Gaussian 16 GINC-BELVIS10 APULGAR Optimization Methamidophos CONF8 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:-1.5041,.1111,-.3577;.493,.528,.0521;1.2504,-.8915,.1374;.9944,1.4897,-.9458;.535,.8892,1.682;-1.8899,-1.0977,.9433;1.52,-1.584,-1.0743;1.3861,.6525,2.1703;.2205,1.8188,1.9153;-1.3312,-2.0203,.8077;-2.9529,-1.3158,.8644;-1.6803,-.6852,1.9265;2.0593,-2.4904,-.8088;2.1312,-.986,-1.7506;.5945,-1.8584,-1.586; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245918/Gau-279868.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245918/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/gas/CONF8/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 CONF8 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 2.0809 1.8174 1.6112 1.4737 1.6699 1.4214 1.0094 1.0087 1.0871 1.088 1.0866 1.0876 1.0902 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 101.303 106.5639 108.8965 105.0495 116.798 97.3012 120.7411 118.246 116.2721 114.6649 111.5355 111.4739 106.7862 110.7485 108.8392 109.6326 109.2829 106.98 111.5885 111.156 109.3019 108.9699 108.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51.8958 178.692 -50.6528 -66.0525 175.1895 56.2994 75.0125 -46.9094 -176.8549 149.0398 -78.3398 39.6452 172.2656 -87.5866 45.0338 178.1107 58.6048 -63.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 344 225 520.5479645357 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= 1.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00222 0.00234 0.00799 0.01278 0.03810 0.09620 0.09860 0.10255 0.10271 0.10688 0.11979 0.13098 0.13915 0.15853 0.15995 0.16002 0.16045 0.16144 0.16276 0.16533 0.19270 0.20390 0.22999 0.24326 0.25950 0.28525 0.34567 0.34795 0.35071 0.35127 0.35194 0.35687 0.39511 0.41549 0.46253 0.46897 0.51281 0.85766 -8.22465740e-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 3.98686 3.48139 3.06637 2.80210 3.17223 2.72719 1.91416 1.91299 2.05825 2.06006 2.05712 2.05678 2.06237 2.06686 1.75273 1.87229 1.91475 1.84113 2.01406 1.69298 2.10481 2.06555 1.99771 1.99018 1.95354 1.92746 1.85298 1.92376 1.91556 1.92093 1.92215 1.85177 1.92841 1.92511 1.92761 1.91669 1.91357 0.88851 3.08848 -0.90269 -1.07535 3.13233 1.05095 1.43072 -0.70880 -2.95598 2.65458 -1.34755 0.73210 3.01316 -1.45083 0.83022 3.06436 0.97463 -1.14395 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00009 -0.00009 -0.00004 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 0.00001 0.00001 0.00001 0.00011 0.00015 0.00013 0.00010 -0.00008 0.00006 -0.00012 0.00006 -0.00012 0.00066 0.00065 0.00066 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 0.00001 0.00002 0.00001 -0.00011 0.00002 0.00002 0.00006 0.00003 0.00007 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00016 0.00021 0.00026 -0.00013 -0.00013 -0.00013 0.00015 0.00010 0.00014 -0.00010 0.00009 -0.00011 0.00008 -0.00005 0.00014 0.00004 0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00009 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00007 -0.00003 0.00002 -0.00001 -0.00008 0.00003 0.00011 -0.00003 -0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00014 0.00015 0.00019 -0.00012 -0.00012 -0.00011 0.00027 0.00026 0.00028 0.00000 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00069 0.00068 0.00070 3.98683 3.48139 3.06634 2.80214 3.17224 2.72710 1.91417 1.91298 2.05825 2.06006 2.05713 2.05678 2.06238 2.06687 1.75275 1.87235 1.91472 1.84115 2.01406 1.69290 2.10485 2.06566 1.99768 1.99017 1.95358 1.92746 1.85297 1.92377 1.91556 1.92094 1.92215 1.85177 1.92842 1.92514 1.92762 1.91667 1.91354 0.88864 3.08864 -0.90250 -1.07547 3.13222 1.05084 