Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Phenthoate CONF274 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H17O4PS2)] C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 303.2297609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7966,-.7352,.761;3.3166,1.1525,1.703;2.0719,.8528,.2851;-1.2863,-2.6531,.1465;1.1232,2.0505,-.1831;2.6544,.5218,-1.1719;-.8709,-2.5394,-2.0538;-.3618,-.6527,-.6694;-1.5139,.2914,-.4418;-.8585,-2.0573,-.9578;-1.8314,1.2192,-1.4261;-2.2766,.2514,.7224;-2.894,2.0949,-1.2548;-3.3366,1.1265,.8937;-3.6496,2.0509,-.0939;-1.8561,-3.9627,.0307;-3.291,-3.9193,-.4479;.4306,2.8207,.7944;3.6668,-.4704,-1.2956;.1989,-.342,-1.5508;-1.2382,1.2654,-2.3307;-2.0305,-.4515,1.5072;-3.1269,2.8144,-2.0286;-3.9196,1.0886,1.8045;-4.4768,2.7346,.0439;-1.2415,-4.58,-.6263;-1.7955,-4.3744,1.037;-3.9035,-3.2862,.1933;-3.3654,-3.5553,-1.4708;-3.71,-4.9257,-.4217;-.2387,2.1995,1.3919;-.1637,3.5488,.2491;1.133,3.3331,1.4527;4.542,-.2155,-.6969;3.9427,-.5055,-2.3462;3.2986,-1.4519,-.9893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246063/Gau-1174438.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246063/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF274/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Phenthoate CONF274 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.0916 1.8425 1.9104 1.598 1.6037 1.3257 1.4328 1.4242 1.4229 1.1974 1.5068 1.5175 1.0898 1.3894 1.3924 1.3876 1.0828 1.3852 1.0819 1.3858 1.082 1.3884 1.0821 1.082 1.5132 1.0911 1.0889 1.0896 1.0883 1.0904 1.0913 1.0865 1.0906 1.0906 1.0868 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 99.9417 110.3303 105.8844 105.7519 119.1239 118.0398 95.9816 118.1477 119.5369 118.7741 113.0489 108.1709 108.4941 110.9986 109.6904 106.1737 119.083 121.814 119.1004 125.3203 111.3033 123.3685 120.5963 119.6846 119.7166 120.292 120.0325 119.6639 120.0598 119.7532 120.1864 120.3438 119.6167 120.0393 119.6077 120.2302 120.1618 112.114 109.988 104.405 111.0924 110.8468 108.1274 111.3226 111.8208 109.2932 108.6862 107.8199 107.7539 111.4773 106.4951 110.8049 108.7124 109.3893 109.8994 111.1199 106.6879 111.2492 109.5449 109.0586 109.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 174.1681 43.997 -57.1215 -87.3011 149.3644 34.598 77.7886 -47.1044 -173.9344 -75.8323 48.1698 175.7774 -2.3258 176.6796 -79.5699 44.5653 160.3661 -60.1124 -178.5411 61.97 -58.3549 -177.7086 63.3665 131.5369 -49.0513 -106.7052 72.7067 10.312 -170.2762 49.3018 -131.6699 -75.2647 103.7636 165.5849 -15.3867 179.3772 -1.2036 -0.0508 179.3684 -179.4189 1.8175 -0.0072 -178.7707 0.0639 179.7746 -179.3551 0.3556 0.0523 -179.755 178.8204 -0.9869 -0.0184 179.8013 -179.7278 0.0919 -0.0394 -179.8592 179.7672 -0.0527 -55.2492 66.5376 -174.2422 -178.7668 -56.9801 62.2402 60.9871 -177.2261 -58.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 563 A 544 A 862 563 2020.6493095772 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.13D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Berny optimization. local minimum Step number 16 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00310 0.00415 0.00643 0.01120 0.01168 0.01358 0.01472 0.01689 0.01921 0.02236 0.02240 0.02248 0.02257 0.02263 0.02266 0.02270 0.02282 0.02636 0.03233 0.05236 0.05311 0.05485 0.05725 0.05850 0.06019 0.06725 0.08414 0.10228 0.10232 0.10733 0.10762 0.11808 0.12162 0.13268 0.13844 0.14804 0.15435 0.15897 0.15992 0.15993 0.15998 0.16000 0.16000 0.16003 0.16010 0.16025 0.16041 0.16048 0.16098 0.16241 0.18450 0.19342 0.20490 0.21749 0.21950 0.22008 0.22084 0.22573 0.23623 0.24086 0.24830 0.25079 0.25286 0.25823 0.29014 0.30184 0.31043 0.31321 0.34583 0.34631 0.34709 0.34735 0.34744 0.34778 0.34809 0.34905 0.34936 0.35073 0.35192 0.35251 0.35335 0.35667 0.35750 0.35754 0.35820 0.37375 0.39448 0.41977 0.42735 0.43162 0.43735 0.45599 0.46927 0.47616 0.47898 0.47954 0.50263 0.50935 0.52311 0.60724 1.06093 -3.06440017e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.01983 3.55419 3.65985 3.04338 3.05595 2.53643 2.74983 2.72760 2.72720 2.27858 2.85882 2.88079 2.05542 2.63966 2.64450 2.63372 2.04806 2.62990 2.04579 2.63276 2.04876 2.63788 2.04893 2.04874 2.86995 2.06182 2.05938 2.06420 2.06175 2.06646 2.06397 2.05484 2.06315 2.06288 2.05604 2.06599 1.73184 1.93607 1.85605 1.83689 2.06898 2.07026 1.66311 2.04635 2.10825 2.09917 1.97752 1.88359 1.85997 1.97505 1.91745 1.84190 2.07414 2.12829 2.08057 2.17834 1.95414 2.15062 2.10293 2.08731 2.09275 2.09932 2.08450 2.09932 2.09591 2.08924 2.09801 2.09899 2.08901 2.09518 2.08864 2.09768 2.09686 1.93497 1.89656 1.81311 1.94908 1.95415 1.91054 1.93202 1.93046 1.91390 1.90240 1.89271 1.89146 1.92607 1.84168 1.92433 1.91120 1.92850 1.93033 1.92668 1.84406 1.92714 1.92597 1.92000 1.91883 -3.13277 0.87824 -0.87303 -1.46076 2.62129 0.65001 1.25033 -0.94321 3.12829 -1.34912 0.82874 3.03950 -0.03541 3.09258 -1.42887 0.71945 2.75234 -1.07912 3.14101 1.05616 -1.03840 -3.12068 1.08847 2.09076 -1.02945 -2.04081 1.12217 0.01276 -3.10745 0.97571 -2.17923 -1.22688 1.90137 2.95907 -0.19587 -3.12665 -0.00635 -0.00585 3.11445 3.12455 -0.00710 0.00442 -3.12723 0.00391 3.13816 -3.11633 0.01793 -0.00106 -3.13868 3.13051 -0.00711 -0.00048 3.13784 -3.13470 0.00362 -0.00093 -3.13925 3.13667 -0.00165 -0.98582 1.12468 -3.07342 -3.10351 -0.99301 1.09207 1.03016 3.14065 -1.05745 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.06316 2.06288 2.05604 2.06599 1.73187 1.93604 1.85609 1.83691 2.06897 2.07026 1.66309 2.04634 2.10828 2.09917 1.97752 1.88366 1.85999 1.97498 1.91745 1.84190 2.07415 2.12827 2.08057 2.17834 1.95415 2.15061 2.10292 2.08731 2.09275 2.09932 2.08450 2.09931 2.09591 2.08924 2.09801 2.09899 2.08901 2.09519 2.08864 2.09768 2.09686 1.93496 1.89655 1.81312 1.94907 1.95417 1.91055 1.93204 1.93045 1.91390 1.90240 1.89271 1.89146 1.92606 1.84168 1.92433 1.91121 1.92850 1.93033 1.92666 1.84405 1.92715 1.92597 1.92000 1.91884 -3.13270 0.87831 -0.87296 -1.46067 2.62142 0.65010 1.25028 -0.94325 3.12826 -1.34893 0.82891 3.03965 -0.03535 3.09261 -1.42899 0.71931 2.75221 -1.07928 3.14085 1.05600 -1.03861 -3.12088 1.08826 2.09061 -1.02960 -2.04093 1.12205 0.01259 -3.10762 0.97538 -2.17959 -1.22721 1.90100 2.95879 -0.19618 -3.12664 -0.00634 -0.00584 3.11446 3.12455 -0.00710 0.00441 -3.12724 0.00391 3.13816 -3.11633 0.01792 -0.00106 -3.13868 3.13051 -0.00712 -0.00049 3.13784 -3.13470 0.00362 -0.00092 -3.13925 3.13669 -0.00165 -0.98599 1.12450 -3.07361 -3.10366 -0.99316 1.09191 1.02999 3.14049 -1.05762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001656 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.102754e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.1272 1.8808 1.9367 1.6105 1.6171 1.3422 1.4551 1.4434 1.4432 1.2058 1.5128 1.5244 1.0877 1.3969 1.3994 1.3937 1.0838 1.3917 1.0826 1.3932 1.0842 1.3959 1.0842 1.0841 1.5187 1.0911 1.0898 1.0923 1.091 1.0935 1.0922 1.0874 1.0918 1.0916 1.088 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 99.227 110.9287 106.3436 105.2459 118.5436 118.617 95.2892 117.2475 120.7939 120.2735 113.3037 107.922 106.5686 113.162 109.8618 105.5329 118.8393 121.9419 119.2077 124.8098 111.9638 123.2216 120.4888 119.5942 119.9058 120.2825 119.4332 120.2819 120.0868 119.7047 120.2072 120.2632 119.6913 120.0451 119.6704 120.1881 120.1412 110.8657 108.6647 103.8834 111.6743 111.9647 109.4661 110.6967 110.6074 109.6586 108.9997 108.4443 108.3728 110.3556 105.5207 110.2561 109.5035 110.4947 110.5998 110.3904 105.6566 110.4172 110.3498 110.0081 109.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 -179.4946 50.3195 -50.0209 -83.6952 150.1888 37.2428 71.6387 -54.0418 179.2378 -77.2991 47.4835 174.1502 -2.0291 177.1919 -81.8684 41.2214 157.6975 -61.829 179.9668 60.5135 -59.4962 -178.8019 62.3646 119.7916 -58.983 -116.9298 64.2956 0.731 -178.0436 55.9039 -124.8606 -70.2953 108.9402 169.5421 -11.2224 -179.1438 -0.3637 -0.3351 178.445 179.0236 -0.4071 0.2534 -179.1773 0.224 179.8036 -178.5523 1.0273 -0.0608 -179.8331 179.365 -0.4073 -0.0276 179.7849 -179.6051 0.2075 -0.0534 -179.866 179.7181 -0.0945 -56.4831 64.4393 -176.094 -177.8178 -56.8955 62.5712 59.0237 179.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0433559792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7966,-.7352,.761;3.3166,1.1525,1.7031;2.0719,.8528,.2851;-1.2863,-2.6531,.1465;1.1232,2.0505,-.1831;2.6544,.5218,-1.1719;-.8708,-2.5394,-2.0538;-.3618,-.6527,-.6694;-1.5139,.2914,-.4418;-.8585,-2.0573,-.9578;-1.8314,1.2192,-1.4261;-2.2766,.2514,.7224;-2.894,2.0949,-1.2548;-3.3366,1.1265,.8937;-3.6496,2.0509,-.0939;-1.8561,-3.9627,.0307;-3.291,-3.9193,-.4479;.4306,2.8207,.7944;3.6668,-.4704,-1.2956;.1989,-.342,-1.5508;-1.2382,1.2654,-2.3307;-2.0305,-.4515,1.5072;-3.1269,2.8144,-2.0286;-3.9196,1.0886,1.8044;-4.4768,2.7346,.0439;-1.2416,-4.58,-.6263;-1.7955,-4.3744,1.037;-3.9035,-3.2862,.1933;-3.3654,-3.5553,-1.4708;-3.7101,-4.9257,-.4217;-.2387,2.1995,1.3919;-.1637,3.5488,.2491;1.133,3.3331,1.4527;4.542,-.2155,-.6969;3.9427,-.5055,-2.3462;3.2986,-1.4519,-.9893; 0.000000 3.286526 0.000000 2.091634 1.910422 0.000000 2.897307 6.171875 4.856802 0.000000 2.959415 3.029015 1.597994 5.295097 0.000000 2.961063 3.016928 1.603671 5.229478 2.378960 0.000000 3.736121 6.728924 5.063333 2.242074 5.342553 4.751398 0.000000 1.842462 4.734691 3.016665 2.349944 3.122277 3.275524 2.394891 0.000000 2.799824 5.354965 3.701577 3.011268 3.180522 4.238043 3.320447 1.506806 0.000000 2.727890 5.900315 4.312840 1.325734 4.626117 4.363203 1.197405 1.517517 2.492410 0.000000 3.938155 6.024704 4.277563 4.214814 3.311391 4.546745 3.929856 2.497222 1.389392 3.449813 0.000000 3.227906 5.749548 4.411633 3.122270 3.951592 5.289281 4.179999 2.534011 1.392380 3.188192 2.398092 0.000000 5.068853 6.943228 5.345462 5.204940 4.157916 5.767672 5.119374 3.782043 2.412101 4.633798 1.387557 2.772900 0.000000 4.535071 6.702315 5.449531 4.364311 4.680052 6.365893 5.310966 3.802411 2.408964 4.439116 2.766847 1.385171 2.397826 0.000000 5.316172 7.250099 5.857853 5.269745 4.773604 6.575756 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4.901820 2.547085 6.006808 5.070882 7.047282 6.267108 7.163296 1.091069 2.172762 7.748809 6.500193 4.545423 6.257942 4.542608 7.947784 6.685376 8.129579 0.000000 4.598417 7.780230 6.698875 2.016451 7.284147 7.110431 3.705894 4.376839 4.949003 3.211451 6.237240 4.636276 7.086250 5.726243 6.870473 1.089777 2.175363 7.557533 7.311209 5.217964 6.751207 3.815929 8.098502 5.880033 7.759150 1.780597 0.000000 5.525260 8.846634 7.400100 2.688821 7.458251 7.719534 3.896568 4.542087 4.426685 3.514206 5.416601 3.913301 5.896331 4.553678 5.522136 2.161542 1.092326 7.580963 8.250550 5.362706 6.085886 3.466454 6.824013 4.645566 6.239269 3.077081 2.519847 0.000000 5.546904 8.852393 7.238967 2.748591 7.361335 7.178812 2.756874 4.219037 4.403991 2.939711 5.183122 4.447115 5.884186 5.246708 5.915281 2.159448 1.091031 7.796494 7.555931 4.735229 5.566363 4.274466 6.679822 5.655936 6.726721 2.501209 3.076722 1.777502 0.000000 6.393714 9.727677 8.323372 3.389200 8.615950 8.433543 4.051891 5.462324 5.726094 