Gaussian 16 GINC-GARGANTA ALCAMI Optimization Terbufos CONF507 gas EM64L-G16RevC.01 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 488 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C9H21O2PS3)] C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.2638609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6855,-1.4645,.8746;-.0602,-.3443,1.3908;-1.021,.13,-1.8552;-1.5157,.1988,.01;-2.7768,-.6783,.4394;-1.9462,1.6457,.5593;3.3804,-.237,-.3106;3.3058,-.7723,-1.7354;2.6802,1.1113,-.205;4.8382,-.1107,.1276;.9464,-1.5509,.4448;-3.9668,-.7077,-.3659;-1.1444,2.7947,.264;-4.1191,-2.0643,-1.0102;-1.8111,4.0078,.865;2.2767,-.886,-2.0779;3.7908,-.0724,-2.4202;3.8059,-1.736,-1.8249;3.2059,1.8423,-.8247;2.6691,1.4775,.8211;1.6518,1.0648,-.5636;5.3584,-1.0686,.0812;5.3605,.5826,-.5343;4.9199,.2726,1.1453;.7832,-1.389,-.6213;.6009,-2.552,.6943;-4.7957,-.4899,.3081;-3.9425,.0751,-1.1279;-.142,2.6574,.6812;-1.0412,2.8983,-.819;-5.0573,-2.1071,-1.5639;-3.3049,-2.2549,-1.708;-4.1329,-2.8575,-.2637;-1.904,3.9182,1.9465;-1.2129,4.8935,.6511;-2.8038,4.1646,.4447; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488678/Gau-2243307.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488678/" chk=opt-b3lyp-pople.chk #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 Terbufos CONF507 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 32 31 16 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8423 1.7935 2.0784 1.8342 1.9309 1.595 1.6064 1.4372 1.4319 1.5238 1.523 1.5275 1.0906 1.0926 1.0894 1.0931 1.0896 1.09 1.091 1.0915 1.0905 1.0906 1.088 1.5095 1.0904 1.0927 1.5091 1.0944 1.0928 1.0901 1.0891 1.0894 1.0892 1.0899 1.0894 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 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.1037 102.3331 116.9365 103.3668 101.292 116.2976 115.5337 101.032 121.0035 120.1459 110.4285 111.8301 103.3276 110.6884 110.1184 110.2237 112.1143 109.8359 111.4146 106.7826 108.3622 108.1455 109.3689 111.5616 111.9121 108.3004 107.2063 108.3331 111.7293 109.583 111.609 107.6821 108.214 107.8681 112.1397 111.8535 107.2988 108.9246 108.2238 108.2546 109.9461 106.2004 110.9545 111.5135 110.3924 107.7469 108.394 109.4803 109.4729 110.7135 111.1113 107.6529 109.808 110.8101 111.2936 108.1293 107.9717 108.7283 111.5303 109.425 111.3864 107.9702 108.4974 107.9038 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 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 D69 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -65.7369 57.9959 176.5243 -90.551 32.1616 150.7418 -29.3713 99.7916 -155.8484 145.4353 21.0798 -96.4048 -172.9792 -43.426 82.4618 80.2397 -47.1569 -173.5529 110.5878 -128.6357 -11.8178 178.1636 -60.9725 56.8189 65.8814 -175.5697 -55.7613 -58.5084 60.0405 179.8488 179.3604 -62.0907 57.7177 172.5525 52.7643 -68.8023 -63.8611 176.3507 54.7841 58.2084 -61.5797 176.8536 59.1797 178.443 -62.1376 -58.7759 60.4874 179.9068 178.8184 -61.9183 57.5011 176.0687 -64.5444 56.5727 58.5474 177.9343 -60.9486 -61.1937 58.1932 179.3103 60.5205 179.9144 -60.8643 -59.5768 59.8171 179.0384 -179.1496 -59.7557 59.4656 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 503 A 488 A 764 503 1693.8287267014 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= 488 RedAO= T EigKep= 9.81D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Berny optimization. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00333 0.00400 0.00448 0.00467 0.00601 0.00640 0.00649 0.01191 0.01302 0.01606 0.02499 0.02855 0.04771 0.05272 0.05381 0.05456 0.05497 0.05521 0.05598 0.05727 0.05745 0.05753 0.05774 0.05797 0.05821 0.05881 0.05885 0.06098 0.07307 0.08702 0.08911 0.11140 0.11385 0.11863 0.12015 0.13568 0.13724 0.14045 0.14781 0.15065 0.15361 0.15986 0.15989 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16037 0.16068 0.16126 0.16186 0.16295 0.17163 0.17388 0.19006 0.20023 0.21338 0.21886 0.22273 0.23191 0.23666 0.23975 0.24861 0.26265 0.26691 0.29508 0.30170 0.30347 0.31043 0.31433 0.32964 0.34294 0.34405 0.34490 0.34502 0.34556 0.34605 0.34666 0.34709 0.34737 0.34778 0.34795 0.34810 0.34847 0.34874 0.34883 0.34888 0.34900 0.34919 0.34952 0.35034 0.35258 0.37779 0.40374 0.43372 0.48866 0.51437 0.53788 -1.14254865e-08 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 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 A62 A63 A64 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 D69 3.54984 3.42340 3.99716 3.52656 3.69633 3.03301 3.06260 2.75949 2.74534 2.89775 2.89666 2.90273 2.06364 2.07044 2.06336 2.07090 2.06290 2.06006 2.06607 2.06800 2.06528 2.05869 2.05627 2.86310 2.06192 2.06502 2.86084 2.06814 2.06610 2.06755 2.06246 2.06389 2.06340 2.06637 2.06371 1.81778 1.78467 2.04923 1.80051 1.78228 2.02915 2.01016 1.75015 2.11809 2.11776 1.92588 1.94599 1.80800 1.92919 1.92522 1.92642 1.95166 1.90848 1.94149 1.86919 1.89850 1.89223 1.90353 1.94314 1.94538 1.89579 1.87790 1.89636 1.94769 1.90476 1.94475 1.88374 1.89438 1.88656 1.98592 1.94616 1.86440 1.88580 1.87466 1.90438 1.90772 1.83685 1.91554 1.95793 1.94557 1.89699 1.87412 1.89594 1.89519 1.94640 1.95407 1.89663 1.91780 1.92608 1.92737 1.89746 1.89425 1.90027 1.93195 1.91461 1.93052 1.89548 1.89620 1.89428 -1.11690 1.03401 3.10570 -1.57180 0.56658 2.64581 -0.46716 1.78927 -2.68324 2.46814 0.29692 -1.75536 -3.13272 -0.86403 1.31511 1.36448 -0.87659 -3.06869 1.93312 -2.24400 -0.20561 -3.13621 -1.02890 1.03090 1.14780 -3.06823 -0.97878 -1.01285 1.05430 -3.13943 3.13497 -1.08106 1.00839 3.02818 0.93649 -1.18409 -1.10598 3.08552 0.96494 1.02868 -1.06302 3.09959 1.03680 3.11716 -1.08400 -1.02426 1.05610 3.13814 3.12194 -1.08089 1.00115 3.07227 -1.11868 0.98320 1.04179 3.13403 -1.04728 -1.09024 1.00200 3.10388 1.05259 -3.13914 -1.05009 -1.02254 1.06891 -3.12522 3.13125 -1.06049 1.02857 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -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 0.00001 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 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0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00004 -0.00002 -0.00005 -0.00001 -0.00008 0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00002 -0.00005 -0.00004 0.00004 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00007 0.00008 0.00008 0.00007 0.00008 0.00012 -0.00014 -0.00018 -0.00014 0.00003 -0.00002 0.00004 -0.00010 -0.00013 -0.00013 0.00002 0.00005 0.00009 0.00047 0.00050 0.00054 -0.00038 -0.00037 -0.00039 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00004 0.00006 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00014 -0.00015 -0.00012 -0.00003 -0.00005 -0.00006 0.00002 0.00000 -0.00001 -0.00007 -0.00009 -0.00010 3.54990 3.42334 3.99709 3.52663 3.69637 3.03297 3.06256 2.75957 2.74541 2.89773 2.89664 2.90271 2.06364 2.07044 2.06336 2.07091 2.06290 2.06006 2.06607 2.06801 2.06529 2.05869 2.05627 2.86306 2.06192 2.06501 2.86081 2.06813 2.06609 2.06755 2.06246 2.06388 2.06340 2.06638 2.06371 1.81782 1.78472 2.04920 1.80057 1.78229 2.02910 2.01017 1.75017 2.11804 2.11774 1.92586 1.94600 1.80799 1.92921 1.92522 1.92642 1.95167 1.90848 1.94150 1.86918 1.89850 1.89222 1.90353 1.94315 1.94539 1.89578 1.87788 1.89637 1.94770 1.90477 1.94476 1.88373 1.89437 1.88655 1.98590 1.94622 1.86444 1.88578 1.87461 1.90437 1.90764 1.83686 1.91549 1.95799 1.94558 1.89703 1.87411 1.89589 1.89516 1.94644 1.95409 1.89666 1.91779 1.92610 1.92739 1.89745 1.89423 1.90027 1.93198 1.91459 1.93054 1.89547 1.89620 1.89427 -1.11683 1.03409 3.10577 -1.57172 0.56665 2.64592 -0.46729 1.78909 -2.68338 2.46817 0.29690 -1.75532 -3.13282 -0.86416 1.31498 1.36450 -0.87655 -3.06860 1.93360 -2.24349 -0.20507 -3.13659 -1.02927 1.03052 1.14781 -3.06822 -0.97878 -1.01285 1.05430 -3.13944 3.13496 -1.08107 1.00837 3.02821 0.93654 -1.18407 -1.10596 3.08555 0.96495 1.02872 -1.06296 3.09962 1.03678 3.11714 -1.08401 -1.02425 1.05611 3.13815 3.12192 -1.08090 1.00113 3.07224 -1.11872 0.98318 1.04176 3.13399 -1.04729 -1.09038 1.00185 3.10375 1.05257 -3.13919 -1.05015 -1.02252 1.06891 -3.12523 3.13118 -1.06057 1.02847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001327 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.633950e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8785 1.8116 2.1152 1.8662 1.956 1.605 1.6207 1.4603 1.4528 1.5334 1.5328 1.5361 1.092 1.0956 1.0919 1.0959 1.0916 1.0901 1.0933 1.0943 1.0929 1.0894 1.0881 1.5151 1.0911 1.0928 1.5139 1.0944 1.0933 1.0941 1.0914 1.0922 1.0919 1.0935 1.0921 -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 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.1513 102.2541 117.4123 103.1616 102.1172 116.2618 115.1735 100.2761 121.3576 121.3385 110.3449 111.497 103.591 110.5345 110.3068 110.3757 111.8219 109.3478 111.2392 107.0967 108.776 108.4169 109.0645 111.3339 111.4618 108.6206 107.5955 108.6534 111.5945 109.1347 111.4261 107.9303 108.54 108.0917 113.7847 111.507 106.822 108.0486 107.4099 109.1131 109.3044 105.2439 109.7522 112.181 111.4728 108.6893 107.3793 108.6296 108.5864 111.5204 111.9598 108.6688 109.882 110.3562 110.43 108.7164 108.5323 108.8776 110.6927 109.6989 110.6104 108.6032 108.6441 108.5344 -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 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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -63.9935 59.2447 177.9433 -90.0573 32.4625 151.5935 -26.7662 102.5177 -153.7384 141.414 17.0122 -100.5747 -179.4917 -49.5052 75.3501 78.179 -50.2251 -175.8228 110.7599 -128.5716 -11.7804 -179.6916 -58.9515 59.0663 65.7641 -175.7964 -56.0797 -58.0323 60.4072 -179.8761 179.6206 -61.9399 57.7768 173.5019 53.6569 -67.8432 -63.368 176.787 55.2868 58.9388 -60.9063 177.5936 59.4041 178.5999 -62.1083 -58.6856 60.5102 179.802 178.874 -61.9303 57.3615 176.0282 -64.0954 56.3335 59.69 179.5664 -60.0047 -62.4662 57.4102 177.839 60.3092 -179.8596 -60.1655 -58.5874 61.2438 -179.0621 179.4074 -60.7614 -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|-DE/DX = 0.0 1 Grimme-D3 -0.0420796722 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6855,-1.4645,.8746;-.0602,-.3442,1.3908;-1.021,.13,-1.8552;-1.5157,.1988,.01;-2.7768,-.6783,.4394;-1.9462,1.6456,.5593;3.3804,-.237,-.3106;3.3059,-.7723,-1.7354;2.6802,1.1113,-.205;4.8382,-.1107,.1276;.9464,-1.5509,.4448;-3.9668,-.7077,-.3659;-1.1444,2.7947,.264;-4.1191,-2.0643,-1.0102;-1.8111,4.0078,.865;2.2767,-.886,-2.0779;3.7907,-.0724,-2.4201;3.8059,-1.736,-1.8249;3.2059,1.8423,-.8247;2.6691,1.4775,.8211;1.6518,1.0648,-.5636;5.3584,-1.0686,.0812;5.3605,.5826,-.5343;4.9199,.2726,1.1453;.7832,-1.389,-.6213;.6009,-2.552,.6943;-4.7957,-.4899,.3081;-3.9425,.0751,-1.1279;-.142,2.6574,.6812;-1.0412,2.8983,-.819;-5.0573,-2.1071,-1.5639;-3.3049,-2.2549,-1.7079;-4.1329,-2.8576,-.2637;-1.904,3.9182,1.9465;-1.2129,4.8935,.6511;-2.8038,4.1646,.4447; 0.000000 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6.646910 4.738921 2.546636 3.064173 3.759673 1.763977 1.772377 0.000000 2.853345 5.726946 6.730938 7.022750 8.239654 7.848065 2.188831 2.772339 3.482907 1.093318 4.494200 9.474977 7.571145 9.788950 8.848958 3.783286 3.125109 2.561985 3.750425 3.788169 4.336875 0.000000 3.692560 5.928707 6.475019 6.918013 8.343842 7.472168 2.158489 2.750145 2.762800 1.094341 5.047948 9.494489 6.891783 9.980892 8.074743 3.757687 2.542806 3.088766 2.525637 3.146630 3.751443 1.769071 0.000000 2.877457 5.152812 6.659570 6.600041 7.902331 7.099993 2.186417 3.481063 2.760228 1.092901 4.483573 9.206311 6.649583 9.782931 7.752125 4.340428 3.766093 3.772082 3.067297 2.578633 3.780937 1.774724 1.770544 0.000000 2.432231 2.434995 