1.43099 -0.70854 -2.95571 2.65458 -1.34753 0.73206 3.01312 -1.45083 0.83024 3.06505 0.97532 -1.14325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001687 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.845111e-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 2.1098 1.8423 1.6227 1.4828 1.6787 1.4432 1.0129 1.0123 1.0892 1.0901 1.0886 1.0884 1.0914 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 100.424 107.2742 109.7069 105.489 115.3973 97.0005 120.597 118.3475 114.4606 114.0289 111.9296 110.4353 106.1679 110.2232 109.7536 110.0615 110.1309 106.0984 110.4896 110.3005 110.4442 109.8182 109.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.9078 176.9571 -51.7203 -61.6132 179.4693 60.2152 81.9745 -40.6111 -169.3654 152.0963 -77.2089 41.9464 172.6411 -83.1267 47.5681 175.5748 55.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0117348509 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:-1.504,.1112,-.3577;.493,.528,.0521;1.2504,-.8915,.1374;.9944,1.4897,-.9458;.535,.8892,1.6819;-1.8899,-1.0977,.9433;1.52,-1.584,-1.0743;1.3861,.6525,2.1703;.2205,1.8188,1.9153;-1.3312,-2.0203,.8077;-2.9529,-1.3158,.8644;-1.6803,-.6852,1.9265;2.0593,-2.4904,-.8088;2.1312,-.986,-1.7506;.5945,-1.8584,-1.586; 0.000000 2.080893 0.000000 2.972827 1.611199 0.000000 2.913459 1.473707 2.628456 0.000000 2.987198 1.669932 2.463434 2.734302 0.000000 1.817415 3.019203 3.248629 4.310698 3.220771 0.000000 3.540063 2.604593 1.421375 3.120925 3.831936 3.991821 0.000000 3.877704 2.302110 2.556344 3.250233 1.009375 3.911546 3.942933 0.000000 3.325186 2.282957 3.401067 2.982081 1.008658 3.728863 4.712208 1.668437 0.000000 2.435417 3.223772 2.896243 4.561006 3.565438 1.087084 3.444051 4.047696 4.286408 0.000000 2.372533 3.991728 4.286760 5.169932 4.206641 1.088015 4.882322 4.940228 4.582657 1.769007 0.000000 2.425448 3.115853 3.439834 4.487043 2.728740 1.086566 4.478192 3.354286 3.143747 1.776544 1.773473 0.000000 4.434985 3.507849 2.026323 4.122312 4.466451 4.539362 1.087562 4.382445 5.419472 3.785449 5.413067 4.972446 0.000000 4.044627 2.868010 2.085489 2.840596 4.224542 4.841385 1.090236 4.314298 4.995617 4.427515 5.726681 5.304611 1.776307 0.000000 3.129131 2.896261 2.082085 3.432073 4.269902 3.626021 1.092605 4.586973 5.091178 3.076353 4.345368 4.346044 1.774578 1.774748 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:1.3525,.1076,-.8574;-.4606,-.5447,-.0717;-1.0708,.6911,.7628;-1.2893,-1.0814,-1.1657;-.0485,-1.4999,1.2346;2.1746,.7509,.6304;-1.638,1.7759,.0403;-.7041,-1.5145,2.0019;.262,-2.4293,.9952;1.6589,1.623,1.0244;3.1799,1.0418,.333;2.2351,-.0153,1.3985;-2.0194,2.4817,.7746;-2.4555,1.4466,-.6015;-.8864,2.2754,-.5755; 2.2254909 1.5867052 1.3796323 -88.85584 -77.17409 -19.16457 -19.08543 -14.33289 -10.23455 -10.20446 -7.94340 -6.65832 -5.90700 -5.90328 -5.89746 -4.82103 -4.81942 -4.81848 -1.08235 -0.98419 -0.90568 -0.79861 -0.72737 -0.66944 -0.58783 -0.54174 -0.51322 -0.48775 -0.46900 -0.45129 -0.44061 -0.43226 -0.40324 -0.37675 -0.35475 -0.33214 -0.31402 -0.29864 -0.29103 -0.25762 -0.01770 0.00173 0.00753 0.02471 0.02785 0.03484 0.04856 0.05163 0.05337 0.05772 0.07104 0.07215 0.08101 0.08626 0.09670 0.09949 0.10433 0.11490 0.12457 0.13086 0.13302 0.14446 0.15025 0.15639 0.15907 0.17475 0.18722 0.19668 0.19890 0.20776 0.22707 0.24432 0.24518 0.26244 0.26967 0.27654 0.29039 0.29503 0.30272 0.31132 0.32659 0.33158 0.34035 0.34458 0.35482 0.36194 0.39317 0.40544 0.43446 0.44490 0.46800 0.49242 0.51817 0.53055 0.54427 0.55389 0.60749 0.61682 0.61726 0.63645 0.67495 0.68037 0.69348 0.72137 0.73150 0.74815 0.77531 0.80323 