953 3.065627 ESP Fit Center 1173 is at 0.221643 -1.575953 3.065627 ESP Fit Center 1174 is at 0.334181 -1.995953 3.065627 ESP Fit Center 1175 is at 1.789104 -1.995953 3.065627 ESP Fit Center 1176 is at 2.249582 -1.575953 2.798643 ESP Fit Center 1177 is at 2.169363 -1.146820 2.798643 ESP Fit Center 1178 is at 1.939540 -0.775643 2.798643 ESP Fit Center 1179 is at 1.591153 -0.512553 2.798643 ESP Fit Center 1180 is at 1.171252 -0.393081 2.798643 ESP Fit Center 1181 is at 0.736548 -0.433362 2.798643 ESP Fit Center 1182 is at 0.345749 -0.627957 2.798643 ESP Fit Center 1183 is at 0.051636 -0.950583 2.798643 ESP Fit Center 1184 is at -0.106070 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Fit Center 1203 is at -0.505819 -1.155953 2.045520 ESP Fit Center 1204 is at 2.872341 -2.846415 2.364149 ESP Fit Center 1205 is at 2.759803 -2.426415 2.364149 ESP Fit Center 1206 is at 2.452341 -3.573876 2.364149 ESP Fit Center 1207 is at 2.759803 -3.266415 2.364149 ESP Fit Center 1208 is at 3.220281 -2.846415 2.097166 ESP Fit Center 1209 is at 3.140062 -2.417281 2.097166 ESP Fit Center 1210 is at 2.910239 -2.046105 2.097166 ESP Fit Center 1211 is at 2.141950 -4.029286 2.097166 ESP Fit Center 1212 is at 2.561851 -3.909814 2.097166 ESP Fit Center 1213 is at 2.910239 -3.646724 2.097166 ESP Fit Center 1214 is at 3.140062 -3.275548 2.097166 ESP Fit Center 1215 is at 3.487264 -2.846415 1.749227 ESP Fit Center 1216 is at 3.422626 -2.417569 1.749227 ESP Fit Center 1217 is at 3.234455 -2.026828 1.749227 ESP Fit Center 1218 is at 2.939471 -1.708910 1.749227 ESP Fit Center 1219 is at 2.141068 -4.297269 1.749227 ESP Fit Center 1220 is at 2.563884 -4.200764 1.749227 ESP Fit Center 1221 is at 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ESP Fit Center 1240 is at 2.551490 -4.444190 0.909227 ESP Fit Center 1241 is at 2.932530 -4.264886 0.909227 ESP Fit Center 1242 is at 3.257009 -3.996454 0.909227 ESP Fit Center 1243 is at 3.504536 -3.655761 0.909227 ESP Fit Center 1244 is at 3.659561 -3.264214 0.909227 ESP Fit Center 1245 is at 3.655097 -2.846415 0.474411 ESP Fit Center 1246 is at 3.599803 -2.426415 0.474411 ESP Fit Center 1247 is at 2.032341 -4.469170 0.474411 ESP Fit Center 1248 is at 2.452341 -4.413876 0.474411 ESP Fit Center 1249 is at 2.843719 -4.251762 0.474411 ESP Fit Center 1250 is at 3.179803 -3.993876 0.474411 ESP Fit Center 1251 is at 3.437689 -3.657792 0.474411 ESP Fit Center 1252 is at 3.599803 -3.266415 0.474411 ESP Fit Center 1253 is at 3.487264 -2.846415 0.069227 ESP Fit Center 1254 is at 1.708591 -4.264859 0.069227 ESP Fit Center 1255 is at 2.141068 -4.297269 0.069227 ESP Fit Center 1256 is at 2.563884 -4.200764 0.069227 ESP Fit Center 1257 is at 2.939471 -3.983919 0.069227 ESP Fit Center 1258 is at 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Center 1295 is at -5.661697 -0.258774 1.166682 ESP Fit Center 1296 is at -5.080044 2.446242 0.773033 ESP Fit Center 1297 is at -5.381147 2.145139 0.773033 ESP Fit Center 1298 is at -5.625389 1.796325 0.773033 ESP Fit Center 1299 is at -5.805350 1.410398 0.773033 ESP Fit Center 1300 is at -5.915561 0.999084 0.773033 ESP Fit Center 1301 is at -5.952674 0.574881 0.773033 ESP Fit Center 1302 is at -5.915561 0.150678 0.773033 ESP Fit Center 1303 is at -5.805350 -0.260636 0.773033 ESP Fit Center 1304 is at -5.625389 -0.646563 0.773033 ESP Fit Center 1305 is at -5.003143 2.594034 0.362509 ESP Fit Center 1306 is at -5.322901 2.312611 0.362509 ESP Fit Center 1307 is at -5.940143 -0.057935 0.362509 ESP Fit Center 1308 is at -5.798239 -0.459565 0.362509 ESP Fit Center 1309 is at -5.590499 -0.831436 0.362509 ESP Fit Center 1310 is at -5.322901 -1.162850 0.362509 ESP Fit Center 1311 is at -5.003143 -1.444272 0.362509 ESP Fit Center 1312 is at -4.640424 2.817369 -0.053691 ESP Fit Center 1313 is at 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ESP Fit Center 1494 is at -2.776318 3.420476 2.125981 ESP Fit Center 1495 is at -3.190899 3.420476 2.125981 ESP Fit Center 1496 is at -3.588687 3.303675 2.125981 ESP Fit Center 1497 is at -3.937455 3.079536 2.125981 ESP Fit Center 1498 is at -4.208948 2.766216 2.125981 ESP Fit Center 1499 is at -4.381171 2.389100 2.125981 ESP Fit Center 1500 is at -4.440172 1.978738 2.125981 ESP Fit Center 1501 is at -2.074091 3.411909 1.794485 ESP Fit Center 1502 is at -2.459080 3.593071 1.794485 ESP Fit Center 1503 is at -2.877027 3.672799 1.794485 ESP Fit Center 1504 is at -3.301671 3.646082 1.794485 ESP Fit Center 1505 is at -3.706330 3.514601 1.794485 ESP Fit Center 1506 is at -4.065578 3.286615 1.794485 ESP Fit Center 1507 is at -4.356842 2.976451 1.794485 ESP Fit Center 1508 is at -4.561820 2.603596 1.794485 ESP Fit Center 1509 is at -4.667634 2.191480 1.794485 ESP Fit Center 1510 is at -1.304139 2.787528 1.420159 ESP Fit Center 1511 is at -1.526219 3.140967 1.420159 ESP Fit Center 1512 is at -1.821379 3.436127 1.420159 ESP Fit Center 1513 is at -2.174818 3.658208 1.420159 ESP Fit Center 1514 is at -2.568814 3.796073 1.420159 ESP Fit Center 1515 is at -2.983608 3.842809 1.420159 ESP Fit Center 1516 is at -3.398403 3.796073 1.420159 ESP Fit Center 1517 is at -3.792398 3.658208 1.420159 ESP Fit Center 1518 is at -4.145837 3.436127 1.420159 ESP Fit Center 1519 is at -4.440998 3.140967 1.420159 ESP Fit Center 1520 is at -4.663078 2.787528 1.420159 ESP Fit Center 1521 is at -4.800943 2.393533 1.420159 ESP Fit Center 1522 is at -1.034345 1.978738 1.019361 ESP Fit Center 1523 is at -1.079918 2.397772 1.019361 ESP Fit Center 1524 is at -1.214505 2.797212 1.019361 ESP Fit Center 1525 is at -1.431814 3.158382 1.019361 ESP Fit Center 1526 is at -1.721682 3.464392 1.019361 ESP Fit Center 1527 is at -2.070557 3.700936 1.019361 ESP Fit Center 1528 is at -2.462125 3.856951 1.019361 ESP Fit Center 1529 is at -2.878077 3.925142 1.019361 ESP Fit Center 1530 is at -3.298964 3.902323 1.019361 ESP Fit Center 1531 is at -3.705105 3.789558 1.019361 ESP Fit Center 1532 is at -4.077510 3.592122 1.019361 ESP Fit Center 1533 is at -4.398764 3.319245 1.019361 ESP Fit Center 1534 is at -4.653848 2.983688 1.019361 ESP Fit Center 1535 is at -4.830834 2.601141 1.019361 ESP Fit Center 1536 is at -1.034345 1.978738 0.609609 ESP Fit Center 1537 is at -1.079918 2.397772 0.609609 ESP Fit Center 1538 is at -1.214505 2.797212 0.609609 ESP Fit Center 1539 is at -1.431814 3.158382 0.609609 ESP Fit Center 1540 is at -1.721682 3.464392 0.609609 ESP Fit Center 1541 is at -2.070557 3.700936 0.609609 ESP Fit Center 1542 is at -2.462125 3.856951 0.609609 ESP Fit Center 1543 is at -2.878077 3.925142 0.609609 ESP Fit Center 1544 is at -3.298964 3.902323 0.609609 ESP Fit Center 1545 is at -3.705105 3.789558 0.609609 ESP Fit Center 1546 is at -4.077510 3.592122 0.609609 ESP Fit Center 1547 is at -4.398764 3.319245 0.609609 ESP Fit Center 1548 is at -4.653848 2.983688 0.609609 ESP Fit Center 1549 is at -1.119538 1.978738 0.208812 ESP Fit Center 1550 is at -1.166274 2.393533 0.208812 ESP Fit Center 1551 is at -1.304139 2.787528 0.208812 ESP Fit Center 1552 is at -1.526219 3.140967 0.208812 ESP Fit Center 1553 is at -1.821379 3.436127 0.208812 ESP Fit Center 1554 is at -2.174818 3.658208 0.208812 ESP Fit Center 1555 is at -2.568814 3.796073 0.208812 ESP Fit Center 1556 is at -2.983608 3.842809 0.208812 ESP Fit Center 1557 is at -3.398403 3.796073 0.208812 ESP Fit Center 1558 is at -3.792398 3.658208 0.208812 ESP Fit Center 1559 is at -4.145837 3.436127 0.208812 ESP Fit Center 1560 is at -4.440998 3.140967 0.208812 ESP Fit Center 1561 is at -1.286199 1.978738 -0.165515 ESP Fit Center 1562 is at -1.339526 2.400867 -0.165515 ESP Fit Center 1563 is at -1.496157 2.796472 -0.165515 ESP Fit Center 1564 is at -1.746250 3.140695 -0.165515 ESP Fit Center 1565 is at -2.074091 3.411909 -0.165515 ESP Fit Center 1566 is at -2.459080 3.593071 -0.165515 ESP Fit Center 1567 is at -2.877027 3.672799 -0.165515 ESP Fit Center 1568 is at -3.301671 3.646082 -0.165515 ESP Fit Center 1569 is at -3.706330 3.514601 -0.165515 ESP Fit Center 1570 is at -4.065578 3.286615 -0.165515 ESP Fit Center 1571 is at -4.356842 2.976451 -0.165515 ESP Fit Center 1572 is at -1.586046 2.389100 -0.497011 ESP Fit Center 1573 is at -1.758269 2.766216 -0.497011 ESP Fit Center 1574 is at -2.029762 3.079536 -0.497011 ESP Fit Center 1575 is at -2.378530 3.303675 -0.497011 ESP Fit Center 1576 is at -2.776318 3.420476 -0.497011 ESP Fit Center 1577 is at -3.190899 3.420476 -0.497011 ESP Fit Center 1578 is at -3.588687 3.303675 -0.497011 ESP Fit Center 1579 is at -3.937455 3.079536 -0.497011 ESP Fit Center 1580 is at -1.909345 2.394910 -0.771188 ESP Fit Center 1581 is at -2.132226 2.754875 -0.771188 ESP Fit Center 1582 is at -2.470091 3.010019 -0.771188 ESP Fit Center 1583 is at -2.877310 3.125883 -0.771188 ESP Fit Center 1584 is at -3.298884 3.086818 -0.771188 ESP Fit Center 1585 is at -2.585006 2.669137 -0.976064 ESP Fit Center 1586 is at -2.983608 2.775942 -0.976064 ESP Fit Center 1587 is at -3.609966 -0.390704 3.232691 ESP Fit Center 1588 is at -3.202459 -0.390704 3.189860 ESP Fit Center 1589 is at -3.406213 -0.037793 3.189860 ESP Fit Center 1590 is at -3.813720 -0.037793 3.189860 ESP Fit Center 1591 is at -4.017473 -0.390704 3.189860 ESP Fit Center 1592 is at -3.813720 -0.743616 3.189860 ESP Fit Center 1593 is at -3.406213 -0.743616 3.189860 ESP Fit Center 1594 is at -2.812763 -0.390704 3.063240 ESP Fit Center 1595 is at -2.919568 0.007898 3.063240 ESP Fit Center 1596 is at -3.211364 0.299695 3.063240 ESP Fit Center 1597 is at -3.609966 0.406500 3.063240 ESP Fit Center 1598 is at -4.008568 0.299695 3.063240 ESP Fit Center 1599 is at -4.300365 0.007898 3.063240 ESP Fit Center 1600 is at -4.407170 -0.390704 3.063240 ESP Fit Center 1601 is at -4.300365 -0.789306 3.063240 ESP Fit Center 1602 is at -4.008568 -1.081103 3.063240 ESP Fit Center 1603 is at -3.609966 -1.187908 3.063240 ESP Fit Center 1604 is at -3.211364 -1.081103 3.063240 ESP Fit Center 1605 is at -2.919568 -0.789306 3.063240 ESP Fit Center 1606 is at -2.457907 -0.390704 2.858364 ESP Fit Center 1607 is at -2.535703 0.025468 2.858364 ESP Fit Center 1608 is at -2.758584 0.385433 2.858364 ESP Fit Center 1609 is at -3.096449 0.640577 2.858364 ESP Fit Center 1610 is at -3.503668 0.756440 2.858364 ESP Fit Center 1611 is at -3.925242 0.717376 2.858364 ESP Fit Center 1612 is at -4.304237 0.528659 2.858364 ESP Fit Center 1613 is at -4.589467 0.215777 2.858364 ESP Fit Center 1614 is at -4.742409 -0.179014 2.858364 ESP Fit Center 1615 is at -4.742409 -0.602394 2.858364 ESP Fit Center 1616 is at -4.589467 -0.997185 2.858364 ESP Fit Center 1617 is at -4.304237 -1.310067 2.858364 ESP Fit Center 1618 is at -3.925242 -1.498784 2.858364 ESP Fit Center 1619 is at -3.503668 -1.537849 2.858364 ESP Fit Center 1620 is at -3.096449 -1.421985 2.858364 ESP Fit Center 1621 is at -2.758584 -1.166841 2.858364 ESP Fit Center 1622 is at -2.535703 -0.806876 2.858364 ESP Fit Center 1623 is at -2.153402 -0.390704 2.584187 ESP Fit Center 1624 is at -2.212404 0.019657 2.584187 ESP Fit Center 1625 is at -4.215045 0.934233 2.584187 ESP Fit Center 1626 is at -4.563813 0.710093 2.584187 ESP Fit Center 1627 is at -4.835306 0.396774 2.584187 ESP Fit Center 1628 is at -5.007529 0.019657 2.584187 ESP Fit Center 1629 is at -5.066530 -0.390704 2.584187 ESP Fit Center 1630 is at -5.007529 -0.801066 2.584187 ESP Fit Center 1631 is at -4.835306 -1.178182 2.584187 ESP Fit Center 1632 is at -4.563813 -1.491502 2.584187 ESP Fit Center 1633 is at -4.215045 -1.715641 2.584187 ESP Fit Center 1634 is at -3.817257 -1.832442 2.584187 ESP Fit Center 1635 is at -3.402676 -1.832442 2.584187 ESP Fit Center 1636 is at -3.004888 -1.715641 2.584187 ESP Fit Center 1637 is at -2.656120 -1.491502 2.584187 ESP Fit Center 1638 is at -2.384627 -1.178182 2.584187 ESP Fit Center 1639 is at -2.212404 -0.801066 2.584187 ESP Fit Center 1640 is at -1.912557 -0.390704 2.252691 ESP Fit Center 1641 is at -1.965884 0.031424 2.252691 ESP Fit Center 1642 is at -4.983200 0.607008 2.252691 ESP Fit Center 1643 is at -5.188178 0.234154 2.252691 ESP Fit Center 1644 is at -5.293992 -0.177962 2.252691 ESP Fit Center 1645 is at -5.293992 -0.603446 2.252691 ESP Fit Center 1646 is at -5.188178 -1.015562 2.252691 ESP Fit Center 1647 is at -4.983200 -1.388417 2.252691 ESP Fit Center 1648 is at -4.691936 -1.698581 2.252691 ESP Fit Center 1649 is at -4.332688 -1.926566 2.252691 ESP Fit Center 1650 is at -3.928029 -2.058048 2.252691 ESP Fit Center 1651 is at -3.503385 -2.084765 2.252691 ESP Fit Center 1652 is at -3.085438 -2.005037 2.252691 ESP Fit Center 1653 is at -2.700449 -1.823875 2.252691 ESP Fit Center 1654 is at -2.122515 -1.208438 2.252691 ESP Fit Center 1655 is at -1.965884 -0.812833 2.252691 ESP Fit Center 1656 is at -5.427301 0.024091 1.878364 ESP Fit Center 1657 is at -5.474037 -0.390704 1.878364 ESP Fit Center 1658 is at -5.427301 -0.805499 1.878364 ESP Fit Center 1659 is at -5.289436 -1.199494 1.878364 ESP Fit Center 1660 is at -5.067356 -1.552933 1.878364 ESP Fit Center 1661 is at -4.772195 -1.848093 1.878364 ESP Fit Center 1662 is at -4.418756 -2.070174 1.878364 ESP Fit Center 1663 is at -4.024761 -2.208039 1.878364 ESP Fit Center 1664 is at -3.609966 -2.254775 1.878364 ESP Fit Center 1665 is at -3.195172 -2.208039 1.878364 ESP Fit Center 1666 is at -1.792632 -0.805499 1.878364 ESP Fit Center 1667 is at -5.547803 -0.179952 1.477567 ESP Fit Center 1668 is at -5.547803 -0.601457 1.477567 ESP Fit Center 1669 is at -5.457192 -1.013107 1.477567 ESP Fit Center 1670 is at -5.280206 -1.395654 1.477567 ESP Fit Center 1671 is at -5.025122 -1.731211 1.477567 ESP Fit Center 1672 is at -4.703867 -2.004088 1.477567 ESP Fit Center 1673 is at -4.331463 -2.201524 1.477567 ESP Fit Center 1674 is at -3.925322 -2.314289 1.477567 ESP Fit Center 1675 is at -3.504435 -2.337108 1.477567 ESP Fit Center 1676 is at -5.547803 -0.601457 1.067815 ESP Fit Center 1677 is at -5.457192 -1.013107 1.067815 ESP Fit Center 1678 is at -5.280206 -1.395654 1.067815 ESP Fit Center 1679 is at -5.025122 -1.731211 1.067815 ESP Fit Center 1680 is at -4.703867 -2.004088 1.067815 ESP Fit Center 1681 is at -4.331463 -2.201524 1.067815 ESP Fit Center 1682 is at -3.925322 -2.314289 1.067815 ESP Fit Center 1683 is at -3.504435 -2.337108 1.067815 ESP Fit Center 1684 is at -5.289436 -1.199494 0.667018 ESP Fit Center 1685 is at -5.067356 -1.552933 0.667018 ESP Fit Center 1686 is at -4.772195 -1.848093 0.667018 ESP Fit Center 1687 is at -4.418756 -2.070174 0.667018 ESP Fit Center 1688 is at -4.024761 -2.208039 0.667018 ESP Fit Center 1689 is at -3.609966 -2.254775 0.667018 ESP Fit Center 1690 is at -4.691936 -1.698581 0.292691 ESP Fit Center 1691 is at -4.332688 -1.926566 0.292691 ESP Fit Center 1692 is at -3.928029 -2.058048 0.292691 ESP Fit Center 1693 is at -3.503385 -2.084765 0.292691 ESP Fit Center 1694 is at -2.651663 1.782839 3.359512 ESP Fit Center 1695 is at -2.216847 1.782839 3.302267 ESP Fit Center 1696 is at -2.434255 2.159401 3.302267 ESP Fit Center 1697 is at -2.869071 2.159401 3.302267 ESP Fit Center 1698 is at -3.086479 1.782839 3.302267 ESP Fit Center 1699 is at -2.869071 1.406277 3.302267 ESP Fit Center 1700 is at -2.434255 1.406277 3.302267 ESP Fit Center 1701 is at -1.811663 1.782839 3.134434 ESP Fit Center 1702 is at -1.924202 2.202839 3.134434 ESP Fit Center 1703 is at -2.231663 2.510300 3.134434 ESP Fit Center 1704 is at -2.651663 2.622839 3.134434 ESP Fit Center 1705 is at -3.071663 2.510300 3.134434 ESP Fit Center 1706 is at -3.379124 2.202839 3.134434 ESP Fit Center 1707 is at -3.491663 1.782839 3.134434 ESP Fit Center 1708 is at -3.379124 1.362839 3.134434 ESP Fit Center 1709 is at -3.071663 1.055377 3.134434 ESP Fit Center 1710 is at -2.651663 0.942839 3.134434 ESP Fit Center 1711 is at -2.231663 1.055377 3.134434 ESP Fit Center 1712 is at -1.924202 1.362839 3.134434 ESP Fit Center 1713 is at -1.463724 1.782839 2.867451 ESP Fit Center 1714 is at -1.543942 2.211972 2.867451 ESP Fit Center 1715 is at -1.773765 2.583148 2.867451 ESP Fit Center 1716 is at -2.122153 2.846239 2.867451 ESP Fit Center 1717 is at -2.542054 2.965711 2.867451 ESP Fit Center 1718 is at -2.976758 2.925429 2.867451 ESP Fit Center 1719 is at -3.367556 2.730835 2.867451 ESP Fit Center 1720 is at -3.661669 2.408208 2.867451 ESP Fit Center 1721 is at -3.819375 2.001122 2.867451 ESP Fit Center 1722 is at -3.819375 1.564556 2.867451 ESP Fit Center 1723 is at -3.661669 1.157469 2.867451 ESP Fit Center 1724 is at -3.367556 0.834843 2.867451 ESP Fit Center 1725 is at -2.976758 0.640248 2.867451 ESP Fit Center 1726 is at -2.542054 0.599967 2.867451 ESP Fit Center 1727 is at -2.122153 0.719439 2.867451 ESP Fit Center 1728 is at -1.773765 0.982529 2.867451 ESP Fit Center 1729 is at -1.543942 1.353706 2.867451 ESP Fit Center 1730 is at -1.196740 1.782839 2.519512 ESP Fit Center 1731 is at -1.261378 2.211685 2.519512 ESP Fit Center 1732 is at -1.449549 2.602426 2.519512 ESP Fit Center 1733 is at -1.744534 2.920343 2.519512 ESP Fit Center 1734 is at -2.120120 3.137188 2.519512 ESP Fit Center 1735 is at -2.542936 3.233693 2.519512 ESP Fit Center 1736 is at -2.975414 3.201284 2.519512 ESP Fit Center 1737 is at -3.379124 3.042839 2.519512 ESP Fit Center 1738 is at -3.718197 2.772438 2.519512 ESP Fit Center 1739 is at -3.962503 2.414106 2.519512 ESP Fit Center 1740 is at -4.090335 1.999684 2.519512 ESP Fit Center 1741 is at -4.090335 1.565994 2.519512 ESP Fit Center 1742 is at -2.120120 0.428490 2.519512 ESP Fit Center 1743 is at -1.744534 0.645334 2.519512 ESP Fit Center 1744 is at -1.449549 0.963252 2.519512 ESP Fit Center 1745 is at -1.261378 1.353993 2.519512 ESP Fit Center 1746 is at -1.028908 1.782839 2.114328 ESP Fit Center 1747 is at -1.084202 2.202839 2.114328 ESP Fit Center 1748 is at -1.246316 2.594217 2.114328 ESP Fit Center 1749 is at -1.504202 2.930300 2.114328 ESP Fit Center 1750 is at -1.840285 3.188186 2.114328 ESP Fit Center 1751 is at -2.231663 3.350300 2.114328 ESP Fit Center 1752 is at -1.840285 0.377491 2.114328 ESP Fit Center 1753 is at -1.246316 0.971461 2.114328 ESP Fit Center 1754 is at -1.084202 1.362839 2.114328 ESP Fit Center 1755 is at -0.971663 1.782839 1.679512 ESP Fit Center 1756 is at -1.024443 2.200638 1.679512 ESP Fit Center 1757 is at -1.179468 2.592185 1.679512 ESP Fit Center 1758 is at -1.426996 2.932878 1.679512 ESP Fit Center 1759 is at -1.028908 1.782839 1.244696 ESP Fit Center 1760 is at -1.084202 2.202839 1.244696 ESP Fit Center 1761 is at 3.205406 2.378999 2.708295 ESP Fit Center 1762 is at 2.790240 2.292727 2.708295 ESP Fit Center 1763 is at 2.413745 2.097643 2.708295 ESP Fit Center 1764 is at 2.103845 1.808216 2.708295 ESP Fit Center 1765 is at 1.883523 1.445912 2.708295 ESP Fit Center 1766 is at 1.769119 1.037601 2.708295 ESP Fit Center 1767 is at 4.129967 2.524810 2.462044 ESP Fit Center 1768 is at 3.731337 2.664297 2.462044 ESP Fit Center 1769 is at 3.311662 2.711583 2.462044 ESP Fit Center 1770 is at 2.891988 2.664297 2.462044 ESP Fit Center 1771 is at 2.493358 2.524810 2.462044 ESP Fit Center 1772 is at 2.135761 2.300117 2.462044 ESP Fit Center 1773 is at 1.837129 2.001485 2.462044 ESP Fit Center 1774 is at 1.612436 1.643888 2.462044 ESP Fit Center 1775 is at 1.472949 1.245258 2.462044 ESP Fit Center 1776 is at 1.425664 0.825584 2.462044 ESP Fit Center 1777 is at 1.472949 0.405909 2.462044 ESP Fit Center 1778 is at 4.886912 2.327581 2.171484 ESP Fit Center 1779 is at 4.574190 2.598556 2.171484 ESP Fit Center 1780 is at 4.215838 2.805451 2.171484 ESP Fit Center 1781 is at 3.824806 2.940789 2.171484 ESP Fit Center 1782 is at 3.415227 2.999677 2.171484 ESP Fit Center 1783 is at 3.001906 2.979988 2.171484 ESP Fit Center 1784 is at 2.599780 2.882433 2.171484 ESP Fit Center 1785 is at 2.223383 2.710539 2.171484 ESP Fit Center 1786 is at 1.886320 2.470517 2.171484 ESP Fit Center 1787 is at 1.600772 2.171043 2.171484 ESP Fit Center 1788 is at 5.596076 1.632718 1.842531 ESP Fit Center 1789 is at 5.426810 2.007176 1.842531 ESP Fit Center 1790 is at 5.196695 2.347641 1.842531 ESP Fit Center 1791 is at 4.912352 2.644320 1.842531 ESP Fit Center 1792 is at 4.581959 2.888677 1.842531 ESP Fit Center 1793 is at 4.215023 3.073683 1.842531 ESP Fit Center 1794 is at 3.822098 3.194014 1.842531 ESP Fit Center 1795 is at 3.414489 3.246211 1.842531 ESP Fit Center 1796 is at 3.003922 3.228770 1.842531 ESP Fit Center 1797 is at 2.602208 3.142194 1.842531 ESP Fit Center 1798 is at 2.220904 2.988974 1.842531 ESP Fit Center 1799 is at 1.870979 2.773516 1.842531 ESP Fit Center 1800 is at 1.562500 2.502020 1.842531 ESP Fit Center 1801 is at 5.931403 0.825584 1.481880 ESP Fit Center 1802 is at 5.899149 1.235401 1.481880 ESP Fit Center 1803 is at 5.803183 1.635128 1.481880 ESP Fit Center 1804 is at 5.645868 2.014921 1.481880 ESP Fit Center 1805 is at 5.431077 2.365428 1.481880 ESP Fit Center 1806 is at 5.164098 2.678020 1.481880 ESP Fit Center 1807 is at 4.851507 2.944998 1.481880 ESP Fit Center 1808 is at 3.721480 3.413070 1.481880 ESP Fit Center 1809 is at 3.311662 3.445324 1.481880 ESP Fit Center 1810 is at 2.901845 3.413070 1.481880 ESP Fit Center 1811 is at 2.502118 3.317105 1.481880 ESP Fit Center 1812 is at 2.122325 3.159789 1.481880 ESP Fit Center 1813 is at 1.771818 2.944998 1.481880 ESP Fit Center 1814 is at 1.459226 2.678020 1.481880 ESP Fit Center 1815 is at 5.899149 0.415766 1.481880 ESP Fit Center 1816 is at 6.075002 0.825584 1.096875 ESP Fit Center 1817 is at 6.044138 1.237438 1.096875 ESP Fit Center 1818 is at 5.952235 1.640092 1.096875 ESP Fit Center 1819 is at 5.801346 2.024552 1.096875 ESP Fit Center 1820 is at 5.594841 2.382228 1.096875 ESP Fit Center 1821 is at 2.696762 3.519641 1.096875 ESP Fit Center 1822 is at 2.302101 3.397904 1.096875 ESP Fit Center 1823 is at 1.929993 3.218706 1.096875 ESP Fit Center 1824 is at 1.588748 2.986050 1.096875 ESP Fit Center 1825 is at 3.926563 -1.868473 1.096875 ESP Fit Center 1826 is at 4.321224 -1.746737 1.096875 ESP Fit Center 1827 is at 4.693332 -1.567539 1.096875 ESP Fit Center 1828 is at 5.034577 -1.334882 1.096875 ESP Fit Center 1829 is at 5.337334 -1.053965 1.096875 ESP Fit Center 1830 is at 5.594841 -0.731061 1.096875 ESP Fit Center 1831 is at 5.801346 -0.373385 1.096875 ESP Fit Center 1832 is at 5.952235 0.011075 1.096875 ESP Fit Center 1833 is at 6.044138 0.413729 1.096875 ESP Fit Center 1834 is at 6.162348 0.825584 0.695352 ESP Fit Center 1835 is at 6.131970 1.240647 0.695352 ESP Fit Center 1836 is at 6.041481 1.646864 0.695352 ESP Fit Center 1837 is at 5.892811 2.035576 0.695352 ESP Fit Center 1838 is at 2.391232 3.523586 0.695352 ESP Fit Center 1839 is at 2.008208 3.360819 0.695352 ESP Fit Center 1840 is at 1.652966 3.144017 0.695352 ESP Fit Center 1841 is at 5.135169 -1.365588 0.695352 ESP Fit Center 1842 is at 5.434774 -1.076733 0.695352 ESP Fit Center 1843 is at 5.689128 -0.747333 0.695352 ESP Fit Center 1844 is at 5.892811 -0.384409 0.695352 ESP Fit Center 1845 is at 6.041481 0.004304 0.695352 ESP Fit Center 1846 is at 6.131970 0.410520 0.695352 ESP Fit Center 1847 is at 6.191662 0.825584 0.285485 ESP Fit Center 1848 is at 6.162348 1.235450 0.285485 ESP Fit Center 1849 is at 6.075002 1.636973 0.285485 ESP Fit Center 1850 is at 2.115267 3.445324 0.285485 ESP Fit Center 1851 is at 1.754617 3.248394 0.285485 ESP Fit Center 1852 is at 5.488221 -1.060415 0.285485 ESP Fit Center 1853 is at 5.734473 -0.731462 0.285485 ESP Fit Center 1854 is at 5.931403 -0.370812 0.285485 ESP Fit Center 1855 is at 6.075002 0.014194 0.285485 ESP Fit Center 1856 is at 6.162348 0.415717 0.285485 ESP Fit Center 1857 is at 6.162348 0.825584 -0.124382 ESP Fit Center 1858 is at 6.131970 1.240647 -0.124382 ESP Fit Center 1859 is at 6.041481 1.646864 -0.124382 ESP Fit Center 1860 is at 2.008208 3.360819 -0.124382 ESP Fit Center 1861 is at 1.652966 3.144017 -0.124382 ESP Fit Center 1862 is at 5.892811 -0.384409 -0.124382 ESP Fit Center 1863 is at 6.041481 0.004304 -0.124382 ESP Fit Center 1864 is at 6.131970 0.410520 -0.124382 ESP Fit Center 1865 is at 6.075002 0.825584 -0.525905 ESP Fit Center 1866 is at 6.044138 1.237438 -0.525905 ESP Fit Center 1867 is at 5.952235 0.011075 -0.525905 ESP Fit Center 1868 is at 6.044138 0.413729 -0.525905 ESP Fit Center 1869 is at 5.931403 0.825584 -0.910910 ESP Fit Center 1870 is at 5.899149 1.235401 -0.910910 ESP Fit Center 1871 is at 5.899149 0.415766 -0.910910 ESP Fit Center 1872 is at 5.734473 0.825584 -1.271561 ESP Fit Center 1873 is at 5.699623 1.235041 -1.271561 ESP Fit Center 1874 is at 5.699623 0.416127 -1.271561 ESP Fit Center 1875 is at 5.488221 0.825584 -1.600514 ESP Fit Center 1876 is at 5.197661 0.825584 -1.891074 ESP Fit Center 1877 is at 4.435906 1.234775 -2.334255 ESP Fit Center 1878 is at 4.014347 1.231279 -2.477855 ESP Fit Center 1879 is at 3.516596 1.180539 -2.565201 ESP Fit Center 1880 is at 3.656551 0.421494 3.899898 ESP Fit Center 1881 is at 4.068150 0.421494 3.861758 ESP Fit Center 1882 is at 3.862351 0.777949 3.861758 ESP Fit Center 1883 is at 3.450752 0.777949 3.861758 ESP Fit Center 1884 is at 3.244952 0.421494 3.861758 ESP Fit Center 1885 is at 3.450752 0.065039 3.861758 ESP Fit Center 1886 is at 3.862351 0.065039 3.861758 ESP Fit Center 1887 is at 4.465733 0.421494 3.748636 ESP Fit Center 1888 is at 4.357323 0.826085 3.748636 ESP Fit Center 1889 is at 4.061142 1.122266 3.748636 ESP Fit Center 1890 is at 3.656551 1.230676 3.748636 ESP Fit Center 1891 is at 3.251961 1.122266 3.748636 ESP Fit Center 1892 is at 2.955780 0.826085 3.748636 ESP Fit Center 1893 is at 2.847370 0.421494 3.748636 ESP Fit Center 1894 is at 2.955780 0.016904 3.748636 ESP Fit Center 1895 is at 3.251961 -0.279277 3.748636 ESP Fit Center 1896 is at 3.656551 -0.387687 3.748636 ESP Fit Center 1897 is at 4.061142 -0.279277 3.748636 ESP Fit Center 1898 is at 4.357323 0.016904 3.748636 ESP Fit Center 1899 is at 4.835759 0.421494 3.564385 ESP Fit Center 1900 is at 4.756130 0.847473 3.564385 ESP Fit Center 1901 is at 4.527997 1.215922 3.564385 ESP Fit Center 1902 is at 4.182170 1.477078 3.564385 ESP Fit Center 1903 is at 3.765355 1.595672 3.564385 ESP Fit Center 1904 is at 3.333846 1.555687 3.564385 ESP Fit Center 1905 is at 2.945920 1.362523 3.564385 ESP Fit Center 1906 is at 2.653968 1.042267 3.564385 ESP Fit Center 1907 is at 2.497421 0.638173 3.564385 ESP Fit Center 1908 is at 2.497421 0.204815 3.564385 ESP Fit Center 1909 is at 2.653968 -0.199279 3.564385 ESP Fit Center 1910 is at 2.945920 -0.519534 3.564385 ESP Fit Center 1911 is at 3.333846 -0.712698 3.564385 ESP Fit Center 1912 is at 3.765355 -0.752683 3.564385 ESP Fit Center 1913 is at 4.182170 -0.634089 3.564385 ESP Fit Center 1914 is at 4.527997 -0.372933 3.564385 ESP Fit Center 1915 is at 4.756130 -0.004485 3.564385 ESP Fit Center 1916 is at 5.165630 0.421494 3.315278 ESP Fit Center 1917 is at 5.104501 0.846651 3.315278 ESP Fit Center 1918 is at 4.926069 1.237364 3.315278 ESP Fit Center 1919 is at 4.644787 1.561980 3.315278 ESP Fit Center 1920 is at 4.283445 1.794200 3.315278 ESP Fit Center 1921 is at 3.871316 1.915212 3.315278 ESP Fit Center 1922 is at 3.441787 1.915212 3.315278 ESP Fit Center 1923 is at 3.029658 1.794200 3.315278 ESP Fit Center 1924 is at 2.668315 1.561980 3.315278 ESP Fit Center 1925 is at 2.387034 1.237364 3.315278 ESP Fit Center 1926 is at 2.208601 0.846651 3.315278 ESP Fit Center 1927 is at 2.147473 0.421494 3.315278 ESP Fit Center 1928 is at 2.208601 -0.003662 3.315278 ESP Fit Center 1929 is at 2.387034 -0.394375 3.315278 ESP Fit Center 1930 is at 2.668315 -0.718991 3.315278 ESP Fit Center 1931 is at 3.029658 -0.951212 3.315278 ESP Fit Center 1932 is at 3.441787 -1.072224 3.315278 ESP Fit Center 1933 is at 3.871316 -1.072224 3.315278 ESP Fit Center 1934 is at 4.283445 -0.951212 3.315278 ESP Fit Center 1935 is at 4.644787 -0.718991 3.315278 ESP Fit Center 1936 is at 4.926069 -0.394375 3.315278 ESP Fit Center 1937 is at 5.104501 -0.003662 3.315278 ESP Fit Center 1938 is at 5.444110 0.421494 3.009800 ESP Fit Center 1939 is at 5.395926 0.833734 3.009800 ESP Fit Center 1940 is at 5.253972 1.223749 3.009800 ESP Fit Center 1941 is at 5.025901 1.570515 3.009800 ESP Fit Center 1942 is at 4.724007 1.855336 3.009800 ESP Fit Center 1943 is at 4.364567 2.062859 3.009800 ESP Fit Center 1944 is at 3.966958 2.181896 3.009800 ESP Fit Center 1945 is at 3.552614 2.206029 3.009800 ESP Fit Center 1946 is at 3.143874 2.133957 3.009800 ESP Fit Center 1947 is at 2.762772 1.969565 3.009800 ESP Fit Center 1948 is at 2.429854 1.721717 3.009800 ESP Fit Center 1949 is at 2.163068 1.403774 3.009800 ESP Fit Center 1950 is at 1.976796 1.032875 3.009800 ESP Fit Center 1951 is at 1.881080 0.629017 3.009800 ESP Fit Center 1952 is at 1.881080 0.213971 3.009800 ESP Fit Center 1953 is at 1.976796 -0.189887 3.009800 ESP Fit Center 1954 is at 2.163068 -0.560785 3.009800 ESP Fit Center 1955 is at 2.429854 -0.878729 3.009800 ESP Fit Center 1956 is at 2.762772 -1.126577 3.009800 ESP Fit Center 1957 is at 3.143874 -1.290968 3.009800 ESP Fit Center 1958 is at 3.552614 -1.363040 3.009800 ESP Fit Center 1959 is at 3.966958 -1.338907 3.009800 ESP Fit Center 1960 is at 4.364567 -1.219871 3.009800 ESP Fit Center 1961 is at 4.724007 -1.012348 3.009800 ESP Fit Center 1962 is at 5.025901 -0.727526 3.009800 ESP Fit Center 1963 is at 5.253972 -0.380761 3.009800 ESP Fit Center 1964 is at 5.395926 0.009255 3.009800 ESP Fit Center 1965 is at 5.661717 0.421494 2.658352 ESP Fit Center 1966 is at 5.617899 0.838392 2.658352 ESP Fit Center 1967 is at 5.488361 1.237069 2.658352 ESP Fit Center 1968 is at 5.278764 1.600101 2.658352 ESP Fit Center 1969 is at 4.998269 1.911623 2.658352 ESP Fit Center 1970 is at 4.659134 2.158019 2.658352 ESP Fit Center 1971 is at 4.276182 2.328520 2.658352 ESP Fit Center 1972 is at 3.866148 2.415676 2.658352 ESP Fit Center 1973 is at 1.651386 0.421494 2.658352 ESP Fit Center 1974 is at 1.695203 0.004597 2.658352 ESP Fit Center 1975 is at 2.653968 -1.315030 2.658352 ESP Fit Center 1976 is at 3.036921 -1.485532 2.658352 ESP Fit Center 1977 is at 3.446954 -1.572687 2.658352 ESP Fit Center 1978 is at 3.866148 -1.572687 2.658352 ESP Fit Center 1979 is at 4.276182 -1.485532 2.658352 ESP Fit Center 1980 is at 4.659134 -1.315030 2.658352 ESP Fit Center 1981 is at 4.998269 -1.068634 2.658352 ESP Fit Center 1982 is at 5.278764 -0.757113 2.658352 ESP Fit Center 1983 is at 5.488361 -0.394080 2.658352 ESP Fit Center 1984 is at 5.617899 0.004597 2.658352 ESP Fit Center 1985 is at 5.811041 0.421494 2.272903 ESP Fit Center 1986 is at 5.769643 0.841814 2.272903 ESP Fit Center 1987 is at 5.647040 1.245982 2.272903 ESP Fit Center 1988 is at 5.447944 1.618464 2.272903 ESP Fit Center 1989 is at 5.180005 1.944948 2.272903 ESP Fit Center 1990 is at 3.236231 -1.691597 2.272903 ESP Fit Center 1991 is at 3.656551 -1.732995 2.272903 ESP Fit Center 1992 is at 4.076871 -1.691597 2.272903 ESP Fit Center 1993 is at 4.481039 -1.568994 2.272903 ESP Fit Center 1994 is at 4.853521 -1.369898 2.272903 ESP Fit Center 1995 is at 5.180005 -1.101960 2.272903 ESP Fit Center 1996 is at 5.447944 -0.775476 2.272903 ESP Fit Center 1997 is at 5.647040 -0.402993 2.272903 ESP Fit Center 1998 is at 5.769643 0.001174 2.272903 ESP Fit Center 1999 is at 5.886996 0.421494 1.866580 ESP Fit Center 2000 is at 5.846689 0.843609 1.866580 ESP Fit Center 2001 is at 5.727224 1.250467 1.866580 ESP Fit Center 2002 is at 3.339126 -1.786248 1.866580 ESP Fit Center 2003 is at 3.762680 -1.806424 1.866580 ESP Fit Center 2004 is at 4.182399 -1.746078 1.866580 ESP Fit Center 2005 is at 4.583111 -1.607389 1.866580 ESP Fit Center 2006 is at 4.950336 -1.395372 1.866580 ESP Fit Center 2007 is at 5.270800 -1.117689 1.866580 ESP Fit Center 2008 is at 5.532921 -0.784375 1.866580 ESP Fit Center 2009 is at 5.727224 -0.407478 1.866580 ESP Fit Center 2010 is at 5.846689 -0.000620 1.866580 ESP Fit Center 2011 is at 3.762680 -1.806424 1.453217 ESP Fit Center 2012 is at 4.182399 -1.746078 1.453217 ESP Fit Center 2013 is at 4.583111 -1.607389 1.453217 ESP Fit Center 2014 is at 4.950336 -1.395372 1.453217 ESP Fit Center 2015 is at 5.270800 -1.117689 1.453217 ESP Fit Center 2016 is at 5.532921 -0.784375 1.453217 ESP Fit Center 2017 is at 5.727224 -0.407478 1.453217 ESP Fit Center 2018 is at 5.846689 -0.000620 1.453217 ESP Fit Center 2019 is at 5.090164 2.876008 1.316267 ESP Fit Center 2020 is at 4.808883 3.200624 1.316267 ESP Fit Center 2021 is at 4.447541 3.432844 1.316267 ESP Fit Center 2022 is at 4.035411 3.553857 1.316267 ESP Fit Center 2023 is at 3.605883 3.553857 1.316267 ESP Fit Center 2024 is at 5.418068 2.862393 1.010788 ESP Fit Center 2025 is at 5.189996 3.209159 1.010788 ESP Fit Center 2026 is at 4.888103 3.493981 1.010788 ESP Fit Center 2027 is at 4.528663 3.701504 1.010788 ESP Fit Center 2028 is at 4.131053 3.820540 1.010788 ESP Fit Center 2029 is at 3.716710 3.844673 1.010788 ESP Fit Center 2030 is at 3.307969 3.772601 1.010788 ESP Fit Center 2031 is at 2.926868 3.608210 1.010788 ESP Fit Center 2032 is at 5.781995 2.477036 0.659340 ESP Fit Center 2033 is at 5.652457 2.875713 0.659340 ESP Fit Center 2034 is at 5.442860 3.238745 0.659340 ESP Fit Center 2035 is at 5.162365 3.550267 0.659340 ESP Fit Center 2036 is at 4.823230 3.796663 0.659340 ESP Fit Center 2037 is at 4.440277 3.967165 0.659340 ESP Fit Center 2038 is at 4.030244 4.054320 0.659340 ESP Fit Center 2039 is at 3.611050 4.054320 0.659340 ESP Fit Center 2040 is at 3.201017 3.967165 0.659340 ESP Fit Center 2041 is at 2.818064 3.796663 0.659340 ESP Fit Center 2042 is at 5.975136 2.060139 0.273892 ESP Fit Center 2043 is at 5.933738 2.480459 0.273892 ESP Fit Center 2044 is at 5.811136 2.884626 0.273892 ESP Fit Center 2045 is at 5.612039 3.257109 0.273892 ESP Fit Center 2046 is at 5.344101 3.583593 0.273892 ESP Fit Center 2047 is at 5.017617 3.851531 0.273892 ESP Fit Center 2048 is at 4.645134 4.050627 0.273892 ESP Fit Center 2049 is at 4.240967 4.173230 0.273892 ESP Fit Center 2050 is at 3.820647 4.214628 0.273892 ESP Fit Center 2051 is at 3.400327 4.173230 0.273892 ESP Fit Center 2052 is at 2.996160 4.050627 0.273892 ESP Fit Center 2053 is at 2.623677 3.851531 0.273892 ESP Fit Center 2054 is at 2.297193 3.583593 0.273892 ESP Fit Center 2055 is at 6.051091 2.060139 -0.132432 ESP Fit Center 2056 is at 6.010784 2.482253 -0.132432 ESP Fit Center 2057 is at 5.891320 2.889111 -0.132432 ESP Fit Center 2058 is at 5.697016 3.266008 -0.132432 ESP Fit Center 2059 is at 5.434896 3.599322 -0.132432 ESP Fit Center 2060 is at 5.114432 3.877005 -0.132432 ESP Fit Center 2061 is at 4.747207 4.089022 -0.132432 ESP Fit Center 2062 is at 4.346494 4.227710 -0.132432 ESP Fit Center 2063 is at 3.926776 4.288057 -0.132432 ESP Fit Center 2064 is at 3.503222 4.267880 -0.132432 ESP Fit Center 2065 is at 3.091140 4.167911 -0.132432 ESP Fit Center 2066 is at 2.705425 3.991760 -0.132432 ESP Fit Center 2067 is at 2.360016 3.745796 -0.132432 ESP Fit Center 2068 is at 2.067399 3.438908 -0.132432 ESP Fit Center 2069 is at 6.051091 2.060139 -0.545795 ESP Fit Center 2070 is at 6.010784 2.482253 -0.545795 ESP Fit Center 2071 is at 5.891320 2.889111 -0.545795 ESP Fit Center 2072 is at 5.697016 3.266008 -0.545795 ESP Fit Center 2073 is at 5.434896 3.599322 -0.545795 ESP Fit Center 2074 is at 5.114432 3.877005 -0.545795 ESP Fit Center 2075 is at 4.747207 4.089022 -0.545795 ESP Fit Center 2076 is at 4.346494 4.227710 -0.545795 ESP Fit Center 2077 is at 3.926776 4.288057 -0.545795 ESP Fit Center 2078 is at 3.503222 4.267880 -0.545795 ESP Fit Center 2079 is at 3.091140 4.167911 -0.545795 ESP Fit Center 2080 is at 2.705425 3.991760 -0.545795 ESP Fit Center 2081 is at 2.360016 3.745796 -0.545795 ESP Fit Center 2082 is at 2.067399 3.438908 -0.545795 ESP Fit Center 2083 is at 6.010784 1.638024 -0.545795 ESP Fit Center 2084 is at 5.975136 2.060139 -0.952119 ESP Fit Center 2085 is at 5.933738 2.480459 -0.952119 ESP Fit Center 2086 is at 5.811136 2.884626 -0.952119 ESP Fit Center 2087 is at 5.612039 3.257109 -0.952119 ESP Fit Center 2088 is at 5.344101 3.583593 -0.952119 ESP Fit Center 2089 is at 5.017617 3.851531 -0.952119 ESP Fit Center 2090 is at 4.645134 4.050627 -0.952119 ESP Fit Center 2091 is at 4.240967 4.173230 -0.952119 ESP Fit Center 2092 is at 3.820647 4.214628 -0.952119 ESP Fit Center 2093 is at 3.400327 4.173230 -0.952119 ESP Fit Center 2094 is at 2.996160 4.050627 -0.952119 ESP Fit Center 2095 is at 2.623677 3.851531 -0.952119 ESP Fit Center 2096 is at 2.297193 3.583593 -0.952119 ESP Fit Center 2097 is at 2.029254 3.257109 -0.952119 ESP Fit Center 2098 is at 5.933738 1.639819 -0.952119 ESP Fit Center 2099 is at 5.825813 2.060139 -1.337567 ESP Fit Center 2100 is at 5.781995 2.477036 -1.337567 ESP Fit Center 2101 is at 5.652457 2.875713 -1.337567 ESP Fit Center 2102 is at 5.442860 3.238745 -1.337567 ESP Fit Center 2103 is at 5.162365 3.550267 -1.337567 ESP Fit Center 2104 is at 4.823230 3.796663 -1.337567 ESP Fit Center 2105 is at 4.440277 3.967165 -1.337567 ESP Fit Center 2106 is at 4.030244 4.054320 -1.337567 ESP Fit Center 2107 is at 3.611050 4.054320 -1.337567 ESP Fit Center 2108 is at 3.201017 3.967165 -1.337567 ESP Fit Center 2109 is at 2.818064 3.796663 -1.337567 ESP Fit Center 2110 is at 2.478929 3.550267 -1.337567 ESP Fit Center 2111 is at 2.198434 3.238745 -1.337567 ESP Fit Center 2112 is at 5.781995 1.643241 -1.337567 ESP Fit Center 2113 is at 5.608206 2.060139 -1.689015 ESP Fit Center 2114 is at 5.560022 2.472378 -1.689015 ESP Fit Center 2115 is at 5.418068 2.862393 -1.689015 ESP Fit Center 2116 is at 5.189996 3.209159 -1.689015 ESP Fit Center 2117 is at 4.888103 3.493981 -1.689015 ESP Fit Center 2118 is at 4.528663 3.701504 -1.689015 ESP Fit Center 2119 is at 4.131053 3.820540 -1.689015 ESP Fit Center 2120 is at 3.716710 3.844673 -1.689015 ESP Fit Center 2121 is at 3.307969 3.772601 -1.689015 ESP Fit Center 2122 is at 2.926868 3.608210 -1.689015 ESP Fit Center 2123 is at 2.593950 3.360362 -1.689015 ESP Fit Center 2124 is at 2.327164 3.042418 -1.689015 ESP Fit Center 2125 is at 5.418068 1.257884 -1.689015 ESP Fit Center 2126 is at 5.560022 1.647899 -1.689015 ESP Fit Center 2127 is at 5.329725 2.060139 -1.994493 ESP Fit Center 2128 is at 5.268597 2.485295 -1.994493 ESP Fit Center 2129 is at 5.090164 2.876008 -1.994493 ESP Fit Center 2130 is at 4.808883 3.200624 -1.994493 ESP Fit Center 2131 is at 4.447541 3.432844 -1.994493 ESP Fit Center 2132 is at 4.035411 3.553857 -1.994493 ESP Fit Center 2133 is at 3.605883 3.553857 -1.994493 ESP Fit Center 2134 is at 3.193753 3.432844 -1.994493 ESP Fit Center 2135 is at 2.832411 3.200624 -1.994493 ESP Fit Center 2136 is at 2.551130 2.876008 -1.994493 ESP Fit Center 2137 is at 5.090164 1.244269 -1.994493 ESP Fit Center 2138 is at 5.268597 1.634982 -1.994493 ESP Fit Center 2139 is at 4.999855 2.060139 -2.243600 ESP Fit Center 2140 is at 4.920226 2.486118 -2.243600 ESP Fit Center 2141 is at 4.692092 2.854566 -2.243600 ESP Fit Center 2142 is at 4.346265 3.115722 -2.243600 ESP Fit Center 2143 is at 3.929451 3.234316 -2.243600 ESP Fit Center 2144 is at 3.497941 3.194331 -2.243600 ESP Fit Center 2145 is at 3.110015 3.001167 -2.243600 ESP Fit Center 2146 is at 2.818064 2.680912 -2.243600 ESP Fit Center 2147 is at 4.692092 1.265711 -2.243600 ESP Fit Center 2148 is at 4.920226 1.634160 -2.243600 ESP Fit Center 2149 is at 4.629828 2.060139 -2.427851 ESP Fit Center 2150 is at 4.521419 2.464729 -2.427851 