4.095922 6.697865 5.475321 7.349765 6.255427 7.154981 2.149344 1.093522 8.940486 8.691865 6.122480 7.176133 4.991658 8.222105 6.410540 7.908069 2.523613 2.514568 1.773357 1.771509 0.000000 3.143072 3.897265 2.938650 5.071391 2.091172 4.205641 5.930611 3.541924 2.940532 4.899504 3.287721 2.961586 3.629357 3.333182 3.652198 6.493880 7.084707 1.092204 5.486231 3.992583 3.840424 3.344387 4.363439 3.922287 4.399527 7.088910 6.713740 6.721887 7.120341 8.141768 0.000000 4.452850 4.537866 3.529617 6.368102 2.026251 4.376859 6.753744 4.439242 3.669128 5.912432 3.279311 4.016640 3.289179 4.021790 3.679358 7.797295 8.231104 1.087375 5.797097 4.524122 3.561137 4.723682 3.591867 4.738494 4.215510 8.325927 8.176338 7.885166 8.067910 9.319196 1.779976 0.000000 4.090242 3.182315 2.927226 6.581584 2.089616 4.209572 7.204691 4.815964 4.482642 6.269909 4.547005 4.733734 4.863490 5.035413 5.099986 8.024136 8.740029 1.091773 5.446757 4.973229 4.778545 5.099919 5.316576 5.596606 5.700649 8.498822 8.230287 8.454439 8.738863 9.795245 1.794401 1.791574 0.000000 4.152497 3.115123 2.917155 6.531283 4.158754 2.090978 5.878188 4.877521 5.991412 5.684702 6.251622 7.054990 7.481956 8.162193 8.354888 7.609499 8.735780 5.421497 1.091627 4.262615 5.693144 7.172037 7.903603 9.026498 9.334656 7.331152 8.034341 9.134235 8.535501 9.589352 5.849419 6.141504 5.512170 0.000000 4.474697 4.500198 3.533641 6.235822 4.379818 2.028302 5.011038 4.476788 5.592345 5.128674 5.641770 6.853735 6.921139 7.937460 7.971346 7.222595 8.148325 5.805171 1.088010 3.577803 4.879878 7.121803 7.235430 8.904867 8.958065 6.852474 7.862288 8.636887 7.744625 8.987465 6.215875 6.315484 6.189090 1.789263 0.000000 3.205079 3.800111 2.939631 5.002101 4.237353 2.092565 4.221926 3.667844 5.027240 4.133355 5.516603 6.086790 6.869574 7.332472 7.675495 5.953404 7.090511 5.504067 1.093275 3.114596 5.047219 6.101079 7.431992 8.185020 8.726099 5.591160 6.437996 7.587076 6.894349 7.892593 5.641588 6.242316 5.863927 1.789856 1.786162 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5391,-.9625,-.9159;-3.8589,-.6646,-1.2463;-2.3653,-.2598,-.0817;2.4148,-1.4919,-.7256;-2.111,1.2739,.3388;-2.3876,-.8277,1.4323;2.143,-2.0136,1.4555;.641,-.4265,.447;1.0779,1.0168,.327;1.8085,-1.4066,.4689;.7867,1.898,1.371;1.741,1.4978,-.8076;1.1574,3.239,1.2887;2.1095,2.8373,-.8901;1.8195,3.7125,.158;3.5865,-2.3498,-.8182;4.8259,-1.6285,-.3183;-1.979,2.3031,-.6646;-2.7181,-2.2094,1.6863;.1168,-.5769,1.3881;.251,1.5379,2.2416;1.9566,.821,-1.6246;.9222,3.9125,2.1051;2.6205,3.2002,-1.7748;2.1056,4.756,.0908;3.3961,-3.2631,-.2524;3.6533,-2.5874,-1.8796;4.9797,-.698,-.8695;4.7352,-1.4008,.7448;5.7042,-2.2642,-.461;-1.1155,2.103,-1.3027;-1.8175,3.2269,-.1143;-2.89,2.3666,-1.263;-3.7182,-2.4361,1.3122;-2.6832,-2.3257,2.7675;-1.9843,-2.8696,1.2163; 0.3822585 0.2263407 0.1716105 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 555 555 555 555 555 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.18D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 555 555 555 555 555 MxSgAt= 36 MxSgA2= 36. 1 1.26212051e+00 3.66019375e-01 -1.07821108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002512455 -0.007604270 0.009603446 0.010451138 0.003464067 0.011657111 -0.002145781 -0.001491999 -0.001543567 -0.002300869 0.001274041 0.011406100 -0.000455755 0.002251460 -0.007460129 -0.003214060 0.004032475 -0.006107099 -0.000546448 -0.006885014 -0.013715798 -0.000912133 0.001865307 -0.005672492 0.000249118 -0.000260949 -0.000633136 0.004191032 0.007827805 0.000169901 0.002301183 0.000764563 -0.005162991 0.000243854 -0.002862792 0.004374309 -0.000796154 0.003377592 -0.003722054 -0.002728128 -0.000454417 0.004438548 -0.004203409 0.003374080 0.000670650 -0.002732633 -0.011572930 0.001354727 -0.003784302 0.000005247 -0.001429533 -0.006796043 0.008456674 0.007167129 0.009274324 -0.008424247 -0.003957536 0.000349198 -0.000903610 0.001022381 0.000919854 -0.000043575 -0.000759688 0.000489377 -0.001304731 -0.000281386 -0.000234954 0.001040008 -0.001147047 -0.000850602 0.000005408 0.001399798 -0.001171925 0.001021958 0.000187753 0.001543966 0.001694543 -0.001601299 0.000513885 0.000623336 0.001501910 -0.000228136 0.001656847 0.001703175 0.001396897 0.001325958 -0.001650509 -0.000591836 -0.002270420 0.000157828 -0.000387145 -0.001963590 -0.000281297 -0.000276518 0.000342192 -0.001556262 0.001344403 0.000449805 0.000132659 0.000734869 0.001217814 0.000668459 -0.000450889 0.000759720 -0.001545528 -0.001707832 -0.000788356 0.000611467 0.013715798 0.004013763 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1906.54814361903 -1906.54814539949 -0.000001780458 -1906.54814535692 0.000000042568 -1906.54814543558 -0.000000078660 -1906.54814543690 -0.000000001324 -1906.54814543720 -0.000000000297 -1906.54814543721 -0.000000000011 -1906.54814543715 0.000000000062 -1906.54814543722 -0.000000000070 -1906.54814543718 0.000000000038 -1906.54814544 10 1.901798455481e+03 -8.512125235100e+03 2.698169010785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92354.700S 2024-05-16T20:29:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.224796 -0.140216 -0.353968 0.045174 0.001650 -0.033122 -0.212279 0.356419 0.327203 -0.341878 -0.021809 -0.588364 -0.178337 -0.327974 -0.200713 -0.185374 -0.395118 -0.436664 -0.338510 0.265093 0.127938 0.146511 0.128016 0.127274 0.128318 0.170445 0.160209 0.147713 0.168463 0.144268 0.185712 0.172090 0.192759 0.186729 0.170141 0.177407 -0.00000 -88.86909 -88.81473 -77.19476 -19.18417 -19.16905 -19.16676 -19.12934 -10.32234 -10.24313 -10.23927 -10.23801 -10.23411 -10.20394 -10.18982 -10.18945 -10.18922 -10.18855 -10.18801 -10.17745 -7.95539 -7.90251 -6.67726 -5.91910 -5.91545 -5.90925 -5.86684 -5.85927 -5.85897 -4.83926 -4.83909 -4.83726 -1.12679 -1.09158 -1.04997 -1.04107 -0.88194 -0.83306 -0.78843 -0.77993 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1.00806 1.00933 1.02071 1.02616 1.04108 1.04976 1.06385 1.07108 1.08024 1.09423 1.09972 1.11290 1.12231 1.12788 1.13164 1.15094 1.15568 1.16686 1.17458 1.19229 1.19866 1.20732 1.22017 1.24633 1.25352 1.27458 1.28557 1.29135 1.30238 1.32300 1.32716 1.34615 1.35744 1.37621 1.39392 1.42078 1.43421 1.45042 1.45492 1.46560 1.46931 1.48724 1.50449 1.50983 1.52077 1.52564 1.53504 1.53848 1.54413 1.55033 1.55311 1.56276 1.56672 1.57416 1.57849 1.58850 1.58987 1.60591 1.62307 1.62509 1.63249 1.64576 1.65386 1.65595 1.66802 1.67480 1.68227 1.68806 1.69960 1.70135 1.71531 1.71620 1.72523 1.73878 1.74238 1.74949 1.75542 1.77085 1.78234 1.79249 1.79466 1.80017 1.81026 1.82358 1.83791 1.84233 1.84786 1.86455 1.86916 1.90235 1.90535 1.91071 1.92927 1.93993 1.94473 1.94945 1.95184 1.96017 1.97075 1.99369 1.99815 2.00910 2.02667 2.03746 2.06430 2.07349 2.08502 2.09316 2.10415 2.11811 2.12472 2.14464 2.15689 2.16452 2.17594 2.20252 2.21568 2.22740 2.27173 2.28912 2.32308 2.34813 2.35967 2.38567 2.41028 2.41618 2.42901 2.44023 2.44934 2.45673 2.48299 2.48391 2.49036 2.49517 2.52011 2.52704 2.55270 2.56674 2.57472 2.58421 2.60504 2.61614 2.62641 2.64205 2.64897 2.65443 2.66214 2.68559 2.69451 2.71680 2.73055 2.73354 2.75710 2.76016 2.77413 2.78256 2.79892 2.81031 2.81663 2.83492 2.84280 2.84735 2.85129 2.85783 2.87527 2.88591 2.89105 2.91792 2.92313 2.93138 2.94943 2.96518 2.98061 2.99079 3.00317 3.02836 3.03581 3.05874 3.08201 3.08969 3.10040 3.13065 3.14108 3.16843 3.18370 3.19850 3.21416 3.28264 3.28659 3.35450 3.38322 3.38784 3.39508 3.41432 3.51931 3.55594 3.58853 3.62976 3.68850 3.71428 3.77579 3.79902 3.80108 3.80556 3.81291 3.81626 3.84506 3.97898 3.98344 4.01022 4.02287 4.03722 4.10168 4.12164 4.14643 4.17570 4.23043 4.29456 4.84016 5.05616 5.07111 5.08935 5.10172 5.10846 5.12574 5.23688 5.38277 5.44758 5.50487 5.61588 5.86545 7.15951 7.97292 8.02445 13.92245 13.97652 14.03723 17.35348 17.36726 17.39639 17.47547 17.50779 17.54686 23.63281 23.81974 23.83137 23.87414 23.90568 23.92734 23.95940 23.96379 23.97624 24.06855 24.09196 24.18480 49.89000 49.90424 49.91379 50.00429 163.28858 189.16862 189.23157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.199931 -0.136925 -0.339839 0.030157 -0.003141 -0.055475 -0.221071 0.517597 0.371013 -0.353072 0.062430 -0.936650 -0.103381 -0.345270 -0.213121 -0.188450 -0.384287 -0.407075 -0.331108 0.266428 0.140970 0.152208 0.128620 0.128185 0.129355 0.174943 0.163546 0.147842 0.168318 0.145788 0.185727 0.173507 0.192183 0.187607 0.172184 0.180327 -0.00000 1.32337541e+00 5.16338485e-01 -3.38187791e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3637 1.3124 -0.0860 3.6117 -138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673 -5.6569 10.6465 -4.9896 -0.9385 -13.4921 -1.3673 86.7243 11.5046 12.4279 2.7563 -30.8888 -5.2693 -1.3991 3.4131 1.6565 29.7588 -5200.4979 -2683.0235 -946.7838 -169.4832 -167.5265 -9.8627 11.3624 -78.8725 -5.2709 -1227.0778 -1033.4441 -619.0285 -32.3149 -84.8662 20.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1906.5481454 4.797E-9 3.891E-6 -0.1719669,6.1354517,-5.9634848,-3.7358251,-9.3000686,-3.482463 C01 [X(C12H17O4P1S2)] -1.3955114 -0.249668 -0.096361 0.000005353 0.000007426 -0.000002001 0.000003898 0.000002187 0.000002626 -0.000012045 -0.000015133 0.000004778 -0.000002629 -0.000004657 -0.000002166 -0.000004936 0.000009476 0.000006300 0.000014635 0.000001811 -0.000006049 -0.000000391 -0.000004159 -0.000005734 0.000010715 -0.000002532 0.000003531 -0.000006619 0.000001963 -0.000000291 -0.000007166 0.000003272 0.000006471 0.000000788 -0.000000267 -0.000001237 0.000002267 -0.000001990 -0.000000954 -0.000000138 -0.000000948 -0.000000190 -0.000001186 0.000000633 0.000000448 -0.000000211 -0.000000302 0.000001144 0.000006334 0.000006094 0.000002318 -0.000003763 0.000000417 -0.000001782 0.000000202 -0.000004579 -0.000006959 -0.000011551 0.000001487 -0.000000820 -0.000000495 -0.000000565 0.000000511 -0.000000109 -0.000000001 0.000000242 0.000000466 -0.000001166 0.000000037 0.000000027 -0.000000013 0.000000202 -0.000000054 -0.000000462 0.000000203 -0.000000143 -0.000000224 0.000000349 0.000000329 -0.000000245 -0.000002011 0.000000921 0.000000124 0.000000268 0.000000312 0.000000014 0.000000154 0.000001027 0.000001195 -0.000000744 0.000001791 -0.000000356 -0.000000068 -0.000000426 -0.000000400 -0.000000034 0.000000627 0.000000854 -0.000000142 0.000000769 0.000000432 0.000001082 0.000000973 0.000001414 0.000000256 -0.000000655 -0.000000036 -0.000000566 0.000001079 -0.000000766 0.000000829 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8405,-.7326,.8558;3.4734,1.1972,1.6059;2.0786,.9036,.2947;-1.3706,-2.6859,.2749;1.0866,2.1219,-.0594;2.505,.6086,-1.237;-.709,-2.7357,-1.8845;-.3434,-.73,-.6056;-1.4815,.2548,-.4521;-.8158,-2.1621,-.8293;-1.6231,1.2736,-1.3972;-2.378,.1889,.6204;-2.6485,2.2101,-1.2792;-3.4008,1.1252,.7387;-3.54,2.1388,-.2109;-1.919,-4.0298,.1716;-3.3128,-4.0005,-.4307;.3612,2.8106,.9812;3.5301,-.3634,-1.5325;.2476,-.4778,-1.4832;-.9171,1.3457,-2.2163;-2.2636,-.5912,1.3623;-2.7446,2.9975,-2.0183;-4.0884,1.0668,1.575;-4.3361,2.8685,-.1156;-1.2366,-4.6408,-.4213;-1.927,-4.3888,1.2005;-3.9722,-3.3543,.1532;-3.2792,-3.6374,-1.459;-3.733,-5.01,-.4352;-.3112,2.1209,1.496;-.222,3.5746,.4727;1.0568,3.266,1.6889;4.4701,-.0823,-1.0538;3.6395,-.3549,-2.6149;3.2218,-1.357,-1.1966; Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Phenthoate