2.686815 2.878771 3.817048 4.278488 2.891350 2.834388 3.224429 4.352819 1.089412 4.930477 4.745491 5.129947 6.220167 2.147781 3.763194 3.259395 4.094019 3.792818 2.658146 4.659138 5.018710 4.836500 0.000000 2.367876 2.425246 4.123225 3.620993 4.002372 5.002380 3.798204 4.084641 4.359130 4.969558 1.088133 5.265225 5.722889 5.350069 7.060096 3.676638 5.142422 4.182596 5.378832 4.591044 4.007943 5.059059 5.875784 5.226791 1.774020 0.000000 7.674431 4.864049 4.491953 3.384444 2.039796 3.520124 8.261067 8.377363 7.684218 9.722110 5.942837 1.091120 4.895662 2.175837 5.340812 7.468259 9.008627 8.985385 8.397054 7.797737 6.683575 10.266712 10.291507 9.878878 5.805315 5.951281 0.000000 7.228689 4.689103 3.138275 2.697669 2.098820 2.924839 7.442380 7.357848 6.788771 8.948808 5.538513 1.092761 4.072617 2.168348 4.749357 6.387223 7.839258 8.046400 7.344369 7.088932 5.716571 9.543689 9.371010 9.239954 5.112893 5.777027 1.774487 0.000000 5.019753 3.116277 3.759161 2.916893 4.268216 2.079443 4.665212 5.409745 3.327222 5.744595 4.387697 5.185788 1.094413 6.406742 2.169139 5.058690 5.676547 6.399848 3.745989 3.078689 2.672723 6.689862 6.013705 5.647451 4.391269 5.302036 5.587892 4.874395 0.000000 6.003302 4.111965 3.049620 2.916632 4.219165 2.078087 5.399734 5.685638 4.113572 6.629189 5.101172 4.689057 1.093332 5.853438 2.173748 5.106389 5.785184 6.713502 4.272568 4.284402 3.218128 7.543336 6.736556 6.778706 4.730564 5.984497 5.212195 4.039341 1.777398 0.000000 8.388172 6.175746 4.699682 4.545610 3.376915 5.257623 8.893049 8.581306 8.593669 10.416582 6.585980 2.149425 6.514556 1.094098 7.237537 7.540754 9.182986 9.017466 9.236004 8.989437 7.562582 10.802682 10.938773 10.809813 6.149273 6.430970 2.513180 2.521232 7.199932 6.467056 0.000000 6.835528 5.010779 3.308418 3.499322 2.714151 4.646216 7.291699 6.883565 7.145461 8.809615 5.069608 2.153384 5.816142 1.091404 6.854004 5.839744 7.515907 7.269641 7.799735 7.645441 6.156555 9.139663 9.331799 9.280209 4.517024 4.947561 3.075107 2.495217 6.319229 5.684325 1.776106 0.000000 7.274104 5.151396 4.599983 4.039225 2.653846 5.040758 8.100288 7.938429 7.982171 9.568232 5.476467 2.154879 6.419277 1.092161 7.282559 6.980980 8.706514 8.267808 8.781961 8.288680 7.046596 9.863175 10.232459 9.891300 5.258033 5.112134 2.522387 3.071614 6.879123 6.570759 1.774671 1.776319 0.000000 7.186214 4.677197 5.483282 4.201323 4.868696 2.647385 7.106645 7.893469 5.793249 8.115872 6.368400 5.434227 2.156928 6.914683 1.091904 7.471533 8.177364 8.858024 6.171451 5.358717 5.171934 9.058494 8.410107 7.859641 6.492502 7.074978 5.359905 5.123249 2.508260 3.077756 7.503956 7.196227 7.371658 0.000000 7.506100 5.467747 5.496163 4.796307 5.810026 3.347014 6.969921 7.627742 5.498352 7.898248 6.868677 6.271837 2.145592 7.674742 1.093478 7.264451 7.672643 8.678839 5.558783 5.204746 4.936004 8.922010 7.960870 7.733826 6.791771 7.741206 6.407999 5.700966 2.510841 2.513660 8.213896 7.763169 8.302483 1.774749 0.000000 7.907054 5.392352 5.027245 4.202239 4.825435 2.645065 7.612585 8.089585 6.281249 8.767767 6.881580 4.962077 2.156021 6.406118 1.092069 7.508523 8.258183 9.091771 6.508444 6.133569 5.477127 9.709453 8.945215 8.710806 6.729685 7.601668 4.964989 4.336681 3.074328 2.515220 6.804494 6.647558 7.084991 1.774059 1.774116 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9659,-.969,-1.079;-.0359,-.1399,-1.5468;.983,-.4677,1.7645;1.4844,-.0477,-.079;2.6607,-.9355,-.7148;2.0882,1.4388,-.3075;-3.4262,.0755,.413;-3.3189,-.7542,1.6981;-2.5537,1.332,.5098;-4.8895,.4596,.1471;-1.2218,-1.3791,-.8114;3.9201,-1.1477,-.0069;1.4049,2.6176,.1965;4.0106,-2.5952,.4312;2.2323,3.8228,-.1971;-2.2878,-1.0468,1.9075;-3.6621,-.1534,2.5477;-3.9348,-1.6539,1.6407;-2.9293,1.9671,1.3201;-2.5761,1.9037,-.42;-1.518,1.0817,.7403;-5.527,-.4238,.0547;-5.2614,1.0573,.985;-4.9867,1.0552,-.7641;-.9927,-1.4773,.2491;-1.0433,-2.3326,-1.3043;4.6998,-.8846,-.7234;3.9837,-.467,.8456;.4039,2.6567,-.2441;1.3064,2.526,1.2815;4.9812,-2.7819,.9005;3.2234,-2.8237,1.1518;3.907,-3.2609,-.4284;2.3262,3.8884,-1.2829;1.7516,4.7348,.1673;3.2327,3.7605,.2367; 0.5567842 0.2268171 0.1992176 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= 494 494 494 494 494 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= 488 RedAO= T EigKep= 1.14D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 494 494 494 494 494 MxSgAt= 36 MxSgA2= 36. 1 2.93935471e-01 4.97629665e-01 3.81693606e-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 16 15 8 8 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 1 1 1 1 0.003717535 -0.008657006 0.008099476 0.001309924 0.002430036 0.011654148 0.002611420 -0.000490726 -0.013869289 0.001314848 -0.002747953 0.002549375 0.000704735 -0.002483788 0.004892894 -0.007761502 0.001163895 0.002687370 0.002260989 0.002426479 -0.002101374 -0.000748638 -0.001402606 -0.005233820 -0.003077235 0.005120061 -0.000585264 0.004901961 0.000807747 0.000965500 -0.002262679 -0.005689185 -0.004948474 -0.011418995 0.000752908 -0.004254562 0.006537164 0.010040589 -0.001883470 -0.000308774 -0.003131834 -0.001856922 -0.001214377 0.002710838 0.001221164 -0.001376216 -0.000031413 0.000024357 0.000982607 0.001627389 -0.000967887 0.000927954 -0.001524484 0.000156948 0.001185387 0.001016661 -0.001272728 0.000106529 0.000228527 0.001375041 -0.000342305 -0.000475827 -0.000067086 0.000678746 -0.001634020 -0.000201522 0.000546971 0.001220430 -0.001371657 -0.000173221 0.000732234 0.001610164 0.000398018 0.000508302 0.000538520 0.000182727 -0.000704222 0.000446573 -0.000252800 0.000095783 0.001739860 0.001611038 0.001012918 0.000306046 0.000277678 -0.001434384 0.000927931 -0.000870834 -0.000787735 -0.000912899 -0.002459912 0.000215800 -0.001378587 0.001854981 0.000144984 -0.000705616 0.000525609 -0.000725328 0.002212074 -0.000135570 -0.001393210 0.001863035 0.001669669 0.001979209 -0.000658228 -0.001903433 -0.000921069 -0.001001089 0.013869289 0.003300354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2042.34323165495 -2042.34323312053 -0.000001465584 -2042.34323311821 0.000000002320 -2042.34323313841 -0.000000020199 -2042.34323313912 -0.000000000708 -2042.34323313918 -0.000000000064 -2042.34323313942 -0.000000000233 -2042.34323313921 0.000000000207 -2042.34323314 8 2.037830491633e+03 -8.186982797571e+03 2.429330784583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 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) PT25814.400S 2024-09-24T00:39:30.000 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 S P O O 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 H H H H 0.023303 0.639905 -0.024603 -1.200381 0.181652 0.037350 0.625537 -0.602955 -0.815290 -0.494559 -0.655363 -0.303534 0.009598 -0.448833 -0.480980 0.149345 0.140958 0.157110 0.138365 0.166163 0.205515 0.160436 0.147462 0.163997 0.176530 0.239007 0.171856 0.201138 0.177243 0.200981 0.142129 0.172071 0.151203 0.153131 0.146003 0.148511 -0.00000 -88.86275 -88.84529 -88.81339 -77.19280 -19.16309 -19.16060 -10.24104 -10.24072 -10.23552 -10.22146 -10.17568 -10.17016 -10.17014 -10.16519 -10.16358 -7.94935 -7.93152 -7.90129 -6.67518 -5.91303 -5.90953 -5.90316 -5.89563 -5.89157 -5.88515 -5.86561 -5.85812 -5.85773 -4.83741 -4.83656 -4.83547 -1.08485 -1.04419 -0.84498 -0.81252 -0.78718 -0.76977 -0.74098 -0.70863 -0.69893 -0.69508 -0.65824 -0.63988 -0.62696 -0.57331 -0.54007 -0.53066 -0.50423 -0.48901 -0.48539 -0.47292 -0.45831 -0.45030 -0.43828 -0.43513 -0.43163 -0.42859 -0.40616 -0.40156 -0.39942 -0.39742 -0.39087 -0.38311 -0.37578 -0.37079 -0.35627 -0.35183 -0.34776 -0.34502 -0.34130 -0.32664 -0.31366 -0.30367 -0.26892 -0.25304 -0.24693 -0.23391 -0.02643 -0.00662 0.00068 0.00490 0.00782 0.01773 0.01982 0.02047 0.02361 0.02495 0.03276 0.03630 0.04088 0.04217 0.04588 0.04954 0.05371 0.05774 0.06060 0.06485 0.06915 0.07351 0.07480 0.07626 0.07847 0.08051 0.08743 0.08984 0.09318 0.09710 0.09795 0.10103 0.10494 0.11067 0.11404 0.11565 0.11760 0.12181 0.12410 0.13106 0.13164 0.13773 0.14268 0.14391 0.14804 0.14996 0.15618 0.15851 0.16665 0.16869 0.17211 0.17285 0.17514 0.17871 0.18147 0.18607 0.19059 0.19264 0.20012 0.20076 0.20633 0.20905 0.21358 0.21480 0.21671 0.22173 0.22658 0.23232 0.23342 0.23723 0.23863 0.24391 0.24508 0.24751 0.24901 0.25437 0.26090 0.27018 0.27224 0.27462 0.27811 0.27895 0.29197 0.29652 0.30451 0.30741 0.31006 0.32061 0.32695 0.32908 0.33448 0.34301 0.34858 0.35588 0.36212 0.36624 0.36891 0.37652 0.38078 0.38512 0.38900 0.39348 0.40391 0.40513 0.40869 0.42368 0.42664 0.43146 0.43977 0.44742 0.45998 0.46637 0.47928 0.48110 0.49339 0.50599 0.51497 0.51967 0.52661 0.53092 0.53618 0.54322 0.54807 0.55209 0.56298 0.56707 0.57801 0.59064 0.60306 0.60700 0.61390 0.62049 0.62591 0.63319 0.63828 0.64295 0.64887 0.65096 0.65499 0.66199 0.67309 0.68003 0.68755 0.69086 0.69432 0.70367 0.71016 0.71374 0.71608 0.72097 0.72497 0.73007 0.74247 0.75450 0.75827 0.76507 0.76923 0.78039 0.78973 0.80491 0.80907 0.82049 0.83277 0.83980 0.84410 0.85839 0.87675 0.88283 0.88892 0.89652 0.90286 0.91574 0.92784 0.93099 0.93600 0.93887 0.96547 0.97444 0.98423 0.99457 0.99703 1.01461 1.01850 1.03227 1.03997 1.04621 1.06306 1.07003 1.08890 1.09942 1.13481 1.14481 1.15939 1.18173 1.18750 1.21011 1.21936 1.23571 1.24715 1.26160 1.26384 1.27403 1.30239 1.32550 1.34355 1.36860 1.37941 1.44008 1.44697 1.45029 1.45333 1.45946 1.46435 1.46710 1.47348 1.48945 1.50073 1.52783 1.53337 1.53874 1.54599 1.55083 1.55262 1.55767 1.56199 1.56596 1.57293 1.59111 1.59404 1.60216 1.60689 1.62120 1.63119 1.64006 1.64522 1.64607 1.65786 1.66230 1.66563 1.68320 1.68949 1.69811 1.70033 1.71629 1.72348 1.72536 1.73515 1.73679 1.75420 1.76552 1.77609 1.79153 1.80771 1.82208 1.83233 1.83681 1.84098 1.84648 1.84804 1.86120 1.87985 1.89338 1.90118 1.93501 1.94629 1.97178 1.98377 1.99052 1.99741 2.00331 2.01876 2.02436 2.02556 2.04322 2.05724 2.08722 2.09117 2.09906 2.10802 2.12058 2.12717 2.16050 2.16965 2.17984 2.21510 2.23884 2.25415 2.28065 2.30588 2.30871 2.32170 2.32944 2.42249 2.42294 2.43760 2.44997 2.45702 2.47380 2.47912 2.48697 2.49412 2.49569 2.50934 2.51844 2.52063 2.52967 2.53905 2.53968 2.54873 2.56007 2.56544 2.57243 2.57698 2.57745 2.57974 2.60946 2.62572 2.63344 2.63839 2.64215 2.66069 2.67340 2.69095 2.69799 2.71638 2.73458 2.75352 2.76087 2.76763 2.78040 2.80265 2.83701 2.85522 2.86544 2.86792 2.91464 2.91597 2.93118 2.96402 2.98713 2.99990 3.02763 3.03051 3.06381 3.09419 3.10431 3.15448 3.16629 3.18962 3.23538 3.26765 3.27455 3.29289 3.43956 3.67775 3.70322 3.77250 3.77457 3.78090 3.79742 3.80166 3.80546 3.80743 3.81191 3.81959 3.82370 3.84191 3.87064 3.96851 3.99831 4.20794 4.22282 4.23960 4.24692 5.04404 5.06820 5.09222 5.12356 5.44623 5.50840 7.17943 7.93847 7.98059 7.98696 13.95821 13.98605 14.02141 17.36490 17.37573 17.37997 17.41305 17.45812 17.46703 17.50676 17.51879 17.54511 23.72269 23.79490 23.84027 23.84279 23.94217 23.95970 23.96483 23.97277 23.98326 49.89922 49.90830 163.30819 189.12732 189.16863 189.18032 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 S P O O 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 H H H H 0.010182 0.602569 0.003069 -1.204693 0.178408 0.018372 0.634495 -0.606805 -0.818350 -0.492454 -0.639488 -0.296915 0.029031 -0.462001 -0.474154 0.150904 0.142184 0.157013 0.138325 0.164555 0.204638 0.160581 0.148254 0.163470 0.175900 0.236718 0.175187 0.198898 0.178827 0.201892 0.142893 0.174579 0.152745 0.154255 0.147542 0.149374 -0.00000 3.49669475e-01 5.89561179e-01 3.65773998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8888 1.4985 0.9297 1.9748 -113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859 7.3328 4.3710 -11.7038 -3.4182 -3.5328 1.2859 61.4500 22.5340 -5.2743 23.5114 -2.0160 20.8502 2.4958 3.6368 -2.5925 1.6420 -5114.8777 -1823.7520 -977.9989 -120.8590 -44.7129 20.7765 18.4891 -28.0110 3.1202 -1204.8424 -1088.1415 -470.7508 -10.4611 -1.3374 0.