Gaussian 16 GINC-BELVIS7 APULGAR Optimization Methamidophos CONF2 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 37 37 218 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(C2H8NO2PS)] C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 133.06566099999998 0 1 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2127,-.8055,.3229;.4322,.4093,-.0872;1.6047,-.6937,-.0033;.3653,1.2,-1.3306;.6046,1.3378,1.2735;-2.5227,.4049,-.0271;1.8405,-1.532,-1.1294;1.1754,2.1645,1.1892;.6655,.8911,2.1738;-3.4724,-.1021,.1271;-2.4595,.7494,-1.0553;-2.4566,1.2516,.6516;1.0039,-2.2129,-1.3012;2.7308,-2.1169,-.9107;2.0086,-.9464,-2.0338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245919/Gau-1887633.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245919/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF2/o #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 Methamidophos CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.0856 1.8175 1.612 1.475 1.6563 1.4235 1.0082 1.0068 1.0875 1.0863 1.0872 1.0923 1.0875 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 98.2058 99.492 116.2416 104.3061 116.3339 105.3745 113.3796 118.834 116.7343 119.4833 113.8531 106.959 110.5807 110.7691 109.4476 109.1242 109.8975 111.3901 107.0558 111.4327 108.8607 108.8096 109.2311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -171.8688 -46.1461 79.4654 178.8375 59.7388 -62.3486 80.9164 -44.7428 -171.277 -163.4373 52.958 92.2849 -51.3198 -36.0378 -179.6425 -67.3163 173.7809 54.4034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 218 A 344 225 518.4094555050 15 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= 218 RedAO= T EigKep= 1.91D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00233 0.00727 0.00847 0.02113 0.03255 0.09043 0.09839 0.10247 0.10336 0.10690 0.11665 0.13243 0.14654 0.15516 0.15950 0.15998 0.16011 0.16066 0.16444 0.16874 0.18696 0.20632 0.23056 0.24790 0.25529 0.27763 0.34601 0.34800 0.35114 0.35129 0.35216 0.35715 0.39115 0.40865 0.46419 0.46695 0.50783 0.84766 -9.58512339e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.99924 3.48206 3.06516 2.80326 3.14947 2.73146 1.91279 1.91082 2.05939 2.05720 2.05847 2.06565 2.05683 2.06271 1.71104 1.76316 2.01537 1.84191 2.01802 1.82836 1.97294 2.08803 2.00652 2.05432 1.98075 1.85345 1.91640 1.92781 1.92236 1.91582 1.92676 1.92810 1.85122 1.92412 1.91709 1.91696 1.92551 -2.91826 -0.72773 1.46472 3.02780 0.94984 -1.17912 1.40960 -0.77915 -2.96283 -2.89928 0.97850 1.53096 -0.87444 -0.68086 -3.08626 -1.13501 3.07154 0.98698 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00007 0.00008 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00020 0.00018 0.00017 -0.00009 -0.00010 -0.00009 0.00008 0.00011 0.00009 -0.00014 -0.00036 -0.00018 -0.00041 -0.00018 -0.00040 0.00053 0.00053 0.00053 -0.00009 -0.00007 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00007 -0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00004 0.00000 -0.00003 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00021 0.00019 0.00020 -0.00008 -0.00010 -0.00010 -0.00008 -0.00003 -0.00001 -0.00005 0.00005 -0.00013 -0.00003 -0.00009 0.00001 -0.00011 -0.00010 -0.00011 -0.00008 -0.00006 0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00011 -0.00010 0.00004 -0.00005 -0.00001 0.00003 -0.00011 0.00007 0.00007 -0.00003 0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00004 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00003 0.00041 0.00037 0.00037 -0.00017 -0.00020 -0.00018 -0.00000 0.00008 0.00008 -0.00018 -0.00031 -0.00031 -0.00044 -0.00026 -0.00039 0.00042 0.00043 0.00042 3.99916 3.48200 3.06517 2.80326 3.14944 2.73151 1.91279 1.91082 2.05940 2.05720 2.05848 2.06565 2.05683 2.06270 1.71102 1.76327 2.01527 1.84195 2.01797 1.82835 1.97297 2.08793 2.00658 2.05439 1.98072 1.85346 1.91641 1.92785 1.92238 1.91578 1.92672 1.92810 1.85121 1.92410 1.91709 1.91698 1.92553 -2.91785 -0.72736 1.46509 3.02763 0.94964 -1.17930 1.40960 -0.77907 -2.96275 -2.89946 0.97819 1.53065 -0.87488 -0.68112 -3.08666 -1.13458 3.07197 0.98740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.000845 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.556174e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1163 1.8426 1.622 1.4834 1.6666 1.4454 1.0122 1.0112 1.0898 1.0886 1.0893 1.0931 1.0884 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 98.0354 101.0219 115.4722 105.5334 115.6239 104.7572 113.0411 119.6354 114.965 117.7037 113.4887 106.1949 109.8016 110.4553 110.1431 109.7682 110.3954 110.4721 106.0672 110.2441 109.841 109.834 110.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -167.204 -41.6961 83.922 173.4802 54.4217 -67.5583 80.7644 -44.6418 -169.7575 -166.1165 56.0639 87.7177 -50.1018 -39.0103 -176.8299 -65.0311 175.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0110855676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2127,-.8055,.3229;.4322,.4093,-.0872;1.6047,-.6937,-.0033;.3653,1.2,-1.3306;.6046,1.3378,1.2735;-2.5227,.4049,-.0271;1.8405,-1.532,-1.1294;1.1754,2.1645,1.1892;.6655,.8911,2.1738;-3.4724,-.1021,.1271;-2.4595,.7494,-1.0553;-2.4566,1.2516,.6516;1.0039,-2.2129,-1.3012;2.7308,-2.1169,-.9107;2.0086,-.9464,-2.0338; 0.000000 2.085586 0.000000 2.838502 1.612008 0.000000 3.040704 1.475047 2.623722 0.000000 2.966495 1.656285 2.599538 2.618776 0.000000 1.817543 2.955537 4.271232 3.266790 3.513155 0.000000 3.458173 2.614986 1.423474 3.111293 3.941694 4.899383 0.000000 3.908275 2.293918 3.126602 2.817110 1.008178 4.272248 4.413828 0.000000 3.135605 2.323440 2.851933 3.530774 1.006805 3.904499 4.261771 1.688499 0.000000 2.374708 3.943787 5.113179 4.306763 4.473210 1.087511 5.643609 5.279004 4.722029 0.000000 2.423125 3.068360 4.439289 2.873678 3.893393 