0.81639 0.82681 0.83094 0.87742 0.88014 0.89507 0.93449 0.97011 1.00748 1.02109 1.05119 1.06302 1.10203 1.12451 1.15411 1.16475 1.16982 1.17521 1.20617 1.22242 1.24693 1.26733 1.33420 1.43733 1.44017 1.47450 1.53010 1.53695 1.55774 1.56383 1.57503 1.60293 1.61492 1.62915 1.65700 1.67117 1.67699 1.69835 1.72339 1.75556 1.78912 1.81283 1.84367 1.86991 1.90484 1.94044 1.96634 1.99555 2.02603 2.03099 2.11359 2.16004 2.20289 2.22957 2.40430 2.41782 2.42038 2.44717 2.46903 2.47268 2.49039 2.50453 2.52251 2.52999 2.55015 2.60361 2.61684 2.64896 2.74055 2.78283 2.83262 2.86193 2.87156 2.88309 2.93642 2.98169 3.01289 3.03122 3.04486 3.10914 3.12626 3.19363 3.32092 3.58820 3.73254 3.74219 3.77308 3.80451 3.91199 4.02447 4.30035 4.70076 4.99264 5.02488 5.05522 5.09796 5.24449 5.49757 7.21848 7.90801 13.92174 13.95855 14.09799 17.33137 17.42653 17.44749 23.89732 23.91362 35.54391 49.87323 49.92585 163.32453 189.08745 1-A. 1.2033 1.3890 3.4669 3.9239 -56.0339 -50.9962 -61.1480 -3.4536 -2.3279 -5.8188 0.0255 5.0632 -5.0886 -3.4536 -2.3279 -5.8188 1.8731 -7.3013 12.7117 -3.7269 13.8794 8.5414 -2.7626 -2.5159 12.7369 7.3247 -637.0649 -385.4408 -290.3981 -2.0078 -2.5059 -21.7015 -16.9909 -14.0522 -14.8808 -179.0739 -168.1287 -116.6012 -9.3033 -8.2544 -0.3337 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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; 0.000000 2.109755 0.000000 3.019469 1.622654 0.000000 2.959665 1.482810 2.625954 0.000000 3.026648 1.678673 2.472836 2.747837 0.000000 1.842270 3.041625 3.270823 4.352565 3.260103 0.000000 3.683456 2.634302 1.443165 3.080694 3.855069 4.134416 0.000000 3.921818 2.291750 2.550695 3.214999 1.012931 3.974943 3.917776 0.000000 3.346853 2.286186 3.411791 2.998180 1.012309 3.763151 4.731811 1.678304 0.000000 2.445698 3.180511 2.847250 4.533760 3.532865 1.089176 3.543202 4.035287 4.256837 0.000000 2.387637 4.016828 4.293837 5.217139 4.270928 1.090138 5.004797 5.026156 4.654072 1.782498 0.000000 2.442430 3.163002 3.502251 4.548198 2.795992 1.088583 4.636850 3.465647 3.193996 1.784586 1.786131 0.000000 4.565813 3.526774 2.034314 4.082222 4.471374 4.669832 1.088399 4.342694 5.422879 3.882921 5.524296 5.121721 0.000000 4.175861 2.860503 2.091989 2.758352 4.176778 4.962169 1.091361 4.197536 4.938777 4.508722 5.841615 5.421588 1.790389 0.000000 3.310867 2.933058 2.091469 3.383304 4.332899 3.831728 1.093736 4.605766 5.151719 3.253016 4.527783 4.558950 1.785515 1.785978 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:1.4087,.1238,-.8601;-.4311,-.5467,-.0747;-1.0805,.6887,.7529;-1.2721,-1.0921,-1.1674;-.0332,-1.4951,1.252;2.1864,.8179,.6589;-1.8016,1.7011,.0195;-.7429,-1.525,1.9741;.3014,-2.4199,1.0121;1.5871,1.638,1.0522;3.1656,1.1894,.356;2.2974,.0411,1.4134;-2.2138,2.3781,.7654;-2.6021,1.2492,-.5688;-1.1225,2.2468,-.6417; 2.2377595 1.5185650 1.3398496 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= 1.45D-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 4.73402193e-01 5.46474622e-01 1.36399404e+00 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 -0.009061896 0.003573186 -0.007942626 -0.003631992 0.000877354 0.006122299 0.002594289 0.000010388 0.007342723 0.005703496 0.005691404 -0.006553255 0.001015344 0.000078971 0.003924010 -0.002275014 -0.005144459 0.005519133 0.004284441 -0.008081525 -0.009994579 0.002616037 -0.001598201 0.000319410 -0.001306479 0.002786684 -0.000204852 0.001805381 -0.001182534 -0.000725015 -0.001894619 0.000204940 -0.000854672 0.000776169 0.001082394 0.001408194 0.000486777 -0.000755197 0.001341879 0.000830394 0.002192076 0.000072072 -0.001942327 