CONF274 gas EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8405,-.7326,.8558;3.4734,1.1972,1.6059;2.0786,.9036,.2947;-1.3706,-2.6859,.2749;1.0866,2.1219,-.0594;2.505,.6086,-1.237;-.709,-2.7357,-1.8845;-.3434,-.73,-.6056;-1.4815,.2548,-.4521;-.8158,-2.1621,-.8293;-1.6231,1.2736,-1.3972;-2.378,.1889,.6204;-2.6485,2.2101,-1.2792;-3.4008,1.1252,.7387;-3.54,2.1388,-.2109;-1.919,-4.0298,.1716;-3.3128,-4.0005,-.4307;.3612,2.8106,.9812;3.5301,-.3634,-1.5325;.2476,-.4778,-1.4832;-.9171,1.3457,-2.2163;-2.2636,-.5912,1.3623;-2.7446,2.9975,-2.0183;-4.0884,1.0668,1.575;-4.3361,2.8685,-.1156;-1.2366,-4.6408,-.4213;-1.927,-4.3888,1.2005;-3.9722,-3.3543,.1532;-3.2792,-3.6374,-1.459;-3.733,-5.01,-.4352;-.3112,2.1209,1.496;-.222,3.5746,.4727;1.0568,3.266,1.6889;4.4701,-.0823,-1.0538;3.6395,-.3549,-2.6149;3.2218,-1.357,-1.1966; Optimization Phenthoate CONF274 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF274/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.1272 1.8808 1.9367 1.6105 1.6171 1.3422 1.4551 1.4434 1.4432 1.2058 1.5128 1.5244 1.0877 1.3969 1.3994 1.3937 1.0838 1.3917 1.0826 1.3932 1.0842 1.3959 1.0842 1.0841 1.5187 1.0911 1.0898 1.0923 1.091 1.0935 1.0922 1.0874 1.0918 1.0916 1.088 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 99.227 110.9287 106.3436 105.2459 118.5436 118.617 95.2892 117.2475 120.7939 120.2735 113.3037 107.922 106.5686 113.162 109.8618 105.5329 118.8393 121.9419 119.2077 124.8098 111.9638 123.2216 120.4888 119.5942 119.9058 120.2825 119.4332 120.2819 120.0868 119.7047 120.2072 120.2632 119.6913 120.0451 119.6704 120.1881 120.1412 110.8657 108.6647 103.8834 111.6743 111.9647 109.4661 110.6967 110.6074 109.6586 108.9997 108.4443 108.3728 110.3556 105.5207 110.2561 109.5035 110.4947 110.5998 110.3904 105.6566 110.4172 110.3498 110.0081 109.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 -179.4946 50.3195 -50.0209 -83.6952 150.1888 37.2428 71.6387 -54.0418 179.2378 -77.2991 47.4835 174.1502 -2.0291 177.1919 -81.8684 41.2214 157.6975 -61.829 179.9668 60.5135 -59.4962 -178.8019 62.3646 119.7916 -58.983 -116.9298 64.2956 0.731 -178.0436 55.9039 -124.8606 -70.2953 108.9402 169.5421 -11.2224 -179.1438 -0.3637 -0.3351 178.445 179.0236 -0.4071 0.2534 -179.1773 0.224 179.8036 -178.5523 1.0273 -0.0608 -179.8331 179.365 -0.4073 -0.0276 179.7849 -179.6051 0.2075 -0.0534 -179.866 179.7181 -0.0945 -56.4831 64.4393 -176.094 -177.8178 -56.8955 62.5712 59.0237 179.946 -60.5873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00141 0.00145 0.00216 0.00250 0.00328 0.00531 0.00584 0.00916 0.01236 0.01645 0.01712 0.01758 0.01902 0.02083 0.02334 0.02458 0.02637 0.02817 0.02857 0.03152 0.04415 0.04492 0.04572 0.04596 0.05215 0.06040 0.06225 0.07501 0.08413 0.08463 0.08490 0.08541 0.09617 0.09993 0.10588 0.11019 0.11311 0.11666 0.12061 0.12263 0.12403 0.12472 0.12616 0.12722 0.12807 0.13270 0.14347 0.14627 0.14855 0.15149 0.16392 0.16658 0.16944 0.18587 0.18834 0.18901 0.18914 0.19006 0.19134 0.19422 0.19477 0.20454 0.21882 0.22608 0.23150 0.23752 0.24112 0.28194 0.28625 0.29568 0.30587 0.30634 0.32545 0.32611 0.33320 0.33487 0.33493 0.33636 0.33758 0.34057 0.34262 0.34456 0.34546 0.34952 0.35065 0.35379 0.35440 0.35527 0.35648 0.35682 0.35762 0.37252 0.37741 0.39701 0.41114 0.42194 0.44788 0.46231 0.46406 0.46535 0.50544 0.86056 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00052002 0.00000019 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.01983 3.55419 3.65985 3.04338 3.05595 2.53643 2.74983 2.72760 2.72720 2.27858 2.85882 2.88079 2.05542 2.63966 2.64450 2.63372 2.04806 2.62990 2.04579 2.63276 2.04876 2.63788 2.04893 2.04874 2.86995 2.06182 2.05938 2.06420 2.06175 2.06646 2.06397 2.05484 2.06315 2.06288 2.05604 2.06599 1.73184 1.93607 1.85605 1.83689 2.06898 2.07026 1.66311 2.04635 2.10825 2.09917 1.97752 1.88359 1.85997 1.97505 1.91745 1.84190 2.07414 2.12829 2.08057 2.17834 1.95414 2.15062 2.10293 2.08731 2.09275 2.09932 2.08450 2.09932 2.09591 2.08924 2.09801 2.09899 2.08901 2.09518 2.08864 2.09768 2.09686 1.93497 1.89656 1.81311 1.94908 1.95415 1.91054 1.93202 1.93046 1.91390 1.90240 1.89271 1.89146 1.92607 1.84168 1.92433 1.91120 1.92850 1.93033 1.92668 1.84406 1.92714 1.92597 1.92000 1.91883 -3.13277 0.87824 -0.87303 -1.46076 2.62129 0.65001 1.25033 -0.94321 3.12829 -1.34912 0.82874 3.03950 -0.03541 3.09258 -1.42887 0.71945 2.75234 -1.07912 3.14101 1.05616 -1.03840 -3.12068 1.08847 2.09076 -1.02945 -2.04081 1.12217 0.01276 -3.10745 0.97571 -2.17923 -1.22688 1.90137 2.95907 -0.19587 -3.12665 -0.00635 -0.00585 3.11445 3.12455 -0.00710 0.00442 -3.12723 0.00391 3.13816 -3.11633 0.01793 -0.00106 -3.13868 3.13051 -0.00711 -0.00048 3.13784 -3.13470 0.00362 -0.00093 -3.13925 3.13667 -0.00165 -0.98582 1.12468 -3.07342 -3.10351 -0.99301 1.09207 1.03016 3.14065 -1.05745 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00008 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00013 0.00003 -0.00016 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00004 -0.00000 -0.00002 -0.00001 0.00010 0.00008 0.00007 0.00005 0.00016 0.00006 -0.00012 -0.00014 -0.00008 0.00052 0.00050 0.00044 -0.00003 -0.00010 -0.00006 -0.00009 -0.00007 -0.00080 -0.00082 -0.00079 -0.00071 -0.00070 -0.00072 -0.00010 -0.00012 -0.00006 -0.00007 -0.00014 -0.00016 -0.00059 -0.00066 -0.00058 -0.00064 -0.00049 -0.00055 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00014 -0.00015 -0.00012 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00007 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00008 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00013 0.00003 -0.00016 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00004 -0.00000 -0.00002 -0.00001 0.00010 0.00008 0.00007 0.00005 0.00016 0.00006 -0.00012 -0.00014 -0.00008 0.00052 0.00050 0.00044 -0.00003 -0.00010 -0.00006 -0.00009 -0.00007 -0.00080 -0.00082 -0.00079 -0.00071 -0.00070 -0.00072 -0.00010 -0.00012 -0.00006 -0.00007 -0.00014 -0.00016 -0.00059 -0.00066 -0.00058 -0.00064 -0.00049 -0.00055 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00014 -0.00015 -0.00012 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 4.01975 3.55415 3.65987 3.04340 3.05598 2.53643 2.74980 2.72756 2.72717 2.27859 2.85885 2.88079 2.05542 2.63966 2.64449 2.63372 2.04805 2.62991 2.04579 2.63276 2.04876 2.63788 2.04893 2.04874 2.86996 2.06182 2.05938 2.06420 2.06175 2.06646 2.06397 2.05484 2.06316 2.06288 2.05604 2.06600 1.73186 1.93605 1.85612 1.83691 2.06895 2.07023 1.66309 2.04634 2.10830 2.09915 1.97753 1.88372 1.86000 1.97489 1.91744 1.84191 2.07416 2.12825 2.08058 2.17834 1.95415 2.15061 2.10291 2.08732 2.09276 2.09932 2.08450 2.09932 2.09591 2.08924 2.09801 2.09898 2.08901 2.09519 2.08865 2.09768 2.09686 1.93495 1.89656 1.81312 1.94907 1.95417 1.91055 1.93203 1.93045 1.91390 1.90240 1.89272 1.89147 1.92605 1.84169 1.92436 1.91121 1.92850 1.93029 1.92666 1.84406 1.92718 1.92596 1.91998 1.91882 -3.13267 0.87832 -0.87296 -1.46071 2.62145 0.65007 1.25022 -0.94335 3.12821 -1.34861 0.82924 3.03993 -0.03544 3.09249 -1.42893 0.71936 2.75227 -1.07992 3.14020 1.05537 -1.03911 -3.12138 1.08775 2.09065 -1.02957 -2.04087 1.12210 0.01262 -3.10760 0.97512 -2.17988 -1.22746 1.90072 2.95858 -0.19642 -3.12666 -0.00636 -0.00584 3.11446 3.12456 -0.00709 0.00441 -3.12724 0.00391 3.13816 -3.11632 0.01792 -0.00106 -3.13868 3.13051 -0.00711 -0.00049 3.13783 -3.13470 0.00363 -0.00092 -3.13925 3.13668 -0.00165 -0.98595 1.12454 -3.07357 -3.10362 -0.99314 1.09194 1.03003 3.14052 -1.05759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002333 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.011843e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 2005.6535582916 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439348943 0.000000 3.349485 0.000000 2.127202 1.936709 0.000000 3.006936 6.349353 4.978157 0.000000 3.007775 3.053728 1.610489 5.409723 0.000000 2.991538 3.060403 1.617138 5.306607 2.385157 0.000000 3.731241 6.718799 5.075826 2.259027 5.491031 4.683283 0.000000 1.880795 4.813826 3.057028 2.378258 3.236780 3.210012 2.406653 0.000000 2.842053 5.447424 3.694973 3.031314 3.199289 4.078462 3.404671 1.512823 0.000000 2.761507 5.967531 4.363370 1.342223 4.750178 4.343992 1.205772 1.524449 2.535113 0.000000 3.894868 5.915932 4.086751 4.305537 3.138714 4.184407 4.140963 2.505680 1.396850 3.574637 0.000000 3.356105 6.018890 4.525276 3.065773 4.025221 5.241229 4.196849 2.546973 1.399408 3.173220 2.411906 0.000000 5.038928 6.843037 5.150636 5.293350 3.930189 5.396806 5.346878 3.796196 2.422624 4.762049 1.393707 2.786938 0.000000 4.631817 6.929028 5.501759 4.343042 4.665493 6.248930 5.388331 3.820541 2.420593 4.466259 2.782874 1.391685 2.411414 0.000000 5.345220 7.305797 5.774865 5.312297 4.629053 6.319528 5.880153 4.313183 2.800856 5.128465 2.414584 2.417321 1.393196 1.395907 0.000000 4.353650 7.645686 6.350948 1.455148 6.850618 6.562828 2.714101 3.738361 4.351846 2.389026 5.538510 4.267298 6.447780 5.393735 6.389540 0.000000 5.439108 8.787276 7.324179 2.449126 7.548280 7.465980 3.239317 4.420851 4.632669 3.126336 5.621850 4.419219 6.303376 5.258180 6.147420 1.518713 0.000000 3.577751 3.560770 2.656529 5.806088 1.443383 3.790180 6.333999 3.943442 3.461557 5.421359 3.457852 3.808864 3.811628 4.129424 4.134234 7.255838 7.866626 0.000000 3.615837 3.505368 2.655365 5.716462 3.783838 1.443173 4.870501 3.999745 5.163907 4.755678 5.408646 6.312385 6.697919 7.443906 7.615341 6.785238 7.827414 5.141471 0.000000 2.426348 4.770051 2.902004 3.253511 3.080508 2.517284 2.484797 1.087682 2.142380 2.096439 2.564043 3.429814 3.956498 4.562616 4.776089 4.477646 5.117975 4.110959 3.284869 0.000000 4.104405 5.823002 3.933766 4.760857 3.044565 3.635002 4.100126 2.689192 2.149664 3.773360 1.083785 3.394047 2.150159 3.866475 3.395599 5.966738 6.124477 3.742230 4.813113 2.284528 0.000000 3.148279 6.014174 4.714675 2.523465 4.539352 5.561948 4.190154 2.752972 2.149251 3.060543 3.391517 1.082586 3.869480 2.151329 3.399575 3.655263 3.992397 4.313616 6.480615 3.796791 4.286122 0.000000 5.918348 7.418850 5.744319 6.280739 4.391111 5.820328 6.085302 4.653510 3.401543 5.635138 2.148325 3.871066 1.084156 3.396583 2.153202 7.406757 7.198205 4.321824 7.134682 4.617066 2.471345 4.953584 0.000000 5.296103 7.562953 6.300532 4.812432 5.528553 7.182647 6.152026 4.691276 3.400608 5.188074 3.867108 2.146442 3.395163 1.084248 2.154002 5.714138 5.504681 4.815886 8.351240 5.526220 4.950669 2.474660 4.294769 0.000000 6.380356 8.169777 6.721379 6.308628 5.474122 7.291496 6.905948 5.397279 3.885003 6.181323 3.398023 3.399444 2.152995 2.154939 1.084149 7.315210 6.951934 4.824042 8.621476 5.837673 4.292028 4.295253 2.483823 2.483157 0.000000 4.606388 7.770146 6.499496 2.079444 7.159776 6.497748 2.459398 4.015720 4.901820 2.547085 6.006808 5.070882 7.047282 6.267108 7.163296 1.091069 2.172762 7.748809 6.500193 4.545423 6.257942 4.542608 