1.086275 4.868263 4.500325 4.495864 1.774630 0.000000 2.426271 3.098450 4.550572 3.448908 3.124954 1.087174 5.420807 3.783416 3.492078 1.771812 1.779270 0.000000 3.087403 2.945676 2.086493 3.472267 4.404117 4.573127 1.092266 5.039165 4.671700 5.151068 4.564140 5.271779 0.000000 4.335084 3.513366 2.029023 4.095558 4.607250 5.894024 1.087472 5.015909 4.777846 6.604268 5.930909 6.379405 1.773021 0.000000 3.993817 2.848234 2.085587 2.793191 4.257605 5.136695 1.090424 4.556254 4.783710 5.951801 4.878222 5.655144 1.774854 1.775607 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.0884,-.9528,-.5031;-.2899,.4892,.1055;-1.6308,-.1391,-.5314;-.3284,.7861,1.5498;.0619,1.8113,-.8281;2.5239,-.3525,.4363;-2.2964,-1.1866,.1658;-.3122,2.6958,-.5212;.1063,1.7134,-1.8292;3.3448,-1.036,.2324;2.3101,-.3515,1.5013;2.8045,.6473,.1143;-1.6952,-2.0984,.1832;-3.2228,-1.3864,-.3675;-2.5275,-.8983,1.1917; 2.5165808 1.4866908 1.2643726 -88.85472 -77.17317 -19.15972 -19.08584 -14.33103 -10.23015 -10.20270 -7.94258 -6.65739 -5.90601 -5.90273 -5.89654 -4.81968 -4.81862 -4.81789 -1.07678 -0.98488 -0.90189 -0.79787 -0.72464 -0.66622 -0.58347 -0.53727 -0.52337 -0.48611 -0.47358 -0.45163 -0.43791 -0.41866 -0.40074 -0.36701 -0.35641 -0.32255 -0.31401 -0.29793 -0.29666 -0.25664 -0.01491 -0.00082 0.01051 0.02551 0.02632 0.04163 0.04375 0.05195 0.05792 0.05928 0.06962 0.08400 0.08585 0.09119 0.09345 0.10411 0.10941 0.11643 0.12044 0.12474 0.12882 0.14060 0.14941 0.15486 0.17081 0.17784 0.19191 0.20082 0.20818 0.21313 0.22433 0.23178 0.24771 0.26688 0.27192 0.28602 0.29347 0.29743 0.31037 0.31339 0.31411 0.32536 0.33635 0.34624 0.35361 0.37958 0.38295 0.39727 0.42980 0.44858 0.46953 0.48335 0.49696 0.53152 0.53730 0.55574 0.60713 0.61075 0.63069 0.63563 0.66354 0.69180 0.70333 0.71439 0.73180 0.73764 0.76858 0.78806 0.80601 0.83313 0.84543 0.85866 0.87816 0.90353 0.94681 0.97709 1.01091 1.02405 1.05632 1.06035 1.09862 1.11576 1.12421 1.15652 1.16885 1.17991 1.19333 1.21767 1.23385 1.27255 1.33426 1.44178 1.44921 1.46872 1.53820 1.54586 1.55495 1.56586 1.57129 1.58112 1.62097 1.63024 1.64362 1.66325 1.68958 1.69669 1.71283 1.76613 1.79574 1.80646 1.82954 1.87110 1.91564 1.94372 1.98593 2.00189 2.02758 2.03271 2.11570 2.17113 2.19769 2.20462 2.40186 2.41301 2.41686 2.44458 2.46288 2.47639 2.49659 2.50026 2.51857 2.52739 2.52949 2.58584 2.60757 2.65350 2.76388 2.77997 2.84127 2.86560 2.87742 2.88515 2.93569 2.97687 2.98744 3.02961 3.06849 3.11245 3.13941 3.18579 3.32777 3.58960 3.73464 3.74004 3.77422 3.80570 3.89602 4.01632 4.29190 4.71495 4.98613 5.01644 5.06064 5.10145 5.24558 5.49528 7.21403 7.91168 13.91991 13.99167 14.09446 17.32752 17.42494 17.45152 23.90314 23.90948 35.54432 49.88116 49.91327 163.32208 189.09065 1-A. 0.2077 0.0309 -2.1787 2.1888 -50.2498 -52.5823 -62.2971 1.3459 0.9056 -5.7565 4.7933 2.4608 -7.2540 1.3459 0.9056 -5.7565 -1.7850 20.9404 -13.8353 -10.1949 -11.4893 7.3648 -0.0782 1.7824 -6.8877 0.7791 -726.5310 -356.0288 -245.6786 6.9070 1.1789 -9.3170 -13.5365 6.9549 -24.7618 -189.4323 -176.9853 -105.8990 0.6653 2.6086 3.8381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; 0.000000 2.116308 0.000000 2.902110 1.622015 0.000000 3.062616 1.483419 2.629178 0.000000 3.024155 1.666625 2.604949 2.629344 0.000000 1.842626 2.994032 4.328145 3.247268 3.638747 0.000000 3.545528 2.653074 1.445425 3.137869 3.973101 4.947847 0.000000 3.963724 2.286090 3.077777 2.812724 1.012203 4.409234 4.383193 0.000000 3.198372 2.316682 2.821736 3.533994 1.011164 4.075507 4.258161 1.692004 0.000000 2.388100 3.976123 5.161635 4.270249 4.622698 1.089785 5.663236 5.442174 4.933961 0.000000 2.437096 3.037931 4.412333 2.782322 3.941113 1.088622 4.836959 4.551992 4.581981 1.786005 0.000000 2.446374 3.185287 4.659746 3.481393 3.311542 1.089296 5.520758 4.004349 3.729160 1.782466 1.788345 0.000000 3.153281 2.955205 2.095069 3.465082 4.425560 4.587301 1.093094 5.007561 4.670890 5.131267 4.511255 5.326726 0.000000 4.401749 3.538280 2.035869 4.126439 4.616787 5.937257 1.088427 4.962383 4.739430 6.621118 5.897291 6.474892 1.785262 0.000000 4.089164 2.887259 2.091069 2.826921 4.273397 5.178282 1.091538 4.503411 4.765731 5.959763 4.841219 5.746582 1.787729 1.789247 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1505,-.9026,-.5732;-.2985,.4837,.1029;-1.6553,-.1643,-.5056;-.3074,.7353,1.5648;-.0479,1.865,-.7953;2.5572,-.336,.4734;-2.2945,-1.2622,.1837;-.5128,2.6929,-.4445;-.0774,1.7826,-1.8026;3.3633,-1.0515,.3125;2.2605,-.3349,1.5208;2.8813,.6586,.1696;-1.6485,-2.144,.18;-3.2094,-1.4721,-.3674;-2.5278,-.9783,1.2115; 2.4684759 1.4432579 1.2355914 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= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 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= 218 RedAO= T EigKep= 2.19D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 8.17210399e-02 1.21698453e-02 -8.57172460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 -0.003819460 -0.010234942 0.002609931 -0.001409058 0.000011372 0.006789117 0.004233828 0.003320414 0.005430885 0.001093577 0.005181462 -0.007732245 0.000657485 0.004481234 0.001384410 -0.005927363 0.004505578 -0.001403752 0.004413772 -0.009345678 -0.010031975 0.001598589 0.002150805 -0.000972409 0.000105302 -0.002427624 0.002027801 -0.001327788 -0.001351434 0.000388731 0.000582966 0.000475537 -0.001906314 0.000314145 0.001429515 0.001333902 -0.001706584 -0.000246290 0.000961187 0.001153695 -0.000232766 0.001422811 0.000036895 0.002282817 -0.000302080 0.010234942 0.003801818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1025.99467153808 -1025.99467215752 -0.000000619439 -1025.99467215562 0.000000001901 -1025.99467216621 -0.000000010588 -1025.99467216646 -0.000000000251 -1025.99467216655 -0.000000000095 -1025.99467216654 0.000000000013 -1025.99467217 7 1.023828434645e+03 -3.456939184009e+03 8.939903088401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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) PT6119.200S 2024-05-16T19:18:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.103290 0.335614 -0.200016 -0.351361 -0.597259 -0.644770 -0.284672 0.283732 0.275718 0.175833 0.215698 0.196586 0.158091 0.155815 0.177702 -0.00000 -88.85744 -77.17552 -19.15926 -19.08626 -14.33228 -10.23300 -10.20507 -7.94431 -6.65892 -5.90782 -5.90461 -5.89825 -4.82125 -4.82018 -4.81946 -1.06841 -0.98100 -0.90008 -0.79185 -0.72299 -0.66461 -0.58100 -0.53466 -0.51854 -0.48234 -0.47050 -0.45048 -0.43693 -0.41895 -0.39940 -0.36643 -0.35587 -0.32171 -0.31333 -0.29815 -0.29490 -0.25721 -0.01673 -0.00434 0.00976 0.02071 0.02487 0.04057 0.04308 0.05227 0.05687 0.05826 0.06833 0.08191 0.08431 0.08770 0.09061 0.10279 0.10608 0.11416 0.12136 0.12405 0.12827 0.14083 0.14739 0.15392 0.16789 0.17700 0.19134 0.19967 0.20191 0.21043 0.22395 0.22887 0.24576 0.26431 0.26883 0.28664 0.29289 0.29524 0.31083 0.31192 0.31556 0.32444 0.33478 0.34759 0.35199 0.37603 0.38434 0.39328 0.42538 0.44665 0.46985 0.48361 0.49331 0.52548 0.53229 0.55181 0.60654 0.60990 0.62801 0.63102 0.66057 0.68588 0.70004 0.70884 0.72949 0.73709 0.76986 0.78742 0.80143 0.82735 0.84067 0.85113 0.87918 0.89622 0.94142 0.97280 1.00337 1.01729 1.05306 1.05546 1.08913 1.11135 1.12138 1.15528 1.16834 1.17782 1.19332 1.21791 1.22968 1.27625 1.34071 1.43297 1.43865 1.46463 1.53006 1.53646 1.54656 1.56072 1.56859 1.57414 1.61507 1.62809 1.63640 1.65829 1.68837 1.69912 1.71269 1.75773 1.79069 1.80055 1.83115 1.86635 1.90936 1.93307 1.97540 1.98239 2.00525 2.01333 2.11295 2.16361 2.19087 2.19805 2.40422 2.41376 2.42874 2.44109 2.46597 2.47834 2.49563 2.50177 2.51445 2.52772 2.53392 2.58506 2.59946 2.63399 2.75295 2.76878 2.83940 2.86156 2.87288 2.88207 2.92931 2.96638 2.96885 3.01816 3.05091 3.08636 3.12241 3.15575 3.31180 3.57660 3.72637 3.73336 3.77008 3.80102 3.90414 3.99872 4.27559 4.69935 4.98542 5.01640 5.06162 5.09890 5.23466 5.46126 7.20188 7.89545 13.91944 13.97559 14.06963 17.32429 17.41921 17.44399 23.89104 23.89908 35.53364 49.87772 49.91021 163.30586 189.07310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.101669 0.336578 -0.219154 -0.375510 -0.567103 -0.643510 -0.274169 0.282691 0.268951 0.176303 0.219428 0.196216 0.160941 0.157811 0.178858 -0.00000 -3.07785872e-02 -3.99469673e-02 -8.07273095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0782 -0.1015 -2.0519 2.0559 -50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653 5.0168 2.4795 -7.4964 0.7563 1.3800 -5.4653 -1.1945 18.8795 -13.5518 -13.0452 -11.3313 8.0494 -1.5204 1.7377 -5.7622 1.4059 -743.2093 -365.9491 -253.8053 8.7815 1.9693 -15.0045 -11.2847 9.0088 -24.2476 -189.6836 -181.6608 -107.2197 0.3038 4.2912 2.0378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1025.9946722 4.033E-9 1.139E-5 3.6753288,-1.6192711,-2.0560577,-0.8363395,0.6625497,5.5451282 C01 [X(C2H8N1O2P1S1)] 0.1185462 -0.3524576 0.7182989 -0.000001007 0.000030975 -0.000015815 -0.000035949 -0.000016608 0.000023551 0.000017706 0.000002142 0.000006501 -0.000002436 0.000000454 -0.000007883 0.000004553 -0.000007564 -0.000011359 0.000027182 -0.000022630 0.000001988 -0.000001323 -0.000006487 -0.000012604 0.000007458 -0.000000911 0.000006207 0.000000242 0.000002600 0.000005952 -0.000004714 0.000004685 0.000001986 -0.000001046 0.000008913 -0.000000457 -0.000004058 0.000009630 0.000000294 -0.000003333 -0.000001972 0.000000316 -0.000001624 -0.000003610 0.000000649 -0.000001649 0.000000386 0.000000676 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; Gaussian 16 GINC-BELVIS7 APULGAR Optimization Methamidophos CONF2 gas EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; Optimization Methamidophos CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1163 1.8426 1.622 1.4834 1.6666 1.4454 1.0122 1.0112 1.0898 1.0886 1.0893 1.0931 1.0884 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 98.0354 101.0219 115.4722 105.5334 115.6239 104.7572 113.0411 119.6354 114.965 117.7037 113.4887 106.1949 109.8016 110.4553 110.1431 109.7682 110.3954 110.4721 106.0672 110.2441 109.841 109.834 110.3236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -167.204 -41.6961 83.922 173.4802 54.4217 -67.5583 80.7644 -44.6418 -169.7575 -166.1165 56.0639 87.7177 -50.1018 -39.0103 -176.8299 -65.0311 175.9862 56.5498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00188 0.00247 0.00547 0.00780 0.00874 0.07574 0.07946 0.08093 0.08490 0.08570 0.08627 0.10205 0.10996 0.11305 0.12081 0.12595 0.13275 0.13745 0.14779 0.14797 0.17197 0.17723 0.18565 0.18939 0.20497 0.25916 0.30632 0.32505 0.33334 0.34020 0.34097 0.34297 0.34834 0.34906 0.37146 0.46133 0.46586 0.61299 Angle between quadratic step and forces= 75.11 degrees. 