ESP Fit Center 2151 is at 4.225238 2.760910 -2.427851 ESP Fit Center 2152 is at 3.820647 2.869320 -2.427851 ESP Fit Center 2153 is at 3.416056 2.760910 -2.427851 ESP Fit Center 2154 is at 3.119875 2.464729 -2.427851 ESP Fit Center 2155 is at 4.225238 1.359367 -2.427851 ESP Fit Center 2156 is at 4.521419 1.655548 -2.427851 ESP Fit Center 2157 is at 4.232246 2.060139 -2.540973 ESP Fit Center 2158 is at 4.026446 2.416594 -2.540973 ESP Fit Center 2159 is at 3.614847 2.416594 -2.540973 ESP Fit Center 2160 is at 3.409048 2.060139 -2.540973 ESP Fit Center 2161 is at 3.614847 1.703683 -2.540973 ESP Fit Center 2162 is at 4.026446 1.703683 -2.540973 ESP Fit Center 2163 is at 3.820647 2.060139 -2.579113 ESP Fit Center 2164 is at 1.252354 0.797669 2.426007 ESP Fit Center 2165 is at 1.259362 1.498440 2.312885 ESP Fit Center 2166 is at 0.963181 1.202259 2.312885 ESP Fit Center 2167 is at 0.854772 0.797669 2.312885 ESP Fit Center 2168 is at 0.963181 0.393078 2.312885 ESP Fit Center 2169 is at 1.341247 1.931861 2.128634 ESP Fit Center 2170 is at 0.953321 1.738697 2.128634 ESP Fit Center 2171 is at 0.661370 1.418442 2.128634 ESP Fit Center 2172 is at 0.504823 1.014348 2.128634 ESP Fit Center 2173 is at 0.504823 0.580990 2.128634 ESP Fit Center 2174 is at 1.037059 2.170374 1.879528 ESP Fit Center 2175 is at 0.675717 1.938154 1.879528 ESP Fit Center 2176 is at 0.394435 1.613538 1.879528 ESP Fit Center 2177 is at 0.216003 1.222825 1.879528 ESP Fit Center 2178 is at 1.151275 2.510131 1.574049 ESP Fit Center 2179 is at 0.770174 2.345740 1.574049 ESP Fit Center 2180 is at 0.437256 2.097892 1.574049 ESP Fit Center 2181 is at 0.170469 1.779948 1.574049 ESP Fit Center 2182 is at 1.044323 2.704695 1.222602 ESP Fit Center 2183 is at 0.661370 2.534193 1.222602 ESP Fit Center 2184 is at 0.322235 2.287797 1.222602 ESP Fit Center 2185 is at 0.041740 1.976276 1.222602 ESP Fit Center 2186 is at 1.243633 2.910760 0.837153 ESP Fit Center 2187 is at 0.839465 2.788157 0.837153 ESP Fit Center 2188 is at 0.466983 2.589061 0.837153 ESP Fit Center 2189 is at 0.140499 2.321123 0.837153 ESP Fit Center 2190 is at 1.346528 3.005410 0.430829 ESP Fit Center 2191 is at -1.598028 2.071757 -1.765515 ESP Fit Center 2192 is at -2.008061 2.158913 -1.765515 ESP Fit Center 2193 is at -1.509642 1.806097 -2.116963 ESP Fit Center 2194 is at -1.907252 1.925133 -2.116963 ESP Fit Center 2195 is at -2.321595 1.949266 -2.116963 ESP Fit Center 2196 is at -3.111437 -1.383340 -2.116963 ESP Fit Center 2197 is at -1.590764 1.537437 -2.422441 ESP Fit Center 2198 is 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-3.026839 0.164731 -2.855799 ESP Fit Center 2217 is at -2.918429 -0.239859 -2.855799 ESP Fit Center 2218 is at -2.622248 -0.536040 -2.855799 ESP Fit Center 2219 is at -2.217658 -0.644450 -2.855799 ESP Fit Center 2220 is at -2.011858 0.521187 -2.968921 ESP Fit Center 2221 is at -2.423457 0.521187 -2.968921 ESP Fit Center 2222 is at -2.629257 0.164731 -2.968921 ESP Fit Center 2223 is at -2.423457 -0.191724 -2.968921 ESP Fit Center 2224 is at -2.217658 0.164731 -3.007061 ESP Fit Center 2225 is at -0.907453 -4.392862 0.629727 ESP Fit Center 2226 is at 2.313891 -3.277944 -1.011969 ESP Fit Center 2227 is at -0.490697 -2.850172 -2.446383 ESP Fit Center 2228 is at -1.534422 -4.173372 0.797733 ESP Fit Center 2229 is at -1.106155 -4.193773 0.797733 ESP Fit Center 2230 is at -3.491828 -2.569853 0.393640 ESP Fit Center 2231 is at -2.846818 -3.649418 0.393640 ESP Fit Center 2232 is at -2.515531 -3.913611 0.393640 ESP Fit Center 2233 is at -2.142395 -4.114404 0.393640 ESP Fit Center 2234 is at 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1.303872 -3.249483 ESP Fit Center 2253 is at 2.449752 -3.053948 -1.278534 ESP Fit Center 2254 is at 2.032473 -3.306158 -1.684858 ESP Fit Center 2255 is at 2.358957 -3.038219 -1.684858 ESP Fit Center 2256 is at 2.626895 -2.711736 -1.684858 ESP Fit Center 2257 is at 1.838086 -3.251290 -2.070307 ESP Fit Center 2258 is at 2.177221 -3.004894 -2.070307 ESP Fit Center 2259 is at 2.457716 -2.693372 -2.070307 ESP Fit Center 2260 is at 1.145909 -3.275167 -2.421755 ESP Fit Center 2261 is at 1.543519 -3.156130 -2.421755 ESP Fit Center 2262 is at 1.902959 -2.948608 -2.421755 ESP Fit Center 2263 is at 2.204852 -2.663786 -2.421755 ESP Fit Center 2264 is at 2.432924 -2.317020 -2.421755 ESP Fit Center 2265 is at 2.574878 -1.927005 -2.421755 ESP Fit Center 2266 is at 2.344581 -1.514765 -2.727233 ESP Fit Center 2267 is at 2.283453 -1.089609 -2.727233 ESP Fit Center 2268 is at 2.105020 -0.698896 -2.727233 ESP Fit Center 2269 is at -0.434015 -2.330635 -2.727233 ESP Fit Center 2270 is at -0.152733 -2.655251 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ESP Fit Center 2289 is at 1.536274 -1.110175 -3.160591 ESP Fit Center 2290 is at 0.134731 -1.919356 -3.160591 ESP Fit Center 2291 is at 0.430912 -2.215537 -3.160591 ESP Fit Center 2292 is at 0.835503 -2.323947 -3.160591 ESP Fit Center 2293 is at 1.240094 -2.215537 -3.160591 ESP Fit Center 2294 is at 1.536274 -1.919356 -3.160591 ESP Fit Center 2295 is at 1.247102 -1.514765 -3.273713 ESP Fit Center 2296 is at 1.041302 -1.158310 -3.273713 ESP Fit Center 2297 is at 0.629703 -1.871220 -3.273713 ESP Fit Center 2298 is at 1.041302 -1.871220 -3.273713 ESP Fit Center 2299 is at 0.835503 -1.514765 -3.311853 ESP Fit Center 2300 is at 1.011690 -2.533605 3.508244 ESP Fit Center 2301 is at 1.428446 -2.533605 3.471783 ESP Fit Center 2302 is at 1.220068 -2.172684 3.471783 ESP Fit Center 2303 is at 0.803312 -2.172684 3.471783 ESP Fit Center 2304 is at 1.832538 -2.533605 3.363506 ESP Fit Center 2305 is at 1.722566 -2.123181 3.363506 ESP Fit Center 2306 is at 0.300814 -2.123181 3.363506 ESP Fit Center 2307 is at 1.722566 -2.944029 3.363506 ESP Fit Center 2308 is at 2.211690 -2.533605 3.186705 ESP Fit Center 2309 is at 2.139321 -2.123181 3.186705 ESP Fit Center 2310 is at -0.115941 -2.123181 3.186705 ESP Fit Center 2311 is at 1.930943 -3.304950 3.186705 ESP Fit Center 2312 is at 2.139321 -2.944029 3.186705 ESP Fit Center 2313 is at 2.554380 -2.533605 2.946751 ESP Fit Center 2314 is at 2.497173 -2.117392 2.946751 ESP Fit Center 2315 is at -0.403283 -1.918996 2.946751 ESP Fit Center 2316 is at 2.064658 -3.661059 2.946751 ESP Fit Center 2317 is at 2.329794 -3.335162 2.946751 ESP Fit Center 2318 is at 2.497173 -2.949818 2.946751 ESP Fit Center 2319 is at 2.850197 -2.533605 2.650934 ESP Fit Center 2320 is at 2.800639 -2.109616 2.650934 ESP Fit Center 2321 is at -0.715941 -1.904799 2.650934 ESP Fit Center 2322 is at 2.109570 -4.008314 2.650934 ESP Fit Center 2323 is at 2.420068 -3.715374 2.650934 ESP Fit Center 2324 is at 2.921708 -1.713952 2.308244 ESP Fit Center 2325 is at 2.111121 -4.297479 2.308244 ESP Fit Center 2326 is at 1.948560 -4.585064 1.929092 ESP Fit Center 2327 is at 1.742064 -4.781464 1.525000 ESP Fit Center 2328 is at 1.428446 -4.897144 1.108244 ESP Fit Center 2329 is at 1.832538 -4.788867 1.108244 ESP Fit Center 2330 is at 0.905650 -4.894764 0.691488 ESP Fit Center 2331 is at 1.328955 -4.875753 0.691488 ESP Fit Center 2332 is at 1.742064 -4.781464 0.691488 ESP Fit Center 2333 is at 1.543388 -4.725295 0.287396 ESP Fit Center 2334 is at 1.733550 -4.482686 -0.091756 ESP Fit Center 2335 is at -0.740369 -4.543664 0.512993 ESP Fit Center 2336 is at -0.380933 -4.774659 0.512993 ESP Fit Center 2337 is at 0.029022 -4.895033 0.512993 ESP Fit Center 2338 is at 0.456284 -4.895033 0.512993 ESP Fit Center 2339 is at -1.052166 -4.556305 0.148949 ESP Fit Center 2340 is at -0.740019 -4.832842 0.148949 ESP Fit Center 2341 is at -0.370764 -5.026643 0.148949 ESP Fit Center 2342 is at 0.034142 -5.126443 0.148949 ESP Fit Center 2343 is at 0.451165 -5.126443 0.148949 ESP Fit Center 2344 is at 0.856070 -5.026643 0.148949 ESP Fit Center 2345 is at 1.225326 -4.832842 0.148949 ESP Fit Center 2346 is at -1.220827 -4.576282 -0.256867 ESP Fit Center 2347 is at -0.924433 -4.872676 -0.256867 ESP Fit Center 2348 is at -0.569517 -5.095684 -0.256867 ESP Fit Center 2349 is at -0.173875 -5.234126 -0.256867 ESP Fit Center 2350 is at 0.242653 -5.281057 -0.256867 ESP Fit Center 2351 is at 0.659182 -5.234126 -0.256867 ESP Fit Center 2352 is at 1.054824 -5.095684 -0.256867 ESP Fit Center 2353 is at 1.409740 -4.872676 -0.256867 ESP Fit Center 2354 is at 1.706134 -4.576282 -0.256867 ESP Fit Center 2355 is at -1.402513 -4.399059 -0.684107 ESP Fit Center 2356 is at -1.151258 -4.729578 -0.684107 ESP Fit Center 2357 is at -0.834826 -4.998358 -0.684107 ESP Fit Center 2358 is at -0.468012 -5.192831 -0.684107 ESP Fit Center 2359 is at -0.067968 -5.303902 -0.684107 ESP Fit Center 2360 is at 0.346600 -5.326380 -0.684107 ESP Fit Center 2361 is at 0.756308 -5.259211 -0.684107 ESP Fit Center 2362 is at 1.141997 -5.105539 -0.684107 ESP Fit Center 2363 is at 1.485635 -4.872547 -0.684107 ESP Fit Center 2364 is at 1.771152 -4.571130 -0.684107 ESP Fit Center 2365 is at 1.985198 -4.215382 -0.684107 ESP Fit Center 2366 is at -1.443836 -4.221366 -1.111348 ESP Fit Center 2367 is at -1.220827 -4.576282 -1.111348 ESP Fit Center 2368 is at -0.924433 -4.872676 -1.111348 ESP Fit Center 2369 is at -0.569517 -5.095684 -1.111348 ESP Fit Center 2370 is at -0.173875 -5.234126 -1.111348 ESP Fit Center 2371 is at 0.242653 -5.281057 -1.111348 ESP Fit Center 2372 is at 0.659182 -5.234126 -1.111348 ESP Fit Center 2373 is at 1.054824 -5.095684 -1.111348 ESP Fit Center 2374 is at 1.409740 -4.872676 -1.111348 ESP Fit Center 2375 is at 1.706134 -4.576282 -1.111348 ESP Fit Center 2376 is at 1.929142 -4.221366 -1.111348 ESP Fit Center 2377 is at 2.067583 -3.825724 -1.111348 ESP Fit Center 2378 is at 1.972513 -3.409195 -1.517164 ESP Fit Center 2379 is at -1.289062 -4.213102 -1.517164 ESP Fit Center 2380 is at -1.052166 -4.556305 -1.517164 ESP Fit Center 2381 is at -0.740019 -4.832842 -1.517164 ESP Fit Center 2382 is at -0.370764 -5.026643 -1.517164 ESP Fit Center 2383 is at 0.034142 -5.126443 -1.517164 ESP Fit Center 2384 is at 0.451165 -5.126443 -1.517164 ESP Fit Center 2385 is at 0.856070 -5.026643 -1.517164 ESP Fit Center 2386 is at 1.225326 -4.832842 -1.517164 ESP Fit Center 2387 is at 1.537472 -4.556305 -1.517164 ESP Fit Center 2388 is at 1.774368 -4.213102 -1.517164 ESP Fit Center 2389 is at 1.922247 -3.823178 -1.517164 ESP Fit Center 2390 is at 1.743770 -3.409195 -1.881208 ESP Fit Center 2391 is at -1.197657 -3.832109 -1.881208 ESP Fit Center 2392 is at -1.020166 -4.220760 -1.881208 ESP Fit Center 2393 is at -0.740369 -4.543664 -1.881208 ESP Fit Center 2394 is at -0.380933 -4.774659 -1.881208 ESP Fit Center 2395 is at 0.029022 -4.895033 -1.881208 ESP Fit Center 2396 is at 0.456284 -4.895033 -1.881208 ESP Fit Center 2397 is at 0.866240 -4.774659 -1.881208 ESP Fit Center 2398 is at 1.225675 -4.543664 -1.881208 ESP Fit Center 2399 is at 1.505473 -4.220760 -1.881208 ESP Fit Center 2400 is at 1.682964 -3.832109 -1.881208 ESP Fit Center 2401 is at 1.439754 -3.409195 -2.185224 ESP Fit Center 2402 is at -0.954447 -3.409195 -2.185224 ESP Fit Center 2403 is at -0.882253 -3.818628 -2.185224 ESP Fit Center 2404 is at -0.674379 -4.178677 -2.185224 ESP Fit Center 2405 is at -0.355897 -4.445915 -2.185224 ESP Fit Center 2406 is at 0.034779 -4.588109 -2.185224 ESP Fit Center 2407 is at 0.450528 -4.588109 -2.185224 ESP Fit Center 2408 is at 0.841203 -4.445915 -2.185224 ESP Fit Center 2409 is at 1.159685 -4.178677 -2.185224 ESP Fit Center 2410 is at 1.367560 -3.818628 -2.185224 ESP Fit Center 2411 is at 1.075710 -3.409195 -2.413968 ESP Fit Center 2412 is at -0.590404 -3.409195 -2.413968 ESP Fit Center 2413 is at -0.478795 -3.825724 -2.413968 ESP Fit Center 2414 is at -0.173875 -4.130644 -2.413968 ESP Fit Center 2415 is at 0.242653 -4.242252 -2.413968 ESP Fit Center 2416 is at 0.659182 -4.130644 -2.413968 ESP Fit Center 2417 is at 0.964102 -3.825724 -2.413968 ESP Fit Center 2418 is at 0.669893 -3.409195 -2.555969 ESP Fit Center 2419 is at 0.029033 -3.039195 -2.555969 ESP Fit Center 2420 is at -0.184587 -3.409195 -2.555969 ESP Fit Center 2421 is at 0.029033 -3.779196 -2.555969 ESP Fit Center 2422 is at 0.456273 -3.779196 -2.555969 ESP Fit Center 2423 is at 0.242653 -3.409195 -2.604107 ESP Fit Center 2424 is at -3.523468 -2.733231 0.010914 ESP Fit Center 2425 is at -3.375590 -3.123155 0.010914 ESP Fit Center 2426 is at -3.138694 -3.466358 0.010914 ESP Fit Center 2427 is at -2.826547 -3.742896 0.010914 ESP Fit Center 2428 is at -3.715736 -2.319248 -0.394903 ESP Fit Center 2429 is at -3.668805 -2.735777 -0.394903 ESP Fit Center 2430 is at -3.530364 -3.131419 -0.394903 ESP Fit Center 2431 is at -3.307355 -3.486335 -0.394903 ESP Fit Center 2432 is at -3.010961 -3.782729 -0.394903 ESP Fit Center 2433 is at -2.656045 -4.005737 -0.394903 ESP Fit Center 2434 is at -2.260403 -4.144179 -0.394903 ESP Fit Center 2435 is at -3.752620 -2.526837 -0.822143 ESP Fit Center 2436 is at -3.663369 -2.932307 -0.822143 ESP Fit Center 2437 is at -3.489040 -3.309112 -0.822143 ESP Fit Center 2438 is at -3.237786 -3.639631 -0.822143 ESP Fit Center 2439 is at -2.921354 -3.908411 -0.822143 ESP Fit Center 2440 is at -2.554540 -4.102884 -0.822143 ESP Fit Center 2441 is at -2.154496 -4.213955 -0.822143 ESP Fit Center 2442 is at -1.739928 -4.236433 -0.822143 ESP Fit Center 2443 is at -3.715736 -2.319248 -1.249383 ESP Fit Center 2444 is at -3.668805 -2.735777 -1.249383 ESP Fit Center 2445 is at -3.530364 -3.131419 -1.249383 ESP Fit Center 2446 is at -3.307355 -3.486335 -1.249383 ESP Fit Center 2447 is at -3.010961 -3.782729 -1.249383 ESP Fit Center 2448 is at -2.656045 -4.005737 -1.249383 ESP Fit Center 2449 is at -2.260403 -4.144179 -1.249383 ESP Fit Center 2450 is at -1.843875 -4.191110 -1.249383 ESP Fit Center 2451 is at -3.523468 -1.905266 -1.655200 ESP Fit Center 2452 is at -3.573735 -2.319248 -1.655200 ESP Fit Center 2453 is at -3.523468 -2.733231 -1.655200 ESP Fit Center 2454 is at -3.375590 -3.123155 -1.655200 ESP Fit Center 2455 is at -3.138694 -3.466358 -1.655200 ESP Fit Center 2456 is at -2.826547 -3.742896 -1.655200 ESP Fit Center 2457 is at -2.457292 -3.936696 -1.655200 ESP Fit Center 2458 is at -2.052386 -4.036496 -1.655200 ESP Fit Center 2459 is at -1.635363 -4.036496 -1.655200 ESP Fit Center 2460 is at -3.106694 -1.507684 -2.019243 ESP Fit Center 2461 is at -3.284185 -1.896335 -2.019243 ESP Fit Center 2462 is at -3.344991 -2.319248 -2.019243 ESP Fit Center 2463 is at -3.284185 -2.742162 -2.019243 ESP Fit Center 2464 is at -3.106694 -3.130813 -2.019243 ESP Fit Center 2465 is at -2.826897 -3.453717 -2.019243 ESP Fit Center 2466 is at -2.467461 -3.684712 -2.019243 ESP Fit Center 2467 is at -2.057506 -3.805086 -2.019243 ESP Fit Center 2468 is at -1.630244 -3.805086 -2.019243 ESP Fit Center 2469 is at -1.220288 -3.684712 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2687 is at 1.894302 2.147110 -3.321228 ESP Fit Center 2688 is at 1.478553 2.147110 -3.321228 ESP Fit Center 2689 is at 1.087877 2.004915 -3.321228 ESP Fit Center 2690 is at 0.769396 1.737677 -3.321228 ESP Fit Center 2691 is at 0.561521 1.377629 -3.321228 ESP Fit Center 2692 is at 1.478553 -0.210718 -3.321228 ESP Fit Center 2693 is at 1.894302 -0.210718 -3.321228 ESP Fit Center 2694 is at 2.284978 -0.068523 -3.321228 ESP Fit Center 2695 is at 2.603460 0.198715 -3.321228 ESP Fit Center 2696 is at 2.811334 0.558764 -3.321228 ESP Fit Center 2697 is at 2.519484 0.968196 -3.549972 ESP Fit Center 2698 is at 2.407876 1.384724 -3.549972 ESP Fit Center 2699 is at 2.102956 1.689644 -3.549972 ESP Fit Center 2700 is at 1.686428 1.801253 -3.549972 ESP Fit Center 2701 is at 1.269899 1.689644 -3.549972 ESP Fit Center 2702 is at 0.964979 1.384724 -3.549972 ESP Fit Center 2703 is at 0.853371 0.968196 -3.549972 ESP Fit Center 2704 is at 0.964979 0.551668 -3.549972 ESP Fit Center 2705 is at 1.269899 0.246748 -3.549972 ESP Fit Center 2706 is at 1.686428 0.135139 -3.549972 ESP Fit Center 2707 is at 2.102956 0.246748 -3.549972 ESP Fit Center 2708 is at 2.407876 0.551668 -3.549972 ESP Fit Center 2709 is at 2.113668 0.968196 -3.691973 ESP Fit Center 2710 is at 1.900048 1.338197 -3.691973 ESP Fit Center 2711 is at 1.472808 1.338197 -3.691973 ESP Fit Center 2712 is at 1.259187 0.968196 -3.691973 ESP Fit Center 2713 is at 1.472808 0.598195 -3.691973 ESP Fit Center 2714 is at 1.900048 0.598195 -3.691973 ESP Fit Center 2715 is at 1.686428 0.968196 -3.740112 ESP Fit Center 2716 is at 0.368988 2.618005 0.729621 ESP Fit Center 2717 is at -0.047541 2.506396 0.729621 ESP Fit Center 2718 is at -0.352460 2.201476 0.729621 ESP Fit Center 2719 is at 0.576862 2.963861 0.500878 ESP Fit Center 2720 is at 0.161114 2.963861 0.500878 ESP Fit Center 2721 is at -0.229562 2.821667 0.500878 ESP Fit Center 2722 is at -0.548044 2.554429 0.500878 ESP Fit Center 2723 is at -0.755919 2.194380 0.500878 ESP Fit Center 2724 is at 0.992574 3.150411 0.196862 ESP Fit Center 2725 is at 0.582619 3.270785 0.196862 ESP Fit Center 2726 is at 0.155357 3.270785 0.196862 ESP Fit Center 2727 is at -0.254598 3.150411 0.196862 ESP Fit Center 2728 is at -0.614034 2.919416 0.196862 ESP Fit Center 2729 is at -0.893832 2.596513 0.196862 ESP Fit Center 2730 is at 1.351660 3.208595 -0.167182 ESP Fit Center 2731 is at 0.982405 3.402395 -0.167182 ESP Fit Center 2732 is at 0.577499 3.502195 -0.167182 ESP Fit Center 2733 is at 0.160476 3.502195 -0.167182 ESP Fit Center 2734 is at -0.244429 3.402395 -0.167182 ESP Fit Center 2735 is at -0.613685 3.208595 -0.167182 ESP Fit Center 2736 is at -0.925831 2.932057 -0.167182 ESP Fit Center 2737 is at 1.536074 3.248428 -0.572999 ESP Fit Center 2738 is at 1.181158 3.471437 -0.572999 ESP Fit Center 2739 is at 0.785516 3.609878 -0.572999 ESP Fit Center 2740 is at 0.368988 3.656809 -0.572999 ESP Fit Center 2741 is at -0.047541 3.609878 -0.572999 ESP Fit Center 2742 is at -0.443182 3.471437 -0.572999 ESP Fit Center 2743 is at -0.798099 3.248428 -0.572999 ESP Fit Center 2744 is at -1.094492 2.952034 -0.572999 ESP Fit Center 2745 is at -1.317501 2.597118 -0.572999 ESP Fit Center 2746 is at 1.611970 3.248299 -1.000239 ESP Fit Center 2747 is at 1.268332 3.481291 -1.000239 ESP Fit Center 2748 is at 0.882642 3.634964 -1.000239 ESP Fit Center 2749 is at 0.472935 3.702132 -1.000239 ESP Fit Center 2750 is at 0.058366 3.679655 -1.000239 ESP Fit Center 2751 is at -0.341677 3.568583 -1.000239 ESP Fit Center 2752 is at -0.708491 3.374111 -1.000239 ESP Fit Center 2753 is at -1.024923 3.105331 -1.000239 ESP Fit Center 2754 is at -1.276178 2.774811 -1.000239 ESP Fit Center 2755 is at -1.450506 2.398007 -1.000239 ESP Fit Center 2756 is at 1.536074 3.248428 -1.427479 ESP Fit Center 2757 is at 1.181158 3.471437 -1.427479 ESP Fit Center 2758 is at 0.785516 3.609878 -1.427479 ESP Fit Center 2759 is at 0.368988 3.656809 -1.427479 ESP Fit Center 2760 is at -0.047541 3.609878 -1.427479 ESP Fit Center 2761 is at -0.443182 3.471437 -1.427479 ESP Fit Center 2762 is at -0.798099 3.248428 -1.427479 ESP Fit Center 2763 is at -1.094492 2.952034 -1.427479 ESP Fit Center 2764 is at -1.317501 2.597118 -1.427479 ESP Fit Center 2765 is at -1.455942 2.201476 -1.427479 ESP Fit Center 2766 is at 1.351660 3.208595 -1.833296 ESP Fit Center 2767 is at 0.982405 3.402395 -1.833296 ESP Fit Center 2768 is at 0.577499 3.502195 -1.833296 ESP Fit Center 2769 is at 0.160476 3.502195 -1.833296 ESP Fit Center 2770 is at -0.244429 3.402395 -1.833296 ESP Fit Center 2771 is at -0.613685 3.208595 -1.833296 ESP Fit Center 2772 is at -0.925831 2.932057 -1.833296 ESP Fit Center 2773 is at -1.162727 2.588854 -1.833296 ESP Fit Center 2774 is at -1.310606 2.198930 -1.833296 ESP Fit Center 2775 is at 0.992574 3.150411 -2.197339 ESP Fit Center 2776 is at 0.582619 3.270785 -2.197339 ESP Fit Center 2777 is at 0.155357 3.270785 -2.197339 ESP Fit Center 2778 is at -0.254598 3.150411 -2.197339 ESP Fit Center 2779 is at -0.614034 2.919416 -2.197339 ESP Fit Center 2780 is at -0.893832 2.596513 -2.197339 ESP Fit Center 2781 is at -1.071323 2.207861 -2.197339 ESP Fit Center 2782 is at -1.132129 1.784948 -2.197339 ESP Fit Center 2783 is at 0.967538 2.821667 -2.501355 ESP Fit Center 2784 is at 0.576862 2.963861 -2.501355 ESP Fit Center 2785 is at 0.161114 2.963861 -2.501355 ESP Fit Center 2786 is at -0.229562 2.821667 -2.501355 ESP Fit Center 2787 is at -0.548044 2.554429 -2.501355 ESP Fit Center 2788 is at -0.755919 2.194380 -2.501355 ESP Fit Center 2789 is at -0.828113 1.784948 -2.501355 ESP Fit Center 2790 is at 0.368988 2.618005 -2.730099 ESP Fit Center 2791 is at -0.047541 2.506396 -2.730099 ESP Fit Center 2792 is at -0.352460 2.201476 -2.730099 ESP Fit Center 2793 is at -0.464069 1.784948 -2.730099 ESP Fit Center 2794 is at 0.155368 2.154949 -2.872100 ESP Fit Center 2795 is at 3.922794 -2.156096 0.586460 ESP Fit Center 2796 is at 4.320404 -2.037059 0.586460 ESP Fit Center 2797 is at 4.679844 -1.829536 0.586460 ESP Fit Center 2798 is at 4.981737 -1.544714 0.586460 ESP Fit Center 2799 is at 4.232018 -2.302720 0.235013 ESP Fit Center 2800 is at 4.614971 -2.132218 0.235013 ESP Fit Center 2801 is at 4.954106 -1.885823 0.235013 ESP Fit Center 2802 is at 5.234601 -1.574301 0.235013 ESP Fit Center 2803 is at 5.444198 -1.211268 0.235013 ESP Fit Center 2804 is at 4.032708 -2.508785 -0.150436 ESP Fit Center 2805 is at 4.436876 -2.386183 -0.150436 ESP Fit Center 2806 is at 4.809358 -2.187086 -0.150436 ESP Fit Center 2807 is at 5.135842 -1.919148 -0.150436 ESP Fit Center 2808 is at 5.403781 -1.592664 -0.150436 ESP Fit Center 2809 is at 5.602877 -1.220181 -0.150436 ESP Fit Center 2810 is at 5.725480 -0.816014 -0.150436 ESP Fit Center 2811 is at 5.842833 -0.395694 -0.556760 ESP Fit Center 2812 is at 4.138235 -2.563266 -0.556760 ESP Fit Center 2813 is at 4.538948 -2.424578 -0.556760 ESP Fit Center 2814 is at 4.906173 -2.212560 -0.556760 ESP Fit Center 2815 is at 5.226637 -1.934877 -0.556760 ESP Fit Center 2816 is at 5.488758 -1.601563 -0.556760 ESP Fit Center 2817 is at 5.683061 -1.224666 -0.556760 ESP Fit Center 2818 is at 5.802526 -0.817808 -0.556760 ESP Fit Center 2819 is at 5.842833 -0.395694 -0.970122 ESP Fit Center 2820 is at 5.802526 0.026420 -0.970122 ESP Fit Center 2821 is at 4.138235 -2.563266 -0.970122 ESP Fit Center 2822 is at 4.538948 -2.424578 -0.970122 ESP Fit Center 2823 is at 4.906173 -2.212560 -0.970122 ESP Fit Center 2824 is at 5.226637 -1.934877 -0.970122 ESP Fit Center 2825 is at 5.488758 -1.601563 -0.970122 ESP Fit Center 2826 is at 5.683061 -1.224666 -0.970122 ESP Fit Center 2827 is at 5.802526 -0.817808 -0.970122 ESP Fit Center 2828 is at 5.766878 -0.395694 -1.376446 ESP Fit Center 2829 is at 5.725480 0.024626 -1.376446 ESP Fit Center 2830 is at 4.032708 -2.508785 -1.376446 ESP Fit Center 2831 is at 4.436876 -2.386183 -1.376446 ESP Fit Center 2832 is at 4.809358 -2.187086 -1.376446 ESP Fit Center 2833 is at 5.135842 -1.919148 -1.376446 ESP Fit Center 2834 is at 5.403781 -1.592664 -1.376446 ESP Fit Center 2835 is at 5.602877 -1.220181 -1.376446 ESP Fit Center 2836 is at 5.725480 -0.816014 -1.376446 ESP Fit Center 2837 is at 5.617554 -0.395694 -1.761895 ESP Fit Center 2838 is at 5.573736 0.021203 -1.761895 ESP Fit Center 2839 is at 5.444198 0.419880 -1.761895 ESP Fit Center 2840 is at 3.821985 -2.389875 -1.761895 ESP Fit Center 2841 is at 4.232018 -2.302720 -1.761895 ESP Fit Center 2842 is at 4.614971 -2.132218 -1.761895 ESP Fit Center 2843 is at 4.954106 -1.885823 -1.761895 ESP Fit Center 2844 is at 5.234601 -1.574301 -1.761895 ESP Fit Center 2845 is at 5.444198 -1.211268 -1.761895 ESP Fit Center 2846 is at 5.573736 -0.812591 -1.761895 ESP Fit Center 2847 is at 5.399947 -0.395694 -2.113343 ESP Fit Center 2848 is at 5.351763 0.016545 -2.113343 ESP Fit Center 2849 is at 5.209809 0.406561 -2.113343 ESP Fit Center 2850 is at 4.981737 0.753327 -2.113343 ESP Fit Center 2851 is at 3.922794 -2.156096 -2.113343 ESP Fit Center 2852 is at 4.320404 -2.037059 -2.113343 ESP Fit Center 2853 is at 4.679844 -1.829536 -2.113343 ESP Fit Center 2854 is at 4.981737 -1.544714 -2.113343 ESP Fit Center 2855 is at 5.209809 -1.197949 -2.113343 ESP Fit Center 2856 is at 5.351763 -0.807933 -2.113343 ESP Fit Center 2857 is at 5.121466 -0.395694 -2.418821 ESP Fit Center 2858 is at 5.060338 0.029463 -2.418821 ESP Fit Center 2859 is at 4.881906 0.420175 -2.418821 ESP Fit Center 2860 is at 4.600624 0.744791 -2.418821 ESP Fit Center 2861 is at 3.397624 -1.889412 -2.418821 ESP Fit Center 2862 is at 3.827152 -1.889412 -2.418821 ESP Fit Center 2863 is at 4.239282 -1.768400 -2.418821 ESP Fit Center 2864 is at 4.600624 -1.536179 -2.418821 ESP Fit Center 2865 is at 4.881906 -1.211563 -2.418821 ESP Fit Center 2866 is at 5.060338 -0.820850 -2.418821 ESP Fit Center 2867 is at 4.791596 -0.395694 -2.667928 ESP Fit Center 2868 is at 4.711967 0.030285 -2.667928 ESP Fit Center 2869 is at 4.483833 0.398733 -2.667928 ESP Fit Center 2870 is at 4.138006 0.659890 -2.667928 ESP Fit Center 2871 is at 3.721192 0.778484 -2.667928 ESP Fit Center 2872 is at 2.453258 -0.612373 -2.667928 ESP Fit Center 2873 is at 2.609805 -1.016467 -2.667928 ESP Fit Center 2874 is at 2.901757 -1.336722 -2.667928 ESP Fit Center 2875 is at 3.289683 -1.529886 -2.667928 ESP Fit Center 2876 is at 3.721192 -1.569872 -2.667928 ESP Fit Center 2877 is at 4.138006 -1.451278 -2.667928 ESP Fit Center 2878 is at 4.483833 -1.190121 -2.667928 ESP Fit Center 2879 is at 4.711967 -0.821673 -2.667928 ESP Fit Center 2880 is at 4.421570 -0.395694 -2.852179 ESP Fit Center 2881 is at 4.313160 0.008897 -2.852179 ESP Fit Center 2882 is at 4.016979 0.305078 -2.852179 ESP Fit Center 2883 is at 3.612388 0.413487 -2.852179 ESP Fit Center 2884 is at 3.207798 0.305078 -2.852179 ESP Fit Center 2885 is at 2.803207 -0.395694 -2.852179 ESP Fit Center 2886 is at 2.911617 -0.800285 -2.852179 ESP Fit Center 2887 is at 3.207798 -1.096466 -2.852179 ESP Fit Center 2888 is at 3.612388 -1.204875 -2.852179 ESP Fit Center 2889 is at 4.016979 -1.096466 -2.852179 ESP Fit Center 2890 is at 4.313160 -0.800285 -2.852179 ESP Fit Center 2891 is at 4.023987 -0.395694 -2.965301 ESP Fit Center 2892 is at 3.818188 -0.039239 -2.965301 ESP Fit Center 2893 is at 3.406589 -0.039239 -2.965301 ESP Fit Center 2894 is at 3.200789 -0.395694 -2.965301 ESP Fit Center 2895 is at 3.406589 -0.752149 -2.965301 ESP Fit Center 2896 is at 3.818188 -0.752149 -2.965301 ESP Fit Center 2897 is at 3.612388 -0.395694 -3.003441 ESP Fit Center 2898 is at 3.902038 -2.467623 0.120862 ESP Fit Center 2899 is at 3.731536 -2.730465 -0.284955 ESP Fit Center 2900 is at 3.433020 -2.893992 -0.712195 ESP Fit Center 2901 is at 3.818710 -2.740319 -0.712195 ESP Fit Center 2902 is at 2.919366 -2.915837 -1.139435 ESP Fit Center 2903 is at 3.335894 -2.868906 -1.139435 ESP Fit Center 2904 is at 3.731536 -2.730465 -1.139435 ESP Fit Center 2905 is at 2.710854 -2.761223 -1.545252 ESP Fit Center 2906 is at 3.127877 -2.761223 -1.545252 ESP Fit Center 2907 is at 3.532782 -2.661423 -1.545252 ESP Fit Center 2908 is at 2.705734 -2.529813 -1.909295 ESP Fit Center 2909 is at 3.132997 -2.529813 -1.909295 ESP Fit Center 2910 is at 3.542952 -2.409439 -1.909295 ESP Fit Center 2911 is at 2.711491 -2.222889 -2.213311 ESP Fit Center 2912 is at 3.127240 -2.222889 -2.213311 ESP Fit Center 2913 is at 2.919366 -1.877032 -2.442055 ESP Fit Center 2914 is at 2.705745 -1.413976 -2.584057 ESP Fit Center 2915 is at 0.555853 -3.263785 3.694689 ESP Fit Center 2916 is at 0.983093 -3.263785 3.646551 ESP Fit Center 2917 is at 0.769473 -2.893784 3.646551 ESP Fit Center 2918 is at 0.342233 -2.893784 3.646551 ESP Fit Center 2919 is at 0.128613 -3.263785 3.646551 ESP Fit Center 2920 is at 0.342233 -3.633786 3.646551 ESP Fit Center 2921 is at 0.769473 -3.633786 3.646551 ESP Fit Center 2922 is at 1.388910 -3.263785 3.504549 ESP Fit Center 2923 is at 1.277301 -2.847257 3.504549 ESP Fit Center 2924 is at 0.555853 -2.430728 3.504549 ESP Fit Center 2925 is at 0.139325 -2.542337 3.504549 ESP Fit Center 2926 is at -0.165595 -2.847257 3.504549 ESP Fit Center 2927 is at -0.277204 -3.263785 3.504549 ESP Fit Center 2928 is at -0.165595 -3.680314 3.504549 ESP Fit Center 2929 is at 0.139325 -3.985234 3.504549 ESP Fit Center 2930 is at 0.555853 -4.096842 3.504549 ESP Fit Center 2931 is at 0.972381 -3.985234 3.504549 ESP Fit Center 2932 is at 1.277301 -3.680314 3.504549 ESP Fit Center 2933 is at 1.752953 -3.263785 3.275806 ESP Fit Center 2934 is at -0.042697 -2.227066 3.275806 ESP Fit Center 2935 is at -0.361179 -2.494304 3.275806 ESP Fit Center 2936 is at -0.569054 -2.854353 3.275806 ESP Fit Center 2937 is at -0.641247 -3.263785 3.275806 ESP Fit Center 2938 is at -0.569054 -3.673218 3.275806 ESP Fit Center 2939 is at -0.361179 -4.033267 3.275806 ESP Fit Center 2940 is at -0.042697 -4.300505 3.275806 ESP Fit Center 2941 is at 0.347979 -4.442699 3.275806 ESP Fit Center 2942 is at 0.763727 -4.442699 3.275806 ESP Fit Center 2943 is at 1.154403 -4.300505 3.275806 ESP Fit Center 2944 is at 1.472885 -4.033267 3.275806 ESP Fit Center 2945 is at 1.680759 -3.673218 3.275806 ESP Fit Center 2946 is at -0.706967 -2.452220 2.971790 ESP Fit Center 2947 is at -0.884458 -2.840872 2.971790 ESP Fit Center 2948 is at -0.945264 -3.263785 2.971790 ESP Fit Center 2949 is at -0.884458 -3.686699 2.971790 ESP Fit Center 2950 is at -0.706967 -4.075350 2.971790 ESP Fit Center 2951 is at -0.427169 -4.398253 2.971790 ESP Fit Center 2952 is at -0.067733 -4.629249 2.971790 ESP Fit Center 2953 is at 0.342222 -4.749623 2.971790 ESP Fit Center 2954 is at 0.769484 -4.749623 2.971790 ESP Fit Center 2955 is at 1.179439 -4.629249 2.971790 ESP Fit Center 2956 is at 1.538875 -4.398253 2.971790 ESP Fit Center 2957 is at 1.818672 -4.075350 2.971790 ESP Fit Center 2958 is at 1.996164 -3.686699 2.971790 ESP Fit Center 2959 is at -1.174007 -3.263785 2.607746 ESP Fit Center 2960 is at -1.123741 -3.677768 2.607746 ESP Fit Center 2961 is at -0.975862 -4.067691 2.607746 ESP Fit Center 2962 is at -0.738966 -4.410895 2.607746 ESP Fit Center 2963 is at -0.426820 -4.687432 2.607746 ESP Fit Center 2964 is at -0.057564 -4.881233 2.607746 ESP Fit Center 2965 is at 0.347341 -4.981033 2.607746 ESP Fit Center 2966 is at 0.764365 -4.981033 2.607746 ESP Fit Center 2967 is at 1.169270 -4.881233 2.607746 ESP Fit Center 2968 is at 1.538526 -4.687432 2.607746 ESP Fit Center 2969 is at 1.850672 -4.410895 2.607746 ESP Fit Center 2970 is at -1.269077 -3.680314 2.201929 ESP Fit Center 2971 is at -1.130636 -4.075956 2.201929 ESP Fit Center 2972 is at -0.907627 -4.430872 2.201929 ESP Fit Center 2973 is at -0.611234 -4.727266 2.201929 ESP Fit Center 2974 is at -0.256317 -4.950274 2.201929 ESP Fit Center 2975 is at 0.139325 -5.088715 2.201929 ESP Fit Center 2976 is at 0.555853 -5.135647 2.201929 ESP Fit Center 2977 is at 0.972381 -5.088715 2.201929 ESP Fit Center 2978 is at 1.368023 -4.950274 2.201929 ESP Fit Center 2979 is at 1.722940 -4.727266 2.201929 ESP Fit Center 2980 is at 2.019333 -4.430872 2.201929 ESP Fit Center 2981 is at -1.089313 -4.253649 1.774689 ESP Fit Center 2982 is at -0.838058 -4.584168 1.774689 ESP Fit Center 2983 is at -0.521626 -4.852948 1.774689 ESP Fit Center 2984 is at -0.154812 -5.047421 1.774689 ESP Fit Center 2985 is at 0.245231 -5.158492 1.774689 ESP Fit Center 2986 is at 0.659800 -5.180969 1.774689 ESP Fit Center 2987 is at 1.069507 -5.113801 1.774689 ESP Fit Center 2988 is at 1.455197 -4.960128 1.774689 ESP Fit Center 2989 is at 1.798835 -4.727136 1.774689 ESP Fit Center 2990 is at -1.130636 -4.075956 1.347449 ESP Fit Center 2991 is at -0.907627 -4.430872 1.347449 ESP Fit Center 2992 is at -0.611234 -4.727266 1.347449 ESP Fit Center 2993 is at -0.256317 -4.950274 1.347449 ESP Fit Center 2994 is at 0.139325 -5.088715 1.347449 ESP Fit Center 2995 is at 0.555853 -5.135647 1.347449 ESP Fit Center 2996 is at 0.972381 -5.088715 1.347449 ESP Fit Center 2997 is at 1.368023 -4.950274 1.347449 ESP Fit Center 2998 is at -0.738966 -4.410895 0.941632 ESP Fit Center 2999 is at -0.426820 -4.687432 0.941632 ESP Fit Center 3000 is at -0.057564 -4.881233 0.941632 ESP Fit Center 3001 is at 0.347341 -4.981033 0.941632 ESP Fit Center 3002 is at 0.764365 -4.981033 0.941632 ESP Fit Center 3003 is at 1.061643 -1.575953 3.530704 ESP Fit Center 3004 is at 1.488883 -1.575953 3.482566 ESP Fit Center 3005 is at 1.275263 -1.205952 3.482566 ESP Fit Center 3006 is at 0.848022 -1.205952 3.482566 ESP Fit Center 3007 is at 0.634402 -1.575953 3.482566 ESP Fit Center 3008 is at 0.848022 -1.945954 3.482566 ESP Fit Center 3009 is at 1.275263 -1.945954 3.482566 ESP Fit Center 3010 is at 1.894699 -1.575953 3.340564 ESP Fit Center 3011 is at 1.783091 -1.159425 3.340564 ESP Fit Center 3012 is at 1.478171 -0.854505 3.340564 ESP Fit Center 3013 is at 1.061643 -0.742896 3.340564 ESP Fit Center 3014 is at 0.645114 -0.854505 3.340564 ESP Fit Center 3015 is at 0.340194 -1.159425 3.340564 ESP Fit Center 3016 is at 0.228586 -1.575953 3.340564 ESP Fit Center 3017 is at 1.783091 -1.992481 3.340564 ESP Fit Center 3018 is at 2.258743 -1.575953 3.111820 ESP Fit Center 3019 is at 2.186549 -1.166520 3.111820 ESP Fit Center 3020 is at 1.978675 -0.806472 3.111820 ESP Fit Center 3021 is at 1.660193 -0.539234 3.111820 ESP Fit Center 3022 is at 1.269517 -0.397039 3.111820 ESP Fit Center 3023 is at 0.853768 -0.397039 3.111820 ESP Fit Center 3024 is at 0.463092 -0.539234 3.111820 ESP Fit Center 3025 is at 0.144610 -0.806472 3.111820 ESP Fit Center 3026 is at -0.063264 -1.166520 3.111820 ESP Fit Center 3027 is at -0.135458 -1.575953 3.111820 ESP Fit Center 3028 is at 2.562759 -1.575953 2.807804 ESP Fit Center 3029 is at 2.501953 -1.153040 2.807804 ESP Fit Center 3030 is at 1.685229 -0.210489 2.807804 ESP Fit Center 3031 is at 1.275274 -0.090116 2.807804 ESP Fit Center 3032 is at 0.848011 -0.090116 2.807804 ESP Fit Center 3033 is at 0.438056 -0.210489 2.807804 ESP Fit Center 3034 is at 0.078620 -0.441485 2.807804 ESP Fit Center 3035 is at -0.201177 -0.764388 2.807804 ESP Fit Center 3036 is at -0.378668 -1.153040 2.807804 ESP Fit Center 3037 is at -0.439474 -1.575953 2.807804 ESP Fit Center 3038 is at 2.791503 -1.575953 2.443761 ESP Fit Center 3039 is at 1.270154 0.141295 2.443761 ESP Fit Center 3040 is at 0.853131 0.141295 2.443761 ESP Fit Center 3041 is at 0.448226 0.041495 2.443761 ESP Fit Center 3042 is at 0.078970 -0.152306 2.443761 ESP Fit Center 3043 is at -0.470073 -0.772047 2.443761 ESP Fit Center 3044 is at -0.617951 -1.161970 2.443761 ESP Fit Center 3045 is at 2.865398 -2.846415 2.639087 ESP Fit Center 3046 is at 2.753790 -3.262943 2.639087 ESP Fit Center 3047 is at 3.229442 -2.846415 2.410343 ESP Fit Center 3048 is at 3.157248 -2.436982 2.410343 ESP Fit Center 3049 is at 2.630891 -3.883134 2.410343 ESP Fit Center 3050 is at 2.949373 -3.615896 2.410343 ESP Fit Center 3051 is at 3.157248 -3.255847 2.410343 ESP Fit Center 3052 is at 3.533458 -2.846415 2.106327 ESP Fit Center 3053 is at 3.472652 -2.423501 2.106327 ESP Fit Center 3054 is at 3.295161 -2.034850 2.106327 ESP Fit Center 3055 is at 2.655928 -4.211878 2.106327 ESP Fit Center 3056 is at 3.015363 -3.980883 2.106327 ESP Fit Center 3057 is at 3.295161 -3.657979 2.106327 ESP Fit Center 3058 is at 3.472652 -3.269328 2.106327 ESP Fit Center 3059 is at 3.762202 -2.846415 1.742284 ESP Fit Center 3060 is at 3.711935 -2.432432 1.742284 ESP Fit Center 3061 is at 3.564056 -2.042509 1.742284 ESP Fit Center 3062 is at 2.240853 -4.563662 1.742284 ESP Fit Center 3063 is at 2.645758 -4.463862 1.742284 ESP Fit Center 3064 is at 3.015014 -4.270062 1.742284 ESP Fit Center 3065 is at 3.327160 -3.993524 1.742284 ESP Fit Center 3066 is at 3.564056 -3.650321 1.742284 ESP Fit Center 3067 is at 3.711935 -3.260397 1.742284 ESP Fit Center 3068 is at 3.904203 -2.846415 1.336467 ESP Fit Center 3069 is at 3.857271 -2.429886 1.336467 ESP Fit Center 3070 is at 3.718830 -2.034244 1.336467 ESP Fit Center 3071 is at 2.032341 -4.718276 1.336467 ESP Fit Center 3072 is at 2.448870 -4.671345 1.336467 ESP Fit Center 3073 is at 2.844512 -4.532904 1.336467 ESP Fit Center 3074 is at 3.199428 -4.309895 1.336467 ESP Fit Center 3075 is at 3.495822 -4.013501 1.336467 ESP Fit Center 3076 is at 3.718830 -3.658585 1.336467 ESP Fit Center 3077 is at 3.857271 -3.262943 1.336467 ESP Fit Center 3078 is at 3.952341 -2.846415 0.909227 ESP Fit Center 3079 is at 3.907453 -2.433671 0.909227 ESP Fit Center 3080 is at 3.774886 -2.040228 0.909227 ESP Fit Center 3081 is at 2.136288 -4.763599 0.909227 ESP Fit Center 3082 is at 2.545996 -4.696431 0.909227 ESP Fit Center 3083 is at 2.931685 -4.542758 0.909227 ESP Fit Center 3084 is at 3.275323 -4.309766 0.909227 ESP Fit Center 3085 is at 3.560840 -4.008349 0.909227 ESP Fit Center 3086 is at 3.774886 -3.652602 0.909227 ESP Fit Center 3087 is at 3.907453 -3.259158 0.909227 ESP Fit Center 3088 is at 3.904203 -2.846415 0.481987 ESP Fit Center 3089 is at 3.857271 -2.429886 0.481987 ESP Fit Center 3090 is at 2.032341 -4.718276 0.481987 ESP Fit Center 3091 is at 2.448870 -4.671345 0.481987 ESP Fit Center 3092 is at 2.844512 -4.532904 0.481987 ESP Fit Center 3093 is at 3.199428 -4.309895 0.481987 ESP Fit Center 3094 is at 3.495822 -4.013501 0.481987 ESP Fit Center 3095 is at 3.718830 -3.658585 0.481987 ESP Fit Center 3096 is at 3.857271 -3.262943 0.481987 ESP Fit Center 3097 is at 3.762202 -2.846415 0.076170 ESP Fit Center 3098 is at 1.823830 -4.563662 0.076170 ESP Fit Center 3099 is at 2.240853 -4.563662 0.076170 ESP Fit Center 3100 is at 2.645758 -4.463862 0.076170 ESP Fit Center 3101 is at 3.015014 -4.270062 0.076170 ESP Fit Center 3102 is at 3.327160 -3.993524 0.076170 ESP Fit Center 3103 is at 3.564056 -3.650321 0.076170 ESP Fit Center 3104 is at 3.711935 -3.260397 0.076170 ESP Fit Center 3105 is at 3.533458 -2.846415 -0.287874 ESP Fit Center 3106 is at 2.245972 -4.332252 -0.287874 ESP Fit Center 3107 is at 2.655928 -4.211878 -0.287874 ESP Fit Center 3108 is at 3.015363 -3.980883 -0.287874 ESP Fit Center 3109 is at 3.295161 -3.657979 -0.287874 ESP Fit Center 3110 is at 3.472652 -3.269328 -0.287874 ESP Fit Center 3111 is at 2.240216 -4.025328 -0.591890 ESP Fit Center 3112 is at 2.630891 -3.883134 -0.591890 ESP Fit Center 3113 is at 2.949373 -3.615896 -0.591890 ESP Fit Center 3114 is at 3.157248 -3.255847 -0.591890 ESP Fit Center 3115 is at 2.448870 -3.567863 -0.820633 ESP Fit Center 3116 is at 2.753790 -3.262943 -0.820633 ESP Fit Center 3117 is at -4.426278 1.343909 2.774150 ESP Fit Center 3118 is at -4.634030 0.984072 2.774150 ESP Fit Center 3119 is at -4.407703 1.846940 2.577220 ESP Fit Center 3120 is at -4.717604 1.557514 2.577220 ESP Fit Center 3121 is at -4.937926 1.195210 2.577220 ESP Fit Center 3122 is at -5.052329 0.786899 2.577220 ESP Fit Center 3123 is at -4.685687 2.049414 2.330968 ESP Fit Center 3124 is at -4.984319 1.750782 2.330968 ESP Fit Center 3125 is at -5.209012 1.393185 2.330968 ESP Fit Center 3126 is at -5.348499 0.994555 2.330968 ESP Fit Center 3127 is at -5.395785 0.574881 2.330968 ESP Fit Center 3128 is at -4.935129 2.219814 2.040408 ESP Fit Center 3129 is at -5.220677 1.920340 2.040408 ESP Fit Center 3130 is at -5.444388 1.572238 2.040408 ESP Fit Center 3131 is at -5.598179 1.188088 2.040408 ESP Fit Center 3132 is at -5.676489 0.781776 2.040408 ESP Fit Center 3133 is at -5.676489 0.367986 2.040408 ESP Fit Center 3134 is at -5.258948 2.251317 1.711455 ESP Fit Center 3135 is at -5.517107 1.931593 1.711455 ESP Fit Center 3136 is at -5.717519 1.572839 1.711455 ESP Fit Center 3137 is at -5.854419 1.185376 