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2042.3432331 6.447E-9 8.83E-6 6.2028486,2.5457768,-8.7486254,2.6104916,-1.4107041,1.6487458 C01 [X(C9H21O2P1S3)] -0.2666106 0.682865 -0.2574022 -0.000016826 -0.000001707 0.000000491 -0.000016496 0.000009870 -0.000013773 0.000000432 -0.000003227 -0.000012211 -0.000005730 0.000008002 0.000042505 0.000022803 0.000001341 0.000003748 -0.000006667 -0.000024501 -0.000005012 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-0.000001114 0.000003211 0.000000888 0.000003746 -0.000001469 0.000001427 0.000000802 -0.000003093 0.000000382 0.000002893 -0.000001393 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.777,-1.4573,.9536;-.0745,-.4109,1.4686;-.935,.0041,-1.8776;-1.493,.1234,-.0066;-2.7875,-.7318,.4042;-1.9536,1.5982,.4827;3.4242,-.2089,-.2918;3.3047,-.7652,-1.7158;2.6915,1.1324,-.1754;4.902,-.0463,.0946;1.0178,-1.6137,.5506;-4.0205,-.6662,-.3754;-1.1264,2.7675,.2397;-4.2339,-1.9865,-1.0872;-1.847,3.9615,.8287;2.2624,-.8971,-2.0139;3.7544,-.0575,-2.421;3.8213,-1.7225,-1.8111;3.1747,1.8627,-.8343;2.7202,1.5132,.8473;1.6502,1.0464,-.4863;5.4397,-.9965,.0375;5.3792,.6531,-.5987;5.0084,.353,1.1064;.8395,-1.485,-.5164;.7155,-2.6171,.8438;-4.8081,-.4575,.3504;-3.9666,.1653,-1.0824;-.1528,2.6117,.7147;-.9772,2.871,-.8384;-5.1907,-1.9729,-1.6177;-3.4351,-2.1616,-1.8101;-4.247,-2.8091,-.3689;-1.9941,3.832,1.9029;-1.256,4.8667,.6642;-2.8226,4.0932,.3561; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Terbufos CONF507 gas EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.777,-1.4573,.9536;-.0745,-.4109,1.4686;-.935,.0041,-1.8776;-1.493,.1234,-.0066;-2.7875,-.7318,.4042;-1.9536,1.5982,.4827;3.4242,-.2089,-.2918;3.3047,-.7652,-1.7158;2.6915,1.1324,-.1754;4.902,-.0463,.0946;1.0178,-1.6137,.5506;-4.0205,-.6662,-.3754;-1.1264,2.7675,.2397;-4.2339,-1.9865,-1.0872;-1.847,3.9615,.8287;2.2624,-.8971,-2.0139;3.7544,-.0575,-2.421;3.8213,-1.7225,-1.8111;3.1747,1.8627,-.8343;2.7202,1.5132,.8473;1.6502,1.0464,-.4863;5.4397,-.9965,.0375;5.3792,.6531,-.5987;5.0084,.353,1.1064;.8395,-1.485,-.5164;.7155,-2.6171,.8438;-4.8081,-.4575,.3504;-3.9666,.1653,-1.0824;-.1528,2.6117,.7147;-.9772,2.871,-.8384;-5.1907,-1.9729,-1.6177;-3.4351,-2.1616,-1.8101;-4.247,-2.8091,-.3689;-1.9941,3.832,1.9029;-1.256,4.8667,.6642;-2.8226,4.0932,.3561; Optimization Terbufos CONF507 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 32 31 16 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8785 1.8116 2.1152 1.8662 1.956 1.605 1.6207 1.4603 1.4528 1.5334 1.5328 1.5361 1.092 1.0956 1.0919 1.0959 1.0916 1.0901 1.0933 1.0943 1.0929 1.0894 1.0881 1.5151 1.0911 1.0928 1.5139 1.0944 1.0933 1.0941 1.0914 1.0922 1.0919 1.0935 1.0921 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 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.1513 102.2541 117.4123 103.1616 102.1172 116.2618 115.1735 100.2761 121.3576 121.3385 110.3449 111.497 103.591 110.5345 110.3068 110.3757 111.8219 109.3478 111.2392 107.0967 108.776 108.4169 109.0645 111.3339 111.4618 108.6206 107.5955 108.6534 111.5945 109.1347 111.4261 107.9303 108.54 108.0917 113.7847 111.507 106.822 108.0486 107.4099 109.1131 109.3044 105.2439 109.7522 112.181 111.4728 108.6893 107.3793 108.6296 108.5864 111.5204 111.9598 108.6688 109.882 110.3562 110.43 108.7164 108.5323 108.8776 110.6927 109.6989 110.6104 108.6032 108.6441 108.5344 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 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 D69 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -63.9935 59.2447 177.9433 -90.0573 32.4625 151.5935 -26.7662 102.5177 -153.7384 141.414 17.0122 -100.5747 -179.4917 -49.5052 75.3501 78.179 -50.2251 -175.8228 110.7599 -128.5716 -11.7804 -179.6916 -58.9515 59.0663 65.7641 -175.7964 -56.0797 -58.0323 60.4072 -179.8761 179.6206 -61.9399 57.7768 173.5019 53.6569 -67.8432 -63.368 176.787 55.2868 58.9388 -60.9063 177.5936 59.4041 178.5999 -62.1083 -58.6856 60.5102 179.802 178.874 -61.9303 57.3615 176.0282 -64.0954 56.3335 59.69 179.5664 -60.0047 -62.4662 57.4102 177.839 60.3092 -179.8596 -60.1655 -58.5874 61.2438 -179.0621 179.4074 -60.7614 58.9327 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|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 0.00198 0.00239 0.00274 0.00285 0.00320 0.00384 0.00396 0.00548 0.00599 0.01009 0.01246 0.02970 0.03938 0.04368 0.04391 0.04466 0.04479 0.04482 0.04535 0.04562 0.04575 0.04644 0.04678 0.04713 0.04754 0.05820 0.06192 0.06230 0.06409 0.06463 0.07382 0.08591 0.09511 0.09667 0.11424 0.11624 0.11990 0.12034 0.12125 0.12325 0.12389 0.12472 0.12544 0.12715 0.12894 0.13246 0.13425 0.13534 0.13644 0.14064 0.14302 0.14355 0.14633 0.14989 0.15055 0.15862 0.16600 0.16644 0.16728 0.16842 0.17139 0.18040 0.18433 0.19148 0.19836 0.21339 0.23911 0.24105 0.26254 0.27618 0.27656 0.27777 0.29250 0.30905 0.31321 0.31339 0.32724 0.32729 0.32863 0.33131 0.33173 0.33301 0.33470 0.33504 0.33554 0.33588 0.33613 0.33689 0.33757 0.34071 0.34125 0.34261 0.34326 0.34355 0.34428 0.34479 0.34817 0.36529 0.36760 0.38250 0.53569 Angle between quadratic step and forces= 77.12 degrees. 1 2 0.00083388 0.00000063 0.00000042 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 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 A62 A63 A64 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 D69 3.54984 3.42340 3.99716 3.52656 3.69633 3.03301 3.06260 2.75949 2.74534 2.89775 2.89666 2.90273 2.06364 2.07044 2.06336 2.07090 2.06290 2.06006 2.06607 2.06800 2.06528 2.05869 2.05627 2.86310 2.06192 2.06502 2.86084 2.06814 2.06610 2.06755 2.06246 2.06389 2.06340 2.06637 2.06371 1.81778 1.78467 2.04923 1.80051 1.78228 2.02915 2.01016 1.75015 2.11809 2.11776 1.92588 1.94599 1.80800 1.92919 1.92522 1.92642 1.95166 1.90848 1.94149 1.86919 1.89850 1.89223 1.90353 1.94314 1.94538 1.89579 1.87790 1.89636 1.94769 1.90476 1.94475 1.88374 1.89438 1.88656 1.98592 1.94616 1.86440 1.88580 1.87466 1.90438 1.90772 1.83685 1.91554 1.95793 1.94557 1.89699 1.87412 1.89594 1.89519 1.94640 1.95407 1.89663 1.91780 1.92608 1.92737 1.89746 1.89425 1.90027 1.93195 1.91461 1.93052 1.89548 1.89620 1.89428 -1.11690 1.03401 3.10570 -1.57180 0.56658 2.64581 -0.46716 1.78927 -2.68324 2.46814 0.29692 -1.75536 -3.13272 -0.86403 1.31511 1.36448 -0.87659 -3.06869 1.93312 -2.24400 -0.20561 -3.13621 -1.02890 1.03090 1.14780 -3.06823 -0.97878 -1.01285 1.05430 -3.13943 3.13497 -1.08106 1.00839 3.02818 0.93649 -1.18409 -1.10598 3.08552 0.96494 1.02868 -1.06302 3.09959 1.03680 3.11716 -1.08400 -1.02426 1.05610 3.13814 3.12194 -1.08089 1.00115 3.07227 -1.11868 0.98320 1.04179 3.13403 -1.04728 -1.09024 1.00200 3.10388 1.05259 -3.13914 -1.05009 -1.02254 1.06891 -3.12522 3.13125 -1.06049 1.02857 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -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 0.00001 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 -0.00001 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 0.00006 -0.00013 -0.00015 0.00014 0.00009 -0.00004 -0.00005 0.00010 0.00008 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00001 -0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00005 0.00008 -0.00003 0.00005 0.00009 -0.00006 -0.00002 -0.00000 -0.00004 0.00005 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00012 0.00006 -0.00007 -0.00009 -0.00002 -0.00011 0.00001 -0.00005 0.00007 0.00002 0.00005 -0.00001 -0.00009 -0.00002 0.00006 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00016 0.00017 0.00017 0.00003 0.00003 0.00011 0.00023 0.00017 0.00021 -0.00010 -0.00020 -0.00009 -0.00009 -0.00013 -0.00019 -0.00034 -0.00035 -0.00026 0.00064 0.00067 0.00072 -0.00132 -0.00131 -0.00131 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00019 -0.00019 -0.00018 -0.00013 -0.00016 -0.00017 -0.00005 -0.00008 -0.00009 -0.00015 -0.00018 -0.00020 0.00006 -0.00013 -0.00015 0.00014 0.00009 -0.00004 -0.00005 0.00010 0.00008 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00001 -0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00005 0.00008 -0.00003 0.00005 0.00009 -0.00006 -0.00002 -0.00000 -0.00004 0.00005 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00012 0.00006 -0.00007 -0.00009 -0.00002 -0.00011 0.00001 -0.00005 0.00007 0.00002 0.00005 -0.00001 -0.00009 -0.00002 0.00006 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00016 0.00017 0.00017 0.00003 0.00003 0.00011 0.00023 0.00017 0.00021 -0.00010 -0.00020 -0.00009 -0.00009 -0.00013 -0.00019 -0.00034 -0.00035 -0.00026 0.00064 0.00067 0.00072 -0.00132 -0.00131 -0.00131 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00019 -0.00019 -0.00018 -0.00013 -0.00016 -0.00017 -0.00005 -0.00008 -0.00009 -0.00015 -0.00018 -0.00020 3.54990 3.42328 3.99701 3.52671 3.69642 3.03297 3.06255 2.75959 2.74541 2.89773 2.89664 2.90271 2.06364 2.07044 2.06336 2.07091 2.06290 2.06006 2.06607 2.06801 2.06529 2.05869 2.05627 2.86305 2.06191 2.06501 2.86081 2.06813 2.06610 2.06755 2.06246 2.06388 2.06340 2.06638 2.06371 1.81783 1.78476 2.04920 1.80056 1.78237 2.02909 2.01014 1.75015 2.11805 2.11780 1.92586 1.94599 1.80799 1.92921 1.92523 1.92642 1.95167 1.90848 1.94150 1.86918 1.89850 1.89222 1.90353 1.94315 1.94539 1.89578 1.87789 1.89636 1.94770 1.90477 1.94476 1.88373 1.89437 1.88655 1.98592 1.94628 1.86446 1.88573 1.87457 1.90436 1.90761 1.83686 1.91549 1.95800 1.94559 1.89704 1.87411 1.89586 1.89517 1.94646 1.95408 1.89667 1.91780 1.92609 1.92739 1.89745 1.89423 1.90027 1.93198 1.91459 1.93054 1.89546 1.89621 1.89427 -1.11673 1.03418 3.10586 -1.57176 0.56661 2.64591 -0.46692 1.78944 -2.68303 2.46804 0.29672 -1.75545 -3.13281 -0.86416 1.31492 1.36415 -0.87695 -3.06895 1.93377 -2.24333 -0.20489 -3.13753 -1.03021 1.02959 1.14778 -3.06825 -0.97880 -1.01287 1.05429 -3.13945 3.13494 -1.08109 1.00835 3.02821 0.93653 -1.18406 -1.10597 3.08553 0.96494 1.02871 -1.06297 3.09963 1.03678 3.11714 -1.08401 -1.02425 1.05611 3.13814 3.12192 -1.08091 1.00112 3.07221 -1.11875 0.98315 1.04174 3.13397 -1.04732 -1.09043 1.00180 3.10370 1.05247 -3.13930 -1.05026 -1.02259 1.06883 -3.12531 3.13110 -1.06067 1.02837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004491 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.730858e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1677.5203405733 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 -0.0420523579 0.000000 3.080808 0.000000 4.891866 3.479899 0.000000 4.653386 2.115208 1.956013 0.000000 5.638450 2.931923 3.029889 1.605002 0.000000 5.651265 2.922296 3.024788 1.620660 2.476009 0.000000 1.878495 3.921941 4.643564 4.936728 6.272486 5.725979 0.000000 2.807682 4.656714 4.311936 5.169984 6.450613 6.169981 1.533423 0.000000 2.826432 3.568692 4.161913 4.307721 5.816416 4.714527 1.532847 2.519918 0.000000 2.691530 5.175574 6.161338 6.398052 7.726202 7.060750 1.536059 2.519078 2.519659 0.000000 1.811588 1.866177 3.510950 3.103603 3.908886 4.376117 2.911111 3.329616 3.296940 4.213303 0.000000 6.971244 4.363047 3.496622 2.673507 1.460262 3.183675 7.459248 7.447458 6.951656 8.956326 5.209549 0.000000 5.796113 3.566372 3.486495 2.680698 3.877067 1.452769 5.463468 5.994868 4.173927 6.654288 4.887656 4.532602 0.000000 7.321046 5.129806 3.933225 3.623793 2.427066 4.529287 7.901875 7.662670 7.649822 9.414094 5.513726 1.515087 5.832495 0.000000 