Gaussian 16 GINC-DEPAZ15 APULGAR Optimization Thiometon CONF7 gas EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 65 65 386 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O2PS3)] C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 231.23176099999995 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6739,1.8445,.1164;3.332,.4705,-1.2133;-.4398,-1.3715,1.2564;-1.4811,-.0609,.3049;-2.9335,.2668,.9066;-1.8682,-.4372,-1.2019;1.1116,1.456,.0986;1.5686,.8814,-1.2284;3.3141,-1.0929,-.2837;2.7168,-2.2603,-1.0459;-3.0842,.5535,2.2911;-2.3504,-1.7422,-1.5111;1.3149,.7803,.9287;1.6121,2.4017,.3053;1.4242,1.6083,-2.0284;.9872,-.0007,-1.498;4.3626,-1.2828,-.0483;2.8,-.9499,.668;3.2411,-2.4287,-1.9855;2.7806,-3.171,-.4482;1.6615,-2.1,-1.264;-4.1491,.6753,2.4729;-2.5684,1.4775,2.5599;-2.6999,-.2606,2.9072;-3.3414,-1.9079,-1.087;-1.6702,-2.5118,-1.1433;-2.4123,-1.8023,-2.5947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911207/Gau-2420241.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911207/" chk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/gas/CONF7/opt-b3lyp- #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 Thiometon CONF7 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 32 32 32 31 16 16 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0779 1.8274 1.8107 1.8189 1.9255 1.6059 1.6005 1.4219 1.4252 1.5165 1.0895 1.0898 1.0905 1.0904 1.5168 1.0912 1.0911 1.0891 1.0912 1.0895 1.0872 1.0919 1.0908 1.0906 1.0909 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 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 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.6892 100.9382 117.3192 101.435 102.9524 116.2843 115.8447 100.4844 120.1208 120.0938 112.5493 107.8637 105.2093 112.0552 110.8787 107.9417 111.8473 106.6384 109.7393 110.4573 111.236 106.6935 114.1169 104.501 109.7443 110.6558 110.7059 106.7035 111.2809 110.1303 111.6427 108.385 108.4388 106.8029 106.8112 111.1141 111.2312 109.0733 109.5282 109.0333 111.2307 111.2112 106.6329 109.1635 109.1146 109.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 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 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 30.3435 158.1501 -98.139 75.8353 -48.2897 -163.3152 77.6345 -161.5134 -46.3151 71.0822 -167.9209 -53.8259 -79.4757 48.9967 174.8603 174.2827 44.887 -81.2724 -176.3128 64.8317 -56.8408 68.7569 -53.1494 -172.3812 -178.7753 62.6169 -55.6697 -56.9994 -175.6072 66.1061 63.6822 -54.9256 -173.2122 57.1671 177.384 -64.147 -60.3465 59.8703 178.3394 -178.4373 -58.2205 60.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 398 A 386 A 608 398 1279.9693248770 27 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= 386 RedAO= T EigKep= 1.63D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 14 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00457 0.00536 0.00570 0.00881 0.00897 0.01333 0.01409 0.01516 0.03325 0.04844 0.05121 0.05236 0.05586 0.05676 0.05708 0.05870 0.06355 0.10243 0.10247 0.10700 0.10722 0.11283 0.11586 0.11702 0.12332 0.12942 0.13835 0.13941 0.13999 0.14294 0.15544 0.15647 0.15994 0.15996 0.16000 0.16014 0.16048 0.16103 0.16312 0.20275 0.20918 0.21584 0.22178 0.23288 0.23615 0.24408 0.24858 0.25273 0.25579 0.27106 0.30629 0.31125 0.33707 0.34484 0.34593 0.34675 0.34691 0.34714 0.34722 0.34769 0.34787 0.34836 0.34887 0.34966 0.35048 0.35111 0.35156 0.35405 0.38626 0.41886 0.42217 0.43251 0.48694 0.49973 -3.38241247e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.99331 3.50338 3.46484 3.48190 3.68492 3.06251 3.04778 2.72695 2.73228 2.88204 2.05862 2.06167 2.06209 2.05999 2.88361 2.06468 2.06353 2.06420 2.06885 2.06300 2.05656 2.06523 2.06323 2.06336 2.06428 2.05617 1.74670 1.75662 2.04935 1.78731 1.78944 2.02453 2.02405 1.74512 2.12032 2.10679 1.96762 1.87471 1.82411 1.95646 1.94217 1.89211 1.95828 1.85418 1.90532 1.93068 1.94082 1.87053 1.99860 1.81269 1.90252 1.93636 1.93308 1.87330 1.93978 1.91740 1.94384 1.89618 1.89794 1.86665 1.84605 1.92583 1.92643 1.91855 1.92672 1.91919 1.92154 1.92645 1.84507 1.92409 1.92172 1.92361 0.59348 2.83265 -1.64684 1.29015 -0.87368 -2.88132 1.35357 -2.81779 -0.80604 1.22240 -2.94645 -0.95373 -1.44357 0.81117 3.00139 -3.08126 0.94579 -1.24477 -3.11097 1.09805 -1.02676 1.13792 -0.99021 -3.07015 -3.05694 1.15909 -0.91730 -0.93892 -3.00608 1.20072 1.18329 -0.88387 -2.96026 0.98732 3.08643 -1.13186 -1.05745 1.04166 3.10656 -3.13599 -1.03689 1.02802 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00026 -0.00027 -0.00028 -0.00006 -0.00004 -0.00003 0.00015 0.00020 0.00020 0.00011 0.00014 0.00015 -0.00003 -0.00004 -0.00002 0.00007 0.00007 0.00007 0.00010 0.00010 0.00010 -0.00004 -0.00005 -0.00004 -0.00014 -0.00020 -0.00019 -0.00016 -0.00022 -0.00021 -0.00015 -0.00021 -0.00020 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 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 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00014 -0.00017 -0.00015 -0.00002 -0.00003 -0.00004 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00002 0.00003 0.00002 0.00006 0.00006 0.00006 -0.00008 -0.00008 -0.00008 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00004 0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00025 -0.00026 -0.00026 -0.00020 -0.00020 -0.00019 0.00014 0.00017 0.00016 0.00023 0.00024 0.00025 0.00008 0.00006 0.00008 0.00009 0.00010 0.00009 0.00016 0.00016 0.00016 -0.00012 -0.00013 -0.00013 -0.00013 -0.00017 -0.00018 -0.00013 -0.00018 -0.00018 -0.00011 -0.00015 -0.00016 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 3.99333 3.50340 3.46486 3.48192 3.68492 3.06249 3.04774 2.72698 2.73233 2.88201 2.05863 2.06167 2.06209 2.05999 2.88360 2.06467 2.06353 2.06420 2.06886 2.06301 2.05656 2.06523 2.06322 2.06335 2.06428 2.05617 1.74672 1.75655 2.04933 1.78731 1.78945 2.02454 2.02406 1.74511 2.12032 2.10679 1.96761 1.87470 1.82409 1.95647 1.94219 1.89210 1.95829 1.85420 1.90528 1.93069 1.94082 1.87052 1.99858 1.81272 1.90250 1.93637 1.93309 1.87329 1.93979 1.91742 1.94385 1.89617 1.89790 1.86665 1.84604 1.92580 1.92642 1.91856 1.92673 1.91921 1.92153 1.92643 1.84505 1.92411 1.92173 1.92363 0.59322 2.83240 -1.64710 1.28995 -0.87388 -2.88151 1.35370 -2.81762 -0.80589 1.22263 -2.94621 -0.95348 -1.44349 0.81123 3.00147 -3.08117 0.94589 -1.24468 -3.11082 1.09821 -1.02660 1.13779 -0.99034 -3.07028 -3.05707 1.15892 -0.91748 -0.93906 -3.00625 1.20054 1.18318 -0.88402 -2.96042 0.98730 3.08642 -1.13185 -1.05750 1.04162 3.10653 -3.13604 -1.03693 1.02798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001727 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.917667e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1132 1.8539 1.8335 1.8425 1.95 1.6206 1.6128 1.443 1.4459 1.5251 1.0894 1.091 1.0912 1.0901 1.5259 1.0926 1.092 1.0923 1.0948 1.0917 1.0883 1.0929 1.0918 1.0919 1.0924 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 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 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.0785 100.6467 117.4191 102.4052 102.5275 115.9973 115.9696 99.9879 121.4855 120.7104 112.7365 107.4127 104.514 112.0967 111.2779 108.4099 112.2014 106.2365 109.1668 110.6199 111.2008 107.1733 114.5113 103.8595 109.0063 110.9455 110.7574 107.3322 111.1411 109.8588 111.3737 108.6429 108.7437 106.9514 105.7711 110.3417 110.3761 109.925 110.3931 109.9615 110.0964 110.3777 105.7148 110.242 110.1066 110.2148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 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 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 34.0037 162.2991 -94.3572 73.9203 -50.0581 -165.0874 77.5538 -161.4474 -46.1828 70.0383 -168.8193 -54.6445 -82.7105 46.4764 171.9672 -176.5432 54.1898 -71.3199 -178.2456 62.9134 -58.8289 65.1978 -56.7346 -175.9068 -175.1499 66.4108 -52.5576 -53.7962 -172.2355 68.7961 67.7974 -50.6418 -169.6102 56.5695 176.8393 -64.8505 -60.5873 59.6826 177.9928 -179.6791 -59.