7.947784 6.685376 8.129579 0.000000 4.598417 7.780230 6.698875 2.016451 7.284147 7.110431 3.705894 4.376839 4.949003 3.211451 6.237240 4.636276 7.086250 5.726243 6.870473 1.089777 2.175363 7.557533 7.311209 5.217964 6.751207 3.815929 8.098502 5.880033 7.759150 1.780597 0.000000 5.525260 8.846634 7.400100 2.688821 7.458251 7.719534 3.896568 4.542087 4.426685 3.514206 5.416601 3.913301 5.896331 4.553678 5.522136 2.161542 1.092326 7.580963 8.250550 5.362706 6.085886 3.466454 6.824013 4.645566 6.239269 3.077081 2.519847 0.000000 5.546904 8.852393 7.238967 2.748591 7.361335 7.178812 2.756874 4.219037 4.403991 2.939711 5.183122 4.447115 5.884186 5.246708 5.915281 2.159448 1.091031 7.796494 7.555931 4.735229 5.566363 4.274466 6.679822 5.655936 6.726721 2.501209 3.076722 1.777502 0.000000 6.393714 9.727677 8.323372 3.389200 8.615950 8.433543 4.051891 5.462324 5.726094 4.095922 6.697865 5.475321 7.349765 6.255427 7.154981 2.149344 1.093522 8.940486 8.691865 6.122480 7.176133 4.991658 8.222105 6.410540 7.908069 2.523613 2.514568 1.773357 1.771509 0.000000 3.143072 3.897265 2.938650 5.071391 2.091172 4.205641 5.930611 3.541924 2.940532 4.899504 3.287721 2.961586 3.629357 3.333182 3.652198 6.493880 7.084707 1.092204 5.486231 3.992583 3.840424 3.344387 4.363439 3.922287 4.399527 7.088910 6.713740 6.721887 7.120341 8.141768 0.000000 4.452850 4.537866 3.529617 6.368102 2.026251 4.376859 6.753744 4.439242 3.669128 5.912432 3.279311 4.016640 3.289179 4.021790 3.679358 7.797295 8.231104 1.087375 5.797097 4.524122 3.561137 4.723682 3.591867 4.738494 4.215510 8.325927 8.176338 7.885166 8.067910 9.319196 1.779976 0.000000 4.090242 3.182315 2.927226 6.581584 2.089616 4.209572 7.204691 4.815964 4.482642 6.269909 4.547005 4.733734 4.863490 5.035413 5.099986 8.024136 8.740029 1.091773 5.446757 4.973229 4.778545 5.099919 5.316576 5.596606 5.700649 8.498822 8.230287 8.454439 8.738863 9.795245 1.794401 1.791574 0.000000 4.152497 3.115123 2.917155 6.531283 4.158754 2.090978 5.878188 4.877521 5.991412 5.684702 6.251622 7.054990 7.481956 8.162193 8.354888 7.609499 8.735780 5.421497 1.091627 4.262615 5.693144 7.172037 7.903603 9.026498 9.334656 7.331152 8.034341 9.134235 8.535501 9.589352 5.849419 6.141504 5.512170 0.000000 4.474697 4.500198 3.533641 6.235822 4.379818 2.028302 5.011038 4.476788 5.592345 5.128674 5.641770 6.853735 6.921139 7.937460 7.971346 7.222595 8.148325 5.805171 1.088010 3.577803 4.879878 7.121803 7.235430 8.904867 8.958065 6.852474 7.862288 8.636887 7.744625 8.987465 6.215875 6.315484 6.189090 1.789263 0.000000 3.205079 3.800111 2.939631 5.002101 4.237353 2.092565 4.221926 3.667844 5.027240 4.133355 5.516603 6.086790 6.869574 7.332472 7.675495 5.953404 7.090511 5.504067 1.093275 3.114596 5.047219 6.101079 7.431992 8.185020 8.726099 5.591160 6.437996 7.587076 6.894349 7.892593 5.641588 6.242316 5.863927 1.789856 1.786162 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5391,-.9625,-.9159;-3.8589,-.6646,-1.2463;-2.3653,-.2598,-.0817;2.4148,-1.4919,-.7256;-2.111,1.2739,.3388;-2.3876,-.8277,1.4323;2.143,-2.0136,1.4555;.641,-.4265,.447;1.0779,1.0168,.327;1.8085,-1.4066,.4689;.7867,1.898,1.371;1.741,1.4978,-.8076;1.1574,3.239,1.2887;2.1095,2.8373,-.8901;1.8195,3.7125,.158;3.5865,-2.3498,-.8182;4.8259,-1.6285,-.3183;-1.979,2.3031,-.6646;-2.7181,-2.2094,1.6863;.1168,-.5769,1.3881;.251,1.5379,2.2416;1.9566,.821,-1.6246;.9222,3.9125,2.1051;2.6205,3.2002,-1.7748;2.1056,4.756,.0908;3.3961,-3.2631,-.2524;3.6533,-2.5874,-1.8796;4.9797,-.698,-.8695;4.7352,-1.4008,.7448;5.7042,-2.2642,-.461;-1.1155,2.103,-1.3027;-1.8175,3.2269,-.1143;-2.89,2.3666,-1.263;-3.7182,-2.4361,1.3122;-2.6832,-2.3257,2.7675;-1.9843,-2.8696,1.2163; 0.3822585 0.2263407 0.1716105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.18D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 555 555 555 555 555 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54814543736 -1906.54814544 1 1.901798455279e+03 -8.512125237276e+03 2.698169013163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.00% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.23D+02 5.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 7.20D+01 1.17D+00. 108 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 7.70D-01 7.43D-02. 108 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 3.88D-03 5.59D-03. 108 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 1.55D-05 3.43D-04. 98 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 2.84D-08 1.16D-05. 36 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 3.68D-11 6.31D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 4.70D-14 3.08D-08. 1 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 4.26D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 678 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.819 13.648 226.847 2.183 1.273 187.105 334.988 17.113 333.005 2.547 9.431 336.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49012.900S 2024-05-16T21:04:25.000 -88.86909 -88.81473 -77.19476 -19.18417 -19.16905 -19.16676 -19.12934 -10.32234 -10.24313 -10.23927 -10.23801 -10.23411 -10.20394 -10.18982 -10.18945 -10.18922 -10.18855 -10.18801 -10.17745 -7.95539 -7.90251 -6.67726 -5.91910 -5.91545 -5.90925 -5.86684 -5.85927 -5.85897 -4.83926 -4.83909 -4.83726 -1.12679 -1.09158 -1.04997 -1.04107 -0.88194 -0.83306 -0.78843 -0.77993 -0.76343 -0.74637 -0.72132 -0.70365 -0.69622 -0.66437 -0.62426 -0.61108 -0.57779 -0.57273 -0.54025 -0.52657 -0.51827 -0.50904 -0.49394 -0.49036 -0.48455 -0.47471 -0.47225 -0.46866 -0.45504 -0.45121 -0.44761 -0.43846 -0.43315 -0.42116 -0.40784 -0.39762 -0.39241 -0.38316 -0.37869 -0.37054 -0.36407 -0.36322 -0.35565 -0.34412 -0.32775 -0.32559 -0.31294 -0.30417 -0.27930 -0.27062 -0.26398 -0.25010 -0.24825 -0.05166 -0.02846 -0.01987 -0.01007 -0.00431 0.00106 0.00594 0.01113 0.01513 0.01945 0.02244 0.02301 0.02494 0.03147 0.03694 0.04263 0.04663 0.05073 0.05311 0.05716 0.06116 0.06411 0.06692 0.07034 0.07353 0.07992 0.08215 0.08398 0.08761 0.08790 0.09328 0.09513 0.09795 0.10298 0.10464 0.10831 0.10910 0.11448 0.12081 0.12149 0.12415 0.13425 0.13537 0.13818 0.14337 0.14499 0.15198 0.15441 0.15482 0.15913 0.16268 0.16532 0.16798 0.16945 0.17250 0.17974 0.18140 0.18240 0.18739 0.18927 0.19484 0.19644 0.19830 0.20276 0.20473 0.20656 0.20799 0.21367 0.21776 0.21846 0.22557 0.22799 0.23086 0.23680 0.23977 0.24300 0.24337 0.24649 0.24860 0.25179 0.25915 0.26299 0.26663 0.26726 0.27163 0.27843 0.27920 0.28480 0.28661 0.29258 0.29860 0.30325 0.30446 0.31203 0.31912 0.32291 0.32526 0.33106 0.33502 0.33792 0.34160 0.34668 0.35159 0.35342 0.35641 0.36250 0.36626 0.36751 0.37350 0.37618 0.38018 0.38389 0.39336 0.40125 0.40578 0.40596 0.41865 0.42463 0.42945 0.44016 0.44505 0.46230 0.46413 0.47293 0.47523 0.47923 0.49274 0.50416 0.51546 0.52133 0.52676 0.53240 0.53769 0.54624 0.54772 0.54965 0.56249 0.56562 0.57038 0.58056 0.58841 0.59461 0.59810 0.60508 0.61703 0.62078 0.63433 0.63754 0.64828 0.65053 0.65979 0.66461 0.66975 0.67313 0.67482 0.67698 0.68099 0.68713 0.69471 0.69866 0.70741 0.70974 0.71183 0.71477 0.71931 0.71984 0.73414 0.74203 0.74981 0.75291 0.76860 0.77680 0.77949 0.78812 0.79076 0.79852 0.82208 0.82838 0.83395 0.83651 0.83787 0.85216 0.86268 0.86917 0.87520 0.88527 0.89060 0.89192 0.90978 0.91680 0.92101 0.92624 0.94217 0.95604 0.96250 0.96998 0.98632 1.00054 1.00806 1.00933 1.02071 1.02616 1.04108 1.04976 1.06385 1.07108 1.08024 1.09423 1.09972 1.11290 1.12231 1.12788 1.13164 1.15094 1.15568 1.16686 1.17458 1.19229 1.19866 1.20732 1.22017 1.24633 1.25352 1.27458 1.28557 1.29135 1.30238 1.32300 1.32716 1.34615 1.35744 1.37621 1.39392 1.42078 1.43421 1.45042 1.45492 1.46560 1.46931 1.48724 1.50449 1.50983 1.52077 1.52564 1.53504 1.53848 1.54413 1.55033 1.55311 1.56276 1.56672 1.57416 1.57849 1.58850 1.58987 1.60591 1.62307 1.62509 1.63249 1.64576 1.65386 1.65595 1.66802 1.67480 1.68227 1.68806 1.69960 1.70135 1.71531 1.71620 1.72523 1.73878 1.74238 1.74949 1.75542 1.77085 1.78234 1.79249 1.79466 1.80017 1.81026 1.82358 1.83791 1.84233 1.84786 1.86455 1.86916 1.90235 1.90535 1.91071 1.92927 1.93993 1.94473 1.94945 1.95184 1.96017 1.97075 1.99369 1.99815 2.00910 2.02667 2.03746 2.06430 2.07349 2.08502 2.09316 2.10415 2.11811 2.12472 2.14464 2.15689 2.16452 2.17594 2.20252 2.21568 2.22740 2.27173 2.28912 2.32308 2.34813 2.35967 2.38567 2.41028 2.41618 2.42901 2.44023 2.44934 2.45673 2.48299 2.48391 2.49036 2.49517 2.52011 2.52704 2.55270 2.56674 2.57472 2.58421 2.60504 2.61614 2.62641 2.64205 2.64897 2.65443 2.66214 2.68559 2.69451 2.71680 2.73055 2.73354 2.75710 2.76016 2.77413 2.78256 2.79892 2.81031 2.81663 2.83492 2.84280 2.84735 2.85129 2.85783 2.87527 2.88591 2.89105 2.91792 2.92313 2.93138 2.94943 2.96518 2.98061 2.99079 3.00317 3.02836 3.03581 3.05874 3.08201 3.08969 3.10040 3.13065 3.14108 3.16843 3.18370 3.19850 3.21416 3.28264 3.28659 3.35450 3.38322 3.38784 3.39508 3.41432 3.51931 3.55594 3.58853 3.62976 3.68850 3.71428 3.77579 3.79902 3.80108 3.80556 3.81291 3.81626 3.84506 3.97898 3.98344 4.01022 4.02287 4.03722 4.10168 4.12164 4.14643 4.17570 4.23043 4.29456 4.84016 5.05616 5.07111 5.08935 5.10172 5.10846 5.12574 5.23688 5.38277 5.44758 5.50487 5.61588 5.86545 7.15951 7.97292 8.02445 13.92245 13.97652 14.03723 17.35348 17.36726 17.39639 17.47547 17.50779 17.54686 23.63281 23.81974 23.83137 23.87414 23.90568 23.92734 23.95940 23.96379 23.97624 24.06855 24.09196 24.18480 49.89000 49.90424 49.91379 50.00429 163.28858 189.16862 189.23157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.199931 -0.136925 -0.339839 0.030157 -0.003141 -0.055475 -0.221071 0.517597 0.371014 -0.353072 0.062430 -0.936650 -0.103381 -0.345270 -0.213121 -0.188450 -0.384287 -0.407075 -0.331108 0.266428 0.140970 0.152208 0.128620 0.128185 0.129355 0.174943 0.163546 0.147842 0.168318 0.145788 0.185727 0.173507 0.192183 0.187607 0.172184 0.180327 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O C C C C C C C C C C C C 0.199931 -0.136925 -0.339839 0.030157 -0.003141 -0.055475 -0.221071 0.784025 0.371014 -0.353072 0.203400 -0.784443 0.025238 -0.217085 -0.083766 0.150038 0.077661 0.144342 0.209010 -0.00000 1.32337539e+00 5.16338434e-01 -3.38183731e-02 2.44818684e+02 1.36482217e+01 2.26847011e+02 2.18268191e+00 1.27321888e+00 1.87104839e+02 -3.4438 -0.0022 -0.0015 -0.0011 0.8579 3.0733 21.0932 29.4732 34.4303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0863 29.4703 34.4197 47.8834 58.5930 67.3242 79.3206 92.8136 95.2863 117.2471 120.2971 124.9419 143.4799 155.6985 167.1242 194.8906 204.1635 219.2997 254.0484 265.7231 298.4042 334.4237 363.6837 380.0325 391.1322 410.1610 413.0016 440.9863 471.9278 513.1729 582.2749 631.5315 634.7225 690.8915 707.3913 730.5331 752.7477 780.0973 784.7261 815.6631 820.6491 857.6950 866.9605 875.0968 932.1513 948.8027 991.6864 1007.3046 1018.3255 1030.0180 1039.1013 1053.2313 1079.7469 1110.8015 1116.2240 1174.1713 1177.1345 1190.4793 1191.4276 1194.6340 1195.0469 1204.6164 1217.0443 1236.9156 1253.6309 1300.4129 1330.1159 1351.1313 1378.5515 1397.9752 1422.1389 1472.3859 1475.8770 1485.5328 1486.0250 1488.4500 1489.1351 1497.0379 1497.3249 1500.4444 1507.2781 1525.3832 1623.0880 1640.8011 1785.1401 3030.7372 3035.4780 3037.0087 3069.5092 3101.4346 3106.8842 3110.2652 3112.9682 3125.5665 3133.0353 3146.1808 3152.5450 3160.8835 3170.1165 3180.0803 3188.8286 3198.6037 4.5816 4.4719 4.1424 4.8629 4.4588 3.3522 3.5764 1.5881 2.9102 2.9788 1.8417 1.7848 4.4875 3.6187 4.1265 4.4907 4.8126 1.3956 5.4708 5.2898 4.2521 3.5215 10.3356 6.6879 7.5247 6.0230 3.0006 3.7397 13.4477 3.6133 7.6084 6.3982 16.4046 4.8532 1.8246 4.5117 2.9975 8.7436 1.9961 8.5683 1.7431 1.2722 3.5250 3.4513 1.8508 2.0087 1.3765 1.2934 6.1612 10.1746 4.6281 2.2685 10.2955 1.6505 1.9835 1.2557 1.2580 1.3233 1.1359 1.7351 1.3610 2.4769 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oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF274 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phenthoate CONF274 gas Redundant internal coordinates found in file. 