1 2 0.00066259 0.00000025 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.99924 3.48206 3.06516 2.80326 3.14947 2.73146 1.91279 1.91082 2.05939 2.05720 2.05847 2.06565 2.05683 2.06271 1.71104 1.76316 2.01537 1.84191 2.01802 1.82836 1.97294 2.08803 2.00652 2.05432 1.98075 1.85345 1.91640 1.92781 1.92236 1.91582 1.92676 1.92810 1.85122 1.92412 1.91709 1.91696 1.92551 -2.91826 -0.72773 1.46472 3.02780 0.94984 -1.17912 1.40960 -0.77915 -2.96283 -2.89928 0.97850 1.53096 -0.87444 -0.68086 -3.08626 -1.13501 3.07154 0.98698 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00013 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00017 -0.00013 0.00006 -0.00011 -0.00004 0.00006 -0.00009 0.00009 0.00006 -0.00006 0.00001 0.00004 0.00009 0.00001 -0.00006 -0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00079 0.00070 0.00075 -0.00041 -0.00044 -0.00043 -0.00013 -0.00003 -0.00001 -0.00081 -0.00089 -0.00101 -0.00109 -0.00088 -0.00097 -0.00037 -0.00035 -0.00037 -0.00017 -0.00013 0.00006 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00017 -0.00013 0.00006 -0.00011 -0.00004 0.00006 -0.00009 0.00009 0.00006 -0.00006 0.00001 0.00004 0.00009 0.00001 -0.00006 -0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00079 0.00070 0.00075 -0.00041 -0.00044 -0.00043 -0.00013 -0.00003 -0.00001 -0.00081 -0.00089 -0.00101 -0.00109 -0.00088 -0.00097 -0.00037 -0.00035 -0.00037 3.99908 3.48192 3.06523 2.80328 3.14945 2.73150 1.91279 1.91083 2.05941 2.05720 2.05849 2.06565 2.05683 2.06271 1.71106 1.76334 2.01524 1.84197 2.01791 1.82832 1.97300 2.08794 2.00660 2.05438 1.98069 1.85346 1.91644 1.92790 1.92237 1.91575 1.92668 1.92808 1.85121 1.92410 1.91709 1.91699 1.92553 -2.91747 -0.72703 1.46547 3.02739 0.94940 -1.17954 1.40947 -0.77918 -2.96284 -2.90009 0.97761 1.52996 -0.87553 -0.68174 -3.08723 -1.13537 3.07118 0.98661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.002007 0.000663 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.825524e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 513.1368398440 15 15 15 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 -0.0110714871 0.000000 2.116308 0.000000 2.902110 1.622015 0.000000 3.062616 1.483419 2.629178 0.000000 3.024155 1.666625 2.604949 2.629344 0.000000 1.842626 2.994032 4.328145 3.247268 3.638747 0.000000 3.545528 2.653074 1.445425 3.137869 3.973101 4.947847 0.000000 3.963724 2.286090 3.077777 2.812724 1.012203 4.409234 4.383193 0.000000 3.198372 2.316682 2.821736 3.533994 1.011164 4.075507 4.258161 1.692004 0.000000 2.388100 3.976123 5.161635 4.270249 4.622698 1.089785 5.663236 5.442174 4.933961 0.000000 2.437096 3.037931 4.412333 2.782322 3.941113 1.088622 4.836959 4.551992 4.581981 1.786005 0.000000 2.446374 3.185287 4.659746 3.481393 3.311542 1.089296 5.520758 4.004349 3.729160 1.782466 1.788345 0.000000 3.153281 2.955205 2.095069 3.465082 4.425560 4.587301 1.093094 5.007561 4.670890 5.131267 4.511255 5.326726 0.000000 4.401749 3.538280 2.035869 4.126439 4.616787 5.937257 1.088427 4.962383 4.739430 6.621118 5.897291 6.474892 1.785262 0.000000 4.089164 2.887259 2.091069 2.826921 4.273397 5.178282 1.091538 4.503411 4.765731 5.959763 4.841219 5.746582 1.787729 1.789247 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1505,-.9026,-.5732;-.2985,.4837,.1029;-1.6553,-.1643,-.5056;-.3074,.7353,1.5648;-.0479,1.865,-.7953;2.5572,-.336,.4734;-2.2945,-1.2622,.1837;-.5128,2.6929,-.4445;-.0774,1.7826,-1.8026;3.3633,-1.0515,.3125;2.2605,-.3349,1.5208;2.8813,.6586,.1696;-1.6485,-2.144,.18;-3.2094,-1.4721,-.3674;-2.5278,-.9783,1.2115; 2.4684759 1.4432579 1.2355914 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= 218 RedAO= T EigKep= 2.19D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1025.99467216654 -1025.99467217 1 1.023828433056e+03 -3.456939187815e+03 8.939903142357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4618 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=310186300. 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= 23871 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.40D-14 2.08D-09 XBig12= 6.93D+01 1.96D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.40D-14 2.08D-09 XBig12= 1.31D+01 4.83D-01. 45 vectors produced by pass 2 Test12= 1.40D-14 2.08D-09 XBig12= 1.18D-01 4.33D-02. 45 vectors produced by pass 3 Test12= 1.40D-14 2.08D-09 XBig12= 5.53D-04 3.63D-03. 45 vectors produced by pass 4 Test12= 1.40D-14 2.08D-09 XBig12= 2.09D-06 1.47D-04. 34 vectors produced by pass 5 Test12= 1.40D-14 2.08D-09 XBig12= 2.80D-09 4.99D-06. 9 vectors produced by pass 6 Test12= 1.40D-14 2.08D-09 XBig12= 3.26D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.08D-09 XBig12= 3.41D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.293 -1.620 79.373 -0.211 0.949 72.715 121.598 -5.999 111.695 -0.830 6.547 113.768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2924.300S 2024-05-16T19:20:37.000 -88.85744 -77.17552 -19.15926 -19.08626 -14.33228 -10.23300 -10.20507 -7.94431 -6.65892 -5.90782 -5.90461 -5.89825 -4.82125 -4.82018 -4.81946 -1.06841 -0.98100 -0.90008 -0.79185 -0.72299 -0.66461 -0.58100 -0.53466 -0.51854 -0.48234 -0.47050 -0.45048 -0.43693 -0.41895 -0.39940 -0.36643 -0.35587 -0.32171 -0.31333 -0.29815 -0.29490 -0.25721 -0.01673 -0.00434 0.00976 0.02071 0.02487 0.04057 0.04308 0.05227 0.05687 0.05826 0.06833 0.08191 0.08431 0.08770 0.09061 0.10279 0.10608 0.11416 0.12136 0.12405 0.12827 0.14083 0.14739 0.15392 0.16789 0.17700 0.19134 0.19967 0.20191 0.21043 0.22395 0.22887 0.24576 0.26431 0.26883 0.28664 0.29289 0.29524 0.31083 0.31192 0.31556 0.32444 0.33478 0.34759 0.35199 0.37603 0.38434 0.39328 0.42538 0.44665 0.46985 0.48361 0.49331 0.52548 0.53229 0.55181 0.60654 0.60990 0.62801 0.63102 0.66057 0.68588 0.70004 0.70884 0.72949 0.73709 0.76986 0.78742 0.80143 0.82735 0.84067 0.85113 0.87918 0.89622 0.94142 0.97280 1.00337 1.01729 1.05306 1.05546 1.08913 1.11135 1.12138 1.15528 1.16834 1.17782 1.19332 1.21791 1.22968 1.27625 1.34071 1.43297 1.43865 1.46463 1.53006 1.53646 1.54656 1.56072 1.56859 1.57414 1.61507 1.62809 1.63640 1.65829 1.68837 1.69912 1.71269 1.75773 1.79069 1.80055 1.83115 1.86635 1.90936 1.93307 1.97540 1.98239 2.00525 2.01333 2.11295 2.16361 2.19087 2.19805 2.40422 2.41376 2.42874 2.44109 2.46597 2.47834 2.49563 2.50177 2.51445 2.52772 2.53392 2.58506 2.59946 2.63399 2.75295 2.76878 2.83940 2.86156 2.87288 2.88207 2.92931 2.96638 2.96885 3.01816 3.05091 3.08636 3.12241 3.15575 3.31180 3.57660 3.72637 3.73336 3.77008 3.80102 3.90414 3.99872 4.27559 4.69935 4.98542 5.01640 5.06162 5.09890 5.23466 5.46126 7.20188 7.89545 