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0304294079 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6739,1.8445,.1164;3.332,.4705,-1.2133;-.4398,-1.3715,1.2564;-1.4811,-.0608,.3049;-2.9335,.2668,.9066;-1.8682,-.4372,-1.2019;1.1116,1.456,.0986;1.5686,.8814,-1.2284;3.3141,-1.0929,-.2837;2.7168,-2.2603,-1.0459;-3.0842,.5535,2.2911;-2.3504,-1.7422,-1.5112;1.3149,.7803,.9287;1.6121,2.4017,.3053;1.4242,1.6083,-2.0284;.9872,-.0007,-1.498;4.3626,-1.2828,-.0483;2.8,-.9499,.668;3.2411,-2.4287,-1.9855;2.7806,-3.171,-.4482;1.6615,-2.1,-1.264;-4.1491,.6753,2.4729;-2.5684,1.4775,2.5599;-2.6999,-.2606,2.9072;-3.3414,-1.9079,-1.087;-1.6702,-2.5118,-1.1433;-2.4123,-1.8023,-2.5947; 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0.8446044 0.3382687 0.3027002 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 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= 386 RedAO= T EigKep= 1.72D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 -7.07051233e-01 2.92924280e-01 -7.15469474e-02 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 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002795764 0.012491705 -0.000162020 0.008667342 0.004928968 -0.004274212 0.007516877 -0.009736996 0.007131614 0.001467755 0.002449888 -0.001773873 -0.007003040 -0.001574854 -0.004963453 0.001057881 0.003901175 -0.004391933 0.004674884 0.000369492 0.002694821 -0.004345953 -0.000236618 -0.003103151 0.001175216 -0.003350333 0.004723009 -0.001875509 -0.003512757 -0.001288649 -0.004155472 0.002812096 0.012849213 -0.004963906 -0.010914595 -0.005618220 0.000155165 -0.000073143 0.000059710 -0.000113494 0.001305080 0.000075082 0.000437822 0.000681783 -0.000574035 -0.000197462 -0.000396028 0.000231709 0.001335547 0.000255997 -0.000097304 -0.000779975 0.000643633 0.000695099 0.001164382 -0.000114068 -0.001926904 0.000147855 -0.002098146 0.001461619 -0.001674148 0.000474820 -0.000180000 -0.001483790 -0.000098509 -0.000870952 0.001027053 0.001314055 -0.000919361 0.000429545 -0.001704601 -0.000170366 -0.001557683 0.001234031 0.001399573 0.001461875 -0.000104582 0.000465170 0.000226995 0.001052509 -0.001472185 0.012849213 0.003726901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1924.35226280742 -1924.35226377261 -0.000000965192 -1924.35226377472 -0.000000002115 -1924.35226378263 -0.000000007910 -1924.35226378327 -0.000000000635 -1924.35226378330 -0.000000000030 -1924.35226378322 0.000000000075 -1924.35226378 7 1.920465739061e+03 -7.099557119599e+03 1.984482559650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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) PT27371.100S 2024-01-15T15:24:28.000 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.437830 0.250746 -0.044924 -0.730530 -0.062668 -0.035453 -0.557633 -0.379100 -0.305717 -0.608905 -0.317173 -0.298198 0.213740 0.206593 0.196308 0.194423 0.176376 0.183829 0.154100 0.141198 0.152933 0.163359 0.171336 0.184682 0.169340 0.184146 0.159363 -0.00000 -88.86762 -88.83843 -88.81777 -77.19755 -19.17117 -19.16885 -10.24063 -10.23940 -10.21843 -10.20624 -10.19821 -10.16307 -7.95422 -7.92446 -7.90567 -6.68012 -5.91779 -5.91446 -5.90815 -5.88844 -5.88474 -5.87810 -5.86998 -5.86241 -5.86220 -4.84242 -4.84144 -4.84030 -1.09206 -1.05138 -0.83651 -0.80071 -0.77170 -0.73199 -0.71667 -0.71516 -0.67408 -0.63153 -0.58041 -0.57441 -0.53272 -0.50665 -0.48880 -0.48653 -0.47348 -0.46219 -0.46029 -0.45122 -0.42978 -0.42224 -0.41311 -0.39301 -0.38728 -0.37932 -0.36660 -0.36040 -0.35231 -0.33647 -0.33374 -0.31912 -0.30697 -0.27620 -0.25728 -0.25080 -0.22780 -0.03101 -0.00592 0.00161 0.00308 0.00812 0.01287 0.01819 0.02432 0.02812 0.03197 0.03336 0.04224 0.04695 0.05225 0.05558 0.05902 0.06269 0.06445 0.07197 0.07692 0.08157 0.08213 0.08649 0.08851 0.09129 0.09296 0.10536 0.10634 0.10872 0.11092 0.11587 0.12023 0.12165 0.12765 0.13172 0.13891 0.14243 0.14550 0.14654 0.15471 0.15846 0.16379 0.16780 0.17211 0.17561 0.17706 0.18109 0.18927 0.19785 0.20114 0.20709 0.20978 0.21106 0.21924 0.22177 0.23056 0.23338 0.23803 0.24112 0.24653 0.25431 0.25704 0.27193 0.27842 0.28954 0.29324 0.29428 0.30514 0.30640 0.31474 0.31574 0.32529 0.32810 0.33784 0.34176 0.34753 0.35342 0.35924 0.36062 0.36462 0.37029 0.37358 0.37525 0.38758 0.40065 0.41244 0.41919 0.43148 0.44652 0.44987 0.45611 0.46681 0.47526 0.48787 0.50445 0.50850 0.52511 0.53077 0.54712 0.55198 0.56723 0.58690 0.59681 0.60760 0.61599 0.62394 0.63188 0.64256 0.64849 0.65520 0.66065 0.66881 0.68086 0.68592 0.69216 0.70333 0.70458 0.71448 0.72021 0.73018 0.74807 0.75883 0.76705 0.77584 0.80118 0.80617 0.81538 0.82280 0.85022 0.85695 0.86117 0.87151 0.87350 0.87508 0.88893 0.91097 0.91735 0.93089 0.94036 0.94711 0.96753 0.98172 0.99848 1.00313 1.01807 1.02753 1.04766 1.06115 1.06242 1.08869 1.09867 1.10828 1.12991 1.14197 1.14930 1.18486 1.19212 1.21056 1.23047 1.24519 1.26994 1.28736 1.32252 1.35794 1.38132 1.40418 1.42730 1.43155 1.47475 1.47993 1.52525 1.52964 1.54135 1.54737 1.55865 1.56083 1.56721 1.56931 1.57736 1.59008 1.59929 1.60732 1.61774 1.63221 1.63596 1.64259 1.65366 1.66277 1.66715 1.67835 1.69070 1.69317 1.70172 1.71053 1.72870 1.73179 1.74157 1.75067 1.78374 1.79752 1.81020 1.83427 1.84354 1.85105 1.86894 1.87910 1.89764 1.93389 1.94191 1.95458 1.98426 1.99803 2.00402 2.03149 2.04529 2.06044 2.10511 2.10817 2.11183 2.11679 2.13711 2.16030 2.17215 2.17685 2.18963 2.25111 2.30089 2.32119 2.35163 2.41436 2.43166 2.46566 2.47418 2.47519 2.48443 2.49057 2.50137 2.51107 2.52686 2.54217 2.55624 2.56401 2.57399 2.58906 2.59090 2.60163 2.60787 2.62340 2.63403 2.67071 2.69331 2.72032 2.75902 2.77135 2.77692 2.77901 2.80207 2.82398 2.86965 2.88763 2.89156 2.96207 2.97340 3.00774 3.03766 3.08334 3.08850 3.10717 3.12936 3.16707 3.24683 3.30170 3.32503 3.39579 3.72017 3.76540 3.76650 3.77434 3.77690 3.79605 3.79884 3.81077 3.82844 3.97927 4.01386 4.09498 4.16529 5.00367 5.03926 5.05527 5.09048 5.45178 5.47779 7.15124 7.90939 7.94814 7.96416 13.94395 13.94794 13.97640 17.32587 17.35574 17.37059 17.40695 17.43398 17.46034 17.46659 17.48506 17.50595 23.82427 23.83470 23.86955 23.89089 23.89513 23.96882 49.86907 49.87427 163.27672 189.09229 189.12277 189.15575 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.458371 0.234716 -0.030554 -0.766255 -0.085892 -0.048585 -0.537756 -0.378408 -0.299418 -0.613216 -0.306895 -0.290878 0.213789 0.204151 0.193138 0.195911 0.175157 0.184738 0.153311 0.142290 0.161796 0.164421 0.171504 0.185875 0.171786 0.185552 0.161350 -0.00000 -8.74937521e-01 3.07534525e-01 2.23639306e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2239 0.7817 0.0568 2.3579 -102.0108 -100.9507 -105.0919 1.6413 -0.3270 5.0054 0.6736 1.7338 -2.4074 1.6413 -0.3270 5.0054 -93.7007 4.5240 12.6328 -7.2175 16.7511 -27.2961 -8.9333 7.2023 13.6317 -17.6581 -3405.1338 -1164.3312 -693.6578 101.0889 -0.8246 -29.8611 24.2806 -16.5574 24.7765 -772.6791 -674.2932 -296.8815 10.4971 -13.7623 -10.5121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1924.3522638 6.794E-9 4.495E-6 0.4319904,0.1915629,-0.6235533,0.0576193,-0.0819725,4.1998548 C01 [X(C6H15O2P1S3)] -0.8660023 -0.2568352 0.2113502 -0.000002443 -0.000001487 0.000002733 0.000005840 0.000000319 -0.000001217 -0.000003254 0.000004145 -0.000005018 -0.000007019 -0.000001903 -0.000004105 0.000010073 -0.000004485 -0.000008417 0.000009488 0.000008149 0.000008547 0.000006773 -0.000003640 -0.000007711 -0.000003737 0.000001589 0.000011241 -0.000002819 -0.000000699 -0.000002143 0.000005590 0.000004373 0.000007728 -0.000004044 0.000005775 0.000009678 -0.000009302 -0.000014868 -0.000005500 -0.000001003 0.000000579 0.000003690 0.000000162 0.000000835 0.000003166 -0.000000009 -0.000000181 0.000000040 0.000001457 -0.000002010 -0.000001117 -0.000001854 -0.000002182 0.000003799 -0.000000226 0.000000557 0.000003382 -0.000001182 -0.000001085 -0.000001717 -0.000000663 -0.000001953 0.000000097 -0.000001876 -0.000000637 -0.000002730 -0.000001187 -0.000000596 -0.000003231 -0.000001773 0.000000242 -0.000003352 -0.000001043 -0.000000879 -0.000003379 0.000001194 0.000002950 -0.000001761 0.000001867 0.000003378 -0.000001450 0.000000992 0.000003713 -0.000001254 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6353,1.9059,.1306;3.3789,.4485,-1.2703;-.3258,-1.3233,1.3713;-1.3941,-.0546,.346;-2.8971,.2117,.8905;-1.7186,-.4734,-1.1773;1.1817,1.5447,.0607;1.6099,.9306,-1.268;3.3061,-1.1179,-.3028;2.6274,-2.2777,-1.026;-3.16,.4568,2.288;-2.3374,-1.7452,-1.4776;1.4185,.8991,.9057;1.6592,2.5122,.2219;1.4885,1.6492,-2.0803;1.0015,.0604,-1.5145;4.3542,-1.3465,-.0956;2.8203,-.9219,.6553;3.1122,-2.4829,-1.9831;2.6759,-3.1804,-.4085;1.5706,-2.071,-1.2053;-4.2394,.5684,2.3708;-2.6647,1.3754,2.6124;-2.817,-.385,2.8928;-3.3477,-1.7776,-1.0648;-1.7379,-2.5646,-1.0744;-2.3748,-1.8057,-2.5634; Gaussian 16 GINC-DEPAZ15 APULGAR Optimization Thiometon CONF7 gas EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6353,1.9059,.1306;3.3789,.4485,-1.2703;-.3258,-1.3233,1.3713;-1.3941,-.0546,.346;-2.8971,.2117,.8905;-1.7186,-.4734,-1.1773;1.1817,1.5447,.0607;1.6099,.9306,-1.268;3.3061,-1.1179,-.3028;2.6275,-2.2777,-1.026;-3.16,.4568,2.288;-2.3374,-1.7452,-1.4776;1.4185,.8991,.9057;1.6592,2.5122,.2219;1.4885,1.6492,-2.0803;1.0015,.0604,-1.5145;4.3542,-1.3465,-.0956;2.8203,-.9219,.6553;3.1122,-2.4829,-1.9831;2.6759,-3.1804,-.4085;1.5706,-2.071,-1.2053;-4.2394,.5684,2.3708;-2.6647,1.3754,2.6124;-2.817,-.385,2.8928;-3.3477,-1.7776,-1.0648;-1.7379,-2.5646,-1.0744;-2.3748,-1.8057,-2.5634; Optimization Thiometon CONF7 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 32 32 32 31 16 16 12 12 12 12 12 12 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/gas/CONF7/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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1132 