1.711455 ESP Fit Center 3138 is at -5.923868 0.780350 1.711455 ESP Fit Center 3139 is at -5.923868 0.369412 1.711455 ESP Fit Center 3140 is at -5.854419 -0.035614 1.711455 ESP Fit Center 3141 is at -5.049630 2.694295 1.350805 ESP Fit Center 3142 is at -5.362222 2.427317 1.350805 ESP Fit Center 3143 is at -5.629200 2.114725 1.350805 ESP Fit Center 3144 is at -5.843991 1.764218 1.350805 ESP Fit Center 3145 is at -6.001307 1.384425 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Center 3399 is at -4.477092 2.961018 2.164387 ESP Fit Center 3400 is at -4.663364 2.590119 2.164387 ESP Fit Center 3401 is at -1.641891 3.468867 1.812939 ESP Fit Center 3402 is at -1.981025 3.715263 1.812939 ESP Fit Center 3403 is at -2.363978 3.885764 1.812939 ESP Fit Center 3404 is at -2.774011 3.972920 1.812939 ESP Fit Center 3405 is at -3.193205 3.972920 1.812939 ESP Fit Center 3406 is at -3.603239 3.885764 1.812939 ESP Fit Center 3407 is at -3.986191 3.715263 1.812939 ESP Fit Center 3408 is at -4.325326 3.468867 1.812939 ESP Fit Center 3409 is at -4.605822 3.157345 1.812939 ESP Fit Center 3410 is at -4.815418 2.794313 1.812939 ESP Fit Center 3411 is at -0.993120 2.803226 1.427490 ESP Fit Center 3412 is at -1.192216 3.175708 1.427490 ESP Fit Center 3413 is at -1.460154 3.502192 1.427490 ESP Fit Center 3414 is at -1.786638 3.770131 1.427490 ESP Fit Center 3415 is at -2.159121 3.969227 1.427490 ESP Fit Center 3416 is at -2.563288 4.091830 1.427490 ESP Fit Center 3417 is at -2.983608 4.133228 1.427490 ESP Fit Center 3418 is at -3.403928 4.091830 1.427490 ESP Fit Center 3419 is at -3.808096 3.969227 1.427490 ESP Fit Center 3420 is at -4.180579 3.770131 1.427490 ESP Fit Center 3421 is at -4.507062 3.502192 1.427490 ESP Fit Center 3422 is at -4.775001 3.175708 1.427490 ESP Fit Center 3423 is at -4.974097 2.803226 1.427490 ESP Fit Center 3424 is at -0.753164 1.978738 1.021166 ESP Fit Center 3425 is at -0.793471 2.400853 1.021166 ESP Fit Center 3426 is at -0.912935 2.807711 1.021166 ESP Fit Center 3427 is at -1.107239 3.184608 1.021166 ESP Fit Center 3428 is at -1.369360 3.517921 1.021166 ESP Fit Center 3429 is at -1.689824 3.795605 1.021166 ESP Fit Center 3430 is at -2.057048 4.007622 1.021166 ESP Fit Center 3431 is at -2.457761 4.146310 1.021166 ESP Fit Center 3432 is at -2.877480 4.206656 1.021166 ESP Fit Center 3433 is at -3.301034 4.186480 1.021166 ESP Fit Center 3434 is at -3.713115 4.086510 1.021166 ESP Fit Center 3435 is at -4.098831 3.910360 1.021166 ESP Fit Center 3436 is at -4.444239 3.664396 1.021166 ESP Fit Center 3437 is at -4.736856 3.357508 1.021166 ESP Fit Center 3438 is at -4.966107 3.000787 1.021166 ESP Fit Center 3439 is at -0.753164 1.978738 0.607804 ESP Fit Center 3440 is at -0.793471 2.400853 0.607804 ESP Fit Center 3441 is at -0.912935 2.807711 0.607804 ESP Fit Center 3442 is at -1.107239 3.184608 0.607804 ESP Fit Center 3443 is at -1.369360 3.517921 0.607804 ESP Fit Center 3444 is at -1.689824 3.795605 0.607804 ESP Fit Center 3445 is at -2.057048 4.007622 0.607804 ESP Fit Center 3446 is at -2.457761 4.146310 0.607804 ESP Fit Center 3447 is at -2.877480 4.206656 0.607804 ESP Fit Center 3448 is at -3.301034 4.186480 0.607804 ESP Fit Center 3449 is at -3.713115 4.086510 0.607804 ESP Fit Center 3450 is at -4.098831 3.910360 0.607804 ESP Fit Center 3451 is at -4.444239 3.664396 0.607804 ESP Fit Center 3452 is at -4.736856 3.357508 0.607804 ESP Fit Center 3453 is at -0.993120 2.803226 0.201480 ESP Fit Center 3454 is at -1.192216 3.175708 0.201480 ESP Fit Center 3455 is at -1.460154 3.502192 0.201480 ESP Fit Center 3456 is at -1.786638 3.770131 0.201480 ESP Fit Center 3457 is at -2.159121 3.969227 0.201480 ESP Fit Center 3458 is at -2.563288 4.091830 0.201480 ESP Fit Center 3459 is at -2.983608 4.133228 0.201480 ESP Fit Center 3460 is at -3.403928 4.091830 0.201480 ESP Fit Center 3461 is at -3.808096 3.969227 0.201480 ESP Fit Center 3462 is at -4.180579 3.770131 0.201480 ESP Fit Center 3463 is at -4.507062 3.502192 0.201480 ESP Fit Center 3464 is at -4.775001 3.175708 0.201480 ESP Fit Center 3465 is at -1.151798 2.794313 -0.183969 ESP Fit Center 3466 is at -1.361395 3.157345 -0.183969 ESP Fit Center 3467 is at -1.641891 3.468867 -0.183969 ESP Fit Center 3468 is at -1.981025 3.715263 -0.183969 ESP Fit Center 3469 is at -2.363978 3.885764 -0.183969 ESP Fit Center 3470 is at -2.774011 3.972920 -0.183969 ESP Fit Center 3471 is at -3.193205 3.972920 -0.183969 ESP Fit Center 3472 is at -3.603239 3.885764 -0.183969 ESP Fit Center 3473 is at -3.986191 3.715263 -0.183969 ESP Fit Center 3474 is at -4.325326 3.468867 -0.183969 ESP Fit Center 3475 is at -1.386188 2.780993 -0.535416 ESP Fit Center 3476 is at -1.614259 3.127759 -0.535416 ESP Fit Center 3477 is at -1.916152 3.412580 -0.535416 ESP Fit Center 3478 is at -2.275593 3.620103 -0.535416 ESP Fit Center 3479 is at -2.673202 3.739140 -0.535416 ESP Fit Center 3480 is at -3.087546 3.763273 -0.535416 ESP Fit Center 3481 is at -3.496286 3.691201 -0.535416 ESP Fit Center 3482 is at -3.877388 3.526809 -0.535416 ESP Fit Center 3483 is at -1.714091 2.794608 -0.840895 ESP Fit Center 3484 is at -1.995372 3.119223 -0.840895 ESP Fit Center 3485 is at -2.356715 3.351444 -0.840895 ESP Fit Center 3486 is at -2.768844 3.472456 -0.840895 ESP Fit Center 3487 is at -3.198373 3.472456 -0.840895 ESP Fit Center 3488 is at -3.610502 3.351444 -0.840895 ESP Fit Center 3489 is at -2.112163 2.773166 -1.090001 ESP Fit Center 3490 is at -2.457990 3.034322 -1.090001 ESP Fit Center 3491 is at -2.874805 3.152916 -1.090001 ESP Fit Center 3492 is at -3.609966 -0.390704 3.512691 ESP Fit Center 3493 is at -3.198367 -0.390704 3.474551 ESP Fit Center 3494 is at -3.404167 -0.034249 3.474551 ESP Fit Center 3495 is at -3.815766 -0.034249 3.474551 ESP Fit Center 3496 is at -4.021565 -0.390704 3.474551 ESP Fit Center 3497 is at -3.815766 -0.747159 3.474551 ESP Fit Center 3498 is at -3.404167 -0.747159 3.474551 ESP Fit Center 3499 is at -2.800785 -0.390704 3.361429 ESP Fit Center 3500 is at -2.909195 0.013886 3.361429 ESP Fit Center 3501 is at -3.205376 0.310067 3.361429 ESP Fit Center 3502 is at -3.609966 0.418477 3.361429 ESP Fit Center 3503 is at -4.014557 0.310067 3.361429 ESP Fit Center 3504 is at -4.310738 0.013886 3.361429 ESP Fit Center 3505 is at -4.419148 -0.390704 3.361429 ESP Fit Center 3506 is at -4.310738 -0.795295 3.361429 ESP Fit Center 3507 is at -4.014557 -1.091476 3.361429 ESP Fit Center 3508 is at -3.609966 -1.199886 3.361429 ESP Fit Center 3509 is at -3.205376 -1.091476 3.361429 ESP Fit Center 3510 is at -2.909195 -0.795295 3.361429 ESP Fit Center 3511 is at -2.430758 -0.390704 3.177177 ESP Fit Center 3512 is at -2.510388 0.035275 3.177177 ESP Fit Center 3513 is at -2.738521 0.403723 3.177177 ESP Fit Center 3514 is at -3.501163 0.783474 3.177177 ESP Fit Center 3515 is at -3.932672 0.743488 3.177177 ESP Fit Center 3516 is at -4.320598 0.550324 3.177177 ESP Fit Center 3517 is at -4.612549 0.230069 3.177177 ESP Fit Center 3518 is at -4.769096 -0.174025 3.177177 ESP Fit Center 3519 is at -4.769096 -0.607383 3.177177 ESP Fit Center 3520 is at -4.612549 -1.011477 3.177177 ESP Fit Center 3521 is at -4.320598 -1.331733 3.177177 ESP Fit Center 3522 is at -3.932672 -1.524897 3.177177 ESP Fit Center 3523 is at -3.501163 -1.564882 3.177177 ESP Fit Center 3524 is at -3.084348 -1.446288 3.177177 ESP Fit Center 3525 is at -2.738521 -1.185132 3.177177 ESP Fit Center 3526 is at -2.510388 -0.816683 3.177177 ESP Fit Center 3527 is at -2.100888 -0.390704 2.928071 ESP Fit Center 3528 is at -2.162016 0.034452 2.928071 ESP Fit Center 3529 is at -4.236860 0.982002 2.928071 ESP Fit Center 3530 is at -4.598202 0.749781 2.928071 ESP Fit Center 3531 is at -4.879484 0.425165 2.928071 ESP Fit Center 3532 is at -5.057916 0.034452 2.928071 ESP Fit Center 3533 is at -5.119045 -0.390704 2.928071 ESP Fit Center 3534 is at -5.057916 -0.815861 2.928071 ESP Fit Center 3535 is at -4.879484 -1.206573 2.928071 ESP Fit Center 3536 is at -4.598202 -1.531189 2.928071 ESP Fit Center 3537 is at -4.236860 -1.763410 2.928071 ESP Fit Center 3538 is at -3.824731 -1.884422 2.928071 ESP Fit Center 3539 is at -3.395202 -1.884422 2.928071 ESP Fit Center 3540 is at -2.983073 -1.763410 2.928071 ESP Fit Center 3541 is at -2.621730 -1.531189 2.928071 ESP Fit Center 3542 is at -2.340449 -1.206573 2.928071 ESP Fit Center 3543 is at -2.162016 -0.815861 2.928071 ESP Fit Center 3544 is at -1.822408 -0.390704 2.622592 ESP Fit Center 3545 is at -1.870592 0.021535 2.622592 ESP Fit Center 3546 is at -5.103450 0.591575 2.622592 ESP Fit Center 3547 is at -5.289722 0.220677 2.622592 ESP Fit Center 3548 is at -5.385438 -0.183181 2.622592 ESP Fit Center 3549 is at -5.385438 -0.598227 2.622592 ESP Fit Center 3550 is at -5.289722 -1.002085 2.622592 ESP Fit Center 3551 is at -5.103450 -1.372984 2.622592 ESP Fit Center 3552 is at -4.836663 -1.690927 2.622592 ESP Fit Center 3553 is at -4.503746 -1.938775 2.622592 ESP Fit Center 3554 is at -4.122644 -2.103167 2.622592 ESP Fit Center 3555 is at -3.713904 -2.175239 2.622592 ESP Fit Center 3556 is at -3.299560 -2.151106 2.622592 ESP Fit Center 3557 is at -2.901951 -2.032069 2.622592 ESP Fit Center 3558 is at -2.542510 -1.824546 2.622592 ESP Fit Center 3559 is at -2.012546 -1.192959 2.622592 ESP Fit Center 3560 is at -1.870592 -0.802944 2.622592 ESP Fit Center 3561 is at -5.571314 0.026193 2.271145 ESP Fit Center 3562 is at -5.615132 -0.390704 2.271145 ESP Fit Center 3563 is at -5.571314 -0.807602 2.271145 ESP Fit Center 3564 is at -5.441776 -1.206279 2.271145 ESP Fit Center 3565 is at -5.232180 -1.569311 2.271145 ESP Fit Center 3566 is at -4.951684 -1.880833 2.271145 ESP Fit Center 3567 is at -4.612549 -2.127229 2.271145 ESP Fit Center 3568 is at -4.229597 -2.297730 2.271145 ESP Fit Center 3569 is at -3.819563 -2.384885 2.271145 ESP Fit Center 3570 is at -3.400369 -2.384885 2.271145 ESP Fit Center 3571 is at -1.648618 -0.807602 2.271145 ESP Fit Center 3572 is at -5.764456 -0.390704 1.885696 ESP Fit Center 3573 is at -5.723058 -0.811024 1.885696 ESP Fit Center 3574 is at -5.600455 -1.215192 1.885696 ESP Fit Center 3575 is at -5.401359 -1.587674 1.885696 ESP Fit Center 3576 is at -5.133420 -1.914158 1.885696 ESP Fit Center 3577 is at -4.806937 -2.182097 1.885696 ESP Fit Center 3578 is at -4.434454 -2.381193 1.885696 ESP Fit Center 3579 is at -4.030286 -2.503796 1.885696 ESP Fit Center 3580 is at -3.609966 -2.545194 1.885696 ESP Fit Center 3581 is at -5.830311 -0.602721 1.479372 ESP Fit Center 3582 is at -5.750062 -1.019093 1.479372 ESP Fit Center 3583 is at -5.592465 -1.412753 1.479372 ESP Fit Center 3584 is at -5.363214 -1.769474 1.479372 ESP Fit Center 3585 is at -5.070597 -2.076362 1.479372 ESP Fit Center 3586 is at -4.725189 -2.322326 1.479372 ESP Fit Center 3587 is at -4.339473 -2.498476 1.479372 ESP Fit Center 3588 is at -3.927392 -2.598446 1.479372 ESP Fit Center 3589 is at -3.503837 -2.618622 1.479372 ESP Fit Center 3590 is at -5.750062 -1.019093 1.066010 ESP Fit Center 3591 is at -5.592465 -1.412753 1.066010 ESP Fit Center 3592 is at -5.363214 -1.769474 1.066010 ESP Fit Center 3593 is at -5.070597 -2.076362 1.066010 ESP Fit Center 3594 is at -4.725189 -2.322326 1.066010 ESP Fit Center 3595 is at -4.339473 -2.498476 1.066010 ESP Fit Center 3596 is at -3.927392 -2.598446 1.066010 ESP Fit Center 3597 is at -5.401359 -1.587674 0.659686 ESP Fit Center 3598 is at -5.133420 -1.914158 0.659686 ESP Fit Center 3599 is at -4.806937 -2.182097 0.659686 ESP Fit Center 3600 is at -4.434454 -2.381193 0.659686 ESP Fit Center 3601 is at -4.030286 -2.503796 0.659686 ESP Fit Center 3602 is at -3.609966 -2.545194 0.659686 ESP Fit Center 3603 is at -4.612549 -2.127229 0.274237 ESP Fit Center 3604 is at -4.229597 -2.297730 0.274237 ESP Fit Center 3605 is at -3.819563 -2.384885 0.274237 ESP Fit Center 3606 is at -2.651663 1.782839 3.599512 ESP Fit Center 3607 is at -2.224423 1.782839 3.551373 ESP Fit Center 3608 is at -2.438043 2.152840 3.551373 ESP Fit Center 3609 is at -2.865283 2.152840 3.551373 ESP Fit Center 3610 is at -3.078903 1.782839 3.551373 ESP Fit Center 3611 is at -2.865283 1.412838 3.551373 ESP Fit Center 3612 is at -2.438043 1.412838 3.551373 ESP Fit Center 3613 is at -1.818606 1.782839 3.409372 ESP Fit Center 3614 is at -1.930215 2.199367 3.409372 ESP Fit Center 3615 is at -2.235135 2.504287 3.409372 ESP Fit Center 3616 is at -2.651663 2.615896 3.409372 ESP Fit Center 3617 is at -3.068191 2.504287 3.409372 ESP Fit Center 3618 is at -3.373111 2.199367 3.409372 ESP Fit Center 3619 is at -3.484720 1.782839 3.409372 ESP Fit Center 3620 is at -3.373111 1.366310 3.409372 ESP Fit Center 3621 is at -3.068191 1.061390 3.409372 ESP Fit Center 3622 is at -2.651663 0.949782 3.409372 ESP Fit Center 3623 is at -2.235135 1.061390 3.409372 ESP Fit Center 3624 is at -1.930215 1.366310 3.409372 ESP Fit Center 3625 is at -1.454563 1.782839 3.180628 ESP Fit Center 3626 is at -1.526757 2.192271 3.180628 ESP Fit Center 3627 is at -1.734631 2.552320 3.180628 ESP Fit Center 3628 is at -2.053113 2.819558 3.180628 ESP Fit Center 3629 is at -2.443789 2.961753 3.180628 ESP Fit Center 3630 is at -2.859537 2.961753 3.180628 ESP Fit Center 3631 is at -3.250213 2.819558 3.180628 ESP Fit Center 3632 is at -3.568695 2.552320 3.180628 ESP Fit Center 3633 is at -3.776569 2.192271 3.180628 ESP Fit Center 3634 is at -3.848763 1.782839 3.180628 ESP Fit Center 3635 is at -3.776569 1.373406 3.180628 ESP Fit Center 3636 is at -3.568695 1.013358 3.180628 ESP Fit Center 3637 is at -3.250213 0.746119 3.180628 ESP Fit Center 3638 is at -2.859537 0.603925 3.180628 ESP Fit Center 3639 is at -2.443789 0.603925 3.180628 ESP Fit Center 3640 is at -2.053113 0.746119 3.180628 ESP Fit Center 3641 is at -1.734631 1.013358 3.180628 ESP Fit Center 3642 is at -1.526757 1.373406 3.180628 ESP Fit Center 3643 is at -1.150547 1.782839 2.876612 ESP Fit Center 3644 is at -1.211352 2.205752 2.876612 ESP Fit Center 3645 is at -1.388843 2.594404 2.876612 ESP Fit Center 3646 is at -1.668641 2.917307 2.876612 ESP Fit Center 3647 is at -2.028077 3.148302 2.876612 ESP Fit Center 3648 is at -2.438032 3.268676 2.876612 ESP Fit Center 3649 is at -2.865294 3.268676 2.876612 ESP Fit Center 3650 is at -3.275249 3.148302 2.876612 ESP Fit Center 3651 is at -3.634685 2.917307 2.876612 ESP Fit Center 3652 is at -3.914482 2.594404 2.876612 ESP Fit Center 3653 is at -4.091974 2.205752 2.876612 ESP Fit Center 3654 is at -4.152779 1.782839 2.876612 ESP Fit Center 3655 is at -4.091974 1.359925 2.876612 ESP Fit Center 3656 is at -2.028077 0.417375 2.876612 ESP Fit Center 3657 is at -1.668641 0.648371 2.876612 ESP Fit Center 3658 is at -1.388843 0.971274 2.876612 ESP Fit Center 3659 is at -1.211352 1.359925 2.876612 ESP Fit Center 3660 is at -0.921803 1.782839 2.512569 ESP Fit Center 3661 is at -0.972069 2.196821 2.512569 ESP Fit Center 3662 is at -1.119948 2.586745 2.512569 ESP Fit Center 3663 is at -1.356844 2.929948 2.512569 ESP Fit Center 3664 is at -1.668990 3.206486 2.512569 ESP Fit Center 3665 is at -2.038246 3.400286 2.512569 ESP Fit Center 3666 is at -2.443151 3.500086 2.512569 ESP Fit Center 3667 is at -2.860175 3.500086 2.512569 ESP Fit Center 3668 is at -1.668990 0.359192 2.512569 ESP Fit Center 3669 is at -1.356844 0.635729 2.512569 ESP Fit Center 3670 is at -1.119948 0.978933 2.512569 ESP Fit Center 3671 is at -0.972069 1.368856 2.512569 ESP Fit Center 3672 is at -0.779801 1.782839 2.106752 ESP Fit Center 3673 is at -0.826733 2.199367 2.106752 ESP Fit Center 3674 is at -0.965174 2.595009 2.106752 ESP Fit Center 3675 is at -1.188183 2.949925 2.106752 ESP Fit Center 3676 is at -1.484576 3.246319 2.106752 ESP Fit Center 3677 is at -1.839493 3.469328 2.106752 ESP Fit Center 3678 is at -0.731663 1.782839 1.679512 ESP Fit Center 3679 is at -0.776551 2.195582 1.679512 ESP Fit Center 3680 is at -0.909118 2.589026 1.679512 ESP Fit Center 3681 is at -1.123164 2.944773 1.679512 ESP Fit Center 3682 is at 2.892376 2.390384 3.091407 ESP Fit Center 3683 is at 2.501662 2.228545 3.091407 ESP Fit Center 3684 is at 2.166149 1.971097 3.091407 ESP Fit Center 3685 is at 1.908701 1.635584 3.091407 ESP Fit Center 3686 is at 1.746863 1.244871 3.091407 ESP Fit Center 3687 is at 4.235545 2.568211 2.855950 ESP Fit Center 3688 is at 3.839332 2.726077 2.855950 ESP Fit Center 3689 is at 3.418445 2.795078 2.855950 ESP Fit Center 3690 is at 2.992566 2.771988 2.855950 ESP Fit Center 3691 is at 2.581607 2.657885 2.855950 ESP Fit Center 3692 is at 2.204784 2.458107 2.855950 ESP Fit Center 3693 is at 1.879718 2.181993 2.855950 ESP Fit Center 3694 is at 1.621608 1.842455 2.855950 ESP Fit Center 3695 is at 1.442524 1.455370 2.855950 ESP Fit Center 3696 is at 1.350838 1.038836 2.855950 ESP Fit Center 3697 is at 1.350838 0.612331 2.855950 ESP Fit Center 3698 is at 1.442524 0.195797 2.855950 ESP Fit Center 3699 is at 5.004751 2.369038 2.576511 ESP Fit Center 3700 is at 4.692314 2.653862 2.576511 ESP Fit Center 3701 is at 4.332861 2.876426 2.576511 ESP Fit Center 3702 is at 3.938631 3.029151 2.576511 ESP Fit Center 3703 is at 3.523052 3.106837 2.576511 ESP Fit Center 3704 is at 3.100273 3.106837 2.576511 ESP Fit Center 3705 is at 2.684693 3.029151 2.576511 ESP Fit Center 3706 is at 2.290464 2.876426 2.576511 ESP Fit Center 3707 is at 1.931011 2.653862 2.576511 ESP Fit Center 3708 is at 1.618574 2.369038 2.576511 ESP Fit Center 3709 is at 1.363793 2.031653 2.576511 ESP Fit Center 3710 is at 1.175344 1.653198 2.576511 ESP Fit Center 3711 is at 5.572319 2.048990 2.257872 ESP Fit Center 3712 is at 5.340120 2.404396 2.257872 ESP Fit Center 3713 is at 5.052591 2.716736 2.257872 ESP Fit Center 3714 is at 4.717573 2.977491 2.257872 ESP Fit Center 3715 is at 4.344206 3.179547 2.257872 ESP Fit Center 3716 is at 3.942674 3.317393 2.257872 ESP Fit Center 3717 is at 3.523930 3.387269 2.257872 ESP Fit Center 3718 is at 3.099395 3.387269 2.257872 ESP Fit Center 3719 is at 2.680651 3.317393 2.257872 ESP Fit Center 3720 is at 2.279119 3.179547 2.257872 ESP Fit Center 3721 is at 1.905751 2.977491 2.257872 ESP Fit Center 3722 is at 1.570734 2.716736 2.257872 ESP Fit Center 3723 is at 1.283205 2.404396 2.257872 ESP Fit Center 3724 is at 6.086245 1.243785 1.905485 ESP Fit Center 3725 is at 5.992926 1.652644 1.905485 ESP Fit Center 3726 is at 5.839711 2.043028 1.905485 ESP Fit Center 3727 is at 5.630024 2.406216 1.905485 ESP Fit Center 3728 is at 5.368549 2.734096 1.905485 ESP Fit Center 3729 is at 5.061126 3.019342 1.905485 ESP Fit Center 3730 is at 4.714624 3.255584 1.905485 ESP Fit Center 3731 is at 4.336781 3.437543 1.905485 ESP Fit Center 3732 is at 3.936039 3.561156 1.905485 ESP Fit Center 3733 is at 3.521349 3.623660 1.905485 ESP Fit Center 3734 is at 3.101976 3.623660 1.905485 ESP Fit Center 3735 is at 2.687286 3.561156 1.905485 ESP Fit Center 3736 is at 2.286544 3.437543 1.905485 ESP Fit Center 3737 is at 1.908701 3.255584 1.905485 ESP Fit Center 3738 is at 1.562199 3.019342 1.905485 ESP Fit Center 3739 is at 1.254776 2.734096 1.905485 ESP Fit Center 3740 is at 6.305032 0.825584 1.525379 ESP Fit Center 3741 is at 6.275901 1.242180 1.525379 ESP Fit Center 3742 is at 6.189074 1.650668 1.525379 ESP Fit Center 3743 is at 6.046242 2.043097 1.525379 ESP Fit Center 3744 is at 5.850184 2.411828 1.525379 ESP Fit Center 3745 is at 5.604717 2.749685 1.525379 ESP Fit Center 3746 is at 5.314618 3.050091 1.525379 ESP Fit Center 3747 is at 4.985534 3.307200 1.525379 ESP Fit Center 3748 is at 3.831456 3.773477 1.525379 ESP Fit Center 3749 is at 3.416130 3.817130 1.525379 ESP Fit Center 3750 is at 2.998770 3.802555 1.525379 ESP Fit Center 3751 is at 2.587501 3.730037 1.525379 ESP Fit Center 3752 is at 2.190326 3.600988 1.525379 ESP Fit Center 3753 is at 1.814978 3.417918 1.525379 ESP Fit Center 3754 is at 1.468760 3.184391 1.525379 ESP Fit Center 3755 is at 1.158413 2.904953 1.525379 ESP Fit Center 3756 is at 6.046242 -0.391929 1.525379 ESP Fit Center 3757 is at 6.189074 0.000499 1.525379 ESP Fit Center 3758 is at 6.275901 0.408987 1.525379 ESP Fit Center 3759 is at 6.441262 0.825584 1.124059 ESP Fit Center 3760 is at 6.413338 1.242718 1.124059 ESP Fit Center 3761 is at 6.330065 1.652410 1.124059 ESP Fit Center 3762 is at 6.192928 2.047346 1.124059 ESP Fit Center 3763 is at 6.004375 2.420480 1.124059 ESP Fit Center 3764 is at 5.767770 2.765153 1.124059 ESP Fit Center 3765 is at 2.791118 3.911589 1.124059 ESP Fit Center 3766 is at 2.384439 3.814672 1.124059 ESP Fit Center 3767 is at 1.994305 3.664415 1.124059 ESP Fit Center 3768 is at 1.627680 3.463499 1.124059 ESP Fit Center 3769 is at 1.291106 3.215509 1.124059 ESP Fit Center 3770 is at 4.436465 -2.094898 1.124059 ESP Fit Center 3771 is at 4.815691 -1.918919 1.124059 ESP Fit Center 3772 is at 5.168078 -1.693963 1.124059 ESP Fit Center 3773 is at 5.487336 -1.424047 1.124059 ESP Fit Center 3774 is at 5.767770 -1.113985 1.124059 ESP Fit Center 3775 is at 6.004375 -0.769312 1.124059 ESP Fit Center 3776 is at 6.192928 -0.396178 1.124059 ESP Fit Center 3777 is at 6.330065 -0.001242 1.124059 ESP Fit Center 3778 is at 6.413338 0.408449 1.124059 ESP Fit Center 3779 is at 6.523944 0.825584 0.708390 ESP Fit Center 3780 is at 6.496462 1.244871 0.708390 ESP Fit Center 3781 is at 6.414488 1.656983 0.708390 ESP Fit Center 3782 is at 6.279423 2.054871 0.708390 ESP Fit Center 3783 is at 6.093580 2.431724 0.708390 ESP Fit Center 3784 is at 2.480263 3.928409 0.708390 ESP Fit Center 3785 is at 2.082376 3.793345 0.708390 ESP Fit Center 3786 is at 1.705522 3.607501 0.708390 ESP Fit Center 3787 is at 1.356149 3.374058 0.708390 ESP Fit Center 3788 is at 5.267175 -1.722890 0.708390 ESP Fit Center 3789 is at 5.583088 -1.445842 0.708390 ESP Fit Center 3790 is at 5.860137 -1.129929 0.708390 ESP Fit Center 3791 is at 6.093580 -0.780557 0.708390 ESP Fit Center 3792 is at 6.279423 -0.403703 0.708390 ESP Fit Center 3793 is at 6.414488 -0.005816 0.708390 ESP Fit Center 3794 is at 6.496462 0.406297 0.708390 ESP Fit Center 3795 is at 6.551662 0.825584 0.285485 ESP Fit Center 3796 is at 6.525062 1.239906 0.285485 ESP Fit Center 3797 is at 6.445698 1.647425 0.285485 ESP Fit Center 3798 is at 6.314873 2.041449 0.285485 ESP Fit Center 3799 is at 1.813038 3.698165 0.285485 ESP Fit Center 3800 is at 1.458004 3.482942 0.285485 ESP Fit Center 3801 is at 5.908243 -1.112294 0.285485 ESP Fit Center 3802 is at 6.134735 -0.764341 0.285485 ESP Fit Center 3803 is at 6.314873 -0.390281 0.285485 ESP Fit Center 3804 is at 6.445698 0.003743 0.285485 ESP Fit Center 3805 is at 6.525062 0.411262 0.285485 ESP Fit Center 3806 is at 6.523944 0.825584 -0.137420 ESP Fit Center 3807 is at 6.496462 1.244871 -0.137420 ESP Fit Center 3808 is at 6.414488 1.656983 -0.137420 ESP Fit Center 3809 is at 1.705522 3.607501 -0.137420 ESP Fit Center 3810 is at 6.093580 -0.780557 -0.137420 ESP Fit Center 3811 is at 6.279423 -0.403703 -0.137420 ESP Fit Center 3812 is at 6.414488 -0.005816 -0.137420 ESP Fit Center 3813 is at 6.496462 0.406297 -0.137420 ESP Fit Center 3814 is at 6.441262 0.825584 -0.553089 ESP Fit Center 3815 is at 6.413338 1.242718 -0.553089 ESP Fit Center 3816 is at 6.330065 1.652410 -0.553089 ESP Fit Center 3817 is at 6.192928 -0.396178 -0.553089 ESP Fit Center 3818 is at 6.330065 -0.001242 -0.553089 ESP Fit Center 3819 is at 6.413338 0.408449 -0.553089 ESP Fit Center 3820 is at 6.305032 0.825584 -0.954409 ESP Fit Center 3821 is at 6.275901 1.242180 -0.954409 ESP Fit Center 3822 is at 6.189074 0.000499 -0.954409 ESP Fit Center 3823 is at 6.275901 0.408987 -0.954409 ESP Fit Center 3824 is at 6.117585 0.825584 -1.334515 ESP Fit Center 3825 is at 6.086245 1.243785 -1.334515 ESP Fit Center 3826 is at 6.086245 0.407383 -1.334515 ESP Fit Center 3827 is at 5.882127 0.825584 -1.686902 ESP Fit Center 3828 is at 5.847069 1.248668 -1.686902 ESP Fit Center 3829 is at 5.847069 0.402499 -1.686902 ESP Fit Center 3830 is at 5.602688 0.825584 -2.005541 ESP Fit Center 3831 is at 5.563679 1.246559 -2.005541 ESP Fit Center 3832 is at 5.284049 0.825584 -2.284980 ESP Fit Center 3833 is at 5.237936 1.249589 -2.284980 ESP Fit Center 3834 is at 4.876462 1.244871 -2.520437 ESP Fit Center 3835 is at 4.476782 1.249653 -2.707885 ESP Fit Center 3836 is at 4.037889 1.244871 -2.844115 ESP Fit Center 3837 is at 3.730949 1.551810 -2.844115 ESP Fit Center 3838 is at 3.656551 0.421494 4.179898 ESP Fit Center 3839 is at 4.071330 0.421494 4.145529 ESP Fit Center 3840 is at 3.863940 0.780703 4.145529 ESP Fit Center 3841 is at 3.449162 0.780703 4.145529 ESP Fit Center 3842 is at 3.241773 0.421494 4.145529 ESP Fit Center 3843 is at 3.449162 0.062286 4.145529 ESP Fit Center 3844 is at 3.863940 0.062286 4.145529 ESP Fit Center 3845 is at 4.474794 0.421494 4.043358 ESP Fit Center 3846 is at 4.365170 0.830616 4.043358 ESP Fit Center 3847 is at 4.065673 1.130113 4.043358 ESP Fit Center 3848 is at 3.656551 1.239737 4.043358 ESP Fit Center 3849 is at 3.247430 1.130113 4.043358 ESP Fit Center 3850 is at 2.947932 0.830616 4.043358 ESP Fit Center 3851 is at 2.838309 0.421494 4.043358 ESP Fit Center 3852 is at 2.947932 0.012373 4.043358 ESP Fit Center 3853 is at 3.247430 -0.287125 4.043358 ESP Fit Center 3854 is at 3.656551 -0.396748 4.043358 ESP Fit Center 3855 is at 4.065673 -0.287125 4.043358 ESP Fit Center 3856 is at 4.365170 0.012373 4.043358 ESP Fit Center 3857 is at 4.855939 0.421494 3.876172 ESP Fit Center 3858 is at 4.783607 0.831709 3.876172 ESP Fit Center 3859 is at 4.575335 1.192446 3.876172 ESP Fit Center 3860 is at 4.256245 1.460194 3.876172 ESP Fit Center 3861 is at 3.864823 1.602660 3.876172 ESP Fit Center 3862 is at 3.448280 1.602660 3.876172 ESP Fit Center 3863 is at 3.056858 1.460194 3.876172 ESP Fit Center 3864 is at 2.737767 1.192446 3.876172 ESP Fit Center 3865 is at 2.529496 0.831709 3.876172 ESP Fit Center 3866 is at 2.457164 0.421494 3.876172 ESP Fit Center 3867 is at 2.529496 0.011280 3.876172 ESP Fit Center 3868 is at 2.737767 -0.349457 3.876172 ESP Fit Center 3869 is at 3.056858 -0.617206 3.876172 ESP Fit Center 3870 is at 3.448280 -0.759672 3.876172 ESP Fit Center 3871 is at 3.864823 -0.759672 3.876172 ESP Fit Center 3872 is at 4.256245 -0.617206 3.876172 ESP Fit Center 3873 is at 4.575335 -0.349457 3.876172 ESP Fit Center 3874 is at 4.783607 0.011280 3.876172 ESP Fit Center 3875 is at 5.204367 0.421494 3.648532 ESP Fit Center 3876 is at 5.146970 0.839090 3.648532 ESP Fit Center 3877 is at 4.979035 1.225715 3.648532 ESP Fit Center 3878 is at 4.713018 1.552694 3.648532 ESP Fit Center 3879 is at 4.368647 1.795777 3.648532 ESP Fit Center 3880 is at 3.971464 1.936936 3.648532 ESP Fit Center 3881 is at 3.550925 1.965702 3.648532 ESP Fit Center 3882 is at 3.138219 1.879941 3.648532 ESP Fit Center 3883 is at 2.763956 1.686013 3.648532 ESP Fit Center 3884 is at 2.455893 1.398302 3.648532 ESP Fit Center 3885 is at 2.236877 1.038146 3.648532 ESP Fit Center 3886 is at 2.123152 0.632255 3.648532 ESP Fit Center 3887 is at 2.123152 0.210733 3.648532 ESP Fit Center 3888 is at 2.236877 -0.195157 3.648532 ESP Fit Center 3889 is at 2.455893 -0.555314 3.648532 ESP Fit Center 3890 is at 2.763956 -0.843025 3.648532 ESP Fit Center 3891 is at 3.138219 -1.036952 3.648532 ESP Fit Center 3892 is at 3.550925 -1.122713 3.648532 ESP Fit Center 3893 is at 3.971464 -1.093948 3.648532 ESP Fit Center 3894 is at 4.368647 -0.952789 3.648532 ESP Fit Center 3895 is at 4.713018 -0.709705 3.648532 ESP Fit Center 3896 is at 4.979035 -0.382726 3.648532 ESP Fit Center 3897 is at 5.146970 0.003899 3.648532 ESP Fit Center 3898 is at 5.510576 0.421494 3.366648 ESP Fit Center 3899 is at 5.460600 0.849062 3.366648 ESP Fit Center 3900 is at 5.313368 1.253579 3.366648 ESP Fit Center 3901 is at 5.076816 1.613238 3.366648 ESP Fit Center 3902 is at 4.763698 1.908650 3.366648 ESP Fit Center 3903 is at 4.390893 2.123889 3.366648 ESP Fit Center 3904 is at 3.978499 2.247352 3.366648 ESP Fit Center 3905 is at 3.548749 2.272382 3.366648 ESP Fit Center 3906 is at 3.124811 2.197630 3.366648 ESP Fit Center 3907 is at 2.729539 2.027126 3.366648 ESP Fit Center 3908 is at 2.384243 1.770063 3.366648 ESP Fit Center 3909 is at 2.107537 1.440297 3.366648 ESP Fit Center 3910 is at 1.914338 1.055608 3.366648 ESP Fit Center 3911 is at 1.815063 0.636733 3.366648 ESP Fit Center 3912 is at 1.815063 0.206255 3.366648 ESP Fit Center 3913 is at 1.914338 -0.212619 3.366648 ESP Fit Center 3914 is at 2.107537 -0.597309 3.366648 ESP Fit Center 3915 is at 2.384243 -0.927074 3.366648 ESP Fit Center 3916 is at 2.729539 -1.184138 3.366648 ESP Fit Center 3917 is at 3.124811 -1.354642 3.366648 ESP Fit Center 3918 is at 3.548749 -1.429393 3.366648 ESP Fit Center 3919 is at 3.978499 -1.404363 3.366648 ESP Fit Center 3920 is at 4.390893 -1.280901 3.366648 ESP Fit Center 3921 is at 4.763698 -1.065662 3.366648 ESP Fit Center 3922 is at 5.076816 -0.770250 3.366648 ESP Fit Center 3923 is at 5.313368 -0.410590 3.366648 ESP Fit Center 3924 is at 5.460600 -0.006073 3.366648 ESP Fit Center 3925 is at 5.766211 0.421494 3.038208 ESP Fit Center 3926 is at 5.723026 0.846166 3.038208 ESP Fit Center 3927 is at 5.595239 1.253451 3.038208 ESP Fit Center 3928 is at 5.388083 1.626676 3.038208 ESP Fit Center 3929 is at 5.110037 1.950560 3.038208 ESP Fit Center 3930 is at 4.772485 2.211845 3.038208 ESP Fit Center 3931 is at 4.389247 2.399832 3.038208 ESP Fit Center 3932 is at 3.976012 2.506826 3.038208 ESP Fit Center 3933 is at 3.549699 2.528446 3.038208 ESP Fit Center 3934 is at 1.557716 0.634925 3.038208 ESP Fit Center 3935 is at 1.557716 0.208064 3.038208 ESP Fit Center 3936 is at 2.727470 -1.472568 3.038208 ESP Fit Center 3937 is at 3.127760 -1.620819 3.038208 ESP Fit Center 3938 is at 3.549699 -1.685458 3.038208 ESP Fit Center 3939 is at 3.976012 -1.663837 3.038208 ESP Fit Center 3940 is at 4.389247 -1.556843 3.038208 ESP Fit Center 3941 is at 4.772485 -1.368856 3.038208 ESP Fit Center 3942 is at 5.110037 -1.107572 3.038208 ESP Fit Center 3943 is at 5.388083 -0.783687 3.038208 ESP Fit Center 3944 is at 5.595239 -0.410462 3.038208 ESP Fit Center 3945 is at 5.723026 -0.003177 3.038208 ESP Fit Center 3946 is at 5.964300 0.421494 2.672171 ESP Fit Center 3947 is at 5.925006 0.845542 2.672171 ESP Fit Center 3948 is at 5.808463 1.255149 2.672171 ESP Fit Center 3949 is at 5.618639 1.636367 2.672171 ESP Fit Center 3950 is at 5.361998 1.976215 2.672171 ESP Fit Center 3951 is at 5.047281 2.263118 2.672171 ESP Fit Center 3952 is at 3.443619 -1.876410 2.672171 ESP Fit Center 3953 is at 3.869483 -1.876410 2.672171 ESP Fit Center 3954 is at 4.288097 -1.798158 2.672171 ESP Fit Center 3955 is at 4.685203 -1.644318 2.672171 ESP Fit Center 3956 is at 5.047281 -1.420129 2.672171 ESP Fit Center 3957 is at 5.361998 -1.133226 2.672171 ESP Fit Center 3958 is at 5.618639 -0.793379 2.672171 ESP Fit Center 3959 is at 5.808463 -0.412161 2.672171 ESP Fit Center 3960 is at 5.925006 -0.002553 2.672171 ESP Fit Center 3961 is at 6.099440 0.421494 2.278522 ESP Fit Center 3962 is at 6.062327 0.845697 2.278522 ESP Fit Center 3963 is at 5.952116 1.257011 2.278522 ESP Fit Center 3964 is at 5.772155 1.642939 2.278522 ESP Fit Center 3965 is at 3.656551 -2.021394 2.278522 ESP Fit Center 3966 is at 4.080754 -1.984281 2.278522 ESP Fit Center 3967 is at 4.492068 -1.874070 2.278522 ESP Fit Center 3968 is at 4.877996 -1.694109 2.278522 ESP Fit Center 3969 is at 5.226810 -1.449867 2.278522 ESP Fit Center 3970 is at 5.527913 -1.148764 2.278522 ESP Fit Center 3971 is at 5.772155 -0.799950 2.278522 ESP Fit Center 3972 is at 5.952116 -0.414023 2.278522 ESP Fit Center 3973 is at 6.062327 -0.002709 2.278522 ESP Fit Center 3974 is at 6.167944 0.421494 1.867998 ESP Fit Center 3975 is at 4.185650 -2.033531 1.867998 ESP Fit Center 3976 is at 4.592940 -1.908800 1.867998 ESP Fit Center 3977 is at 4.973293 -1.717030 1.867998 ESP Fit Center 3978 is at 5.315765 -1.463739 1.867998 ESP Fit Center 3979 is at 5.610505 -1.156213 1.867998 ESP Fit Center 3980 is at 5.849033 -0.803299 1.867998 ESP Fit Center 3981 is at 6.024487 -0.415151 1.867998 ESP Fit Center 3982 is at 6.131820 -0.002933 1.867998 ESP Fit Center 3983 is at 4.973293 -1.717030 1.451798 ESP Fit Center 3984 is at 5.315765 -1.463739 1.451798 ESP Fit Center 3985 is at 5.610505 -1.156213 1.451798 ESP Fit Center 3986 is at 5.240912 3.251882 1.367636 ESP Fit Center 3987 is at 4.927793 3.547294 1.367636 ESP Fit Center 3988 is at 4.554988 3.762534 1.367636 ESP Fit Center 3989 is at 4.142595 3.885996 1.367636 ESP Fit Center 3990 is at 3.712845 3.911026 1.367636 ESP Fit Center 3991 is at 5.759335 2.892095 1.039196 ESP Fit Center 3992 is at 5.552178 3.265320 1.039196 ESP Fit Center 3993 is at 5.274133 3.589205 1.039196 ESP Fit Center 3994 is at 4.936581 3.850489 1.039196 ESP Fit Center 3995 is at 4.553343 4.038476 1.039196 ESP Fit Center 3996 is at 4.140108 4.145470 1.039196 ESP Fit Center 3997 is at 3.713794 4.167090 1.039196 ESP Fit Center 3998 is at 3.291855 4.102452 1.039196 ESP Fit Center 3999 is at 2.891565 3.954201 1.039196 ESP Fit Center 4000 is at 6.089102 2.484186 0.673159 ESP Fit Center 4001 is at 5.972559 2.893794 0.673159 ESP Fit Center 4002 is at 5.782734 3.275012 0.673159 ESP Fit Center 4003 is at 5.526094 3.614859 0.673159 ESP Fit Center 4004 is at 5.211376 3.901762 0.673159 ESP Fit Center 4005 is at 4.849299 4.125951 0.673159 ESP Fit Center 4006 is at 4.452192 4.279791 0.673159 ESP Fit Center 4007 is at 4.033579 4.358043 0.673159 ESP Fit Center 4008 is at 3.607715 4.358043 0.673159 ESP Fit Center 4009 is at 3.189101 4.279791 0.673159 ESP Fit Center 4010 is at 2.791995 4.125951 0.673159 ESP Fit Center 4011 is at 6.226423 2.484342 0.279510 ESP Fit Center 4012 is at 6.116211 2.895656 0.279510 ESP Fit Center 4013 is at 5.936251 3.281583 0.279510 ESP Fit Center 4014 is at 5.692008 3.630397 0.279510 ESP Fit Center 4015 is at 5.390905 3.931500 0.279510 ESP Fit Center 4016 is at 5.042091 4.175742 0.279510 ESP Fit Center 4017 is at 4.656164 4.355703 0.279510 ESP Fit Center 4018 is at 4.244850 4.465914 0.279510 ESP Fit Center 4019 is at 3.820647 4.503027 0.279510 ESP Fit Center 4020 is at 3.396444 4.465914 0.279510 ESP Fit Center 4021 is at 2.985130 4.355703 0.279510 ESP Fit Center 4022 is at 2.599203 4.175742 0.279510 ESP Fit Center 4023 is at 2.250388 3.931500 0.279510 ESP Fit Center 4024 is at 6.332040 2.060139 -0.131014 ESP Fit Center 4025 is at 6.295916 2.484566 -0.131014 ESP Fit Center 4026 is at 6.188583 2.896784 -0.131014 ESP Fit Center 4027 is at 6.013128 3.284932 -0.131014 ESP Fit Center 4028 is at 5.774600 3.637846 -0.131014 ESP Fit Center 4029 is at 5.479861 3.945372 -0.131014 ESP Fit Center 4030 is at 5.137389 4.198663 -0.131014 ESP Fit Center 4031 is at 4.757036 4.390433 -0.131014 ESP Fit Center 4032 is at 4.349745 4.515164 -0.131014 ESP Fit Center 4033 is at 3.927233 4.569269 -0.131014 ESP Fit Center 4034 is at 3.501655 4.551190 -0.131014 ESP Fit Center 4035 is at 3.085254 4.461449 -0.131014 ESP Fit Center 4036 is at 2.690008 4.302626 -0.131014 ESP Fit Center 4037 is at 2.327289 4.079291 -0.131014 ESP Fit Center 4038 is at 2.007531 3.797869 -0.131014 ESP Fit Center 4039 is at 6.332040 2.060139 -0.547213 ESP Fit Center 4040 is at 6.295916 2.484566 -0.547213 ESP Fit Center 4041 is at 6.188583 2.896784 -0.547213 ESP Fit Center 4042 is at 6.013128 3.284932 -0.547213 ESP Fit Center 4043 is at 5.774600 3.637846 -0.547213 ESP Fit Center 4044 is at 5.479861 3.945372 -0.547213 ESP Fit Center 4045 is at 5.137389 4.198663 -0.547213 ESP Fit Center 4046 is at 4.757036 4.390433 -0.547213 ESP Fit Center 4047 is at 4.349745 4.515164 -0.547213 ESP Fit Center 4048 is at 3.927233 4.569269 -0.547213 ESP Fit Center 4049 is at 3.501655 4.551190 -0.547213 ESP Fit Center 4050 is at 3.085254 4.461449 -0.547213 ESP Fit Center 4051 is at 2.690008 4.302626 -0.547213 ESP Fit Center 4052 is at 2.327289 4.079291 -0.547213 ESP Fit Center 4053 is at 2.007531 3.797869 -0.547213 ESP Fit Center 4054 is at 6.263536 2.060139 -0.957737 ESP Fit Center 4055 is at 6.226423 2.484342 -0.957737 ESP Fit Center 4056 is at 6.116211 2.895656 -0.957737 ESP Fit Center 4057 is at 5.936251 3.281583 -0.957737 ESP Fit Center 4058 is at 5.692008 3.630397 -0.957737 ESP Fit Center 4059 is at 5.390905 3.931500 -0.957737 ESP Fit Center 4060 is at 5.042091 4.175742 -0.957737 ESP Fit Center 4061 is at 4.656164 4.355703 -0.957737 ESP Fit Center 4062 is at 4.244850 4.465914 -0.957737 ESP Fit Center 4063 is at 3.820647 4.503027 -0.957737 ESP Fit Center 4064 is at 3.396444 4.465914 -0.957737 ESP Fit Center 4065 is at 2.985130 4.355703 -0.957737 ESP Fit Center 4066 is at 2.599203 4.175742 -0.957737 ESP Fit Center 4067 is at 2.250388 3.931500 -0.957737 ESP Fit Center 4068 is at 1.949286 3.630397 -0.957737 ESP Fit Center 4069 is at 6.226423 1.635935 -0.957737 ESP Fit Center 4070 is at 6.128396 2.060139 -1.351386 ESP Fit Center 4071 is at 6.089102 2.484186 -1.351386 ESP Fit Center 4072 is at 5.972559 2.893794 -1.351386 ESP Fit Center 4073 is at 5.782734 3.275012 -1.351386 ESP Fit Center 4074 is at 5.526094 3.614859 -1.351386 ESP Fit Center 4075 is at 5.211376 3.901762 -1.351386 ESP Fit Center 4076 is at 4.849299 4.125951 -1.351386 ESP Fit Center 4077 is at 4.452192 4.279791 -1.351386 ESP Fit Center 4078 is at 4.033579 4.358043 -1.351386 ESP Fit Center 4079 is at 3.607715 4.358043 -1.351386 ESP Fit Center 4080 is at 3.189101 4.279791 -1.351386 ESP Fit Center 4081 is at 2.791995 4.125951 -1.351386 ESP Fit Center 4082 is at 2.429918 3.901762 -1.351386 ESP Fit Center 4083 is at 2.115200 3.614859 -1.351386 ESP Fit Center 4084 is at 6.089102 1.636091 -1.351386 ESP Fit Center 4085 is at 5.930306 2.060139 -1.717423 ESP Fit Center 4086 is at 5.887122 2.484810 -1.717423 ESP Fit Center 4087 is at 5.759335 2.892095 -1.717423 ESP Fit Center 4088 is at 5.552178 3.265320 -1.717423 ESP Fit Center 4089 is at 5.274133 3.589205 -1.717423 ESP Fit Center 4090 is at 4.936581 3.850489 -1.717423 ESP Fit Center 4091 is at 4.553343 4.038476 -1.717423 ESP Fit Center 4092 is at 4.140108 4.145470 -1.717423 ESP Fit Center 4093 is at 3.713794 4.167090 -1.717423 ESP Fit Center 4094 is at 3.291855 4.102452 -1.717423 ESP Fit Center 4095 is at 2.891565 3.954201 -1.717423 ESP Fit Center 4096 is at 2.529312 3.728406 -1.717423 ESP Fit Center 4097 is at 2.219926 3.434313 -1.717423 ESP Fit Center 4098 is at 5.887122 1.635467 -1.717423 ESP Fit Center 4099 is at 5.674671 2.060139 -2.045863 ESP Fit Center 4100 is at 5.624696 2.487706 -2.045863 ESP Fit Center 4101 is at 5.477464 2.892223 -2.045863 ESP Fit Center 4102 is at 5.240912 3.251882 -2.045863 ESP Fit Center 4103 is at 4.927793 3.547294 -2.045863 ESP Fit Center 4104 is at 4.554988 3.762534 -2.045863 ESP Fit Center 4105 is at 4.142595 3.885996 -2.045863 ESP Fit Center 4106 is at 3.712845 3.911026 -2.045863 ESP Fit Center 4107 is at 3.288907 3.836274 -2.045863 ESP Fit Center 4108 is at 2.893635 3.665771 -2.045863 ESP Fit Center 4109 is at 2.548338 3.408707 -2.045863 ESP Fit Center 4110 is at 2.271632 3.078942 -2.045863 ESP Fit Center 4111 is at 5.624696 1.632571 -2.045863 ESP Fit Center 4112 is at 5.368463 2.060139 -2.327748 ESP Fit Center 4113 is at 5.311066 2.477734 -2.327748 ESP Fit Center 4114 is at 5.143131 2.864359 -2.327748 ESP Fit Center 4115 is at 4.877114 3.191338 -2.327748 ESP Fit Center 4116 is at 4.532743 3.434422 -2.327748 ESP Fit Center 4117 is at 4.135559 3.575581 -2.327748 ESP Fit Center 4118 is at 3.715020 