13.91944 13.97559 14.06963 17.32429 17.41921 17.44399 23.89104 23.89908 35.53364 49.87772 49.91021 163.30586 189.07310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.101669 0.336577 -0.219153 -0.375510 -0.567103 -0.643511 -0.274169 0.282691 0.268951 0.176303 0.219428 0.196216 0.160941 0.157811 0.178858 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S P O O N C C 0.101669 0.336577 -0.219153 -0.375510 -0.015460 -0.051564 0.223441 -0.00000 -3.07795946e-02 -3.99471660e-02 -8.07272818e-01 9.32926988e+01 -1.61979340e+00 7.93728534e+01 -2.11277344e-01 9.49455972e-01 7.27147841e+01 -7.8544 -0.0044 -0.0038 -0.0031 0.9564 5.4054 55.2611 91.7144 104.4960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2334 91.7128 104.4950 129.5742 159.9070 182.9914 205.1688 284.6502 315.6004 360.4921 377.0443 467.2039 487.5118 534.1024 680.6306 758.3584 880.4940 986.9241 988.3215 994.6760 1040.7015 1173.0658 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0.034314 0.079011 0.100000e+01 0.000000 0.000000 0.658095e+08 7.818289 18.002275 0.413661e+06 5.616644 12.932801 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0782 -0.1015 -2.0519 2.0559 -50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653 5.0168 2.4795 -7.4964 0.7563 1.3800 -5.4653 -1.1945 18.8795 -13.5518 -13.0452 -11.3313 8.0494 -1.5204 1.7377 -5.7622 1.4059 -743.2092 -365.9491 -253.8053 8.7815 1.9693 -15.0045 -11.2847 9.0088 -24.2476 -189.6836 -181.6608 -107.2197 0.3038 4.2912 2.0378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1025.9946722 3.491E-9 1.137E-5 0.1136306 0.1239212 -1025.870751 -1025.8698068 -1025.9169675 3.6753297,-1.6192709,-2.0560587,-0.8363388,0.6625528,5.5451267 C01 [X(C2H8N1O2P1S1)] 0.1185471 -0.3524579 0.7182984 -0.6075925 -0.1175217 0.0714401 -0.2310683 -0.2703593 -0.009798 0.1091368 0.0444921 -0.2362123 2.4729876 -0.0296226 -0.2633556 0.208307 2.0770486 0.2740446 -0.07268 0.1287791 1.8383897 -1.2125674 0.4898534 0.2738056 0.572121 -1.1305177 -0.4179874 0.2248914 -0.3335555 -0.8292113 -0.8073548 -0.0366337 0.1002292 -0.1267358 -0.8860246 0.2030226 0.0945957 0.2207455 -0.9499342 -0.7199915 -0.0137195 -0.0400998 -0.1480495 -0.819968 -0.3658189 -0.0785127 -0.3749508 -0.8874957 0.1825427 -0.1260933 0.0525454 -0.1800399 0.0944195 0.0114899 0.0591457 -0.0091421 0.0110607 0.3131274 -0.0751653 -0.0687707 -0.2205886 0.5144962 0.2349838 -0.3032725 0.3656453 0.5782388 0.1705276 -0.0994742 -0.0220988 -0.0553969 0.2579237 0.0379836 -0.0434869 -0.0177377 0.159721 0.2449286 -0.0477072 -0.0681309 -0.0262667 0.1605067 0.0290534 -0.0214689 0.0383814 0.1977565 -0.0937397 -0.0248505 0.0025447 -0.0159231 0.0296427 0.0105993 -0.0075149 0.0147665 0.1058422 0.0408154 0.0403614 0.0081103 0.0862761 0.034981 0.0412564 -0.0229093 0.041865 -0.0081878 0.0237988 0.0430682 -0.0255659 0.0960268 -0.0494778 -0.0492327 -0.0231126 -0.0549735 0.0268805 -0.0266086 -0.1164222 -0.0333393 -0.0428168 -0.0144127 -0.0466572 0.0395789 -0.0429965 0.0180833 -0.0552122 0.1152078 0.0003581 0.1014962 0.0034342 -0.0310301 -0.0296377 -0.002473 0.0392031 0.0743384 -0.0012807 0.0123278 -0.0173417 -0.0016925 0.0780906 0.0752471 -0.0188458 -0.0641344 92.691175|-1.0097652|78.9965544|-3.6250535|1.8875755|73.6926068 -0.000001037 0.000030952 -0.000015796 -0.000035826 -0.000016634 0.000023515 0.000017666 0.000002152 0.000006479 -0.000002450 0.000000460 -0.000007894 0.000004535 -0.000007553 -0.000011338 0.000027176 -0.000022646 0.000001958 -0.000001334 -0.000006449 -0.000012548 0.000007454 -0.000000916 0.000006206 0.000000240 0.000002596 0.000005958 -0.000004723 0.000004682 0.000001987 -0.000001045 0.000008915 -0.000000459 -0.000004053 0.000009650 0.000000315 -0.000003327 -0.000001975 0.000000307 -0.000001630 -0.000003612 0.000000638 -0.000001648 0.000000377 0.000000671 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF #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 Methamidophos CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 513.1368398440 15 15 15 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 -0.0110714871 0.000000 2.116308 0.000000 2.902110 1.622015 0.000000 3.062616 1.483419 2.629178 0.000000 3.024155 1.666625 2.604949 2.629344 0.000000 1.842626 2.994032 4.328145 3.247268 3.638747 0.000000 3.545528 2.653074 1.445425 3.137869 3.973101 4.947847 0.000000 3.963724 2.286090 3.077777 2.812724 1.012203 4.409234 4.383193 0.000000 3.198372 2.316682 2.821736 3.533994 1.011164 4.075507 4.258161 1.692004 0.000000 2.388100 3.976123 5.161635 4.270249 4.622698 1.089785 5.663236 5.442174 4.933961 0.000000 2.437096 3.037931 4.412333 2.782322 3.941113 1.088622 4.836959 4.551992 4.581981 1.786005 0.000000 2.446374 3.185287 4.659746 3.481393 3.311542 1.089296 5.520758 4.004349 3.729160 1.782466 1.788345 0.000000 3.153281 2.955205 2.095069 3.465082 4.425560 4.587301 1.093094 5.007561 4.670890 5.131267 4.511255 5.326726 0.000000 4.401749 3.538280 2.035869 4.126439 4.616787 5.937257 1.088427 4.962383 4.739430 6.621118 5.897291 6.474892 1.785262 0.000000 4.089164 2.887259 2.091069 2.826921 4.273397 5.178282 1.091538 4.503411 4.765731 5.959763 4.841219 5.746582 1.787729 1.789247 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1505,-.9026,-.5732;-.2985,.4837,.1029;-1.6553,-.1643,-.5056;-.3074,.7353,1.5648;-.0479,1.865,-.7953;2.5572,-.336,.4734;-2.2945,-1.2622,.1837;-.5128,2.6929,-.4445;-.0774,1.7826,-1.8026;3.3633,-1.0515,.3125;2.2605,-.3349,1.5208;2.8813,.6586,.1696;-1.6485,-2.144,.18;-3.2094,-1.4721,-.3674;-2.5278,-.9783,1.2115; 2.4684759 1.4432579 1.2355914 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= 218 RedAO= T EigKep= 2.19D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1025.99467216656 -1025.99467217 1 1.023828436535e+03 -3.456939190556e+03 