1.8539 1.8335 1.8425 1.95 1.6206 1.6128 1.443 1.4459 1.5251 1.0894 1.091 1.0912 1.0901 1.5259 1.0926 1.092 1.0923 1.0948 1.0917 1.0883 1.0929 1.0918 1.0919 1.0924 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 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 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.0785 100.6467 117.4191 102.4052 102.5275 115.9973 115.9696 99.9879 121.4855 120.7104 112.7365 107.4127 104.514 112.0967 111.2779 108.4099 112.2014 106.2365 109.1668 110.6199 111.2008 107.1733 114.5113 103.8595 109.0063 110.9455 110.7574 107.3322 111.1411 109.8588 111.3737 108.6429 108.7437 106.9514 105.7711 110.3417 110.3761 109.925 110.3931 109.9615 110.0964 110.3777 105.7148 110.242 110.1066 110.2148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 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 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 34.0037 162.2991 -94.3572 73.9203 -50.0581 -165.0874 77.5538 -161.4474 -46.1828 70.0383 -168.8193 -54.6445 -82.7105 46.4764 171.9672 -176.5432 54.1898 -71.3199 -178.2456 62.9134 -58.8289 65.1978 -56.7346 -175.9068 -175.1499 66.4108 -52.5576 -53.7962 -172.2355 68.7961 67.7974 -50.6418 -169.6102 56.5695 176.8393 -64.8505 -60.5873 59.6826 177.9928 -179.6791 -59.4092 58.901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00219 0.00231 0.00234 0.00492 0.00536 0.00598 0.00827 0.00928 0.01514 0.03993 0.04231 0.04333 0.04429 0.04509 0.04614 0.05089 0.06775 0.08475 0.08484 0.08543 0.08565 0.08959 0.09028 0.09253 0.10846 0.11198 0.11231 0.11626 0.11956 0.12235 0.12831 0.13245 0.13524 0.13996 0.14348 0.14647 0.15783 0.16506 0.16664 0.16954 0.17310 0.17581 0.18436 0.18675 0.18766 0.18861 0.18983 0.19951 0.22345 0.23471 0.26838 0.29321 0.29702 0.30275 0.32311 0.32984 0.33047 0.33313 0.33348 0.33445 0.33535 0.33775 0.33929 0.34018 0.34117 0.34139 0.34282 0.34408 0.34867 0.35177 0.35354 0.37586 0.38297 0.44582 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00082050 0.00000023 0.00000018 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 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 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 3.99331 3.50338 3.46484 3.48190 3.68492 3.06251 3.04778 2.72695 2.73228 2.88204 2.05862 2.06167 2.06209 2.05999 2.88361 2.06468 2.06353 2.06420 2.06885 2.06300 2.05656 2.06523 2.06323 2.06336 2.06428 2.05617 1.74670 1.75662 2.04935 1.78731 1.78944 2.02453 2.02405 1.74512 2.12032 2.10679 1.96762 1.87471 1.82411 1.95646 1.94217 1.89211 1.95828 1.85418 1.90532 1.93068 1.94082 1.87053 1.99860 1.81269 1.90252 1.93636 1.93308 1.87330 1.93978 1.91740 1.94384 1.89618 1.89794 1.86665 1.84605 1.92583 1.92643 1.91855 1.92672 1.91919 1.92154 1.92645 1.84507 1.92409 1.92172 1.92361 0.59348 2.83265 -1.64684 1.29015 -0.87368 -2.88132 1.35357 -2.81779 -0.80604 1.22240 -2.94645 -0.95373 -1.44357 0.81117 3.00139 -3.08126 0.94579 -1.24477 -3.11097 1.09805 -1.02676 1.13792 -0.99021 -3.07015 -3.05694 1.15909 -0.91730 -0.93892 -3.00608 1.20072 1.18329 -0.88387 -2.96026 0.98732 3.08643 -1.13186 -1.05745 1.04166 3.10656 -3.13599 -1.03689 1.02802 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00007 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 -0.00000 -0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00000 -0.00002 0.00006 -0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00000 0.00004 -0.00001 -0.00005 -0.00003 0.00003 0.00002 0.00003 -0.00044 -0.00044 -0.00046 -0.00019 -0.00022 -0.00020 0.00018 0.00020 0.00020 0.00029 0.00031 0.00031 0.00049 0.00048 0.00047 0.00022 0.00022 0.00023 0.00055 0.00055 0.00054 -0.00062 -0.00062 -0.00062 -0.00022 -0.00027 -0.00027 -0.00021 -0.00025 -0.00026 -0.00018 -0.00022 -0.00023 0.00005 0.00006 0.00009 -0.00000 0.00001 0.00004 0.00001 0.00002 0.00005 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00007 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00002 -0.00000 -0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00000 -0.00002 0.00006 -0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00000 0.00004 -0.00001 -0.00005 -0.00003 0.00003 0.00002 0.00003 -0.00044 -0.00044 -0.00046 -0.00019 -0.00022 -0.00020 0.00018 0.00020 0.00020 0.00029 0.00031 0.00031 0.00049 0.00048 0.00047 0.00022 0.00022 0.00023 0.00055 0.00055 0.00054 -0.00062 -0.00062 -0.00062 -0.00022 -0.00027 -0.00027 -0.00021 -0.00025 -0.00026 -0.00018 -0.00022 -0.00023 0.00005 0.00006 0.00009 -0.00000 0.00001 0.00004 0.00001 0.00002 0.00005 3.99331 3.50340 3.46486 3.48191 3.68490 3.06248 3.04774 2.72698 2.73234 2.88201 2.05863 2.06167 2.06209 2.06000 2.88360 2.06468 2.06353 2.06421 2.06886 2.06301 2.05656 2.06523 2.06323 2.06335 2.06428 2.05617 1.74675 1.75654 2.04933 1.78732 1.78946 2.02454 2.02406 1.74509 2.12036 2.10679 1.96762 1.87470 1.82407 1.95648 1.94218 1.89211 1.95828 1.85421 1.90528 1.93069 1.94083 1.87053 1.99858 1.81275 1.90249 1.93636 1.93310 1.87328 1.93979 1.91742 1.94386 1.89617 1.89789 1.86666 1.84605 1.92579 1.92642 1.91857 1.92672 1.91923 1.92154 1.92641 1.84504 1.92412 1.92174 1.92364 0.59303 2.83222 -1.64730 1.28996 -0.87390 -2.88152 1.35374 -2.81759 -0.80585 1.22269 -2.94614 -0.95342 -1.44308 0.81165 3.00186 -3.08104 0.94601 -1.24454 -3.11042 1.09860 -1.02622 1.13730 -0.99083 -3.07077 -3.05717 1.15882 -0.91758 -0.93913 -3.00633 1.20046 1.18311 -0.88409 -2.96049 0.98738 3.08649 -1.13176 -1.05745 1.04166 3.10660 -3.13598 -1.03687 1.02807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003772 0.000820 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.554239e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1270.2872595722 27 27 27 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 -0.0307024677 0.000000 4.494524 0.000000 3.473175 4.882857 0.000000 2.113169 5.064306 1.949974 0.000000 2.926302 6.641797 3.033008 1.620610 0.000000 2.923211 5.181025 3.026197 1.612814 2.476732 0.000000 1.853907 2.793023 3.495045 3.045259 4.370557 3.743920 0.000000 2.819307 1.833512 3.974108 3.549639 5.048708 3.613675 1.525112 0.000000 4.986572 1.842544 4.004404 4.862429 6.455310 5.140717 3.425557 2.829318 0.000000 5.430053 2.838377 3.921674 4.795546 6.355338 4.708067 4.228624 3.374481 1.525940 0.000000 3.623290 7.444418 3.470177 2.674243 1.443042 3.866775 4.999456 5.968455 7.141603 7.207975 0.000000 4.337479 6.126285 3.512982 2.659604 3.122613 1.445863 5.057023 4.773409 5.798434 5.013653 4.439140 0.000000 2.415048 2.963333 2.863270 3.022135 4.369985 4.007962 1.089377 2.182353 3.015295 3.909599 4.803000 5.174824 0.000000 2.375082 3.072970 4.469089 3.990826 5.147763 4.720340 1.090986 2.173438 4.020646 5.043610 5.631904 6.081702 1.768524 0.000000 3.076438 2.381457 4.903132 4.135061 5.488636 3.950439 2.165382 1.091212 3.757595 4.222389 6.489397 5.149975 3.079508 2.464580 0.000000 2.965001 2.421263 3.464692 3.035337 4.583185 2.792359 2.171808 1.090100 2.857896 2.889433 5.651033 3.795978 2.595088 3.075597 1.755423 0.000000 5.960249 2.356514 4.904515 5.908194 7.482060 6.229807 4.295117 3.753785 1.092581 2.171225 8.086819 6.844374 3.829348 4.717392 4.596208 3.902965 0.000000 4.495865 2.428555 3.251373 4.313793 5.833398 4.915335 3.020308 2.931868 1.091971 2.168409 6.350624 5.641649 2.311671 3.650905 3.983348 2.996772 1.759827 0.000000 6.145979 3.028568 4.941328 5.623894 7.185406 5.293726 4.911737 3.797405 2.173479 1.092328 8.137899 5.522458 4.759392 5.650188 4.440670 3.338113 2.529114 3.079450 0.000000 6.093026 3.795499 3.953042 5.186979 6.652193 5.218221 4.977833 4.333084 2.159181 1.094791 7.386363 5.323091 4.466606 5.816971 5.246826 3.811746 2.505507 2.500660 1.776602 0.000000 4.739821 3.101946 3.285422 3.906601 5.437171 3.656691 3.850539 3.002531 2.175898 1.091695 6.400889 3.930947 3.646997 4.801099 3.822530 2.227594 3.082929 2.518659 1.775206 1.757071 0.000000 4.449352 8.444575 4.460257 3.547365 2.029881 4.475426 5.973088 6.898346 8.180828 8.172630 1.088287 4.876584 5.853823 6.571899 7.334102 6.543725 9.143271 7.416385 9.072659 8.342604 7.315081 0.000000 3.249417 7.242877 3.780727 2.965774 2.091214 4.321483 4.618872 5.790297 7.096828 7.388465 1.092874 5.154955 4.451023 5.069758 6.272515 5.674570 8.000400 6.260394 8.329315 7.642178 6.662536 1.785885 0.000000 4.199713 7.511030 3.066178 2.935989 2.090829 4.216639 5.266292 6.216202 6.945587 6.970009 1.091812 4.602211 4.851476 5.963577 6.885233 5.848336 7.828207 6.088812 7.958080 6.991744 6.235964 1.790113 1.789169 0.000000 4.728005 7.088383 3.908093 2.962383 2.825533 2.089884 5.728841 5.652799 6.729646 5.996136 4.033572 1.091881 5.810673 6.717720 6.013545 4.742965 7.774553 6.460229 6.562843 6.219468 4.929009 4.254720 4.891827 4.228864 0.000000 4.759442 5.941254 3.084851 2.904408 3.593335 2.093735 5.166998 4.843736 5.303705 4.374998 4.738902 1.092373 5.087247 6.244557 5.401539 3.819426 6.289237 5.144577 4.935159 4.505981 3.347631 5.286064 5.474912 4.653295 1.791877 0.000000 4.904983 6.313386 4.462415 3.534463 4.033823 2.031415 5.546105 5.004365 6.152662 5.254397 5.410335 1.088081 5.808538 6.532667 5.205237 3.997714 7.181902 6.174908 5.559012 5.660621 4.181021 5.784401 6.082085 5.655363 1.786883 1.788465 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7784,-1.9106,.3397;3.5393,-.6678,.2199;-.7131,1.081,-1.4235;-1.4689,.067,.0607;-3.078,-.1254,.0432;-1.2804,.7134,1.5262;.9851,-1.7175,-.1988;1.8366,-.9758,.8263;3.2452,.756,-.912;2.8843,2.0606,-.2077;-3.7759,-.5279,-1.154;-1.711,2.0668,1.7973;.9776,-1.2153,-1.1655;1.3401,-2.7388,-.3438;1.9396,-1.5653,1.7389;1.3792,-.0267,1.1062;4.186,.8545,-1.4586;2.4754,.4814,-1.6362;3.6532,2.3442,.5145;2.7819,2.8646,-.9437;1.9275,1.9809,.3118;-4.8313,-.5465,-.889;-3.4525,-1.5243,-1.4654;-3.5979,.1897,-1.9573;-2.7968,2.1398,1.7086;-1.2278,2.7646,1.1096;-1.4045,2.2742,2.8204; 0.8446044 0.3382687 0.3027002 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= 386 RedAO= T EigKep= 1.72D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35226378329 -1924.35226378 1 1.920465739840e+03 -7.099557115112e+03 1.984482554384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2821185313. 