3.604346 -2.327748 ESP Fit Center 4119 is at 3.302315 3.518585 -2.327748 ESP Fit Center 4120 is at 2.928052 3.324658 -2.327748 ESP Fit Center 4121 is at 2.619989 3.036947 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4140 is at 4.028036 2.419347 -2.824744 ESP Fit Center 4141 is at 3.613258 2.419347 -2.824744 ESP Fit Center 4142 is at 3.405869 2.060139 -2.824744 ESP Fit Center 4143 is at 3.613258 1.700930 -2.824744 ESP Fit Center 4144 is at 4.028036 1.700930 -2.824744 ESP Fit Center 4145 is at 3.820647 2.060139 -2.859113 ESP Fit Center 4146 is at 0.955334 1.206790 2.607607 ESP Fit Center 4147 is at 0.845710 0.797669 2.607607 ESP Fit Center 4148 is at 0.955334 0.388547 2.607607 ESP Fit Center 4149 is at 1.064259 1.836369 2.440422 ESP Fit Center 4150 is at 0.745169 1.568620 2.440422 ESP Fit Center 4151 is at 0.536897 1.207883 2.440422 ESP Fit Center 4152 is at 0.464565 0.797669 2.440422 ESP Fit Center 4153 is at 0.536897 0.387454 2.440422 ESP Fit Center 4154 is at 0.771358 2.062188 2.212782 ESP Fit Center 4155 is at 0.463294 1.774477 2.212782 ESP Fit Center 4156 is at 0.244279 1.414320 2.212782 ESP Fit Center 4157 is at 1.132213 2.573804 1.930897 ESP Fit Center 4158 is at 0.736941 2.403301 1.930897 ESP Fit Center 4159 is at 0.391644 2.146237 1.930897 ESP Fit Center 4160 is at 0.114938 1.816472 1.930897 ESP Fit Center 4161 is at 1.135161 2.839982 1.602457 ESP Fit Center 4162 is at 0.734871 2.691731 1.602457 ESP Fit Center 4163 is at 0.372618 2.465936 1.602457 ESP Fit Center 4164 is at 0.063232 2.171843 1.602457 ESP Fit Center 4165 is at 1.032407 3.017321 1.236420 ESP Fit Center 4166 is at 0.635301 2.863481 1.236420 ESP Fit Center 4167 is at 0.273224 2.639292 1.236420 ESP Fit Center 4168 is at -0.041494 2.352389 1.236420 ESP Fit Center 4169 is at 0.828436 3.093233 0.842771 ESP Fit Center 4170 is at 0.442509 2.913272 0.842771 ESP Fit Center 4171 is at -1.586112 2.384383 -1.779334 ESP Fit Center 4172 is at -1.484962 2.143069 -2.145371 ESP Fit Center 4173 is at -1.898197 2.250063 -2.145371 ESP Fit Center 4174 is at -1.483316 1.867126 -2.473811 ESP Fit Center 4175 is at -1.895710 1.990589 -2.473811 ESP Fit Center 4176 is at -3.144670 -1.440901 -2.473811 ESP Fit Center 4177 is at 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2.802636 -2.903409 ESP Fit Center 4232 is at 0.579107 2.426392 -3.178567 ESP Fit Center 4233 is at 0.196348 2.267848 -3.178567 ESP Fit Center 4234 is at -0.132335 2.015641 -3.178567 ESP Fit Center 4235 is at -0.384542 1.686958 -3.178567 ESP Fit Center 4236 is at 0.376971 1.955000 -3.399939 ESP Fit Center 4237 is at 0.050860 1.681361 -3.399939 ESP Fit Center 4238 is at 0.572685 1.616013 -3.562074 ESP Fit Center 4239 is at 0.267293 1.310621 -3.562074 ESP Fit Center 4240 is at 2.405761 -3.386127 -1.690476 ESP Fit Center 4241 is at 2.706864 -3.085024 -1.690476 ESP Fit Center 4242 is at 2.226232 -3.356389 -2.084126 ESP Fit Center 4243 is at 2.540950 -3.069486 -2.084126 ESP Fit Center 4244 is at 2.797590 -2.729639 -2.084126 ESP Fit Center 4245 is at 1.568199 -3.493103 -2.450162 ESP Fit Center 4246 is at 1.951437 -3.305116 -2.450162 ESP Fit Center 4247 is at 2.288989 -3.043831 -2.450162 ESP Fit Center 4248 is at 2.567034 -2.719947 -2.450162 ESP Fit Center 4249 is at 2.774191 -2.346722 -2.450162 ESP Fit Center 4250 is at -0.713512 -2.533568 -2.778603 ESP Fit Center 4251 is at -0.436806 -2.863334 -2.778603 ESP Fit Center 4252 is at 1.157451 -3.340623 -2.778603 ESP Fit Center 4253 is at 1.569844 -3.217160 -2.778603 ESP Fit Center 4254 is at 1.942649 -3.001921 -2.778603 ESP Fit Center 4255 is at 2.255768 -2.706509 -2.778603 ESP Fit Center 4256 is at 2.492319 -2.346850 -2.778603 ESP Fit Center 4257 is at 2.639552 -1.942333 -2.778603 ESP Fit Center 4258 is at 2.383319 -1.514765 -3.060487 ESP Fit Center 4259 is at 2.325922 -1.097170 -3.060487 ESP Fit Center 4260 is at -0.365155 -2.491573 -3.060487 ESP Fit Center 4261 is at -0.057092 -2.779284 -3.060487 ESP Fit Center 4262 is at 0.317171 -2.973212 -3.060487 ESP Fit Center 4263 is at 0.729876 -3.058973 -3.060487 ESP Fit Center 4264 is at 1.150415 -3.030207 -3.060487 ESP Fit Center 4265 is at 1.547599 -2.889048 -3.060487 ESP Fit Center 4266 is at 1.891970 -2.645965 -3.060487 ESP Fit Center 4267 is at 2.157987 -2.318986 -3.060487 ESP Fit Center 4268 is at 2.325922 -1.932361 -3.060487 ESP Fit Center 4269 is at 2.034890 -1.514765 -3.288127 ESP Fit Center 4270 is at 1.962558 -1.104551 -3.288127 ESP Fit Center 4271 is at 1.754287 -0.743814 -3.288127 ESP Fit Center 4272 is at -0.083281 -2.285717 -3.288127 ESP Fit Center 4273 is at 0.235809 -2.553465 -3.288127 ESP Fit Center 4274 is at 0.627231 -2.695931 -3.288127 ESP Fit Center 4275 is at 1.043774 -2.695931 -3.288127 ESP Fit Center 4276 is at 1.435197 -2.553465 -3.288127 ESP Fit Center 4277 is at 1.754287 -2.285717 -3.288127 ESP Fit Center 4278 is at 1.962558 -1.924980 -3.288127 ESP Fit Center 4279 is at 1.653746 -1.514765 -3.455313 ESP Fit Center 4280 is at 1.544122 -1.105644 -3.455313 ESP Fit Center 4281 is at 0.426382 -2.223384 -3.455313 ESP Fit Center 4282 is at 0.835503 -2.333008 -3.455313 ESP Fit Center 4283 is at 1.244624 -2.223384 -3.455313 ESP Fit Center 4284 is at 1.544122 -1.923887 -3.455313 ESP Fit Center 4285 is at 1.250281 -1.514765 -3.557484 ESP Fit Center 4286 is at 0.628114 -1.873974 -3.557484 ESP Fit Center 4287 is at 1.042892 -1.873974 -3.557484 ESP Fit Center 4288 is at 0.835503 -1.514765 -3.591853 ESP Fit Center 4289 is at 1.011690 -2.533605 3.808244 ESP Fit Center 4290 is at 1.434063 -2.533605 3.775003 ESP Fit Center 4291 is at 1.222877 -2.167819 3.775003 ESP Fit Center 4292 is at 0.800503 -2.167819 3.775003 ESP Fit Center 4293 is at 1.846036 -2.533605 3.676097 ESP Fit Center 4294 is at 1.734255 -2.116432 3.676097 ESP Fit Center 4295 is at 0.289125 -2.116432 3.676097 ESP Fit Center 4296 is at 1.734255 -2.950778 3.676097 ESP Fit Center 4297 is at 2.237464 -2.533605 3.513962 ESP Fit Center 4298 is at 2.163541 -2.114366 3.513962 ESP Fit Center 4299 is at -0.140161 -2.114366 3.513962 ESP Fit Center 4300 is at 1.950688 -3.321518 3.513962 ESP Fit Center 4301 is at 2.163541 -2.952845 3.513962 ESP Fit Center 4302 is at 2.598710 -2.533605 3.292590 ESP Fit Center 4303 is at 2.544634 -2.122854 3.292590 ESP Fit Center 4304 is at -0.362710 -1.740095 3.292590 ESP Fit Center 4305 is at -0.521254 -2.122854 3.292590 ESP Fit Center 4306 is at 2.133883 -3.655798 3.292590 ESP Fit Center 4307 is at 2.386090 -3.327115 3.292590 ESP Fit Center 4308 is at 2.544634 -2.944356 3.292590 ESP Fit Center 4309 is at 2.920878 -2.533605 3.017432 ESP Fit Center 4310 is at 2.873011 -2.108771 3.017432 ESP Fit Center 4311 is at 2.731809 -1.705239 3.017432 ESP Fit Center 4312 is at -0.708429 -1.705239 3.017432 ESP Fit Center 4313 is at -0.849631 -2.108771 3.017432 ESP Fit Center 4314 is at 2.202049 -4.026269 3.017432 ESP Fit Center 4315 is at 2.504354 -3.723965 3.017432 ESP Fit Center 4316 is at 2.731809 -3.361971 3.017432 ESP Fit Center 4317 is at 2.873011 -2.958439 3.017432 ESP Fit Center 4318 is at 3.156562 -2.120215 2.695264 ESP Fit Center 4319 is at 2.278735 -4.312921 2.695264 ESP Fit Center 4320 is at 2.592575 -4.040976 2.695264 ESP Fit Center 4321 is at 2.214549 -4.617018 2.334018 ESP Fit Center 4322 is at 2.043185 -4.885176 1.942590 ESP Fit Center 4323 is at 1.835764 -5.069843 1.530617 ESP Fit Center 4324 is at 2.222373 -4.909704 1.530617 ESP Fit Center 4325 is at 1.525746 -5.184218 1.108244 ESP Fit Center 4326 is at 1.924336 -5.074683 1.108244 ESP Fit Center 4327 is at 0.594517 -5.167531 0.685871 ESP Fit Center 4328 is at 1.011690 -5.200364 0.685871 ESP Fit Center 4329 is at 1.428863 -5.167531 0.685871 ESP Fit Center 4330 is at 1.835764 -5.069843 0.685871 ESP Fit Center 4331 is at 1.223742 -5.092687 0.273898 ESP Fit Center 4332 is at 1.642061 -5.022882 0.273898 ESP Fit Center 4333 is at 1.834494 -4.794240 -0.117530 ESP Fit Center 4334 is at -0.655334 -4.964555 0.515924 ESP Fit Center 4335 is at -0.272438 -5.129720 0.515924 ESP Fit Center 4336 is at 0.138227 -5.202131 0.515924 ESP Fit Center 4337 is at 0.554521 -5.177885 0.515924 ESP Fit Center 4338 is at -1.092650 -4.892200 0.142489 ESP Fit Center 4339 is at -0.755137 -5.137418 0.142489 ESP Fit Center 4340 is at -0.374015 -5.307105 0.142489 ESP Fit Center 4341 is at 0.034058 -5.393843 0.142489 ESP Fit Center 4342 is at 0.451248 -5.393843 0.142489 ESP Fit Center 4343 is at 0.859321 -5.307105 0.142489 ESP Fit Center 4344 is at 1.240443 -5.137418 0.142489 ESP Fit Center 4345 is at -1.255350 -4.907198 -0.262712 ESP Fit Center 4346 is at -0.934320 -5.170661 -0.262712 ESP Fit Center 4347 is at -0.568060 -5.366431 -0.262712 ESP Fit Center 4348 is at -0.170645 -5.486985 -0.262712 ESP Fit Center 4349 is at 0.242653 -5.527692 -0.262712 ESP Fit Center 4350 is at 0.655951 -5.486985 -0.262712 ESP Fit Center 4351 is at 1.053367 -5.366431 -0.262712 ESP Fit Center 4352 is at 1.419627 -5.170661 -0.262712 ESP Fit Center 4353 is at 1.740656 -4.907198 -0.262712 ESP Fit Center 4354 is at -1.455221 -4.744419 -0.684107 ESP Fit Center 4355 is at -1.171846 -5.041614 -0.684107 ESP Fit Center 4356 is at -0.837347 -5.279810 -0.684107 ESP Fit Center 4357 is at -0.463814 -5.450397 -0.684107 ESP Fit Center 4358 is at -0.064747 -5.547210 -0.684107 ESP Fit Center 4359 is at 0.345430 -5.566749 -0.684107 ESP Fit Center 4360 is at 0.751893 -5.508308 -0.684107 ESP Fit Center 4361 is at 1.139950 -5.374001 -0.684107 ESP Fit Center 4362 is at 1.495576 -5.168679 -0.684107 ESP Fit Center 4363 is at 1.805919 -4.899766 -0.684107 ESP Fit Center 4364 is at 2.059761 -4.576980 -0.684107 ESP Fit Center 4365 is at -1.518812 -4.586169 -1.105503 ESP Fit Center 4366 is at -1.255350 -4.907198 -1.105503 ESP Fit Center 4367 is at -0.934320 -5.170661 -1.105503 ESP Fit Center 4368 is at -0.568060 -5.366431 -1.105503 ESP Fit Center 4369 is at -0.170645 -5.486985 -1.105503 ESP Fit Center 4370 is at 0.242653 -5.527692 -1.105503 ESP Fit Center 4371 is at 0.655951 -5.486985 -1.105503 ESP Fit Center 4372 is at 1.053367 -5.366431 -1.105503 ESP Fit Center 4373 is at 1.419627 -5.170661 -1.105503 ESP Fit Center 4374 is at 1.740656 -4.907198 -1.105503 ESP Fit Center 4375 is at 2.004118 -4.586169 -1.105503 ESP Fit Center 4376 is at 2.199889 -4.219909 -1.105503 ESP Fit Center 4377 is at -1.371805 -4.582168 -1.510704 ESP Fit Center 4378 is at -1.092650 -4.892200 -1.510704 ESP Fit Center 4379 is at -0.755137 -5.137418 -1.510704 ESP Fit Center 4380 is at -0.374015 -5.307105 -1.510704 ESP Fit Center 4381 is at 0.034058 -5.393843 -1.510704 ESP Fit Center 4382 is at 0.451248 -5.393843 -1.510704 ESP Fit Center 4383 is at 0.859321 -5.307105 -1.510704 ESP Fit Center 4384 is at 1.240443 -5.137418 -1.510704 ESP Fit Center 4385 is at 1.577957 -4.892200 -1.510704 ESP Fit Center 4386 is at 1.857111 -4.582168 -1.510704 ESP Fit Center 4387 is at 2.065706 -4.220871 -1.510704 ESP Fit Center 4388 is at 2.194625 -3.824100 -1.510704 ESP Fit Center 4389 is at -1.257861 -4.396099 -1.884139 ESP Fit Center 4390 is at -0.989819 -4.715540 -1.884139 ESP Fit Center 4391 is at -0.655334 -4.964555 -1.884139 ESP Fit Center 4392 is at -0.272438 -5.129720 -1.884139 ESP Fit Center 4393 is at 0.138227 -5.202131 -1.884139 ESP Fit Center 4394 is at 0.554521 -5.177885 -1.884139 ESP Fit Center 4395 is at 0.954002 -5.058288 -1.884139 ESP Fit Center 4396 is at 1.315135 -4.849788 -1.884139 ESP Fit Center 4397 is at 1.618449 -4.563625 -1.884139 ESP Fit Center 4398 is at 1.847595 -4.215227 -1.884139 ESP Fit Center 4399 is at 1.990217 -3.823376 -1.884139 ESP Fit Center 4400 is at -1.158250 -4.017694 -2.211458 ESP Fit Center 4401 is at -0.942130 -4.373088 -2.211458 ESP Fit Center 4402 is at -0.638140 -4.656995 -2.211458 ESP Fit Center 4403 is at -0.268825 -4.848358 -2.211458 ESP Fit Center 4404 is at 0.138423 -4.932985 -2.211458 ESP Fit Center 4405 is at 0.553402 -4.904600 -2.211458 ESP Fit Center 4406 is at 0.945334 -4.765307 -2.211458 ESP Fit Center 4407 is at 1.285151 -4.525438 -2.211458 ESP Fit Center 4408 is at 1.547651 -4.202782 -2.211458 ESP Fit Center 4409 is at 1.713366 -3.821270 -2.211458 ESP Fit Center 4410 is at -0.957378 -3.409195 -2.480082 ESP Fit Center 4411 is at -0.885008 -3.819630 -2.480082 ESP Fit Center 4412 is at -0.676624 -4.180561 -2.480082 ESP Fit Center 4413 is at -0.357363 -4.448453 -2.480082 ESP Fit Center 4414 is at 0.034270 -4.590996 -2.480082 ESP Fit Center 4415 is at 0.451037 -4.590996 -2.480082 ESP Fit Center 4416 is at 0.842669 -4.448453 -2.480082 ESP Fit Center 4417 is at 1.161931 -4.180561 -2.480082 ESP Fit Center 4418 is at 1.370314 -3.819630 -2.480082 ESP Fit Center 4419 is at -0.583943 -3.409195 -2.679687 ESP Fit Center 4420 is at -0.473200 -3.822493 -2.679687 ESP Fit Center 4421 is at -0.170645 -4.125049 -2.679687 ESP Fit Center 4422 is at 0.242653 -4.235792 -2.679687 ESP Fit Center 4423 is at 0.655951 -4.125049 -2.679687 ESP Fit Center 4424 is at 0.958507 -3.822493 -2.679687 ESP Fit Center 4425 is at 0.664048 -3.409195 -2.802604 ESP Fit Center 4426 is at -0.178742 -3.409195 -2.802604 ESP Fit Center 4427 is at 0.031956 -3.774134 -2.802604 ESP Fit Center 4428 is at 0.453351 -3.774134 -2.802604 ESP Fit Center 4429 is at 0.242653 -3.409195 -2.844107 ESP Fit Center 4430 is at -3.795846 -2.734153 0.004453 ESP Fit 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1.341226 ESP Fit Center 4557 is at -2.081973 -4.284723 1.341226 ESP Fit Center 4558 is at -1.668675 -4.325429 1.341226 ESP Fit Center 4559 is at -3.588559 -3.196702 0.919831 ESP Fit Center 4560 is at -3.366549 -3.542156 0.919831 ESP Fit Center 4561 is at -3.083174 -3.839352 0.919831 ESP Fit Center 4562 is at -2.748675 -4.077548 0.919831 ESP Fit Center 4563 is at -2.375141 -4.248135 0.919831 ESP Fit Center 4564 is at -0.820283 0.045569 2.887818 ESP Fit Center 4565 is at -0.398887 0.045569 2.846315 ESP Fit Center 4566 is at -0.609585 0.410508 2.846315 ESP Fit Center 4567 is at -1.030980 0.410508 2.846315 ESP Fit Center 4568 is at -1.241678 0.045569 2.846315 ESP Fit Center 4569 is at -1.030980 -0.319370 2.846315 ESP Fit Center 4570 is at -0.609585 -0.319370 2.846315 ESP Fit Center 4571 is at 0.006314 0.045569 2.723398 ESP Fit Center 4572 is at -0.104429 0.458867 2.723398 ESP Fit Center 4573 is at -0.406984 0.761422 2.723398 ESP Fit Center 4574 is at -0.820283 0.872165 2.723398 ESP Fit Center 4575 is at -1.536136 -0.367729 2.723398 ESP Fit Center 4576 is at -1.233581 -0.670285 2.723398 ESP Fit Center 4577 is at -0.820283 -0.781028 2.723398 ESP Fit Center 4578 is at 0.307378 0.456004 2.523793 ESP Fit Center 4579 is at 0.098995 0.816934 2.523793 ESP Fit Center 4580 is at -0.220267 1.084827 2.523793 ESP Fit Center 4581 is at -0.611899 1.227369 2.523793 ESP Fit Center 4582 is at -0.117602 1.401681 2.255169 ESP Fit Center 4583 is at -0.509534 1.540973 2.255169 ESP Fit Center 4584 is at -0.108933 1.694661 1.927850 ESP Fit Center 4585 is at -0.203615 1.943478 1.554415 ESP Fit Center 4586 is at -0.406984 2.123359 1.149214 ESP Fit Center 4587 is at -1.147358 1.685510 -2.618018 ESP Fit Center 4588 is at -0.953313 1.626184 -3.023219 ESP Fit Center 4589 is at -1.334434 1.456497 -3.023219 ESP Fit Center 4590 is at -1.671948 1.211279 -3.023219 ESP Fit Center 4591 is at -2.159697 -1.083401 -3.023219 ESP Fit Center 4592 is at -1.951102 -1.444698 -3.023219 ESP Fit Center 4593 is at 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-3.347462 ESP Fit Center 4684 is at 2.991426 1.761783 -3.347462 ESP Fit Center 4685 is at 2.728926 2.084439 -3.347462 ESP Fit Center 4686 is at 2.389108 2.324308 -3.347462 ESP Fit Center 4687 is at 1.997176 2.463601 -3.347462 ESP Fit Center 4688 is at 1.582198 2.491986 -3.347462 ESP Fit Center 4689 is at 1.174949 2.407359 -3.347462 ESP Fit Center 4690 is at 0.805635 2.215996 -3.347462 ESP Fit Center 4691 is at 1.997176 -0.527209 -3.347462 ESP Fit Center 4692 is at 2.389108 -0.387916 -3.347462 ESP Fit Center 4693 is at 2.728926 -0.148047 -3.347462 ESP Fit Center 4694 is at 2.991426 0.174609 -3.347462 ESP Fit Center 4695 is at 3.157140 0.556122 -3.347462 ESP Fit Center 4696 is at 2.886459 0.968196 -3.616086 ESP Fit Center 4697 is at 2.814089 1.378631 -3.616086 ESP Fit Center 4698 is at 2.605705 1.739562 -3.616086 ESP Fit Center 4699 is at 2.286443 2.007454 -3.616086 ESP Fit Center 4700 is at 1.894811 2.149997 -3.616086 ESP Fit Center 4701 is at 1.478044 2.149997 -3.616086 ESP Fit Center 4702 is at 1.086412 2.007454 -3.616086 ESP Fit Center 4703 is at 0.767150 1.739562 -3.616086 ESP Fit Center 4704 is at 0.558767 1.378631 -3.616086 ESP Fit Center 4705 is at 1.478044 -0.213604 -3.616086 ESP Fit Center 4706 is at 1.894811 -0.213604 -3.616086 ESP Fit Center 4707 is at 2.286443 -0.071062 -3.616086 ESP Fit Center 4708 is at 2.605705 0.196831 -3.616086 ESP Fit Center 4709 is at 2.814089 0.557761 -3.616086 ESP Fit Center 4710 is at 2.513024 0.968196 -3.815691 ESP Fit Center 4711 is at 2.402281 1.381494 -3.815691 ESP Fit Center 4712 is at 2.099726 1.684049 -3.815691 ESP Fit Center 4713 is at 1.686428 1.794792 -3.815691 ESP Fit Center 4714 is at 1.273130 1.684049 -3.815691 ESP Fit Center 4715 is at 0.970574 1.381494 -3.815691 ESP Fit Center 4716 is at 0.859831 0.968196 -3.815691 ESP Fit Center 4717 is at 0.970574 0.554898 -3.815691 ESP Fit Center 4718 is at 1.273130 0.252343 -3.815691 ESP Fit Center 4719 is at 1.686428 0.141600 -3.815691 ESP Fit Center 4720 is at 2.099726 0.252343 -3.815691 ESP Fit Center 4721 is at 2.402281 0.554898 -3.815691 ESP Fit Center 4722 is at 2.107823 0.968196 -3.938608 ESP Fit Center 4723 is at 1.897125 1.333135 -3.938608 ESP Fit Center 4724 is at 1.475730 1.333135 -3.938608 ESP Fit Center 4725 is at 1.265033 0.968196 -3.938608 ESP Fit Center 4726 is at 1.475730 0.603257 -3.938608 ESP Fit Center 4727 is at 1.897125 0.603257 -3.938608 ESP Fit Center 4728 is at 1.686428 0.968196 -3.980112 ESP Fit Center 4729 is at -0.044310 2.500801 0.995341 ESP Fit Center 4730 is at -0.346865 2.198246 0.995341 ESP Fit Center 4731 is at 0.160605 2.966748 0.795736 ESP Fit Center 4732 is at -0.231028 2.824206 0.795736 ESP Fit Center 4733 is at 0.679737 3.280352 0.527112 ESP Fit Center 4734 is at 0.264758 3.308738 0.527112 ESP Fit Center 4735 is at -0.142491 3.224111 0.527112 ESP Fit Center 4736 is at -0.511805 3.032747 0.527112 ESP Fit Center 4737 is at 1.080337 3.434040 0.199793 ESP Fit Center 4738 is at 0.680856 3.553637 0.199793 ESP Fit Center 4739 is at 0.264561 3.577884 0.199793 ESP Fit Center 4740 is at -0.146103 3.505472 0.199793 ESP Fit Center 4741 is at -0.528999 3.340307 0.199793 ESP Fit Center 4742 is at 1.366778 3.513171 -0.173643 ESP Fit Center 4743 is at 0.985656 3.682857 -0.173643 ESP Fit Center 4744 is at 0.577583 3.769596 -0.173643 ESP Fit Center 4745 is at 0.160393 3.769596 -0.173643 ESP Fit Center 4746 is at -0.247680 3.682857 -0.173643 ESP Fit Center 4747 is at -0.628802 3.513171 -0.173643 ESP Fit Center 4748 is at -0.966316 3.267953 -0.173643 ESP Fit Center 4749 is at 1.545961 3.546413 -0.578844 ESP Fit Center 4750 is at 1.179701 3.742183 -0.578844 ESP Fit Center 4751 is at 0.782286 3.862738 -0.578844 ESP Fit Center 4752 is at 0.368988 3.903444 -0.578844 ESP Fit Center 4753 is at -0.044310 3.862738 -0.578844 ESP Fit Center 4754 is at -0.441726 3.742183 -0.578844 ESP Fit Center 4755 is at -0.807986 3.546413 -0.578844 ESP Fit Center 4756 is at -1.129015 3.282951 -0.578844 ESP Fit Center 4757 is at 1.621911 3.544432 -1.000239 ESP Fit Center 4758 is at 1.266284 3.749753 -1.000239 ESP Fit Center 4759 is at 0.878227 3.884061 -1.000239 ESP Fit Center 4760 is at 0.471765 3.942501 -1.000239 ESP Fit Center 4761 is at 0.061588 3.922962 -1.000239 ESP Fit Center 4762 is at -0.337479 3.826149 -1.000239 ESP Fit Center 4763 is at -0.711012 3.655563 -1.000239 ESP Fit Center 4764 is at -1.045511 3.417367 -1.000239 ESP Fit Center 4765 is at -1.328887 3.120171 -1.000239 ESP Fit Center 4766 is at 1.545961 3.546413 -1.421634 ESP Fit Center 4767 is at 1.179701 3.742183 -1.421634 ESP Fit Center 4768 is at 0.782286 3.862738 -1.421634 ESP Fit Center 4769 is at 0.368988 3.903444 -1.421634 ESP Fit Center 4770 is at -0.044310 3.862738 -1.421634 ESP Fit Center 4771 is at -0.441726 3.742183 -1.421634 ESP Fit Center 4772 is at -0.807986 3.546413 -1.421634 ESP Fit Center 4773 is at -1.129015 3.282951 -1.421634 ESP Fit Center 4774 is at -1.392477 2.961921 -1.421634 ESP Fit Center 4775 is at 1.366778 3.513171 -1.826835 ESP Fit Center 4776 is at 0.985656 3.682857 -1.826835 ESP Fit Center 4777 is at 0.577583 3.769596 -1.826835 ESP Fit Center 4778 is at 0.160393 3.769596 -1.826835 ESP Fit Center 4779 is at -0.247680 3.682857 -1.826835 ESP Fit Center 4780 is at -0.628802 3.513171 -1.826835 ESP Fit Center 4781 is at -0.966316 3.267953 -1.826835 ESP Fit Center 4782 is at -1.245470 2.957920 -1.826835 ESP Fit Center 4783 is at -1.454065 2.596623 -1.826835 ESP Fit Center 4784 is at 1.080337 3.434040 -2.200270 ESP Fit Center 4785 is at 0.680856 3.553637 -2.200270 ESP Fit Center 4786 is at 0.264561 3.577884 -2.200270 ESP Fit Center 4787 is at -0.146103 3.505472 -2.200270 ESP Fit Center 4788 is at -0.528999 3.340307 -2.200270 ESP Fit Center 4789 is at -0.863485 3.091292 -2.200270 ESP Fit Center 4790 is at -1.131527 2.771852 -2.200270 ESP Fit Center 4791 is at -1.318676 2.399207 -2.200270 ESP Fit Center 4792 is at 1.071669 3.141060 -2.527589 ESP Fit Center 4793 is at 0.679737 3.280352 -2.527589 ESP Fit Center 4794 is at 0.264758 3.308738 -2.527589 ESP Fit Center 4795 is at -0.142491 3.224111 -2.527589 ESP Fit Center 4796 is at -0.511805 3.032747 -2.527589 ESP Fit Center 4797 is at -0.815795 2.748840 -2.527589 ESP Fit Center 4798 is at -1.031915 2.393446 -2.527589 ESP Fit Center 4799 is at -1.144137 1.992922 -2.527589 ESP Fit Center 4800 is at 0.577371 2.966748 -2.796213 ESP Fit Center 4801 is at 0.160605 2.966748 -2.796213 ESP Fit Center 4802 is at -0.231028 2.824206 -2.796213 ESP Fit Center 4803 is at -0.550290 2.556313 -2.796213 ESP Fit Center 4804 is at -0.758673 2.195383 -2.796213 ESP Fit Center 4805 is at -0.831044 1.784948 -2.796213 ESP Fit Center 4806 is at 0.368988 2.611544 -2.995819 ESP Fit Center 4807 is at -0.044310 2.500801 -2.995819 ESP Fit Center 4808 is at -0.346865 2.198246 -2.995819 ESP Fit Center 4809 is at 4.345084 -2.374032 0.614868 ESP Fit Center 4810 is at 4.728322 -2.186044 0.614868 ESP Fit Center 4811 is at 5.065874 -1.924760 0.614868 ESP Fit Center 4812 is at 4.243934 -2.615346 0.248831 ESP Fit Center 4813 is at 4.641040 -2.461506 0.248831 ESP Fit Center 4814 is at 5.003118 -2.237317 0.248831 ESP Fit Center 4815 is at 5.317835 -1.950414 0.248831 ESP Fit Center 4816 is at 5.574476 -1.610567 0.248831 ESP Fit Center 4817 is at 4.447905 -2.691258 -0.144818 ESP Fit Center 4818 is at 4.833833 -2.511298 -0.144818 ESP Fit Center 4819 is at 5.182647 -2.267055 -0.144818 ESP Fit Center 4820 is at 5.483749 -1.965953 -0.144818 ESP Fit Center 4821 is at 5.727992 -1.617138 -0.144818 ESP Fit Center 4822 is at 5.907953 -1.231211 -0.144818 ESP Fit Center 4823 is at 4.141487 -2.850719 -0.555341 ESP Fit Center 4824 is at 4.548777 -2.725988 -0.555341 ESP Fit Center 4825 is at 4.929130 -2.534218 -0.555341 ESP Fit Center 4826 is at 5.271602 -2.280927 -0.555341 ESP Fit Center 4827 is at 5.566342 -1.973401 -0.555341 ESP Fit Center 4828 is at 5.804870 -1.620488 -0.555341 ESP Fit Center 4829 is at 5.980324 -1.232339 -0.555341 ESP Fit Center 4830 is at 6.087657 -0.820121 -0.555341 ESP Fit Center 4831 is at 6.123781 -0.395694 -0.971541 ESP Fit Center 4832 is at 4.141487 -2.850719 -0.971541 ESP Fit Center 4833 is at 4.548777 -2.725988 -0.971541 ESP Fit Center 4834 is at 4.929130 -2.534218 -0.971541 ESP Fit Center 4835 is at 5.271602 -2.280927 -0.971541 ESP Fit Center 4836 is at 5.566342 -1.973401 -0.971541 ESP Fit Center 4837 is at 5.804870 -1.620488 -0.971541 ESP Fit Center 4838 is at 5.980324 -1.232339 -0.971541 ESP Fit Center 4839 is at 6.087657 -0.820121 -0.971541 ESP Fit Center 4840 is at 6.055277 -0.395694 -1.382065 ESP Fit Center 4841 is at 6.018164 0.028509 -1.382065 ESP Fit Center 4842 is at 4.036591 -2.801470 -1.382065 ESP Fit Center 4843 is at 4.447905 -2.691258 -1.382065 ESP Fit Center 4844 is at 4.833833 -2.511298 -1.382065 ESP Fit Center 4845 is at 5.182647 -2.267055 -1.382065 ESP Fit Center 4846 is at 5.483749 -1.965953 -1.382065 ESP Fit Center 4847 is at 5.727992 -1.617138 -1.382065 ESP Fit Center 4848 is at 5.907953 -1.231211 -1.382065 ESP Fit Center 4849 is at 6.018164 -0.819897 -1.382065 ESP Fit Center 4850 is at 5.920137 -0.395694 -1.775714 ESP Fit Center 4851 is at 5.880843 0.028354 -1.775714 ESP Fit Center 4852 is at 3.825320 -2.693598 -1.775714 ESP Fit Center 4853 is at 4.243934 -2.615346 -1.775714 ESP Fit Center 4854 is at 4.641040 -2.461506 -1.775714 ESP Fit Center 4855 is at 5.003118 -2.237317 -1.775714 ESP Fit Center 4856 is at 5.317835 -1.950414 -1.775714 ESP Fit Center 4857 is at 5.574476 -1.610567 -1.775714 ESP Fit Center 4858 is at 5.764300 -1.229349 -1.775714 ESP Fit Center 4859 is at 5.880843 -0.819742 -1.775714 ESP Fit Center 4860 is at 5.722048 -0.395694 -2.141751 ESP Fit Center 4861 is at 5.678863 0.028977 -2.141751 ESP Fit Center 4862 is at 5.551076 0.436263 -2.141751 ESP Fit Center 4863 is at 3.931849 -2.481026 -2.141751 ESP Fit Center 4864 is at 4.345084 -2.374032 -2.141751 ESP Fit Center 4865 is at 4.728322 -2.186044 -2.141751 ESP Fit Center 4866 is at 5.065874 -1.924760 -2.141751 ESP Fit Center 4867 is at 5.343920 -1.600875 -2.141751 ESP Fit Center 4868 is at 5.551076 -1.227651 -2.141751 ESP Fit Center 4869 is at 5.678863 -0.820365 -2.141751 ESP Fit Center 4870 is at 5.466412 -0.395694 -2.470191 ESP Fit Center 4871 is at 5.416437 0.031873 -2.470191 ESP Fit Center 4872 is at 5.269205 0.436391 -2.470191 ESP Fit Center 4873 is at 5.032653 0.796050 -2.470191 ESP Fit Center 4874 is at 3.504586 -2.246582 -2.470191 ESP Fit Center 4875 is at 3.934336 -2.221551 -2.470191 ESP Fit Center 4876 is at 4.346730 -2.098089 -2.470191 ESP Fit Center 4877 is at 4.719535 -1.882850 -2.470191 ESP Fit Center 4878 is at 5.032653 -1.587438 -2.470191 ESP Fit Center 4879 is at 5.269205 -1.227779 -2.470191 ESP Fit Center 4880 is at 5.416437 -0.823261 -2.470191 ESP Fit Center 4881 is at 5.160204 -0.395694 -2.752075 ESP Fit Center 4882 is at 5.102807 0.021902 -2.752075 ESP Fit Center 4883 is at 4.934872 0.408526 -2.752075 ESP Fit Center 4884 is at 4.668855 0.735506 -2.752075 ESP Fit Center 4885 is at 3.094056 -1.854141 -2.752075 ESP Fit Center 4886 is at 3.506761 -1.939902 -2.752075 ESP Fit Center 4887 is at 3.927301 -1.911136 -2.752075 ESP Fit Center 4888 is at 4.324484 -1.769977 -2.752075 ESP Fit Center 4889 is at 4.668855 -1.526894 -2.752075 ESP Fit Center 4890 is at 4.934872 -1.199914 -2.752075 ESP Fit Center 4891 is at 5.102807 -0.813290 -2.752075 ESP Fit Center 4892 is at 4.811776 -0.395694 -2.979715 ESP Fit Center 4893 is at 4.739444 0.014521 -2.979715 ESP Fit Center 4894 is at 4.531172 0.375257 -2.979715 ESP Fit Center 4895 is at 4.212082 0.643006 -2.979715 ESP Fit Center 4896 is at 3.820660 0.785472 -2.979715 ESP Fit Center 4897 is at 2.485333 -0.805909 -2.979715 ESP Fit Center 4898 is at 2.693604 -1.166645 -2.979715 ESP Fit Center 4899 is at 3.012694 -1.434394 -2.979715 ESP Fit Center 4900 is at 3.404117 -1.576860 -2.979715 ESP Fit Center 4901 is at 3.820660 -1.576860 -2.979715 ESP Fit Center 4902 is at 4.212082 -1.434394 -2.979715 ESP Fit Center 4903 is at 4.531172 -1.166645 -2.979715 ESP Fit Center 4904 is at 4.739444 -0.805909 -2.979715 ESP Fit Center 4905 is at 4.430631 -0.395694 -3.146901 ESP Fit Center 4906 is at 4.321007 0.013427 -3.146901 ESP Fit Center 4907 is at 4.021510 0.312925 -3.146901 ESP Fit Center 4908 is at 3.612388 0.422549 -3.146901 ESP Fit Center 4909 is at 2.794146 -0.395694 -3.146901 ESP Fit Center 4910 is at 2.903769 -0.804815 -3.146901 ESP Fit Center 4911 is at 3.203267 -1.104313 -3.146901 ESP Fit Center 4912 is at 3.612388 -1.213937 -3.146901 ESP Fit Center 4913 is at 4.021510 -1.104313 -3.146901 ESP Fit Center 4914 is at 4.321007 -0.804815 -3.146901 ESP Fit Center 4915 is at 4.027167 -0.395694 -3.249072 ESP Fit Center 4916 is at 3.819777 -0.036485 -3.249072 ESP Fit Center 4917 is at 3.404999 -0.036485 -3.249072 ESP Fit Center 4918 is at 3.197610 -0.395694 -3.249072 ESP Fit Center 4919 is at 3.404999 -0.754903 -3.249072 ESP Fit Center 4920 is at 3.819777 -0.754903 -3.249072 ESP Fit Center 4921 is at 3.612388 -0.395694 -3.283441 ESP Fit Center 4922 is at 3.428605 -3.143089 -0.712195 ESP Fit Center 4923 is at 3.816662 -3.008781 -0.712195 ESP Fit Center 4924 is at 2.919366 -3.162472 -1.133590 ESP Fit Center 4925 is at 3.332664 -3.121766 -1.133590 ESP Fit Center 4926 is at 3.730079 -3.001211 -1.133590 ESP Fit Center 4927 is at 3.127960 -3.028623 -1.538791 ESP Fit Center 4928 is at 3.536034 -2.941885 -1.538791 ESP Fit Center 4929 is at 2.814939 -2.836911 -1.912227 ESP Fit Center 4930 is at 3.231233 -2.812665 -1.912227 ESP Fit Center 4931 is at 3.630715 -2.693068 -1.912227 ESP Fit Center 4932 is at 2.815135 -2.567766 -2.239546 ESP Fit Center 4933 is at 3.230114 -2.539380 -2.239546 ESP Fit Center 4934 is at 3.127749 -2.225776 -2.508169 ESP Fit Center 4935 is at 2.919366 -1.870572 -2.707775 ESP Fit Center 4936 is at 0.555853 -3.263785 3.934689 ESP Fit Center 4937 is at 0.977248 -3.263785 3.893185 ESP Fit Center 4938 is at 0.766550 -2.898846 3.893185 ESP Fit Center 4939 is at 0.345155 -2.898846 3.893185 ESP Fit Center 4940 is at 0.134458 -3.263785 3.893185 ESP Fit Center 4941 is at 0.345155 -3.628724 3.893185 ESP Fit Center 4942 is at 0.766550 -3.628724 3.893185 ESP Fit Center 4943 is at 1.382449 -3.263785 3.770269 ESP Fit Center 4944 is at 0.555853 -2.437189 3.770269 ESP Fit Center 4945 is at 0.142555 -2.547932 3.770269 ESP Fit Center 4946 is at -0.160000 -2.850487 3.770269 ESP Fit Center 4947 is at -0.270743 -3.263785 3.770269 ESP Fit Center 4948 is at -0.160000 -3.677083 3.770269 ESP Fit Center 4949 is at 0.142555 -3.979639 3.770269 ESP Fit Center 4950 is at 0.555853 -4.090381 3.770269 ESP Fit Center 4951 is at 0.969151 -3.979639 3.770269 ESP Fit Center 4952 is at 1.271706 -3.677083 3.770269 ESP Fit Center 4953 is at -0.363425 -2.492420 3.570664 ESP Fit Center 4954 is at -0.571808 -2.853350 3.570664 ESP Fit Center 4955 is at -0.644179 -3.263785 3.570664 ESP Fit Center 4956 is at -0.571808 -3.674220 3.570664 ESP Fit Center 4957 is at -0.363425 -4.035151 3.570664 ESP Fit Center 4958 is at -0.044163 -4.303043 3.570664 ESP Fit Center 4959 is at 0.347470 -4.445586 3.570664 ESP Fit Center 4960 is at 0.764236 -4.445586 3.570664 ESP Fit Center 4961 is at 1.155869 -4.303043 3.570664 ESP Fit Center 4962 is at 1.475131 -4.035151 3.570664 ESP Fit Center 4963 is at 1.683514 -3.674220 3.570664 ESP Fit Center 4964 is at -0.628930 -2.299893 3.302040 ESP Fit Center 4965 is at -0.845050 -2.655287 3.302040 ESP Fit Center 4966 is at -0.957272 -3.055811 3.302040 ESP Fit Center 4967 is at -0.957272 -3.471759 3.302040 ESP Fit Center 4968 is at -0.845050 -3.872283 3.302040 ESP Fit Center 4969 is at -0.628930 -4.227678 3.302040 ESP Fit Center 4970 is at -0.324940 -4.511585 3.302040 ESP Fit Center 4971 is at 0.044374 -4.702948 3.302040 ESP Fit Center 4972 is at 0.451623 -4.787575 3.302040 ESP Fit Center 4973 is at 0.866602 -4.759190 3.302040 ESP Fit Center 4974 is at 1.258534 -4.619897 3.302040 ESP Fit Center 4975 is at 1.598351 -4.380028 3.302040 ESP Fit Center 4976 is at 1.860851 -4.057372 3.302040 ESP Fit Center 4977 is at -0.944662 -2.276881 2.974721 ESP Fit Center 4978 is at -1.131811 -2.649526 2.974721 ESP Fit Center 4979 is at -1.227978 -3.055285 2.974721 ESP Fit Center 4980 is at -1.227978 -3.472285 2.974721 ESP Fit Center 4981 is at -1.131811 -3.878045 2.974721 ESP Fit Center 4982 is at -0.944662 -4.250689 2.974721 ESP Fit Center 4983 is at -0.676619 -4.570130 2.974721 ESP Fit Center 4984 is at -0.342134 -4.819145 2.974721 ESP Fit Center 4985 is at 0.040762 -4.984310 2.974721 ESP Fit Center 4986 is at 0.451426 -5.056721 2.974721 ESP Fit Center 4987 is at 0.867721 -5.032475 2.974721 ESP Fit Center 4988 is at 1.267202 -4.912878 2.974721 ESP Fit Center 4989 is at 1.628334 -4.704378 2.974721 ESP Fit Center 4990 is at 1.931649 -4.418215 2.974721 ESP Fit Center 4991 is at -1.396119 -3.678690 2.601285 ESP Fit Center 4992 is at -1.267200 -4.075461 2.601285 ESP Fit Center 4993 is at -1.058605 -4.436758 2.601285 ESP Fit Center 4994 is at -0.779451 -4.746790 2.601285 ESP Fit Center 4995 is at -0.441937 -4.992008 2.601285 ESP Fit Center 4996 is at -0.060815 -5.161694 2.601285 ESP Fit Center 4997 is at 0.347258 -5.248433 2.601285 ESP Fit Center 4998 is at 0.764448 -5.248433 2.601285 ESP Fit Center 4999 is at 1.172521 -5.161694 2.601285 ESP Fit Center 5000 is at 1.553643 -4.992008 2.601285 ESP Fit Center 5001 is at 1.891156 -4.746790 2.601285 ESP Fit Center 5002 is at -1.401382 -4.074499 2.196084 ESP Fit Center 5003 is at -1.205612 -4.440759 2.196084 ESP Fit Center 5004 is at -0.942150 -4.761788 2.196084 ESP Fit Center 5005 is at -0.621121 -5.025250 2.196084 ESP Fit Center 5006 is at -0.254860 -5.221021 2.196084 ESP Fit Center 5007 is at 0.142555 -5.341575 2.196084 ESP Fit Center 5008 is at 0.555853 -5.382281 2.196084 ESP Fit Center 5009 is at 0.969151 -5.341575 2.196084 ESP Fit Center 5010 is at 1.366566 -5.221021 2.196084 ESP Fit Center 5011 is at 1.732826 -5.025250 2.196084 ESP Fit Center 5012 is at -1.364032 -4.253555 1.774689 ESP Fit Center 5013 is at -1.142022 -4.599009 1.774689 ESP Fit Center 5014 is at -0.858646 -4.896204 1.774689 ESP Fit Center 5015 is at -0.524147 -5.134400 1.774689 ESP Fit Center 5016 is at -0.150614 -5.304987 1.774689 ESP Fit Center 5017 is at 0.248453 -5.401800 1.774689 ESP Fit Center 5018 is at 0.658630 -5.421339 1.774689 ESP Fit Center 5019 is at 1.065092 -5.362898 1.774689 ESP Fit Center 5020 is at 1.453149 -5.228590 1.774689 ESP Fit Center 5021 is at -1.205612 -4.440759 1.353294 ESP Fit Center 5022 is at -0.942150 -4.761788 1.353294 ESP Fit Center 5023 is at -0.621121 -5.025250 1.353294 ESP Fit Center 5024 is at -0.254860 -5.221021 1.353294 ESP Fit Center 5025 is at 0.142555 -5.341575 1.353294 ESP Fit Center 5026 is at 0.555853 -5.382281 1.353294 ESP Fit Center 5027 is at 0.969151 -5.341575 1.353294 ESP Fit Center 5028 is at 1.366566 -5.221021 1.353294 ESP Fit Center 5029 is at -0.779451 -4.746790 0.948093 ESP Fit Center 5030 is at -0.441937 -4.992008 0.948093 ESP Fit Center 5031 is at -0.060815 -5.161694 0.948093 ESP Fit Center 5032 is at 0.347258 -5.248433 0.948093 ESP Fit Center 5033 is at 0.764448 -5.248433 0.948093 ESP Fit Center 5034 is at 1.061643 -1.575953 3.770704 ESP Fit Center 5035 is at 1.483038 -1.575953 3.729200 ESP Fit Center 5036 is at 1.272340 -1.211014 3.729200 ESP Fit Center 5037 is at 0.850945 -1.211014 3.729200 ESP Fit Center 5038 is at 0.640248 -1.575953 3.729200 ESP Fit Center 5039 is at 1.888239 -1.575953 3.606284 ESP Fit Center 5040 is at 1.777496 -1.162655 3.606284 ESP Fit Center 5041 is at 1.474941 -0.860100 3.606284 ESP Fit Center 5042 is at 1.061643 -0.749357 3.606284 ESP Fit Center 5043 is at 0.648344 -0.860100 3.606284 ESP Fit Center 5044 is at 0.345789 -1.162655 3.606284 ESP Fit Center 5045 is at 0.235046 -1.575953 3.606284 ESP Fit Center 5046 is at 2.261674 -1.575953 3.406678 ESP Fit Center 5047 is at 2.189304 -1.165518 3.406678 ESP Fit Center 5048 is at 1.980920 -0.804587 3.406678 ESP Fit Center 5049 is at 1.661658 -0.536695 3.406678 ESP Fit Center 5050 is at 1.270026 -0.394152 3.406678 ESP Fit Center 5051 is at 0.853259 -0.394152 3.406678 ESP Fit Center 5052 is at 0.461627 -0.536695 3.406678 ESP Fit Center 5053 is at 0.142365 -0.804587 3.406678 ESP Fit Center 5054 is at -0.066018 -1.165518 3.406678 ESP Fit Center 5055 is at -0.138389 -1.575953 3.406678 ESP Fit Center 5056 is at 2.588993 -1.575953 3.138055 ESP Fit Center 5057 is at 1.372391 -0.080548 3.138055 ESP Fit Center 5058 is at 0.957413 -0.052163 3.138055 ESP Fit Center 5059 is at 0.550164 -0.136790 3.138055 ESP Fit Center 5060 is at 0.180850 -0.328153 3.138055 ESP Fit Center 5061 is at -0.123141 -0.612060 3.138055 ESP Fit Center 5062 is at -0.339261 -0.967455 3.138055 ESP Fit Center 5063 is at -0.451482 -1.367979 3.138055 ESP Fit Center 5064 is at 1.373510 0.192737 2.810736 ESP Fit Center 5065 is at 0.957216 0.216983 2.810736 ESP Fit Center 5066 is at 0.546551 0.144572 2.810736 ESP Fit Center 5067 is at 0.163655 -0.020593 2.810736 ESP Fit Center 5068 is at -0.170830 -0.269608 2.810736 ESP Fit Center 5069 is at -0.438872 -0.589049 2.810736 ESP Fit Center 5070 is at -0.626021 -0.961693 2.810736 ESP Fit Center 5071 is at 3.232373 -2.846415 2.705201 ESP Fit Center 5072 is at 2.951619 -3.617780 2.705201 ESP Fit Center 5073 is at 3.160002 -3.256850 2.705201 ESP Fit Center 5074 is at 3.559692 -2.846415 2.436577 ESP Fit Center 5075 is at 3.503054 -2.434340 2.436577 ESP Fit Center 5076 is at 3.337339 -2.052828 2.436577 ESP Fit Center 5077 is at 2.735022 -4.202527 2.436577 ESP Fit Center 5078 is at 3.074839 -3.962657 2.436577 ESP Fit Center 5079 is at 3.337339 -3.640002 2.436577 ESP Fit Center 5080 is at 3.503054 -3.258489 2.436577 ESP Fit Center 5081 is at 3.828316 -2.846415 2.109258 ESP Fit Center 5082 is at 3.779905 -2.432234 2.109258 ESP Fit Center 5083 is at 2.743690 -4.495507 2.109258 ESP Fit Center 5084 is at 3.104823 -4.287007 2.109258 ESP Fit Center 5085 is at 3.408137 -4.000845 2.109258 ESP Fit Center 5086 is at 3.637283 -3.652446 2.109258 ESP Fit Center 5087 is at 3.779905 -3.260595 2.109258 ESP Fit Center 5088 is at 4.027921 -2.846415 1.735823 ESP Fit Center 5089 is at 3.984313 -2.431510 1.735823 ESP Fit Center 5090 is at 2.649009 -4.744324 1.735823 ESP Fit Center 5091 is at 3.030131 -4.574637 1.735823 ESP Fit Center 5092 is at 3.367645 -4.329419 1.735823 ESP Fit Center 5093 is at 3.646799 -4.019387 1.735823 ESP Fit Center 5094 is at 3.855394 -3.658090 1.735823 ESP Fit Center 5095 is at 3.984313 -3.261319 1.735823 ESP Fit Center 5096 is at 4.150837 -2.846415 1.330622 ESP Fit Center 5097 is at 4.110131 -2.433117 1.330622 ESP Fit Center 5098 is at 2.445639 -4.924205 1.330622 ESP Fit Center 5099 is at 2.843055 -4.803650 1.330622 ESP Fit Center 5100 is at 3.209315 -4.607880 1.330622 ESP Fit Center 5101 is at 3.530344 -4.344418 1.330622 ESP Fit Center 5102 is at 3.793806 -4.023388 1.330622 ESP Fit Center 5103 is at 3.989577 -3.657128 1.330622 ESP Fit Center 5104 is at 4.110131 -3.259713 1.330622 ESP Fit Center 5105 is at 4.192341 -2.846415 0.909227 ESP Fit Center 5106 is at 4.153307 -2.437632 0.909227 ESP Fit Center 5107 is at 2.135118 -5.003968 0.909227 ESP Fit Center 5108 is at 2.541581 -4.945528 0.909227 ESP Fit Center 5109 is at 2.929638 -4.811220 0.909227 ESP Fit Center 5110 is at 3.285264 -4.605899 0.909227 ESP Fit Center 5111 is at 3.595607 -4.336985 0.909227 ESP Fit Center 5112 is at 3.849449 -4.014199 0.909227 ESP Fit Center 5113 is at 4.037616 -3.649206 0.909227 ESP Fit Center 5114 is at 4.153307 -3.255197 0.909227 ESP Fit Center 5115 is at 4.150837 -2.846415 0.487832 ESP Fit Center 5116 is at 2.032341 -4.964911 0.487832 ESP Fit Center 5117 is at 2.445639 -4.924205 0.487832 ESP Fit Center 5118 is at 2.843055 -4.803650 0.487832 ESP Fit Center 5119 is at 3.209315 -4.607880 0.487832 ESP Fit Center 5120 is at 3.530344 -4.344418 0.487832 ESP Fit Center 5121 is at 3.793806 -4.023388 0.487832 ESP Fit Center 5122 is at 3.989577 -3.657128 0.487832 ESP Fit