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1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 2005.6535582916 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439348943 0.000000 3.349485 0.000000 2.127202 1.936709 0.000000 3.006936 6.349353 4.978157 0.000000 3.007775 3.053728 1.610489 5.409723 0.000000 2.991538 3.060403 1.617138 5.306607 2.385157 0.000000 3.731241 6.718799 5.075826 2.259027 5.491031 4.683283 0.000000 1.880795 4.813826 3.057028 2.378258 3.236780 3.210012 2.406653 0.000000 2.842053 5.447424 3.694973 3.031314 3.199289 4.078462 3.404671 1.512823 0.000000 2.761507 5.967531 4.363370 1.342223 4.750178 4.343992 1.205772 1.524449 2.535113 0.000000 3.894868 5.915932 4.086751 4.305537 3.138714 4.184407 4.140963 2.505680 1.396850 3.574637 0.000000 3.356105 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3.999745 5.163907 4.755678 5.408646 6.312385 6.697919 7.443906 7.615341 6.785238 7.827414 5.141471 0.000000 2.426348 4.770051 2.902004 3.253511 3.080508 2.517284 2.484797 1.087682 2.142380 2.096439 2.564043 3.429814 3.956498 4.562616 4.776089 4.477646 5.117975 4.110959 3.284869 0.000000 4.104405 5.823002 3.933766 4.760857 3.044565 3.635002 4.100126 2.689192 2.149664 3.773360 1.083785 3.394047 2.150159 3.866475 3.395599 5.966738 6.124477 3.742230 4.813113 2.284528 0.000000 3.148279 6.014174 4.714675 2.523465 4.539352 5.561948 4.190154 2.752972 2.149251 3.060543 3.391517 1.082586 3.869480 2.151329 3.399575 3.655263 3.992397 4.313616 6.480615 3.796791 4.286122 0.000000 5.918348 7.418850 5.744319 6.280739 4.391111 5.820328 6.085302 4.653510 3.401543 5.635138 2.148325 3.871066 1.084156 3.396583 2.153202 7.406757 7.198205 4.321824 7.134682 4.617066 2.471345 4.953584 0.000000 5.296103 7.562953 6.300532 4.812432 5.528553 7.182647 6.152026 4.691276 3.400608 5.188074 3.867108 2.146442 3.395163 1.084248 2.154002 5.714138 5.504681 4.815886 8.351240 5.526220 4.950669 2.474660 4.294769 0.000000 6.380356 8.169777 6.721379 6.308628 5.474122 7.291496 6.905948 5.397279 3.885003 6.181323 3.398023 3.399444 2.152995 2.154939 1.084149 7.315210 6.951934 4.824042 8.621476 5.837673 4.292028 4.295253 2.483823 2.483157 0.000000 4.606388 7.770146 6.499496 2.079444 7.159776 6.497748 2.459398 4.015720 4.901820 2.547085 6.006808 5.070882 7.047282 6.267108 7.163296 1.091069 2.172762 7.748809 6.500193 4.545423 6.257942 4.542608 7.947784 6.685376 8.129579 0.000000 4.598417 7.780230 6.698875 2.016451 7.284147 7.110431 3.705894 4.376839 4.949003 3.211451 6.237240 4.636276 7.086250 5.726243 6.870473 1.089777 2.175363 7.557533 7.311209 5.217964 6.751207 3.815929 8.098502 5.880033 7.759150 1.780597 0.000000 5.525260 8.846634 7.400100 2.688821 7.458251 7.719534 3.896568 4.542087 4.426685 3.514206 5.416601 3.913301 5.896331 4.553678 5.522136 2.161542 1.092326 7.580963 8.250550 5.362706 6.085886 3.466454 6.824013 4.645566 6.239269 3.077081 2.519847 0.000000 5.546904 8.852393 7.238967 2.748591 7.361335 7.178812 2.756874 4.219037 4.403991 2.939711 5.183122 4.447115 5.884186 5.246708 5.915281 2.159448 1.091031 7.796494 7.555931 4.735229 5.566363 4.274466 6.679822 5.655936 6.726721 2.501209 3.076722 1.777502 0.000000 6.393714 9.727677 8.323372 3.389200 8.615950 8.433543 4.051891 5.462324 5.726094 4.095922 6.697865 5.475321 7.349765 6.255427 7.154981 2.149344 1.093522 8.940486 8.691865 6.122480 7.176133 4.991658 8.222105 6.410540 7.908069 2.523613 2.514568 1.773357 1.771509 0.000000 3.143072 3.897265 2.938650 5.071391 2.091172 4.205641 5.930611 3.541924 2.940532 4.899504 3.287721 2.961586 3.629357 3.333182 3.652198 6.493880 7.084707 1.092204 5.486231 3.992583 3.840424 3.344387 4.363439 3.922287 4.399527 7.088910 6.713740 6.721887 7.120341 8.141768 0.000000 4.452850 4.537866 3.529617 6.368102 2.026251 4.376859 6.753744 4.439242 3.669128 5.912432 3.279311 4.016640 3.289179 4.021790 3.679358 7.797295 8.231104 1.087375 5.797097 4.524122 3.561137 4.723682 3.591867 4.738494 4.215510 8.325927 8.176338 7.885166 8.067910 9.319196 1.779976 0.000000 4.090242 3.182315 2.927226 6.581584 2.089616 4.209572 7.204691 4.815964 4.482642 6.269909 4.547005 4.733734 4.863490 5.035413 5.099986 8.024136 8.740029 1.091773 5.446757 4.973229 4.778545 5.099919 5.316576 5.596606 5.700649 8.498822 8.230287 8.454439 8.738863 9.795245 1.794401 1.791574 0.000000 4.152497 3.115123 2.917155 6.531283 4.158754 2.090978 5.878188 4.877521 5.991412 5.684702 6.251622 7.054990 7.481956 8.162193 8.354888 7.609499 8.735780 5.421497 1.091627 4.262615 5.693144 7.172037 7.903603 9.026498 9.334656 7.331152 8.034341 9.134235 8.535501 9.589352 5.849419 6.141504 5.512170 0.000000 4.474697 4.500198 3.533641 6.235822 4.379818 2.028302 5.011038 4.476788 5.592345 5.128674 5.641770 6.853735 6.921139 7.937460 7.971346 7.222595 8.148325 5.805171 1.088010 3.577803 4.879878 7.121803 7.235430 8.904867 8.958065 6.852474 7.862288 8.636887 7.744625 8.987465 6.215875 6.315484 6.189090 1.789263 0.000000 3.205079 3.800111 2.939631 5.002101 4.237353 2.092565 4.221926 3.667844 5.027240 4.133355 5.516603 6.086790 6.869574 7.332472 7.675495 5.953404 7.090511 5.504067 1.093275 3.114596 5.047219 6.101079 7.431992 8.185020 8.726099 5.591160 6.437996 7.587076 6.894349 7.892593 5.641588 6.242316 5.863927 1.789856 1.786162 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5391,-.9625,-.9159;-3.8589,-.6646,-1.2463;-2.3653,-.2598,-.0817;2.4148,-1.4919,-.7256;-2.111,1.2739,.3388;-2.3876,-.8277,1.4323;2.143,-2.0136,1.4555;.641,-.4265,.447;1.0779,1.0168,.327;1.8085,-1.4066,.4689;.7867,1.898,1.371;1.741,1.4978,-.8076;1.1574,3.239,1.2887;2.1095,2.8373,-.8901;1.8195,3.7125,.158;3.5865,-2.3498,-.8182;4.8259,-1.6285,-.3183;-1.979,2.3031,-.6646;-2.7181,-2.2094,1.6863;.1168,-.5769,1.3881;.251,1.5379,2.2416;1.9566,.821,-1.6246;.9222,3.9125,2.1051;2.6205,3.2002,-1.7748;2.1056,4.756,.0908;3.3961,-3.2631,-.2524;3.6533,-2.5874,-1.8796;4.9797,-.698,-.8695;4.7352,-1.4008,.7448;5.7042,-2.2642,-.461;-1.1155,2.103,-1.3027;-1.8175,3.2269,-.1143;-2.89,2.3666,-1.263;-3.7182,-2.4361,1.3122;-2.6832,-2.3257,2.7675;-1.9843,-2.8696,1.2163; 0.3822585 0.2263407 0.1716105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.18D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 555 555 555 555 555 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54814543730 -1906.54814544 1 1.901798455672e+03 -8.512125235666e+03 2.698169011159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.199931 -0.136925 -0.339839 0.030157 -0.003141 -0.055475 -0.221071 0.517597 0.371013 -0.353072 0.062430 -0.936650 -0.103381 -0.345270 -0.213121 -0.188450 -0.384287 -0.407075 -0.331108 0.266428 0.140970 0.152208 0.128620 0.128185 0.129355 0.174943 0.163546 0.147842 0.168318 0.145788 0.185727 0.173507 0.192183 0.187607 0.172184 0.180327 0.00000 3.3637 1.3124 -0.0860 3.6117 -138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673 -5.6569 10.6465 -4.9896 -0.9385 -13.4921 -1.3673 86.7243 11.5046 12.4279 2.7563 -30.8888 -5.2693 -1.3991 3.4131 1.6565 29.7588 -5200.4977 -2683.0234 -946.7837 -169.4832 -167.5264 -9.8627 11.3624 -78.8725 -5.2709 -1227.0777 -1033.4441 -619.0285 -32.3149 -84.8662 20.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Phenthoate CONF274 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5481454 RMSD=8.551e-09 Dipole=-1.3955114,-0.2496679,-0.0963604 Quadrupole=-0.171963,6.1354501,-5.9634871,-3.735826,-9.300067,-3.4824612 PG=C01 [X(C12H17O4P1S2)] 0 0.8404876723 -0.7326423639 0.8557800203 0 3.4734074988 1.1971647845 1.6058647982 0 2.0785600254 0.9036296506 0.2947277802 0 -1.3705822216 -2.685948161 0.2748936119 0 1.0865866506 2.1219262414 -0.0594153534 0 2.5050390297 0.6085655713 -1.2369997369 0 -0.7089621412 -2.7356951229 -1.8845018489 0 -0.3434365681 -0.7299911877 -0.6056260407 0 -1.4815147652 0.2548106541 -0.4520824325 0 -0.8157576637 -2.1620598302 -0.8293136118 0 -1.6230749672 1.2736056468 -1.3971796666 0 -2.378028024 0.1888784454 0.6204189936 0 -2.6484846668 2.2101061304 -1.27918958 0 -3.4007730108 1.1252436149 0.7387427574 0 -3.5399550044 2.1388114276 -0.2109231227 0 -1.9189646298 -4.0298441634 0.1715663451 0 -3.3128241841 -4.0004771883 -0.4307472758 0 0.3612436983 2.8106468566 0.9812076797 0 3.5301272349 -0.3633593837 -1.532471535 0 0.2476223727 -0.4777976838 -1.4831793675 0 -0.9170761034 1.3456813938 -2.2163010836 0 -2.2635566542 -0.5911873493 1.3622985969 0 -2.7446310362 2.9974593532 -2.0182594044 0 -4.0883588034 1.0667574824 1.5750436428 0 -4.3360936501 2.8685112353 -0.1156311415 0 -1.2365761147 -4.6407894515 -0.4213276325 0 -1.9270214198 -4.3888018777 1.2004967812 0 -3.9721594815 -3.3543319453 0.1531616918 0 -3.2792251421 -3.6374114632 -1.459047932 0 -3.7329895384 -5.0100473328 -0.4352256688 0 -0.3112078118 2.1208954772 1.4959522628 0 -0.2219844412 3.5745897538 0.4726601836 0 1.0567698472 3.266003496 1.688924453 0 4.4700699276 -0.0822813255 -1.0537726009 0 3.6394799656 -0.3549352322 -2.6149392836 0 3.2217701621 -1.3570110954 -1.1965824367 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8405,-.7326,.8558;3.4734,1.1972,1.6059;2.0786,.9036,.2947;-1.3706,-2.6859,.2749;1.0866,2.1219,-.0594;2.505,.6086,-1.237;-.709,-2.7357,-1.8845;-.3434,-.73,-.6056;-1.4815,.2548,-.4521;-.8158,-2.1621,-.8293;-1.6231,1.2736,-1.3972;-2.378,.1889,.6204;-2.6485,2.2101,-1.2792;-3.4008,1.1252,.7387;-3.54,2.1388,-.2109;-1.919,-4.0298,.1716;-3.3128,-4.0005,-.4307;.3612,2.8106,.9812;3.5301,-.3634,-1.5325;.2476,-.4778,-1.4832;-.9171,1.3457,-2.2163;-2.2636,-.5912,1.3623;-2.7446,2.9975,-2.0183;-4.0884,1.0668,1.575;-4.3361,2.8685,-.1156;-1.2366,-4.6408,-.4213;-1.927,-4.3888,1.2005;-3.9722,-3.3543,.1532;-3.2792,-3.6374,-1.459;-3.733,-5.01,-.4352;-.3112,2.1209,1.496;-.222,3.5746,.4727;1.0568,3.266,1.6889;4.4701,-.0823,-1.0538;3.6395,-.3549,-2.6149;3.2218,-1.357,-1.1966; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF274 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Phenthoate CONF274 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 2005.6535582916 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439348943 0.000000 3.349485 0.000000 2.127202 1.936709 0.000000 3.006936 6.349353 4.978157 0.000000 3.007775 3.053728 1.610489 5.409723 0.000000 2.991538 