7.124632 4.761237 4.880215 3.943846 4.805427 2.390873 6.814223 7.440181 5.441457 7.883525 6.274356 5.252585 1.513893 6.689330 0.000000 3.063467 4.222045 3.324785 4.378798 5.601488 5.498570 2.188343 1.092029 2.771832 3.483794 2.939288 6.497170 5.476482 6.651900 6.969476 0.000000 3.781872 5.469397 4.721114 5.778983 7.157698 6.614638 2.159864 1.095630 2.754696 2.765020 4.329089 8.062461 6.235506 8.325383 7.621555 1.759663 0.000000 2.967230 5.258687 5.060364 5.908030 7.040233 7.045374 2.180983 1.091884 3.478852 2.758488 3.667278 8.041763 6.988892 8.091903 8.450155 1.775475 1.774404 0.000000 3.791732 4.585872 4.629429 5.049478 6.619143 5.301277 2.155903 2.774872 1.095874 2.736934 4.319233 7.640427 4.524503 8.352657 5.691014 3.136852 2.557479 3.771678 0.000000 2.972912 3.449438 4.802305 4.517912 5.964136 4.688760 2.181469 3.478814 1.091639 2.785456 3.572643 7.188962 4.091258 8.021783 5.182047 3.768978 3.770700 4.329987 1.776674 0.000000 3.100242 2.986642 3.115244 3.310800 4.862916 3.772346 2.181927 2.744259 1.090137 3.479327 2.924247 5.924649 3.346423 6.646910 4.738921 2.546636 3.064173 3.759673 1.763977 1.772377 0.000000 2.853345 5.726946 6.730938 7.022750 8.239654 7.848065 2.188831 2.772339 3.482907 1.093318 4.494200 9.474977 7.571145 9.788950 8.848958 3.783286 3.125109 2.561985 3.750425 3.788169 4.336875 0.000000 3.692560 5.928707 6.475019 6.918013 8.343842 7.472168 2.158489 2.750145 2.762800 1.094341 5.047948 9.494489 6.891783 9.980892 8.074743 3.757687 2.542806 3.088766 2.525637 3.146630 3.751443 1.769071 0.000000 2.877457 5.152812 6.659570 6.600041 7.902331 7.099993 2.186417 3.481063 2.760228 1.092901 4.483573 9.206311 6.649583 9.782931 7.752125 4.340428 3.766093 3.772082 3.067297 2.578633 3.780937 1.774724 1.770544 0.000000 2.432231 2.434995 2.686815 2.878771 3.817048 4.278488 2.891350 2.834388 3.224429 4.352819 1.089412 4.930477 4.745491 5.129947 6.220167 2.147781 3.763194 3.259395 4.094019 3.792818 2.658146 4.659138 5.018710 4.836500 0.000000 2.367876 2.425246 4.123225 3.620993 4.002372 5.002380 3.798204 4.084641 4.359130 4.969558 1.088133 5.265225 5.722889 5.350069 7.060096 3.676638 5.142422 4.182596 5.378832 4.591044 4.007943 5.059059 5.875784 5.226791 1.774020 0.000000 7.674431 4.864049 4.491953 3.384444 2.039796 3.520124 8.261067 8.377363 7.684218 9.722110 5.942837 1.091120 4.895662 2.175837 5.340812 7.468259 9.008627 8.985385 8.397054 7.797737 6.683575 10.266712 10.291507 9.878878 5.805315 5.951281 0.000000 7.228689 4.689103 3.138275 2.697669 2.098820 2.924839 7.442380 7.357848 6.788771 8.948808 5.538513 1.092761 4.072617 2.168348 4.749357 6.387223 7.839258 8.046400 7.344369 7.088932 5.716571 9.543689 9.371010 9.239954 5.112893 5.777027 1.774487 0.000000 5.019753 3.116277 3.759161 2.916893 4.268216 2.079443 4.665212 5.409745 3.327222 5.744595 4.387697 5.185788 1.094413 6.406742 2.169139 5.058690 5.676547 6.399848 3.745989 3.078689 2.672723 6.689862 6.013705 5.647451 4.391269 5.302036 5.587892 4.874395 0.000000 6.003302 4.111965 3.049620 2.916632 4.219165 2.078087 5.399734 5.685638 4.113572 6.629189 5.101172 4.689057 1.093332 5.853438 2.173748 5.106389 5.785184 6.713502 4.272568 4.284402 3.218128 7.543336 6.736556 6.778706 4.730564 5.984497 5.212195 4.039341 1.777398 0.000000 8.388172 6.175746 4.699682 4.545610 3.376915 5.257623 8.893049 8.581306 8.593669 10.416582 6.585980 2.149425 6.514556 1.094098 7.237537 7.540754 9.182986 9.017466 9.236004 8.989437 7.562582 10.802682 10.938773 10.809813 6.149273 6.430970 2.513180 2.521232 7.199932 6.467056 0.000000 6.835528 5.010779 3.308418 3.499322 2.714151 4.646216 7.291699 6.883565 7.145461 8.809615 5.069608 2.153384 5.816142 1.091404 6.854004 5.839744 7.515907 7.269641 7.799735 7.645441 6.156555 9.139663 9.331799 9.280209 4.517024 4.947561 3.075107 2.495217 6.319229 5.684325 1.776106 0.000000 7.274104 5.151396 4.599983 4.039225 2.653846 5.040758 8.100288 7.938429 7.982171 9.568232 5.476467 2.154879 6.419277 1.092161 7.282559 6.980980 8.706514 8.267808 8.781961 8.288680 7.046596 9.863175 10.232459 9.891300 5.258033 5.112134 2.522387 3.071614 6.879123 6.570759 1.774671 1.776319 0.000000 7.186214 4.677197 5.483282 4.201323 4.868696 2.647385 7.106645 7.893469 5.793249 8.115872 6.368400 5.434227 2.156928 6.914683 1.091904 7.471533 8.177364 8.858024 6.171451 5.358717 5.171934 9.058494 8.410107 7.859641 6.492502 7.074978 5.359905 5.123249 2.508260 3.077756 7.503956 7.196227 7.371658 0.000000 7.506100 5.467747 5.496163 4.796307 5.810026 3.347014 6.969921 7.627742 5.498352 7.898248 6.868677 6.271837 2.145592 7.674742 1.093478 7.264451 7.672643 8.678839 5.558783 5.204746 4.936004 8.922010 7.960870 7.733826 6.791771 7.741206 6.407999 5.700966 2.510841 2.513660 8.213896 7.763169 8.302483 1.774749 0.000000 7.907054 5.392352 5.027245 4.202239 4.825435 2.645065 7.612585 8.089585 6.281249 8.767767 6.881580 4.962077 2.156021 6.406118 1.092069 7.508523 8.258183 9.091771 6.508444 6.133569 5.477127 9.709453 8.945215 8.710806 6.729685 7.601668 4.964989 4.336681 3.074328 2.515220 6.804494 6.647558 7.084991 1.774059 1.774116 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9659,-.969,-1.079;-.0359,-.1399,-1.5468;.983,-.4677,1.7645;1.4844,-.0477,-.079;2.6607,-.9355,-.7148;2.0882,1.4388,-.3075;-3.4262,.0755,.413;-3.3189,-.7542,1.6981;-2.5537,1.332,.5098;-4.8895,.4596,.1471;-1.2218,-1.3791,-.8114;3.9201,-1.1477,-.0069;1.4049,2.6176,.1965;4.0106,-2.5952,.4312;2.2323,3.8228,-.1971;-2.2878,-1.0468,1.9075;-3.6621,-.1534,2.5477;-3.9348,-1.6539,1.6407;-2.9293,1.9671,1.3201;-2.5761,1.9037,-.42;-1.518,1.0817,.7403;-5.527,-.4238,.0547;-5.2614,1.0573,.985;-4.9867,1.0552,-.7641;-.9927,-1.4773,.2491;-1.0433,-2.3326,-1.3043;4.6998,-.8846,-.7234;3.9837,-.467,.8456;.4039,2.6567,-.2441;1.3064,2.526,1.2815;4.9812,-2.7819,.9005;3.2234,-2.8237,1.1518;3.907,-3.2609,-.4284;2.3262,3.8884,-1.2829;1.7516,4.7348,.1673;3.2327,3.7605,.2367; 0.5567842 0.2268171 0.1992176 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= 488 RedAO= T EigKep= 1.14D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 494 494 494 494 494 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34323313928 -2042.34323314 1 2.037830492589e+03 -8.186982795246e+03 2.429330781303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 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. 11128 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7182244862. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 119316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 2.02D+02 4.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 5.45D+01 8.93D-01. 108 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 6.49D-01 6.69D-02. 108 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 2.84D-03 4.72D-03. 108 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 1.74D-05 3.55D-04. 92 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 3.03D-08 1.33D-05. 24 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 3.19D-11 4.82D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 3.01D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 659 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.588 -0.732 189.977 0.842 0.894 184.383 312.544 4.039 271.940 0.361 -0.837 323.484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14728.700S 2024-09-24T01:10:38.000 -88.86275 -88.84529 -88.81339 -77.19280 -19.16309 -19.16060 -10.24104 -10.24072 -10.23552 -10.22146 -10.17568 -10.17016 -10.17014 -10.16519 -10.16358 -7.94935 -7.93152 -7.90129 -6.67518 -5.91303 -5.90953 -5.90316 -5.89563 -5.89157 -5.88515 -5.86561 -5.85812 -5.85773 -4.83741 -4.83656 -4.83547 -1.08485 -1.04419 -0.84498 -0.81252 -0.78718 -0.76977 -0.74098 -0.70863 -0.69893 -0.69508 -0.65824 -0.63988 -0.62696 -0.57331 -0.54007 -0.53066 -0.50423 -0.48901 -0.48539 -0.47292 -0.45831 -0.45030 -0.43828 -0.43513 -0.43163 -0.42859 -0.40616 -0.40156 -0.39942 -0.39742 -0.39087 -0.38311 -0.37578 -0.37079 -0.35627 -0.35183 -0.34776 -0.34502 -0.34130 -0.32664 -0.31366 -0.30367 -0.26892 -0.25304 -0.24693 -0.23391 -0.02643 -0.00662 0.00068 0.00490 0.00782 0.01773 0.01982 0.02047 0.02361 0.02495 0.03276 0.03630 0.04088 0.04217 0.04588 0.04954 0.05371 0.05774 0.06060 0.06485 0.06915 0.07351 0.07480 0.07626 0.07847 0.08051 0.08743 0.08984 0.09318 0.09710 0.09795 0.10103 0.10494 0.11067 0.11404 0.11565 0.11760 0.12181 0.12410 0.13106 0.13164 0.13773 0.14268 0.14391 0.14804 0.14996 0.15618 0.15851 0.16665 0.16869 0.17211 0.17285 0.17514 0.17871 0.18147 0.18607 0.19059 0.19264 0.20012 0.20076 0.20633 0.20905 0.21358 0.21480 0.21671 0.22173 0.22658 0.23232 0.23342 0.23723 0.23863 0.24391 0.24508 0.24751 0.24901 0.25437 0.26090 0.27018 0.27224 0.27462 0.27811 0.27895 0.29197 0.29652 0.30451 0.30741 0.31006 0.32061 0.32695 0.32908 0.33448 0.34301 0.34858 0.35588 0.36212 0.36624 0.36891 0.37652 0.38078 0.38512 0.38900 0.39348 0.40391 0.40513 0.40869 0.42368 0.42664 0.43146 0.43977 0.44742 0.45998 0.46637 0.47928 0.48110 0.49339 0.50599 0.51497 0.51967 0.52661 0.53092 0.53618 0.54322 0.54807 0.55209 0.56298 0.56707 0.57801 0.59064 0.60306 0.60700 0.61390 0.62049 0.62591 0.63319 0.63828 0.64295 0.64887 0.65096 0.65499 0.66199 0.67309 0.68003 0.68755 0.69086 0.69432 0.70367 0.71016 0.71374 0.71608 0.72097 0.72497 0.73007 0.74247 0.75450 0.75827 0.76507 0.76923 0.78039 0.78973 0.80491 0.80907 0.82049 0.83277 0.83980 0.84410 0.85839 0.87675 0.88283 0.88892 0.89652 0.90286 0.91574 0.92784 0.93099 0.93600 0.93887 0.96547 0.97444 0.98423 0.99457 0.99703 1.01461 1.01850 1.03227 1.03997 1.04621 1.06306 1.07003 1.08890 1.09942 1.13481 1.14481 1.15939 1.18173 1.18750 1.21011 1.21936 1.23571 1.24715 1.26160 1.26384 1.27403 1.30239 1.32550 1.34355 1.36860 1.37941 1.44008 1.44697 1.45029 1.45333 1.45946 1.46435 1.46710 1.47348 1.48945 1.50073 1.52783 1.53337 1.53874 1.54599 1.55083 1.55262 1.55767 1.56199 1.56596 1.57293 1.59111 1.59404 1.60216 1.60689 1.62120 1.63119 1.64006 1.64522 1.64607 1.65786 1.66230 1.66563 1.68320 1.68949 1.69811 1.70033 1.71629 1.72348 1.72536 1.73515 1.73679 1.75420 1.76552 1.77609 1.79153 1.80771 1.82208 1.83233 1.83681 1.84098 1.84648 1.84804 1.86120 1.87985 1.89338 1.90118 1.93501 1.94629 1.97178 1.98377 1.99052 1.99741 2.00331 2.01876 2.02436 2.02556 2.04322 2.05724 2.08722 2.09117 2.09906 2.10802 2.12058 2.12717 2.16050 2.16965 2.17984 2.21510 2.23884 2.25415 2.28065 2.30588 2.30871 2.32170 2.32944 2.42249 2.42294 2.43760 2.44997 2.45702 2.47380 2.47912 2.48697 2.49412 2.49569 2.50934 2.51844 2.52063 2.52967 2.53905 2.53968 2.54873 2.56007 2.56544 2.57243 2.57698 2.57745 2.57974 2.60946 2.62572 2.63344 2.63839 2.64215 2.66069 2.67340 2.69095 2.69799 2.71638 2.73458 2.75352 2.76087 2.76763 2.78040 2.80265 2.83701 2.85522 2.86544 2.86792 2.91464 2.91597 2.93118 2.96402 2.98713 2.99990 3.02763 3.03051 3.06381 3.09419 3.10431 3.15448 3.16629 3.18962 3.23538 3.26765 3.27455 3.29289 3.43956 3.67775 3.70322 3.77250 3.77457 3.78090 3.79742 3.80166 3.80546 3.80743 3.81191 3.81959 3.82370 3.84191 3.87064 3.96851 3.99831 4.20794 4.22282 4.23960 4.24692 5.04404 5.06820 5.09222 5.12356 5.44623 5.50840 7.17943 7.93847 7.98059 7.98696 13.95821 13.98605 14.02141 17.36490 17.37573 17.37997 17.41305 17.45812 17.46703 17.50676 17.51879 17.54511 23.72269 23.79490 23.84027 23.84279 23.94217 23.95970 23.96483 23.97277 23.98326 49.89922 49.90830 163.30819 189.12732 189.16863 189.18032 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 S P O O 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 H H H H 0.010182 0.602569 0.003069 -1.204693 0.178408 0.018372 0.634495 -0.606805 -0.818350 -0.492454 -0.639488 -0.296916 0.029030 -0.462001 -0.474154 0.150904 0.142184 0.157013 0.138325 0.164555 0.204638 0.160581 0.148254 0.163470 0.175900 0.236719 0.175187 0.198898 0.178827 0.201892 0.142893 0.174579 0.152745 0.154255 0.147543 0.149374 -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 S S S P O O C C C C C C C C C 0.010182 0.602569 0.003069 -1.204693 0.178408 0.018372 0.634495 -0.156703 -0.310832 -0.020150 -0.226869 0.077169 0.409750 0.008216 -0.022983 -0.00000 3.49669240e-01 5.89561032e-01 3.65775473e-01 2.42587555e+02 -7.31787804e-01 1.89977113e+02 8.42451022e-01 8.94163267e-01 1.84382691e+02 -5.0025 -2.3428 0.0012 0.0016 0.0021 5.1782 16.8094 29.3660 31.9342 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 16.7000 29.3517 31.9291 39.4453 49.2859 51.4898 82.0848 107.4287 122.1493 142.7456 152.4425 189.7922 217.2939 225.5216 240.1270 244.8421 257.3786 267.8962 285.0370 289.1735 302.3483 318.3080 326.4113 341.1381 373.8341 382.8797 414.1902 419.0256 439.0268 446.0608 511.5539 570.9596 616.9055 659.0427 710.9408 768.9749 786.9217 810.1955 818.5642 827.4857 830.3086 938.1643 947.0161 947.8585 954.2915 983.6340 1024.9873 1049.8592 1051.3244 1052.2504 1115.1538 1123.3034 1167.3359 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16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 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 0 267.2638609999999 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oldchk=opt-b3lyp-pople.chk #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 Terbufos CONF507 gas Redundant internal coordinates found in file. 