Center 5123 is at 4.110131 -3.259713 0.487832 ESP Fit Center 5124 is at 4.027921 -2.846415 0.082631 ESP Fit Center 5125 is at 2.240936 -4.831062 0.082631 ESP Fit Center 5126 is at 2.649009 -4.744324 0.082631 ESP Fit Center 5127 is at 3.030131 -4.574637 0.082631 ESP Fit Center 5128 is at 3.367645 -4.329419 0.082631 ESP Fit Center 5129 is at 3.646799 -4.019387 0.082631 ESP Fit Center 5130 is at 3.855394 -3.658090 0.082631 ESP Fit Center 5131 is at 3.984313 -3.261319 0.082631 ESP Fit Center 5132 is at 2.344209 -4.615104 -0.290805 ESP Fit Center 5133 is at 2.743690 -4.495507 -0.290805 ESP Fit Center 5134 is at 3.104823 -4.287007 -0.290805 ESP Fit Center 5135 is at 3.408137 -4.000845 -0.290805 ESP Fit Center 5136 is at 3.637283 -3.652446 -0.290805 ESP Fit Center 5137 is at 3.779905 -3.260595 -0.290805 ESP Fit Center 5138 is at 2.343090 -4.341819 -0.618124 ESP Fit Center 5139 is at 2.735022 -4.202527 -0.618124 ESP Fit Center 5140 is at 3.074839 -3.962657 -0.618124 ESP Fit Center 5141 is at 3.337339 -3.640002 -0.618124 ESP Fit Center 5142 is at 3.503054 -3.258489 -0.618124 ESP Fit Center 5143 is at 2.632357 -3.885673 -0.886748 ESP Fit Center 5144 is at 2.951619 -3.617780 -0.886748 ESP Fit Center 5145 is at 3.160002 -3.256850 -0.886748 ESP Fit Center 5146 is at 2.748195 -3.259713 -1.086353 ESP Fit Center 5147 is at -4.236012 0.994168 3.284009 ESP Fit Center 5148 is at -4.459600 1.371870 3.147779 ESP Fit Center 5149 is at -4.674905 0.998950 3.147779 ESP Fit Center 5150 is at -4.655299 1.720394 2.960332 ESP Fit Center 5151 is at -4.912747 1.384881 2.960332 ESP Fit Center 5152 is at -5.074586 0.994168 2.960332 ESP Fit Center 5153 is at -4.616664 2.207404 2.724874 ESP Fit Center 5154 is at -4.941730 1.931290 2.724874 ESP Fit Center 5155 is at -5.199840 1.591753 2.724874 ESP Fit Center 5156 is at -5.378925 1.204667 2.724874 ESP Fit Center 5157 is at -5.470611 0.788133 2.724874 ESP Fit Center 5158 is at -4.890437 2.403159 2.445435 ESP Fit Center 5159 is at -5.202874 2.118335 2.445435 ESP Fit Center 5160 is at -5.457655 1.780951 2.445435 ESP Fit Center 5161 is at -5.646104 1.402495 2.445435 ESP Fit Center 5162 is at -5.761803 0.995856 2.445435 ESP Fit Center 5163 is at -5.800812 0.574881 2.445435 ESP Fit Center 5164 is at -5.250714 2.466033 2.126796 ESP Fit Center 5165 is at -5.538244 2.153693 2.126796 ESP Fit Center 5166 is at -5.770442 1.798287 2.126796 ESP Fit Center 5167 is at -5.940976 1.409509 2.126796 ESP Fit Center 5168 is at -6.045193 0.997965 2.126796 ESP Fit Center 5169 is at -6.080251 0.574881 2.126796 ESP Fit Center 5170 is at -6.045193 0.151796 2.126796 ESP Fit Center 5171 is at -5.259250 2.768639 1.774409 ESP Fit Center 5172 is at -5.566672 2.483393 1.774409 ESP Fit Center 5173 is at -5.828148 2.155513 1.774409 ESP Fit Center 5174 is at -6.037834 1.792325 1.774409 ESP Fit Center 5175 is at -6.191049 1.401941 1.774409 ESP Fit Center 5176 is at -6.284368 0.993082 1.774409 ESP Fit Center 5177 is at -6.315708 0.574881 1.774409 ESP Fit Center 5178 is at -6.284368 0.156680 1.774409 ESP Fit Center 5179 is at -6.191049 -0.252179 1.774409 ESP Fit Center 5180 is at -5.352688 2.933688 1.394304 ESP Fit Center 5181 is at -5.663036 2.654250 1.394304 ESP Fit Center 5182 is at -5.931473 2.334339 1.394304 ESP Fit Center 5183 is at -6.152774 1.980183 1.394304 ESP Fit Center 5184 is at -6.322633 1.598674 1.394304 ESP Fit Center 5185 is at -6.437743 1.197237 1.394304 ESP Fit Center 5186 is at -6.495864 0.783688 1.394304 ESP Fit Center 5187 is at -6.495864 0.366074 1.394304 ESP Fit Center 5188 is at -6.437743 -0.047476 1.394304 ESP Fit Center 5189 is at -6.322633 -0.448912 1.394304 ESP Fit Center 5190 is at -6.152774 -0.830421 1.394304 ESP Fit Center 5191 is at -5.193768 3.212796 0.992983 ESP Fit Center 5192 is at -5.530343 2.964807 0.992983 ESP Fit Center 5193 is at -5.830860 2.674169 0.992983 ESP Fit Center 5194 is at -6.089958 2.346069 0.992983 ESP Fit Center 5195 is at -6.303012 1.986362 0.992983 ESP Fit Center 5196 is at -6.466222 1.601467 0.992983 ESP Fit Center 5197 is at -6.576674 1.198253 0.992983 ESP Fit Center 5198 is at -6.632397 0.783915 0.992983 ESP Fit Center 5199 is at -6.632397 0.365847 0.992983 ESP Fit Center 5200 is at -6.576674 -0.048492 0.992983 ESP Fit Center 5201 is at -6.466222 -0.451706 0.992983 ESP Fit Center 5202 is at -6.303012 -0.836600 0.992983 ESP Fit Center 5203 is at -6.089958 -1.196307 0.992983 ESP Fit Center 5204 is at -5.115926 3.356798 0.577314 ESP Fit Center 5205 is at -5.465299 3.123355 0.577314 ESP Fit Center 5206 is at -5.781212 2.846307 0.577314 ESP Fit Center 5207 is at -6.058260 2.530394 0.577314 ESP Fit Center 5208 is at -6.291703 2.181022 0.577314 ESP Fit Center 5209 is at -6.722067 0.574881 0.577314 ESP Fit Center 5210 is at -6.694586 0.155594 0.577314 ESP Fit Center 5211 is at -6.612611 -0.256519 0.577314 ESP Fit Center 5212 is at -6.477547 -0.654406 0.577314 ESP Fit Center 5213 is at -6.291703 -1.031260 0.577314 ESP Fit Center 5214 is at -6.058260 -1.380632 0.577314 ESP Fit Center 5215 is at -5.781212 -1.696545 0.577314 ESP Fit Center 5216 is at -5.465299 -1.973593 0.577314 ESP Fit Center 5217 is at -5.008410 3.447463 0.154409 ESP Fit Center 5218 is at -5.363444 3.232239 0.154409 ESP Fit Center 5219 is at -5.688041 2.973382 0.154409 ESP Fit Center 5220 is at -6.584726 -0.446070 0.154409 ESP Fit Center 5221 is at -6.428925 -0.830902 0.154409 ESP Fit Center 5222 is at -6.225191 -1.192652 0.154409 ESP Fit Center 5223 is at -5.976871 -1.525379 0.154409 ESP Fit Center 5224 is at -5.688041 -1.823620 0.154409 ESP Fit Center 5225 is at -5.363444 -2.082477 0.154409 ESP Fit Center 5226 is at -5.008410 -2.297701 0.154409 ESP Fit Center 5227 is at -4.628769 -2.465757 0.154409 ESP Fit Center 5228 is at -4.230754 -2.583886 0.154409 ESP Fit Center 5229 is at -3.820900 -2.650147 0.154409 ESP Fit Center 5230 is at -4.739073 3.542642 -0.268495 ESP Fit Center 5231 is at -5.115926 3.356798 -0.268495 ESP Fit Center 5232 is at -6.291703 -1.031260 -0.268495 ESP Fit Center 5233 is at -6.058260 -1.380632 -0.268495 ESP Fit Center 5234 is at -5.781212 -1.696545 -0.268495 ESP Fit Center 5235 is at -5.465299 -1.973593 -0.268495 ESP Fit Center 5236 is at -5.115926 -2.207036 -0.268495 ESP Fit Center 5237 is at -4.739073 -2.392880 -0.268495 ESP Fit Center 5238 is at -4.341185 -2.527945 -0.268495 ESP Fit Center 5239 is at -3.929073 -2.609919 -0.268495 ESP Fit Center 5240 is at -4.437010 3.563969 -0.684164 ESP Fit Center 5241 is at -4.827143 3.413712 -0.684164 ESP Fit Center 5242 is at -6.089958 -1.196307 -0.684164 ESP Fit Center 5243 is at -5.830860 -1.524407 -0.684164 ESP Fit Center 5244 is at -5.530343 -1.815045 -0.684164 ESP Fit Center 5245 is at -5.193768 -2.063035 -0.684164 ESP Fit Center 5246 is at -4.827143 -2.263951 -0.684164 ESP Fit Center 5247 is at -4.437010 -2.414208 -0.684164 ESP Fit Center 5248 is at -4.030330 -2.511124 -0.684164 ESP Fit Center 5249 is at -3.822678 3.551853 -1.085485 ESP Fit Center 5250 is at -4.233947 3.479335 -1.085485 ESP Fit Center 5251 is at -5.663036 -1.504488 -1.085485 ESP Fit Center 5252 is at -5.352688 -1.783927 -1.085485 ESP Fit Center 5253 is at -5.006471 -2.017453 -1.085485 ESP Fit Center 5254 is at -4.631122 -2.200523 -1.085485 ESP Fit Center 5255 is at -4.233947 -2.329573 -1.085485 ESP Fit Center 5256 is at -1.760322 2.768639 -1.465591 ESP Fit Center 5257 is at -2.106825 3.004881 -1.465591 ESP Fit Center 5258 is at -2.484667 3.186840 -1.465591 ESP Fit Center 5259 is at -2.885409 3.310453 -1.465591 ESP Fit Center 5260 is at -3.300099 3.372957 -1.465591 ESP Fit Center 5261 is at -3.719473 3.372957 -1.465591 ESP Fit Center 5262 is at -4.134162 3.310453 -1.465591 ESP Fit Center 5263 is at -5.259250 -1.618878 -1.465591 ESP Fit Center 5264 is at -4.912747 -1.855119 -1.465591 ESP Fit Center 5265 is at -4.534904 -2.037079 -1.465591 ESP Fit Center 5266 is at -4.134162 -2.160691 -1.465591 ESP Fit Center 5267 is at -1.768857 2.466033 -1.817978 ESP Fit Center 5268 is at -2.103875 2.726788 -1.817978 ESP Fit Center 5269 is at -2.477242 2.928844 -1.817978 ESP Fit Center 5270 is at -2.878774 3.066690 -1.817978 ESP Fit Center 5271 is at -3.297518 3.136566 -1.817978 ESP Fit Center 5272 is at -3.722053 3.136566 -1.817978 ESP Fit Center 5273 is at -4.915697 -1.577026 -1.817978 ESP Fit Center 5274 is at -4.542330 -1.779082 -1.817978 ESP Fit Center 5275 is at -4.140798 -1.916928 -1.817978 ESP Fit Center 5276 is at -2.129134 2.403159 -2.136617 ESP Fit Center 5277 is at -2.488588 2.625723 -2.136617 ESP Fit Center 5278 is at -2.882817 2.778448 -2.136617 ESP Fit Center 5279 is at -3.298397 2.856134 -2.136617 ESP Fit Center 5280 is at -3.721175 2.856134 -2.136617 ESP Fit Center 5281 is at -4.890437 -1.253397 -2.136617 ESP Fit Center 5282 is at -4.530984 -1.475961 -2.136617 ESP Fit Center 5283 is at -4.136755 -1.628687 -2.136617 ESP Fit Center 5284 is at -3.721175 -1.706372 -2.136617 ESP Fit Center 5285 is at -2.232889 2.078159 -2.416055 ESP Fit Center 5286 is at -2.585903 2.317509 -2.416055 ESP Fit Center 5287 is at -2.982116 2.475374 -2.416055 ESP Fit Center 5288 is at -3.403003 2.544375 -2.416055 ESP Fit Center 5289 is at -4.616664 -1.057642 -2.416055 ESP Fit Center 5290 is at -4.239841 -1.257421 -2.416055 ESP Fit Center 5291 is at -3.828882 -1.371523 -2.416055 ESP Fit Center 5292 is at -3.403003 -1.394613 -2.416055 ESP Fit Center 5293 is at -2.699786 1.977842 -2.651513 ESP Fit Center 5294 is at -3.090499 2.139681 -2.651513 ESP Fit Center 5295 is at -3.509786 2.194881 -2.651513 ESP Fit Center 5296 is at -4.319786 -0.828080 -2.651513 ESP Fit Center 5297 is at -3.929073 -0.989919 -2.651513 ESP Fit Center 5298 is at -3.509786 -1.045119 -2.651513 ESP Fit Center 5299 is at -2.889839 1.648661 -2.838960 ESP Fit Center 5300 is at -3.294480 1.795938 -2.838960 ESP Fit Center 5301 is at -4.129733 -0.498899 -2.838960 ESP Fit Center 5302 is at -3.725091 -0.646177 -2.838960 ESP Fit Center 5303 is at -3.090499 1.301107 -2.975190 ESP Fit Center 5304 is at -3.509786 -0.263693 -2.975190 ESP Fit Center 5305 is at -3.298333 0.941127 -3.057872 ESP Fit Center 5306 is at -3.721238 0.208635 -3.057872 ESP Fit Center 5307 is at -3.298333 0.208635 -3.057872 ESP Fit Center 5308 is at -3.509786 0.574881 -3.085591 ESP Fit Center 5309 is at -6.450714 1.896171 0.602933 ESP Fit Center 5310 is at -6.619049 1.503903 0.602933 ESP Fit Center 5311 is at -6.704975 1.085780 0.602933 ESP Fit Center 5312 is at -5.996869 2.713972 0.236896 ESP Fit Center 5313 is at -6.311587 2.427069 0.236896 ESP Fit Center 5314 is at -6.568227 2.087222 0.236896 ESP Fit Center 5315 is at -6.758052 1.706004 0.236896 ESP Fit Center 5316 is at -6.874595 1.296397 0.236896 ESP Fit Center 5317 is at -6.913889 0.872349 0.236896 ESP Fit Center 5318 is at -6.874595 0.448301 0.236896 ESP Fit Center 5319 is at -6.758052 0.038694 0.236896 ESP Fit Center 5320 is at -5.441657 3.167913 -0.156753 ESP Fit Center 5321 is at -5.827584 2.987953 -0.156753 ESP Fit Center 5322 is at -6.176399 2.743710 -0.156753 ESP Fit Center 5323 is at -6.477501 2.442608 -0.156753 ESP Fit Center 5324 is at -6.721744 2.093793 -0.156753 ESP Fit Center 5325 is at -6.901704 1.707866 -0.156753 ESP Fit Center 5326 is at -7.011916 1.296552 -0.156753 ESP Fit Center 5327 is at -7.049029 0.872349 -0.156753 ESP Fit Center 5328 is at -7.011916 0.448146 -0.156753 ESP Fit Center 5329 is at -6.901704 0.036832 -0.156753 ESP Fit Center 5330 is at -6.721744 -0.349095 -0.156753 ESP Fit Center 5331 is at -6.477501 -0.697910 -0.156753 ESP Fit Center 5332 is at -5.341533 3.273659 -0.567276 ESP Fit Center 5333 is at -5.736778 3.114837 -0.567276 ESP Fit Center 5334 is at -6.099497 2.891502 -0.567276 ESP Fit Center 5335 is at -6.419255 2.610079 -0.567276 ESP Fit Center 5336 is at -6.686853 2.278666 -0.567276 ESP Fit Center 5337 is at -6.894593 1.906795 -0.567276 ESP Fit Center 5338 is at -7.036498 1.505165 -0.567276 ESP Fit Center 5339 is at -7.108486 1.085330 -0.567276 ESP Fit Center 5340 is at -7.108486 0.659368 -0.567276 ESP Fit Center 5341 is at -7.036498 0.239533 -0.567276 ESP Fit Center 5342 is at -6.894593 -0.162097 -0.567276 ESP Fit Center 5343 is at -6.686853 -0.533968 -0.567276 ESP Fit Center 5344 is at -6.419255 -0.865381 -0.567276 ESP Fit Center 5345 is at -4.925132 3.363401 -0.983476 ESP Fit Center 5346 is at -5.341533 3.273659 -0.983476 ESP Fit Center 5347 is at -5.736778 3.114837 -0.983476 ESP Fit Center 5348 is at -6.099497 2.891502 -0.983476 ESP Fit Center 5349 is at -6.419255 2.610079 -0.983476 ESP Fit Center 5350 is at -6.686853 2.278666 -0.983476 ESP Fit Center 5351 is at -6.894593 1.906795 -0.983476 ESP Fit Center 5352 is at -7.036498 1.505165 -0.983476 ESP Fit Center 5353 is at -7.108486 1.085330 -0.983476 ESP Fit Center 5354 is at -7.108486 0.659368 -0.983476 ESP Fit Center 5355 is at -7.036498 0.239533 -0.983476 ESP Fit Center 5356 is at -6.894593 -0.162097 -0.983476 ESP Fit Center 5357 is at -6.686853 -0.533968 -0.983476 ESP Fit Center 5358 is at -6.419255 -0.865381 -0.983476 ESP Fit Center 5359 is at -6.099497 -1.146804 -0.983476 ESP Fit Center 5360 is at -4.606140 3.315238 -1.394000 ESP Fit Center 5361 is at -5.030343 3.278125 -1.394000 ESP Fit Center 5362 is at -5.441657 3.167913 -1.394000 ESP Fit Center 5363 is at -5.827584 2.987953 -1.394000 ESP Fit Center 5364 is at -6.176399 2.743710 -1.394000 ESP Fit Center 5365 is at -6.477501 2.442608 -1.394000 ESP Fit Center 5366 is at -6.721744 2.093793 -1.394000 ESP Fit Center 5367 is at -6.901704 1.707866 -1.394000 ESP Fit Center 5368 is at -7.011916 1.296552 -1.394000 ESP Fit Center 5369 is at -7.049029 0.872349 -1.394000 ESP Fit Center 5370 is at -7.011916 0.448146 -1.394000 ESP Fit Center 5371 is at -6.901704 0.036832 -1.394000 ESP Fit Center 5372 is at -6.721744 -0.349095 -1.394000 ESP Fit Center 5373 is at -6.477501 -0.697910 -1.394000 ESP Fit Center 5374 is at -6.176399 -0.999012 -1.394000 ESP Fit Center 5375 is at -5.827584 -1.243255 -1.394000 ESP Fit Center 5376 is at -4.393208 3.170253 -1.787649 ESP Fit Center 5377 is at -4.819072 3.170253 -1.787649 ESP Fit Center 5378 is at -5.237685 3.092001 -1.787649 ESP Fit Center 5379 is at -5.634792 2.938161 -1.787649 ESP Fit Center 5380 is at -5.996869 2.713972 -1.787649 ESP Fit Center 5381 is at -6.311587 2.427069 -1.787649 ESP Fit Center 5382 is at -6.568227 2.087222 -1.787649 ESP Fit Center 5383 is at -6.758052 1.706004 -1.787649 ESP Fit Center 5384 is at -6.874595 1.296397 -1.787649 ESP Fit Center 5385 is at -6.913889 0.872349 -1.787649 ESP Fit Center 5386 is at -6.874595 0.448301 -1.787649 ESP Fit Center 5387 is at -6.758052 0.038694 -1.787649 ESP Fit Center 5388 is at -6.568227 -0.342524 -1.787649 ESP Fit Center 5389 is at -6.311587 -0.682371 -1.787649 ESP Fit Center 5390 is at -5.996869 -0.969274 -1.787649 ESP Fit Center 5391 is at -5.634792 -1.193463 -1.787649 ESP Fit Center 5392 is at -3.873444 2.850687 -2.153686 ESP Fit Center 5393 is at -4.286679 2.957681 -2.153686 ESP Fit Center 5394 is at -4.712992 2.979301 -2.153686 ESP Fit Center 5395 is at -5.134931 2.914662 -2.153686 ESP Fit Center 5396 is at -5.535222 2.766411 -2.153686 ESP Fit Center 5397 is at -5.897475 2.540617 -2.153686 ESP Fit Center 5398 is at -6.206861 2.246523 -2.153686 ESP Fit Center 5399 is at -6.450714 1.896171 -2.153686 ESP Fit Center 5400 is at -6.619049 1.503903 -2.153686 ESP Fit Center 5401 is at -6.704975 1.085780 -2.153686 ESP Fit Center 5402 is at -6.704975 0.658918 -2.153686 ESP Fit Center 5403 is at -6.619049 0.240795 -2.153686 ESP Fit Center 5404 is at -6.450714 -0.151473 -2.153686 ESP Fit Center 5405 is at -6.206861 -0.501825 -2.153686 ESP Fit Center 5406 is at -5.897475 -0.795919 -2.153686 ESP Fit Center 5407 is at -5.535222 -1.021713 -2.153686 ESP Fit Center 5408 is at -5.134931 -1.169964 -2.153686 ESP Fit Center 5409 is at -3.871798 2.574744 -2.482126 ESP Fit Center 5410 is at -4.284192 2.698206 -2.482126 ESP Fit Center 5411 is at -4.713942 2.723236 -2.482126 ESP Fit Center 5412 is at -5.137880 2.648485 -2.482126 ESP Fit Center 5413 is at -5.533152 2.477981 -2.482126 ESP Fit Center 5414 is at 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2.192795 ESP Fit Center 5487 is at -2.250913 3.957076 2.192795 ESP Fit Center 5488 is at -2.664147 4.064070 2.192795 ESP Fit Center 5489 is at -3.090461 4.085690 2.192795 ESP Fit Center 5490 is at -3.512400 4.021051 2.192795 ESP Fit Center 5491 is at -3.912690 3.872800 2.192795 ESP Fit Center 5492 is at -4.274944 3.647006 2.192795 ESP Fit Center 5493 is at -4.584330 3.352912 2.192795 ESP Fit Center 5494 is at -4.828182 3.002560 2.192795 ESP Fit Center 5495 is at -4.996517 2.610293 2.192795 ESP Fit Center 5496 is at -1.021521 3.193611 1.826758 ESP Fit Center 5497 is at -1.278161 3.533459 1.826758 ESP Fit Center 5498 is at -1.592879 3.820362 1.826758 ESP Fit Center 5499 is at -1.954956 4.044550 1.826758 ESP Fit Center 5500 is at -2.352063 4.198390 1.826758 ESP Fit Center 5501 is at -2.770676 4.276643 1.826758 ESP Fit Center 5502 is at -3.196541 4.276643 1.826758 ESP Fit Center 5503 is at -3.615154 4.198390 1.826758 ESP Fit Center 5504 is at -4.012261 4.044550 1.826758 ESP Fit Center 5505 is at -4.374338 3.820362 1.826758 ESP Fit Center 5506 is at -4.689055 3.533459 1.826758 ESP Fit Center 5507 is at -4.945696 3.193611 1.826758 ESP Fit Center 5508 is at -0.577833 2.402941 1.433109 ESP Fit Center 5509 is at -0.688044 2.814255 1.433109 ESP Fit Center 5510 is at -0.868005 3.200183 1.433109 ESP Fit Center 5511 is at -1.112247 3.548997 1.433109 ESP Fit Center 5512 is at -1.413350 3.850100 1.433109 ESP Fit Center 5513 is at -1.762164 4.094342 1.433109 ESP Fit Center 5514 is at -2.148091 4.274303 1.433109 ESP Fit Center 5515 is at -2.559405 4.384514 1.433109 ESP Fit Center 5516 is at -2.983608 4.421627 1.433109 ESP Fit Center 5517 is at -3.407812 4.384514 1.433109 ESP Fit Center 5518 is at -3.819126 4.274303 1.433109 ESP Fit Center 5519 is at -4.205053 4.094342 1.433109 ESP Fit Center 5520 is at -4.553867 3.850100 1.433109 ESP Fit Center 5521 is at -4.854970 3.548997 1.433109 ESP Fit Center 5522 is at -5.099212 3.200183 1.433109 ESP Fit Center 5523 is at -0.508340 2.403166 1.022585 ESP Fit Center 5524 is at -0.615673 2.815383 1.022585 ESP Fit Center 5525 is at -0.791127 3.203532 1.022585 ESP Fit Center 5526 is at -1.029655 3.556445 1.022585 ESP Fit Center 5527 is at -1.324395 3.863971 1.022585 ESP Fit Center 5528 is at -1.666867 4.117262 1.022585 ESP Fit Center 5529 is at -2.047219 4.309032 1.022585 ESP Fit Center 5530 is at -2.454510 4.433764 1.022585 ESP Fit Center 5531 is at -2.877022 4.487868 1.022585 ESP Fit Center 5532 is at -3.302600 4.469790 1.022585 ESP Fit Center 5533 is at -3.719001 4.380049 1.022585 ESP Fit Center 5534 is at -4.114247 4.221226 1.022585 ESP Fit Center 5535 is at -4.476966 3.997891 1.022585 ESP Fit Center 5536 is at -4.796724 3.716469 1.022585 ESP Fit Center 5537 is at -5.064322 3.385055 1.022585 ESP Fit Center 5538 is at -0.791127 3.203532 0.606385 ESP Fit Center 5539 is at -1.029655 3.556445 0.606385 ESP Fit Center 5540 is at -1.324395 3.863971 0.606385 ESP Fit Center 5541 is at -1.666867 4.117262 0.606385 ESP Fit Center 5542 is at -2.047219 4.309032 0.606385 ESP Fit Center 5543 is at -2.454510 4.433764 0.606385 ESP Fit Center 5544 is at -2.877022 4.487868 0.606385 ESP Fit Center 5545 is at -3.302600 4.469790 0.606385 ESP Fit Center 5546 is at -3.719001 4.380049 0.606385 ESP Fit Center 5547 is at -4.114247 4.221226 0.606385 ESP Fit Center 5548 is at -4.476966 3.997891 0.606385 ESP Fit Center 5549 is at -4.796724 3.716469 0.606385 ESP Fit Center 5550 is at -5.064322 3.385055 0.606385 ESP Fit Center 5551 is at -0.868005 3.200183 0.195862 ESP Fit Center 5552 is at -1.112247 3.548997 0.195862 ESP Fit Center 5553 is at -1.413350 3.850100 0.195862 ESP Fit Center 5554 is at -1.762164 4.094342 0.195862 ESP Fit Center 5555 is at -2.148091 4.274303 0.195862 ESP Fit Center 5556 is at -2.559405 4.384514 0.195862 ESP Fit Center 5557 is at -2.983608 4.421627 0.195862 ESP Fit Center 5558 is at -3.407812 4.384514 0.195862 ESP Fit Center 5559 is at -3.819126 4.274303 0.195862 ESP Fit Center 5560 is at -4.205053 4.094342 0.195862 ESP Fit Center 5561 is at -4.553867 3.850100 0.195862 ESP Fit Center 5562 is at -4.854970 3.548997 0.195862 ESP Fit Center 5563 is at -1.278161 3.533459 -0.197787 ESP Fit Center 5564 is at -1.592879 3.820362 -0.197787 ESP Fit Center 5565 is at -1.954956 4.044550 -0.197787 ESP Fit Center 5566 is at -2.352063 4.198390 -0.197787 ESP Fit Center 5567 is at -2.770676 4.276643 -0.197787 ESP Fit Center 5568 is at -3.196541 4.276643 -0.197787 ESP Fit Center 5569 is at -3.615154 4.198390 -0.197787 ESP Fit Center 5570 is at -4.012261 4.044550 -0.197787 ESP Fit Center 5571 is at -4.374338 3.820362 -0.197787 ESP Fit Center 5572 is at -1.252077 3.183920 -0.563824 ESP Fit Center 5573 is at -1.530123 3.507804 -0.563824 ESP Fit Center 5574 is at -1.867674 3.769089 -0.563824 ESP Fit Center 5575 is at -2.250913 3.957076 -0.563824 ESP Fit Center 5576 is at -2.664147 4.064070 -0.563824 ESP Fit Center 5577 is at -3.090461 4.085690 -0.563824 ESP Fit Center 5578 is at -3.512400 4.021051 -0.563824 ESP Fit Center 5579 is at -3.912690 3.872800 -0.563824 ESP Fit Center 5580 is at -4.274944 3.647006 -0.563824 ESP Fit Center 5581 is at -1.563343 3.170482 -0.892264 ESP Fit Center 5582 is at -1.876462 3.465894 -0.892264 ESP Fit Center 5583 is at -2.249267 3.681133 -0.892264 ESP Fit Center 5584 is at -2.661660 3.804596 -0.892264 ESP Fit Center 5585 is at -3.091410 3.829626 -0.892264 ESP Fit Center 5586 is at -3.515349 3.754874 -0.892264 ESP Fit Center 5587 is at -1.927142 3.109938 -1.174149 ESP Fit Center 5588 is at -2.271512 3.353021 -1.174149 ESP Fit Center 5589 is at -2.668696 3.494180 -1.174149 ESP Fit Center 5590 is at -3.089235 3.522946 -1.174149 ESP Fit Center 5591 is at -3.609966 -0.390704 3.792691 ESP Fit Center 5592 is at -3.195188 -0.390704 3.758321 ESP Fit Center 5593 is at -3.402577 -0.031496 3.758321 ESP Fit Center 5594 is at -3.817356 -0.031496 3.758321 ESP Fit Center 5595 is at -4.024745 -0.390704 3.758321 ESP Fit Center 5596 is at -3.817356 -0.749913 3.758321 ESP Fit Center 5597 is at -3.402577 -0.749913 3.758321 ESP Fit Center 5598 is at -2.791724 -0.390704 3.656150 ESP Fit Center 5599 is at -2.901347 0.018417 3.656150 ESP Fit Center 5600 is at -3.200845 0.317915 3.656150 ESP Fit Center 5601 is at -3.609966 0.427538 3.656150 ESP Fit Center 5602 is at -4.019088 0.317915 3.656150 ESP Fit Center 5603 is at -4.318585 0.018417 3.656150 ESP Fit Center 5604 is at -4.428209 -0.390704 3.656150 ESP Fit Center 5605 is at -4.318585 -0.799826 3.656150 ESP Fit Center 5606 is at -4.019088 -1.099323 3.656150 ESP Fit Center 5607 is at -3.609966 -1.208947 3.656150 ESP Fit Center 5608 is at -3.200845 -1.099323 3.656150 ESP Fit Center 5609 is at -2.901347 -0.799826 3.656150 ESP Fit Center 5610 is at -2.410579 -0.390704 3.488965 ESP Fit Center 5611 is at -2.482911 0.019510 3.488965 ESP Fit Center 5612 is at -2.691182 0.380247 3.488965 ESP Fit Center 5613 is at -3.010273 0.647996 3.488965 ESP Fit Center 5614 is at -3.401695 0.790462 3.488965 ESP Fit Center 5615 is at -3.818238 0.790462 3.488965 ESP Fit Center 5616 is at -4.209660 0.647996 3.488965 ESP Fit Center 5617 is at -4.528750 0.380247 3.488965 ESP Fit Center 5618 is at -4.737022 0.019510 3.488965 ESP Fit Center 5619 is at -4.809354 -0.390704 3.488965 ESP Fit Center 5620 is at -4.737022 -0.800919 3.488965 ESP Fit Center 5621 is at -4.528750 -1.161656 3.488965 ESP Fit Center 5622 is at -4.209660 -1.429404 3.488965 ESP Fit Center 5623 is at -3.818238 -1.571870 3.488965 ESP Fit Center 5624 is at -3.401695 -1.571870 3.488965 ESP Fit Center 5625 is at -3.010273 -1.429404 3.488965 ESP Fit Center 5626 is at -2.691182 -1.161656 3.488965 ESP Fit Center 5627 is at -2.482911 -0.800919 3.488965 ESP Fit Center 5628 is at -2.062150 -0.390704 3.261325 ESP Fit Center 5629 is at -2.119548 0.026892 3.261325 ESP Fit Center 5630 is at -4.502561 0.873815 3.261325 ESP Fit Center 5631 is at -4.810625 0.586104 3.261325 ESP Fit Center 5632 is at -5.029641 0.225947 3.261325 ESP Fit Center 5633 is at -5.143366 -0.179943 3.261325 ESP Fit Center 5634 is at -5.143366 -0.601465 3.261325 ESP Fit Center 5635 is at -5.029641 -1.007356 3.261325 ESP Fit Center 5636 is at -4.810625 -1.367512 3.261325 ESP Fit Center 5637 is at -4.502561 -1.655223 3.261325 ESP Fit Center 5638 is at -4.128298 -1.849151 3.261325 ESP Fit Center 5639 is at -3.715593 -1.934912 3.261325 ESP Fit Center 5640 is at -3.295054 -1.906146 3.261325 ESP Fit Center 5641 is at -2.897870 -1.764987 3.261325 ESP Fit Center 5642 is at -2.553500 -1.521904 3.261325 ESP Fit Center 5643 is at -2.287482 -1.194925 3.261325 ESP Fit Center 5644 is at -2.119548 -0.808300 3.261325 ESP Fit Center 5645 is at -1.755942 -0.390704 2.979440 ESP Fit Center 5646 is at -1.805918 0.036863 2.979440 ESP Fit Center 5647 is at -5.158981 0.628099 2.979440 ESP Fit Center 5648 is at -5.352179 0.243409 2.979440 ESP Fit Center 5649 is at -5.451454 -0.175465 2.979440 ESP Fit Center 5650 is at -5.451454 -0.605943 2.979440 ESP Fit Center 5651 is at -5.352179 -1.024818 2.979440 ESP Fit Center 5652 is at -5.158981 -1.409507 2.979440 ESP Fit Center 5653 is at -4.882275 -1.739273 2.979440 ESP Fit Center 5654 is at -4.536978 -1.996336 2.979440 ESP Fit Center 5655 is at -4.141706 -2.166840 2.979440 ESP Fit Center 5656 is at -3.717768 -2.241592 2.979440 ESP Fit Center 5657 is at -3.288018 -2.216562 2.979440 ESP Fit Center 5658 is at -2.875625 -2.093099 2.979440 ESP Fit Center 5659 is at -2.502820 -1.877860 2.979440 ESP Fit Center 5660 is at -2.189701 -1.582448 2.979440 ESP Fit Center 5661 is at -1.953150 -1.222789 2.979440 ESP Fit Center 5662 is at -1.805918 -0.818272 2.979440 ESP Fit Center 5663 is at -5.622875 0.240850 2.651000 ESP Fit Center 5664 is at -5.708802 -0.177273 2.651000 ESP Fit Center 5665 is at -5.708802 -0.604135 2.651000 ESP Fit Center 5666 is at -5.622875 -1.022258 2.651000 ESP Fit Center 5667 is at -5.454540 -1.414526 2.651000 ESP Fit Center 5668 is at -5.210688 -1.764878 2.651000 ESP Fit Center 5669 is at -4.901302 -2.058972 2.651000 ESP Fit Center 5670 is at -4.539048 -2.284766 2.651000 ESP Fit Center 5671 is at -4.138758 -2.433017 2.651000 ESP Fit Center 5672 is at -3.716819 -2.497656 2.651000 ESP Fit Center 5673 is at -3.290505 -2.476036 2.651000 ESP Fit Center 5674 is at -1.543492 -0.815376 2.651000 ESP Fit Center 5675 is at -5.917715 -0.390704 2.284963 ESP Fit Center 5676 is at -5.878421 -0.814752 2.284963 ESP Fit Center 5677 is at -5.761878 -1.224359 2.284963 ESP Fit Center 5678 is at -5.572054 -1.605577 2.284963 ESP Fit Center 5679 is at -5.315413 -1.945424 2.284963 ESP Fit Center 5680 is at -5.000696 -2.232327 2.284963 ESP Fit Center 5681 is at -4.638618 -2.456516 2.284963 ESP Fit Center 5682 is at -4.241512 -2.610356 2.284963 ESP Fit Center 5683 is at -3.822899 -2.688609 2.284963 ESP Fit Center 5684 is at -3.397034 -2.688609 2.284963 ESP Fit Center 5685 is at -6.015742 -0.814907 1.891314 ESP Fit Center 5686 is at -5.905531 -1.226221 1.891314 ESP Fit Center 5687 is at -5.725570 -1.612149 1.891314 ESP Fit Center 5688 is at -5.481328 -1.960963 1.891314 ESP Fit Center 5689 is at -5.180225 -2.262065 1.891314 ESP Fit Center 5690 is at -4.831411 -2.506308 1.891314 ESP Fit Center 5691 is at -4.445483 -2.686269 1.891314 ESP Fit Center 5692 is at -4.034169 -2.796480 1.891314 ESP Fit Center 5693 is at -3.609966 -2.833593 1.891314 ESP Fit Center 5694 is at -6.040324 -1.023520 1.480791 ESP Fit Center 5695 is at -5.898419 -1.425150 1.480791 ESP Fit Center 5696 is at -5.690680 -1.797021 1.480791 ESP Fit Center 5697 is at -5.423082 -2.128435 1.480791 ESP Fit Center 5698 is at -5.103324 -2.409857 1.480791 ESP Fit Center 5699 is at -4.740605 -2.633192 1.480791 ESP Fit Center 5700 is at -4.345359 -2.792015 1.480791 ESP Fit Center 5701 is at -3.928958 -2.881756 1.480791 ESP Fit Center 5702 is at -5.898419 -1.425150 1.064591 ESP Fit Center 5703 is at -5.690680 -1.797021 1.064591 ESP Fit Center 5704 is at -5.423082 -2.128435 1.064591 ESP Fit Center 5705 is at -5.103324 -2.409857 1.064591 ESP Fit Center 5706 is at -4.740605 -2.633192 1.064591 ESP Fit Center 5707 is at -4.345359 -2.792015 1.064591 ESP Fit Center 5708 is at -3.928958 -2.881756 1.064591 ESP Fit Center 5709 is at -5.481328 -1.960963 0.654067 ESP Fit Center 5710 is at -5.180225 -2.262065 0.654067 ESP Fit Center 5711 is at -4.831411 -2.506308 0.654067 ESP Fit Center 5712 is at -4.445483 -2.686269 0.654067 ESP Fit Center 5713 is at -4.034169 -2.796480 0.654067 ESP Fit Center 5714 is at -4.241512 -2.610356 0.260418 ESP Fit Center 5715 is at -3.822899 -2.688609 0.260418 ESP Fit Center 5716 is at -2.651663 1.782839 3.839512 ESP Fit Center 5717 is at -2.230268 1.782839 3.798008 ESP Fit Center 5718 is at -2.440965 2.147778 3.798008 ESP Fit Center 5719 is at -2.862361 2.147778 3.798008 ESP Fit Center 5720 is at -3.073058 1.782839 3.798008 ESP Fit Center 5721 is at -2.862361 1.417900 3.798008 ESP Fit Center 5722 is at -2.440965 1.417900 3.798008 ESP Fit Center 5723 is at -1.825067 1.782839 3.675092 ESP Fit Center 5724 is at -1.935810 2.196137 3.675092 ESP Fit Center 5725 is at -2.238365 2.498692 3.675092 ESP Fit Center 5726 is at -2.651663 2.609435 3.675092 ESP Fit Center 5727 is at -3.064961 2.498692 3.675092 ESP Fit Center 5728 is at -3.367516 2.196137 3.675092 ESP Fit Center 5729 is at -3.478259 1.782839 3.675092 ESP Fit Center 5730 is at -3.367516 1.369541 3.675092 ESP Fit Center 5731 is at -3.064961 1.066986 3.675092 ESP Fit Center 5732 is at -2.651663 0.956243 3.675092 ESP Fit Center 5733 is at -2.238365 1.066986 3.675092 ESP Fit Center 5734 is at -1.935810 1.369541 3.675092 ESP Fit Center 5735 is at -1.451631 1.782839 3.475486 ESP Fit Center 5736 is at -1.524002 2.193274 3.475486 ESP Fit Center 5737 is at -1.732385 2.554204 3.475486 ESP Fit Center 5738 is at -2.051647 2.822097 3.475486 ESP Fit Center 5739 is at -2.443280 2.964639 3.475486 ESP Fit Center 5740 is at -2.860046 2.964639 3.475486 ESP Fit Center 5741 is at -3.251679 2.822097 3.475486 ESP Fit Center 5742 is at -3.570941 2.554204 3.475486 ESP Fit Center 5743 is at -3.779324 2.193274 3.475486 ESP Fit Center 5744 is at -3.851695 1.782839 3.475486 ESP Fit Center 5745 is at -3.779324 1.372404 3.475486 ESP Fit Center 5746 is at -3.570941 1.011473 3.475486 ESP Fit Center 5747 is at -2.860046 0.601038 3.475486 ESP Fit Center 5748 is at -2.443280 0.601038 3.475486 ESP Fit Center 5749 is at -2.051647 0.743581 3.475486 ESP Fit Center 5750 is at -1.732385 1.011473 3.475486 ESP Fit Center 5751 is at -1.524002 1.372404 3.475486 ESP Fit Center 5752 is at -1.124312 1.782839 3.206862 ESP Fit Center 5753 is at -1.180951 2.194913 3.206862 ESP Fit Center 5754 is at -1.346665 2.576426 3.206862 ESP Fit Center 5755 is at -1.609165 2.899082 3.206862 ESP Fit Center 5756 is at -1.948982 3.138951 3.206862 ESP Fit Center 5757 is at -2.340914 3.278244 3.206862 ESP Fit Center 5758 is at -2.755893 3.306629 3.206862 ESP Fit Center 5759 is at -3.163142 3.222002 3.206862 ESP Fit Center 5760 is at -3.532456 3.030638 3.206862 ESP Fit Center 5761 is at -3.836446 2.746731 3.206862 ESP Fit Center 5762 is at -4.052566 2.391337 3.206862 ESP Fit Center 5763 is at -4.164788 1.990813 3.206862 ESP Fit Center 5764 is at -4.164788 1.574865 3.206862 ESP Fit Center 5765 is at -1.948982 0.426727 3.206862 ESP Fit Center 5766 is at -1.609165 0.666596 3.206862 ESP Fit Center 5767 is at -1.346665 0.989252 3.206862 ESP Fit Center 5768 is at -1.180951 1.370765 3.206862 ESP Fit Center 5769 is at -0.855689 1.782839 2.879543 ESP Fit Center 5770 is at -0.904099 2.197019 2.879543 ESP Fit Center 5771 is at -1.046722 2.588871 2.879543 ESP Fit Center 5772 is at -1.275867 2.937269 2.879543 ESP Fit Center 5773 is at -1.579181 3.223432 2.879543 ESP Fit Center 5774 is at -1.940314 3.431931 2.879543 ESP Fit Center 5775 is at -2.339795 3.551528 2.879543 ESP Fit Center 5776 is at -2.756090 3.575775 2.879543 ESP Fit Center 5777 is at -3.166754 3.503363 2.879543 ESP Fit Center 5778 is at -3.549650 3.338198 2.879543 ESP Fit Center 5779 is at -1.579181 0.342246 2.879543 ESP Fit Center 5780 is at -1.275867 0.628409 2.879543 ESP Fit Center 5781 is at -1.046722 0.976807 2.879543 ESP Fit Center 5782 is at -0.904099 1.368659 2.879543 ESP Fit Center 5783 is at -0.656083 1.782839 2.506108 ESP Fit Center 5784 is at -0.699691 2.197743 2.506108 ESP Fit Center 5785 is at -0.828610 2.594514 2.506108 ESP Fit Center 5786 is at -1.037205 2.955811 2.506108 ESP Fit Center 5787 is at -1.316359 3.265844 2.506108 ESP Fit Center 5788 is at -1.653873 3.511062 2.506108 ESP Fit Center 5789 is at -2.034995 3.680748 2.506108 ESP Fit Center 5790 is at -2.443068 3.767487 2.506108 ESP Fit Center 5791 is at -0.699691 1.367934 2.506108 ESP Fit Center 5792 is at -0.533167 1.782839 2.100907 ESP Fit Center 5793 is at -0.573873 2.196137 2.100907 ESP Fit Center 5794 is at -0.694428 2.593552 2.100907 ESP Fit Center 5795 is at -0.890198 2.959812 2.100907 ESP Fit Center 5796 is at -1.153660 3.280842 2.100907 ESP Fit Center 5797 is at -1.474690 3.544304 2.100907 ESP Fit Center 5798 is at -0.530697 2.191622 1.679512 ESP Fit Center 5799 is at -0.646388 2.585630 1.679512 ESP Fit Center 5800 is at 2.503824 2.224801 3.502563 ESP Fit Center 5801 is at 2.169206 1.968040 3.502563 ESP Fit Center 5802 is at 1.912445 1.633422 3.502563 ESP Fit Center 5803 is at 3.922970 2.706994 3.293241 ESP Fit Center 5804 is at 3.518444 2.792979 3.293241 ESP Fit Center 5805 is at 3.104881 2.792979 3.293241 ESP Fit Center 5806 is at 2.700355 2.706994 3.293241 ESP Fit Center 5807 is at 2.322546 2.538783 3.293241 ESP Fit Center 5808 is at 1.987967 2.295697 3.293241 ESP Fit Center 5809 is at 1.711239 1.988359 3.293241 ESP Fit Center 5810 is at 1.504457 1.630203 3.293241 ESP Fit Center 5811 is at 1.376659 1.236881 3.293241 ESP Fit Center 5812 is at 1.333430 0.825584 3.293241 ESP Fit Center 5813 is at 1.376659 0.414286 3.293241 ESP Fit Center 5814 is at 4.754440 2.634769 3.043245 ESP Fit Center 5815 is at 4.408211 2.863313 3.043245 ESP Fit Center 5816 is at 4.026739 3.026362 3.043245 ESP Fit Center 5817 is at 3.622283 3.118676 3.043245 ESP Fit Center 5818 is at 3.207844 3.137289 3.043245 ESP Fit Center 5819 is at 2.796741 3.081601 3.043245 ESP Fit Center 5820 is at 2.402189 2.953403 3.043245 ESP Fit Center 5821 is at 2.036867 2.756816 3.043245 ESP Fit Center 5822 is at 1.712519 2.498157 3.043245 ESP Fit Center 5823 is at 1.439569 2.185740 3.043245 ESP Fit Center 5824 is at 1.226789 1.829606 3.043245 ESP Fit Center 5825 is at 1.081018 1.441202 3.043245 ESP Fit Center 5826 is at 1.006943 1.033012 3.043245 ESP Fit Center 5827 is at 1.006943 0.618155 3.043245 ESP Fit Center 5828 is at 5.430110 2.364726 2.755955 ESP Fit Center 5829 is at 5.163253 2.677175 2.755955 ESP Fit Center 5830 is at 4.850805 2.944031 2.755955 ESP Fit Center 5831 is at 4.500457 3.158724 2.755955 ESP Fit Center 5832 is at 4.120837 3.315968 2.755955 ESP Fit Center 5833 is at 3.721293 3.411890 2.755955 ESP Fit Center 5834 is at 3.311662 3.444129 2.755955 ESP Fit Center 5835 is at 2.902032 3.411890 2.755955 ESP Fit Center 5836 is at 2.502488 3.315968 2.755955 ESP Fit Center 5837 is at 2.122868 3.158724 2.755955 ESP Fit Center 5838 is at 1.772520 2.944031 2.755955 ESP Fit Center 5839 is at 1.460071 2.677175 2.755955 ESP Fit Center 5840 is at 1.193215 2.364726 2.755955 ESP Fit Center 5841 is at 0.978522 2.014378 2.755955 ESP Fit Center 5842 is at 6.082336 1.639127 2.435256 ESP Fit Center 5843 is at 5.938355 2.025154 2.435256 ESP Fit Center 5844 is at 5.740903 2.386762 2.435256 ESP Fit Center 5845 is at 5.493998 2.716588 2.435256 ESP Fit Center 5846 is at 5.202667 3.007919 2.435256 ESP Fit Center 5847 is at 4.872840 3.254824 2.435256 ESP Fit Center 5848 is at 4.511233 3.452277 2.435256 ESP Fit Center 5849 is at 4.125206 3.596257 2.435256 ESP Fit Center 5850 is at 3.722617 3.683835 2.435256 ESP Fit Center 5851 is at 3.311662 3.713227 2.435256 ESP Fit Center 5852 is at 2.900708 3.683835 2.435256 ESP Fit Center 5853 is at 2.498119 3.596257 2.435256 ESP Fit Center 5854 is at 2.112092 3.452277 2.435256 ESP Fit Center 5855 is at 1.750485 3.254824 2.435256 ESP Fit Center 5856 is at 1.420658 3.007919 2.435256 ESP Fit Center 5857 is at 1.129327 2.716588 2.435256 ESP Fit Center 5858 is at 0.882422 2.386762 2.435256 ESP Fit Center 5859 is at 6.429354 0.825584 2.085485 ESP Fit Center 5860 is at 6.401536 1.241131 2.085485 ESP Fit Center 5861 is at 6.318580 1.649263 2.085485 ESP Fit Center 5862 is at 6.181965 2.042697 2.085485 ESP Fit Center 5863 is at 5.994129 2.414411 2.085485 ESP Fit Center 5864 is at 5.758425 2.757773 2.085485 ESP Fit Center 5865 is at 5.479058 3.066654 2.085485 ESP Fit Center 5866 is at 5.161014 3.335544 2.085485 ESP Fit Center 5867 is at 4.809968 3.559643 2.085485 ESP Fit Center 5868 is at 4.432185 3.734953 2.085485 ESP Fit Center 5869 is at 4.034406 3.858345 2.085485 ESP Fit Center 5870 is at 3.623730 3.927617 2.085485 ESP Fit Center 5871 is at 3.207485 3.941534 2.085485 ESP Fit Center 5872 is at 2.793099 3.899846 2.085485 ESP Fit Center 5873 is at 2.387967 3.803299 2.085485 ESP Fit Center 5874 is at 1.999318 3.653613 2.085485 ESP Fit Center 5875 is at 1.634088 3.453462 2.085485 ESP Fit Center 5876 is at 1.298794 3.206416 2.085485 ESP Fit Center 5877 is at 0.999420 2.916883 2.085485 ESP Fit Center 5878 is at 6.617240 0.825584 1.711372 ESP Fit Center 5879 is at 6.591175 1.239882 1.711372 ESP Fit Center 5880 is at 6.513390 1.647647 1.711372 ESP Fit Center 5881 is at 6.385111 2.042448 1.711372 ESP Fit Center 5882 is at 6.208363 2.418058 1.711372 ESP Fit Center 5883 is at 5.985931 2.768554 1.711372 ESP Fit Center 5884 is at 5.721325 3.088408 1.711372 ESP Fit Center 5885 is at 5.418717 3.372575 1.711372 ESP Fit Center 5886 is at 5.082880 3.616575 1.711372 ESP Fit Center 5887 is at 4.719109 3.816560 1.711372 ESP Fit Center 5888 is at 4.333142 3.969375 1.711372 ESP Fit Center 5889 is at 3.931066 4.072611 1.711372 ESP Fit Center 5890 is at 3.519221 4.124639 1.711372 ESP Fit Center 5891 is at 3.104104 4.124639 1.711372 ESP Fit Center 5892 is at 2.692259 4.072611 1.711372 ESP Fit Center 5893 is at 2.290183 3.969375 1.711372 ESP Fit Center 5894 is at 1.904216 3.816560 1.711372 ESP Fit Center 5895 is at 1.540445 3.616575 1.711372 ESP Fit Center 5896 is at 1.204608 3.372575 1.711372 ESP Fit Center 5897 is at 0.902000 3.088408 1.711372 ESP Fit Center 5898 is at 4.333142 -2.318208 1.711372 ESP Fit Center 5899 is at 6.208363 -0.766891 1.711372 ESP Fit Center 5900 is at 6.385111 -0.391281 1.711372 ESP Fit Center 5901 is at 6.513390 0.003520 1.711372 ESP Fit Center 5902 is at 6.591175 0.411285 1.711372 ESP Fit Center 5903 is at 6.760425 0.825584 1.317977 ESP Fit Center 5904 is at 6.735279 1.241286 1.317977 ESP Fit Center 5905 is at 6.660210 1.650926 1.317977 ESP Fit Center 5906 is at 6.536311 2.048532 1.317977 ESP Fit Center 5907 is at 6.365390 2.428303 1.317977 ESP Fit Center 5908 is at 6.149938 2.784704 1.317977 ESP Fit Center 5909 is at 5.893098 3.112536 1.317977 ESP Fit Center 5910 is at 3.311662 4.274346 1.317977 ESP Fit Center 5911 is at 2.895960 4.249201 1.317977 ESP Fit Center 5912 is at 2.486320 4.174131 1.317977 ESP Fit Center 5913 is at 2.088715 4.050232 1.317977 ESP Fit Center 5914 is at 1.708943 3.879311 1.317977 ESP Fit Center 5915 is at 1.352542 3.663859 