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= 74691 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.48D-14 1.19D-09 XBig12= 1.64D+02 3.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.48D-14 1.19D-09 XBig12= 2.98D+01 7.88D-01. 81 vectors produced by pass 2 Test12= 2.48D-14 1.19D-09 XBig12= 4.63D-01 9.24D-02. 81 vectors produced by pass 3 Test12= 2.48D-14 1.19D-09 XBig12= 1.48D-03 3.95D-03. 81 vectors produced by pass 4 Test12= 2.48D-14 1.19D-09 XBig12= 6.23D-06 2.27D-04. 66 vectors produced by pass 5 Test12= 2.48D-14 1.19D-09 XBig12= 8.34D-09 1.11D-05. 19 vectors produced by pass 6 Test12= 2.48D-14 1.19D-09 XBig12= 9.84D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.19D-09 XBig12= 1.20D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.877 1.421 166.209 -1.494 -7.881 142.645 251.478 5.534 259.323 -15.496 -31.522 237.318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15065.700S 2024-01-15T15:35:02.000 -88.86762 -88.83843 -88.81777 -77.19755 -19.17117 -19.16885 -10.24062 -10.23940 -10.21843 -10.20624 -10.19821 -10.16307 -7.95422 -7.92446 -7.90567 -6.68012 -5.91779 -5.91446 -5.90815 -5.88844 -5.88474 -5.87810 -5.86998 -5.86241 -5.86220 -4.84242 -4.84144 -4.84030 -1.09206 -1.05138 -0.83651 -0.80071 -0.77170 -0.73199 -0.71667 -0.71516 -0.67408 -0.63153 -0.58041 -0.57441 -0.53272 -0.50665 -0.48880 -0.48653 -0.47348 -0.46219 -0.46029 -0.45122 -0.42978 -0.42224 -0.41311 -0.39301 -0.38728 -0.37932 -0.36660 -0.36040 -0.35231 -0.33647 -0.33374 -0.31912 -0.30697 -0.27620 -0.25728 -0.25080 -0.22780 -0.03101 -0.00592 0.00161 0.00308 0.00812 0.01287 0.01819 0.02432 0.02812 0.03197 0.03336 0.04224 0.04695 0.05225 0.05558 0.05902 0.06269 0.06445 0.07197 0.07692 0.08157 0.08213 0.08649 0.08851 0.09129 0.09296 0.10536 0.10634 0.10872 0.11092 0.11587 0.12023 0.12165 0.12765 0.13172 0.13891 0.14243 0.14550 0.14654 0.15471 0.15846 0.16379 0.16780 0.17211 0.17561 0.17706 0.18109 0.18927 0.19785 0.20114 0.20709 0.20978 0.21106 0.21924 0.22177 0.23056 0.23338 0.23803 0.24112 0.24653 0.25431 0.25704 0.27193 0.27842 0.28954 0.29324 0.29428 0.30514 0.30640 0.31474 0.31574 0.32529 0.32810 0.33784 0.34176 0.34753 0.35342 0.35924 0.36062 0.36462 0.37029 0.37358 0.37525 0.38758 0.40065 0.41244 0.41919 0.43148 0.44652 0.44987 0.45611 0.46681 0.47526 0.48787 0.50445 0.50850 0.52511 0.53077 0.54712 0.55198 0.56723 0.58690 0.59681 0.60760 0.61599 0.62394 0.63188 0.64256 0.64849 0.65520 0.66065 0.66881 0.68086 0.68592 0.69216 0.70333 0.70458 0.71448 0.72021 0.73018 0.74807 0.75883 0.76705 0.77584 0.80118 0.80617 0.81538 0.82280 0.85022 0.85695 0.86117 0.87151 0.87350 0.87508 0.88893 0.91097 0.91735 0.93089 0.94036 0.94711 0.96753 0.98172 0.99848 1.00313 1.01807 1.02753 1.04766 1.06115 1.06242 1.08869 1.09867 1.10828 1.12991 1.14197 1.14930 1.18486 1.19212 1.21056 1.23047 1.24519 1.26994 1.28736 1.32252 1.35794 1.38132 1.40418 1.42730 1.43155 1.47475 1.47993 1.52525 1.52964 1.54135 1.54737 1.55865 1.56083 1.56721 1.56931 1.57736 1.59008 1.59929 1.60732 1.61774 1.63221 1.63596 1.64259 1.65366 1.66277 1.66715 1.67835 1.69070 1.69317 1.70172 1.71053 1.72870 1.73179 1.74157 1.75067 1.78374 1.79752 1.81020 1.83427 1.84354 1.85105 1.86894 1.87910 1.89764 1.93389 1.94191 1.95458 1.98426 1.99803 2.00402 2.03149 2.04529 2.06044 2.10511 2.10817 2.11183 2.11679 2.13711 2.16030 2.17215 2.17685 2.18963 2.25111 2.30089 2.32119 2.35163 2.41436 2.43166 2.46566 2.47418 2.47519 2.48443 2.49057 2.50137 2.51107 2.52686 2.54217 2.55624 2.56401 2.57399 2.58906 2.59090 2.60163 2.60787 2.62340 2.63403 2.67071 2.69331 2.72032 2.75902 2.77135 2.77692 2.77901 2.80207 2.82398 2.86965 2.88763 2.89156 2.96207 2.97340 3.00774 3.03766 3.08334 3.08850 3.10717 3.12936 3.16707 3.24683 3.30170 3.32503 3.39579 3.72017 3.76540 3.76650 3.77434 3.77690 3.79605 3.79884 3.81077 3.82844 3.97927 4.01386 4.09498 4.16529 5.00367 5.03926 5.05527 5.09048 5.45178 5.47779 7.15124 7.90939 7.94814 7.96416 13.94395 13.94794 13.97640 17.32587 17.35574 17.37059 17.40695 17.43398 17.46034 17.46659 17.48506 17.50595 23.82427 23.83470 23.86955 23.89089 23.89513 23.96882 49.86907 49.87427 163.27672 189.09229 189.12277 189.15575 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.458371 0.234716 -0.030554 -0.766255 -0.085892 -0.048585 -0.537757 -0.378407 -0.299418 -0.613217 -0.306895 -0.290877 0.213790 0.204151 0.193138 0.195911 0.175157 0.184738 0.153311 0.142290 0.161796 0.164420 0.171504 0.185875 0.171786 0.185552 0.161350 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S P O O C C C C C C 0.458371 0.234716 -0.030554 -0.766255 -0.085892 -0.048585 -0.119816 0.010641 0.060477 -0.155819 0.214904 0.227810 -0.00000 -8.74938482e-01 3.07535545e-01 2.23630952e-02 1.87876653e+02 1.42112106e+00 1.66209493e+02 -1.49369667e+00 -7.88118925e+00 1.42645432e+02 -7.0793 -3.1637 -0.0030 0.0008 0.0016 3.0228 16.7374 39.5234 50.4508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2576 39.5151 50.4364 64.2616 74.7183 93.5658 114.8586 119.7510 130.0837 157.5353 184.9310 191.9685 226.7956 230.3373 243.4621 261.5773 283.4446 326.9066 352.1449 355.3392 379.1913 413.7618 501.3022 635.0087 640.0141 673.6965 718.0974 748.4733 777.3377 779.2552 789.9688 955.5313 981.1623 1028.6607 1030.9145 1055.2031 1065.2373 1075.5423 1163.7964 1167.8898 1174.8391 1188.8638 1190.8973 1247.8233 1279.8465 1308.3238 1317.5940 1326.2200 1415.7378 1460.4932 1467.6326 1469.1851 1472.6435 1474.4598 1488.3896 1490.1826 1491.1101 1499.0355 1499.6226 1500.7387 3025.0767 3031.7055 3034.1256 3048.7897 3067.5768 3074.5577 3086.7161 3088.6090 3107.7160 3110.7095 3111.1378 3114.1479 3134.3227 3143.1909 3144.8584 4.5753 4.6699 4.7856 2.8368 2.7234 2.0525 1.3983 1.4412 1.6080 3.3754 3.6487 3.4031 3.9692 1.6809 4.4982 3.1798 2.8059 6.0660 6.9015 3.7452 5.7082 6.5963 11.1580 4.5969 12.8410 5.5332 1.9225 1.8771 7.5859 1.4188 5.5570 1.5021 2.0281 4.6442 10.2222 9.0939 1.5198 1.6128 1.0821 1.2561 1.2581 1.3304 1.3230 1.1704 1.1880 1.2399 1.1358 1.2307 1.2112 1.0883 1.1318 1.0841 1.1261 1.0825 1.0457 1.0445 1.0465 1.0469 1.0447 1.0427 1.0376 1.0306 1.0300 1.0595 1.0591 1.0591 1.1003 1.1011 1.1072 1.1078 1.1054 1.1043 1.1080 1.1051 1.1051 0.0007 0.0043 0.0072 0.0069 0.0090 0.0106 0.0109 0.0122 0.0160 0.0494 0.0735 0.0739 0.1203 0.0525 0.1571 0.1282 0.1328 0.3819 0.5042 0.2786 0.4836 0.6653 1.6521 1.0921 3.0991 1.4796 0.5841 0.6196 2.7007 0.5076 2.0432 0.8081 1.1503 2.8954 6.4009 5.9658 1.0161 1.0992 0.8635 1.0094 1.0231 1.1079 1.1055 1.0738 1.1465 1.2504 1.1617 1.2754 1.4303 1.3678 1.4364 1.3787 1.4389 1.3866 1.3649 1.3665 1.3709 1.3861 1.3843 1.3837 5.5943 5.5809 5.5867 5.8022 5.8720 5.8989 6.1768 6.1885 6.3004 6.3158 6.3041 6.3096 6.4134 6.4329 6.4397 0.6274 0.1863 0.2302 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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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6353,1.9059,.1306;3.3789,.4485,-1.2703;-.3258,-1.3233,1.3713;-1.3941,-.0546,.346;-2.8971,.2117,.8905;-1.7186,-.4734,-1.1773;1.1817,1.5447,.0607;1.6099,.9306,-1.268;3.3061,-1.1179,-.3028;2.6275,-2.2777,-1.026;-3.16,.4568,2.288;-2.3374,-1.7452,-1.4776;1.4185,.8991,.9057;1.6592,2.5122,.2219;1.4885,1.6492,-2.0803;1.0015,.0604,-1.5145;4.3542,-1.3465,-.0956;2.8203,-.9219,.6553;3.1122,-2.4829,-1.9831;2.6759,-3.1804,-.4085;1.5706,-2.071,-1.2053;-4.2394,.5684,2.3708;-2.6647,1.3754,2.6124;-2.817,-.385,2.8928;-3.3477,-1.7776,-1.0648;-1.7379,-2.5646,-1.0744;-2.3748,-1.8057,-2.5634; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/gas/CONF7/opt-b3l #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 Thiometon CONF7 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 32 32 32 31 16 16 12 12 12 12 12 