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2.736934 4.319233 7.640427 4.524503 8.352657 5.691014 3.136852 2.557479 3.771678 0.000000 2.972912 3.449438 4.802305 4.517912 5.964136 4.688760 2.181469 3.478814 1.091639 2.785456 3.572643 7.188962 4.091258 8.021783 5.182047 3.768978 3.770700 4.329987 1.776674 0.000000 3.100242 2.986642 3.115244 3.310800 4.862916 3.772346 2.181927 2.744259 1.090137 3.479327 2.924247 5.924649 3.346423 6.646910 4.738921 2.546636 3.064173 3.759673 1.763977 1.772377 0.000000 2.853345 5.726946 6.730938 7.022750 8.239654 7.848065 2.188831 2.772339 3.482907 1.093318 4.494200 9.474977 7.571145 9.788950 8.848958 3.783286 3.125109 2.561985 3.750425 3.788169 4.336875 0.000000 3.692560 5.928707 6.475019 6.918013 8.343842 7.472168 2.158489 2.750145 2.762800 1.094341 5.047948 9.494489 6.891783 9.980892 8.074743 3.757687 2.542806 3.088766 2.525637 3.146630 3.751443 1.769071 0.000000 2.877457 5.152812 6.659570 6.600041 7.902331 7.099993 2.186417 3.481063 2.760228 1.092901 4.483573 9.206311 6.649583 9.782931 7.752125 4.340428 3.766093 3.772082 3.067297 2.578633 3.780937 1.774724 1.770544 0.000000 2.432231 2.434995 2.686815 2.878771 3.817048 4.278488 2.891350 2.834388 3.224429 4.352819 1.089412 4.930477 4.745491 5.129947 6.220167 2.147781 3.763194 3.259395 4.094019 3.792818 2.658146 4.659138 5.018710 4.836500 0.000000 2.367876 2.425246 4.123225 3.620993 4.002372 5.002380 3.798204 4.084641 4.359130 4.969558 1.088133 5.265225 5.722889 5.350069 7.060096 3.676638 5.142422 4.182596 5.378832 4.591044 4.007943 5.059059 5.875784 5.226791 1.774020 0.000000 7.674431 4.864049 4.491953 3.384444 2.039796 3.520124 8.261067 8.377363 7.684218 9.722110 5.942837 1.091120 4.895662 2.175837 5.340812 7.468259 9.008627 8.985385 8.397054 7.797737 6.683575 10.266712 10.291507 9.878878 5.805315 5.951281 0.000000 7.228689 4.689103 3.138275 2.697669 2.098820 2.924839 7.442380 7.357848 6.788771 8.948808 5.538513 1.092761 4.072617 2.168348 4.749357 6.387223 7.839258 8.046400 7.344369 7.088932 5.716571 9.543689 9.371010 9.239954 5.112893 5.777027 1.774487 0.000000 5.019753 3.116277 3.759161 2.916893 4.268216 2.079443 4.665212 5.409745 3.327222 5.744595 4.387697 5.185788 1.094413 6.406742 2.169139 5.058690 5.676547 6.399848 3.745989 3.078689 2.672723 6.689862 6.013705 5.647451 4.391269 5.302036 5.587892 4.874395 0.000000 6.003302 4.111965 3.049620 2.916632 4.219165 2.078087 5.399734 5.685638 4.113572 6.629189 5.101172 4.689057 1.093332 5.853438 2.173748 5.106389 5.785184 6.713502 4.272568 4.284402 3.218128 7.543336 6.736556 6.778706 4.730564 5.984497 5.212195 4.039341 1.777398 0.000000 8.388172 6.175746 4.699682 4.545610 3.376915 5.257623 8.893049 8.581306 8.593669 10.416582 6.585980 2.149425 6.514556 1.094098 7.237537 7.540754 9.182986 9.017466 9.236004 8.989437 7.562582 10.802682 10.938773 10.809813 6.149273 6.430970 2.513180 2.521232 7.199932 6.467056 0.000000 6.835528 5.010779 3.308418 3.499322 2.714151 4.646216 7.291699 6.883565 7.145461 8.809615 5.069608 2.153384 5.816142 1.091404 6.854004 5.839744 7.515907 7.269641 7.799735 7.645441 6.156555 9.139663 9.331799 9.280209 4.517024 4.947561 3.075107 2.495217 6.319229 5.684325 1.776106 0.000000 7.274104 5.151396 4.599983 4.039225 2.653846 5.040758 8.100288 7.938429 7.982171 9.568232 5.476467 2.154879 6.419277 1.092161 7.282559 6.980980 8.706514 8.267808 8.781961 8.288680 7.046596 9.863175 10.232459 9.891300 5.258033 5.112134 2.522387 3.071614 6.879123 6.570759 1.774671 1.776319 0.000000 7.186214 4.677197 5.483282 4.201323 4.868696 2.647385 7.106645 7.893469 5.793249 8.115872 6.368400 5.434227 2.156928 6.914683 1.091904 7.471533 8.177364 8.858024 6.171451 5.358717 5.171934 9.058494 8.410107 7.859641 6.492502 7.074978 5.359905 5.123249 2.508260 3.077756 7.503956 7.196227 7.371658 0.000000 7.506100 5.467747 5.496163 4.796307 5.810026 3.347014 6.969921 7.627742 5.498352 7.898248 6.868677 6.271837 2.145592 7.674742 1.093478 7.264451 7.672643 8.678839 5.558783 5.204746 4.936004 8.922010 7.960870 7.733826 6.791771 7.741206 6.407999 5.700966 2.510841 2.513660 8.213896 7.763169 8.302483 1.774749 0.000000 7.907054 5.392352 5.027245 4.202239 4.825435 2.645065 7.612585 8.089585 6.281249 8.767767 6.881580 4.962077 2.156021 6.406118 1.092069 7.508523 8.258183 9.091771 6.508444 6.133569 5.477127 9.709453 8.945215 8.710806 6.729685 7.601668 4.964989 4.336681 3.074328 2.515220 6.804494 6.647558 7.084991 1.774059 1.774116 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9659,-.969,-1.079;-.0359,-.1399,-1.5468;.983,-.4677,1.7645;1.4844,-.0477,-.079;2.6607,-.9355,-.7148;2.0882,1.4388,-.3075;-3.4262,.0755,.413;-3.3189,-.7542,1.6981;-2.5537,1.332,.5098;-4.8895,.4596,.1471;-1.2218,-1.3791,-.8114;3.9201,-1.1477,-.0069;1.4049,2.6176,.1965;4.0106,-2.5952,.4312;2.2323,3.8228,-.1971;-2.2878,-1.0468,1.9075;-3.6621,-.1534,2.5477;-3.9348,-1.6539,1.6407;-2.9293,1.9671,1.3201;-2.5761,1.9037,-.42;-1.518,1.0817,.7403;-5.527,-.4238,.0547;-5.2614,1.0573,.985;-4.9867,1.0552,-.7641;-.9927,-1.4773,.2491;-1.0433,-2.3326,-1.3043;4.6998,-.8846,-.7234;3.9837,-.467,.8456;.4039,2.6567,-.2441;1.3064,2.526,1.2815;4.9812,-2.7819,.9005;3.2234,-2.8237,1.1518;3.907,-3.2609,-.4284;2.3262,3.8884,-1.2829;1.7516,4.7348,.1673;3.2327,3.7605,.2367; 0.5567842 0.2268171 0.1992176 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= 488 RedAO= T EigKep= 1.14D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 494 494 494 494 494 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34323313924 -2042.34323314 1 2.037830491338e+03 -8.186982797058e+03 2.429330784365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 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. PT128.900S 2024-09-24T01:10:54.000 -88.86275 -88.84529 -88.81339 -77.19280 -19.16309 -19.16060 -10.24104 -10.24072 -10.23552 -10.22146 -10.17568 -10.17016 -10.17014 -10.16519 -10.16358 -7.94935 -7.93152 -7.90129 -6.67518 -5.91303 -5.90953 -5.90316 -5.89563 -5.89157 -5.88515 -5.86561 -5.85812 -5.85773 -4.83741 -4.83656 -4.83547 -1.08485 -1.04419 -0.84498 -0.81252 -0.78718 -0.76977 -0.74098 -0.70863 -0.69893 -0.69508 -0.65824 -0.63988 -0.62696 -0.57331 -0.54007 -0.53066 -0.50423 -0.48901 -0.48539 -0.47292 -0.45831 -0.45030 -0.43828 -0.43513 -0.43163 -0.42859 -0.40616 -0.40156 -0.39942 -0.39742 -0.39087 -0.38311 -0.37578 -0.37079 -0.35627 -0.35183 -0.34776 -0.34502 -0.34130 -0.32664 -0.31366 -0.30367 -0.26892 -0.25304 -0.24693 -0.23391 -0.02643 -0.00662 0.00068 0.00490 0.00782 0.01773 0.01982 0.02047 0.02361 0.02495 0.03276 0.03630 0.04088 0.04217 0.04588 0.04954 0.05371 0.05774 0.06060 0.06485 0.06915 0.07351 0.07480 0.07626 0.07847 0.08051 0.08743 0.08984 0.09318 0.09710 0.09795 0.10103 0.10494 0.11067 0.11404 0.11565 0.11760 0.12181 0.12410 0.13106 0.13164 0.13773 0.14268 0.14391 0.14804 0.14996 0.15618 0.15851 0.16665 0.16869 0.17211 0.17285 0.17514 0.17871 0.18147 0.18607 0.19059 0.19264 0.20012 0.20076 0.20633 0.20905 0.21358 0.21480 0.21671 0.22173 0.22658 0.23232 0.23342 0.23723 0.23863 0.24391 0.24508 0.24751 0.24901 0.25437 0.26090 0.27018 0.27224 0.27462 0.27811 0.27895 0.29197 0.29652 0.30451 0.30741 0.31006 0.32061 0.32695 0.32908 0.33448 0.34301 0.34858 0.35588 0.36212 0.36624 0.36891 0.37652 0.38078 0.38512 0.38900 0.39348 0.40391 0.40513 0.40869 0.42368 0.42664 0.43146 0.43977 0.44742 0.45998 0.46637 0.47928 0.48110 0.49339 0.50599 0.51497 0.51967 0.52661 0.53092 0.53618 0.54322 0.54807 0.55209 0.56298 0.56707 0.57801 0.59064 0.60306 0.60700 0.61390 0.62049 0.62591 0.63319 0.63828 0.64295 0.64887 0.65096 0.65499 0.66199 0.67309 0.68003 0.68755 0.69086 0.69432 0.70367 0.71016 0.71374 0.71608 0.72097 0.72497 0.73007 0.74247 0.75450 0.75827 0.76507 0.76923 0.78039 0.78973 0.80491 0.80907 0.82049 0.83277 0.83980 0.84410 0.85839 0.87675 0.88283 0.88892 0.89652 0.90286 0.91574 0.92784 0.93099 0.93600 0.93887 0.96547 0.97444 0.98423 0.99457 0.99703 1.01461 1.01850 1.03227 1.03997 1.04621 1.06306 1.07003 1.08890 1.09942 1.13481 1.14481 1.15939 1.18173 1.18750 1.21011 1.21936 1.23571 1.24715 1.26160 1.26384 1.27403 1.30239 1.32550 1.34355 1.36860 1.37941 1.44008 1.44697 1.45029 1.45333 1.45946 1.46435 1.46710 1.47348 1.48945 1.50073 1.52783 1.53337 1.53874 1.54599 1.55083 1.55262 1.55767 1.56199 1.56596 1.57293 1.59111 1.59404 1.60216 1.60689 1.62120 1.63119 1.64006 1.64522 1.64607 1.65786 1.66230 1.66563 1.68320 1.68949 1.69811 1.70033 1.71629 1.72348 1.72536 1.73515 1.73679 1.75420 1.76552 1.77609 1.79153 1.80771 1.82208 1.83233 1.83681 1.84098 1.84648 1.84804 1.86120 1.87985 1.89338 1.90118 1.93501 1.94629 1.97178 1.98377 1.99052 1.99741 2.00331 2.01876 2.02436 2.02556 2.04322 2.05724 2.08722 2.09117 2.09906 2.10802 2.12058 2.12717 2.16050 2.16965 2.17984 2.21510 2.23884 2.25415 2.28065 2.30588 2.30871 2.32170 2.32944 2.42249 2.42294 2.43760 2.44997 2.45702 2.47380 2.47912 2.48697 2.49412 2.49569 2.50934 2.51844 2.52063 2.52967 2.53905 2.53968 2.54873 2.56007 2.56544 2.57243 2.57698 2.57745 2.57974 2.60946 2.62572 2.63344 2.63839 2.64215 2.66069 2.67340 2.69095 2.69799 2.71638 2.73458 2.75352 2.76087 2.76763 2.78040 2.80265 2.83701 2.85522 2.86544 2.86792 2.91464 2.91597 2.93118 2.96402 2.98713 2.99990 3.02763 3.03051 3.06381 3.09419 3.10431 3.15448 3.16629 3.18962 3.23538 3.26765 3.27455 3.29289 3.43956 3.67775 3.70322 3.77250 3.77457 3.78090 3.79742 3.80166 3.80546 3.80743 3.81191 3.81959 3.82370 3.84191 3.87064 3.96851 3.99831 4.20794 4.22282 4.23960 4.24692 5.04404 5.06820 5.09222 5.12356 5.44623 5.50840 7.17943 7.93847 7.98059 7.98696 13.95821 13.98605 14.02141 17.36490 17.37573 17.37997 17.41305 17.45812 17.46703 17.50676 17.51879 17.54511 23.72269 23.79490 23.84027 23.84279 23.94217 23.95970 23.96483 23.97277 23.98326 49.89922 49.90830 163.30819 189.12732 189.16863 189.18032 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 S P O O 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 H H H H 0.010182 0.602569 0.003068 -1.204693 0.178408 0.018372 0.634495 -0.606805 -0.818350 -0.492454 -0.639488 -0.296915 0.029031 -0.462001 -0.474154 0.150904 0.142184 0.157013 0.138325 0.164555 0.204638 0.160581 0.148254 0.163470 0.175900 0.236718 0.175187 0.198898 0.178827 0.201892 0.142893 0.174579 0.152745 0.154255 0.147542 0.149374 -0.00000 0.8888 1.4985 0.9297 1.9748 -113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859 7.3328 4.3710 -11.7038 -3.4182 -3.5328 1.2859 61.4500 22.5340 -5.2743 23.5114 -2.0160 20.8502 2.4958 3.6368 -2.5925 1.6420 -5114.8777 -1823.7521 -977.9989 -120.8590 -44.7129 20.7765 18.4891 -28.0110 3.1202 -1204.8424 -1088.1416 -470.7508 -10.4611 -1.3374 0.