1.317977 ESP Fit Center 5916 is at 1.024710 3.407019 1.317977 ESP Fit Center 5917 is at 4.534610 -2.399065 1.317977 ESP Fit Center 5918 is at 4.914382 -2.228144 1.317977 ESP Fit Center 5919 is at 5.270783 -2.012692 1.317977 ESP Fit Center 5920 is at 5.598615 -1.755852 1.317977 ESP Fit Center 5921 is at 5.893098 -1.461369 1.317977 ESP Fit Center 5922 is at 6.149938 -1.133537 1.317977 ESP Fit Center 5923 is at 6.365390 -0.777136 1.317977 ESP Fit Center 5924 is at 6.536311 -0.397364 1.317977 ESP Fit Center 5925 is at 6.660210 0.000241 1.317977 ESP Fit Center 5926 is at 6.735279 0.409881 1.317977 ESP Fit Center 5927 is at 6.856970 0.825584 0.910618 ESP Fit Center 5928 is at 6.832998 1.237169 0.910618 ESP Fit Center 5929 is at 6.761406 1.643188 0.910618 ESP Fit Center 5930 is at 6.643162 2.038150 0.910618 ESP Fit Center 5931 is at 6.479865 2.416715 0.910618 ESP Fit Center 5932 is at 6.273724 2.773762 0.910618 ESP Fit Center 5933 is at 2.696026 4.317030 0.910618 ESP Fit Center 5934 is at 2.294857 4.221951 0.910618 ESP Fit Center 5935 is at 1.907438 4.080942 0.910618 ESP Fit Center 5936 is at 1.539009 3.895910 0.910618 ESP Fit Center 5937 is at 1.194551 3.669357 0.910618 ESP Fit Center 5938 is at 0.878725 3.404347 0.910618 ESP Fit Center 5939 is at 4.715887 -2.429775 0.910618 ESP Fit Center 5940 is at 5.084316 -2.244743 0.910618 ESP Fit Center 5941 is at 5.428774 -2.018190 0.910618 ESP Fit Center 5942 is at 5.744600 -1.753180 0.910618 ESP Fit Center 5943 is at 6.027526 -1.453296 0.910618 ESP Fit Center 5944 is at 6.273724 -1.122595 0.910618 ESP Fit Center 5945 is at 6.479865 -0.765548 0.910618 ESP Fit Center 5946 is at 6.643162 -0.386983 0.910618 ESP Fit Center 5947 is at 6.761406 0.007979 0.910618 ESP Fit Center 5948 is at 6.832998 0.413999 0.910618 ESP Fit Center 5949 is at 6.905572 0.825584 0.494806 ESP Fit Center 5950 is at 6.881271 1.242811 0.494806 ESP Fit Center 5951 is at 6.808698 1.654396 0.494806 ESP Fit Center 5952 is at 6.688833 2.054773 0.494806 ESP Fit Center 5953 is at 6.523297 2.438527 0.494806 ESP Fit Center 5954 is at 2.280918 4.268511 0.494806 ESP Fit Center 5955 is at 1.888188 4.125569 0.494806 ESP Fit Center 5956 is at 1.514708 3.938000 0.494806 ESP Fit Center 5957 is at 1.165529 3.708342 0.494806 ESP Fit Center 5958 is at 5.777953 -1.788531 0.494806 ESP Fit Center 5959 is at 6.064757 -1.484537 0.494806 ESP Fit Center 5960 is at 6.314330 -1.149302 0.494806 ESP Fit Center 5961 is at 6.523297 -0.787360 0.494806 ESP Fit Center 5962 is at 6.688833 -0.403606 0.494806 ESP Fit Center 5963 is at 6.808698 -0.003229 0.494806 ESP Fit Center 5964 is at 6.881271 0.408356 0.494806 ESP Fit Center 5965 is at 6.905572 0.825584 0.076164 ESP Fit Center 5966 is at 6.881271 1.242811 0.076164 ESP Fit Center 5967 is at 6.808698 1.654396 0.076164 ESP Fit Center 5968 is at 6.688833 2.054773 0.076164 ESP Fit Center 5969 is at 1.888188 4.125569 0.076164 ESP Fit Center 5970 is at 1.514708 3.938000 0.076164 ESP Fit Center 5971 is at 6.064757 -1.484537 0.076164 ESP Fit Center 5972 is at 6.314330 -1.149302 0.076164 ESP Fit Center 5973 is at 6.523297 -0.787360 0.076164 ESP Fit Center 5974 is at 6.688833 -0.403606 0.076164 ESP Fit Center 5975 is at 6.808698 -0.003229 0.076164 ESP Fit Center 5976 is at 6.881271 0.408356 0.076164 ESP Fit Center 5977 is at 6.856970 0.825584 -0.339648 ESP Fit Center 5978 is at 6.832998 1.237169 -0.339648 ESP Fit Center 5979 is at 6.761406 1.643188 -0.339648 ESP Fit Center 5980 is at 6.643162 2.038150 -0.339648 ESP Fit Center 5981 is at 1.539009 3.895910 -0.339648 ESP Fit Center 5982 is at 6.479865 -0.765548 -0.339648 ESP Fit Center 5983 is at 6.643162 -0.386983 -0.339648 ESP Fit Center 5984 is at 6.761406 0.007979 -0.339648 ESP Fit Center 5985 is at 6.832998 0.413999 -0.339648 ESP Fit Center 5986 is at 6.760425 0.825584 -0.747007 ESP Fit Center 5987 is at 6.735279 1.241286 -0.747007 ESP Fit Center 5988 is at 6.660210 1.650926 -0.747007 ESP Fit Center 5989 is at 1.708943 3.879311 -0.747007 ESP Fit Center 5990 is at 6.536311 -0.397364 -0.747007 ESP Fit Center 5991 is at 6.660210 0.000241 -0.747007 ESP Fit Center 5992 is at 6.735279 0.409881 -0.747007 ESP Fit Center 5993 is at 6.617240 0.825584 -1.140402 ESP Fit Center 5994 is at 6.591175 1.239882 -1.140402 ESP Fit Center 5995 is at 6.513390 1.647647 -1.140402 ESP Fit Center 5996 is at 6.513390 0.003520 -1.140402 ESP Fit Center 5997 is at 6.591175 0.411285 -1.140402 ESP Fit Center 5998 is at 6.429354 0.825584 -1.514515 ESP Fit Center 5999 is at 6.401536 1.241131 -1.514515 ESP Fit Center 6000 is at 6.318580 0.001904 -1.514515 ESP Fit Center 6001 is at 6.401536 0.410036 -1.514515 ESP Fit Center 6002 is at 6.199306 0.825584 -1.864286 ESP Fit Center 6003 is at 6.169914 1.236538 -1.864286 ESP Fit Center 6004 is at 6.169914 0.414629 -1.864286 ESP Fit Center 6005 is at 5.930208 0.825584 -2.184985 ESP Fit Center 6006 is at 5.897969 1.235214 -2.184985 ESP Fit Center 6007 is at 5.897969 0.415953 -2.184985 ESP Fit Center 6008 is at 5.625698 0.825584 -2.472275 ESP Fit Center 6009 is at 5.588510 1.238771 -2.472275 ESP Fit Center 6010 is at 5.289895 0.825584 -2.722271 ESP Fit Center 6011 is at 5.246666 1.236881 -2.722271 ESP Fit Center 6012 is at 4.927340 0.825584 -2.931593 ESP Fit Center 6013 is at 4.872287 1.243752 -2.931593 ESP Fit Center 6014 is at 4.468680 1.246704 -3.097408 ESP Fit Center 6015 is at 4.254872 1.617030 -3.097408 ESP Fit Center 6016 is at 4.030652 1.240692 -3.217477 ESP Fit Center 6017 is at 3.726771 1.544573 -3.217477 ESP Fit Center 6018 is at 3.729597 0.825584 -3.290173 ESP Fit Center 6019 is at 3.656551 0.421494 4.459898 ESP Fit Center 6020 is at 4.073870 0.421494 4.428625 ESP Fit Center 6021 is at 3.865210 0.782903 4.428625 ESP Fit Center 6022 is at 3.447892 0.782903 4.428625 ESP Fit Center 6023 is at 3.239233 0.421494 4.428625 ESP Fit Center 6024 is at 3.447892 0.060086 4.428625 ESP Fit Center 6025 is at 3.865210 0.060086 4.428625 ESP Fit Center 6026 is at 4.481866 0.421494 4.335502 ESP Fit Center 6027 is at 4.371295 0.834152 4.335502 ESP Fit Center 6028 is at 4.069209 1.136238 4.335502 ESP Fit Center 6029 is at 3.656551 1.246809 4.335502 ESP Fit Center 6030 is at 3.243894 1.136238 4.335502 ESP Fit Center 6031 is at 2.941808 0.834152 4.335502 ESP Fit Center 6032 is at 2.831237 0.421494 4.335502 ESP Fit Center 6033 is at 2.941808 0.008837 4.335502 ESP Fit Center 6034 is at 3.243894 -0.293249 4.335502 ESP Fit Center 6035 is at 3.656551 -0.403820 4.335502 ESP Fit Center 6036 is at 4.069209 -0.293249 4.335502 ESP Fit Center 6037 is at 4.371295 0.008837 4.335502 ESP Fit Center 6038 is at 4.871426 0.421494 4.182611 ESP Fit Center 6039 is at 4.798160 0.837006 4.182611 ESP Fit Center 6040 is at 4.587199 1.202401 4.182611 ESP Fit Center 6041 is at 4.263989 1.473606 4.182611 ESP Fit Center 6042 is at 3.867512 1.617912 4.182611 ESP Fit Center 6043 is at 3.445591 1.617912 4.182611 ESP Fit Center 6044 is at 3.049114 1.473606 4.182611 ESP Fit Center 6045 is at 2.725903 1.202401 4.182611 ESP Fit Center 6046 is at 2.514943 0.837006 4.182611 ESP Fit Center 6047 is at 2.441677 0.421494 4.182611 ESP Fit Center 6048 is at 2.514943 0.005983 4.182611 ESP Fit Center 6049 is at 2.725903 -0.359412 4.182611 ESP Fit Center 6050 is at 3.049114 -0.630618 4.182611 ESP Fit Center 6051 is at 3.445591 -0.774924 4.182611 ESP Fit Center 6052 is at 3.867512 -0.774924 4.182611 ESP Fit Center 6053 is at 4.263989 -0.630618 4.182611 ESP Fit Center 6054 is at 4.587199 -0.359412 4.182611 ESP Fit Center 6055 is at 4.798160 0.005983 4.182611 ESP Fit Center 6056 is at 5.233847 0.421494 3.973367 ESP Fit Center 6057 is at 5.180102 0.829729 3.973367 ESP Fit Center 6058 is at 5.022530 1.210142 3.973367 ESP Fit Center 6059 is at 4.771868 1.536811 3.973367 ESP Fit Center 6060 is at 4.445199 1.787473 3.973367 ESP Fit Center 6061 is at 4.064786 1.945045 3.973367 ESP Fit Center 6062 is at 3.656551 1.998790 3.973367 ESP Fit Center 6063 is at 3.248317 1.945045 3.973367 ESP Fit Center 6064 is at 2.867903 1.787473 3.973367 ESP Fit Center 6065 is at 2.541234 1.536811 3.973367 ESP Fit Center 6066 is at 2.290573 1.210142 3.973367 ESP Fit Center 6067 is at 2.133000 0.829729 3.973367 ESP Fit Center 6068 is at 2.079255 0.421494 3.973367 ESP Fit Center 6069 is at 2.133000 0.013260 3.973367 ESP Fit Center 6070 is at 2.290573 -0.367154 3.973367 ESP Fit Center 6071 is at 2.541234 -0.693823 3.973367 ESP Fit Center 6072 is at 2.867903 -0.944484 3.973367 ESP Fit Center 6073 is at 3.248317 -1.102057 3.973367 ESP Fit Center 6074 is at 3.656551 -1.155802 3.973367 ESP Fit Center 6075 is at 4.064786 -1.102057 3.973367 ESP Fit Center 6076 is at 4.445199 -0.944484 3.973367 ESP Fit Center 6077 is at 4.771868 -0.693823 3.973367 ESP Fit Center 6078 is at 5.022530 -0.367154 3.973367 ESP Fit Center 6079 is at 5.180102 0.013260 3.973367 ESP Fit Center 6080 is at 5.561035 0.421494 3.712444 ESP Fit Center 6081 is at 5.516509 0.830902 3.712444 ESP Fit Center 6082 is at 5.385014 1.221166 3.712444 ESP Fit Center 6083 is at 5.172698 1.574039 3.712444 ESP Fit Center 6084 is at 4.889488 1.873019 3.712444 ESP Fit Center 6085 is at 4.548628 2.104129 3.712444 ESP Fit Center 6086 is at 4.166055 2.256560 3.712444 ESP Fit Center 6087 is at 3.759658 2.323185 3.712444 ESP Fit Center 6088 is at 3.348440 2.300889 3.712444 ESP Fit Center 6089 is at 2.951629 2.190715 3.712444 ESP Fit Center 6090 is at 2.587780 1.997814 3.712444 ESP Fit Center 6091 is at 2.273905 1.731207 3.712444 ESP Fit Center 6092 is at 2.024681 1.403358 3.712444 ESP Fit Center 6093 is at 1.851761 1.029599 3.712444 ESP Fit Center 6094 is at 1.763232 0.627405 3.712444 ESP Fit Center 6095 is at 1.763232 0.215583 3.712444 ESP Fit Center 6096 is at 1.851761 -0.186610 3.712444 ESP Fit Center 6097 is at 2.024681 -0.560370 3.712444 ESP Fit Center 6098 is at 2.273905 -0.888218 3.712444 ESP Fit Center 6099 is at 2.587780 -1.154826 3.712444 ESP Fit Center 6100 is at 2.951629 -1.347727 3.712444 ESP Fit Center 6101 is at 3.348440 -1.457901 3.712444 ESP Fit Center 6102 is at 3.759658 -1.480196 3.712444 ESP Fit Center 6103 is at 4.166055 -1.413571 3.712444 ESP Fit Center 6104 is at 4.548628 -1.261140 3.712444 ESP Fit Center 6105 is at 4.889488 -1.030031 3.712444 ESP Fit Center 6106 is at 5.172698 -0.731050 3.712444 ESP Fit Center 6107 is at 5.385014 -0.378178 3.712444 ESP Fit Center 6108 is at 5.516509 0.012087 3.712444 ESP Fit Center 6109 is at 5.845679 0.421494 3.405670 ESP Fit Center 6110 is at 5.806119 0.835790 3.405670 ESP Fit Center 6111 is at 5.688868 1.235111 3.405670 ESP Fit Center 6112 is at 5.498163 1.605026 3.405670 ESP Fit Center 6113 is at 5.240898 1.932166 3.405670 ESP Fit Center 6114 is at 4.926370 2.204705 3.405670 ESP Fit Center 6115 is at 4.565948 2.412795 3.405670 ESP Fit Center 6116 is at 4.172658 2.548914 3.405670 ESP Fit Center 6117 is at 3.760714 2.608143 3.405670 ESP Fit Center 6118 is at 1.477336 0.629584 3.405670 ESP Fit Center 6119 is at 1.477336 0.213404 3.405670 ESP Fit Center 6120 is at 2.940558 -1.647234 3.405670 ESP Fit Center 6121 is at 3.345006 -1.745352 3.405670 ESP Fit Center 6122 is at 3.760714 -1.765154 3.405670 ESP Fit Center 6123 is at 4.172658 -1.705926 3.405670 ESP Fit Center 6124 is at 4.565948 -1.569807 3.405670 ESP Fit Center 6125 is at 4.926370 -1.361717 3.405670 ESP Fit Center 6126 is at 5.240898 -1.089177 3.405670 ESP Fit Center 6127 is at 5.498163 -0.762038 3.405670 ESP Fit Center 6128 is at 5.688868 -0.392122 3.405670 ESP Fit Center 6129 is at 5.806119 0.007199 3.405670 ESP Fit Center 6130 is at 6.081422 0.421494 3.059898 ESP Fit Center 6131 is at 6.046543 0.831299 3.059898 ESP Fit Center 6132 is at 5.942908 1.229315 3.059898 ESP Fit Center 6133 is at 5.773498 1.604092 3.059898 ESP Fit Center 6134 is at 5.543188 1.944847 3.059898 ESP Fit Center 6135 is at 5.258602 2.241778 3.059898 ESP Fit Center 6136 is at 4.927929 2.486343 3.059898 ESP Fit Center 6137 is at 3.348549 -1.983736 3.059898 ESP Fit Center 6138 is at 3.759466 -2.001192 3.059898 ESP Fit Center 6139 is at 4.167421 -1.948951 3.059898 ESP Fit Center 6140 is at 4.560680 -1.828517 3.059898 ESP Fit Center 6141 is at 4.927929 -1.643354 3.059898 ESP Fit Center 6142 is at 5.258602 -1.398789 3.059898 ESP Fit Center 6143 is at 5.543188 -1.101858 3.059898 ESP Fit Center 6144 is at 5.773498 -0.761103 3.059898 ESP Fit Center 6145 is at 5.942908 -0.386327 3.059898 ESP Fit Center 6146 is at 6.046543 0.011689 3.059898 ESP Fit Center 6147 is at 6.262998 0.421494 2.682853 ESP Fit Center 6148 is at 6.230908 0.829232 2.682853 ESP Fit Center 6149 is at 6.135429 1.226931 2.682853 ESP Fit Center 6150 is at 5.978912 1.604796 2.682853 ESP Fit Center 6151 is at 5.765211 1.953525 2.682853 ESP Fit Center 6152 is at 3.656551 -2.184952 2.682853 ESP Fit Center 6153 is at 4.064289 -2.152863 2.682853 ESP Fit Center 6154 is at 4.461988 -2.057384 2.682853 ESP Fit Center 6155 is at 4.839853 -1.900867 2.682853 ESP Fit Center 6156 is at 5.188582 -1.687165 2.682853 ESP Fit Center 6157 is at 5.499587 -1.421542 2.682853 ESP Fit Center 6158 is at 5.765211 -1.110537 2.682853 ESP Fit Center 6159 is at 5.978912 -0.761808 2.682853 ESP Fit Center 6160 is at 6.135429 -0.383942 2.682853 ESP Fit Center 6161 is at 6.230908 0.013756 2.682853 ESP Fit Center 6162 is at 6.386349 0.421494 2.282957 ESP Fit Center 6163 is at 6.354357 0.838196 2.282957 ESP Fit Center 6164 is at 4.176281 -2.258371 2.282957 ESP Fit Center 6165 is at 4.579269 -2.147628 2.282957 ESP Fit Center 6166 is at 4.960630 -1.976667 2.282957 ESP Fit Center 6167 is at 5.311424 -1.749495 2.282957 ESP Fit Center 6168 is at 5.623430 -1.471436 2.282957 ESP Fit Center 6169 is at 5.889333 -1.149010 2.282957 ESP Fit Center 6170 is at 6.102902 -0.789771 2.282957 ESP Fit Center 6171 is at 6.259131 -0.402142 2.282957 ESP Fit Center 6172 is at 6.354357 0.004793 2.282957 ESP Fit Center 6173 is at 4.277868 -2.300671 1.869143 ESP Fit Center 6174 is at 4.676646 -2.177664 1.869143 ESP Fit Center 6175 is at 5.052637 -1.996596 1.869143 ESP Fit Center 6176 is at 5.397441 -1.761513 1.869143 ESP Fit Center 6177 is at 5.703357 -1.477664 1.869143 ESP Fit Center 6178 is at 5.963551 -1.151391 1.869143 ESP Fit Center 6179 is at 6.172210 -0.789983 1.869143 ESP Fit Center 6180 is at 6.324674 -0.401512 1.869143 ESP Fit Center 6181 is at 5.404993 3.570810 1.406658 ESP Fit Center 6182 is at 5.090466 3.843350 1.406658 ESP Fit Center 6183 is at 4.730044 4.051440 1.406658 ESP Fit Center 6184 is at 4.336753 4.187559 1.406658 ESP Fit Center 6185 is at 3.924810 4.246787 1.406658 ESP Fit Center 6186 is at 5.937594 3.242736 1.060887 ESP Fit Center 6187 is at 5.707283 3.583491 1.060887 ESP Fit Center 6188 is at 5.422698 3.880422 1.060887 ESP Fit Center 6189 is at 5.092025 4.124987 1.060887 ESP Fit Center 6190 is at 4.724776 4.310150 1.060887 ESP Fit Center 6191 is at 4.331517 4.430584 1.060887 ESP Fit Center 6192 is at 3.923561 4.482825 1.060887 ESP Fit Center 6193 is at 3.512645 4.465369 1.060887 ESP Fit Center 6194 is at 3.110589 4.378720 1.060887 ESP Fit Center 6195 is at 6.299525 2.865575 0.683841 ESP Fit Center 6196 is at 6.143008 3.243441 0.683841 ESP Fit Center 6197 is at 5.929306 3.592169 0.683841 ESP Fit Center 6198 is at 5.663683 3.903175 0.683841 ESP Fit Center 6199 is at 5.352678 4.168798 0.683841 ESP Fit Center 6200 is at 5.003949 4.382499 0.683841 ESP Fit Center 6201 is at 4.626083 4.539017 0.683841 ESP Fit Center 6202 is at 4.228385 4.634495 0.683841 ESP Fit Center 6203 is at 3.820647 4.666585 0.683841 ESP Fit Center 6204 is at 3.412909 4.634495 0.683841 ESP Fit Center 6205 is at 3.015211 4.539017 0.683841 ESP Fit Center 6206 is at 2.637345 4.382499 0.683841 ESP Fit Center 6207 is at 6.518453 2.476840 0.283945 ESP Fit Center 6208 is at 6.423227 2.883775 0.283945 ESP Fit Center 6209 is at 6.266998 3.271404 0.283945 ESP Fit Center 6210 is at 6.053429 3.630642 0.283945 ESP Fit Center 6211 is at 5.787525 3.953069 0.283945 ESP Fit Center 6212 is at 5.475520 4.231128 0.283945 ESP Fit Center 6213 is at 5.124726 4.458300 0.283945 ESP Fit Center 6214 is at 4.743365 4.629261 0.283945 ESP Fit Center 6215 is at 4.340376 4.740004 0.283945 ESP Fit Center 6216 is at 3.925206 4.787934 0.283945 ESP Fit Center 6217 is at 3.507584 4.771926 0.283945 ESP Fit Center 6218 is at 3.097301 4.692356 0.283945 ESP Fit Center 6219 is at 2.703972 4.551089 0.283945 ESP Fit Center 6220 is at 2.336817 4.351437 0.283945 ESP Fit Center 6221 is at 6.581631 2.476290 -0.129869 ESP Fit Center 6222 is at 6.488769 2.883145 -0.129869 ESP Fit Center 6223 is at 6.336306 3.271616 -0.129869 ESP Fit Center 6224 is at 6.127647 3.633024 -0.129869 ESP Fit Center 6225 is at 5.867453 3.959297 -0.129869 ESP Fit Center 6226 is at 5.561537 4.243146 -0.129869 ESP Fit Center 6227 is at 5.216732 4.478229 -0.129869 ESP Fit Center 6228 is at 4.840741 4.659297 -0.129869 ESP Fit Center 6229 is at 4.441963 4.782304 -0.129869 ESP Fit Center 6230 is at 4.029306 4.844502 -0.129869 ESP Fit Center 6231 is at 3.611988 4.844502 -0.129869 ESP Fit Center 6232 is at 3.199331 4.782304 -0.129869 ESP Fit Center 6233 is at 2.800552 4.659297 -0.129869 ESP Fit Center 6234 is at 2.424562 4.478229 -0.129869 ESP Fit Center 6235 is at 2.079757 4.243146 -0.129869 ESP Fit Center 6236 is at 6.612818 2.060139 -0.548358 ESP Fit Center 6237 is at 6.581631 2.476290 -0.548358 ESP Fit Center 6238 is at 6.488769 2.883145 -0.548358 ESP Fit Center 6239 is at 6.336306 3.271616 -0.548358 ESP Fit Center 6240 is at 6.127647 3.633024 -0.548358 ESP Fit Center 6241 is at 5.867453 3.959297 -0.548358 ESP Fit Center 6242 is at 5.561537 4.243146 -0.548358 ESP Fit Center 6243 is at 5.216732 4.478229 -0.548358 ESP Fit Center 6244 is at 4.840741 4.659297 -0.548358 ESP Fit Center 6245 is at 4.441963 4.782304 -0.548358 ESP Fit Center 6246 is at 4.029306 4.844502 -0.548358 ESP Fit Center 6247 is at 3.611988 4.844502 -0.548358 ESP Fit Center 6248 is at 3.199331 4.782304 -0.548358 ESP Fit Center 6249 is at 2.800552 4.659297 -0.548358 ESP Fit Center 6250 is at 2.424562 4.478229 -0.548358 ESP Fit Center 6251 is at 2.079757 4.243146 -0.548358 ESP Fit Center 6252 is at 6.550445 2.060139 -0.962172 ESP Fit Center 6253 is at 6.518453 2.476840 -0.962172 ESP Fit Center 6254 is at 6.423227 2.883775 -0.962172 ESP Fit Center 6255 is at 6.266998 3.271404 -0.962172 ESP Fit Center 6256 is at 6.053429 3.630642 -0.962172 ESP Fit Center 6257 is at 5.787525 3.953069 -0.962172 ESP Fit Center 6258 is at 5.475520 4.231128 -0.962172 ESP Fit Center 6259 is at 5.124726 4.458300 -0.962172 ESP Fit Center 6260 is at 4.743365 4.629261 -0.962172 ESP Fit Center 6261 is at 4.340376 4.740004 -0.962172 ESP Fit Center 6262 is at 3.925206 4.787934 -0.962172 ESP Fit Center 6263 is at 3.507584 4.771926 -0.962172 ESP Fit Center 6264 is at 3.097301 4.692356 -0.962172 ESP Fit Center 6265 is at 2.703972 4.551089 -0.962172 ESP Fit Center 6266 is at 2.336817 4.351437 -0.962172 ESP Fit Center 6267 is at 2.004442 4.098078 -0.962172 ESP Fit Center 6268 is at 6.427093 2.060139 -1.362068 ESP Fit Center 6269 is at 6.395004 2.467877 -1.362068 ESP Fit Center 6270 is at 6.299525 2.865575 -1.362068 ESP Fit Center 6271 is at 6.143008 3.243441 -1.362068 ESP Fit Center 6272 is at 5.929306 3.592169 -1.362068 ESP Fit Center 6273 is at 5.663683 3.903175 -1.362068 ESP Fit Center 6274 is at 5.352678 4.168798 -1.362068 ESP Fit Center 6275 is at 5.003949 4.382499 -1.362068 ESP Fit Center 6276 is at 4.626083 4.539017 -1.362068 ESP Fit Center 6277 is at 4.228385 4.634495 -1.362068 ESP Fit Center 6278 is at 3.820647 4.666585 -1.362068 ESP Fit Center 6279 is at 3.412909 4.634495 -1.362068 ESP Fit Center 6280 is at 3.015211 4.539017 -1.362068 ESP Fit Center 6281 is at 2.637345 4.382499 -1.362068 ESP Fit Center 6282 is at 2.288616 4.168798 -1.362068 ESP Fit Center 6283 is at 1.977611 3.903175 -1.362068 ESP Fit Center 6284 is at 6.245518 2.060139 -1.739113 ESP Fit Center 6285 is at 6.210638 2.469944 -1.739113 ESP Fit Center 6286 is at 6.107003 2.867960 -1.739113 ESP Fit Center 6287 is at 5.937594 3.242736 -1.739113 ESP Fit Center 6288 is at 5.707283 3.583491 -1.739113 ESP Fit Center 6289 is at 5.422698 3.880422 -1.739113 ESP Fit Center 6290 is at 5.092025 4.124987 -1.739113 ESP Fit Center 6291 is at 4.724776 4.310150 -1.739113 ESP Fit Center 6292 is at 4.331517 4.430584 -1.739113 ESP Fit Center 6293 is at 3.923561 4.482825 -1.739113 ESP Fit Center 6294 is at 3.512645 4.465369 -1.739113 ESP Fit Center 6295 is at 3.110589 4.378720 -1.739113 ESP Fit Center 6296 is at 2.728961 4.225369 -1.739113 ESP Fit Center 6297 is at 2.378738 4.009728 -1.739113 ESP Fit Center 6298 is at 2.069996 3.738001 -1.739113 ESP Fit Center 6299 is at 6.210638 1.650333 -1.739113 ESP Fit Center 6300 is at 6.009775 2.060139 -2.084885 ESP Fit Center 6301 is at 5.970215 2.474434 -2.084885 ESP Fit Center 6302 is at 5.852963 2.873755 -2.084885 ESP Fit Center 6303 is at 5.662259 3.243671 -2.084885 ESP Fit Center 6304 is at 5.404993 3.570810 -2.084885 ESP Fit Center 6305 is at 5.090466 3.843350 -2.084885 ESP Fit Center 6306 is at 4.730044 4.051440 -2.084885 ESP Fit Center 6307 is at 4.336753 4.187559 -2.084885 ESP Fit Center 6308 is at 3.924810 4.246787 -2.084885 ESP Fit Center 6309 is at 3.509102 4.226985 -2.084885 ESP Fit Center 6310 is at 3.104653 4.128867 -2.084885 ESP Fit Center 6311 is at 2.726083 3.955979 -2.084885 ESP Fit Center 6312 is at 2.387073 3.714571 -2.084885 ESP Fit Center 6313 is at 5.970215 1.645843 -2.084885 ESP Fit Center 6314 is at 5.725131 2.060139 -2.391659 ESP Fit Center 6315 is at 5.680605 2.469546 -2.391659 ESP Fit Center 6316 is at 5.549109 2.859811 -2.391659 ESP Fit Center 6317 is at 5.336793 3.212683 -2.391659 ESP Fit Center 6318 is at 5.053584 3.511664 -2.391659 ESP Fit Center 6319 is at 4.712723 3.742773 -2.391659 ESP Fit Center 6320 is at 4.330150 3.895204 -2.391659 ESP Fit Center 6321 is at 3.923754 3.961829 -2.391659 ESP Fit Center 6322 is at 3.512536 3.939534 -2.391659 ESP Fit Center 6323 is at 3.115725 3.829360 -2.391659 ESP Fit Center 6324 is at 2.751875 3.636459 -2.391659 ESP Fit Center 6325 is at 2.438000 3.369851 -2.391659 ESP Fit Center 6326 is at 5.680605 1.650731 -2.391659 ESP Fit Center 6327 is at 5.397943 2.060139 -2.652582 ESP Fit Center 6328 is at 5.344198 2.468373 -2.652582 ESP Fit Center 6329 is at 5.186625 2.848787 -2.652582 ESP Fit Center 6330 is at 4.935964 3.175455 -2.652582 ESP Fit Center 6331 is at 4.609295 3.426117 -2.652582 ESP Fit Center 6332 is at 4.228881 3.583690 -2.652582 ESP Fit Center 6333 is at 3.820647 3.637435 -2.652582 ESP Fit Center 6334 is at 3.412413 3.583690 -2.652582 ESP Fit Center 6335 is at 3.031999 3.426117 -2.652582 ESP Fit Center 6336 is at 2.705330 3.175455 -2.652582 ESP Fit Center 6337 is at 5.344198 1.651904 -2.652582 ESP Fit Center 6338 is at 5.035521 2.060139 -2.861826 ESP Fit Center 6339 is at 4.962255 2.475650 -2.861826 ESP Fit Center 6340 is at 4.751295 2.841045 -2.861826 ESP Fit Center 6341 is at 4.428084 3.112251 -2.861826 ESP Fit Center 6342 is at 4.031608 3.256556 -2.861826 ESP Fit Center 6343 is at 3.609686 3.256556 -2.861826 ESP Fit Center 6344 is at 3.213210 3.112251 -2.861826 ESP Fit Center 6345 is at 2.889999 2.841045 -2.861826 ESP Fit Center 6346 is at 4.962255 1.644627 -2.861826 ESP Fit Center 6347 is at 4.645961 2.060139 -3.014717 ESP Fit Center 6348 is at 4.535390 2.472796 -3.014717 ESP Fit Center 6349 is at 4.233304 2.774882 -3.014717 ESP Fit Center 6350 is at 3.820647 2.885453 -3.014717 ESP Fit Center 6351 is at 3.407990 2.774882 -3.014717 ESP Fit Center 6352 is at 4.535390 1.647481 -3.014717 ESP Fit Center 6353 is at 4.237965 2.060139 -3.107840 ESP Fit Center 6354 is at 4.029306 2.421547 -3.107840 ESP Fit Center 6355 is at 3.611988 2.421547 -3.107840 ESP Fit Center 6356 is at 3.403329 2.060139 -3.107840 ESP Fit Center 6357 is at 3.820647 2.060139 -3.139113 ESP Fit Center 6358 is at 0.733305 1.578575 2.746861 ESP Fit Center 6359 is at 0.522344 1.213180 2.746861 ESP Fit Center 6360 is at 0.449078 0.797669 2.746861 ESP Fit Center 6361 is at 0.548636 1.912985 2.537616 ESP Fit Center 6362 is at 0.297974 1.586317 2.537616 ESP Fit Center 6363 is at 0.595181 2.373989 2.276693 ESP Fit Center 6364 is at 0.281306 2.107381 2.276693 ESP Fit Center 6365 is at 0.032082 1.779533 2.276693 ESP Fit Center 6366 is at 0.569389 2.693509 1.969919 ESP Fit Center 6367 is at 0.230379 2.452101 1.969919 ESP Fit Center 6368 is at -0.056818 2.150898 1.969919 ESP Fit Center 6369 is at 0.572267 2.962899 1.624148 ESP Fit Center 6370 is at 0.222044 2.747258 1.624148 ESP Fit Center 6371 is at -0.086698 2.475531 1.624148 ESP Fit Center 6372 is at 0.480651 3.120029 1.247103 ESP Fit Center 6373 is at 0.131922 2.906328 1.247103 ESP Fit Center 6374 is at -0.179083 2.640705 1.247103 ESP Fit Center 6375 is at -1.701551 2.292151 -2.512833 ESP Fit Center 6376 is at -1.325582 1.847366 -2.819607 ESP Fit Center 6377 is at -1.708154 1.999797 -2.819607 ESP Fit Center 6378 is at -2.114551 2.066422 -2.819607 ESP Fit Center 6379 is at -1.809424 1.688283 -3.080530 ESP Fit Center 6380 is at -2.217658 1.742028 -3.080530 ESP Fit Center 6381 is at -3.006306 -1.201247 -3.080530 ESP Fit Center 6382 is at -2.625892 -1.358820 -3.080530 ESP Fit Center 6383 is at -2.006697 1.361149 -3.289774 ESP Fit Center 6384 is at -2.428619 1.361149 -3.289774 ESP Fit Center 6385 is at -3.148306 -0.616175 -3.289774 ESP Fit Center 6386 is at -2.825095 -0.887381 -3.289774 ESP Fit Center 6387 is at -2.428619 -1.031686 -3.289774 ESP Fit Center 6388 is at -2.217658 0.990046 -3.442665 ESP Fit Center 6389 is at -2.630315 0.879475 -3.442665 ESP Fit Center 6390 is at -2.932401 0.577389 -3.442665 ESP Fit Center 6391 is at -3.042972 0.164731 -3.442665 ESP Fit Center 6392 is at -2.932401 -0.247926 -3.442665 ESP Fit Center 6393 is at -2.630315 -0.550012 -3.442665 ESP Fit Center 6394 is at -2.426317 0.526140 -3.535788 ESP Fit Center 6395 is at -2.634976 0.164731 -3.535788 ESP Fit Center 6396 is at -2.426317 -0.196677 -3.535788 ESP Fit Center 6397 is at -1.072347 -4.953725 0.813518 ESP Fit Center 6398 is at -0.692535 -5.115127 0.813518 ESP Fit Center 6399 is at -1.248448 -4.983483 0.419247 ESP Fit Center 6400 is at 2.577709 -3.999475 -1.195760 ESP Fit Center 6401 is at 2.593513 -3.649022 -1.571316 ESP Fit Center 6402 is at -0.695401 -3.208010 -2.942755 ESP Fit Center 6403 is at -1.630152 -4.571927 1.357080 ESP Fit Center 6404 is at -2.126177 -4.616445 0.981523 ESP Fit Center 6405 is at -1.726913 -4.720826 0.981523 ESP Fit Center 6406 is at -1.316705 -4.765962 0.981523 ESP Fit Center 6407 is at -3.806905 -3.320021 0.587253 ESP Fit Center 6408 is at -3.589752 -3.667538 0.587253 ESP Fit Center 6409 is at -3.326347 -3.981452 0.587253 ESP Fit Center 6410 is at -3.021818 -4.255651 0.587253 ESP Fit Center 6411 is at -2.682091 -4.484800 0.587253 ESP Fit Center 6412 is at -2.313779 -4.664438 0.587253 ESP Fit Center 6413 is at -1.924050 -4.791068 0.587253 ESP Fit Center 6414 is at -1.520491 -4.862227 0.587253 ESP Fit Center 6415 is at -3.856132 -3.346196 0.181612 ESP Fit Center 6416 is at -3.634858 -3.700310 0.181612 ESP Fit Center 6417 is at -3.366453 -4.020182 0.181612 ESP Fit Center 6418 is at -3.056143 -4.299586 0.181612 ESP Fit Center 6419 is at -2.709968 -4.533084 0.181612 ESP Fit Center 6420 is at -2.334665 -4.716132 0.181612 ESP Fit Center 6421 is at -1.937538 -4.845166 0.181612 ESP Fit Center 6422 is at -1.526319 -4.917675 0.181612 ESP Fit Center 6423 is at -2.709968 -4.533084 -0.227843 ESP Fit Center 6424 is at -2.334665 -4.716132 -0.227843 ESP Fit Center 6425 is at -1.937538 -4.845166 -0.227843 ESP Fit Center 6426 is at -1.924050 -4.791068 -0.633483 ESP Fit Center 6427 is at 1.585310 -0.735280 -3.758529 ESP Fit Center 6428 is at 1.897519 3.686941 -1.604589 ESP Fit Center 6429 is at 1.704845 3.628314 -1.998860 ESP Fit Center 6430 is at 2.199132 3.266783 -2.374416 ESP Fit Center 6431 is at 1.812973 3.426735 -2.374416 ESP Fit Center 6432 is at 1.406545 3.524310 -2.374416 ESP Fit Center 6433 is at 1.506214 3.289348 -2.724262 ESP Fit Center 6434 is at 1.093877 3.342149 -2.724262 ESP Fit Center 6435 is at 1.094181 3.083473 -3.041880 ESP Fit Center 6436 is at 0.677831 3.063639 -3.041880 ESP Fit Center 6437 is at -0.958921 1.898113 -3.041880 ESP Fit Center 6438 is at 1.092357 2.783935 -3.321355 ESP Fit Center 6439 is at 0.683562 2.761771 -3.321355 ESP Fit Center 6440 is at 0.289089 2.652246 -3.321355 ESP Fit Center 6441 is at -0.072617 2.460482 -3.321355 ESP Fit Center 6442 is at -0.384643 2.195445 -3.321355 ESP Fit Center 6443 is at -0.632399 1.869528 -3.321355 ESP Fit Center 6444 is at 0.883485 2.448566 -3.557479 ESP Fit Center 6445 is at 0.467864 2.362199 -3.557479 ESP Fit Center 6446 is at 0.090956 2.166901 -3.557479 ESP Fit Center 6447 is at -0.219284 1.877158 -3.557479 ESP Fit Center 6448 is at 0.392256 1.928525 -3.745855 ESP Fit Center 6449 is 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-0.547144 -2.824478 -3.124398 ESP Fit Center 6468 is at -0.233269 -3.091086 -3.124398 ESP Fit Center 6469 is at 0.130581 -3.283986 -3.124398 ESP Fit Center 6470 is at 0.527392 -3.394160 -3.124398 ESP Fit Center 6471 is at 0.938610 -3.416456 -3.124398 ESP Fit Center 6472 is at 1.345006 -3.349831 -3.124398 ESP Fit Center 6473 is at 1.727579 -3.197400 -3.124398 ESP Fit Center 6474 is at 2.068439 -2.966291 -3.124398 ESP Fit Center 6475 is at 2.351649 -2.667310 -3.124398 ESP Fit Center 6476 is at 2.563965 -2.314437 -3.124398 ESP Fit Center 6477 is at 2.695461 -1.924173 -3.124398 ESP Fit Center 6478 is at 2.412799 -1.514765 -3.385322 ESP Fit Center 6479 is at 2.359054 -1.106531 -3.385322 ESP Fit Center 6480 is at -0.279814 -2.630082 -3.385322 ESP Fit Center 6481 is at 0.046855 -2.880744 -3.385322 ESP Fit Center 6482 is at 0.427269 -3.038316 -3.385322 ESP Fit Center 6483 is at 0.835503 -3.092061 -3.385322 ESP Fit Center 6484 is at 1.243737 -3.038316 -3.385322 ESP Fit Center 6485 is at 1.624151 -2.880744 -3.385322 ESP Fit Center 6486 is at 1.950820 -2.630082 -3.385322 ESP Fit Center 6487 is at 2.201481 -2.303413 -3.385322 ESP Fit Center 6488 is at 2.359054 -1.923000 -3.385322 ESP Fit Center 6489 is at 2.050377 -1.514765 -3.594566 ESP Fit Center 6490 is at 1.977111 -1.099254 -3.594566 ESP Fit Center 6491 is at -0.095145 -2.295672 -3.594566 ESP Fit Center 6492 is at 0.228066 -2.566877 -3.594566 ESP Fit Center 6493 is at 0.624542 -2.711183 -3.594566 ESP Fit Center 6494 is at 1.046464 -2.711183 -3.594566 ESP Fit Center 6495 is at 1.442940 -2.566877 -3.594566 ESP Fit Center 6496 is at 1.766151 -2.295672 -3.594566 ESP Fit Center 6497 is at 1.977111 -1.930277 -3.594566 ESP Fit Center 6498 is at 1.660817 -1.514765 -3.747457 ESP Fit Center 6499 is at 1.550246 -1.102108 -3.747457 ESP Fit Center 6500 is at 0.422846 -2.229509 -3.747457 ESP Fit Center 6501 is at 0.835503 -2.340080 -3.747457 ESP Fit Center 6502 is at 1.248160 -2.229509 -3.747457 ESP Fit Center 6503 is at 1.550246 -1.927423 -3.747457 ESP Fit Center 6504 is at 1.252821 -1.514765 -3.840579 ESP Fit Center 6505 is at 0.626844 -1.876174 -3.840579 ESP Fit Center 6506 is at 1.044162 -1.876174 -3.840579 ESP Fit Center 6507 is at 1.011690 -2.533605 4.108244 ESP Fit Center 6508 is at 1.420190 -2.533605 4.080302 ESP Fit Center 6509 is at 1.215940 -2.179834 4.080302 ESP Fit Center 6510 is at 0.807440 -2.179834 4.080302 ESP Fit Center 6511 is at 0.603190 -2.533605 4.080302 ESP Fit Center 6512 is at 1.215940 -2.887376 4.080302 ESP Fit Center 6513 is at 1.821080 -2.533605 3.996996 ESP Fit Center 6514 is at 1.712643 -2.128910 3.996996 ESP Fit Center 6515 is at 1.416385 -1.832653 3.996996 ESP Fit Center 6516 is at 0.606995 -1.832653 3.996996 ESP Fit Center 6517 is at 0.310737 -2.128910 3.996996 ESP Fit Center 6518 is at 1.712643 -2.938300 3.996996 ESP Fit Center 6519 is at 2.206893 -2.533605 3.859878 ESP Fit Center 6520 is at 2.134814 -2.124822 3.859878 ESP Fit Center 6521 is at 1.927269 -1.765343 3.859878 ESP Fit Center 6522 is at 0.096111 -1.765343 3.859878 ESP Fit Center 6523 is at -0.111434 -2.124822 3.859878 ESP Fit Center 6524 is at 1.927269 -3.301867 3.859878 ESP Fit Center 6525 is at 2.134814 -2.942389 3.859878 ESP Fit Center 6526 is at 2.570442 -2.533605 3.671502 ESP Fit Center 6527 is at 2.512639 -2.113059 3.671502 ESP Fit Center 6528 is at 2.343518 -1.723703 3.671502 ESP Fit Center 6529 is at -0.197451 -1.549896 3.671502 ESP Fit Center 6530 is at -0.418015 -1.912597 3.671502 ESP Fit Center 6531 is at 2.075621 -3.672797 3.671502 ESP Fit Center 6532 is at 2.343518 -3.343508 3.671502 ESP Fit Center 6533 is at 2.512639 -2.954151 3.671502 ESP Fit Center 6534 is at 2.904954 -2.533605 3.435378 ESP Fit Center 6535 is at 2.860690 -2.126609 3.435378 ESP Fit Center 6536 is at 2.729970 -1.738644 3.435378 ESP Fit Center 6537 is at -0.610567 -1.557526 3.435378 ESP Fit Center 6538 is at -0.782467 -1.929083 3.435378 ESP Fit Center 6539 is at 2.237363 -3.976579 3.435378 ESP Fit Center 6540 is at 2.518904 -3.679360 3.435378 ESP Fit Center 6541 is at 2.729970 -3.328566 3.435378 ESP Fit Center 6542 is at 2.860690 -2.940601 3.435378 ESP Fit Center 6543 is at 3.204198 -2.533605 3.155904 ESP Fit Center 6544 is at 3.164576 -2.118670 3.155904 ESP Fit Center 6545 is at -0.937089 -1.528940 3.155904 ESP Fit Center 6546 is at 2.283469 -4.319569 3.155904 ESP Fit Center 6547 is at 2.598483 -4.046609 3.155904 ESP Fit Center 6548 is at 2.856145 -3.718964 3.155904 ESP Fit Center 6549 is at 3.047144 -3.348478 3.155904 ESP Fit Center 6550 is at 3.164576 -2.948540 3.155904 ESP Fit Center 6551 is at 3.462600 -2.533605 2.838285 ESP Fit Center 6552 is at 3.427346 -2.119399 2.838285 ESP Fit Center 6553 is at 2.296720 -4.620626 2.838285 ESP Fit Center 6554 is at 2.630944 -4.373435 2.838285 ESP Fit Center 6555 is at 2.918585 -4.073316 2.838285 ESP Fit Center 6556 is at 2.220964 -4.906940 2.488439 ESP Fit Center 6557 is at 2.577348 -4.688548 2.488439 ESP Fit Center 6558 is at 2.117258 -5.135224 2.112883 ESP Fit Center 6559 is at 2.484275 -4.946527 2.112883 ESP Fit Center 6560 is at 1.919351 -5.327098 1.718612 ESP Fit Center 6561 is at 2.299297 -5.173590 1.718612 ESP Fit Center 6562 is at 1.531420 -5.481141 1.312971 ESP Fit Center 6563 is at 1.936580 -5.380123 1.312971 ESP Fit Center 6564 is at 2.323738 -5.223701 1.312971 ESP Fit Center 6565 is at 0.698836 -5.510215 0.903517 ESP Fit Center 6566 is at 1.116144 -5.524788 0.903517 ESP Fit Center 6567 is at 1.531420 -5.481141 0.903517 ESP Fit Center 6568 is at 1.936580 -5.380123 0.903517 ESP Fit Center 6569 is at 0.704664 -5.454767 0.497876 ESP Fit Center 6570 is at 1.114199 -5.469068 0.497876 ESP Fit Center 6571 is at 1.521738 -5.426234 0.497876 ESP Fit Center 6572 is at 1.919351 -5.327098 0.497876 ESP Fit Center 6573 is at 1.726678 -5.268471 0.103605 ESP Fit Center 6574 is at 2.117258 -5.135224 0.103605 ESP Fit Center 6575 is at -0.672689 -5.275247 0.515893 ESP Fit Center 6576 is at -0.278318 -5.421306 0.515893 ESP Fit Center 6577 is at 0.137381 -5.484989 0.515893 ESP Fit Center 6578 is at 0.557390 -5.463688 0.515893 ESP Fit Center 6579 is at -1.234229 -5.113609 0.136741 ESP Fit Center 6580 is at -0.884978 -5.362310 0.136741 ESP Fit Center 6581 is at -0.494971 -5.540420 0.136741 ESP Fit Center 6582 is at -0.078304 -5.641502 0.136741 ESP Fit Center 6583 is at 0.349963 -5.661903 0.136741 ESP Fit Center 6584 is at 0.774351 -5.600885 0.136741 ESP Fit Center 6585 is at 1.179523 -5.460654 0.136741 ESP Fit Center 6586 is at -1.390700 -5.117549 -0.267352 ESP Fit Center 6587 is at -1.059413 -5.381741 -0.267352 ESP Fit Center 6588 is at -0.686277 -5.582535 -0.267352 ESP Fit Center 6589 is at -0.283284 -5.713475 -0.267352 ESP Fit Center 6590 is at 0.136613 -5.770354 -0.267352 ESP Fit Center 6591 is at 0.559919 -5.751343 -0.267352 ESP Fit Center 6592 is at 0.973027 -5.657054 -0.267352 ESP Fit Center 6593 is at 1.362660 -5.490517 -0.267352 ESP Fit Center 6594 is at 1.716295 -5.257084 -0.267352 ESP Fit Center 6595 is at -1.595853 -4.951886 -0.684107 ESP Fit Center 6596 is at -1.300037 -5.247702 -0.684107 ESP Fit Center 6597 is at -0.957347 -5.487656 -0.684107 ESP Fit Center 6598 is at -0.578195 -5.664458 -0.684107 ESP Fit Center 6599 is at -0.174102 -5.772734 -0.684107 ESP Fit Center 6600 is at 0.242653 -5.809195 -0.684107 ESP Fit Center 6601 is at 0.659409 -5.772734 -0.684107 ESP Fit Center 6602 is at 1.063502 -5.664458 -0.684107 ESP Fit Center 6603 is at 1.442653 -5.487656 -0.684107 ESP Fit Center 6604 is at 1.785343 -5.247702 -0.684107 ESP Fit Center 6605 is at 2.081160 -4.951886 -0.684107 ESP Fit Center 6606 is at -1.669490 -4.798449 -1.100863 ESP Fit Center 6607 is at -1.390700 -5.117549 -1.100863 ESP Fit Center 6608 is at -1.059413 -5.381741 -1.100863 ESP Fit Center 6609 is at -0.686277 -5.582535 -1.100863 ESP Fit Center 6610 is at -0.283284 -5.713475 -1.100863 ESP Fit Center 6611 is at 0.136613 -5.770354 -1.100863 ESP Fit Center 6612 is at 0.559919 -5.751343 -1.100863 ESP Fit Center 6613 is at 0.973027 -5.657054 -1.100863 ESP Fit Center 6614 is at 1.362660 -5.490517 -1.100863 ESP Fit Center 6615 is at 1.716295 -5.257084 -1.100863 ESP Fit Center 6616 is at 2.022567 -4.964259 -1.100863 ESP Fit Center 6617 is at 2.271630 -4.621453 -1.100863 ESP Fit Center 6618 is at 2.455480 -4.239683 -1.100863 ESP Fit Center 6619 is at -1.530103 -4.803306 -1.504956 ESP Fit Center 6620 is at -1.234229 -5.113609 -1.504956 ESP Fit Center 6621 is at -0.884978 -5.362310 -1.504956 ESP Fit Center 6622 is at -0.494971 -5.540420 -1.504956 ESP Fit Center 6623 is at -0.078304 -5.641502 -1.504956 ESP Fit Center 6624 is at 0.349963 -5.661903 -1.504956 ESP Fit Center 6625 is at 0.774351 -5.600885 -1.504956 ESP Fit Center 6626 is at 1.179523 -5.460654 -1.504956 ESP Fit Center 6627 is at 1.550834 -5.246278 -1.504956 ESP Fit Center 6628 is at 1.874863 -4.965505 -1.504956 ESP Fit Center 6629 is at 2.139901 -4.628482 -1.504956 ESP Fit Center 6630 is at 2.336366 -4.247392 -1.504956 ESP Fit Center 6631 is at -1.334396 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Center 6739 is at -1.134137 -3.688980 -2.660649 ESP Fit Center 6740 is at -2.971506 -1.908824 -2.900604 ESP Fit Center 6741 is at -3.043875 -2.319248 -2.900604 ESP Fit Center 6742 is at -2.971506 -2.729673 -2.900604 ESP Fit Center 6743 is at -2.763128 -3.090594 -2.900604 ESP Fit Center 6744 is at -2.443875 -3.358479 -2.900604 ESP Fit Center 6745 is at -2.052253 -3.501018 -2.900604 ESP Fit Center 6746 is at -1.635497 -3.501018 -2.900604 ESP Fit Center 6747 is at -1.243875 -3.358479 -2.900604 ESP Fit Center 6748 is at -0.924621 -3.090594 -2.900604 ESP Fit Center 6749 is at -2.254299 -1.608373 -3.077405 ESP Fit Center 6750 is at -2.554750 -1.908824 -3.077405 ESP Fit Center 6751 is at -2.664723 -2.319248 -3.077405 ESP Fit Center 6752 is at -2.554750 -2.729673 -3.077405 ESP Fit Center 6753 is at -2.254299 -3.030124 -3.077405 ESP Fit Center 6754 is at -1.843875 -3.140097 -3.077405 ESP Fit Center 6755 is at -1.433451 -3.030124 -3.077405 ESP Fit Center 6756 is at -1.132999 -2.729673 -3.077405 ESP Fit Center 6757 is at -1.427119 -2.319248 -3.185681 ESP Fit Center 6758 is at -2.052253 -1.958327 -3.185681 ESP Fit Center 6759 is at -2.260630 -2.319248 -3.185681 ESP Fit Center 6760 is at -2.052253 -2.680169 -3.185681 ESP Fit Center 6761 is at -1.635497 -2.680169 -3.185681 ESP Fit Center 6762 is at -1.843875 -2.319248 -3.222143 ESP Fit Center 6763 is at -1.668675 -2.206933 3.319831 ESP Fit Center 6764 is at -1.251919 -2.206933 3.283370 