8.939903134967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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. PT68.300S 2024-05-16T19:20:42.000 -88.85744 -77.17552 -19.15926 -19.08626 -14.33228 -10.23300 -10.20507 -7.94431 -6.65892 -5.90782 -5.90461 -5.89825 -4.82125 -4.82018 -4.81946 -1.06841 -0.98100 -0.90008 -0.79185 -0.72299 -0.66461 -0.58100 -0.53466 -0.51854 -0.48234 -0.47050 -0.45048 -0.43693 -0.41895 -0.39940 -0.36643 -0.35587 -0.32171 -0.31333 -0.29815 -0.29490 -0.25721 -0.01673 -0.00434 0.00976 0.02071 0.02487 0.04057 0.04308 0.05227 0.05687 0.05826 0.06833 0.08191 0.08431 0.08770 0.09061 0.10279 0.10608 0.11416 0.12136 0.12405 0.12827 0.14083 0.14739 0.15392 0.16789 0.17700 0.19134 0.19967 0.20191 0.21043 0.22395 0.22887 0.24576 0.26431 0.26883 0.28664 0.29289 0.29524 0.31083 0.31192 0.31556 0.32444 0.33478 0.34759 0.35199 0.37603 0.38434 0.39328 0.42538 0.44665 0.46985 0.48361 0.49331 0.52548 0.53229 0.55181 0.60654 0.60990 0.62801 0.63102 0.66057 0.68588 0.70004 0.70884 0.72949 0.73709 0.76986 0.78742 0.80143 0.82735 0.84067 0.85113 0.87918 0.89622 0.94142 0.97280 1.00337 1.01729 1.05306 1.05546 1.08913 1.11135 1.12138 1.15528 1.16834 1.17782 1.19332 1.21791 1.22968 1.27625 1.34071 1.43297 1.43865 1.46463 1.53006 1.53646 1.54656 1.56072 1.56859 1.57414 1.61507 1.62809 1.63640 1.65829 1.68837 1.69912 1.71269 1.75773 1.79069 1.80055 1.83115 1.86635 1.90936 1.93307 1.97540 1.98239 2.00525 2.01333 2.11295 2.16361 2.19087 2.19805 2.40422 2.41376 2.42874 2.44109 2.46597 2.47834 2.49563 2.50177 2.51445 2.52772 2.53392 2.58506 2.59946 2.63399 2.75295 2.76878 2.83940 2.86156 2.87288 2.88207 2.92931 2.96638 2.96885 3.01816 3.05091 3.08636 3.12241 3.15575 3.31180 3.57660 3.72637 3.73336 3.77008 3.80102 3.90414 3.99872 4.27559 4.69935 4.98542 5.01640 5.06162 5.09890 5.23466 5.46126 7.20188 7.89545 13.91944 13.97559 14.06963 17.32429 17.41921 17.44399 23.89104 23.89908 35.53364 49.87772 49.91021 163.30586 189.07310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.101669 0.336578 -0.219154 -0.375510 -0.567103 -0.643510 -0.274169 0.282691 0.268951 0.176303 0.219428 0.196216 0.160941 0.157811 0.178858 -0.00000 -0.0782 -0.1015 -2.0519 2.0559 -50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653 5.0168 2.4795 -7.4964 0.7563 1.3800 -5.4653 -1.1945 18.8795 -13.5518 -13.0452 -11.3314 8.0494 -1.5204 1.7377 -5.7622 1.4059 -743.2092 -365.9491 -253.8053 8.7815 1.9693 -15.0045 -11.2847 9.0088 -24.2476 -189.6836 -181.6608 -107.2197 0.3038 4.2912 2.0378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methamidophos CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.9946722 RMSD=4.561e-09 Dipole=0.1185454,-0.3524577,0.7182987 Quadrupole=3.6753281,-1.6192707,-2.0560575,-0.8363391,0.6625488,5.5451299 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.2556957221 -0.7998805391 0.4101581978 0 0.4173471758 0.4134093632 -0.0454914065 0 1.6145589601 -0.6800658371 -0.0015760159 0 0.3125893278 1.1999835366 -1.2988303697 0 0.6602197964 1.3631806979 1.3023170574 0 -2.5766427627 0.3988930835 -0.0516965058 0 1.8449305297 -1.5339586083 -1.1448390731 0 1.2833333645 2.1488827799 1.1646354495 0 0.7908918105 0.8957997887 2.1894090168 0 -3.5190142475 -0.1431808216 0.02395216 0 -2.4224984985 0.7420238183 -1.0732629694 0 -2.5813729343 1.2437361975 0.6358954899 0 0.9913810655 -2.1979578045 -1.3042534211 0 2.7305914574 -2.1209565667 -0.9088071513 0 2.0168637203 -0.9308041236 -2.0382032749 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF #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 Methamidophos CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 513.1368398440 15 15 15 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 -0.0110714871 0.000000 2.116308 0.000000 2.902110 1.622015 0.000000 3.062616 1.483419 2.629178 0.000000 3.024155 1.666625 2.604949 2.629344 0.000000 1.842626 2.994032 4.328145 3.247268 3.638747 0.000000 3.545528 2.653074 1.445425 3.137869 3.973101 4.947847 0.000000 3.963724 2.286090 3.077777 2.812724 1.012203 4.409234 4.383193 0.000000 3.198372 2.316682 2.821736 3.533994 1.011164 4.075507 4.258161 1.692004 0.000000 2.388100 3.976123 5.161635 4.270249 4.622698 1.089785 5.663236 5.442174 4.933961 0.000000 2.437096 3.037931 4.412333 2.782322 3.941113 1.088622 4.836959 4.551992 4.581981 1.786005 0.000000 2.446374 3.185287 4.659746 3.481393 3.311542 1.089296 5.520758 4.004349 3.729160 1.782466 1.788345 0.000000 3.153281 2.955205 2.095069 3.465082 4.425560 4.587301 1.093094 5.007561 4.670890 5.131267 4.511255 5.326726 0.000000 4.401749 3.538280 2.035869 4.126439 4.616787 5.937257 1.088427 4.962383 4.739430 6.621118 5.897291 6.474892 1.785262 0.000000 4.089164 2.887259 2.091069 2.826921 4.273397 5.178282 1.091538 4.503411 4.765731 5.959763 4.841219 5.746582 1.787729 1.789247 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1505,-.9026,-.5732;-.2985,.4837,.1029;-1.6553,-.1643,-.5056;-.3074,.7353,1.5648;-.0479,1.865,-.7953;2.5572,-.336,.4734;-2.2945,-1.2622,.1837;-.5128,2.6929,-.4445;-.0774,1.7826,-1.8026;3.3633,-1.0515,.3125;2.2605,-.3349,1.5208;2.8813,.6586,.1696;-1.6485,-2.144,.18;-3.2094,-1.4721,-.3674;-2.5278,-.9783,1.2115; 2.4684759 1.4432579 1.2355914 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= 218 RedAO= T EigKep= 2.19D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 225 225 225 225 225 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1025.99467216656 -1025.99467217 1 1.023828436535e+03 -3.456939190556e+03 8.939903134967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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 5.4415 227.85 0.0037 0.000 37 38 0.62982 37 39 -0.27635 37 41 -0.12512 -1025.79470083 2 Singlet-A 5.9495 208.39 0.0148 0.000 37 38 0.29118 37 39 0.62888 37 42 