12 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 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 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 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 398 A 386 A 386 608 398 65 65 1270.2872595722 27 27 27 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 -0.0307024677 0.000000 4.494524 0.000000 3.473175 4.882857 0.000000 2.113169 5.064306 1.949974 0.000000 2.926302 6.641797 3.033008 1.620610 0.000000 2.923211 5.181025 3.026197 1.612814 2.476732 0.000000 1.853907 2.793023 3.495045 3.045259 4.370557 3.743920 0.000000 2.819307 1.833512 3.974108 3.549639 5.048708 3.613675 1.525112 0.000000 4.986572 1.842544 4.004404 4.862429 6.455310 5.140717 3.425557 2.829318 0.000000 5.430053 2.838377 3.921674 4.795546 6.355338 4.708067 4.228624 3.374481 1.525940 0.000000 3.623290 7.444418 3.470177 2.674243 1.443042 3.866775 4.999456 5.968455 7.141603 7.207975 0.000000 4.337479 6.126285 3.512982 2.659604 3.122613 1.445863 5.057023 4.773409 5.798434 5.013653 4.439140 0.000000 2.415048 2.963333 2.863270 3.022135 4.369985 4.007962 1.089377 2.182353 3.015295 3.909599 4.803000 5.174824 0.000000 2.375082 3.072970 4.469089 3.990826 5.147763 4.720340 1.090986 2.173438 4.020646 5.043610 5.631904 6.081702 1.768524 0.000000 3.076438 2.381457 4.903132 4.135061 5.488636 3.950439 2.165382 1.091212 3.757595 4.222389 6.489397 5.149975 3.079508 2.464580 0.000000 2.965001 2.421263 3.464692 3.035337 4.583185 2.792359 2.171808 1.090100 2.857896 2.889433 5.651033 3.795978 2.595088 3.075597 1.755423 0.000000 5.960249 2.356514 4.904515 5.908194 7.482060 6.229807 4.295117 3.753785 1.092581 2.171225 8.086819 6.844374 3.829348 4.717392 4.596208 3.902965 0.000000 4.495865 2.428555 3.251373 4.313793 5.833398 4.915335 3.020308 2.931868 1.091971 2.168409 6.350624 5.641649 2.311671 3.650905 3.983348 2.996772 1.759827 0.000000 6.145979 3.028568 4.941328 5.623894 7.185406 5.293726 4.911737 3.797405 2.173479 1.092328 8.137899 5.522458 4.759392 5.650188 4.440670 3.338113 2.529114 3.079450 0.000000 6.093026 3.795499 3.953042 5.186979 6.652193 5.218221 4.977833 4.333084 2.159181 1.094791 7.386363 5.323091 4.466606 5.816971 5.246826 3.811746 2.505507 2.500660 1.776602 0.000000 4.739821 3.101946 3.285422 3.906601 5.437171 3.656691 3.850539 3.002531 2.175898 1.091695 6.400889 3.930947 3.646997 4.801099 3.822530 2.227594 3.082929 2.518659 1.775206 1.757071 0.000000 4.449352 8.444575 4.460257 3.547365 2.029881 4.475426 5.973088 6.898346 8.180828 8.172630 1.088287 4.876584 5.853823 6.571899 7.334102 6.543725 9.143271 7.416385 9.072659 8.342604 7.315081 0.000000 3.249417 7.242877 3.780727 2.965774 2.091214 4.321483 4.618872 5.790297 7.096828 7.388465 1.092874 5.154955 4.451023 5.069758 6.272515 5.674570 8.000400 6.260394 8.329315 7.642178 6.662536 1.785885 0.000000 4.199713 7.511030 3.066178 2.935989 2.090829 4.216639 5.266292 6.216202 6.945587 6.970009 1.091812 4.602211 4.851476 5.963577 6.885233 5.848336 7.828207 6.088812 7.958080 6.991744 6.235964 1.790113 1.789169 0.000000 4.728005 7.088383 3.908093 2.962383 2.825533 2.089884 5.728841 5.652799 6.729646 5.996136 4.033572 1.091881 5.810673 6.717720 6.013545 4.742965 7.774553 6.460229 6.562843 6.219468 4.929009 4.254720 4.891827 4.228864 0.000000 4.759442 5.941254 3.084851 2.904408 3.593335 2.093735 5.166998 4.843736 5.303705 4.374998 4.738902 1.092373 5.087247 6.244557 5.401539 3.819426 6.289237 5.144577 4.935159 4.505981 3.347631 5.286064 5.474912 4.653295 1.791877 0.000000 4.904983 6.313386 4.462415 3.534463 4.033823 2.031415 5.546105 5.004365 6.152662 5.254397 5.410335 1.088081 5.808538 6.532667 5.205237 3.997714 7.181902 6.174908 5.559012 5.660621 4.181021 5.784401 6.082085 5.655363 1.786883 1.788465 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7784,-1.9106,.3397;3.5393,-.6678,.2199;-.7131,1.081,-1.4235;-1.4689,.067,.0607;-3.078,-.1254,.0432;-1.2804,.7134,1.5262;.9851,-1.7175,-.1988;1.8366,-.9758,.8263;3.2452,.756,-.912;2.8843,2.0606,-.2077;-3.7759,-.5279,-1.154;-1.711,2.0668,1.7973;.9776,-1.2153,-1.1655;1.3401,-2.7388,-.3438;1.9396,-1.5653,1.7389;1.3792,-.0267,1.1062;4.186,.8545,-1.4586;2.4754,.4814,-1.6362;3.6532,2.3442,.5145;2.7819,2.8646,-.9437;1.9275,1.9809,.3118;-4.8313,-.5465,-.889;-3.4525,-1.5243,-1.4654;-3.5979,.1897,-1.9573;-2.7968,2.1398,1.7086;-1.2278,2.7646,1.1096;-1.4045,2.2742,2.8204; 0.8446044 0.3382687 0.3027002 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= 386 RedAO= T EigKep= 1.72D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35226378332 -1924.35226378 1 1.920465738409e+03 -7.099557115723e+03 1.984482556426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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. PT207S 2024-01-15T15:35:11.000 -88.86762 -88.83843 -88.81777 -77.19755 -19.17117 -19.16885 -10.24063 -10.23940 -10.21843 -10.20624 -10.19821 -10.16307 -7.95422 -7.92446 -7.90567 -6.68012 -5.91779 -5.91446 -5.90815 -5.88844 -5.88474 -5.87810 -5.86998 -5.86241 -5.86220 -4.84242 -4.84144 -4.84030 -1.09206 -1.05138 -0.83651 -0.80071 -0.77170 -0.73199 -0.71667 -0.71516 -0.67408 -0.63153 -0.58041 -0.57441 -0.53272 -0.50665 -0.48880 -0.48653 -0.47348 -0.46219 -0.46029 -0.45122 -0.42978 -0.42224 -0.41311 -0.39301 -0.38728 -0.37932 -0.36660 -0.36040 -0.35231 -0.33647 -0.33374 -0.31912 -0.30697 -0.27620 -0.25728 -0.25080 -0.22780 -0.03101 -0.00592 0.00161 0.00308 0.00812 0.01287 0.01819 0.02432 0.02812 0.03197 0.03336 0.04224 0.04695 0.05225 0.05558 0.05902 0.06269 0.06445 0.07197 0.07692 0.08157 0.08213 0.08649 0.08851 0.09129 0.09296 0.10536 0.10634 0.10872 0.11092 0.11587 0.12023 0.12165 0.12765 0.13172 0.13891 0.14243 0.14550 0.14654 0.15471 0.15846 0.16379 0.16780 0.17211 0.17561 0.17706 0.18109 0.18927 0.19785 0.20114 0.20709 0.20978 0.21106 0.21924 0.22177 0.23056 0.23338 0.23803 0.24112 0.24653 0.25431 0.25704 0.27193 0.27842 0.28954 0.29324 0.29428 0.30514 0.30640 0.31474 0.31574 0.32529 0.32810 0.33784 0.34176 0.34753 0.35342 0.35924 0.36062 0.36462 0.37029 0.37358 0.37525 0.38758 0.40065 0.41244 0.41919 0.43148 0.44652 0.44987 0.45611 0.46681 0.47526 0.48787 0.50445 0.50850 0.52511 0.53077 0.54712 0.55198 0.56723 0.58690 0.59681 0.60760 0.61599 0.62394 0.63188 0.64256 0.64849 0.65520 0.66065 0.66881 0.68086 0.68592 0.69216 0.70333 0.70458 0.71448 0.72021 0.73018 0.74807 0.75883 0.76705 0.77584 0.80118 0.80617 0.81538 0.82280 0.85022 0.85695 0.86117 0.87151 0.87350 0.87508 0.88893 0.91097 0.91735 0.93089 0.94036 0.94711 0.96753 0.98172 0.99848 1.00313 1.01807 1.02753 1.04766 1.06115 1.06242 1.08869 1.09867 1.10828 1.12991 1.14197 1.14930 1.18486 1.19212 1.21056 1.23047 1.24519 1.26994 1.28736 1.32252 1.35794 1.38132 1.40418 1.42730 1.43155 1.47475 1.47993 1.52525 1.52964 1.54135 1.54737 1.55865 1.56083 1.56721 1.56931 1.57736 1.59008 1.59929 1.60732 1.61774 1.63221 1.63596 1.64259 1.65366 1.66277 1.66715 1.67835 1.69070 1.69317 1.70172 1.71053 1.72870 1.73179 1.74157 1.75067 1.78374 1.79752 1.81020 1.83427 1.84354 1.85105 1.86894 1.87910 1.89764 1.93389 1.94191 1.95458 1.98426 1.99803 2.00402 2.03149 2.04529 2.06044 2.10511 2.10817 2.11183 2.11679 2.13711 2.16030 2.17215 2.17685 2.18963 2.25111 2.30089 2.32119 2.35163 2.41436 2.43166 2.46566 2.47418 2.47519 2.48443 2.49057 2.50137 2.51107 2.52686 2.54217 2.55624 2.56401 2.57399 2.58906 2.59090 2.60163 2.60787 2.62340 2.63403 2.67071 2.69331 2.72032 2.75902 2.77135 2.77692 2.77901 2.80207 2.82398 2.86965 2.88763 2.89156 2.96207 2.97340 3.00774 3.03766 3.08334 3.08850 3.10717 3.12936 3.16707 3.24683 3.30170 3.32503 3.39579 3.72017 3.76540 3.76650 3.77434 3.77690 3.79605 3.79884 3.81077 3.82844 3.97927 4.01386 4.09498 4.16529 5.00367 5.03926 5.05527 5.09048 5.45178 5.47779 7.15124 7.90939 7.94814 7.96416 13.94395 13.94794 13.97640 17.32587 17.35574 17.37059 17.40695 17.43398 17.46034 17.46659 17.48506 17.50595 23.82427 23.83470 23.86955 23.89089 23.89513 23.96882 49.86907 49.87427 163.27672 189.09229 189.12277 189.15575 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.458371 0.234716 -0.030554 -0.766255 -0.085892 -0.048584 -0.537756 -0.378407 -0.299418 -0.613217 -0.306895 -0.290878 0.213789 0.204151 0.193138 0.195911 0.175157 0.184738 0.153311 0.142290 0.161796 0.164421 0.171504 0.185875 0.171786 0.185552 0.161350 -0.00000 -2.2239 0.7817 0.0568 2.3579 -102.0108 -100.9507 -105.0919 1.6413 -0.3270 5.0054 0.6736 1.7338 -2.4074 1.6413 -0.3270 5.0054 -93.7007 4.5239 12.6328 -7.2175 16.7511 -27.2961 -8.9333 7.2023 13.6317 -17.6581 -3405.1339 -1164.3312 -693.6578 101.0889 -0.8246 -29.8611 24.2806 -16.5574 24.7765 -772.6791 -674.2932 -296.8815 10.4971 -13.7623 -10.5121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Thiometon CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3522638 RMSD=6.714e-09 Dipole=-0.8660022,-0.2568346,0.2113494 Quadrupole=0.4319881,0.1915634,-0.6235514,0.0576179,-0.0819703,4.1998556 