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Terbufos CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3432331 RMSD=5.588e-09 Dipole=-0.2666109,0.6828652,-0.2574011 Quadrupole=6.202849,2.5457771,-8.7486262,2.6104911,-1.410705,1.6487457 PG=C01 [X(C9H21O2P1S3)] 0 2.7770031783 -1.457303348 0.9536441958 0 -0.0745419473 -0.4109495637 1.4686319098 0 -0.9349712919 0.0041476253 -1.8775682322 0 -1.4930212495 0.1234339595 -0.0066489461 0 -2.7875229862 -0.7318266763 0.4042345036 0 -1.9536201621 1.5982117673 0.4826559131 0 3.4242465554 -0.2088696465 -0.2918401727 0 3.3046794195 -0.7652469733 -1.7157555495 0 2.6914639201 1.1324301082 -0.1753736475 0 4.9019764541 -0.0463023405 0.0946353558 0 1.0177604507 -1.6137465701 0.5506052198 0 -4.0204998751 -0.6661959007 -0.3753967843 0 -1.1263809602 2.767486389 0.2397343675 0 -4.2338831391 -1.9865263845 -1.0872147441 0 -1.8469917709 3.9615011434 0.8287330246 0 2.2624360923 -0.8970743994 -2.0138789946 0 3.7543616732 -0.0575135688 -2.4209540907 0 3.8212509262 -1.722471787 -1.811077557 0 3.1746557323 1.8626890614 -0.8343022297 0 2.7201638701 1.513163193 0.8473163018 0 1.6501554854 1.0463575484 -0.486286122 0 5.4397095339 -0.9965274438 0.0375332875 0 5.3792334984 0.6530781061 -0.5986717637 0 5.0084372931 0.3529795166 1.1064025395 0 0.8394732533 -1.4849717761 -0.5163756806 0 0.7155439174 -2.6171116082 0.8437884177 0 -4.8080681086 -0.4574866818 0.3503584053 0 -3.966560957 0.1652745518 -1.0824143248 0 -0.1527905688 2.6117429661 0.7147147797 0 -0.9772381382 2.8709530382 -0.8384242945 0 -5.1906643065 -1.9728625803 -1.617718686 0 -3.4351163302 -2.1615732083 -1.8100519166 0 -4.2469559789 -2.8091331604 -0.3689092483 0 -1.9941203386 3.8320211398 1.9029040495 0 -1.2559911171 4.8666755865 0.6641990889 0 -2.8226303879 4.0932409425 0.3560938735 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.777,-1.4573,.9536;-.0745,-.4109,1.4686;-.935,.0041,-1.8776;-1.493,.1234,-.0066;-2.7875,-.7318,.4042;-1.9536,1.5982,.4827;3.4242,-.2089,-.2918;3.3047,-.7652,-1.7158;2.6915,1.1324,-.1754;4.902,-.0463,.0946;1.0178,-1.6137,.5506;-4.0205,-.6662,-.3754;-1.1264,2.7675,.2397;-4.2339,-1.9865,-1.0872;-1.847,3.9615,.8287;2.2624,-.8971,-2.0139;3.7544,-.0575,-2.421;3.8213,-1.7225,-1.8111;3.1747,1.8627,-.8343;2.7202,1.5132,.8473;1.6502,1.0464,-.4863;5.4397,-.9965,.0375;5.3792,.6531,-.5987;5.0084,.353,1.1064;.8395,-1.485,-.5164;.7155,-2.6171,.8438;-4.8081,-.4575,.3504;-3.9666,.1653,-1.0824;-.1528,2.6117,.7147;-.9772,2.871,-.8384;-5.1907,-1.9729,-1.6177;-3.4351,-2.1616,-1.8101;-4.247,-2.8091,-.3689;-1.9941,3.832,1.9029;-1.256,4.8667,.6642;-2.8226,4.0932,.3561; oldchk=opt-b3lyp-pople.chk #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 Terbufos CONF507 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 32 31 16 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 503 A 488 A 488 764 503 77 77 1677.5203405733 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 -0.0420523579 0.000000 3.080808 0.000000 4.891866 3.479899 0.000000 4.653386 2.115208 1.956013 0.000000 5.638450 2.931923 3.029889 1.605002 0.000000 5.651265 2.922296 3.024788 1.620660 2.476009 0.000000 1.878495 3.921941 4.643564 4.936728 6.272486 5.725979 0.000000 2.807682 4.656714 4.311936 5.169984 6.450613 6.169981 1.533423 0.000000 2.826432 3.568692 4.161913 4.307721 5.816416 4.714527 1.532847 2.519918 0.000000 2.691530 5.175574 6.161338 6.398052 7.726202 7.060750 1.536059 2.519078 2.519659 0.000000 1.811588 1.866177 3.510950 3.103603 3.908886 4.376117 2.911111 3.329616 3.296940 4.213303 0.000000 6.971244 4.363047 3.496622 2.673507 1.460262 3.183675 7.459248 7.447458 6.951656 8.956326 5.209549 0.000000 5.796113 3.566372 3.486495 2.680698 3.877067 1.452769 5.463468 5.994868 4.173927 6.654288 4.887656 4.532602 0.000000 7.321046 5.129806 3.933225 3.623793 2.427066 4.529287 7.901875 7.662670 7.649822 9.414094 5.513726 1.515087 5.832495 0.000000 7.124632 4.761237 4.880215 3.943846 4.805427 2.390873 6.814223 7.440181 5.441457 7.883525 6.274356 5.252585 1.513893 6.689330 0.000000 3.063467 4.222045 3.324785 4.378798 5.601488 5.498570 2.188343 1.092029 2.771832 3.483794 2.939288 6.497170 5.476482 6.651900 6.969476 0.000000 3.781872 5.469397 4.721114 5.778983 7.157698 6.614638 2.159864 1.095630 2.754696 2.765020 4.329089 8.062461 6.235506 8.325383 7.621555 1.759663 0.000000 2.967230 5.258687 5.060364 5.908030 7.040233 7.045374 2.180983 1.091884 3.478852 2.758488 3.667278 8.041763 6.988892 8.091903 8.450155 1.775475 1.774404 0.000000 3.791732 4.585872 4.629429 5.049478 6.619143 5.301277 2.155903 2.774872 1.095874 2.736934 4.319233 7.640427 4.524503 8.352657 5.691014 3.136852 2.557479 3.771678 0.000000 2.972912 3.449438 4.802305 4.517912 5.964136 4.688760 2.181469 3.478814 1.091639 2.785456 3.572643 7.188962 4.091258 8.021783 5.182047 3.768978 3.770700 4.329987 1.776674 0.000000 3.100242 2.986642 3.115244 3.310800 4.862916 3.772346 2.181927 2.744259 1.090137 3.479327 2.924247 5.924649 3.346423 6.646910 4.738921 2.546636 3.064173 3.759673 1.763977 1.772377 0.000000 2.853345 5.726946 6.730938 7.022750 8.239654 7.848065 2.188831 2.772339 3.482907 1.093318 4.494200 9.474977 7.571145 9.788950 8.848958 3.783286 3.125109 2.561985 3.750425 3.788169 4.336875 0.000000 3.692560 5.928707 6.475019 6.918013 8.343842 7.472168 2.158489 2.750145 2.762800 1.094341 5.047948 9.494489 6.891783 9.980892 8.074743 3.757687 2.542806 3.088766 2.525637 3.146630 3.751443 1.769071 0.000000 2.877457 5.152812 6.659570 6.600041 7.902331 7.099993 2.186417 3.481063 2.760228 1.092901 4.483573 9.206311 6.649583 9.782931 7.752125 4.340428 3.766093 3.772082 3.067297 2.578633 3.780937 1.774724 1.770544 0.000000 2.432231 2.434995 2.686815 2.878771 3.817048 4.278488 2.891350 2.834388 3.224429 4.352819 1.089412 4.930477 4.745491 5.129947 6.220167 2.147781 3.763194 3.259395 4.094019 3.792818 2.658146 4.659138 5.018710 4.836500 0.000000 2.367876 2.425246 4.123225 3.620993 4.002372 5.002380 3.798204 4.084641 4.359130 4.969558 1.088133 5.265225 5.722889 5.350069 7.060096 3.676638 5.142422 4.182596 5.378832 4.591044 4.007943 5.059059 5.875784 5.226791 1.774020 0.000000 7.674431 4.864049 4.491953 3.384444 2.039796 3.520124 8.261067 8.377363 7.684218 9.722110 5.942837 1.091120 4.895662 2.175837 5.340812 7.468259 9.008627 8.985385 8.397054 7.797737 6.683575 10.266712 10.291507 9.878878 5.805315 5.951281 0.000000 7.228689 4.689103 3.138275 2.697669 2.098820 2.924839 7.442380 7.357848 6.788771 8.948808 5.538513 1.092761 4.072617 2.168348 4.749357 6.387223 7.839258 8.046400 7.344369 7.088932 5.716571 9.543689 9.371010 9.239954 5.112893 5.777027 1.774487 0.000000 5.019753 3.116277 3.759161 2.916893 4.268216 2.079443 4.665212 5.409745 3.327222 5.744595 4.387697 5.185788 1.094413 6.406742 2.169139 5.058690 5.676547 6.399848 3.745989 3.078689 2.672723 6.689862 6.013705 5.647451 4.391269 5.302036 5.587892 4.874395 0.000000 6.003302 4.111965 3.049620 2.916632 4.219165 2.078087 5.399734 5.685638 4.113572 6.629189 5.101172 4.689057 1.093332 5.853438 2.173748 5.106389 5.785184 6.713502 4.272568 4.284402 3.218128 7.543336 6.736556 6.778706 4.730564 5.984497 5.212195 4.039341 1.777398 0.000000 8.388172 6.175746 4.699682 4.545610 3.376915 5.257623 8.893049 8.581306 8.593669 10.416582 6.585980 2.149425 6.514556 1.094098 7.237537 7.540754 9.182986 9.017466 9.236004 8.989437 7.562582 10.802682 10.938773 10.809813 6.149273 6.430970 2.513180 2.521232 7.199932 6.467056 0.000000 6.835528 5.010779 3.308418 3.499322 2.714151 4.646216 7.291699 6.883565 7.145461 8.809615 5.069608 2.153384 5.816142 1.091404 6.854004 5.839744 7.515907 7.269641 7.799735 7.645441 6.156555 9.139663 9.331799 9.280209 4.517024 4.947561 3.075107 2.495217 6.319229 5.684325 1.776106 0.000000 7.274104 5.151396 4.599983 4.039225 2.653846 5.040758 8.100288 7.938429 7.982171 9.568232 5.476467 2.154879 6.419277 1.092161 7.282559 6.980980 8.706514 8.267808 8.781961 8.288680 7.046596 9.863175 10.232459 9.891300 5.258033 5.112134 2.522387 3.071614 6.879123 6.570759 1.774671 1.776319 0.000000 7.186214 4.677197 5.483282 4.201323 4.868696 2.647385 7.106645 7.893469 5.793249 8.115872 6.368400 5.434227 2.156928 6.914683 1.091904 7.471533 8.177364 8.858024 6.171451 5.358717 5.171934 9.058494 8.410107 7.859641 6.492502 7.074978 5.359905 5.123249 2.508260 3.077756 7.503956 7.196227 7.371658 0.000000 7.506100 5.467747 5.496163 4.796307 5.810026 3.347014 6.969921 7.627742 5.498352 7.898248 6.868677 6.271837 2.145592 7.674742 1.093478 7.264451 7.672643 8.678839 5.558783 5.204746 4.936004 8.922010 7.960870 7.733826 6.791771 7.741206 6.407999 5.700966 2.510841 2.513660 8.213896 7.763169 8.302483 1.774749 0.000000 7.907054 5.392352 5.027245 4.202239 4.825435 2.645065 7.612585 8.089585 6.281249 8.767767 6.881580 4.962077 2.156021 6.406118 1.092069 7.508523 8.258183 9.091771 6.508444 6.133569 5.477127 9.709453 8.945215 8.710806 6.729685 7.601668 4.964989 4.336681 3.074328 2.515220 6.804494 6.647558 7.084991 1.774059 1.774116 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9659,-.969,-1.079;-.0359,-.1399,-1.5468;.983,-.4677,1.7645;1.4844,-.0477,-.079;2.6607,-.9355,-.7148;2.0882,1.4388,-.3075;-3.4262,.0755,.413;-3.3189,-.7542,1.6981;-2.5537,1.332,.5098;-4.8895,.4596,.1471;-1.2218,-1.3791,-.8114;3.9201,-1.1477,-.0069;1.4049,2.6176,.1965;4.0106,-2.5952,.4312;2.2323,3.8228,-.1971;-2.2878,-1.0468,1.9075;-3.6621,-.1534,2.5477;-3.9348,-1.6539,1.6407;-2.9293,1.9671,1.3201;-2.5761,1.9037,-.42;-1.518,1.0817,.7403;-5.527,-.4238,.0547;-5.2614,1.0573,.985;-4.9867,1.0552,-.7641;-.9927,-1.4773,.2491;-1.0433,-2.3326,-1.3043;4.6998,-.8846,-.7234;3.9837,-.467,.8456;.4039,2.6567,-.2441;1.3064,2.526,1.2815;4.9812,-2.7819,.9005;3.2234,-2.8237,1.1518;3.907,-3.2609,-.4284;2.3262,3.8884,-1.2829;1.7516,4.7348,.1673;3.2327,3.7605,.2367; 0.5567842 0.2268171 0.1992176 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= 488 RedAO= T EigKep= 1.14D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 494 494 494 494 494 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34323313923 -2042.34323314 1 2.037830491338e+03 -8.186982797058e+03 2.429330784365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 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 4.7474 261.16 0.0033 0.000 76 78 0.28383 77 78 0.63136 -2042.16876782 2 Singlet-A 4.9820 248.86 0.0012 0.000 76 78 0.62214 77 78 -0.29141 3 Singlet-A 5.2800 234.82 0.0502 0.000 74 78 0.14018 75 78 0.63106 77 79 -0.17332 4 Singlet-A 5.3822 230.36 0.0381 0.000 75 78 0.16888 77 79 0.54811 77 80 -0.29761 77 83 -0.15068 5 Singlet-A 5.4672 226.78 0.0163 0.000 74 78 0.64358 75 78 -0.16178 76 78 -0.12748 76 79 -0.10367 6 Singlet-A 5.6850 218.09 0.0098 0.000 74 78 0.14542 76 79 0.41695 76 80 -0.11463 77 79 0.27004 77 80 0.25975 77 83 0.27158 77 84 -0.16452 77 85 -0.12399 7 Singlet-A 5.7192 216.79 0.0229 0.000 75 79 0.11345 76 79 0.45901 76 80 -0.13944 77 79 -0.21693 77 80 -0.32082 77 81 0.14132 77 83 -0.19007 77 84 0.10766 8 Singlet-A 5.7879 214.21 0.0135 0.000 75 