0.000264519 0.000225279 0.009994579 0.003899692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1025.99415706039 -1025.99415825442 -0.000001194035 -1025.99415824397 0.000000010449 -1025.99415827220 -0.000000028231 -1025.99415827259 -0.000000000391 -1025.99415827271 -0.000000000118 -1025.99415827272 -0.000000000011 -1025.99415827 7 1.023829564668e+03 -3.461423038635e+03 8.961754140578e+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) PT7679.600S 2024-05-16T19:19:57.000 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 -0.006163 0.591549 -0.352387 -0.212090 -0.685507 -0.640750 -0.332476 0.274067 0.284768 0.187832 0.175098 0.210145 0.156841 0.182388 0.166686 -0.00000 -88.85877 -77.17635 -19.16267 -19.08617 -14.33423 -10.23572 -10.20690 -7.94540 -6.65972 -5.90904 -5.90549 -5.89941 -4.82244 -4.82084 -4.81997 -1.07301 -0.97975 -0.90372 -0.79338 -0.72432 -0.66717 -0.58511 -0.53952 -0.50864 -0.48345 -0.46434 -0.45004 -0.43984 -0.43128 -0.40207 -0.37552 -0.35440 -0.33103 -0.31418 -0.29757 -0.28986 -0.25806 -0.01996 -0.00005 0.00674 0.02097 0.02461 0.03355 0.04809 0.04982 0.05261 0.05739 0.06853 0.07133 0.08018 0.08459 0.09594 0.09821 0.10292 0.11335 0.12435 0.13098 0.13175 0.14272 0.14982 0.15623 0.15799 0.17021 0.18420 0.19110 0.19653 0.20604 0.22169 0.24338 0.24486 0.26211 0.26982 0.27737 0.28995 0.29576 0.30233 0.31096 0.32590 0.32840 0.33923 0.34183 0.35302 0.36127 0.39613 0.40426 0.42173 0.44425 0.46814 0.49065 0.51669 0.52329 0.54443 0.54637 0.60836 0.61156 0.62086 0.63342 0.66946 0.68017 0.68922 0.71312 0.72759 0.74681 0.77551 0.79846 0.81178 0.82627 0.82908 0.87474 0.88329 0.89219 0.92956 0.96754 1.00838 1.01408 1.04486 1.05078 1.09248 1.12173 1.15321 1.15773 1.16777 1.17407 1.21125 1.21799 1.24296 1.26587 1.33321 1.43189 1.43934 1.46616 1.52157 1.53091 1.55071 1.56210 1.57550 1.59977 1.60934 1.62155 1.65188 1.66770 1.68002 1.69530 1.72419 1.75027 1.78166 1.80918 1.83920 1.86320 1.89847 1.93613 1.95602 1.99042 2.00351 2.01547 2.10975 2.15167 2.19531 2.22164 2.40566 2.41439 2.41797 2.44481 2.47101 2.47402 2.48807 2.50517 2.52493 2.53059 2.55238 2.59194 2.60650 2.64576 2.73818 2.77041 2.83024 2.86234 2.86993 2.88517 2.93381 2.96877 2.99576 3.02177 3.03596 3.09049 3.11290 3.16185 3.30353 3.57647 3.72173 3.73645 3.76876 3.80011 3.91240 4.00507 4.28538 4.69102 4.99531 5.02369 5.05523 5.09654 5.23446 5.46490 7.20625 7.89627 13.92224 13.94436 14.07850 17.32422 17.42172 17.43852 23.88786 23.90174 35.53515 49.87164 49.92341 163.30892 189.07463 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 -0.015474 0.584906 -0.368320 -0.231656 -0.666108 -0.622078 -0.326004 0.273301 0.283855 0.193241 0.174532 0.208803 0.157332 0.184911 0.168760 -0.00000 3.97360734e-01 5.47683583e-01 1.31964692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0100 1.3921 3.3542 3.7694 -55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197 0.7908 4.6852 -5.4760 -3.4771 -2.3181 -5.8197 -0.7978 -7.6241 11.5664 -3.3436 15.0168 8.8980 -2.8484 -2.1352 12.7371 7.3862 -668.7251 -381.2398 -296.5329 -1.8048 -2.0892 -21.7282 -17.9527 -14.6509 -13.8482 -181.4807 -173.9696 -116.3607 -9.0384 -8.6238 -0.