PG=C01 [X(C6H15O2P1S3)] 0 -0.6353393804 1.9058743695 0.130589463 0 3.3789296665 0.4485059833 -1.2702901658 0 -0.3257619599 -1.3233119693 1.3713407536 0 -1.3940973731 -0.0545798451 0.3459739995 0 -2.8970879257 0.2116824152 0.8904920444 0 -1.7185592118 -0.4734430149 -1.1773273229 0 1.1816929993 1.5446501292 0.0607241247 0 1.6099466125 0.9306466778 -1.2680217446 0 3.3060683878 -1.117922067 -0.302837735 0 2.6274497013 -2.2776611004 -1.0260081712 0 -3.1599950688 0.4568305485 2.2880446813 0 -2.3373554406 -1.7452294928 -1.4776103023 0 1.4184634025 0.8991101717 0.9056859502 0 1.6592166111 2.5122424108 0.2219312503 0 1.4885018899 1.6491587146 -2.0802626654 0 1.0014829231 0.0603855761 -1.5144684858 0 4.354173367 -1.3465358334 -0.0956050691 0 2.820272654 -0.9218914077 0.6552725486 0 3.11222115 -2.4828689711 -1.9831219907 0 2.6758913777 -3.1803900453 -0.4085126518 0 1.5705927403 -2.0709698063 -1.2052551467 0 -4.2393787665 0.5683786336 2.3708431027 0 -2.6646712466 1.3754435461 2.6123565854 0 -2.8170197802 -0.3850365997 2.892760761 0 -3.3476752432 -1.7776417443 -1.0648072366 0 -1.7378632007 -2.5645571742 -1.0743870038 0 -2.3747976224 -1.8056962755 -2.5633641337 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6353,1.9059,.1306;3.3789,.4485,-1.2703;-.3258,-1.3233,1.3713;-1.3941,-.0546,.346;-2.8971,.2117,.8905;-1.7186,-.4734,-1.1773;1.1817,1.5447,.0607;1.6099,.9306,-1.268;3.3061,-1.1179,-.3028;2.6275,-2.2777,-1.026;-3.16,.4568,2.288;-2.3374,-1.7452,-1.4776;1.4185,.8991,.9057;1.6592,2.5122,.2219;1.4885,1.6492,-2.0803;1.0015,.0604,-1.5145;4.3542,-1.3465,-.0956;2.8203,-.9219,.6553;3.1122,-2.4829,-1.9831;2.6759,-3.1804,-.4085;1.5706,-2.071,-1.2053;-4.2394,.5684,2.3708;-2.6647,1.3754,2.6124;-2.817,-.385,2.8928;-3.3477,-1.7776,-1.0648;-1.7379,-2.5646,-1.0744;-2.3748,-1.8057,-2.5634; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/gas/CONF7/opt-b3l #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 Thiometon CONF7 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 32 32 32 31 16 16 12 12 12 12 12 12 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 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 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 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 398 A 386 A 386 608 398 65 65 1270.2872595722 27 27 27 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 -0.0307024677 0.000000 4.494524 0.000000 3.473175 4.882857 0.000000 2.113169 5.064306 1.949974 0.000000 2.926302 6.641797 3.033008 1.620610 0.000000 2.923211 5.181025 3.026197 1.612814 2.476732 0.000000 1.853907 2.793023 3.495045 3.045259 4.370557 3.743920 0.000000 2.819307 1.833512 3.974108 3.549639 5.048708 3.613675 1.525112 0.000000 4.986572 1.842544 4.004404 4.862429 6.455310 5.140717 3.425557 2.829318 0.000000 5.430053 2.838377 3.921674 4.795546 6.355338 4.708067 4.228624 3.374481 1.525940 0.000000 3.623290 7.444418 3.470177 2.674243 1.443042 3.866775 4.999456 5.968455 7.141603 7.207975 0.000000 4.337479 6.126285 3.512982 2.659604 3.122613 1.445863 5.057023 4.773409 5.798434 5.013653 4.439140 0.000000 2.415048 2.963333 2.863270 3.022135 4.369985 4.007962 1.089377 2.182353 3.015295 3.909599 4.803000 5.174824 0.000000 2.375082 3.072970 4.469089 3.990826 5.147763 4.720340 1.090986 2.173438 4.020646 5.043610 5.631904 6.081702 1.768524 0.000000 3.076438 2.381457 4.903132 4.135061 5.488636 3.950439 2.165382 1.091212 3.757595 4.222389 6.489397 5.149975 3.079508 2.464580 0.000000 2.965001 2.421263 3.464692 3.035337 4.583185 2.792359 2.171808 1.090100 2.857896 2.889433 5.651033 3.795978 2.595088 3.075597 1.755423 0.000000 5.960249 2.356514 4.904515 5.908194 7.482060 6.229807 4.295117 3.753785 1.092581 2.171225 8.086819 6.844374 3.829348 4.717392 4.596208 3.902965 0.000000 4.495865 2.428555 3.251373 4.313793 5.833398 4.915335 3.020308 2.931868 1.091971 2.168409 6.350624 5.641649 2.311671 3.650905 3.983348 2.996772 1.759827 0.000000 6.145979 3.028568 4.941328 5.623894 7.185406 5.293726 4.911737 3.797405 2.173479 1.092328 8.137899 5.522458 4.759392 5.650188 4.440670 3.338113 2.529114 3.079450 0.000000 6.093026 3.795499 3.953042 5.186979 6.652193 5.218221 4.977833 4.333084 2.159181 1.094791 7.386363 5.323091 4.466606 5.816971 5.246826 3.811746 2.505507 2.500660 1.776602 0.000000 4.739821 3.101946 3.285422 3.906601 5.437171 3.656691 3.850539 3.002531 2.175898 1.091695 6.400889 3.930947 3.646997 4.801099 3.822530 2.227594 3.082929 2.518659 1.775206 1.757071 0.000000 4.449352 8.444575 4.460257 3.547365 2.029881 4.475426 5.973088 6.898346 8.180828 8.172630 1.088287 4.876584 5.853823 6.571899 7.334102 6.543725 9.143271 7.416385 9.072659 8.342604 7.315081 0.000000 3.249417 7.242877 3.780727 2.965774 2.091214 4.321483 4.618872 5.790297 7.096828 7.388465 1.092874 5.154955 4.451023 5.069758 6.272515 5.674570 8.000400 6.260394 8.329315 7.642178 6.662536 1.785885 0.000000 4.199713 7.511030 3.066178 2.935989 2.090829 4.216639 5.266292 6.216202 6.945587 6.970009 1.091812 4.602211 4.851476 5.963577 6.885233 5.848336 7.828207 6.088812 7.958080 6.991744 6.235964 1.790113 1.789169 0.000000 4.728005 7.088383 3.908093 2.962383 2.825533 2.089884 5.728841 5.652799 6.729646 5.996136 4.033572 1.091881 5.810673 6.717720 6.013545 4.742965 7.774553 6.460229 6.562843 6.219468 4.929009 4.254720 4.891827 4.228864 0.000000 4.759442 5.941254 3.084851 2.904408 3.593335 2.093735 5.166998 4.843736 5.303705 4.374998 4.738902 1.092373 5.087247 6.244557 5.401539 3.819426 6.289237 5.144577 4.935159 4.505981 3.347631 5.286064 5.474912 4.653295 1.791877 0.000000 4.904983 6.313386 4.462415 3.534463 4.033823 2.031415 5.546105 5.004365 6.152662 5.254397 5.410335 1.088081 5.808538 6.532667 5.205237 3.997714 7.181902 6.174908 5.559012 5.660621 4.181021 5.784401 6.082085 5.655363 1.786883 1.788465 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7784,-1.9106,.3397;3.5393,-.6678,.2199;-.7131,1.081,-1.4235;-1.4689,.067,.0607;-3.078,-.1254,.0432;-1.2804,.7134,1.5262;.9851,-1.7175,-.1988;1.8366,-.9758,.8263;3.2452,.756,-.912;2.8843,2.0606,-.2077;-3.7759,-.5279,-1.154;-1.711,2.0668,1.7973;.9776,-1.2153,-1.1655;1.3401,-2.7388,-.3438;1.9396,-1.5653,1.7389;1.3792,-.0267,1.1062;4.186,.8545,-1.4586;2.4754,.4814,-1.6362;3.6532,2.3442,.5145;2.7819,2.8646,-.9437;1.9275,1.9809,.3118;-4.8313,-.5465,-.889;-3.4525,-1.5243,-1.4654;-3.5979,.1897,-1.9573;-2.7968,2.1398,1.7086;-1.2278,2.7646,1.1096;-1.4045,2.2742,2.8204; 0.8446044 0.3382687 0.3027002 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= 386 RedAO= T EigKep= 1.72D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 397 397 397 397 397 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35226378332 -1924.35226378 1 1.920465738409e+03 -7.099557115723e+03 1.984482556426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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 4.6994 263.83 0.0130 0.000 64 66 0.16464 65 66 0.68008 -1924.17956511 2 Singlet-A 4.9192 252.04 0.0048 0.000 63 66 0.12653 64 66 0.65842 65 66 -0.17934 3 Singlet-A 5.2745 235.07 0.0324 0.000 63 66 0.56065 65 68 0.22344 65 69 -0.20028 65 70 0.20346 4 Singlet-A 5.2941 234.19 0.0117 0.000 63 66 0.35053 65 67 0.11495 65 68 -0.32424 65 69 0.29781 65 70 -0.31886 65 74 0.13442 5 Singlet-A 5.5072 225.13 0.0271 0.000 62 66 0.15027 65 67 0.64997 65 69 -0.15596 6 Singlet-A 5.5422 223.71 0.0140 0.000 62 66 0.66037 64 66 0.10690 65 67 -0.15745 7 Singlet-A 5.5546 223.21 0.0432 0.000 65 68 0.53411 65 69 0.30939 65 70 -0.19312 65 71 -0.18473 65 72 -0.14379 8 Singlet-A 5.8064 213.53 0.0266 0.000 63 67 -0.18313 63 69 0.10208 64 67 0.56992 64 68 -0.13367 64 69 -0.25042 9 Singlet-A 5.8900 210.50 0.0023 0.000 65 68 -0.12595 65 69 0.32392 65 70 0.48837 65 71 -0.29000 65 72 -0.13488 65 73 -0.13402 65 75 0.10567 10 Singlet-A 5.9603 208.02 0.0018 0.000 65 67 0.13243 65 68 0.10441 65 69 0.33092 65 70 0.14996 65 71 0.46320 65 72 0.28903 PT8460.800S 2024-01-15T15:41:06.000 -88.86762 -88.83843 -88.81777 -77.19755 -19.17117 -19.16885 -10.24063 -10.23940 -10.21843 -10.20624 -10.19821 -10.16307 -7.95422 -7.92446 -7.90567 -6.68012 -5.91779 -5.91446 -5.90815 -5.88844 -5.88474 -5.87810 -5.86998 -5.86241 -5.86220 -4.84242 -4.84144 -4.84030 -1.09206 -1.05138 -0.83651 -0.80071 -0.77170 -0.73199 -0.71667 -0.71516 -0.67408 -0.63153 -0.58041 -0.57441 -0.53272 -0.50665 -0.48880 -0.48653 -0.47348 -0.46219 -0.46029 -0.45122 -0.42978 -0.42224 -0.41311 -0.39301 -0.38728 -0.37932 -0.36660 -0.36040 -0.35231 -0.33647 -0.33374 -0.31912 -0.30697 -0.27620 -0.25728 -0.25080 -0.22780 -0.03101 -0.00592 0.00161 0.00308 0.00812 0.01287 0.01819 0.02432 0.02812 0.03197 0.03336 0.04224 0.04695 0.05225 0.05558 0.05902 0.06269 0.06445 0.07197 0.07692 0.08157 0.08213 0.08649 0.08851 0.09129 0.09296 0.10536 0.10634 0.10872 0.11092 0.11587 0.12023 0.12165 0.12765 0.13172 0.13891 0.14243 0.14550 0.14654 0.15471 0.15846 