3.060403 1.617138 5.306607 2.385157 0.000000 3.731241 6.718799 5.075826 2.259027 5.491031 4.683283 0.000000 1.880795 4.813826 3.057028 2.378258 3.236780 3.210012 2.406653 0.000000 2.842053 5.447424 3.694973 3.031314 3.199289 4.078462 3.404671 1.512823 0.000000 2.761507 5.967531 4.363370 1.342223 4.750178 4.343992 1.205772 1.524449 2.535113 0.000000 3.894868 5.915932 4.086751 4.305537 3.138714 4.184407 4.140963 2.505680 1.396850 3.574637 0.000000 3.356105 6.018890 4.525276 3.065773 4.025221 5.241229 4.196849 2.546973 1.399408 3.173220 2.411906 0.000000 5.038928 6.843037 5.150636 5.293350 3.930189 5.396806 5.346878 3.796196 2.422624 4.762049 1.393707 2.786938 0.000000 4.631817 6.929028 5.501759 4.343042 4.665493 6.248930 5.388331 3.820541 2.420593 4.466259 2.782874 1.391685 2.411414 0.000000 5.345220 7.305797 5.774865 5.312297 4.629053 6.319528 5.880153 4.313183 2.800856 5.128465 2.414584 2.417321 1.393196 1.395907 0.000000 4.353650 7.645686 6.350948 1.455148 6.850618 6.562828 2.714101 3.738361 4.351846 2.389026 5.538510 4.267298 6.447780 5.393735 6.389540 0.000000 5.439108 8.787276 7.324179 2.449126 7.548280 7.465980 3.239317 4.420851 4.632669 3.126336 5.621850 4.419219 6.303376 5.258180 6.147420 1.518713 0.000000 3.577751 3.560770 2.656529 5.806088 1.443383 3.790180 6.333999 3.943442 3.461557 5.421359 3.457852 3.808864 3.811628 4.129424 4.134234 7.255838 7.866626 0.000000 3.615837 3.505368 2.655365 5.716462 3.783838 1.443173 4.870501 3.999745 5.163907 4.755678 5.408646 6.312385 6.697919 7.443906 7.615341 6.785238 7.827414 5.141471 0.000000 2.426348 4.770051 2.902004 3.253511 3.080508 2.517284 2.484797 1.087682 2.142380 2.096439 2.564043 3.429814 3.956498 4.562616 4.776089 4.477646 5.117975 4.110959 3.284869 0.000000 4.104405 5.823002 3.933766 4.760857 3.044565 3.635002 4.100126 2.689192 2.149664 3.773360 1.083785 3.394047 2.150159 3.866475 3.395599 5.966738 6.124477 3.742230 4.813113 2.284528 0.000000 3.148279 6.014174 4.714675 2.523465 4.539352 5.561948 4.190154 2.752972 2.149251 3.060543 3.391517 1.082586 3.869480 2.151329 3.399575 3.655263 3.992397 4.313616 6.480615 3.796791 4.286122 0.000000 5.918348 7.418850 5.744319 6.280739 4.391111 5.820328 6.085302 4.653510 3.401543 5.635138 2.148325 3.871066 1.084156 3.396583 2.153202 7.406757 7.198205 4.321824 7.134682 4.617066 2.471345 4.953584 0.000000 5.296103 7.562953 6.300532 4.812432 5.528553 7.182647 6.152026 4.691276 3.400608 5.188074 3.867108 2.146442 3.395163 1.084248 2.154002 5.714138 5.504681 4.815886 8.351240 5.526220 4.950669 2.474660 4.294769 0.000000 6.380356 8.169777 6.721379 6.308628 5.474122 7.291496 6.905948 5.397279 3.885003 6.181323 3.398023 3.399444 2.152995 2.154939 1.084149 7.315210 6.951934 4.824042 8.621476 5.837673 4.292028 4.295253 2.483823 2.483157 0.000000 4.606388 7.770146 6.499496 2.079444 7.159776 6.497748 2.459398 4.015720 4.901820 2.547085 6.006808 5.070882 7.047282 6.267108 7.163296 1.091069 2.172762 7.748809 6.500193 4.545423 6.257942 4.542608 7.947784 6.685376 8.129579 0.000000 4.598417 7.780230 6.698875 2.016451 7.284147 7.110431 3.705894 4.376839 4.949003 3.211451 6.237240 4.636276 7.086250 5.726243 6.870473 1.089777 2.175363 7.557533 7.311209 5.217964 6.751207 3.815929 8.098502 5.880033 7.759150 1.780597 0.000000 5.525260 8.846634 7.400100 2.688821 7.458251 7.719534 3.896568 4.542087 4.426685 3.514206 5.416601 3.913301 5.896331 4.553678 5.522136 2.161542 1.092326 7.580963 8.250550 5.362706 6.085886 3.466454 6.824013 4.645566 6.239269 3.077081 2.519847 0.000000 5.546904 8.852393 7.238967 2.748591 7.361335 7.178812 2.756874 4.219037 4.403991 2.939711 5.183122 4.447115 5.884186 5.246708 5.915281 2.159448 1.091031 7.796494 7.555931 4.735229 5.566363 4.274466 6.679822 5.655936 6.726721 2.501209 3.076722 1.777502 0.000000 6.393714 9.727677 8.323372 3.389200 8.615950 8.433543 4.051891 5.462324 5.726094 4.095922 6.697865 5.475321 7.349765 6.255427 7.154981 2.149344 1.093522 8.940486 8.691865 6.122480 7.176133 4.991658 8.222105 6.410540 7.908069 2.523613 2.514568 1.773357 1.771509 0.000000 3.143072 3.897265 2.938650 5.071391 2.091172 4.205641 5.930611 3.541924 2.940532 4.899504 3.287721 2.961586 3.629357 3.333182 3.652198 6.493880 7.084707 1.092204 5.486231 3.992583 3.840424 3.344387 4.363439 3.922287 4.399527 7.088910 6.713740 6.721887 7.120341 8.141768 0.000000 4.452850 4.537866 3.529617 6.368102 2.026251 4.376859 6.753744 4.439242 3.669128 5.912432 3.279311 4.016640 3.289179 4.021790 3.679358 7.797295 8.231104 1.087375 5.797097 4.524122 3.561137 4.723682 3.591867 4.738494 4.215510 8.325927 8.176338 7.885166 8.067910 9.319196 1.779976 0.000000 4.090242 3.182315 2.927226 6.581584 2.089616 4.209572 7.204691 4.815964 4.482642 6.269909 4.547005 4.733734 4.863490 5.035413 5.099986 8.024136 8.740029 1.091773 5.446757 4.973229 4.778545 5.099919 5.316576 5.596606 5.700649 8.498822 8.230287 8.454439 8.738863 9.795245 1.794401 1.791574 0.000000 4.152497 3.115123 2.917155 6.531283 4.158754 2.090978 5.878188 4.877521 5.991412 5.684702 6.251622 7.054990 7.481956 8.162193 8.354888 7.609499 8.735780 5.421497 1.091627 4.262615 5.693144 7.172037 7.903603 9.026498 9.334656 7.331152 8.034341 9.134235 8.535501 9.589352 5.849419 6.141504 5.512170 0.000000 4.474697 4.500198 3.533641 6.235822 4.379818 2.028302 5.011038 4.476788 5.592345 5.128674 5.641770 6.853735 6.921139 7.937460 7.971346 7.222595 8.148325 5.805171 1.088010 3.577803 4.879878 7.121803 7.235430 8.904867 8.958065 6.852474 7.862288 8.636887 7.744625 8.987465 6.215875 6.315484 6.189090 1.789263 0.000000 3.205079 3.800111 2.939631 5.002101 4.237353 2.092565 4.221926 3.667844 5.027240 4.133355 5.516603 6.086790 6.869574 7.332472 7.675495 5.953404 7.090511 5.504067 1.093275 3.114596 5.047219 6.101079 7.431992 8.185020 8.726099 5.591160 6.437996 7.587076 6.894349 7.892593 5.641588 6.242316 5.863927 1.789856 1.786162 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5391,-.9625,-.9159;-3.8589,-.6646,-1.2463;-2.3653,-.2598,-.0817;2.4148,-1.4919,-.7256;-2.111,1.2739,.3388;-2.3876,-.8277,1.4323;2.143,-2.0136,1.4555;.641,-.4265,.447;1.0779,1.0168,.327;1.8085,-1.4066,.4689;.7867,1.898,1.371;1.741,1.4978,-.8076;1.1574,3.239,1.2887;2.1095,2.8373,-.8901;1.8195,3.7125,.158;3.5865,-2.3498,-.8182;4.8259,-1.6285,-.3183;-1.979,2.3031,-.6646;-2.7181,-2.2094,1.6863;.1168,-.5769,1.3881;.251,1.5379,2.2416;1.9566,.821,-1.6246;.9222,3.9125,2.1051;2.6205,3.2002,-1.7748;2.1056,4.756,.0908;3.3961,-3.2631,-.2524;3.6533,-2.5874,-1.8796;4.9797,-.698,-.8695;4.7352,-1.4008,.7448;5.7042,-2.2642,-.461;-1.1155,2.103,-1.3027;-1.8175,3.2269,-.1143;-2.89,2.3666,-1.263;-3.7182,-2.4361,1.3122;-2.6832,-2.3257,2.7675;-1.9843,-2.8696,1.2163; 0.3822585 0.2263407 0.1716105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.18D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 555 555 555 555 555 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54814543730 -1906.54814544 1 1.901798455673e+03 -8.512125235666e+03 2.698169011159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6035 269.32 0.0018 0.000 80 85 -0.15242 83 85 -0.40427 84 85 0.54403 -1906.37896910 2 Singlet-A 4.7847 259.12 0.0929 0.000 83 85 0.54077 84 85 0.42033 3 Singlet-A 5.0558 245.23 0.0054 0.000 80 85 0.11274 81 85 0.51054 82 85 -0.16302 82 86 -0.30956 84 86 -0.28139 4 Singlet-A 5.1349 241.45 0.0467 0.000 81 85 0.16733 82 85 0.55993 83 86 -0.13646 83 87 -0.24839 84 87 0.11321 5 Singlet-A 5.1927 238.77 0.0146 0.000 80 85 -0.22258 82 85 -0.21605 83 87 -0.18534 84 86 0.16587 84 87 0.52453 6 Singlet-A 5.2710 235.22 0.0026 0.000 80 85 0.52333 81 85 -0.15525 82 85 -0.18129 83 85 -0.14773 83 86 -0.12195 83 87 -0.27769 7 Singlet-A 5.3509 231.71 0.0233 0.000 80 85 0.20747 82 85 0.12784 83 86 0.16529 83 87 0.44776 83 88 0.16823 83 89 0.10770 84 87 0.33167 8 Singlet-A 5.4811 226.20 0.0305 0.000 80 86 0.10463 81 85 -0.10803 83 86 0.49231 83 87 -0.19130 84 86 -0.40341 84 87 0.11410 9 Singlet-A 5.5502 223.39 0.0135 0.000 81 85 0.16600 82 86 -0.17619 83 86 0.41195 83 87 -0.15390 84 86 0.44739 84 87 -0.15222 10 Singlet-A 5.7614 215.20 0.0342 0.000 79 85 -0.10710 81 86 -0.13753 82 87 -0.10962 83 88 0.13171 84 87 -0.13392 84 88 0.54185 84 89 0.13445 84 92 -0.13112 84 93 0.10254 PT19689.900S 2024-05-16T21:18:28.000 -88.86909 -88.81473 -77.19476 -19.18417 -19.16905 -19.16676 -19.12934 -10.32234 -10.24313 -10.23927 -10.23801 -10.23411 -10.20394 -10.18982 -10.18945 -10.18922 -10.18855 -10.18801 -10.17745 -7.95539 -7.90251 -6.67726 -5.91910 -5.91545 -5.90925 -5.86684 -5.85927 -5.85897 -4.83926 -4.83909 -4.83726 -1.12679 -1.09158 -1.04997 -1.04107 -0.88194 -0.83306 -0.78843 -0.77993 -0.76343 -0.74637 -0.72132 -0.70365 -0.69622 -0.66437 -0.62426 -0.61108 -0.57779 -0.57273 -0.54025 -0.52657 -0.51827 -0.50904 -0.49394 -0.49036 -0.48455 -0.47471 -0.47225 -0.46866 -0.45504 -0.45121 -0.44761 -0.43846 -0.43315 -0.42116 -0.40784 -0.39762 -0.39241 -0.38316 -0.37869 -0.37054 -0.36407 -0.36322 -0.35565 -0.34412 -0.32775 -0.32559 -0.31294 -0.30417 -0.27930 -0.27062 -0.26398 -0.25010 -0.24825 -0.05166 -0.02846 -0.01987 -0.01007 -0.00431 0.00106 0.00594 0.01113 0.01513 0.01945 0.02244 0.02301 0.02494 0.03147 0.03694 0.04263 0.04663 0.05073 0.05311 0.05716 0.06116 0.06411 0.06692 0.07034 0.07353 0.07992 0.08215 0.08398 0.08761 0.08790 0.09328 0.09513 0.09795 0.10298 0.10464 0.10831 0.10910 0.11448 0.12081 0.12149 0.12415 0.13425 0.13537 0.13818 0.14337 0.14499 0.15198 0.15441 0.15482 0.15913 0.16268 0.16532 0.16798 0.16945 0.17250 0.17974 0.18140 0.18240 0.18739 0.18927 0.19484 0.19644 0.19830 0.20276 0.20473 0.20656 0.20799 0.21367 0.21776 0.21846 0.22557 0.22799 0.23086 0.23680 0.23977 0.24300 0.24337 0.24649 0.24860 0.25179 0.25915 0.26299 0.26663 0.26726 0.27163 0.27843 0.27920 0.28480 0.28661 0.29258 0.29860 0.30325 0.30446 0.31203 0.31912 0.32291 0.32526 0.33106 0.33502 0.33792 0.34160 0.34668 0.35159 0.35342 0.35641 0.36250 0.36626 0.36751 0.37350 0.37618 0.38018 0.38389 0.39336 0.40125 0.40578 0.40596 0.41865 0.42463 0.42945 0.44016 0.44505 0.46230 0.46413 0.47293 0.47523 0.47923 0.49274 0.50416 0.51546 0.52133 0.52676 0.53240 0.53769 0.54624 0.54772 0.54965 0.56249 0.56562 0.57038 0.58056 0.58841 0.59461 0.59810 0.60508 0.61703 0.62078 0.63433 0.63754 0.64828 0.65053 0.65979 0.66461 0.66975 0.67313 0.67482 0.67698 0.68099 0.68713 0.69471 0.69866 0.70741 0.70974 0.71183 0.71477 0.71931 0.71984 0.73414 0.74203 0.74981 0.75291 0.76860 0.77680 0.77949 0.78812 0.79076 0.79852 0.82208 0.82838 0.83395 0.83651 0.83787 0.85216 0.86268 0.86917 0.87520 0.88527 0.89060 0.89192 0.90978 0.91680 0.92101 0.92624 0.94217 0.95604 0.96250 0.96998 0.98632 1.00054 1.00806 1.00933 1.02071 1.02616 1.04108 1.04976 1.06385 1.07108 1.08024 1.09423 1.09972 1.11290 1.12231 1.12788 1.13164 1.15094 1.15568 1.16686 1.17458 1.19229 1.19866 1.20732 1.22017 1.24633 1.25352 1.27458 1.28557 1.29135 1.30238 1.32300 1.32716 1.34615 1.35744 1.37621 1.39392 1.42078 1.43421 1.45042 1.45492 1.46560 1.46931 1.48724 1.50449 1.50983 1.52077 1.52564 1.53504 1.53848 1.54413 1.55033 1.55311 1.56276 1.56672 1.57416 1.57849 1.58850 1.58987 1.60591 1.62307 1.62509 1.63249 