ESP Fit Center 6765 is at -1.460297 -1.846012 3.283370 ESP Fit Center 6766 is at -1.877052 -1.846012 3.283370 ESP Fit Center 6767 is at -2.085430 -2.206933 3.283370 ESP Fit Center 6768 is at -1.877052 -2.567854 3.283370 ESP Fit Center 6769 is at -1.460297 -2.567854 3.283370 ESP Fit Center 6770 is at -1.258251 -1.496057 3.175094 ESP Fit Center 6771 is at -1.668675 -1.386085 3.175094 ESP Fit Center 6772 is at -2.489523 -2.206933 3.175094 ESP Fit Center 6773 is at -2.379550 -2.617357 3.175094 ESP Fit Center 6774 is at -2.079099 -2.917808 3.175094 ESP Fit Center 6775 is at -1.668675 -3.027781 3.175094 ESP Fit Center 6776 is at -1.068675 -1.167702 2.998292 ESP Fit Center 6777 is at -1.460297 -1.025164 2.998292 ESP Fit Center 6778 is at -2.796306 -2.617357 2.998292 ESP Fit Center 6779 is at -2.587928 -2.978278 2.998292 ESP Fit Center 6780 is at -2.268675 -3.246163 2.998292 ESP Fit Center 6781 is at -1.877052 -3.388702 2.998292 ESP Fit Center 6782 is at -3.083648 -2.821542 2.758338 ESP Fit Center 6783 is at -2.865357 -3.180506 2.758338 ESP Fit Center 6784 is at -2.558314 -3.467264 2.758338 ESP Fit Center 6785 is at -2.185290 -3.660550 2.758338 ESP Fit Center 6786 is at -1.773952 -3.746027 2.758338 ESP Fit Center 6787 is at -3.204725 -3.217209 2.462522 ESP Fit Center 6788 is at -2.930334 -3.544214 2.462522 ESP Fit Center 6789 is at -2.587928 -3.799126 2.462522 ESP Fit Center 6790 is at -2.195964 -3.968203 2.462522 ESP Fit Center 6791 is at -1.775574 -4.042329 2.462522 ESP Fit Center 6792 is at -3.485970 -3.215614 2.119831 ESP Fit Center 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-4.451885 ESP Fit Center 6902 is at 0.073780 0.439150 -4.451885 ESP Fit Center 6903 is at -0.336644 0.549123 -4.451885 ESP Fit Center 6904 is at -0.747069 0.439150 -4.451885 ESP Fit Center 6905 is at -1.047520 0.138699 -4.451885 ESP Fit Center 6906 is at -1.157493 -0.271726 -4.451885 ESP Fit Center 6907 is at -1.047520 -0.682150 -4.451885 ESP Fit Center 6908 is at -0.747069 -0.982601 -4.451885 ESP Fit Center 6909 is at -0.336644 -1.092574 -4.451885 ESP Fit Center 6910 is at 0.073780 -0.982601 -4.451885 ESP Fit Center 6911 is at 0.374231 -0.682150 -4.451885 ESP Fit Center 6912 is at 0.080111 -0.271726 -4.560161 ESP Fit Center 6913 is at -0.128267 0.089195 -4.560161 ESP Fit Center 6914 is at -0.545022 0.089195 -4.560161 ESP Fit Center 6915 is at -0.753400 -0.271726 -4.560161 ESP Fit Center 6916 is at -0.545022 -0.632647 -4.560161 ESP Fit Center 6917 is at -0.128267 -0.632647 -4.560161 ESP Fit Center 6918 is at -0.336644 -0.271726 -4.596623 ESP Fit Center 6919 is at 2.218126 3.159886 -2.640960 ESP Fit Center 6920 is at 3.118418 2.474650 -3.020112 ESP Fit Center 6921 is at 2.785859 2.732070 -3.020112 ESP Fit Center 6922 is at 2.408288 2.917277 -3.020112 ESP Fit Center 6923 is at 2.001164 3.022689 -3.020112 ESP Fit Center 6924 is at 1.581155 3.043989 -3.020112 ESP Fit Center 6925 is at 3.524934 0.968196 -3.362802 ESP Fit Center 6926 is at 3.475377 1.392185 -3.362802 ESP Fit Center 6927 is at 3.329377 1.793316 -3.362802 ESP Fit Center 6928 is at 3.094805 2.149965 -3.362802 ESP Fit Center 6929 is at 2.784308 2.442905 -3.362802 ESP Fit Center 6930 is at 2.414623 2.656343 -3.362802 ESP Fit Center 6931 is at 2.005681 2.778772 -3.362802 ESP Fit Center 6932 is at 1.579528 2.803592 -3.362802 ESP Fit Center 6933 is at 1.159138 2.729466 -3.362802 ESP Fit Center 6934 is at 2.414623 -0.719950 -3.362802 ESP Fit Center 6935 is at 3.229118 0.968196 -3.658618 ESP Fit Center 6936 is at 3.171911 1.384409 -3.658618 ESP Fit Center 6937 is at 3.004532 1.769753 -3.658618 ESP Fit Center 6938 is at 2.739396 2.095650 -3.658618 ESP Fit Center 6939 is at 2.396165 2.337928 -3.658618 ESP Fit Center 6940 is at 2.000297 2.478620 -3.658618 ESP Fit Center 6941 is at 1.581151 2.507290 -3.658618 ESP Fit Center 6942 is at 1.169812 2.421813 -3.658618 ESP Fit Center 6943 is at 2.000297 -0.542227 -3.658618 ESP Fit Center 6944 is at 2.396165 -0.401536 -3.658618 ESP Fit Center 6945 is at 2.739396 -0.159257 -3.658618 ESP Fit Center 6946 is at 3.004532 0.166639 -3.658618 ESP Fit Center 6947 is at 3.171911 0.551983 -3.658618 ESP Fit Center 6948 is at 2.886428 0.968196 -3.898573 ESP Fit Center 6949 is at 2.814059 1.378620 -3.898573 ESP Fit Center 6950 is at 2.605681 1.739541 -3.898573 ESP Fit Center 6951 is at 2.286428 2.007427 -3.898573 ESP Fit Center 6952 is at 1.894805 2.149965 -3.898573 ESP Fit Center 6953 is at 1.478050 2.149965 -3.898573 ESP Fit Center 6954 is at 1.086428 2.007427 -3.898573 ESP Fit Center 6955 is at 0.767174 1.739541 -3.898573 ESP Fit Center 6956 is at 1.478050 -0.213573 -3.898573 ESP Fit Center 6957 is at 1.894805 -0.213573 -3.898573 ESP Fit Center 6958 is at 2.286428 -0.071034 -3.898573 ESP Fit Center 6959 is at 2.605681 0.196851 -3.898573 ESP Fit Center 6960 is at 2.814059 0.557772 -3.898573 ESP Fit Center 6961 is at 2.507276 0.968196 -4.075374 ESP Fit Center 6962 is at 2.397303 1.378620 -4.075374 ESP Fit Center 6963 is at 2.096852 1.679072 -4.075374 ESP Fit Center 6964 is at 1.686428 1.789044 -4.075374 ESP Fit Center 6965 is at 1.276003 1.679072 -4.075374 ESP Fit Center 6966 is at 0.975552 1.378620 -4.075374 ESP Fit Center 6967 is at 0.865579 0.968196 -4.075374 ESP Fit Center 6968 is at 0.975552 0.557772 -4.075374 ESP Fit Center 6969 is at 1.276003 0.257321 -4.075374 ESP Fit Center 6970 is at 1.686428 0.147348 -4.075374 ESP Fit Center 6971 is at 2.096852 0.257321 -4.075374 ESP Fit Center 6972 is at 2.397303 0.557772 -4.075374 ESP Fit Center 6973 is at 2.103183 0.968196 -4.183650 ESP Fit Center 6974 is at 1.894805 1.329117 -4.183650 ESP Fit Center 6975 is at 1.478050 1.329117 -4.183650 ESP Fit Center 6976 is at 1.269672 0.968196 -4.183650 ESP Fit Center 6977 is at 1.478050 0.607275 -4.183650 ESP Fit Center 6978 is at 1.894805 0.607275 -4.183650 ESP Fit Center 6979 is at 1.686428 0.968196 -4.220112 ESP Fit Center 6980 is at -0.231012 2.824178 1.078222 ESP Fit Center 6981 is at 0.263711 3.324042 0.838268 ESP Fit Center 6982 is at -0.147628 3.238564 0.838268 ESP Fit Center 6983 is at 0.688241 3.595523 0.542452 ESP Fit Center 6984 is at 0.262088 3.620344 0.542452 ESP Fit Center 6985 is at -0.158302 3.546218 0.542452 ESP Fit Center 6986 is at -0.550265 3.377141 0.542452 ESP Fit Center 6987 is at 1.090848 3.734029 0.199761 ESP Fit Center 6988 is at 0.683725 3.839441 0.199761 ESP Fit Center 6989 is at 0.263716 3.860741 0.199761 ESP Fit Center 6990 is at -0.151984 3.797058 0.199761 ESP Fit Center 6991 is at -0.546354 3.650999 0.199761 ESP Fit Center 6992 is at 1.305858 3.836406 -0.179390 ESP Fit Center 6993 is at 0.900686 3.976638 -0.179390 ESP Fit Center 6994 is at 0.476298 4.037656 -0.179390 ESP Fit Center 6995 is at 0.048031 4.017255 -0.179390 ESP Fit Center 6996 is at -0.368636 3.916172 -0.179390 ESP Fit Center 6997 is at -0.758643 3.738062 -0.179390 ESP Fit Center 6998 is at 1.488995 3.866269 -0.583483 ESP Fit Center 6999 is at 1.099361 4.032807 -0.583483 ESP Fit Center 7000 is at 0.686253 4.127096 -0.583483 ESP Fit Center 7001 is at 0.262948 4.146106 -0.583483 ESP Fit Center 7002 is at -0.156949 4.089227 -0.583483 ESP Fit Center 7003 is at -0.559942 3.958287 -0.583483 ESP Fit Center 7004 is at -0.933078 3.757494 -0.583483 ESP Fit Center 7005 is at 1.568988 3.863409 -1.000239 ESP Fit Center 7006 is at 1.189836 4.040210 -1.000239 ESP Fit Center 7007 is at 0.785744 4.148486 -1.000239 ESP Fit Center 7008 is at 0.368988 4.184948 -1.000239 ESP Fit Center 7009 is at -0.047768 4.148486 -1.000239 ESP Fit Center 7010 is at -0.451860 4.040210 -1.000239 ESP Fit Center 7011 is at -0.831012 3.863409 -1.000239 ESP Fit Center 7012 is at -1.173702 3.623454 -1.000239 ESP Fit Center 7013 is at 1.488995 3.866269 -1.416994 ESP Fit Center 7014 is at 1.099361 4.032807 -1.416994 ESP Fit Center 7015 is at 0.686253 4.127096 -1.416994 ESP Fit Center 7016 is at 0.262948 4.146106 -1.416994 ESP Fit Center 7017 is at -0.156949 4.089227 -1.416994 ESP Fit Center 7018 is at -0.559942 3.958287 -1.416994 ESP Fit Center 7019 is at -0.933078 3.757494 -1.416994 ESP Fit Center 7020 is at -1.264365 3.493301 -1.416994 ESP Fit Center 7021 is at -1.543155 3.174201 -1.416994 ESP Fit Center 7022 is at 1.305858 3.836406 -1.821087 ESP Fit Center 7023 is at 0.900686 3.976638 -1.821087 ESP Fit Center 7024 is at 0.476298 4.037656 -1.821087 ESP Fit Center 7025 is at 0.048031 4.017255 -1.821087 ESP Fit Center 7026 is at -0.368636 3.916172 -1.821087 ESP Fit Center 7027 is at -0.758643 3.738062 -1.821087 ESP Fit Center 7028 is at -1.107895 3.489361 -1.821087 ESP Fit Center 7029 is at -1.403768 3.179058 -1.821087 ESP Fit Center 7030 is at 1.090848 3.734029 -2.200239 ESP Fit Center 7031 is at 0.683725 3.839441 -2.200239 ESP Fit Center 7032 is at 0.263716 3.860741 -2.200239 ESP Fit Center 7033 is at -0.151984 3.797058 -2.200239 ESP Fit Center 7034 is at -0.546354 3.650999 -2.200239 ESP Fit Center 7035 is at -0.903251 3.428544 -2.200239 ESP Fit Center 7036 is at -1.208061 3.138800 -2.200239 ESP Fit Center 7037 is at -1.448307 2.793629 -2.200239 ESP Fit Center 7038 is at 1.097183 3.473094 -2.542929 ESP Fit Center 7039 is at 0.688241 3.595523 -2.542929 ESP Fit Center 7040 is at 0.262088 3.620344 -2.542929 ESP Fit Center 7041 is at -0.158302 3.546218 -2.542929 ESP Fit Center 7042 is at -0.550265 3.377141 -2.542929 ESP Fit Center 7043 is at -0.892672 3.122229 -2.542929 ESP Fit Center 7044 is at -1.167062 2.795224 -2.542929 ESP Fit Center 7045 is at -1.358643 2.413754 -2.542929 ESP Fit Center 7046 is at 0.682857 3.295371 -2.838745 ESP Fit Center 7047 is at 0.263711 3.324042 -2.838745 ESP Fit Center 7048 is at 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-0.140383 ESP Fit Center 7067 is at 5.267261 -2.566683 -0.140383 ESP Fit Center 7068 is at 5.579267 -2.288625 -0.140383 ESP Fit Center 7069 is at 5.845170 -1.966198 -0.140383 ESP Fit Center 7070 is at 6.058739 -1.606960 -0.140383 ESP Fit Center 7071 is at 4.233705 -3.117859 -0.554197 ESP Fit Center 7072 is at 4.632483 -2.994852 -0.554197 ESP Fit Center 7073 is at 5.008473 -2.813785 -0.554197 ESP Fit Center 7074 is at 5.353278 -2.578701 -0.554197 ESP Fit Center 7075 is at 5.659194 -2.294852 -0.554197 ESP Fit Center 7076 is at 5.919388 -1.968580 -0.554197 ESP Fit Center 7077 is at 6.128047 -1.607171 -0.554197 ESP Fit Center 7078 is at 6.280510 -1.218701 -0.554197 ESP Fit Center 7079 is at 4.233705 -3.117859 -0.972685 ESP Fit Center 7080 is at 4.632483 -2.994852 -0.972685 ESP Fit Center 7081 is at 5.008473 -2.813785 -0.972685 ESP Fit Center 7082 is at 5.353278 -2.578701 -0.972685 ESP Fit Center 7083 is at 5.659194 -2.294852 -0.972685 ESP Fit Center 7084 is at 5.919388 -1.968580 -0.972685 ESP Fit Center 7085 is at 6.128047 -1.607171 -0.972685 ESP Fit Center 7086 is at 6.280510 -1.218701 -0.972685 ESP Fit Center 7087 is at 6.373373 -0.811845 -0.972685 ESP Fit Center 7088 is at 6.342186 -0.395694 -1.386500 ESP Fit Center 7089 is at 4.132117 -3.075560 -1.386500 ESP Fit Center 7090 is at 4.535106 -2.964816 -1.386500 ESP Fit Center 7091 is at 4.916467 -2.793855 -1.386500 ESP Fit Center 7092 is at 5.267261 -2.566683 -1.386500 ESP Fit Center 7093 is at 5.579267 -2.288625 -1.386500 ESP Fit Center 7094 is at 5.845170 -1.966198 -1.386500 ESP Fit Center 7095 is at 6.058739 -1.606960 -1.386500 ESP Fit Center 7096 is at 6.214968 -1.219330 -1.386500 ESP Fit Center 7097 is at 6.310194 -0.812396 -1.386500 ESP Fit Center 7098 is at 6.218835 -0.395694 -1.786396 ESP Fit Center 7099 is at 6.186745 0.012044 -1.786396 ESP Fit Center 7100 is at 4.020126 -2.970051 -1.786396 ESP Fit Center 7101 is at 4.417824 -2.874572 -1.786396 ESP Fit Center 7102 is at 4.795690 -2.718055 -1.786396 ESP Fit Center 7103 is at 5.144419 -2.504353 -1.786396 ESP Fit Center 7104 is at 5.455424 -2.238730 -1.786396 ESP Fit Center 7105 is at 5.721048 -1.927725 -1.786396 ESP Fit Center 7106 is at 5.934749 -1.578996 -1.786396 ESP Fit Center 7107 is at 6.091266 -1.201130 -1.786396 ESP Fit Center 7108 is at 6.186745 -0.803432 -1.786396 ESP Fit Center 7109 is at 6.037259 -0.395694 -2.163441 ESP Fit Center 7110 is at 6.002380 0.014111 -2.163441 ESP Fit Center 7111 is at 3.715303 -2.818380 -2.163441 ESP Fit Center 7112 is at 4.123258 -2.766139 -2.163441 ESP Fit Center 7113 is at 4.516517 -2.645705 -2.163441 ESP Fit Center 7114 is at 4.883766 -2.460542 -2.163441 ESP Fit Center 7115 is at 5.214439 -2.215978 -2.163441 ESP Fit Center 7116 is at 5.499025 -1.919046 -2.163441 ESP Fit Center 7117 is at 5.729335 -1.578291 -2.163441 ESP Fit Center 7118 is at 5.898744 -1.203515 -2.163441 ESP Fit Center 7119 is at 6.002380 -0.805499 -2.163441 ESP Fit Center 7120 is at 5.801516 -0.395694 -2.509213 ESP Fit Center 7121 is at 5.761956 0.018601 -2.509213 ESP Fit Center 7122 is at 5.644705 0.417923 -2.509213 ESP Fit Center 7123 is at 3.716551 -2.582343 -2.509213 ESP Fit Center 7124 is at 4.128495 -2.523114 -2.509213 ESP Fit Center 7125 is at 4.521785 -2.386995 -2.509213 ESP Fit Center 7126 is at 4.882207 -2.178905 -2.509213 ESP Fit Center 7127 is at 5.196735 -1.906365 -2.509213 ESP Fit Center 7128 is at 5.454000 -1.579226 -2.509213 ESP Fit Center 7129 is at 5.644705 -1.209311 -2.509213 ESP Fit Center 7130 is at 5.761956 -0.809989 -2.509213 ESP Fit Center 7131 is at 5.516872 -0.395694 -2.815986 ESP Fit Center 7132 is at 5.472346 0.013714 -2.815986 ESP Fit Center 7133 is at 5.340851 0.403978 -2.815986 ESP Fit Center 7134 is at 3.304277 -2.275089 -2.815986 ESP Fit Center 7135 is at 3.715495 -2.297385 -2.815986 ESP Fit Center 7136 is at 4.121892 -2.230759 -2.815986 ESP Fit Center 7137 is at 4.504464 -2.078328 -2.815986 ESP Fit Center 7138 is at 4.845325 -1.847219 -2.815986 ESP Fit Center 7139 is at 5.128534 -1.548238 -2.815986 ESP Fit Center 7140 is at 5.340851 -1.195366 -2.815986 ESP Fit Center 7141 is at 5.472346 -0.805102 -2.815986 ESP Fit Center 7142 is at 5.189684 -0.395694 -3.076910 ESP Fit Center 7143 is at 5.135939 0.012540 -3.076910 ESP Fit Center 7144 is at 4.978367 0.392954 -3.076910 ESP Fit Center 7145 is at 4.727705 0.719623 -3.076910 ESP Fit Center 7146 is at 2.823740 -1.761673 -3.076910 ESP Fit Center 7147 is at 3.204154 -1.919245 -3.076910 ESP Fit Center 7148 is at 3.612388 -1.972990 -3.076910 ESP Fit Center 7149 is at 4.020622 -1.919245 -3.076910 ESP Fit Center 7150 is at 4.401036 -1.761673 -3.076910 ESP Fit Center 7151 is at 4.727705 -1.511011 -3.076910 ESP Fit Center 7152 is at 4.978367 -1.184342 -3.076910 ESP Fit Center 7153 is at 5.135939 -0.803928 -3.076910 ESP Fit Center 7154 is at 4.827263 -0.395694 -3.286154 ESP Fit Center 7155 is at 4.753997 0.019818 -3.286154 ESP Fit Center 7156 is at 4.543036 0.385212 -3.286154 ESP Fit Center 7157 is at 4.219825 0.656418 -3.286154 ESP Fit Center 7158 is at 3.823349 0.800724 -3.286154 ESP Fit Center 7159 is at 2.470780 -0.811206 -3.286154 ESP Fit Center 7160 is at 2.681740 -1.176600 -3.286154 ESP Fit Center 7161 is at 3.004951 -1.447806 -3.286154 ESP Fit Center 7162 is at 3.401427 -1.592112 -3.286154 ESP Fit Center 7163 is at 3.823349 -1.592112 -3.286154 ESP Fit Center 7164 is at 4.219825 -1.447806 -3.286154 ESP Fit Center 7165 is at 4.543036 -1.176600 -3.286154 ESP Fit Center 7166 is at 4.753997 -0.811206 -3.286154 ESP Fit Center 7167 is at 4.437703 -0.395694 -3.439045 ESP Fit Center 7168 is at 4.327131 0.016963 -3.439045 ESP Fit Center 7169 is at 4.025045 0.319049 -3.439045 ESP Fit Center 7170 is at 3.612388 0.429621 -3.439045 ESP Fit Center 7171 is at 2.897645 -0.808351 -3.439045 ESP Fit Center 7172 is at 3.199731 -1.110437 -3.439045 ESP Fit Center 7173 is at 3.612388 -1.221008 -3.439045 ESP Fit Center 7174 is at 4.025045 -1.110437 -3.439045 ESP Fit Center 7175 is at 4.327131 -0.808351 -3.439045 ESP Fit Center 7176 is at 4.029707 -0.395694 -3.532168 ESP Fit Center 7177 is at 3.821047 -0.034286 -3.532168 ESP Fit Center 7178 is at 3.403729 -0.034286 -3.532168 ESP Fit Center 7179 is at 3.195070 -0.395694 -3.532168 ESP Fit Center 7180 is at 3.403729 -0.757102 -3.532168 ESP Fit Center 7181 is at 3.821047 -0.757102 -3.532168 ESP Fit Center 7182 is at 3.612388 -0.395694 -3.563441 ESP Fit Center 7183 is at 3.236631 -3.386124 -1.128951 ESP Fit Center 7184 is at 3.649739 -3.291834 -1.128951 ESP Fit Center 7185 is at 3.026675 -3.296683 -1.533043 ESP Fit Center 7186 is at 3.451064 -3.235666 -1.533043 ESP Fit Center 7187 is at 3.856235 -3.095434 -1.533043 ESP Fit Center 7188 is at 3.234102 -3.098468 -1.912195 ESP Fit Center 7189 is at 3.641226 -2.993057 -1.912195 ESP Fit Center 7190 is at 3.238619 -2.854551 -2.254885 ESP Fit Center 7191 is at 3.233235 -2.554399 -2.550702 ESP Fit Center 7192 is at 0.555853 -3.263785 4.174689 ESP Fit Center 7193 is at 0.972609 -3.263785 4.138228 ESP Fit Center 7194 is at 0.764231 -2.902864 4.138228 ESP Fit Center 7195 is at 0.347475 -2.902864 4.138228 ESP Fit Center 7196 is at 0.139097 -3.263785 4.138228 ESP Fit Center 7197 is at 0.347475 -3.624706 4.138228 ESP Fit Center 7198 is at 0.764231 -3.624706 4.138228 ESP Fit Center 7199 is at 1.376701 -3.263785 4.029951 ESP Fit Center 7200 is at 0.145429 -2.552910 4.029951 ESP Fit Center 7201 is at -0.155023 -2.853361 4.029951 ESP Fit Center 7202 is at -0.264995 -3.263785 4.029951 ESP Fit Center 7203 is at -0.155023 -3.674209 4.029951 ESP Fit Center 7204 is at 0.145429 -3.974661 4.029951 ESP Fit Center 7205 is at 0.555853 -4.084634 4.029951 ESP Fit Center 7206 is at 0.966277 -3.974661 4.029951 ESP Fit Center 7207 is at 1.266728 -3.674209 4.029951 ESP Fit Center 7208 is at -0.363400 -2.492440 3.853150 ESP Fit Center 7209 is at -0.571778 -2.853361 3.853150 ESP Fit Center 7210 is at -0.644147 -3.263785 3.853150 ESP Fit Center 7211 is at -0.571778 -3.674209 3.853150 ESP Fit Center 7212 is at -0.363400 -4.035130 3.853150 ESP Fit Center 7213 is at -0.044147 -4.303016 3.853150 ESP Fit Center 7214 is at 0.347475 -4.445555 3.853150 ESP Fit Center 7215 is at 0.764231 -4.445555 3.853150 ESP Fit Center 7216 is at 1.155853 -4.303016 3.853150 ESP Fit Center 7217 is at 1.475106 -4.035130 3.853150 ESP Fit Center 7218 is at 1.683484 -3.674209 3.853150 ESP Fit Center 7219 is at -0.640829 -2.290212 3.613196 ESP Fit Center 7220 is at -0.859120 -2.649176 3.613196 ESP Fit Center 7221 is at -0.972469 -3.053722 3.613196 ESP Fit Center 7222 is at -0.972469 -3.473848 3.613196 ESP Fit Center 7223 is at -0.859120 -3.878395 3.613196 ESP Fit Center 7224 is at -0.640829 -4.237358 3.613196 ESP Fit Center 7225 is at -0.333786 -4.524117 3.613196 ESP Fit Center 7226 is at 0.039237 -4.717402 3.613196 ESP Fit Center 7227 is at 0.450576 -4.802879 3.613196 ESP Fit Center 7228 is at 0.869723 -4.774209 3.613196 ESP Fit Center 7229 is at 1.265591 -4.633517 3.613196 ESP Fit Center 7230 is at 1.608821 -4.391239 3.613196 ESP Fit Center 7231 is at 1.873957 -4.065342 3.613196 ESP Fit Center 7232 is at -1.171778 -2.634979 3.317379 ESP Fit Center 7233 is at -1.270222 -3.050348 3.317379 ESP Fit Center 7234 is at -1.270222 -3.477223 3.317379 ESP Fit Center 7235 is at -1.171778 -3.892592 3.317379 ESP Fit Center 7236 is at -0.980197 -4.274061 3.317379 ESP Fit Center 7237 is at -0.705807 -4.601067 3.317379 ESP Fit Center 7238 is at -0.363400 -4.855979 3.317379 ESP Fit Center 7239 is at 0.028563 -5.025055 3.317379 ESP Fit Center 7240 is at 0.448953 -5.099181 3.317379 ESP Fit Center 7241 is at 0.875106 -5.074361 3.317379 ESP Fit Center 7242 is at 1.284048 -4.951932 3.317379 ESP Fit Center 7243 is at 1.653733 -4.738494 3.317379 ESP Fit Center 7244 is at 1.964231 -4.445555 3.317379 ESP Fit Center 7245 is at -1.511944 -3.474060 2.974689 ESP Fit Center 7246 is at -1.427288 -3.886000 2.974689 ESP Fit Center 7247 is at -1.261442 -4.272466 2.974689 ESP Fit Center 7248 is at -1.021196 -4.617638 2.974689 ESP Fit Center 7249 is at -0.716385 -4.907382 2.974689 ESP Fit Center 7250 is at -0.359489 -5.129837 2.974689 ESP Fit Center 7251 is at 0.034881 -5.275896 2.974689 ESP Fit Center 7252 is at 0.450581 -5.339579 2.974689 ESP Fit Center 7253 is at 0.870590 -5.318278 2.974689 ESP Fit Center 7254 is at 1.277713 -5.212866 2.974689 ESP Fit Center 7255 is at 1.655284 -5.027659 2.974689 ESP Fit Center 7256 is at 1.987844 -4.770239 2.974689 ESP Fit Center 7257 is at -1.448704 -4.297206 2.595538 ESP Fit Center 7258 is at -1.216903 -4.657896 2.595538 ESP Fit Center 7259 is at -0.921030 -4.968199 2.595538 ESP Fit Center 7260 is at -0.571778 -5.216900 2.595538 ESP Fit Center 7261 is at -0.181771 -5.395010 2.595538 ESP Fit Center 7262 is at 0.234896 -5.496092 2.595538 ESP Fit Center 7263 is at 0.663163 -5.516493 2.595538 ESP Fit Center 7264 is at 1.087551 -5.455475 2.595538 ESP Fit Center 7265 is at 1.492723 -5.315244 2.595538 ESP Fit Center 7266 is at 1.864033 -5.100868 2.595538 ESP Fit Center 7267 is at -1.573622 -4.289286 2.191445 ESP Fit Center 7268 is at -1.356290 -4.653038 2.191445 ESP Fit Center 7269 is at -1.077500 -4.972139 2.191445 ESP Fit Center 7270 is at -0.746213 -5.236331 2.191445 ESP Fit Center 7271 is at -0.373077 -5.437125 2.191445 ESP Fit Center 7272 is at 0.029916 -5.568065 2.191445 ESP Fit Center 7273 is at 0.449813 -5.624944 2.191445 ESP Fit Center 7274 is at 0.873118 -5.605933 2.191445 ESP Fit Center 7275 is at 1.286227 -5.511644 2.191445 ESP Fit Center 7276 is at 1.675860 -5.345107 2.191445 ESP Fit Center 7277 is at -1.522608 -4.463785 1.774689 ESP Fit Center 7278 is at -1.282654 -4.806476 1.774689 ESP Fit Center 7279 is at -0.986837 -5.102292 1.774689 ESP Fit Center 7280 is at -0.644147 -5.342246 1.774689 ESP Fit Center 7281 is at -0.264995 -5.519048 1.774689 ESP Fit Center 7282 is at 0.139097 -5.627324 1.774689 ESP Fit Center 7283 is at 0.555853 -5.663785 1.774689 ESP Fit Center 7284 is at 0.972609 -5.627324 1.774689 ESP Fit Center 7285 is at 1.376701 -5.519048 1.774689 ESP Fit Center 7286 is at -1.356290 -4.653038 1.357934 ESP Fit Center 7287 is at -1.077500 -4.972139 1.357934 ESP Fit Center 7288 is at -0.746213 -5.236331 1.357934 ESP Fit Center 7289 is at -0.373077 -5.437125 1.357934 ESP Fit Center 7290 is at 0.029916 -5.568065 1.357934 ESP Fit Center 7291 is at 0.449813 -5.624944 1.357934 ESP Fit Center 7292 is at 0.873118 -5.605933 1.357934 ESP Fit Center 7293 is at 1.286227 -5.511644 1.357934 ESP Fit Center 7294 is at -0.921030 -4.968199 0.953841 ESP Fit Center 7295 is at -0.571778 -5.216900 0.953841 ESP Fit Center 7296 is at -0.181771 -5.395010 0.953841 ESP Fit Center 7297 is at 0.234896 -5.496092 0.953841 ESP Fit Center 7298 is at 0.663163 -5.516493 0.953841 ESP Fit Center 7299 is at 1.061643 -1.575953 4.010704 ESP Fit Center 7300 is at 1.478398 -1.575953 3.974243 ESP Fit Center 7301 is at 1.270020 -1.215032 3.974243 ESP Fit Center 7302 is at 0.853265 -1.215032 3.974243 ESP Fit Center 7303 is at 0.644887 -1.575953 3.974243 ESP Fit Center 7304 is at 1.882491 -1.575953 3.865966 ESP Fit Center 7305 is at 1.772518 -1.165529 3.865966 ESP Fit Center 7306 is at 1.472067 -0.865077 3.865966 ESP Fit Center 7307 is at 1.061643 -0.755105 3.865966 ESP Fit Center 7308 is at 0.651218 -0.865077 3.865966 ESP Fit Center 7309 is at 0.350767 -1.165529 3.865966 ESP Fit Center 7310 is at 0.240794 -1.575953 3.865966 ESP Fit Center 7311 is at 2.261643 -1.575953 3.689165 ESP Fit Center 7312 is at 2.189274 -1.165529 3.689165 ESP Fit Center 7313 is at 1.980896 -0.804608 3.689165 ESP Fit Center 7314 is at 1.661643 -0.536722 3.689165 ESP Fit Center 7315 is at 1.270020 -0.394184 3.689165 ESP Fit Center 7316 is at 0.853265 -0.394184 3.689165 ESP Fit Center 7317 is at 0.461643 -0.536722 3.689165 ESP Fit Center 7318 is at 0.142389 -0.804608 3.689165 ESP Fit Center 7319 is at -0.065989 -1.165529 3.689165 ESP Fit Center 7320 is at 1.375512 -0.065529 3.449211 ESP Fit Center 7321 is at 0.956366 -0.036859 3.449211 ESP Fit Center 7322 is at 0.545027 -0.122336 3.449211 ESP Fit Center 7323 is at 0.172003 -0.315621 3.449211 ESP Fit Center 7324 is at -0.135040 -0.602380 3.449211 ESP Fit Center 7325 is at -0.353330 -0.961343 3.449211 ESP Fit Center 7326 is at -0.466679 -1.365890 3.449211 ESP Fit Center 7327 is at 0.954743 0.259443 3.153394 ESP Fit Center 7328 is at 0.534353 0.185317 3.153394 ESP Fit Center 7329 is at 0.142389 0.016241 3.153394 ESP Fit Center 7330 is at -0.200017 -0.238672 3.153394 ESP Fit Center 7331 is at -0.474407 -0.565677 3.153394 ESP Fit Center 7332 is at -0.665989 -0.947147 3.153394 ESP Fit Center 7333 is at 0.540671 0.436158 2.810704 ESP Fit Center 7334 is at 3.575032 -2.846415 2.747733 ESP Fit Center 7335 is at 3.085309 -3.973868 2.747733 ESP Fit Center 7336 is at 3.350446 -3.647972 2.747733 ESP Fit Center 7337 is at 3.517824 -3.262627 2.747733 ESP Fit Center 7338 is at 3.870848 -2.846415 2.451917 ESP Fit Center 7339 is at 3.821291 -2.422426 2.451917 ESP Fit Center 7340 is at 3.130221 -4.321123 2.451917 ESP Fit Center 7341 is at 3.440719 -4.028184 2.451917 ESP Fit Center 7342 is at 3.675291 -3.671535 2.451917 ESP Fit Center 7343 is at 3.821291 -3.270403 2.451917 ESP Fit Center 7344 is at 4.110802 -2.846415 2.109227 ESP Fit Center 7345 is at 4.068256 -2.428024 2.109227 ESP Fit Center 7346 is at 2.754202 -4.795496 2.109227 ESP Fit Center 7347 is at 3.131772 -4.610289 2.109227 ESP Fit Center 7348 is at 3.464332 -4.352868 2.109227 ESP Fit Center 7349 is at 3.738266 -4.033773 2.109227 ESP Fit Center 7350 is at 3.942359 -3.666068 2.109227 ESP Fit Center 7351 is at 4.068256 -3.264806 2.109227 ESP Fit Center 7352 is at 4.287604 -2.846415 1.730075 ESP Fit Center 7353 is at 4.246848 -2.419603 1.730075 ESP Fit Center 7354 is at 2.564040 -5.038105 1.730075 ESP Fit Center 7355 is at 2.969211 -4.897873 1.730075 ESP Fit Center 7356 is at 3.340522 -4.683497 1.730075 ESP Fit Center 7357 is at 3.664551 -4.402724 1.730075 ESP Fit Center 7358 is at 3.929589 -4.065701 1.730075 ESP Fit Center 7359 is at 4.126054 -3.684611 1.730075 ESP Fit Center 7360 is at 4.246848 -3.273226 1.730075 ESP Fit Center 7361 is at 4.395880 -2.846415 1.325982 ESP Fit Center 7362 is at 2.762715 -5.094273 1.325982 ESP Fit Center 7363 is at 3.152348 -4.927736 1.325982 ESP Fit Center 7364 is at 3.505983 -4.694304 1.325982 ESP Fit Center 7365 is at 3.812255 -4.401478 1.325982 ESP Fit Center 7366 is at 4.061318 -4.058672 1.325982 ESP Fit Center 7367 is at 4.245169 -3.676903 1.325982 ESP Fit Center 7368 is at 4.357897 -3.268441 1.325982 ESP Fit Center 7369 is at 4.432341 -2.846415 0.909227 ESP Fit Center 7370 is at 2.449097 -5.209953 0.909227 ESP Fit Center 7371 is at 2.853190 -5.101677 0.909227 ESP Fit Center 7372 is at 3.232341 -4.924876 0.909227 ESP Fit Center 7373 is at 3.575032 -4.684921 0.909227 ESP Fit Center 7374 is at 3.870848 -4.389105 0.909227 ESP Fit Center 7375 is at 4.110802 -4.046415 0.909227 ESP Fit Center 7376 is at 4.287604 -3.667263 0.909227 ESP Fit Center 7377 is at 4.395880 -3.263170 0.909227 ESP Fit Center 7378 is at 4.395880 -2.846415 0.492471 ESP Fit Center 7379 is at 2.349607 -5.188563 0.492471 ESP Fit Center 7380 is at 2.762715 -5.094273 0.492471 ESP Fit Center 7381 is at 3.152348 -4.927736 0.492471 ESP Fit Center 7382 is at 3.505983 -4.694304 0.492471 ESP Fit Center 7383 is at 3.812255 -4.401478 0.492471 ESP Fit Center 7384 is at 4.061318 -4.058672 0.492471 ESP Fit Center 7385 is at 4.245169 -3.676903 0.492471 ESP Fit Center 7386 is at 4.357897 -3.268441 0.492471 ESP Fit Center 7387 is at 2.564040 -5.038105 0.088378 ESP Fit Center 7388 is at 2.969211 -4.897873 0.088378 ESP Fit Center 7389 is at 3.340522 -4.683497 0.088378 ESP Fit Center 7390 is at 3.664551 -4.402724 0.088378 ESP Fit Center 7391 is at 3.929589 -4.065701 0.088378 ESP Fit Center 7392 is at 4.126054 -3.684611 0.088378 ESP Fit Center 7393 is at 4.246848 -3.273226 0.088378 ESP Fit Center 7394 is at 2.347078 -4.900907 -0.290773 ESP Fit Center 7395 is at 2.754202 -4.795496 -0.290773 ESP Fit Center 7396 is at 3.131772 -4.610289 -0.290773 ESP Fit Center 7397 is at 3.464332 -4.352868 -0.290773 ESP Fit Center 7398 is at 3.738266 -4.033773 -0.290773 ESP Fit Center 7399 is at 3.942359 -3.666068 -0.290773 ESP Fit Center 7400 is at 4.068256 -3.264806 -0.290773 ESP Fit Center 7401 is at 2.351595 -4.656990 -0.633463 ESP Fit Center 7402 is at 2.760537 -4.534561 -0.633463 ESP Fit Center 7403 is at 3.130221 -4.321123 -0.633463 ESP Fit Center 7404 is at 3.440719 -4.028184 -0.633463 ESP Fit Center 7405 is at 3.675291 -3.671535 -0.633463 ESP Fit Center 7406 is at 3.821291 -3.270403 -0.633463 ESP Fit Center 7407 is at 2.742079 -4.216147 -0.929280 ESP Fit Center 7408 is at 3.085309 -3.973868 -0.929280 ESP Fit Center 7409 is at 3.350446 -3.647972 -0.929280 ESP Fit Center 7410 is at 2.951595 -3.617760 -1.169234 ESP Fit Center 7411 is at -3.924894 1.293870 3.657371 ESP Fit Center 7412 is at -4.228775 0.989989 3.657371 ESP Fit Center 7413 is at -4.452995 1.366328 3.537303 ESP Fit Center 7414 is at -4.666803 0.996001 3.537303 ESP Fit Center 7415 is at -4.652242 1.717337 3.371487 ESP Fit Center 7416 is at -4.909003 1.382719 3.371487 ESP Fit Center 7417 is at -5.070410 0.993049 3.371487 ESP Fit Center 7418 is at -4.498902 2.288080 3.162166 ESP Fit Center 7419 is at -4.833482 2.044994 3.162166 ESP Fit Center 7420 is at -5.110209 1.737657 3.162166 ESP Fit Center 7421 is at -5.316991 1.379500 3.162166 ESP Fit Center 7422 is at -5.444789 0.986178 3.162166 ESP Fit Center 7423 is at -5.488018 0.574881 3.162166 ESP Fit Center 7424 is at -1.574783 0.163583 3.162166 ESP Fit Center 7425 is at -4.784581 2.506113 2.912169 ESP Fit Center 7426 is at -5.108929 2.247454 2.912169 ESP Fit Center 7427 is at -5.381880 1.935037 2.912169 ESP Fit Center 7428 is at -5.594660 1.578903 2.912169 ESP Fit Center 7429 is at -5.740430 1.190500 2.912169 ESP Fit Center 7430 is at -5.814506 0.782309 2.912169 ESP Fit Center 7431 is at -5.814506 0.367452 2.912169 ESP Fit Center 7432 is at -5.048928 2.693328 2.624879 ESP Fit Center 7433 is at -5.361377 2.426472 2.624879 ESP Fit Center 7434 is at -5.628233 2.114023 2.624879 ESP Fit Center 7435 is at -5.842927 1.763675 2.624879 ESP Fit Center 7436 is at -6.000170 1.384056 2.624879 ESP Fit Center 7437 is at -6.096092 0.984512 2.624879 ESP Fit Center 7438 is at -6.128331 0.574881 2.624879 ESP Fit Center 7439 is at -6.096092 0.165250 2.624879 ESP Fit Center 7440 is at -5.400790 2.757216 2.304180 ESP Fit Center 7441 is at -5.692121 2.465885 2.304180 ESP Fit Center 7442 is at -5.939026 2.136059 2.304180 ESP Fit Center 7443 is at -6.136479 1.774451 2.304180 ESP Fit Center 7444 is at -6.280459 1.388424 2.304180 ESP Fit Center 7445 is at -6.368037 0.985835 2.304180 ESP Fit Center 7446 is at -6.397429 0.574881 2.304180 ESP Fit Center 7447 is at -6.368037 0.163926 2.304180 ESP Fit Center 7448 is at -6.280459 -0.238662 2.304180 ESP Fit Center 7449 is at -5.522654 2.955713 1.954409 ESP Fit Center 7450 is at -5.822028 2.666181 1.954409 ESP Fit Center 7451 is at -6.080140 2.339329 1.954409 ESP Fit Center 7452 is at -6.292384 1.980991 1.954409 ESP Fit Center 7453 is at -6.454973 1.597561 1.954409 ESP Fit Center 7454 is at -6.565004 1.195881 1.954409 ESP Fit Center 7455 is at -6.620515 0.783120 1.954409 ESP Fit Center 7456 is at -6.620515 0.366642 1.954409 ESP Fit Center 7457 is at -6.565004 -0.046120 1.954409 ESP Fit Center 7458 is at -6.454973 -0.447799 1.954409 ESP Fit Center 7459 is at -6.292384 -0.831230 1.954409 ESP Fit Center 7460 is at -5.616840 3.121872 1.580297 ESP Fit Center 7461 is at -5.919448 2.837705 1.580297 ESP Fit Center 7462 is at -6.184055 2.517851 1.580297 ESP Fit Center 7463 is at -6.406486 2.167355 1.580297 ESP Fit Center 7464 is at -6.583234 1.791745 1.580297 ESP Fit Center 7465 is at -6.711513 1.396945 1.580297 ESP Fit Center 7466 is at -6.789298 0.989180 1.580297 ESP Fit Center 7467 is at -6.815364 0.574881 1.580297 ESP Fit Center 7468 is at -6.789298 0.160582 1.580297 ESP Fit Center 7469 is at -6.711513 -0.247183 1.580297 ESP Fit Center 7470 is at -6.583234 -0.641984 1.580297 ESP Fit Center 7471 is at -6.406486 -1.017593 1.580297 ESP Fit Center 7472 is at -5.468906 3.413157 1.186901 ESP Fit Center 7473 is at -5.796738 3.156316 1.186901 ESP Fit Center 7474 is at -6.091221 2.861833 1.186901 ESP Fit Center 7475 is at -6.348061 2.534001 1.186901 ESP Fit Center 7476 is at -6.563513 2.177601 1.186901 ESP Fit Center 7477 is at -6.734435 1.797829 1.186901 ESP Fit Center 7478 is at -6.858333 1.400224 1.186901 ESP Fit Center 7479 is at -6.933403 0.990583 1.186901 ESP Fit Center 7480 is at -6.958548 0.574881 1.186901 ESP Fit Center 7481 is at -6.933403 0.159179 1.186901 ESP Fit Center 7482 is at -6.858333 -0.250462 1.186901 ESP Fit Center 7483 is at -6.734435 -0.648067 1.186901 ESP Fit Center 7484 is at -6.563513 -1.027839 1.186901 ESP Fit Center 7485 is at -6.348061 -1.384239 1.186901 ESP Fit Center 7486 is at -6.091221 -1.712072 1.186901 ESP Fit Center 7487 is at -5.282440 3.645208 0.779543 ESP Fit Center 7488 is at -5.626897 3.418655 0.779543 ESP Fit Center 7489 is at -5.942724 3.153644 0.779543 ESP Fit Center 7490 is at -6.225649 2.853761 0.779543 ESP Fit Center 7491 is at -6.471847 2.523059 0.779543 ESP Fit Center 7492 is at -6.677989 2.166012 0.779543 ESP Fit Center 7493 is at -6.841285 1.787448 0.779543 ESP Fit Center 7494 is at -6.959529 1.392485 0.779543 ESP Fit Center 7495 is at -7.031122 0.986466 0.779543 ESP Fit Center 7496 is at -7.055094 0.574881 0.779543 ESP Fit Center 7497 is at -7.031122 0.163296 0.779543 ESP Fit Center 7498 is at -6.959529 -0.242723 0.779543 ESP Fit Center 7499 is at -6.841285 -0.637686 0.779543 ESP Fit Center 7500 is at -6.677989 -1.016250 0.779543 ESP Fit Center 7501 is at -6.471847 -1.373298 0.779543 ESP Fit Center 7502 is at -6.225649 -1.703999 0.779543 ESP Fit Center 7503 is at -5.942724 -2.003883 0.779543 ESP Fit Center 7504 is at -5.306740 3.687298 0.363731 ESP Fit Center 7505 is at -5.655920 3.457639 0.363731 ESP Fit Center 7506 is at -5.976076 3.188996 0.363731 ESP Fit Center 7507 is at -6.262880 2.885001 0.363731 ESP Fit Center 7508 is at -7.079394 0.157653 0.363731 ESP Fit Center 7509 is at -7.006821 -0.253932 0.363731 ESP Fit Center 7510 is at -6.886956 -0.654309 0.363731 ESP Fit Center 7511 is at -6.721421 -1.038063 0.363731 ESP Fit Center 7512 is at -6.512453 -1.400005 0.363731 ESP Fit Center 7513 is at -6.262880 -1.735240 0.363731 ESP Fit Center 7514 is at -5.976076 -2.039234 0.363731 ESP Fit Center 7515 is at -5.655920 -2.307877 0.363731 ESP Fit Center 7516 is at -5.306740 -2.537536 0.363731 ESP Fit Center 7517 is at -4.933261 -2.725105 0.363731 ESP Fit Center 7518 is at -4.933261 3.874866 -0.054912 ESP Fit Center 7519 is at -5.306740 3.687298 -0.054912 ESP Fit Center 7520 is at -5.655920 3.457639 -0.054912 ESP Fit Center 7521 is at -6.886956 -0.654309 -0.054912 ESP Fit Center 7522 is at -6.721421 -1.038063 -0.054912 ESP Fit Center 7523 is at -6.512453 -1.400005 -0.054912 ESP Fit Center 7524 is at -6.262880 -1.735240 -0.054912 ESP Fit Center 7525 is at -5.976076 -2.039234 -0.054912 ESP Fit Center 7526 is at -5.655920 -2.307877 -0.054912 ESP Fit Center 7527 is at -5.306740 -2.537536 -0.054912 ESP Fit Center 7528 is at -4.933261 -2.725105 -0.054912 ESP Fit Center 7529 is at -4.540531 -2.868047 -0.054912 ESP Fit Center 7530 is at -4.133862 -2.964429 -0.054912 ESP Fit Center 7531 is at -4.526592 3.971249 -0.470724 ESP Fit Center 7532 is at -4.914011 3.830240 -0.470724 ESP Fit Center 7533 is at -5.282440 3.645208 -0.470724 ESP Fit Center 7534 is at -6.677989 -1.016250 -0.470724 ESP Fit Center 7535 is at -6.471847 -1.373298 -0.470724 ESP Fit Center 7536 is at -6.225649 -1.703999 -0.470724 ESP Fit Center 7537 is at -5.942724 -2.003883 -0.470724 ESP Fit Center 7538 is at -5.626897 -2.268893 -0.470724 ESP Fit Center 7539 is at -5.282440 -2.495446 -0.470724 ESP Fit Center 7540 is at -4.914011 -2.680478 -0.470724 ESP Fit Center 7541 is at -4.526592 -2.821487 -0.470724 ESP Fit Center 7542 is at -4.335129 3.923428 -0.878082 ESP Fit Center 7543 is at -4.732734 3.799530 -0.878082 ESP Fit Center 7544 is at -5.112506 3.628608 -0.878082 ESP Fit Center 7545 is at -6.348061 -1.384239 -0.878082 ESP Fit Center 7546 is at -6.091221 -1.712072 -0.878082 ESP Fit Center 7547 is at -5.796738 -2.006555 -0.878082 ESP Fit Center 7548 is at -5.468906 -2.263395 -0.878082 ESP Fit Center 7549 is at -5.112506 -2.478846 -0.878082 ESP Fit Center 7550 is at -4.732734 -2.649768 -0.878082 ESP Fit Center 7551 is at -4.335129 -2.773667 -0.878082 ESP Fit Center 7552 is at -3.302227 3.873936 -1.271478 ESP Fit Center 7553 is at -3.717345 3.873936 -1.271478 ESP Fit Center 7554 is at -4.129189 3.821908 -1.271478 ESP Fit Center 7555 is at -4.531266 3.718672 -1.271478 ESP Fit Center 7556 is at -5.919448 -1.687943 -1.271478 ESP Fit Center 7557 is at -5.616840 -1.972111 -1.271478 ESP Fit Center 7558 is at -5.281003 -2.216111 -1.271478 ESP Fit Center 7559 is at -4.917232 -2.416096 -1.271478 ESP Fit Center 7560 is at -4.531266 -2.568911 -1.271478 ESP Fit Center 7561 is at -1.660434 3.084841 -1.645591 ESP Fit Center 7562 is at -2.011480 3.308940 -1.645591 ESP Fit Center 7563 is at -2.389263 3.484250 -1.645591 ESP Fit Center 7564 is at -2.787042 3.607642 -1.645591 ESP Fit Center 7565 is at -3.197718 3.676915 -1.645591 ESP Fit Center 7566 is at -3.613963 3.690831 -1.645591 ESP Fit Center 7567 is at -4.028349 3.649144 -1.645591 ESP Fit Center 7568 is at -4.433482 3.552596 -1.645591 ESP Fit Center 7569 is at -5.822028 -1.516419 -1.645591 ESP Fit Center 7570 is at -5.522654 -1.805951 -1.645591 ESP Fit Center 7571 is at -5.187361 -2.052997 -1.645591 ESP Fit Center 7572 is at -4.822130 -2.253149 -1.645591 ESP Fit Center 7573 is at -4.433482 -2.402834 -1.645591 ESP Fit Center 7574 is at -1.618781 2.757216 -1.995362 ESP Fit Center 7575 is at -1.948608 3.004121 -1.995362 ESP Fit Center 7576 is at -2.310215 3.201574 -1.995362 ESP Fit Center 7577 is at -2.696243 3.345554 -1.995362 ESP Fit Center 7578 is at -3.098831 3.433132 -1.995362 ESP Fit Center 7579 is at -3.509786 3.462524 -1.995362 ESP Fit Center 7580 is at -3.920740 3.433132 -1.995362 ESP Fit Center 7581 is at -5.400790 -1.607454 -1.995362 ESP Fit Center 7582 is at -5.070964 -1.854359 -1.995362 ESP Fit Center 7583 is at -4.709356 -2.051812 -1.995362 ESP Fit Center 7584 is at -4.323329 -2.195793 -1.995362 ESP Fit Center 7585 is at -1.970644 2.693328 -2.316060 ESP Fit Center 7586 is at -2.320991 2.908022 -2.316060 ESP Fit Center 7587 is at -2.700611 3.065265 -2.316060 ESP Fit Center 7588 is at -3.100155 3.161187 -2.316060 ESP Fit Center 7589 is at -3.509786 3.193426 -2.316060 ESP Fit Center 7590 is at -3.919416 3.161187 -2.316060 ESP Fit Center 7591 is at -5.048928 -1.543567 -2.316060 ESP Fit Center 7592 is at -4.698580 -1.758260 -2.316060 ESP Fit Center 7593 is at -4.318961 -1.915504 -2.316060 ESP Fit Center 7594 is at -3.919416 -2.011426 -2.316060 ESP Fit Center 7595 is at -2.067008 2.384067 -2.603351 ESP Fit Center 7596 is at -2.413237 2.612610 -2.603351 ESP Fit Center 7597 is at -2.794710 2.775659 -2.603351 ESP Fit Center 7598 is at -3.199165 2.867974 -2.603351 ESP Fit Center 7599 is at -3.613605 2.886586 -2.603351 ESP Fit Center 7600 is at -4.784581 -1.356351 -2.603351 ESP Fit Center 7601 is at -4.419260 -1.552939 -2.603351 ESP Fit Center 7602 is at -4.024707 -1.681137 -2.603351 ESP Fit Center 7603 is at -3.613605 -1.736824 -2.603351 ESP Fit Center 7604 is at -2.186090 2.044994 -2.853347 ESP Fit Center 7605 is at -2.520670 2.288080 -2.853347 ESP Fit Center 7606 is at -2.898478 2.456292 -2.853347 ESP Fit Center 7607 is at -3.303004 2.542276 -2.853347 ESP Fit Center 7608 is at -3.716567 