79 -0.12275 76 79 -0.10481 77 80 -0.31891 77 81 0.34977 77 82 -0.19663 77 83 0.38548 77 85 -0.13794 77 86 0.10117 9 Singlet-A 5.9132 209.67 0.0020 0.000 75 79 0.59337 75 80 -0.14389 75 81 0.10985 76 79 -0.12862 77 80 -0.10203 77 83 0.19180 10 Singlet-A 5.9542 208.23 0.0029 0.000 75 79 0.17247 75 80 -0.11796 76 80 0.34452 77 79 0.10460 77 80 0.25447 77 81 0.39910 77 82 -0.20090 77 83 -0.14610 77 87 0.11719 PT6834.300S 2024-09-24T01:25:21.000 -88.86275 -88.84529 -88.81339 -77.19280 -19.16309 -19.16060 -10.24104 -10.24072 -10.23552 -10.22146 -10.17568 -10.17016 -10.17014 -10.16519 -10.16358 -7.94935 -7.93152 -7.90129 -6.67518 -5.91303 -5.90953 -5.90316 -5.89563 -5.89157 -5.88515 -5.86561 -5.85812 -5.85773 -4.83741 -4.83656 -4.83547 -1.08485 -1.04419 -0.84498 -0.81252 -0.78718 -0.76977 -0.74098 -0.70863 -0.69893 -0.69508 -0.65824 -0.63988 -0.62696 -0.57331 -0.54007 -0.53066 -0.50423 -0.48901 -0.48539 -0.47292 -0.45831 -0.45030 -0.43828 -0.43513 -0.43163 -0.42859 -0.40616 -0.40156 -0.39942 -0.39742 -0.39087 -0.38311 -0.37578 -0.37079 -0.35627 -0.35183 -0.34776 -0.34502 -0.34130 -0.32664 -0.31366 -0.30367 -0.26892 -0.25304 -0.24693 -0.23391 -0.02643 -0.00662 0.00068 0.00490 0.00782 0.01773 0.01982 0.02047 0.02361 0.02495 0.03276 0.03630 0.04088 0.04217 0.04588 0.04954 0.05371 0.05774 0.06060 0.06485 0.06915 0.07351 0.07480 0.07626 0.07847 0.08051 0.08743 0.08984 0.09318 0.09710 0.09795 0.10103 0.10494 0.11067 0.11404 0.11565 0.11760 0.12181 0.12410 0.13106 0.13164 0.13773 0.14268 0.14391 0.14804 0.14996 0.15618 0.15851 0.16665 0.16869 0.17211 0.17285 0.17514 0.17871 0.18147 0.18607 0.19059 0.19264 0.20012 0.20076 0.20633 0.20905 0.21358 0.21480 0.21671 0.22173 0.22658 0.23232 0.23342 0.23723 0.23863 0.24391 0.24508 0.24751 0.24901 0.25437 0.26090 0.27018 0.27224 0.27462 0.27811 0.27895 0.29197 0.29652 0.30451 0.30741 0.31006 0.32061 0.32695 0.32908 0.33448 0.34301 0.34858 0.35588 0.36212 0.36624 0.36891 0.37652 0.38078 0.38512 0.38900 0.39348 0.40391 0.40513 0.40869 0.42368 0.42664 0.43146 0.43977 0.44742 0.45998 0.46637 0.47928 0.48110 0.49339 0.50599 0.51497 0.51967 0.52661 0.53092 0.53618 0.54322 0.54807 0.55209 0.56298 0.56707 0.57801 0.59064 0.60306 0.60700 0.61390 0.62049 0.62591 0.63319 0.63828 0.64295 0.64887 0.65096 0.65499 0.66199 0.67309 0.68003 0.68755 0.69086 0.69432 0.70367 0.71016 0.71374 0.71608 0.72097 0.72497 0.73007 0.74247 0.75450 0.75827 0.76507 0.76923 0.78039 0.78973 0.80491 0.80907 0.82049 0.83277 0.83980 0.84410 0.85839 0.87675 0.88283 0.88892 0.89652 0.90286 0.91574 0.92784 0.93099 0.93600 0.93887 0.96547 0.97444 0.98423 0.99457 0.99703 1.01461 1.01850 1.03227 1.03997 1.04621 1.06306 1.07003 1.08890 1.09942 1.13481 1.14481 1.15939 1.18173 1.18750 1.21011 1.21936 1.23571 1.24715 1.26160 1.26384 1.27403 1.30239 1.32550 1.34355 1.36860 1.37941 1.44008 1.44697 1.45029 1.45333 1.45946 1.46435 1.46710 1.47348 1.48945 1.50073 1.52783 1.53337 1.53874 1.54599 1.55083 1.55262 1.55767 1.56199 1.56596 1.57293 1.59111 1.59404 1.60216 1.60689 1.62120 1.63119 1.64006 1.64522 1.64607 1.65786 1.66230 1.66563 1.68320 1.68949 1.69811 1.70033 1.71629 1.72348 1.72536 1.73515 1.73679 1.75420 1.76552 1.77609 1.79153 1.80771 1.82208 1.83233 1.83681 1.84098 1.84648 1.84804 1.86120 1.87985 1.89338 1.90118 1.93501 1.94629 1.97178 1.98377 1.99052 1.99741 2.00331 2.01876 2.02436 2.02556 2.04322 2.05724 2.08722 2.09117 2.09906 2.10802 2.12058 2.12717 2.16050 2.16965 2.17984 2.21510 2.23884 2.25415 2.28065 2.30588 2.30871 2.32170 2.32944 2.42249 2.42294 2.43760 2.44997 2.45702 2.47380 2.47912 2.48697 2.49412 2.49569 2.50934 2.51844 2.52063 2.52967 2.53905 2.53968 2.54873 2.56007 2.56544 2.57243 2.57698 2.57745 2.57974 2.60946 2.62572 2.63344 2.63839 2.64215 2.66069 2.67340 2.69095 2.69799 2.71638 2.73458 2.75352 2.76087 2.76763 2.78040 2.80265 2.83701 2.85522 2.86544 2.86792 2.91464 2.91597 2.93118 2.96402 2.98713 2.99990 3.02763 3.03051 3.06381 3.09419 3.10431 3.15448 3.16629 3.18962 3.23538 3.26765 3.27455 3.29289 3.43956 3.67775 3.70322 3.77250 3.77457 3.78090 3.79742 3.80166 3.80546 3.80743 3.81191 3.81959 3.82370 3.84191 3.87064 3.96851 3.99831 4.20794 4.22282 4.23960 4.24692 5.04404 5.06820 5.09222 5.12356 5.44623 5.50840 7.17943 7.93847 7.98059 7.98696 13.95821 13.98605 14.02141 17.36490 17.37573 17.37997 17.41305 17.45812 17.46703 17.50676 17.51879 17.54511 23.72269 23.79490 23.84027 23.84279 23.94217 23.95970 23.96483 23.97277 23.98326 49.89922 49.90830 163.30819 189.12732 189.16863 189.18032 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 S P O O 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 H H H H 0.010182 0.602569 0.003068 -1.204693 0.178408 0.018372 0.634495 -0.606805 -0.818350 -0.492454 -0.639488 -0.296915 0.029031 -0.462001 -0.474154 0.150904 0.142184 0.157013 0.138325 0.164555 0.204638 0.160581 0.148254 0.163470 0.175900 0.236718 0.175187 0.198898 0.178827 0.201892 0.142893 0.174579 0.152745 0.154255 0.147542 0.149374 0.00000 0.8888 1.4985 0.9297 1.9748 -113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859 7.3328 4.3710 -11.7038 -3.4182 -3.5328 1.2859 61.4500 22.5340 -5.2743 23.5114 -2.0160 20.8502 2.4958 3.6368 -2.5925 1.6420 -5114.8777 -1823.7521 -977.9989 -120.8590 -44.7129 20.7765 18.4891 -28.0110 3.1202 -1204.8424 -1088.1416 -470.7508 -10.4611 -1.3374 0.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Terbufos CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3432331 RMSD=5.605e-09 PG=C01 [X(C9H21O2P1S3)] 0 2.7770031783 -1.457303348 0.9536441958 0 -0.0745419473 -0.4109495637 1.4686319098 0 -0.9349712919 0.0041476253 -1.8775682322 0 -1.4930212495 0.1234339595 -0.0066489461 0 -2.7875229862 -0.7318266763 0.4042345036 0 -1.9536201621 1.5982117673 0.4826559131 0 3.4242465554 -0.2088696465 -0.2918401727 0 3.3046794195 -0.7652469733 -1.7157555495 0 2.6914639201 1.1324301082 -0.1753736475 0 4.9019764541 -0.0463023405 0.0946353558 0 1.0177604507 -1.6137465701 0.5506052198 0 -4.0204998751 -0.6661959007 -0.3753967843 0 -1.1263809602 2.767486389 0.2397343675 0 -4.2338831391 -1.9865263845 -1.0872147441 0 -1.8469917709 3.9615011434 0.8287330246 0 2.2624360923 -0.8970743994 -2.0138789946 0 3.7543616732 -0.0575135688 -2.4209540907 0 3.8212509262 -1.722471787 -1.811077557 0 3.1746557323 1.8626890614 -0.8343022297 0 2.7201638701 1.513163193 0.8473163018 0 1.6501554854 1.0463575484 -0.486286122 0 5.4397095339 -0.9965274438 0.0375332875 0 5.3792334984 0.6530781061 -0.5986717637 0 5.0084372931 0.3529795166 1.1064025395 0 0.8394732533 -1.4849717761 -0.5163756806 0 0.7155439174 -2.6171116082 0.8437884177 0 -4.8080681086 -0.4574866818 0.3503584053 0 -3.966560957 0.1652745518 -1.0824143248 0 -0.1527905688 2.6117429661 0.7147147797 0 -0.9772381382 2.8709530382 -0.8384242945 0 -5.1906643065 -1.9728625803 -1.617718686 0 -3.4351163302 -2.1615732083 -1.8100519166 0 -4.2469559789 -2.8091331604 -0.3689092483 0 -1.9941203386 3.8320211398 1.9029040495 0 -1.2559911171 4.8666755865 0.6641990889 0 -2.8226303879 4.0932409425 0.3560938735 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.777,-1.4573,.9536;-.0745,-.4109,1.4686;-.935,.0041,-1.8776;-1.493,.1234,-.0066;-2.7875,-.7318,.4042;-1.9536,1.5982,.4827;3.4242,-.2089,-.2918;3.3047,-.7652,-1.7158;2.6915,1.1324,-.1754;4.902,-.0463,.0946;1.0178,-1.6137,.5506;-4.0205,-.6662,-.3754;-1.1264,2.7675,.2397;-4.2339,-1.9865,-1.0872;-1.847,3.9615,.8287;2.2624,-.8971,-2.0139;3.7544,-.0575,-2.421;3.8213,-1.7225,-1.8111;3.1747,1.8627,-.8343;2.7202,1.5132,.8473;1.6502,1.0464,-.4863;5.4397,-.9965,.0375;5.3792,.6531,-.5987;5.0084,.353,1.1064;.8395,-1.485,-.5164;.7155,-2.6171,.8438;-4.8081,-.4575,.3504;-3.9666,.1653,-1.0824;-.1528,2.6117,.7147;-.9772,2.871,-.8384;-5.1907,-1.9729,-1.6177;-3.4351,-2.1616,-1.8101;-4.247,-2.8091,-.3689;-1.9941,3.832,1.9029;-1.256,4.8667,.6642;-2.8226,4.0932,.3561; oldchk=opt-b3lyp-pople.chk #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 Terbufos CONF507 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 32 31 16 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 896 A 806 A 806 1157 896 77 77 1677.5203405733 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 -0.0420523579 0.000000 3.080808 0.000000 4.891866 3.479899 0.000000 4.653386 2.115208 1.956013 0.000000 5.638450 2.931923 3.029889 1.605002 0.000000 5.651265 2.922296 3.024788 1.620660 2.476009 0.000000 1.878495 3.921941 4.643564 4.936728 6.272486 5.725979 0.000000 2.807682 4.656714 4.311936 5.169984 6.450613 6.169981 1.533423 0.000000 2.826432 3.568692 4.161913 4.307721 5.816416 4.714527 1.532847 2.519918 0.000000 2.691530 5.175574 6.161338 6.398052 7.726202 7.060750 1.536059 2.519078 2.519659 0.000000 1.811588 1.866177 3.510950 3.103603 3.908886 4.376117 2.911111 3.329616 3.296940 4.213303 0.000000 6.971244 4.363047 3.496622 2.673507 1.460262 3.183675 7.459248 7.447458 6.951656 8.956326 5.209549 0.000000 5.796113 3.566372 3.486495 2.680698 3.877067 1.452769 5.463468 5.994868 4.173927 6.654288 4.887656 4.532602 0.000000 7.321046 5.129806 3.933225 3.623793 2.427066 4.529287 7.901875 7.662670 7.649822 9.414094 5.513726 1.515087 5.832495 0.000000 7.124632 4.761237 4.880215 3.943846 4.805427 2.390873 6.814223 7.440181 5.441457 7.883525 6.274356 5.252585 1.513893 6.689330 0.000000 3.063467 4.222045 3.324785 4.378798 5.601488 5.498570 2.188343 1.092029 2.771832 3.483794 2.939288 6.497170 5.476482 6.651900 6.969476 0.000000 3.781872 5.469397 4.721114 5.778983 7.157698 6.614638 2.159864 1.095630 2.754696 2.765020 4.329089 8.062461 6.235506 8.325383 7.621555 1.759663 0.000000 2.967230 5.258687 5.060364 5.908030 7.040233 7.045374 2.180983 1.091884 3.478852 2.758488 3.667278 8.041763 6.988892 8.091903 8.450155 1.775475 1.774404 0.000000 3.791732 4.585872 4.629429 5.049478 6.619143 5.301277 2.155903 2.774872 1.095874 2.736934 4.319233 7.640427 4.524503 8.352657 5.691014 3.136852 2.557479 3.771678 0.000000 2.972912 3.449438 4.802305 4.517912 5.964136 4.688760 2.181469 3.478814 1.091639 2.785456 3.572643 7.188962 4.091258 8.021783 5.182047 3.768978 3.770700 4.329987 1.776674 0.000000 3.100242 2.986642 3.115244 3.310800 4.862916 3.772346 2.181927 2.744259 1.090137 3.479327 2.924247 5.924649 3.346423 6.646910 4.738921 2.546636 3.064173 3.759673 1.763977 1.772377 0.000000 2.853345 5.726946 6.730938 7.022750 8.239654 7.848065 2.188831 2.772339 3.482907 1.093318 4.494200 9.474977 7.571145 9.788950 8.848958 3.783286 3.125109 2.561985 3.750425 3.788169 4.336875 0.000000 3.692560 5.928707 6.475019 6.918013 8.343842 7.472168 2.158489 2.750145 2.762800 1.094341 5.047948 9.494489 6.891783 9.980892 8.074743 3.757687 2.542806 3.088766 2.525637 3.146630 3.751443 1.769071 0.000000 2.877457 5.152812 6.659570 6.600041 7.902331 7.099993 2.186417 3.481063 2.760228 1.092901 4.483573 9.206311 6.649583 9.782931 7.752125 4.340428 3.766093 3.772082 3.067297 2.578633 3.780937 1.774724 1.770544 0.000000 2.432231 2.434995 2.686815 2.878771 3.817048 4.278488 2.891350 2.834388 3.224429 4.352819 1.089412 4.930477 4.745491 5.129947 6.220167 2.147781 3.763194 3.259395 4.094019 3.792818 2.658146 4.659138 5.018710 4.836500 0.000000 2.367876 2.425246 4.123225 3.620993 4.002372 5.002380 3.798204 4.084641 4.359130 4.969558 1.088133 5.265225 5.722889 5.350069 7.060096 3.676638 5.142422 4.182596 5.378832 4.591044 4.007943 5.059059 5.875784 5.226791 1.774020 0.000000 7.674431 4.864049 4.491953 3.384444 2.039796 3.520124 8.261067 8.377363 7.684218 9.722110 5.942837 1.091120 4.895662 2.175837 5.340812 7.468259 9.008627 8.985385 8.397054 7.797737 6.683575 10.266712 10.291507 9.878878 5.805315 5.951281 0.000000 7.228689 