1.64576 1.65386 1.65595 1.66802 1.67480 1.68227 1.68806 1.69960 1.70135 1.71531 1.71620 1.72523 1.73878 1.74238 1.74949 1.75542 1.77085 1.78234 1.79249 1.79466 1.80017 1.81026 1.82358 1.83791 1.84233 1.84786 1.86455 1.86916 1.90235 1.90535 1.91071 1.92927 1.93993 1.94473 1.94945 1.95184 1.96017 1.97075 1.99369 1.99815 2.00910 2.02667 2.03746 2.06430 2.07349 2.08502 2.09316 2.10415 2.11811 2.12472 2.14464 2.15689 2.16452 2.17594 2.20252 2.21568 2.22740 2.27173 2.28912 2.32308 2.34813 2.35967 2.38567 2.41028 2.41618 2.42901 2.44023 2.44934 2.45673 2.48299 2.48391 2.49036 2.49517 2.52011 2.52704 2.55270 2.56674 2.57472 2.58421 2.60504 2.61614 2.62641 2.64205 2.64897 2.65443 2.66214 2.68559 2.69451 2.71680 2.73055 2.73354 2.75710 2.76016 2.77413 2.78256 2.79892 2.81031 2.81663 2.83492 2.84280 2.84735 2.85129 2.85783 2.87527 2.88591 2.89105 2.91792 2.92313 2.93138 2.94943 2.96518 2.98061 2.99079 3.00317 3.02836 3.03581 3.05874 3.08201 3.08969 3.10040 3.13065 3.14108 3.16843 3.18370 3.19850 3.21416 3.28264 3.28659 3.35450 3.38322 3.38784 3.39508 3.41432 3.51931 3.55594 3.58853 3.62976 3.68850 3.71428 3.77579 3.79902 3.80108 3.80556 3.81291 3.81626 3.84506 3.97898 3.98344 4.01022 4.02287 4.03722 4.10168 4.12164 4.14643 4.17570 4.23043 4.29456 4.84016 5.05616 5.07111 5.08935 5.10172 5.10846 5.12574 5.23688 5.38277 5.44758 5.50487 5.61588 5.86545 7.15951 7.97292 8.02445 13.92245 13.97652 14.03723 17.35348 17.36726 17.39639 17.47547 17.50779 17.54686 23.63281 23.81974 23.83137 23.87414 23.90568 23.92734 23.95940 23.96379 23.97624 24.06855 24.09196 24.18480 49.89000 49.90424 49.91379 50.00429 163.28858 189.16862 189.23157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.199931 -0.136925 -0.339839 0.030157 -0.003141 -0.055475 -0.221071 0.517597 0.371013 -0.353072 0.062430 -0.936650 -0.103381 -0.345270 -0.213121 -0.188450 -0.384287 -0.407075 -0.331108 0.266428 0.140970 0.152208 0.128620 0.128185 0.129355 0.174943 0.163546 0.147842 0.168318 0.145788 0.185727 0.173507 0.192183 0.187607 0.172184 0.180327 -0.00000 3.3637 1.3124 -0.0860 3.6117 -138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673 -5.6569 10.6465 -4.9896 -0.9385 -13.4921 -1.3673 86.7243 11.5046 12.4279 2.7563 -30.8888 -5.2693 -1.3991 3.4131 1.6565 29.7588 -5200.4977 -2683.0234 -946.7837 -169.4832 -167.5264 -9.8627 11.3624 -78.8725 -5.2709 -1227.0777 -1033.4441 -619.0285 -32.3149 -84.8662 20.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum PhenthoateCONF274 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5481454 RMSD=9.296e-09 PG=C01 [X(C12H17O4P1S2)] 0 0.8404876723 -0.7326423639 0.8557800203 0 3.4734074988 1.1971647845 1.6058647982 0 2.0785600254 0.9036296506 0.2947277802 0 -1.3705822216 -2.685948161 0.2748936119 0 1.0865866506 2.1219262414 -0.0594153534 0 2.5050390297 0.6085655713 -1.2369997369 0 -0.7089621412 -2.7356951229 -1.8845018489 0 -0.3434365681 -0.7299911877 -0.6056260407 0 -1.4815147652 0.2548106541 -0.4520824325 0 -0.8157576637 -2.1620598302 -0.8293136118 0 -1.6230749672 1.2736056468 -1.3971796666 0 -2.378028024 0.1888784454 0.6204189936 0 -2.6484846668 2.2101061304 -1.27918958 0 -3.4007730108 1.1252436149 0.7387427574 0 -3.5399550044 2.1388114276 -0.2109231227 0 -1.9189646298 -4.0298441634 0.1715663451 0 -3.3128241841 -4.0004771883 -0.4307472758 0 0.3612436983 2.8106468566 0.9812076797 0 3.5301272349 -0.3633593837 -1.532471535 0 0.2476223727 -0.4777976838 -1.4831793675 0 -0.9170761034 1.3456813938 -2.2163010836 0 -2.2635566542 -0.5911873493 1.3622985969 0 -2.7446310362 2.9974593532 -2.0182594044 0 -4.0883588034 1.0667574824 1.5750436428 0 -4.3360936501 2.8685112353 -0.1156311415 0 -1.2365761147 -4.6407894515 -0.4213276325 0 -1.9270214198 -4.3888018777 1.2004967812 0 -3.9721594815 -3.3543319453 0.1531616918 0 -3.2792251421 -3.6374114632 -1.459047932 0 -3.7329895384 -5.0100473328 -0.4352256688 0 -0.3112078118 2.1208954772 1.4959522628 0 -0.2219844412 3.5745897538 0.4726601836 0 1.0567698472 3.266003496 1.688924453 0 4.4700699276 -0.0822813255 -1.0537726009 0 3.6394799656 -0.3549352322 -2.6149392836 0 3.2217701621 -1.3570110954 -1.1965824367 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8405,-.7326,.8558;3.4734,1.1972,1.6059;2.0786,.9036,.2947;-1.3706,-2.6859,.2749;1.0866,2.1219,-.0594;2.505,.6086,-1.237;-.709,-2.7357,-1.8845;-.3434,-.73,-.6056;-1.4815,.2548,-.4521;-.8158,-2.1621,-.8293;-1.6231,1.2736,-1.3972;-2.378,.1889,.6204;-2.6485,2.2101,-1.2792;-3.4008,1.1252,.7387;-3.54,2.1388,-.2109;-1.919,-4.0298,.1716;-3.3128,-4.0005,-.4307;.3612,2.8106,.9812;3.5301,-.3634,-1.5325;.2476,-.4778,-1.4832;-.9171,1.3457,-2.2163;-2.2636,-.5912,1.3623;-2.7446,2.9975,-2.0183;-4.0884,1.0668,1.575;-4.3361,2.8685,-.1156;-1.2366,-4.6408,-.4213;-1.927,-4.3888,1.2005;-3.9722,-3.3543,.1532;-3.2792,-3.6374,-1.459;-3.733,-5.01,-.4352;-.3112,2.1209,1.496;-.222,3.5746,.4727;1.0568,3.266,1.6889;4.4701,-.0823,-1.0538;3.6395,-.3549,-2.6149;3.2218,-1.357,-1.1966; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF274 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phenthoate CONF274 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1032 A 918 A 918 1331 1032 84 84 2005.6535582916 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439348943 0.000000 3.349485 0.000000 2.127202 1.936709 0.000000 3.006936 6.349353 4.978157 0.000000 3.007775 3.053728 1.610489 5.409723 0.000000 2.991538 3.060403 1.617138 5.306607 2.385157 0.000000 3.731241 6.718799 5.075826 2.259027 5.491031 4.683283 0.000000 1.880795 4.813826 3.057028 2.378258 3.236780 3.210012 2.406653 0.000000 2.842053 5.447424 3.694973 3.031314 3.199289 4.078462 3.404671 1.512823 0.000000 2.761507 5.967531 4.363370 1.342223 4.750178 4.343992 1.205772 1.524449 2.535113 0.000000 3.894868 5.915932 4.086751 4.305537 3.138714 4.184407 4.140963 2.505680 1.396850 3.574637 0.000000 3.356105 6.018890 4.525276 3.065773 4.025221 5.241229 4.196849 2.546973 1.399408 3.173220 2.411906 0.000000 5.038928 6.843037 5.150636 5.293350 3.930189 5.396806 5.346878 3.796196 2.422624 4.762049 1.393707 2.786938 0.000000 4.631817 6.929028 5.501759 4.343042 4.665493 6.248930 5.388331 3.820541 2.420593 4.466259 2.782874 1.391685 2.411414 0.000000 5.345220 7.305797 5.774865 5.312297 4.629053 6.319528 5.880153 4.313183 2.800856 5.128465 2.414584 2.417321 1.393196 1.395907 0.000000 4.353650 7.645686 6.350948 1.455148 6.850618 6.562828 2.714101 3.738361 4.351846 2.389026 5.538510 4.267298 6.447780 5.393735 6.389540 0.000000 5.439108 8.787276 7.324179 2.449126 7.548280 7.465980 3.239317 4.420851 4.632669 3.126336 5.621850 4.419219 6.303376 5.258180 6.147420 1.518713 0.000000 3.577751 3.560770 2.656529 5.806088 1.443383 3.790180 6.333999 3.943442 3.461557 5.421359 3.457852 3.808864 3.811628 4.129424 4.134234 7.255838 7.866626 0.000000 3.615837 3.505368 2.655365 5.716462 3.783838 1.443173 4.870501 3.999745 5.163907 4.755678 5.408646 6.312385 6.697919 7.443906 7.615341 6.785238 7.827414 5.141471 0.000000 2.426348 4.770051 2.902004 3.253511 3.080508 2.517284 2.484797 1.087682 2.142380 2.096439 2.564043 3.429814 3.956498 4.562616 4.776089 4.477646 5.117975 4.110959 3.284869 0.000000 4.104405 5.823002 3.933766 4.760857 3.044565 3.635002 4.100126 2.689192 2.149664 3.773360 1.083785 3.394047 2.150159 3.866475 3.395599 5.966738 6.124477 3.742230 4.813113 2.284528 0.000000 3.148279 6.014174 4.714675 2.523465 4.539352 5.561948 4.190154 2.752972 2.149251 3.060543 3.391517 1.082586 3.869480 2.151329 3.399575 3.655263 3.992397 4.313616 6.480615 3.796791 4.286122 0.000000 5.918348 7.418850 5.744319 6.280739 4.391111 5.820328 6.085302 4.653510 3.401543 5.635138 2.148325 3.871066 1.084156 3.396583 2.153202 7.406757 7.198205 4.321824 7.134682 4.617066 2.471345 4.953584 0.000000 5.296103 7.562953 6.300532 4.812432 5.528553 7.182647 6.152026 4.691276 3.400608 5.188074 3.867108 2.146442 3.395163 1.084248 2.154002 5.714138 5.504681 4.815886 8.351240 5.526220 4.950669 2.474660 4.294769 0.000000 6.380356 8.169777 6.721379 6.308628 5.474122 7.291496 6.905948 5.397279 3.885003 6.181323 3.398023 3.399444 2.152995 2.154939 1.084149 7.315210 6.951934 4.824042 8.621476 5.837673 4.292028 4.295253 2.483823 2.483157 0.000000 4.606388 7.770146 6.499496 2.079444 7.159776 6.497748 2.459398 4.015720 4.901820 2.547085 6.006808 5.070882 7.047282 6.267108 7.163296 1.091069 2.172762 7.748809 6.500193 4.545423 6.257942 4.542608 7.947784 6.685376 8.129579 0.000000 4.598417 7.780230 6.698875 2.016451 7.284147 7.110431 3.705894 4.376839 4.949003 3.211451 6.237240 4.636276 7.086250 5.726243 6.870473 1.089777 2.175363 7.557533 7.311209 5.217964 6.751207 3.815929 8.098502 5.880033 7.759150 1.780597 0.000000 5.525260 8.846634 7.400100 2.688821 7.458251 7.719534 3.896568 4.542087 4.426685 3.514206 5.416601 3.913301 5.896331 4.553678 5.522136 2.161542 1.092326 7.580963 8.250550 5.362706 6.085886 3.466454 6.824013 4.645566 6.239269 3.077081 2.519847 0.000000 5.546904 8.852393 7.238967 2.748591 7.361335 7.178812 2.756874 4.219037 4.403991 2.939711 5.183122 4.447115 5.884186 5.246708 5.915281 2.159448 1.091031 7.796494 7.555931 4.735229 5.566363 4.274466 6.679822 5.655936 6.726721 2.501209 3.076722 1.777502 0.000000 6.393714 9.727677 8.323372 3.389200 8.615950 8.433543 4.051891 5.462324 5.726094 4.095922 6.697865 5.475321 7.349765 6.255427 7.154981 2.149344 1.093522 8.940486 8.691865 6.122480 7.176133 4.991658 8.222105 6.410540 7.908069 2.523613 2.514568 1.773357 1.771509 0.000000 3.143072 3.897265 2.938650 5.071391 2.091172 4.205641 5.930611 3.541924 2.940532 4.899504 3.287721 2.961586 3.629357 3.333182 3.652198 6.493880 7.084707 1.092204 5.486231 3.992583 3.840424 3.344387 4.363439 3.922287 4.399527 7.088910 6.713740 6.721887 7.120341 8.141768 0.000000 4.452850 4.537866 3.529617 6.368102 2.026251 4.376859 6.753744 4.439242 3.669128 5.912432 3.279311 4.016640 3.289179 4.021790 3.679358 7.797295 8.231104 1.087375 5.797097 4.524122 3.561137 4.723682 3.591867 4.738494 4.215510 8.325927 8.176338 7.885166 8.067910 9.319196 1.779976 0.000000 4.090242 3.182315 2.927226 6.581584 2.089616 4.209572 7.204691 4.815964 4.482642 6.269909 4.547005 4.733734 4.863490 5.035413 5.099986 8.024136 8.740029 1.091773 5.446757 4.973229 4.778545 5.099919 5.316576 5.596606 5.700649 8.498822 8.230287 8.454439 8.738863 9.795245 1.794401 1.791574 0.000000 4.152497 3.115123 2.917155 6.531283 4.158754 2.090978 5.878188 4.877521 5.991412 5.684702 6.251622 7.054990 7.481956 8.162193 8.354888 7.609499 8.735780 5.421497 1.091627 4.262615 5.693144 7.172037 7.903603 9.026498 9.334656 7.331152 8.034341 9.134235 8.535501 9.589352 5.849419 6.141504 5.512170 0.000000 4.474697 4.500198 3.533641 6.235822 4.379818 2.028302 5.011038 4.476788 5.592345 5.128674 5.641770 6.853735 6.921139 7.937460 7.971346 7.222595 8.148325 5.805171 1.088010 3.577803 4.879878 7.121803 7.235430 8.904867 8.958065 6.852474 7.862288 8.636887 7.744625 8.987465 6.215875 6.315484 6.189090 1.789263 0.000000 3.205079 3.800111 2.939631 5.002101 4.237353 2.092565 4.221926 3.667844 5.027240 4.133355 5.516603 6.086790 6.869574 7.332472 7.675495 5.953404 7.090511 5.504067 1.093275 3.114596 