0.16379 0.16780 0.17211 0.17561 0.17706 0.18109 0.18927 0.19785 0.20114 0.20709 0.20978 0.21106 0.21924 0.22177 0.23056 0.23338 0.23803 0.24112 0.24653 0.25431 0.25704 0.27193 0.27842 0.28954 0.29324 0.29428 0.30514 0.30640 0.31474 0.31574 0.32529 0.32810 0.33784 0.34176 0.34753 0.35342 0.35924 0.36062 0.36462 0.37029 0.37358 0.37525 0.38758 0.40065 0.41244 0.41919 0.43148 0.44652 0.44987 0.45611 0.46681 0.47526 0.48787 0.50445 0.50850 0.52511 0.53077 0.54712 0.55198 0.56723 0.58690 0.59681 0.60760 0.61599 0.62394 0.63188 0.64256 0.64849 0.65520 0.66065 0.66881 0.68086 0.68592 0.69216 0.70333 0.70458 0.71448 0.72021 0.73018 0.74807 0.75883 0.76705 0.77584 0.80118 0.80617 0.81538 0.82280 0.85022 0.85695 0.86117 0.87151 0.87350 0.87508 0.88893 0.91097 0.91735 0.93089 0.94036 0.94711 0.96753 0.98172 0.99848 1.00313 1.01807 1.02753 1.04766 1.06115 1.06242 1.08869 1.09867 1.10828 1.12991 1.14197 1.14930 1.18486 1.19212 1.21056 1.23047 1.24519 1.26994 1.28736 1.32252 1.35794 1.38132 1.40418 1.42730 1.43155 1.47475 1.47993 1.52525 1.52964 1.54135 1.54737 1.55865 1.56083 1.56721 1.56931 1.57736 1.59008 1.59929 1.60732 1.61774 1.63221 1.63596 1.64259 1.65366 1.66277 1.66715 1.67835 1.69070 1.69317 1.70172 1.71053 1.72870 1.73179 1.74157 1.75067 1.78374 1.79752 1.81020 1.83427 1.84354 1.85105 1.86894 1.87910 1.89764 1.93389 1.94191 1.95458 1.98426 1.99803 2.00402 2.03149 2.04529 2.06044 2.10511 2.10817 2.11183 2.11679 2.13711 2.16030 2.17215 2.17685 2.18963 2.25111 2.30089 2.32119 2.35163 2.41436 2.43166 2.46566 2.47418 2.47519 2.48443 2.49057 2.50137 2.51107 2.52686 2.54217 2.55624 2.56401 2.57399 2.58906 2.59090 2.60163 2.60787 2.62340 2.63403 2.67071 2.69331 2.72032 2.75902 2.77135 2.77692 2.77901 2.80207 2.82398 2.86965 2.88763 2.89156 2.96207 2.97340 3.00774 3.03766 3.08334 3.08850 3.10717 3.12936 3.16707 3.24683 3.30170 3.32503 3.39579 3.72017 3.76540 3.76650 3.77434 3.77690 3.79605 3.79884 3.81077 3.82844 3.97927 4.01386 4.09498 4.16529 5.00367 5.03926 5.05527 5.09048 5.45178 5.47779 7.15124 7.90939 7.94814 7.96416 13.94395 13.94794 13.97640 17.32587 17.35574 17.37059 17.40695 17.43398 17.46034 17.46659 17.48506 17.50595 23.82427 23.83470 23.86955 23.89089 23.89513 23.96882 49.86907 49.87427 163.27672 189.09229 189.12277 189.15575 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.458371 0.234716 -0.030554 -0.766255 -0.085892 -0.048584 -0.537756 -0.378407 -0.299418 -0.613217 -0.306895 -0.290878 0.213789 0.204151 0.193138 0.195911 0.175157 0.184738 0.153311 0.142290 0.161796 0.164421 0.171504 0.185875 0.171786 0.185552 0.161350 -0.00000 -2.2239 0.7817 0.0568 2.3579 -102.0108 -100.9507 -105.0919 1.6413 -0.3270 5.0054 0.6736 1.7338 -2.4074 1.6413 -0.3270 5.0054 -93.7007 4.5239 12.6328 -7.2175 16.7511 -27.2961 -8.9333 7.2023 13.6317 -17.6581 -3405.1339 -1164.3312 -693.6578 101.0889 -0.8246 -29.8611 24.2806 -16.5574 24.7765 -772.6791 -674.2932 -296.8815 10.4971 -13.7623 -10.5121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Thiometon CONF7gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3522638 RMSD=6.709e-09 PG=C01 [X(C6H15O2P1S3)] 0 -0.6353393804 1.9058743695 0.130589463 0 3.3789296665 0.4485059833 -1.2702901658 0 -0.3257619599 -1.3233119693 1.3713407536 0 -1.3940973731 -0.0545798451 0.3459739995 0 -2.8970879257 0.2116824152 0.8904920444 0 -1.7185592118 -0.4734430149 -1.1773273229 0 1.1816929993 1.5446501292 0.0607241247 0 1.6099466125 0.9306466778 -1.2680217446 0 3.3060683878 -1.117922067 -0.302837735 0 2.6274497013 -2.2776611004 -1.0260081712 0 -3.1599950688 0.4568305485 2.2880446813 0 -2.3373554406 -1.7452294928 -1.4776103023 0 1.4184634025 0.8991101717 0.9056859502 0 1.6592166111 2.5122424108 0.2219312503 0 1.4885018899 1.6491587146 -2.0802626654 0 1.0014829231 0.0603855761 -1.5144684858 0 4.354173367 -1.3465358334 -0.0956050691 0 2.820272654 -0.9218914077 0.6552725486 0 3.11222115 -2.4828689711 -1.9831219907 0 2.6758913777 -3.1803900453 -0.4085126518 0 1.5705927403 -2.0709698063 -1.2052551467 0 -4.2393787665 0.5683786336 2.3708431027 0 -2.6646712466 1.3754435461 2.6123565854 0 -2.8170197802 -0.3850365997 2.892760761 0 -3.3476752432 -1.7776417443 -1.0648072366 0 -1.7378632007 -2.5645571742 -1.0743870038 0 -2.3747976224 -1.8056962755 -2.5633641337 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6353,1.9059,.1306;3.3789,.4485,-1.2703;-.3258,-1.3233,1.3713;-1.3941,-.0546,.346;-2.8971,.2117,.8905;-1.7186,-.4734,-1.1773;1.1817,1.5447,.0607;1.6099,.9306,-1.268;3.3061,-1.1179,-.3028;2.6275,-2.2777,-1.026;-3.16,.4568,2.288;-2.3374,-1.7452,-1.4776;1.4185,.8991,.9057;1.6592,2.5122,.2219;1.4885,1.6492,-2.0803;1.0015,.0604,-1.5145;4.3542,-1.3465,-.0956;2.8203,-.9219,.6553;3.1122,-2.4829,-1.9831;2.6759,-3.1804,-.4085;1.5706,-2.071,-1.2053;-4.2394,.5684,2.3708;-2.6647,1.3754,2.6124;-2.817,-.385,2.8928;-3.3477,-1.7776,-1.0648;-1.7379,-2.5646,-1.0744;-2.3748,-1.8057,-2.5634; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/gas/CONF7/opt-b3l #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 Thiometon CONF7 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 32 32 32 31 16 16 12 12 12 12 12 12 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 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 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 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 707 A 635 A 635 917 707 65 65 1270.2872595722 27 27 27 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 -0.0307024677 0.000000 4.494524 0.000000 3.473175 4.882857 0.000000 2.113169 5.064306 1.949974 0.000000 2.926302 6.641797 3.033008 1.620610 0.000000 2.923211 5.181025 3.026197 1.612814 2.476732 0.000000 1.853907 2.793023 3.495045 3.045259 4.370557 3.743920 0.000000 2.819307 1.833512 3.974108 3.549639 5.048708 3.613675 1.525112 0.000000 4.986572 1.842544 4.004404 4.862429 6.455310 5.140717 3.425557 2.829318 0.000000 5.430053 2.838377 3.921674 4.795546 6.355338 4.708067 4.228624 3.374481 1.525940 0.000000 3.623290 7.444418 3.470177 2.674243 1.443042 3.866775 4.999456 5.968455 7.141603 7.207975 0.000000 4.337479 6.126285 3.512982 2.659604 3.122613 1.445863 5.057023 4.773409 5.798434 5.013653 4.439140 0.000000 2.415048 2.963333 2.863270 3.022135 4.369985 4.007962 1.089377 2.182353 3.015295 3.909599 4.803000 5.174824 0.000000 2.375082 3.072970 4.469089 3.990826 5.147763 4.720340 1.090986 2.173438 4.020646 5.043610 5.631904 6.081702 1.768524 0.000000 3.076438 2.381457 4.903132 4.135061 5.488636 3.950439 2.165382 1.091212 3.757595 4.222389 6.489397 5.149975 3.079508 2.464580 0.000000 2.965001 2.421263 3.464692 3.035337 4.583185 2.792359 2.171808 1.090100 2.857896 2.889433 5.651033 3.795978 2.595088 3.075597 1.755423 0.000000 5.960249 2.356514 4.904515 5.908194 7.482060 6.229807 4.295117 3.753785 1.092581 2.171225 8.086819 6.844374 3.829348 4.717392 4.596208 3.902965 0.000000 4.495865 2.428555 3.251373 4.313793 5.833398 4.915335 3.020308 2.931868 1.091971 2.168409 6.350624 5.641649 2.311671 3.650905 3.983348 2.996772 1.759827 0.000000 6.145979 3.028568 4.941328 5.623894 7.185406 5.293726 4.911737 3.797405 2.173479 1.092328 8.137899 5.522458 4.759392 5.650188 4.440670 3.338113 2.529114 3.079450 0.000000 6.093026 3.795499 3.953042 5.186979 6.652193 5.218221 4.977833 4.333084 2.159181 1.094791 7.386363 5.323091 4.466606 5.816971 5.246826 3.811746 2.505507 2.500660 1.776602 0.000000 4.739821 3.101946 3.285422 3.906601 5.437171 3.656691 3.850539 3.002531 2.175898 1.091695 6.400889 3.930947 3.646997 4.801099 3.822530 2.227594 3.082929 2.518659 1.775206 1.757071 0.000000 4.449352 8.444575 4.460257 3.547365 2.029881 4.475426 5.973088 6.898346 8.180828 8.172630 1.088287 4.876584 5.853823 6.571899 7.334102 6.543725 9.143271 7.416385 9.072659 8.342604 7.315081 0.000000 3.249417 7.242877 3.780727 2.965774 2.091214 4.321483 4.618872 5.790297 7.096828 7.388465 1.092874 5.154955 4.451023 5.069758 6.272515 5.674570 8.000400 6.260394 8.329315 7.642178 6.662536 1.785885 0.000000 4.199713 7.511030 3.066178 2.935989 2.090829 4.216639 5.266292 6.216202 6.945587 6.970009 1.091812 4.602211 4.851476 5.963577 6.885233 5.848336 7.828207 6.088812 7.958080 6.991744 6.235964 1.790113 1.789169 0.000000 4.728005 7.088383 3.908093 2.962383 2.825533 2.089884 5.728841 5.652799 6.729646 5.996136 4.033572 1.091881 5.810673 6.717720 6.013545 4.742965 7.774553 6.460229 6.562843 6.219468 4.929009 4.254720 4.891827 4.228864 0.000000 4.759442 5.941254 3.084851 2.904408 3.593335 2.093735 5.166998 4.843736 5.303705 4.374998 4.738902 1.092373 5.087247 6.244557 5.401539 3.819426 6.289237 5.144577 4.935159 4.505981 3.347631 5.286064 5.474912 4.653295 1.791877 0.000000 4.904983 6.313386 4.462415 3.534463 4.033823 2.031415 5.546105 5.004365 6.152662 5.254397 5.410335 1.088081 5.808538 6.532667 5.205237 3.997714 7.181902 6.174908 5.559012 5.660621 4.181021 5.784401 6.082085 5.655363 1.786883 