4.689103 3.138275 2.697669 2.098820 2.924839 7.442380 7.357848 6.788771 8.948808 5.538513 1.092761 4.072617 2.168348 4.749357 6.387223 7.839258 8.046400 7.344369 7.088932 5.716571 9.543689 9.371010 9.239954 5.112893 5.777027 1.774487 0.000000 5.019753 3.116277 3.759161 2.916893 4.268216 2.079443 4.665212 5.409745 3.327222 5.744595 4.387697 5.185788 1.094413 6.406742 2.169139 5.058690 5.676547 6.399848 3.745989 3.078689 2.672723 6.689862 6.013705 5.647451 4.391269 5.302036 5.587892 4.874395 0.000000 6.003302 4.111965 3.049620 2.916632 4.219165 2.078087 5.399734 5.685638 4.113572 6.629189 5.101172 4.689057 1.093332 5.853438 2.173748 5.106389 5.785184 6.713502 4.272568 4.284402 3.218128 7.543336 6.736556 6.778706 4.730564 5.984497 5.212195 4.039341 1.777398 0.000000 8.388172 6.175746 4.699682 4.545610 3.376915 5.257623 8.893049 8.581306 8.593669 10.416582 6.585980 2.149425 6.514556 1.094098 7.237537 7.540754 9.182986 9.017466 9.236004 8.989437 7.562582 10.802682 10.938773 10.809813 6.149273 6.430970 2.513180 2.521232 7.199932 6.467056 0.000000 6.835528 5.010779 3.308418 3.499322 2.714151 4.646216 7.291699 6.883565 7.145461 8.809615 5.069608 2.153384 5.816142 1.091404 6.854004 5.839744 7.515907 7.269641 7.799735 7.645441 6.156555 9.139663 9.331799 9.280209 4.517024 4.947561 3.075107 2.495217 6.319229 5.684325 1.776106 0.000000 7.274104 5.151396 4.599983 4.039225 2.653846 5.040758 8.100288 7.938429 7.982171 9.568232 5.476467 2.154879 6.419277 1.092161 7.282559 6.980980 8.706514 8.267808 8.781961 8.288680 7.046596 9.863175 10.232459 9.891300 5.258033 5.112134 2.522387 3.071614 6.879123 6.570759 1.774671 1.776319 0.000000 7.186214 4.677197 5.483282 4.201323 4.868696 2.647385 7.106645 7.893469 5.793249 8.115872 6.368400 5.434227 2.156928 6.914683 1.091904 7.471533 8.177364 8.858024 6.171451 5.358717 5.171934 9.058494 8.410107 7.859641 6.492502 7.074978 5.359905 5.123249 2.508260 3.077756 7.503956 7.196227 7.371658 0.000000 7.506100 5.467747 5.496163 4.796307 5.810026 3.347014 6.969921 7.627742 5.498352 7.898248 6.868677 6.271837 2.145592 7.674742 1.093478 7.264451 7.672643 8.678839 5.558783 5.204746 4.936004 8.922010 7.960870 7.733826 6.791771 7.741206 6.407999 5.700966 2.510841 2.513660 8.213896 7.763169 8.302483 1.774749 0.000000 7.907054 5.392352 5.027245 4.202239 4.825435 2.645065 7.612585 8.089585 6.281249 8.767767 6.881580 4.962077 2.156021 6.406118 1.092069 7.508523 8.258183 9.091771 6.508444 6.133569 5.477127 9.709453 8.945215 8.710806 6.729685 7.601668 4.964989 4.336681 3.074328 2.515220 6.804494 6.647558 7.084991 1.774059 1.774116 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9659,-.969,-1.079;-.0359,-.1399,-1.5468;.983,-.4677,1.7645;1.4844,-.0477,-.079;2.6607,-.9355,-.7148;2.0882,1.4388,-.3075;-3.4262,.0755,.413;-3.3189,-.7542,1.6981;-2.5537,1.332,.5098;-4.8895,.4596,.1471;-1.2218,-1.3791,-.8114;3.9201,-1.1477,-.0069;1.4049,2.6176,.1965;4.0106,-2.5952,.4312;2.2323,3.8228,-.1971;-2.2878,-1.0468,1.9075;-3.6621,-.1534,2.5477;-3.9348,-1.6539,1.6407;-2.9293,1.9671,1.3201;-2.5761,1.9037,-.42;-1.518,1.0817,.7403;-5.527,-.4238,.0547;-5.2614,1.0573,.985;-4.9867,1.0552,-.7641;-.9927,-1.4773,.2491;-1.0433,-2.3326,-1.3043;4.6998,-.8846,-.7234;3.9837,-.467,.8456;.4039,2.6567,-.2441;1.3064,2.526,1.2815;4.9812,-2.7819,.9005;3.2234,-2.8237,1.1518;3.907,-3.2609,-.4284;2.3262,3.8884,-1.2829;1.7516,4.7348,.1673;3.2327,3.7605,.2367; 0.5567842 0.2268171 0.1992176 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= 806 RedAO= T EigKep= 6.77D-06 NBF= 806 NBsUse= 806 1.00D-06 EigRej= -1.00D+00 NBFU= 806 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= 875 875 875 875 875 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34858641045 -2042.42068973872 -0.072103328273 -2042.41564830218 0.005041436545 -2042.42328139167 -0.007633089492 -2042.42343562272 -0.000154231048 -2042.42345195092 -0.000016328202 -2042.42345288146 -0.000000930540 -2042.42345295765 -0.000000076186 -2042.42345296746 -0.000000009814 -2042.42345296805 -0.000000000590 -2042.42345296800 0.000000000055 -2042.42345297 11 2.037570135955e+03 -8.187420054646e+03 2.429948177508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322999440 LenY= 11322195728 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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0.59835 0.60476 0.60531 0.61005 0.61897 0.62206 0.62617 0.63137 0.63387 0.64522 0.65029 0.65369 0.65520 0.66183 0.66404 0.67123 0.67713 0.68470 0.68836 0.69383 0.69670 0.70377 0.70743 0.71868 0.72236 0.72451 0.72782 0.73439 0.73731 0.74180 0.75381 0.75787 0.76765 0.77391 0.77743 0.78122 0.78929 0.80186 0.80711 0.81654 0.81709 0.82297 0.83171 0.83266 0.83575 0.84154 0.84508 0.85407 0.85739 0.86866 0.88477 0.88603 0.89552 0.90135 0.90911 0.91618 0.92608 0.92707 0.93338 0.93740 0.95419 0.95586 0.96170 0.96869 0.97587 0.98149 0.99189 1.00172 1.00678 1.01228 1.01710 1.02398 1.02961 1.03103 1.03455 1.04394 1.04707 1.06370 1.06666 1.07273 1.07817 1.08171 1.08693 1.09034 1.09754 1.10549 1.10662 1.11021 1.11177 1.12256 1.12406 1.13072 1.13616 1.13828 1.14072 1.14444 1.14691 1.14948 1.15634 1.16128 1.16422 1.16761 1.17473 1.17748 1.18147 1.18883 1.19507 1.20142 1.20529 1.21212 1.21363 1.22005 1.23094 1.23378 1.23648 1.24340 1.24914 1.25385 1.26479 1.26679 1.27377 1.27548 1.28480 1.28847 1.29439 1.29709 1.30647 1.31214 1.32379 1.32612 1.33420 1.34473 1.34898 1.35132 1.35512 1.36053 1.36460 1.37891 1.38696 1.38955 1.39964 1.40564 1.40787 1.41213 1.41622 1.42696 1.43819 1.44228 1.44933 1.45863 1.46146 1.46913 1.47638 1.48358 1.48656 1.49578 1.50177 1.50840 1.51180 1.51555 1.52337 1.52682 1.53588 1.54498 1.55265 1.56735 1.58127 1.58286 1.59269 1.60186 1.62196 1.63225 1.63707 1.64936 1.65038 1.67106 1.67824 1.68591 1.70239 1.71087 1.71900 1.72652 1.74658 1.75498 1.76167 1.77424 1.78083 1.79350 1.79627 1.80135 1.80875 1.81377 1.82446 1.83125 1.83766 1.84970 1.86175 1.86973 1.87195 1.88738 1.89445 1.90828 1.90994 1.92359 1.92760 1.93942 1.94244 1.96421 1.96940 1.98565 1.99150 1.99359 2.00906 2.01514 2.03898 2.04603 2.05480 2.06892 2.07283 2.08152 2.09176 2.09801 2.10033 2.11652 2.11937 2.13467 2.14152 2.14729 2.15305 2.15871 2.17256 2.18031 2.18640 2.19576 2.19978 2.21666 2.23022 2.24105 2.25001 2.26314 2.28250 2.28790 2.29507 2.29959 2.31290 2.32365 2.34605 2.35615 2.36661 2.38127 2.38563 2.41445 2.41689 2.45056 2.46087 2.47126 2.48549 2.50933 2.54547 2.55576 2.56393 2.60532 2.64107 2.66307 2.68076 2.68727 2.72390 2.76932 2.78565 2.79325 2.81126 2.82066 2.84236 2.85452 2.86235 2.87161 2.87936 2.89147 2.90051 2.90969 2.92482 2.93000 2.93635 2.93974 2.94444 2.96841 2.99017 2.99338 3.00268 3.01232 3.02570 3.04806 3.06116 3.06916 3.07304 3.08163 3.09488 3.10432 3.11920 3.12341 3.13926 3.15295 3.16197 3.17604 3.18467 3.19161 3.20032 3.20308 3.21980 3.22168 3.23534 3.24249 3.24838 3.25141 3.25454 3.25939 3.26624 3.27763 3.28514 3.28804 3.29789 3.32504 3.33150 3.33717 3.35359 3.35380 3.36953 3.37696 3.38127 3.39003 3.41842 3.42861 3.45677 3.47919 3.49150 3.51234 3.54175 3.54918 3.55794 3.57724 3.60111 3.60774 3.62087 3.62206 3.64080 3.65065 3.67149 3.68686 3.69918 3.70275 3.73616 3.80811 3.81907 3.82288 3.83156 3.84056 3.85162 3.85828 3.87170 3.87850 3.88554 3.90253 3.91249 3.92268 3.93824 3.94736 3.95244 3.97779 4.04463 4.08068 4.08451 4.12807 4.13828 4.18782 4.22938 4.25704 4.26391 4.27663 4.28365 4.28735 4.29338 4.29537 4.30940 4.31366 4.32219 4.32553 4.32765 4.33876 4.34277 4.34971 4.35768 4.36594 4.36866 4.37329 4.37951 4.39616 4.40546 4.41422 4.42161 4.44655 4.45409 4.48409 4.49484 4.49751 4.50215 4.50949 4.51270 4.52972 4.53990 4.54769 4.55649 4.57447 4.57942 4.59066 4.59585 4.60170 4.60784 4.61111 4.62320 4.64992 4.66083 4.67778 4.69123 4.70031 4.70514 4.72513 4.76341 4.76939 4.77967 4.78534 4.79903 4.82077 4.85983 4.87491 4.89206 4.90103 4.91160 4.92089 4.94054 4.97664 5.02222 5.11322 5.12208 5.13928 5.17800 5.20456 5.21750 5.23347 5.24332 5.27251 5.28130 5.31506 5.35856 5.37450 5.43105 5.44386 5.47117 5.47908 5.48521 5.49670 5.52204 5.53472 5.55093 5.61398 5.61868 5.65821 5.70461 5.71913 5.74336 5.74683 5.74890 5.79223 5.79884 5.79982 5.80150 5.81826 5.83387 5.85576 5.86659 5.88344 5.88421 5.95582 5.98160 6.27751 6.33974 6.43167 7.15543 7.17442 7.19302 7.19776 7.20264 7.20448 7.20900 7.21681 7.26559 7.28355 7.29582 7.31212 7.39510 7.41845 7.42553 7.45941 7.47108 7.50133 7.51111 7.59377 7.61807 7.70786 7.73174 7.74322 7.74753 7.80940 7.84616 7.88099 7.88267 7.93892 7.94961 7.95363 7.98730 7.99300 8.04608 8.09682 8.17631 8.21111 8.22091 8.22513 8.24234 8.24494 8.25820 8.25940 8.37447 8.39984 8.47538 8.61446 8.62335 14.24373 14.28418 14.30291 14.39788 14.41432 14.42729 14.43286 14.48343 14.54039 14.72383 14.77920 14.89963 14.93179 17.46010 17.52300 17.56152 17.59442 17.73026 17.81628 17.91461 17.93961 18.01381 24.01311 24.15040 24.22234 24.22971 24.38666 24.41277 24.48599 24.48763 24.48942 50.17576 50.18809 164.09782 189.35160 189.38108 189.52663 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 S P O O 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 H H H H -0.430035 -0.209405 -0.665816 0.692929 -0.318153 -0.498425 0.022237 -0.412274 -0.545218 -0.237864 -0.259694 0.159060 0.084917 -0.535651 -0.518716 0.179861 0.154044 0.150745 0.152467 0.158291 0.275430 0.163812 0.158297 0.160026 0.277045 0.186042 0.155988 0.173430 0.199500 0.201398 0.150872 0.177550 0.153514 0.148525 0.149361 0.145909 -0.00000 0.9376 1.4477 0.7438 1.8783 -113.1985 -116.2668 -131.5806 -3.2707 -3.6806 1.1666 7.1501 4.0819 -11.2320 -3.2707 -3.6806 1.1666 61.6381 21.0592 -6.1322 23.8371 -1.7636 19.0690 3.5212 3.2572 -2.8962 1.7471 -5117.8056 -1826.2221 -974.2839 -114.4580 -44.9775 20.2270 17.7075 -27.2706 3.3598 -1202.7124 -1083.8267 -469.9815 -10.1810 -1.6947 0.1632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Terbufos CONF507 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.423453 RMSD=8.400e-09 Dipole=-0.291805,0.6517363,-0.1901971 Quadrupole=6.0566076,2.338431,-8.3950385,2.5158975,-1.5591502,1.6371852 PG=C01 [X(C9H21O2P1S3)] 0 2.7770031783 -1.457303348 0.9536441958 0 -0.0745419473 -0.4109495637 1.4686319098 0 -0.9349712919 0.0041476253 -1.8775682322 0 -1.4930212495 0.1234339595 -0.0066489461 0 -2.7875229862 -0.7318266763 0.4042345036 0 -1.9536201621 1.5982117673 0.4826559131 0 3.4242465554 -0.2088696465 -0.2918401727 0 3.3046794195 -0.7652469733 -1.7157555495 0 2.6914639201 1.1324301082 -0.1753736475 0 4.9019764541 -0.0463023405 0.0946353558 0 1.0177604507 -1.6137465701 0.5506052198 0 -4.0204998751 -0.6661959007 -0.3753967843 0 -1.1263809602 2.767486389 0.2397343675 0 -4.2338831391 -1.9865263845 -1.0872147441 0 -1.8469917709 3.9615011434 0.8287330246 0 2.2624360923 -0.8970743994 -2.0138789946 0 3.7543616732 -0.0575135688 -2.4209540907 0 3.8212509262 -1.722471787 -1.811077557 0 3.1746557323 1.8626890614 -0.8343022297 0 2.7201638701 1.513163193 0.8473163018 0 1.6501554854 1.0463575484 -0.486286122 0 5.4397095339 -0.9965274438 0.0375332875 0 5.3792334984 0.6530781061 -0.5986717637 0 5.0084372931 0.3529795166 1.1064025395 0 0.8394732533 -1.4849717761 -0.5163756806 0 0.7155439174 -2.6171116082 0.8437884177 0 -4.8080681086 -0.4574866818 0.3503584053 0 -3.966560957 0.1652745518 -1.0824143248 0 -0.1527905688 2.6117429661 0.7147147797 0 -0.9772381382 2.8709530382 -0.8384242945 0 -5.1906643065 -1.9728625803 -1.617718686 0 -3.4351163302 -2.1615732083 -1.8100519166 0 -4.2469559789 -2.8091331604 -0.3689092483 0 -1.9941203386 3.8320211398 1.9029040495 0 -1.2559911171 4.8666755865 0.6641990889 0 -2.8226303879 4.0932409425 0.3560938735