5.047219 6.101079 7.431992 8.185020 8.726099 5.591160 6.437996 7.587076 6.894349 7.892593 5.641588 6.242316 5.863927 1.789856 1.786162 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5391,-.9625,-.9159;-3.8589,-.6646,-1.2463;-2.3653,-.2598,-.0817;2.4148,-1.4919,-.7256;-2.111,1.2739,.3388;-2.3876,-.8277,1.4323;2.143,-2.0136,1.4555;.641,-.4265,.447;1.0779,1.0168,.327;1.8085,-1.4066,.4689;.7867,1.898,1.371;1.741,1.4978,-.8076;1.1574,3.239,1.2887;2.1095,2.8373,-.8901;1.8195,3.7125,.158;3.5865,-2.3498,-.8182;4.8259,-1.6285,-.3183;-1.979,2.3031,-.6646;-2.7181,-2.2094,1.6863;.1168,-.5769,1.3881;.251,1.5379,2.2416;1.9566,.821,-1.6246;.9222,3.9125,2.1051;2.6205,3.2002,-1.7748;2.1056,4.756,.0908;3.3961,-3.2631,-.2524;3.6533,-2.5874,-1.8796;4.9797,-.698,-.8695;4.7352,-1.4008,.7448;5.7042,-2.2642,-.461;-1.1155,2.103,-1.3027;-1.8175,3.2269,-.1143;-2.89,2.3666,-1.263;-3.7182,-2.4361,1.3122;-2.6832,-2.3257,2.7675;-1.9843,-2.8696,1.2163; 0.3822585 0.2263407 0.1716105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 918 RedAO= T EigKep= 1.36D-06 NBF= 918 NBsUse= 916 1.00D-06 EigRej= 9.96D-07 NBFU= 916 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1018 1018 1018 1018 1018 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.55280050726 -1906.64067006743 -0.087869560166 -1906.63513075512 0.005539312311 -1906.64343488130 -0.008304126182 -1906.64362156678 -0.000186685483 -1906.64364480769 -0.000023240910 -1906.64364673311 -0.000001925417 -1906.64364692302 -0.000000189912 -1906.64364695337 -0.000000030345 -1906.64364695619 -0.000000002822 -1906.64364695661 -0.000000000427 -1906.64364695667 -0.000000000056 -1906.64364696 12 1.901431589562e+03 -8.512486244046e+03 2.698801384131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244568487 LenY= 4243502431 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. Fock matrices will be formed incrementally for 20 cycles. PT19775.700S 2024-05-16T21:32:20.000 -88.86670 -88.81136 -77.18158 -19.18341 -19.16763 -19.16547 -19.12718 -10.31854 -10.24079 -10.23632 -10.23443 -10.23082 -10.20271 -10.18843 -10.18824 -10.18793 -10.18737 -10.18672 -10.17555 -7.95202 -7.89856 -6.66023 -5.91538 -5.91198 -5.90679 -5.86190 -5.85591 -5.85573 -4.82261 -4.82252 -4.82047 -1.12247 -1.08433 -1.04424 -1.03689 -0.88004 -0.82970 -0.78452 -0.77454 -0.76212 -0.74293 -0.71527 -0.70030 -0.69178 -0.66188 -0.62304 -0.60945 -0.57370 -0.57100 -0.53868 -0.52241 -0.51653 -0.50541 -0.49200 -0.48849 -0.48238 -0.47298 -0.47046 -0.46733 -0.45262 -0.44933 -0.44535 -0.43727 -0.43157 -0.41936 -0.40578 -0.39530 -0.39128 -0.38083 -0.37811 -0.36844 -0.36267 -0.36212 -0.35462 -0.34254 -0.32696 -0.32466 -0.31152 -0.30270 -0.27792 -0.27049 -0.26333 -0.24892 -0.24730 -0.05138 -0.02894 -0.01725 -0.01005 -0.00477 0.00032 0.00567 0.01006 0.01419 0.01843 0.02162 0.02216 0.02443 0.03058 0.03555 0.04084 0.04564 0.04925 0.05162 0.05553 0.06016 0.06307 0.06482 0.06866 0.07204 0.07916 0.08102 0.08331 0.08666 0.08729 0.08965 0.09283 0.09446 0.10037 0.10212 0.10663 0.10754 0.11299 0.11875 0.11939 0.12219 0.12969 0.13195 0.13536 0.13919 0.14182 0.14717 0.14785 0.14946 0.15374 0.15941 0.16132 0.16347 0.16570 0.16835 0.17430 0.17455 0.17763 0.17950 0.18284 0.18649 0.18992 0.19303 0.19402 0.19740 0.20034 0.20200 0.20514 0.20955 0.21127 0.21508 0.22158 0.22477 0.22796 0.23138 0.23348 0.23724 0.23925 0.24068 0.24166 0.24599 0.25050 0.25138 0.25315 0.25799 0.26198 0.26467 0.26956 0.27433 0.27586 0.27824 0.28400 0.28825 0.29321 0.29891 0.30072 0.30435 0.30780 0.30989 0.31602 0.31770 0.31890 0.32408 0.32572 0.33092 0.33216 0.33336 0.33916 0.34457 0.34776 0.35155 0.35420 0.35619 0.35784 0.36304 0.36747 0.36887 0.37064 0.37532 0.37964 0.38540 0.39021 0.39120 0.39450 0.40212 0.40747 0.41088 0.41470 0.42068 0.42684 0.43047 0.43255 0.43799 0.44701 0.45510 0.45529 0.45842 0.46090 0.46908 0.47243 0.47434 0.47978 0.48448 0.49141 0.49286 0.49875 0.49963 0.50434 0.51135 0.51386 0.51748 0.52474 0.53071 0.53571 0.54150 0.54422 0.54785 0.54898 0.55611 0.55827 0.56200 0.56439 0.56903 0.57104 0.57720 0.57776 0.58431 0.58544 0.58997 0.59338 0.59915 0.60062 0.60714 0.60937 0.61248 0.61839 0.62186 0.62512 0.62709 0.63144 0.64420 0.64804 0.65166 0.65514 0.66033 0.66503 0.67547 0.67720 0.68232 0.68549 0.69169 0.69291 0.69761 0.70354 0.70657 0.71068 0.71841 0.72499 0.72910 0.73558 0.74141 0.74581 0.74785 0.74846 0.76063 0.76653 0.77913 0.78017 0.78455 0.79687 0.80032 0.80678 0.80908 0.81171 0.81717 0.82044 0.83217 0.83876 0.84809 0.84884 0.86274 0.86682 0.87628 0.88367 0.88781 0.89037 0.89732 0.90097 0.91083 0.92082 0.92547 0.93105 0.93398 0.94111 0.94653 0.95355 0.96196 0.96634 0.97250 0.97993 0.98021 0.99413 0.99884 1.00299 1.00581 1.00919 1.01807 1.01944 1.03229 1.03962 1.04486 1.04859 1.06051 1.06419 1.06755 1.07387 1.07900 1.08046 1.08495 1.08850 1.09187 1.09399 1.10254 1.10311 1.10852 1.11068 1.11626 1.12119 1.12632 1.13037 1.13563 1.14132 1.14831 1.15231 1.15778 1.16023 1.16573 1.17324 1.17486 1.17911 1.18050 1.18645 1.18918 1.19155 1.19523 1.20180 1.20952 1.21161 1.22065 1.22136 1.22676 1.22885 1.23975 1.24557 1.24985 1.25573 1.26025 1.26297 1.26649 1.27396 1.28085 1.28750 1.29015 1.29122 1.29507 1.30030 1.30194 1.30800 1.31363 1.31812 1.32568 1.32857 1.33619 1.34461 1.34816 1.35389 1.35633 1.36255 1.36709 1.37417 1.37836 1.38470 1.38800 1.39185 1.39965 1.40331 1.40928 1.41102 1.41823 1.42530 1.43070 1.43443 1.44223 1.44552 1.44815 1.45485 1.46305 1.46954 1.47701 1.47877 1.49077 1.49660 1.50625 1.51183 1.51389 1.52472 1.53435 1.54108 1.55397 1.56230 1.57178 1.58127 1.60050 1.61664 1.62125 1.63311 1.63749 1.63942 1.65454 1.66045 1.67790 1.68361 1.68781 1.69447 1.70189 1.71210 1.72177 1.72996 1.73665 1.74575 1.74948 1.75626 1.77086 1.78089 1.78458 1.79944 1.80093 1.82291 1.82610 1.83503 1.84351 1.85240 1.86586 1.87965 1.88498 1.89665 1.90189 1.91008 1.92082 1.92098 1.93460 1.94533 1.94812 1.94939 1.95098 1.96950 1.97207 1.97808 1.99597 1.99865 2.00798 2.01510 2.01728 2.02749 2.03841 2.04656 2.04964 2.06421 2.06765 2.07601 2.08897 2.09937 2.10416 2.11843 2.12301 2.14030 2.14190 2.15473 2.15688 2.16507 2.17457 2.17782 2.18323 2.19864 2.20659 2.20948 2.23727 2.24736 2.25280 2.27972 2.28373 2.28786 2.30082 2.30902 2.32657 2.32843 2.33522 2.34491 2.36704 2.37237 2.40219 2.41748 2.42783 2.43891 2.45721 2.46998 2.47230 2.47829 2.49802 2.50209 2.53879 2.54618 2.56972 2.59716 2.62562 2.63211 2.67784 2.69184 2.71251 2.72578 2.73860 2.75236 2.76765 2.77103 2.79408 2.80063 2.80735 2.81645 2.82725 2.83096 2.83608 2.84519 2.85849 2.87003 2.87394 2.88361 2.88867 2.89338 2.89816 2.91594 2.92565 2.92789 2.93655 2.93844 2.94232 2.96334 2.96899 2.97653 2.98909 2.99908 3.01255 3.01551 3.02714 3.03445 3.04980 3.06144 3.06911 3.07611 3.07870 3.09721 3.10250 3.11044 3.11673 3.12984 3.14188 3.16481 3.18385 3.18983 3.21168 3.21648 3.21799 3.23125 3.24324 3.25174 3.26396 3.27041 3.27338 3.28404 3.29737 3.30033 3.31133 3.32089 3.32526 3.33070 3.34253 3.35176 3.35956 3.37471 3.38542 3.40071 3.40852 3.42316 3.43187 3.44268 3.45432 3.47059 3.48520 3.49664 3.50974 3.53310 3.54370 3.54765 3.56683 3.57095 3.57458 3.58196 3.58586 3.59514 3.60578 3.60756 3.62694 3.64017 3.65415 3.66229 3.66685 3.67424 3.68634 3.69765 3.69827 3.72070 3.72903 3.74188 3.75034 3.75884 3.76396 3.77773 3.78103 3.79538 3.80160 3.81247 3.81313 3.82177 3.82840 3.85546 3.86440 3.89078 3.89996 3.92652 3.94309 3.97272 3.98540 4.02051 4.04664 4.09025 4.13257 4.15270 4.16657 4.16702 4.17855 4.18492 4.20619 4.20830 4.21423 4.22367 4.23265 4.25031 4.26615 4.27792 4.28084 4.29627 4.30077 4.30656 4.30847 4.32019 4.32579 4.33122 4.34812 4.35267 4.36164 4.36482 4.38554 4.39796 4.41661 4.42175 4.43472 4.44015 4.45184 4.46063 4.46232 4.47163 4.47377 4.47860 4.49076 4.49943 4.51057 4.51469 4.52644 4.54073 4.55624 4.57382 4.58523 4.59532 4.60524 4.60907 4.61814 4.64029 4.66557 4.67056 4.69319 4.69796 4.71421 4.72079 4.72335 4.73499 4.74937 4.78838 4.80920 4.82124 4.82431 4.85115 4.85947 4.86189 4.90554 4.93958 4.96621 5.00790 5.02322 5.05140 5.07258 5.07813 5.10943 5.13900 5.14564 5.17276 5.18934 5.20239 5.22365 5.24360 5.26642 5.27821 5.29684 5.31252 5.31857 5.34943 5.37265 5.40721 5.41613 5.45533 5.47721 5.49038 5.49650 5.50027 5.53404 5.55331 5.55996 5.58358 5.60654 5.60762 5.62097 5.65648 5.66907 5.68999 5.70756 5.75257 5.77018 5.78629 5.81027 5.81565 5.81936 5.82578 5.83381 5.85839 5.86336 5.90961 5.94216 5.95330 5.96101 5.99213 6.01537 6.01910 6.10997 6.22707 6.25920 6.35913 6.36760 6.40067 6.46073 6.47561 6.63813 6.89862 7.04337 7.09854 7.10869 7.16728 7.17890 7.19707 7.20840 7.21581 7.24362 7.26576 7.28223 7.29547 7.30028 7.31835 7.32913 7.35532 7.37350 7.37881 7.39044 7.40055 7.42030 7.44282 7.45725 7.46401 7.47789 7.52527 7.56542 7.58284 7.63532 7.65081 7.69165 7.70748 7.78424 7.82804 7.86204 7.88315 7.90004 7.90508 7.92617 7.94184 7.95425 7.95993 7.96667 7.98036 7.98171 7.99282 8.04568 8.05880 8.10974 8.14192 8.16611 8.19004 8.22770 8.25224 8.28191 8.29082 8.33610 8.35458 8.40292 8.44551 8.48858 8.53892 8.76274 9.38258 14.22271 14.26990 14.32121 14.39277 14.40317 14.41306 14.42821 14.43339 14.44358 14.44933 14.46868 14.47741 14.50769 14.58299 14.69309 14.70173 14.76234 14.78320 14.86278 14.91883 14.95914 15.08791 15.20157 17.46545 17.49296 17.58322 17.82394 17.86332 17.96032 24.00449 24.25087 24.26550 24.28581 24.43085 24.47431 24.94688 24.98184 25.09077 25.36483 25.40362 25.79188 50.13067 50.15474 50.23209 50.51136 164.08291 189.35743 189.49075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.652449 -0.588897 1.160038 -0.421809 -0.423609 -0.486311 -0.701927 0.075528 1.311656 0.843051 -0.448673 -0.685494 -0.248469 -0.312545 -0.424820 0.078642 -0.449921 -0.209109 -0.158606 0.182375 0.152269 0.156089 0.136630 0.133683 0.134027 0.171203 0.157892 0.160124 0.178405 0.150023 0.189341 0.155475 0.176053 0.176640 0.155979 0.177519 -0.00000 3.2934 1.3647 -0.0137 3.5650 -137.8967 -122.1427 -136.5874 -1.0448 -13.5698 -0.8875 -5.6878 10.0662 -4.3785 -1.0448 -13.5698 -0.8875 81.9044 9.9973 12.5690 1.8920 -29.1271 -4.3900 -2.9846 2.9206 1.4041 28.4028 -5183.7881 -2691.1115 -942.9183 -165.7878 -164.0851 -11.0027 13.1921 -78.2387 -4.5311 -1229.7861 -1027.7442 -619.4621 -29.0245 -82.0762 18.6467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Single Point Phenthoate CONF274 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.643647 RMSD=6.166e-09 Dipole=-1.3808612,-0.2146513,-0.1199195 Quadrupole=-0.3958542,5.9711967,-5.5753425,-3.5063665,-9.1825606,-3.8736129 PG=C01 [X(C12H17O4P1S2)] 0 0.8404876723 -0.7326423639 0.8557800203 0 3.4734074988 1.1971647845 1.6058647982 0 2.0785600254 0.9036296506 0.2947277802 0 -1.3705822216 -2.685948161 0.2748936119 0 1.0865866506 2.1219262414 -0.0594153534 0 2.5050390297 0.6085655713 -1.2369997369 0 -0.7089621412 -2.7356951229 -1.8845018489 0 -0.3434365681 -0.7299911877 -0.6056260407 0 -1.4815147652 0.2548106541 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1.0567698472 3.266003496 1.688924453 0 4.4700699276 -0.0822813255 -1.0537726009 0 3.6394799656 -0.3549352322 -2.6149392836 0 3.2217701621 -1.3570110954 -1.1965824367