0.10359 3 Singlet-A 6.5611 188.97 0.0092 0.000 36 38 0.15637 37 40 0.60732 37 41 0.22215 37 42 0.20417 4 Singlet-A 6.5950 188.00 0.0047 0.000 36 38 -0.35280 37 38 0.10145 37 40 -0.13161 37 41 0.56833 5 Singlet-A 6.6874 185.40 0.0062 0.000 35 38 0.45918 36 38 0.38271 37 40 -0.21519 37 41 0.26185 6 Singlet-A 6.8141 181.95 0.1040 0.000 35 38 0.49090 36 38 -0.40958 37 40 0.15780 37 41 -0.15504 37 43 -0.10761 7 Singlet-A 6.9013 179.65 0.0039 0.000 37 39 -0.10787 37 40 -0.18086 37 41 -0.10118 37 42 0.64704 8 Singlet-A 7.0795 175.13 0.0250 0.000 34 38 -0.27856 35 38 -0.10359 35 39 0.29068 35 41 0.11251 36 39 0.52975 9 Singlet-A 7.1049 174.51 0.0219 0.000 34 38 -0.15646 35 39 0.53277 36 39 -0.37420 37 43 0.12526 10 Singlet-A 7.2029 172.13 0.0125 0.000 33 38 -0.10706 34 38 0.58375 35 39 0.29588 36 39 0.18253 PT1787.200S 2024-05-16T19:22:01.000 -88.85744 -77.17552 -19.15926 -19.08626 -14.33228 -10.23300 -10.20507 -7.94431 -6.65892 -5.90782 -5.90461 -5.89825 -4.82125 -4.82018 -4.81946 -1.06841 -0.98100 -0.90008 -0.79185 -0.72299 -0.66461 -0.58100 -0.53466 -0.51854 -0.48234 -0.47050 -0.45048 -0.43693 -0.41895 -0.39940 -0.36643 -0.35587 -0.32171 -0.31333 -0.29815 -0.29490 -0.25721 -0.01673 -0.00434 0.00976 0.02071 0.02487 0.04057 0.04308 0.05227 0.05687 0.05826 0.06833 0.08191 0.08431 0.08770 0.09061 0.10279 0.10608 0.11416 0.12136 0.12405 0.12827 0.14083 0.14739 0.15392 0.16789 0.17700 0.19134 0.19967 0.20191 0.21043 0.22395 0.22887 0.24576 0.26431 0.26883 0.28664 0.29289 0.29524 0.31083 0.31192 0.31556 0.32444 0.33478 0.34759 0.35199 0.37603 0.38434 0.39328 0.42538 0.44665 0.46985 0.48361 0.49331 0.52548 0.53229 0.55181 0.60654 0.60990 0.62801 0.63102 0.66057 0.68588 0.70004 0.70884 0.72949 0.73709 0.76986 0.78742 0.80143 0.82735 0.84067 0.85113 0.87918 0.89622 0.94142 0.97280 1.00337 1.01729 1.05306 1.05546 1.08913 1.11135 1.12138 1.15528 1.16834 1.17782 1.19332 1.21791 1.22968 1.27625 1.34071 1.43297 1.43865 1.46463 1.53006 1.53646 1.54656 1.56072 1.56859 1.57414 1.61507 1.62809 1.63640 1.65829 1.68837 1.69912 1.71269 1.75773 1.79069 1.80055 1.83115 1.86635 1.90936 1.93307 1.97540 1.98239 2.00525 2.01333 2.11295 2.16361 2.19087 2.19805 2.40422 2.41376 2.42874 2.44109 2.46597 2.47834 2.49563 2.50177 2.51445 2.52772 2.53392 2.58506 2.59946 2.63399 2.75295 2.76878 2.83940 2.86156 2.87288 2.88207 2.92931 2.96638 2.96885 3.01816 3.05091 3.08636 3.12241 3.15575 3.31180 3.57660 3.72637 3.73336 3.77008 3.80102 3.90414 3.99872 4.27559 4.69935 4.98542 5.01640 5.06162 5.09890 5.23466 5.46126 7.20188 7.89545 13.91944 13.97559 14.06963 17.32429 17.41921 17.44399 23.89104 23.89908 35.53364 49.87772 49.91021 163.30586 189.07310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.101669 0.336578 -0.219154 -0.375510 -0.567103 -0.643510 -0.274169 0.282691 0.268951 0.176303 0.219428 0.196216 0.160941 0.157811 0.178858 -0.00000 -0.0782 -0.1015 -2.0519 2.0559 -50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653 5.0168 2.4795 -7.4964 0.7563 1.3800 -5.4653 -1.1945 18.8795 -13.5518 -13.0452 -11.3314 8.0494 -1.5204 1.7377 -5.7622 1.4059 -743.2092 -365.9491 -253.8053 8.7815 1.9693 -15.0045 -11.2847 9.0088 -24.2476 -189.6836 -181.6608 -107.2197 0.3038 4.2912 2.0378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum MethamidophosCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.9946722 RMSD=4.561e-09 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.2556957221 -0.7998805391 0.4101581978 0 0.4173471758 0.4134093632 -0.0454914065 0 1.6145589601 -0.6800658371 -0.0015760159 0 0.3125893278 1.1999835366 -1.2988303697 0 0.6602197964 1.3631806979 1.3023170574 0 -2.5766427627 0.3988930835 -0.0516965058 0 1.8449305297 -1.5339586083 -1.1448390731 0 1.2833333645 2.1488827799 1.1646354495 0 0.7908918105 0.8957997887 2.1894090168 0 -3.5190142475 -0.1431808216 0.02395216 0 -2.4224984985 0.7420238183 -1.0732629694 0 -2.5813729343 1.2437361975 0.6358954899 0 0.9913810655 -2.1979578045 -1.3042534211 0 2.7305914574 -2.1209565667 -0.9088071513 0 2.0168637203 -0.9308041236 -2.0382032749 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.2557,-.7999,.4102;.4173,.4134,-.0455;1.6146,-.6801,-.0016;.3126,1.2,-1.2988;.6602,1.3632,1.3023;-2.5766,.3989,-.0517;1.8449,-1.534,-1.1448;1.2833,2.1489,1.1646;.7909,.8958,2.1894;-3.519,-.1432,.024;-2.4225,.742,-1.0733;-2.5814,1.2437,.6359;.9914,-2.198,-1.3043;2.7306,-2.121,-.9088;2.0169,-.9308,-2.0382; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF #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 Methamidophos CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 403 A 361 A 361 522 403 37 37 513.1368398440 15 15 15 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 -0.0110714871 0.000000 2.116308 0.000000 2.902110 1.622015 0.000000 3.062616 1.483419 2.629178 0.000000 3.024155 1.666625 2.604949 2.629344 0.000000 1.842626 2.994032 4.328145 3.247268 3.638747 0.000000 3.545528 2.653074 1.445425 3.137869 3.973101 4.947847 0.000000 3.963724 2.286090 3.077777 2.812724 1.012203 4.409234 4.383193 0.000000 3.198372 2.316682 2.821736 3.533994 1.011164 4.075507 4.258161 1.692004 0.000000 2.388100 3.976123 5.161635 4.270249 4.622698 1.089785 5.663236 5.442174 4.933961 0.000000 2.437096 3.037931 4.412333 2.782322 3.941113 1.088622 4.836959 4.551992 4.581981 1.786005 0.000000 2.446374 3.185287 4.659746 3.481393 3.311542 1.089296 5.520758 4.004349 3.729160 1.782466 1.788345 0.000000 3.153281 2.955205 2.095069 3.465082 4.425560 4.587301 1.093094 5.007561 4.670890 5.131267 4.511255 5.326726 0.000000 4.401749 3.538280 2.035869 4.126439 4.616787 5.937257 1.088427 4.962383 4.739430 6.621118 5.897291 6.474892 1.785262 0.000000 4.089164 2.887259 2.091069 2.826921 4.273397 5.178282 1.091538 4.503411 4.765731 5.959763 4.841219 