1.788465 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7784,-1.9106,.3397;3.5393,-.6678,.2199;-.7131,1.081,-1.4235;-1.4689,.067,.0607;-3.078,-.1254,.0432;-1.2804,.7134,1.5262;.9851,-1.7175,-.1988;1.8366,-.9758,.8263;3.2452,.756,-.912;2.8843,2.0606,-.2077;-3.7759,-.5279,-1.154;-1.711,2.0668,1.7973;.9776,-1.2153,-1.1655;1.3401,-2.7388,-.3438;1.9396,-1.5653,1.7389;1.3792,-.0267,1.1062;4.186,.8545,-1.4586;2.4754,.4814,-1.6362;3.6532,2.3442,.5145;2.7819,2.8646,-.9437;1.9275,1.9809,.3118;-4.8313,-.5465,-.889;-3.4525,-1.5243,-1.4654;-3.5979,.1897,-1.9573;-2.7968,2.1398,1.7086;-1.2278,2.7646,1.1096;-1.4045,2.2742,2.8204; 0.8446044 0.3382687 0.3027002 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= 635 RedAO= T EigKep= 1.08D-05 NBF= 635 NBsUse= 635 1.00D-06 EigRej= -1.00D+00 NBFU= 635 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= 703 700 700 703 703 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.35611252402 -1924.42336440315 -0.067251879134 -1924.41833981077 0.005024592378 -1924.42600561950 -0.007665808727 -1924.42616242827 -0.000156808773 -1924.42617948342 -0.000017055144 -1924.42618034349 -0.000000860076 -1924.42618039662 -0.000000053130 -1924.42618040701 -0.000000010385 -1924.42618040757 -0.000000000564 -1924.42618040777 -0.000000000200 -1924.42618041 11 1.920214544498e+03 -7.099963036641e+03 1.985065754630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245709422 LenY= 4245208866 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. PT7390S 2024-01-15T15:46:15.000 -88.86484 -88.83759 -88.81367 -77.18413 -19.16959 -19.16729 -10.23687 -10.23628 -10.21514 -10.20360 -10.19606 -10.16148 -7.95052 -7.92255 -7.90103 -6.66290 -5.91356 -5.91075 -5.90542 -5.88622 -5.88288 -5.87695 -5.86437 -5.85837 -5.85821 -4.82554 -4.82473 -4.82332 -1.08450 -1.04548 -0.83228 -0.79588 -0.76607 -0.72837 -0.71161 -0.70927 -0.67099 -0.62884 -0.57776 -0.57116 -0.52807 -0.50307 -0.48636 -0.48403 -0.47150 -0.46017 -0.45874 -0.44789 -0.42711 -0.42014 -0.41032 -0.39101 -0.38541 -0.37774 -0.36468 -0.35878 -0.35090 -0.33465 -0.33249 -0.31682 -0.30604 -0.27466 -0.25520 -0.24957 -0.22751 -0.02998 -0.00631 0.00102 0.00370 0.00710 0.01254 0.01706 0.02279 0.02561 0.03015 0.03201 0.04077 0.04469 0.04991 0.05391 0.05677 0.06044 0.06229 0.06954 0.07377 0.07880 0.08075 0.08466 0.08677 0.08888 0.09033 0.10151 0.10380 0.10613 0.10690 0.11161 0.11419 0.11953 0.12539 0.12863 0.13460 0.13603 0.14130 0.14266 0.14658 0.15351 0.15866 0.16266 0.16647 0.16921 0.17171 0.17607 0.18257 0.18972 0.19562 0.19987 0.20160 0.20376 0.20630 0.21033 0.21495 0.21795 0.22311 0.22783 0.23360 0.23418 0.24029 0.24364 0.24681 0.25176 0.26206 0.26689 0.27454 0.27729 0.27954 0.28395 0.29281 0.29471 0.29614 0.30322 0.30462 0.31128 0.31415 0.31737 0.32059 0.32562 0.32695 0.33060 0.33536 0.34003 0.34456 0.34867 0.35414 0.35764 0.36429 0.36798 0.37324 0.37860 0.38688 0.38865 0.39329 0.40190 0.41276 0.41660 0.42486 0.43181 0.43542 0.44428 0.44810 0.45445 0.46402 0.46733 0.47301 0.48538 0.48868 0.49418 0.49849 0.50298 0.51182 0.51629 0.52084 0.52682 0.53570 0.54023 0.55472 0.56344 0.56721 0.56966 0.57937 0.58840 0.59749 0.59975 0.60780 0.61151 0.61814 0.62379 0.62763 0.63149 0.64015 0.65413 0.65629 0.65812 0.66066 0.67600 0.67704 0.68214 0.69213 0.70228 0.70428 0.70627 0.71765 0.72469 0.72800 0.73447 0.73549 0.74704 0.75678 0.76569 0.77001 0.78365 0.79122 0.80468 0.81773 0.82921 0.83397 0.83633 0.84101 0.85332 0.85661 0.86299 0.87216 0.88217 0.89403 0.91014 0.91677 0.93296 0.94213 0.95256 0.96059 0.97281 0.97624 0.97694 0.98698 0.98852 0.99712 1.01044 1.01965 1.02387 1.02892 1.03863 1.04620 1.05265 1.05603 1.06101 1.06808 1.07260 1.08040 1.08514 1.09469 1.09798 1.10622 1.10846 1.11620 1.11812 1.12747 1.13183 1.14088 1.14704 1.15122 1.15676 1.16130 1.16282 1.16562 1.17426 1.18185 1.18820 1.19138 1.19889 1.20312 1.21879 1.21961 1.22870 1.23759 1.24273 1.24725 1.25998 1.26447 1.26742 1.28264 1.28610 1.29061 1.30605 1.31922 1.32452 1.33283 1.33928 1.35222 1.35518 1.36166 1.36649 1.37338 1.38063 1.38510 1.39211 1.40607 1.40873 1.41409 1.41656 1.43550 1.43856 1.45239 1.45851 1.46274 1.47115 1.47918 1.48636 1.49112 1.50961 1.52102 1.52730 1.54000 1.54706 1.56746 1.59088 1.62271 1.62818 1.65039 1.66517 1.68402 1.70391 1.70985 1.71501 1.73914 1.75068 1.76659 1.78455 1.78547 1.79797 1.81770 1.82453 1.83435 1.83993 1.84492 1.85066 1.87231 1.88049 1.89103 1.90140 1.90895 1.91485 1.92431 1.93298 1.94606 1.94868 1.95622 1.96550 1.97946 1.99650 2.00336 2.01318 2.01973 2.02619 2.04437 2.05460 2.05670 2.08982 2.09136 2.09737 2.11006 2.12075 2.13826 2.15973 2.17116 2.17956 2.18535 2.19597 2.21032 2.22618 2.24164 2.25302 2.26058 2.27841 2.30479 2.31349 2.31723 2.33024 2.33964 2.34470 2.38128 2.39685 2.43890 2.45971 2.48039 2.49503 2.50211 2.52830 2.57082 2.66398 2.67307 2.70588 2.72542 2.73100 2.77759 2.78593 2.79738 2.80546 2.81701 2.83529 2.88193 2.89708 2.91443 2.91849 2.93088 2.94466 2.95107 2.95974 2.98732 3.00097 3.00404 3.01683 3.03936 3.04604 3.05983 3.07161 3.10077 3.10831 3.11592 3.13950 3.17432 3.18584 3.18774 3.21696 3.22741 3.26068 3.27250 3.27979 3.29879 3.30656 3.31113 3.32101 3.32720 3.33261 3.34319 3.35824 3.36708 3.38470 3.40029 3.42275 3.43358 3.48195 3.51004 3.52473 3.54474 3.55586 3.56816 3.57271 3.58818 3.59729 3.61537 3.62823 3.67492 3.68602 3.75007 3.76835 3.77928 3.78307 3.79763 3.83665 3.84083 3.85217 3.86449 3.88799 3.89369 3.95840 4.07829 4.08390 4.11326 4.11840 4.15803 4.16166 4.18404 4.22134 4.23820 4.24655 4.27027 4.27315 4.29590 4.29916 4.31468 4.32485 4.33239 4.37137 4.37396 4.38296 4.39345 4.40219 4.41069 4.42905 4.44028 4.44493 4.45659 4.46159 4.47586 4.48124 4.48552 4.51431 4.54215 4.54450 4.57087 4.61243 4.63575 4.64322 4.66162 4.67097 4.69106 4.70870 4.73103 4.74888 4.76680 4.79421 4.81689 4.83748 4.86258 4.87995 4.88940 4.90288 4.94603 4.98213 5.01544 5.03053 5.07116 5.08870 5.11237 5.18649 5.20526 5.23152 5.26819 5.27912 5.29366 5.31797 5.36560 5.39252 5.41803 5.44995 5.48772 5.51306 5.52546 5.53621 5.55162 5.61655 5.62547 5.62658 5.67695 5.72270 5.74343 5.76341 5.77758 5.78909 5.79759 5.81311 5.81743 5.83372 5.91642 5.94956 6.26775 6.35828 6.42971 7.14614 7.15623 7.16766 7.19272 7.25152 7.25897 7.26143 7.30677 7.31762 7.33098 7.37071 7.37730 7.53599 7.62123 7.64244 7.68604 7.79555 7.82465 7.85245 7.88023 7.91720 7.92794 7.93003 8.01962 8.04921 8.08748 8.09204 8.10813 8.15595 8.16683 8.19154 8.20723 8.27163 8.43771 14.21116 14.24948 14.27641 14.36881 14.38694 14.40548 14.41645 14.45947 14.48821 14.67375 14.74145 14.87704 14.90423 17.48124 17.50249 17.52526 17.54876 17.71754 17.81048 17.90529 17.91870 17.94080 24.08092 24.16260 24.25307 24.26288 24.40244 24.44148 50.12882 50.14203 164.01847 189.31986 189.33270 189.38933 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.380353 -0.349391 -0.667350 0.927177 -0.479560 -0.444427 -0.276055 -0.062961 -0.278931 -0.367193 -0.103788 -0.085582 0.214700 0.168616 0.162405 0.209453 0.160314 0.179232 0.155083 0.144031 0.183526 0.151197 0.166318 0.178377 0.160368 0.182207 0.152586 -0.00000 -2.1838 0.6993 0.2164 2.3032 -101.3424 -100.5276 -104.2907 1.7454 -0.7292 4.7262 0.7112 1.5260 -2.2371 1.7454 -0.7292 4.7262 -93.4716 3.4909 13.1202 -7.3735 16.1966 -25.0727 -9.0347 6.7830 12.8458 -16.7772 -3393.3494 -1163.9157 -691.7313 96.9962 -6.6303 -27.6818 22.5723 -17.6847 23.8603 -771.1120 -673.9920 -297.5894 8.8318 -12.9516 -10.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2024-01-15T00:00:00.000 0 Single Point Thiometon CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.4261804 RMSD=6.287e-09 Dipole=-0.8669021,-0.215863,0.1516963 Quadrupole=0.6125104,0.1202068,-0.7327172,-0.1435318,0.1481219,3.9981716 PG=C01 [X(C6H15O2P1S3)] 0 -0.6353393804 1.9058743695 0.130589463 0 3.3789296665 0.4485059833 -1.2702901658 0 -0.3257619599 -1.3233119693 1.3713407536 0 -1.3940973731 -0.0545798451 0.3459739995 0 -2.8970879257 0.2116824152 0.8904920444 0 -1.7185592118 -0.4734430149 -1.1773273229 0 1.1816929993 1.5446501292 0.0607241247 0 1.6099466125 0.9306466778 -1.2680217446 0 3.3060683878 -1.117922067 -0.302837735 0 2.6274497013 -2.2776611004 -1.0260081712 0 -3.1599950688 0.4568305485 2.2880446813 0 -2.3373554406 -1.7452294928 -1.4776103023 0 1.4184634025 0.8991101717 0.9056859502 0 1.6592166111 2.5122424108 0.2219312503 0 1.4885018899 1.6491587146 -2.0802626654 0 1.0014829231 0.0603855761 -1.5144684858 0 4.354173367 -1.3465358334 -0.0956050691 0 2.820272654 -0.9218914077 0.6552725486 0 3.11222115 -2.4828689711 -1.9831219907 0 2.6758913777 -3.1803900453 -0.4085126518 0 1.5705927403 -2.0709698063 -1.2052551467 0 -4.2393787665 0.5683786336 2.3708431027 0 -2.6646712466 1.3754435461 2.6123565854 0 -2.8170197802 -0.3850365997 2.892760761 0 -3.3476752432 -1.7776417443 -1.0648072366 0 -1.7378632007 -2.5645571742 -1.0743870038 0 -2.3747976224 -1.8056962755 -2.5633641337