2.542276 -2.853347 ESP Fit Center 7609 is at -4.498902 -1.138319 -2.853347 ESP Fit Center 7610 is at -4.121093 -1.306530 -2.853347 ESP Fit Center 7611 is at -3.716567 -1.392515 -2.853347 ESP Fit Center 7612 is at -3.303004 -1.392515 -2.853347 ESP Fit Center 7613 is at -2.701947 1.974098 -3.062668 ESP Fit Center 7614 is at -3.091618 2.135505 -3.062668 ESP Fit Center 7615 is at -3.509786 2.190558 -3.062668 ESP Fit Center 7616 is at -4.317624 -0.824337 -3.062668 ESP Fit Center 7617 is at -3.927954 -0.985743 -3.062668 ESP Fit Center 7618 is at -3.509786 -1.040796 -3.062668 ESP Fit Center 7619 is at -2.894150 1.641194 -3.228484 ESP Fit Center 7620 is at -3.295978 1.787448 -3.228484 ESP Fit Center 7621 is at -4.125422 -0.491432 -3.228484 ESP Fit Center 7622 is at -3.723594 -0.637686 -3.228484 ESP Fit Center 7623 is at -3.295978 -0.637686 -3.228484 ESP Fit Center 7624 is at -3.094677 1.293870 -3.348552 ESP Fit Center 7625 is at -3.509786 1.405098 -3.348552 ESP Fit Center 7626 is at -3.924894 -0.144108 -3.348552 ESP Fit Center 7627 is at -3.509786 -0.255336 -3.348552 ESP Fit Center 7628 is at -3.091851 0.574881 -3.421249 ESP Fit Center 7629 is at -3.300819 0.936823 -3.421249 ESP Fit Center 7630 is at -3.718753 0.212939 -3.421249 ESP Fit Center 7631 is at -3.300819 0.212939 -3.421249 ESP Fit Center 7632 is at -3.509786 0.574881 -3.445591 ESP Fit Center 7633 is at -6.449176 2.715385 0.247579 ESP Fit Center 7634 is at -6.714799 2.404380 0.247579 ESP Fit Center 7635 is at -6.928501 2.055651 0.247579 ESP Fit Center 7636 is at -7.085018 1.677785 0.247579 ESP Fit Center 7637 is at -7.180497 1.280087 0.247579 ESP Fit Center 7638 is at -7.212586 0.872349 0.247579 ESP Fit Center 7639 is at -7.180497 0.464611 0.247579 ESP Fit Center 7640 is at -7.085018 0.066913 0.247579 ESP Fit Center 7641 is at -6.089970 3.163647 -0.152318 ESP Fit Center 7642 is at -6.422345 2.910289 -0.152318 ESP Fit Center 7643 is at -6.712150 2.609162 -0.152318 ESP Fit Center 7644 is at -6.952591 2.267327 -0.152318 ESP Fit Center 7645 is at -7.138034 1.892794 -0.152318 ESP Fit Center 7646 is at -7.264132 1.494343 -0.152318 ESP Fit Center 7647 is at -7.327928 1.081313 -0.152318 ESP Fit Center 7648 is at -7.327928 0.663385 -0.152318 ESP Fit Center 7649 is at -7.264132 0.250355 -0.152318 ESP Fit Center 7650 is at -7.138034 -0.148096 -0.152318 ESP Fit Center 7651 is at -6.952591 -0.522629 -0.152318 ESP Fit Center 7652 is at -5.626234 3.471507 -0.566132 ESP Fit Center 7653 is at -6.002225 3.290440 -0.566132 ESP Fit Center 7654 is at -6.347030 3.055356 -0.566132 ESP Fit Center 7655 is at -6.652946 2.771507 -0.566132 ESP Fit Center 7656 is at -6.913140 2.445235 -0.566132 ESP Fit Center 7657 is at -7.121799 2.083826 -0.566132 ESP Fit Center 7658 is at -7.274262 1.695356 -0.566132 ESP Fit Center 7659 is at -7.367124 1.288500 -0.566132 ESP Fit Center 7660 is at -7.398311 0.872349 -0.566132 ESP Fit Center 7661 is at -7.367124 0.456198 -0.566132 ESP Fit Center 7662 is at -7.274262 0.049342 -0.566132 ESP Fit Center 7663 is at -7.121799 -0.339128 -0.566132 ESP Fit Center 7664 is at -6.913140 -0.700537 -0.566132 ESP Fit Center 7665 is at -6.652946 -1.026809 -0.566132 ESP Fit Center 7666 is at -5.227456 3.594514 -0.984620 ESP Fit Center 7667 is at -5.626234 3.471507 -0.984620 ESP Fit Center 7668 is at -6.002225 3.290440 -0.984620 ESP Fit Center 7669 is at 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3.344717 3.127954 ESP Fit Center 7814 is at -4.098925 3.094055 3.127954 ESP Fit Center 7815 is at -4.349587 2.767386 3.127954 ESP Fit Center 7816 is at -4.507159 2.386973 3.127954 ESP Fit Center 7817 is at -2.880502 3.880429 2.867030 ESP Fit Center 7818 is at -3.291720 3.858133 2.867030 ESP Fit Center 7819 is at -3.688530 3.747959 2.867030 ESP Fit Center 7820 is at -4.052380 3.555058 2.867030 ESP Fit Center 7821 is at -4.366255 3.288451 2.867030 ESP Fit Center 7822 is at -4.615479 2.960602 2.867030 ESP Fit Center 7823 is at -4.788398 2.586843 2.867030 ESP Fit Center 7824 is at -2.074212 3.970039 2.560257 ESP Fit Center 7825 is at -2.467502 4.106158 2.560257 ESP Fit Center 7826 is at -2.879445 4.165387 2.560257 ESP Fit Center 7827 is at -3.295154 4.145584 2.560257 ESP Fit Center 7828 is at -3.699602 4.047466 2.560257 ESP Fit Center 7829 is at -4.078172 3.874579 2.560257 ESP Fit Center 7830 is at -4.417182 3.633171 2.560257 ESP Fit Center 7831 is at -4.704379 3.331967 2.560257 ESP Fit Center 7832 is at -4.929383 2.981855 2.560257 ESP Fit Center 7833 is at -1.381557 3.799022 2.214485 ESP Fit Center 7834 is at -1.712231 4.043587 2.214485 ESP Fit Center 7835 is at -2.079479 4.228750 2.214485 ESP Fit Center 7836 is at -2.472738 4.349184 2.214485 ESP Fit Center 7837 is at -2.880694 4.401424 2.214485 ESP Fit Center 7838 is at -3.291610 4.383969 2.214485 ESP Fit Center 7839 is at -3.693666 4.297319 2.214485 ESP Fit Center 7840 is at -4.075294 4.143968 2.214485 ESP Fit Center 7841 is at -4.425517 3.928328 2.214485 ESP Fit Center 7842 is at -4.734259 3.656601 2.214485 ESP Fit Center 7843 is at -4.992638 3.336605 2.214485 ESP Fit Center 7844 is at -0.661248 3.162040 1.837440 ESP Fit Center 7845 is at -0.874949 3.510769 1.837440 ESP Fit Center 7846 is at -1.140572 3.821774 1.837440 ESP Fit Center 7847 is at -1.451578 4.087398 1.837440 ESP Fit Center 7848 is at -1.800306 4.301099 1.837440 ESP Fit Center 7849 is at -2.178172 4.457616 1.837440 ESP Fit Center 7850 is at -2.575870 4.553095 1.837440 ESP Fit Center 7851 is at -2.983608 4.585185 1.837440 ESP Fit Center 7852 is at -3.391346 4.553095 1.837440 ESP Fit Center 7853 is at -3.789045 4.457616 1.837440 ESP Fit Center 7854 is at -4.166910 4.301099 1.837440 ESP Fit Center 7855 is at -4.515639 4.087398 1.837440 ESP Fit Center 7856 is at -4.826644 3.821774 1.837440 ESP Fit Center 7857 is at -5.092268 3.510769 1.837440 ESP Fit Center 7858 is at -0.381029 2.802375 1.437544 ESP Fit Center 7859 is at -0.537257 3.190004 1.437544 ESP Fit Center 7860 is at -0.750826 3.549242 1.437544 ESP Fit Center 7861 is at -1.016730 3.871669 1.437544 ESP Fit Center 7862 is at -1.328735 4.149727 1.437544 ESP Fit Center 7863 is at -1.679530 4.376899 1.437544 ESP Fit Center 7864 is at -2.060891 4.547861 1.437544 ESP Fit Center 7865 is at -2.463879 4.658604 1.437544 ESP Fit Center 7866 is at -2.879050 4.706533 1.437544 ESP Fit Center 7867 is at -3.296671 4.690525 1.437544 ESP Fit Center 7868 is at -3.706954 4.610956 1.437544 ESP Fit Center 7869 is at -4.100283 4.469689 1.437544 ESP Fit Center 7870 is at -4.467438 4.270036 1.437544 ESP Fit Center 7871 is at -4.799813 4.016678 1.437544 ESP Fit Center 7872 is at -5.089618 3.715552 1.437544 ESP Fit Center 7873 is at -0.467950 3.190216 1.023729 ESP Fit Center 7874 is at -0.676609 3.551624 1.023729 ESP Fit Center 7875 is at -0.936802 3.877897 1.023729 ESP Fit Center 7876 is at -1.242718 4.161745 1.023729 ESP Fit Center 7877 is at -1.587523 4.396829 1.023729 ESP Fit Center 7878 is at -1.963514 4.577897 1.023729 ESP Fit Center 7879 is at -2.362292 4.700903 1.023729 ESP Fit Center 7880 is at -2.774949 4.763101 1.023729 ESP Fit Center 7881 is at -3.192268 4.763101 1.023729 ESP Fit Center 7882 is at -3.604925 4.700903 1.023729 ESP Fit Center 7883 is at -4.003703 4.577897 1.023729 ESP Fit Center 7884 is at -4.379694 4.396829 1.023729 ESP Fit Center 7885 is at -4.724498 4.161745 1.023729 ESP Fit Center 7886 is at -5.030414 3.877897 1.023729 ESP Fit Center 7887 is at -0.676609 3.551624 0.605241 ESP Fit Center 7888 is at -0.936802 3.877897 0.605241 ESP Fit Center 7889 is at -1.242718 4.161745 0.605241 ESP Fit Center 7890 is at -1.587523 4.396829 0.605241 ESP Fit Center 7891 is at -1.963514 4.577897 0.605241 ESP Fit Center 7892 is at -2.362292 4.700903 0.605241 ESP Fit Center 7893 is at -2.774949 4.763101 0.605241 ESP Fit Center 7894 is at -3.192268 4.763101 0.605241 ESP Fit Center 7895 is at -3.604925 4.700903 0.605241 ESP Fit Center 7896 is at -4.003703 4.577897 0.605241 ESP Fit Center 7897 is at -4.379694 4.396829 0.605241 ESP Fit Center 7898 is at -4.724498 4.161745 0.605241 ESP Fit Center 7899 is at -5.030414 3.877897 0.605241 ESP Fit Center 7900 is at -0.750826 3.549242 0.191427 ESP Fit Center 7901 is at -1.016730 3.871669 0.191427 ESP Fit Center 7902 is at -1.328735 4.149727 0.191427 ESP Fit Center 7903 is at -1.679530 4.376899 0.191427 ESP Fit Center 7904 is at -2.060891 4.547861 0.191427 ESP Fit Center 7905 is at -2.463879 4.658604 0.191427 ESP Fit Center 7906 is at -2.879050 4.706533 0.191427 ESP Fit Center 7907 is at -3.296671 4.690525 0.191427 ESP Fit Center 7908 is at -3.706954 4.610956 0.191427 ESP Fit Center 7909 is at -4.100283 4.469689 0.191427 ESP Fit Center 7910 is at -4.467438 4.270036 0.191427 ESP Fit Center 7911 is at -4.799813 4.016678 0.191427 ESP Fit Center 7912 is at -1.140572 3.821774 -0.208470 ESP Fit Center 7913 is at -1.451578 4.087398 -0.208470 ESP Fit Center 7914 is at -1.800306 4.301099 -0.208470 ESP Fit Center 7915 is at -2.178172 4.457616 -0.208470 ESP Fit Center 7916 is at -2.575870 4.553095 -0.208470 ESP Fit Center 7917 is at -2.983608 4.585185 -0.208470 ESP Fit Center 7918 is at -3.391346 4.553095 -0.208470 ESP Fit Center 7919 is at -3.789045 4.457616 -0.208470 ESP Fit Center 7920 is at -4.166910 4.301099 -0.208470 ESP Fit Center 7921 is at -4.515639 4.087398 -0.208470 ESP Fit Center 7922 is at -1.381557 3.799022 -0.585515 ESP Fit Center 7923 is at -1.712231 4.043587 -0.585515 ESP Fit Center 7924 is at -2.079479 4.228750 -0.585515 ESP Fit Center 7925 is at -2.472738 4.349184 -0.585515 ESP Fit Center 7926 is at -2.880694 4.401424 -0.585515 ESP Fit Center 7927 is at -3.291610 4.383969 -0.585515 ESP Fit Center 7928 is at -3.693666 4.297319 -0.585515 ESP Fit Center 7929 is at -4.075294 4.143968 -0.585515 ESP Fit Center 7930 is at -1.399262 3.489410 -0.931286 ESP Fit Center 7931 is at -1.713789 3.761949 -0.931286 ESP Fit Center 7932 is at -2.074212 3.970039 -0.931286 ESP Fit Center 7933 is at -2.467502 4.106158 -0.931286 ESP Fit Center 7934 is at -2.879445 4.165387 -0.931286 ESP Fit Center 7935 is at -3.295154 4.145584 -0.931286 ESP Fit Center 7936 is at -3.699602 4.047466 -0.931286 ESP Fit Center 7937 is at -1.750672 3.430263 -1.238060 ESP Fit Center 7938 is at -2.091532 3.661372 -1.238060 ESP Fit Center 7939 is at -2.474105 3.813803 -1.238060 ESP Fit Center 7940 is at -2.880502 3.880429 -1.238060 ESP Fit Center 7941 is at -3.609966 -0.390704 4.072691 ESP Fit Center 7942 is at -3.192648 -0.390704 4.041417 ESP Fit Center 7943 is at -3.401307 -0.029296 4.041417 ESP Fit Center 7944 is at -3.818625 -0.029296 4.041417 ESP Fit Center 7945 is at -4.027285 -0.390704 4.041417 ESP Fit Center 7946 is at -3.818625 -0.752112 4.041417 ESP Fit Center 7947 is at -3.401307 -0.752112 4.041417 ESP Fit Center 7948 is at -2.784652 -0.390704 3.948295 ESP Fit Center 7949 is at -2.895223 0.021953 3.948295 ESP Fit Center 7950 is at -3.197309 0.324039 3.948295 ESP Fit Center 7951 is at -3.609966 0.434610 3.948295 ESP Fit Center 7952 is at -4.022624 0.324039 3.948295 ESP Fit Center 7953 is at -4.324710 0.021953 3.948295 ESP Fit Center 7954 is at -4.435281 -0.390704 3.948295 ESP Fit Center 7955 is at -4.324710 -0.803361 3.948295 ESP Fit Center 7956 is at -4.022624 -1.105448 3.948295 ESP Fit Center 7957 is at -3.609966 -1.216019 3.948295 ESP Fit Center 7958 is at -3.197309 -1.105448 3.948295 ESP Fit Center 7959 is at -2.895223 -0.803361 3.948295 ESP Fit Center 7960 is at -2.395092 -0.390704 3.795404 ESP Fit Center 7961 is at -2.468358 0.024807 3.795404 ESP Fit Center 7962 is at -2.679318 0.390202 3.795404 ESP Fit Center 7963 is at -3.002529 0.661408 3.795404 ESP Fit Center 7964 is at -3.399006 0.805714 3.795404 ESP Fit Center 7965 is at -3.820927 0.805714 3.795404 ESP Fit Center 7966 is at -4.217404 0.661408 3.795404 ESP Fit Center 7967 is at -4.540614 0.390202 3.795404 ESP Fit Center 7968 is at -4.751575 0.024807 3.795404 ESP Fit Center 7969 is at -4.824841 -0.390704 3.795404 ESP Fit Center 7970 is at -4.751575 -0.806216 3.795404 ESP Fit Center 7971 is at -4.540614 -1.171610 3.795404 ESP Fit Center 7972 is at -4.217404 -1.442816 3.795404 ESP Fit Center 7973 is at -3.820927 -1.587122 3.795404 ESP Fit Center 7974 is at -3.399006 -1.587122 3.795404 ESP Fit Center 7975 is at -3.002529 -1.442816 3.795404 ESP Fit Center 7976 is at -2.679318 -1.171610 3.795404 ESP Fit Center 7977 is at -2.468358 -0.806216 3.795404 ESP Fit Center 7978 is at -2.032670 -0.390704 3.586159 ESP Fit Center 7979 is at -2.086415 0.017530 3.586159 ESP Fit Center 7980 is at -4.725283 0.724613 3.586159 ESP Fit Center 7981 is at -4.975945 0.397944 3.586159 ESP Fit Center 7982 is at -5.133517 0.017530 3.586159 ESP Fit Center 7983 is at -5.187262 -0.390704 3.586159 ESP Fit Center 7984 is at -5.133517 -0.798938 3.586159 ESP Fit Center 7985 is at -4.975945 -1.179352 3.586159 ESP Fit Center 7986 is at -4.725283 -1.506021 3.586159 ESP Fit Center 7987 is at -4.398614 -1.756683 3.586159 ESP Fit Center 7988 is at -4.018201 -1.914255 3.586159 ESP Fit Center 7989 is at -3.609966 -1.968000 3.586159 ESP Fit Center 7990 is at -3.201732 -1.914255 3.586159 ESP Fit Center 7991 is at -2.821318 -1.756683 3.586159 ESP Fit Center 7992 is at -2.494650 -1.506021 3.586159 ESP Fit Center 7993 is at -2.243988 -1.179352 3.586159 ESP Fit Center 7994 is at -2.086415 -0.798938 3.586159 ESP Fit Center 7995 is at -1.705483 -0.390704 3.325236 ESP Fit Center 7996 is at -1.750008 0.018703 3.325236 ESP Fit Center 7997 is at -5.241837 0.591160 3.325236 ESP Fit Center 7998 is at -5.414756 0.217400 3.325236 ESP Fit Center 7999 is at -5.503286 -0.184793 3.325236 ESP Fit Center 8000 is at -5.503286 -0.596615 3.325236 ESP Fit Center 8001 is at -5.414756 -0.998809 3.325236 ESP Fit Center 8002 is at -5.241837 -1.372568 3.325236 ESP Fit Center 8003 is at -4.992613 -1.700417 3.325236 ESP Fit Center 8004 is at -4.678738 -1.967024 3.325236 ESP Fit Center 8005 is at -4.314888 -2.159925 3.325236 ESP Fit Center 8006 is at -3.918077 -2.270099 3.325236 ESP Fit Center 8007 is at -3.506860 -2.292395 3.325236 ESP Fit Center 8008 is at -3.100463 -2.225769 3.325236 ESP Fit Center 8009 is at -2.717890 -2.073338 3.325236 ESP Fit Center 8010 is at -2.377030 -1.842229 3.325236 ESP Fit Center 8011 is at -2.093820 -1.543249 3.325236 ESP Fit Center 8012 is at -1.881504 -1.190376 3.325236 ESP Fit Center 8013 is at -1.750008 -0.800112 3.325236 ESP Fit Center 8014 is at -1.420838 -0.390704 3.018462 ESP Fit Center 8015 is at -5.710419 0.226044 3.018462 ESP Fit Center 8016 is at -5.789182 -0.182614 3.018462 ESP Fit Center 8017 is at -5.789182 -0.598794 3.018462 ESP Fit Center 8018 is at -5.710419 -1.007453 3.018462 ESP Fit Center 8019 is at -5.555741 -1.393821 3.018462 ESP Fit Center 8020 is at -5.330737 -1.743933 3.018462 ESP Fit Center 8021 is at -5.043540 -2.045137 3.018462 ESP Fit Center 8022 is at -4.704530 -2.286545 3.018462 ESP Fit Center 8023 is at -4.325960 -2.459432 3.018462 ESP Fit Center 8024 is at -3.921512 -2.557550 3.018462 ESP Fit Center 8025 is at -3.505803 -2.577353 3.018462 ESP Fit Center 8026 is at -3.093860 -2.518124 3.018462 ESP Fit Center 8027 is at -1.460399 -0.804999 3.018462 ESP Fit Center 8028 is at -6.026102 -0.185061 2.672691 ESP Fit Center 8029 is at -6.026102 -0.596348 2.672691 ESP Fit Center 8030 is at -5.956594 -1.001719 2.672691 ESP Fit Center 8031 is at -5.819578 -1.389512 2.672691 ESP Fit Center 8032 is at -5.618995 -1.748571 2.672691 ESP Fit Center 8033 is at -5.360617 -2.068567 2.672691 ESP Fit Center 8034 is at -5.051875 -2.340294 2.672691 ESP Fit Center 8035 is at -4.701652 -2.555934 2.672691 ESP Fit Center 8036 is at -4.320024 -2.709285 2.672691 ESP Fit Center 8037 is at -3.917968 -2.795935 2.672691 ESP Fit Center 8038 is at -3.507052 -2.813390 2.672691 ESP Fit Center 8039 is at -6.184323 -0.798442 2.295646 ESP Fit Center 8040 is at -6.088844 -1.196140 2.295646 ESP Fit Center 8041 is at -5.932327 -1.574006 2.295646 ESP Fit Center 8042 is at -5.718626 -1.922735 2.295646 ESP Fit Center 8043 is at -5.453002 -2.233740 2.295646 ESP Fit Center 8044 is at -5.141997 -2.499364 2.295646 ESP Fit Center 8045 is at -4.793268 -2.713065 2.295646 ESP Fit Center 8046 is at -4.415403 -2.869582 2.295646 ESP Fit Center 8047 is at -4.017704 -2.965061 2.295646 ESP Fit Center 8048 is at -3.609966 -2.997151 2.295646 ESP Fit Center 8049 is at -6.267958 -1.012698 1.895750 ESP Fit Center 8050 is at -6.141861 -1.411149 1.895750 ESP Fit Center 8051 is at -5.956418 -1.785682 1.895750 ESP Fit Center 8052 is at -5.715976 -2.127518 1.895750 ESP Fit Center 8053 is at -5.426171 -2.428644 1.895750 ESP Fit Center 8054 is at -5.093796 -2.682002 1.895750 ESP Fit Center 8055 is at -4.726641 -2.881655 1.895750 ESP Fit Center 8056 is at -4.333312 -3.022922 1.895750 ESP Fit Center 8057 is at -3.923029 -3.102491 1.895750 ESP Fit Center 8058 is at -6.125625 -1.602182 1.481935 ESP Fit Center 8059 is at -5.916966 -1.963590 1.481935 ESP Fit Center 8060 is at -5.656772 -2.289863 1.481935 ESP Fit Center 8061 is at -5.350856 -2.573711 1.481935 ESP Fit Center 8062 is at -5.006052 -2.808795 1.481935 ESP Fit Center 8063 is at -4.630061 -2.989863 1.481935 ESP Fit Center 8064 is at -4.231283 -3.112869 1.481935 ESP Fit Center 8065 is at -3.818625 -3.175067 1.481935 ESP Fit Center 8066 is at -5.916966 -1.963590 1.063447 ESP Fit Center 8067 is at -5.656772 -2.289863 1.063447 ESP Fit Center 8068 is at -5.350856 -2.573711 1.063447 ESP Fit Center 8069 is at -5.006052 -2.808795 1.063447 ESP Fit Center 8070 is at -4.630061 -2.989863 1.063447 ESP Fit Center 8071 is at -4.231283 -3.112869 1.063447 ESP Fit Center 8072 is at -5.093796 -2.682002 0.649632 ESP Fit Center 8073 is at -4.726641 -2.881655 0.649632 ESP Fit Center 8074 is at -4.333312 -3.022922 0.649632 ESP Fit Center 8075 is at -3.923029 -3.102491 0.649632 ESP Fit Center 8076 is at -2.651663 1.782839 4.079512 ESP Fit Center 8077 is at -2.234907 1.782839 4.043050 ESP Fit Center 8078 is at -2.443285 2.143760 4.043050 ESP Fit Center 8079 is at -2.860041 2.143760 4.043050 ESP Fit Center 8080 is at -3.068419 1.782839 4.043050 ESP Fit Center 8081 is at -2.860041 1.421918 4.043050 ESP Fit Center 8082 is at -2.443285 1.421918 4.043050 ESP Fit Center 8083 is at -1.830815 1.782839 3.934774 ESP Fit Center 8084 is at -1.940787 2.193263 3.934774 ESP Fit Center 8085 is at -2.241239 2.493714 3.934774 ESP Fit Center 8086 is at -2.651663 2.603687 3.934774 ESP Fit Center 8087 is at -3.062087 2.493714 3.934774 ESP Fit Center 8088 is at -3.362538 2.193263 3.934774 ESP Fit Center 8089 is at -3.472511 1.782839 3.934774 ESP Fit Center 8090 is at -3.362538 1.372415 3.934774 ESP Fit Center 8091 is at -3.062087 1.071963 3.934774 ESP Fit Center 8092 is at -2.651663 0.961990 3.934774 ESP Fit Center 8093 is at -2.241239 1.071963 3.934774 ESP Fit Center 8094 is at -1.940787 1.372415 3.934774 ESP Fit Center 8095 is at -1.451663 1.782839 3.757973 ESP Fit Center 8096 is at -1.524032 2.193263 3.757973 ESP Fit Center 8097 is at -1.732410 2.554184 3.757973 ESP Fit Center 8098 is at -2.051663 2.822069 3.757973 ESP Fit Center 8099 is at -2.443285 2.964608 3.757973 ESP Fit Center 8100 is at -2.860041 2.964608 3.757973 ESP Fit Center 8101 is at -3.251663 2.822069 3.757973 ESP Fit Center 8102 is at -3.570916 2.554184 3.757973 ESP Fit Center 8103 is at -3.779294 2.193263 3.757973 ESP Fit Center 8104 is at -3.851663 1.782839 3.757973 ESP Fit Center 8105 is at -3.779294 1.372415 3.757973 ESP Fit Center 8106 is at -3.570916 1.011494 3.757973 ESP Fit Center 8107 is at -2.443285 0.601070 3.757973 ESP Fit Center 8108 is at -2.051663 0.743608 3.757973 ESP Fit Center 8109 is at -1.732410 1.011494 3.757973 ESP Fit Center 8110 is at -1.524032 1.372415 3.757973 ESP Fit Center 8111 is at -1.108973 1.782839 3.518018 ESP Fit Center 8112 is at -1.166180 2.199052 3.518018 ESP Fit Center 8113 is at -1.333558 2.584396 3.518018 ESP Fit Center 8114 is at -1.598695 2.910292 3.518018 ESP Fit Center 8115 is at -1.941925 3.152571 3.518018 ESP Fit Center 8116 is at -2.337793 3.293262 3.518018 ESP Fit Center 8117 is at -2.756940 3.321933 3.518018 ESP Fit Center 8118 is at -3.168278 3.236456 3.518018 ESP Fit Center 8119 is at -3.541302 3.043170 3.518018 ESP Fit Center 8120 is at -3.848345 2.756412 3.518018 ESP Fit Center 8121 is at -4.066636 2.397448 3.518018 ESP Fit Center 8122 is at -4.179985 1.992902 3.518018 ESP Fit Center 8123 is at -1.941925 0.413107 3.518018 ESP Fit Center 8124 is at -1.598695 0.655385 3.518018 ESP Fit Center 8125 is at -1.333558 0.981282 3.518018 ESP Fit Center 8126 is at -1.166180 1.366626 3.518018 ESP Fit Center 8127 is at -0.813156 1.782839 3.222202 ESP Fit Center 8128 is at -0.862713 2.206828 3.222202 ESP Fit Center 8129 is at -1.008713 2.607959 3.222202 ESP Fit Center 8130 is at -1.243285 2.964608 3.222202 ESP Fit Center 8131 is at -1.553783 3.257548 3.222202 ESP Fit Center 8132 is at -1.923468 3.470985 3.222202 ESP Fit Center 8133 is at -2.332410 3.593414 3.222202 ESP Fit Center 8134 is at -2.758563 3.618235 3.222202 ESP Fit Center 8135 is at -3.178953 3.544109 3.222202 ESP Fit Center 8136 is at -3.570916 3.375032 3.222202 ESP Fit Center 8137 is at -3.913323 3.120120 3.222202 ESP Fit Center 8138 is at -4.187713 2.793115 3.222202 ESP Fit Center 8139 is at -4.379294 2.411645 3.222202 ESP Fit Center 8140 is at -1.553783 0.308130 3.222202 ESP Fit Center 8141 is at -1.243285 0.601070 3.222202 ESP Fit Center 8142 is at -1.008713 0.957719 3.222202 ESP Fit Center 8143 is at -0.862713 1.358850 3.222202 ESP Fit Center 8144 is at -0.573202 1.782839 2.879512 ESP Fit Center 8145 is at -0.615748 2.201230 2.879512 ESP Fit Center 8146 is at -0.741645 2.602492 2.879512 ESP Fit Center 8147 is at -0.945738 2.970198 2.879512 ESP Fit Center 8148 is at -1.219672 3.289292 2.879512 ESP Fit Center 8149 is at -1.552232 3.546713 2.879512 ESP Fit Center 8150 is at -1.929803 3.731920 2.879512 ESP Fit Center 8151 is at -2.336926 3.837332 2.879512 ESP Fit Center 8152 is at -2.756935 3.858632 2.879512 ESP Fit Center 8153 is at -0.615748 1.364448 2.879512 ESP Fit Center 8154 is at -0.396401 1.782839 2.500360 ESP Fit Center 8155 is at -0.437156 2.209650 2.500360 ESP Fit Center 8156 is at -0.557950 2.621035 2.500360 ESP Fit Center 8157 is at -0.754416 3.002126 2.500360 ESP Fit Center 8158 is at -1.019453 3.339148 2.500360 ESP Fit Center 8159 is at -1.343482 3.619921 2.500360 ESP Fit Center 8160 is at -1.714793 3.834298 2.500360 ESP Fit Center 8161 is at -0.326107 2.204865 2.096267 ESP Fit Center 8162 is at -0.438836 2.613327 2.096267 ESP Fit Center 8163 is at -0.622686 2.995096 2.096267 ESP Fit Center 8164 is at -0.871749 3.337902 2.096267 ESP Fit Center 8165 is at -0.288124 2.199594 1.679512 Entering OneElI... OneElI was handed 3221058078 working-precision words. Calculate electrostatic properties NBasis = 287 MinDer = 0 MaxDer = 0 NGrid = 8165 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 28.92 SMaxX= 15.92 Shift= 8.704343 6.442446 4.151015 Box 1 Number 0 centers from 1 to 94: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.89D+01 RnKept= 1.37D+01 NSMCal= 4465 NSMKep= 2323 PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12. PrSmSu: IncTry= 512 NBBP= 18967295 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 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs PRISM was handed 268223017 working-precision words and 2323 shell-pairs IPart= 6 NShTot= 1559515 NBatch= 1547 AvBLen= 1008.1 PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12. IPart= 7 NShTot= 1543185 NBatch= 1536 AvBLen= 1004.7 PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11. IPart= 5 NShTot= 1584010 NBatch= 1583 AvBLen= 1000.6 PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10. IPart= 0 NShTot= 1755475 NBatch= 1910 AvBLen= 919.1 PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9. IPart= 10 NShTot= 1445205 NBatch= 1410 AvBLen= 1025.0 PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8. IPart= 11 NShTot= 1428875 NBatch= 1392 AvBLen= 1026.5 PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7. IPart= 8 NShTot= 1518690 NBatch= 1511 AvBLen= 1005.1 PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6. IPart= 9 NShTot= 1486030 NBatch= 1474 AvBLen= 1008.2 PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5. IPart= 4 NShTot= 1616670 NBatch= 1637 AvBLen= 987.6 PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4. IPart= 3 NShTot= 1641165 NBatch= 1665 AvBLen= 985.7 PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3. IPart= 2 NShTot= 1665660 NBatch= 1691 AvBLen= 985.0 PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2. IPart= 1 NShTot= 1722815 NBatch= 1854 AvBLen= 929.2 PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1. PrSmSu: NxtVal= 6145. 8136 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00154 RRMS= 0.00740: ESP charges: 1 1 P 1.388087 2 O -0.863530 3 O -0.839714 4 O -0.528279 5 O -0.648435 6 C 0.486993 7 C -0.545167 8 C 0.642806 9 C 0.138962 10 C 0.050772 11 O -0.523822 12 C -0.406690 13 H -0.038830 14 H 0.126223 15 H 0.160148 16 H -0.023429 17 H 0.019514 18 H 0.069097 19 H 0.047012 20 O -0.758245 21 H 0.416128 22 H 0.055708 23 H 0.140618 24 H 0.096525 25 P 1.368871 26 O -0.816962 27 O -0.757918 28 O -0.882693 29 H 0.426252 Sum of ESP charges = -2.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 P 1.388087 2 O -0.863530 3 O -0.839714 4 O -0.528279 5 O -0.648435 6 C 0.448163 7 C -0.258796 8 C 0.619377 9 C 0.158476 10 C 0.166881 11 O -0.523822 12 C -0.113839 20 O -0.342117 25 P 1.368871 26 O -0.816962 27 O -0.331666 28 O -0.882693 Charge= -2.00000 Dipole= -0.7665 -7.4954 -1.6341 Tot= 7.7096 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -54.283343 2 Atom -22.658725 3 Atom -22.658018 4 Atom -22.553499 5 Atom -22.542808 6 Atom -14.869852 7 Atom -14.948361 8 Atom -14.888663 9 Atom -14.893002 10 Atom -14.901966 11 Atom -22.514463 12 Atom -14.939545 13 Atom -1.322936 14 Atom -1.328977 15 Atom -1.329539 16 Atom -1.342719 17 Atom -1.337478 18 Atom -1.344950 19 Atom -1.345294 20 Atom -22.560667 21 Atom -1.224919 22 Atom -1.310933 23 Atom -1.324278 24 Atom -1.318561 25 Atom -54.268236 26 Atom -22.642888 27 Atom -22.541413 28 Atom -22.639667 29 Atom -1.208467 30 Fit -0.280481 31 Fit -0.272620 32 Fit -0.267525 33 Fit -0.266489 34 Fit -0.269881 35 Fit -0.276382 36 Fit -0.283284 37 Fit -0.288407 38 Fit -0.284389 39 Fit -0.278238 40 Fit -0.271281 41 Fit -0.264181 42 Fit -0.258644 43 Fit -0.256640 44 Fit -0.259488 45 Fit -0.266943 46 Fit -0.283240 47 Fit -0.282412 48 Fit -0.282406 49 Fit -0.281494 50 Fit -0.278208 51 Fit -0.272191 52 Fit -0.264565 53 Fit -0.257543 54 Fit -0.253627 55 Fit -0.254884 56 Fit -0.262297 57 Fit -0.270858 58 Fit -0.270606 59 Fit -0.273314 60 Fit -0.278497 61 Fit -0.284734 62 Fit -0.280798 63 Fit -0.270785 64 Fit -0.261367 65 Fit -0.255604 66 Fit -0.255991 67 Fit -0.257029 68 Fit -0.257017 69 Fit -0.261046 70 Fit -0.268906 71 Fit -0.280003 72 Fit -0.266455 73 Fit -0.259489 74 Fit -0.260350 75 Fit -0.240031 76 Fit -0.253338 77 Fit -0.264404 78 Fit -0.270473 79 Fit -0.271257 80 Fit -0.268256 81 Fit -0.263589 82 Fit -0.259204 83 Fit -0.256638 84 Fit -0.249790 85 Fit -0.257455 86 Fit -0.270103 87 Fit -0.268266 88 Fit -0.262098 89 Fit -0.265979 90 Fit -0.260020 91 Fit -0.253370 92 Fit -0.248516 93 Fit -0.247002 94 Fit -0.248311 95 Fit -0.259009 96 Fit -0.275717 97 Fit -0.263623 98 Fit -0.252369 99 Fit -0.245593 100 Fit -0.243980 101 Fit -0.251341 102 Fit -0.264401 103 Fit -0.249392 104 Fit -0.246394 105 Fit -0.257459 106 Fit -0.272020 107 Fit -0.252951 108 Fit -0.265155 109 Fit -0.262273 110 Fit -0.272912 111 Fit -0.279240 112 Fit -0.269370 113 Fit -0.267987 114 Fit -0.266619 115 Fit -0.269032 116 Fit -0.270758 117 Fit -0.270275 118 Fit -0.267833 119 Fit -0.265952 120 Fit -0.266285 121 Fit -0.268560 122 Fit -0.270959 123 Fit -0.272814 124 Fit -0.273918 125 Fit -0.274186 126 Fit -0.273243 127 Fit -0.271079 128 Fit -0.268444 129 Fit -0.266162 130 Fit -0.264856 131 Fit -0.264901 132 Fit -0.266947 133 Fit -0.269257 134 Fit -0.271787 135 Fit -0.274003 136 Fit -0.275553 137 Fit -0.276515 138 Fit -0.277216 139 Fit -0.277651 140 Fit -0.277260 141 Fit -0.275594 142 Fit -0.273040 143 Fit -0.270375 144 Fit -0.267976 145 Fit -0.266048 146 Fit -0.264856 147 Fit -0.264588 148 Fit -0.265308 149 Fit -0.268420 150 Fit -0.270701 151 Fit -0.273276 152 Fit -0.275733 153 Fit -0.277619 154 Fit -0.278668 155 Fit -0.279032 156 Fit -0.279263 157 Fit -0.279873 158 Fit -0.280761 159 Fit -0.281115 160 Fit -0.280059 161 Fit -0.277553 162 Fit -0.274574 163 Fit -0.272066 164 Fit -0.270004 165 Fit -0.268157 166 Fit -0.266661 167 Fit -0.265696 168 Fit -0.265352 169 Fit -0.265676 170 Fit -0.266704 171 Fit -0.270382 172 Fit -0.272801 173 Fit -0.275648 174 Fit -0.278527 175 Fit -0.280869 176 Fit -0.282111 177 Fit -0.282037 178 Fit -0.281108 179 Fit -0.280390 180 Fit -0.280902 181 Fit -0.282714 182 Fit -0.284590 183 Fit -0.284739 184 Fit -0.282218 185 Fit -0.277879 186 Fit -0.274052 187 Fit -0.272077 188 Fit -0.270796 189 Fit -0.269395 190 Fit -0.268149 191 Fit -0.267305 192 Fit -0.266892 193 Fit -0.266920 194 Fit -0.267453 195 Fit -0.268587 196 Fit -0.272396 197 Fit -0.274896 198 Fit -0.278042 199 Fit -0.281507 200 Fit -0.284673 201 Fit -0.286688 202 Fit -0.286767 203 Fit -0.288924 204 Fit -0.283143 205 Fit -0.270473 206 Fit -0.269843 207 Fit -0.269176 208 Fit -0.268841 209 Fit -0.268741 210 Fit -0.268778 211 Fit -0.268999 212 Fit -0.269556 213 Fit -0.270636 214 Fit -0.273900 215 Fit -0.276649 216 Fit -0.280508 217 Fit -0.285201 218 Fit -0.268264 219 Fit -0.268571 220 Fit -0.269206 221 Fit -0.270043 222 Fit -0.270674 223 Fit -0.270972 224 Fit -0.271104 225 Fit -0.271399 226 Fit -0.272223 227 Fit -0.274132 228 Fit -0.277194 229 Fit -0.262754 230 Fit -0.265191 231 Fit -0.268364 232 Fit -0.271214 233 Fit -0.272917 234 Fit -0.273383 235 Fit -0.273061 236 Fit -0.272628 237 Fit -0.272778 238 Fit -0.286846 239 Fit -0.284418 240 Fit -0.282871 241 Fit -0.281405 242 Fit -0.285107 243 Fit -0.282695 244 Fit -0.280821 245 Fit -0.279673 246 Fit -0.279217 247 Fit -0.279142 248 Fit -0.278836 249 Fit -0.281378 250 Fit -0.280125 251 Fit -0.278375 252 Fit -0.276776 253 Fit -0.275729 254 Fit -0.275421 255 Fit -0.275810 256 Fit -0.276625 257 Fit -0.277386 258 Fit -0.277476 259 Fit -0.277048 260 Fit -0.276236 261 Fit -0.274746 262 Fit -0.273221 263 Fit -0.272097 264 Fit -0.271642 265 Fit -0.271953 266 Fit -0.272947 267 Fit -0.274373 268 Fit -0.275830 269 Fit -0.276836 270 Fit -0.276977 271 Fit -0.274319 272 Fit -0.273318 273 Fit -0.271712 274 Fit -0.270088 275 Fit -0.268876 276 Fit -0.268366 277 Fit -0.268686 278 Fit -0.269802 279 Fit -0.271510 280 Fit -0.273449 281 Fit -0.275133 282 Fit -0.275995 283 Fit -0.275510 284 Fit -0.273903 285 Fit -0.272782 286 Fit -0.271308 287 Fit -0.269439 288 Fit -0.267665 289 Fit -0.266385 290 Fit -0.265874 291 Fit -0.266260 292 Fit -0.267504 293 Fit -0.269393 294 Fit -0.271548 295 Fit -0.273423 296 Fit -0.274303 297 Fit -0.273202 298 Fit -0.273290 299 Fit -0.272116 300 Fit -0.270083 301 Fit -0.267927 302 Fit -0.266041 303 Fit -0.264779 304 Fit -0.264384 305 Fit -0.264947 306 Fit -0.266381 307 Fit -0.268405 308 Fit -0.270548 309 Fit -0.272131 310 Fit -0.272209 311 Fit -0.269220 312 Fit -0.274674 313 Fit -0.273683 314 Fit -0.272080 315 Fit -0.269434 316 Fit -0.266987 317 Fit -0.265095 318 Fit -0.264089 319 Fit -0.264156 320 Fit -0.265264 321 Fit -0.267124 322 Fit -0.269183 323 Fit -0.270608 324 Fit -0.270224 325 Fit -0.266090 326 Fit -0.277741 327 Fit -0.274737 328 Fit -0.272459 329 Fit -0.269419 330 Fit -0.266907 331 Fit -0.265226 332 Fit -0.264638 333 Fit -0.265191 334 Fit -0.266629 335 Fit -0.268353 336 Fit -0.269430 337 Fit -0.268573 338 Fit -0.263741 339 Fit -0.280430 340 Fit -0.275946 341 Fit -0.273023 342 Fit -0.269642 343 Fit -0.267256 344 Fit -0.266190 345 Fit -0.266500 346 Fit -0.267703 347 Fit -0.268720 348 Fit -0.267982 349 Fit -0.282734 350 Fit -0.277254 351 Fit -0.273485 352 Fit -0.270178 353 Fit -0.268399 354 Fit -0.268264 355 Fit -0.268864 356 Fit -0.268428 357 Fit -0.265882 358 Fit -0.281709 359 Fit -0.277734 360 Fit -0.273479 361 Fit -0.270666 362 Fit -0.270142 363 Fit -0.270213 364 Fit -0.273525 365 Fit -0.276355 366 Fit -0.272558 367 Fit -0.274629 368 Fit -0.270528 369 Fit -0.276622 370 Fit -0.267264 371 Fit -0.263097 372 Fit -0.260392 373 Fit -0.260079 374 Fit -0.264142 375 Fit -0.279355 376 Fit -0.264570 377 Fit -0.260881 378 Fit -0.256925 379 Fit -0.252951 380 Fit -0.249851 381 Fit -0.248333 382 Fit -0.262266 383 Fit -0.259272 384 Fit -0.255636 385 Fit -0.251355 386 Fit -0.246077 387 Fit -0.259301 388 Fit -0.255426 389 Fit -0.251369 390 Fit -0.246829 391 Fit -0.240602 392 Fit -0.261672 393 Fit -0.255814 394 Fit -0.250546 395 Fit -0.245948 396 Fit -0.241567 397 Fit -0.235867 398 Fit -0.254040 399 Fit -0.245864 400 Fit -0.248411 401 Fit -0.247683 402 Fit -0.255480 403 Fit -0.243326 404 Fit -0.252467 405 Fit -0.236780 406 Fit -0.247221 407 Fit -0.254005 408 Fit -0.245362 409 Fit -0.234399 410 Fit -0.230934 411 Fit -0.242335 412 Fit -0.250465 413 Fit -0.257296 414 Fit -0.260752 415 Fit -0.248195 416 Fit -0.237545 417 Fit -0.226965 418 Fit -0.241002 419 Fit -0.249857 420 Fit -0.257820 421 Fit -0.267013 422 Fit -0.275862 423 Fit -0.277585 424 Fit -0.269559 425 Fit -0.257566 426 Fit -0.246224 427 Fit -0.235756 428 Fit -0.225660 429 Fit -0.239782 430 Fit -0.249041 431 Fit -0.256761 432 Fit -0.262038 433 Fit -0.260808 434 Fit -0.253089 435 Fit -0.243131 436 Fit -0.233124 437 Fit -0.240606 438 Fit -0.249462 439 Fit -0.250727 440 Fit -0.242676 441 Fit -0.233038 442 Fit -0.241688 443 Fit -0.160389 444 Fit -0.156552 445 Fit -0.161343 446 Fit -0.170118 447 Fit -0.180960 448 Fit -0.187315 449 Fit -0.181371 450 Fit -0.164313 451 Fit -0.249617 452 Fit -0.174412 453 Fit -0.169016 454 Fit -0.164812 455 Fit -0.245155 456 Fit -0.171500 457 Fit -0.166917 458 Fit -0.163115 459 Fit -0.163885 460 Fit -0.218532 461 Fit -0.193544 462 Fit -0.199790 463 Fit -0.249423 464 Fit -0.250231 465 Fit -0.246311 466 Fit -0.252155 467 Fit -0.232537 468 Fit -0.217275 469 Fit -0.188608 470 Fit -0.187039 471 Fit -0.186650 472 Fit -0.184376 473 Fit -0.183058 474 Fit -0.188381 475 Fit -0.191589 476 Fit -0.195131 477 Fit -0.191506 478 Fit -0.197193 479 Fit -0.201790 480 Fit -0.195488 481 Fit -0.200752 482 Fit -0.206006 483 Fit -0.210508 484 Fit -0.221420 485 Fit -0.224057 486 Fit -0.221449 487 Fit -0.193620 488 Fit -0.193799 489 Fit -0.194488 490 Fit -0.196304 491 Fit -0.199453 492 Fit -0.203628 493 Fit -0.208376 494 Fit -0.213131 495 Fit -0.217473 496 Fit -0.218854 497 Fit -0.218116 498 Fit -0.211824 499 Fit -0.198266 500 Fit -0.199631 501 Fit -0.201422 502 Fit -0.204243 503 Fit -0.208083 504 Fit -0.212395 505 Fit -0.216330 506 Fit -0.214626 507 Fit -0.211632 508 Fit -0.201347 509 Fit -0.203923 510 Fit -0.206766 511 Fit -0.210233 512 Fit -0.213448 513 Fit -0.210222 514 Fit -0.205287 515 Fit -0.205735 516 Fit -0.209294 517 Fit -0.205988 518 Fit -0.182703 519 Fit -0.184369 520 Fit -0.186564 521 Fit -0.184057 522 Fit -0.178102 523 Fit -0.191367 524 Fit -0.201027 525 Fit -0.173276 526 Fit -0.181383 527 Fit -0.196358 528 Fit -0.209097 529 Fit -0.186433 530 Fit -0.169462 531 Fit -0.175968 532 Fit -0.184774 533 Fit -0.216159 534 Fit -0.191968 535 Fit -0.165960 536 Fit -0.239786 537 Fit -0.162981 538 Fit -0.160659 539 Fit -0.158759 540 Fit -0.156720 541 Fit -0.158379 542 Fit -0.157625 543 Fit -0.159723 544 Fit -0.161748 545 Fit -0.155361 546 Fit -0.153192 547 Fit -0.153720 548 Fit -0.155842 549 Fit -0.151338 550 Fit -0.149020 551 Fit -0.149046 552 Fit -0.151416 553 Fit -0.155869 554 Fit -0.159776 555 Fit -0.153368 556 Fit -0.148723 557 Fit -0.146038 558 Fit -0.145348 559 Fit -0.146640 560 Fit -0.149831 561 Fit -0.154683 562 Fit -0.160530 563 Fit -0.162621 564 Fit -0.155636 565 Fit -0.149889 566 Fit -0.145903 567 Fit -0.143774 568 Fit -0.143526 569 Fit -0.145143 570 Fit -0.148562 571 Fit -0.153627 572 Fit -0.160002 573 Fit -0.167059 574 Fit -0.178355 575 Fit -0.157173 576 Fit -0.151097 577 Fit -0.146587 578 Fit -0.143921 579 Fit -0.143199 580 Fit -0.144452 581 Fit -0.147668 582 Fit -0.152783 583 Fit -0.159670 584 Fit -0.168163 585 Fit -0.181774 586 Fit -0.158373 587 Fit -0.152234 588 Fit -0.147680 589 Fit -0.145211 590 Fit -0.145037 591 Fit -0.147252 592 Fit -0.151894 593 Fit -0.158986 594 Fit -0.168673 595 Fit -0.183079 596 Fit -0.164040 597 Fit -0.157239 598 Fit -0.151862 599 Fit -0.148885 600 Fit -0.148814 601 Fit -0.151903 602 Fit -0.158317 603 Fit -0.168353 604 Fit -0.181762 605 Fit -0.178034 606 Fit -0.168453 607 Fit -0.160680 608 Fit -0.155564 609 Fit -0.154438 610 Fit -0.158117 611 Fit -0.167040 612 Fit -0.178428 613 Fit -0.191544 614 Fit -0.184102 615 Fit -0.170740 616 Fit -0.163147 617 Fit -0.165392 618 Fit -0.174334 619 Fit -0.219490 620 Fit -0.202345 621 Fit -0.189552 622 Fit -0.180918 623 Fit -0.234085 624 Fit -0.219937 625 Fit -0.204445 626 Fit -0.191201 627 Fit -0.181187 628 Fit -0.174308 629 Fit -0.170085 630 Fit -0.167838 631 Fit -0.217590 632 Fit -0.203690 633 Fit -0.190786 634 Fit -0.180311 635 Fit -0.172615 636 Fit -0.167552 637 Fit -0.164776 638 Fit -0.163829 639 Fit -0.232510 640 Fit -0.217224 641 Fit -0.202928 642 Fit -0.189906 643 Fit -0.179112 644 Fit -0.170983 645 Fit -0.165519 646 Fit -0.162506 647 Fit -0.161631 648 Fit -0.162385 649 Fit -0.219537 650 Fit -0.203440 651 Fit -0.189542 652 Fit -0.178156 653 Fit -0.169677 654 Fit -0.164181 655 Fit -0.161510 656 Fit -0.161399 657 Fit -0.163446 658 Fit -0.225450 659 Fit -0.211915 660 Fit -0.197093 661 Fit -0.183905 662 Fit -0.173525 663 Fit -0.166553 664 Fit -0.163112 665 Fit -0.163040 666 Fit -0.166049 667 Fit -0.171675 668 Fit -0.182789 669 Fit -0.186923 670 Fit -0.192441 671 Fit -0.202184 672 Fit -0.205225 673 Fit -0.197237 674 Fit -0.185145 675 Fit -0.174544 676 Fit -0.168007 677 Fit -0.166329 678 Fit -0.169285 679 Fit -0.175738 680 Fit -0.180021 681 Fit -0.186943 682 Fit -0.189703 683 Fit -0.181467 684 Fit -0.173005 685 Fit -0.173246 686 Fit -0.179630 687 Fit -0.191243 688 Fit -0.186751 689 Fit -0.197174 690 Fit -0.206996 691 Fit -0.200289 692 Fit -0.185470 693 Fit -0.180899 694 Fit -0.185781 695 Fit -0.192874 696 Fit -0.202079 697 Fit -0.216160 698 Fit -0.230774 699 Fit -0.230895 700 Fit -0.214092 701 Fit -0.194422 702 Fit -0.180669 703 Fit -0.174233 704 Fit -0.174073 705 Fit -0.178681 706 Fit -0.197080 707 Fit -0.206251 708 Fit -0.222673 709 Fit -0.246241 710 Fit -0.217835 711 Fit -0.195531 712 Fit -0.180763 713 Fit -0.172320 714 Fit -0.168840 715 Fit -0.168952 716 Fit -0.231982 717 Fit -0.204937 718 Fit -0.186978 719 Fit -0.175644 720 Fit -0.169171 721 Fit -0.166339 722 Fit -0.165883 723 Fit -0.225752 724 Fit -0.201748 725 Fit -0.185914 726 Fit -0.175702 727 Fit -0.169541 728 Fit -0.166366 729 Fit -0.165228 730 Fit -0.243025 731 Fit -0.214914 732 Fit -0.195964 733 Fit -0.183292 734 Fit -0.175057 735 Fit -0.170019 736 Fit -0.167193 737 Fit -0.249638 738 Fit -0.222839 739 Fit -0.203216 740 Fit -0.189544 741 Fit -0.180343 742 Fit -0.200951 743 Fit -0.203364 744 Fit -0.201108 745 Fit -0.197944 746 Fit -0.205146 747 Fit -0.205104 748 Fit -0.201282 749 Fit -0.211520 750 Fit -0.212953 751 Fit -0.206028 752 Fit -0.196642 753 Fit -0.191071 754 Fit -0.199535 755 Fit -0.217978 756 Fit -0.222368 757 Fit -0.211888 758 Fit -0.202289 759 Fit -0.199352 760 Fit -0.203538 761 Fit -0.225760 762 Fit -0.231718 763 Fit -0.225141 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