5.746582 1.787729 1.789247 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1505,-.9026,-.5732;-.2985,.4837,.1029;-1.6553,-.1643,-.5056;-.3074,.7353,1.5648;-.0479,1.865,-.7953;2.5572,-.336,.4734;-2.2945,-1.2622,.1837;-.5128,2.6929,-.4445;-.0774,1.7826,-1.8026;3.3633,-1.0515,.3125;2.2605,-.3349,1.5208;2.8813,.6586,.1696;-1.6485,-2.144,.18;-3.2094,-1.4721,-.3674;-2.5278,-.9783,1.2115; 2.4684759 1.4432579 1.2355914 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= 361 RedAO= T EigKep= 1.47D-04 NBF= 361 NBsUse= 361 1.00D-06 EigRej= -1.00D+00 NBFU= 361 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= 403 403 403 403 403 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1025.99716214653 -1026.02524360541 -0.028081458873 -1026.05130975823 -0.026066152824 -1026.05424844910 -0.002938690872 -1026.05432362512 -0.000075176021 -1026.05433922530 -0.000015600173 -1026.05434001723 -0.000000791937 -1026.05434010083 -0.000000083596 -1026.05434011253 -0.000000011696 -1026.05434011295 -0.000000000426 -1026.05434011302 -0.000000000067 -1026.05434011 11 1.023638969808e+03 -3.457270168104e+03 8.944510898260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246394438 LenY= 4246231588 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. PT1579S 2024-05-16T19:23:07.000 -88.85515 -77.15965 -19.15851 -19.08255 -14.32909 -10.22977 -10.20203 -7.94103 -6.63911 -5.90412 -5.90124 -5.89592 -4.80194 -4.80106 -4.79950 -1.06138 -0.97129 -0.89497 -0.78700 -0.71856 -0.66038 -0.57594 -0.53107 -0.51351 -0.47889 -0.46815 -0.44789 -0.43532 -0.41511 -0.39515 -0.36350 -0.35411 -0.32028 -0.31263 -0.29664 -0.29345 -0.25650 -0.01684 -0.00597 0.00955 0.02115 0.02391 0.03946 0.04162 0.04863 0.05474 0.05715 0.06457 0.07881 0.08287 0.08457 0.08835 0.09920 0.10378 0.11332 0.11819 0.12148 0.12577 0.13600 0.14295 0.15021 0.16282 0.17081 0.18621 0.19265 0.19670 0.20103 0.20844 0.22055 0.23286 0.24424 0.24802 0.25183 0.26723 0.27130 0.27581 0.28420 0.29427 0.29911 0.30164 0.30742 0.31743 0.32594 0.33010 0.34413 0.35187 0.35805 0.37041 0.38430 0.39008 0.40883 0.41594 0.43503 0.45244 0.45597 0.46315 0.47475 0.48225 0.49774 0.50518 0.52229 0.52505 0.54790 0.56501 0.57463 0.58373 0.60427 0.61193 0.62091 0.63629 0.64463 0.64864 0.66582 0.67614 0.69181 0.69948 0.71082 0.74453 0.75959 0.77089 0.78744 0.79897 0.80790 0.82665 0.82876 0.84539 0.85825 0.86190 0.87516 0.89624 0.90747 0.93067 0.94458 0.95960 0.96205 0.99055 0.99923 1.01887 1.02209 1.02373 1.03913 1.04916 1.05411 1.06814 1.08287 1.08716 1.09151 1.09957 1.11344 1.12526 1.12991 1.15253 1.15974 1.18793 1.18912 1.19088 1.20653 1.20823 1.21991 1.23780 1.25197 1.26397 1.30537 1.30717 1.32206 1.33618 1.34315 1.36884 1.37844 1.39291 1.42883 1.43437 1.45101 1.46889 1.47670 1.48326 1.49294 1.50026 1.56128 1.57840 1.64097 1.65509 1.66237 1.70698 1.73334 1.75220 1.78754 1.80750 1.82797 1.84339 1.87762 1.88499 1.92512 1.93837 1.95941 1.96409 1.98935 2.01194 2.04150 2.05464 2.06364 2.09473 2.09844 2.12598 2.15189 2.15902 2.19692 2.20957 2.26038 2.30791 2.33210 2.36666 2.40470 2.42173 2.43423 2.48600 2.61717 2.66046 2.69374 2.71848 2.73146 2.75714 2.77582 2.78821 2.80212 2.91205 2.93566 2.93940 3.00030 3.01271 3.07180 3.10780 3.11456 3.15162 3.16616 3.29347 3.31175 3.33136 3.33943 3.34447 3.35667 3.43158 3.50407 3.51315 3.51948 3.54090 3.54879 3.55245 3.58381 3.59212 3.60994 3.63122 3.66390 3.70380 3.71624 3.75269 3.78155 3.82467 3.84967 3.88137 3.93427 3.96436 3.99478 4.06664 4.11414 4.16111 4.21428 4.22817 4.23786 4.24606 4.25415 4.28092 4.29516 4.37158 4.38695 4.39117 4.40251 4.42520 4.45153 4.47178 4.47954 4.49916 4.55453 4.63772 4.68392 4.74127 4.76475 4.80367 4.84473 4.90284 4.98126 5.01871 5.03314 5.07955 5.09033 5.09357 5.11896 5.19890 5.21716 5.23778 5.26766 5.29154 5.33700 5.38122 5.39445 5.53954 5.57037 5.62389 5.62659 5.68280 5.70521 5.71807 5.73569 5.78260 5.82589 5.90032 5.97778 6.11486 6.22332 6.25855 6.39915 7.15129 7.16741 7.26266 7.32830 7.46225 7.77133 7.80183 7.91692 7.92123 8.08511 8.15501 8.21303 10.24235 10.27733 10.50564 10.65397 10.94535 14.16718 14.22678 14.33029 14.38053 14.39443 14.40508 14.42414 14.47335 14.50518 14.54273 14.69325 14.89095 15.09824 17.45058 17.70014 17.85350 24.15151 24.25865 35.69997 50.09720 50.13483 164.23362 189.26054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H -0.331491 1.162349 -0.521909 -0.555321 -0.603670 -0.476402 -0.115252 0.195561 0.195107 0.171142 0.209439 0.186049 0.166282 0.147180 0.170938 -0.00000 -0.0664 -0.0714 -2.1172 2.1194 -49.7514 -52.2863 -61.7056 0.7326 1.5413 -5.2979 4.8297 2.2948 -7.1245 0.7326 1.5413 -5.2979 -1.8149 19.0135 -12.8793 -12.2527 -10.3757 7.3223 -1.6839 1.9523 -5.8262 1.2973 -744.5897 -365.9531 -250.5139 7.5198 3.3073 -14.6865 -10.8961 8.9619 -23.0593 -190.6676 -180.6803 -106.6203 0.4545 4.1546 1.8958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methamidophos CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0543401 RMSD=5.426e-09 Dipole=0.1204656,-0.3507033,0.7468648 Quadrupole=3.5717841,-1.5971059,-1.9746782,-0.8895646,0.7802542,5.2963241 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.2556957221 -0.7998805391 0.4101581978 0 0.4173471758 0.4134093632 -0.0454914065 0 1.6145589601 -0.6800658371 -0.0015760159 0 0.3125893278 1.1999835366 -1.2988303697 0 0.6602197964 1.3631806979 1.3023170574 0 -2.5766427627 0.3988930835 -0.0516965058 0 1.8449305297 -1.5339586083 -1.1448390731 0 1.2833333645 2.1488827799 1.1646354495 0 0.7908918105 0.8957997887 2.1894090168 0 -3.5190142475 -0.1431808216 0.02395216 0 -2.4224984985 0.7420238183 -1.0732629694 0 -2.5813729343 1.2437361975 0.6358954899 0 0.9913810655 -2.1979578045 -1.3042534211 0 2.7305914574 -2.1209565667 -0.9088071513 0 2.0168637203 -0.9308041236 -2.0382032749