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1025.9941583 6.08E-9 8.57E-6 0.939742,-0.7390792,-0.2006628,-1.1334712,0.2136418,6.3903556 C01 [X(C2H8N1O2P1S1)] -0.0512356 -1.0129717 1.0819354 0.000000800 0.000006567 -0.000006696 -0.000007040 -0.000021890 0.000025676 -0.000000279 0.000007395 -0.000019496 0.000007137 0.000011022 -0.000015018 0.000014742 0.000004533 -0.000005176 -0.000003387 -0.000002725 0.000003861 -0.000000835 0.000007216 0.000023768 -0.000002293 -0.000009978 0.000001364 -0.000005364 -0.000008750 -0.000000434 -0.000001124 0.000001380 -0.000003084 -0.000000603 0.000003244 -0.000003372 -0.000000714 0.000001377 -0.000000169 -0.000002557 -0.000002034 0.000001499 0.000001577 -0.000000083 -0.000000066 -0.000000058 0.000002724 -0.000002657 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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; Gaussian 16 GINC-BELVIS10 APULGAR Optimization Methamidophos CONF8 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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; Optimization Methamidophos CONF8 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/CONF8/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 2.1098 1.8423 1.6227 1.4828 1.6787 1.4432 1.0129 1.0123 1.0892 1.0901 1.0886 1.0884 1.0914 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 100.424 107.2742 109.7069 105.489 115.3973 97.0005 120.597 118.3475 114.4606 114.0289 111.9296 110.4353 106.1679 110.2232 109.7536 110.0615 110.1309 106.0984 110.4896 110.3005 110.4442 109.8182 109.6398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50.9078 176.9571 -51.7203 -61.6132 179.4693 60.2152 81.9745 -40.6111 -169.3654 152.0963 -77.2089 41.9464 172.6411 -83.1267 47.5681 175.5748 55.8424 -65.5434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00188 0.00209 0.00706 0.01172 0.01322 0.07410 0.07901 0.07938 0.08487 0.08596 0.09569 0.10175 0.11021 0.11665 0.12327 0.12464 0.13029 0.13743 0.14799 0.15257 0.15693 0.18652 0.18923 0.20810 0.21804 0.28239 0.29451 0.32432 0.33299 0.34084 0.34105 0.34254 0.34913 0.35040 0.38029 0.45950 0.46366 0.61490 Angle between quadratic step and forces= 73.40 degrees. 1 2 0.00072084 0.00000043 0.00000041 0.00000002 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 3.98686 3.48139 3.06637 2.80210 3.17223 2.72719 1.91416 1.91299 2.05825 2.06006 2.05712 2.05678 2.06237 2.06686 1.75273 1.87229 1.91475 1.84113 2.01406 1.69298 2.10481 2.06555 1.99771 1.99018 1.95354 1.92746 1.85298 1.92376 1.91556 1.92093 1.92215 1.85177 1.92841 1.92511 1.92761 1.91669 1.91357 0.88851 3.08848 -0.90269 -1.07535 3.13233 1.05095 1.43072 -0.70880 -2.95598 2.65458 -1.34755 0.73210 3.01316 -1.45083 0.83022 3.06436 0.97463 -1.14395 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 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 -0.00001 0.00003 -0.00005 0.00003 -0.00009 -0.00010 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00007 0.00003 -0.00002 -0.00007 0.00007 0.00010 0.00015 0.00020 0.00023 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00006 0.00001 -0.00002 -0.00005 0.00008 0.00006 0.00013 -0.00006 -0.00005 -0.00006 0.00044 0.00049 0.00046 -0.00024 0.00044 -0.00029 0.00039 -0.00025 0.00043 0.00126 0.00124 0.00126 -0.00001 0.00003 -0.00005 0.00003 -0.00009 -0.00010 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00007 0.00003 -0.00002 -0.00007 0.00007 0.00010 0.00015 0.00020 0.00023 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00006 0.00001 -0.00002 -0.00005 0.00008 0.00006 0.00013 -0.00006 -0.00005 -0.00006 0.00044 0.00049 0.00046 -0.00024 0.00044 -0.00029 0.00039 -0.00025 0.00043 0.00126 0.00124 0.00126 3.98685 3.48142 3.06632 2.80214 3.17215 2.72709 1.91414 1.91295 2.05824 2.06006 2.05713 2.05678 2.06238 2.06687 1.75275 1.87235 1.91468 1.84116 2.01405 1.69290 2.10489 2.06566 1.99786 1.99038 1.95377 1.92744 1.85297 1.92376 1.91557 1.92095 1.92216 1.85177 1.92841 1.92516 1.92763 1.91666 1.91352 0.88859 3.08855 -0.90256 -1.07541 3.13228 1.05090 1.43116 -0.70831 -2.95553 2.65434 -1.34711 0.73181 3.01355 -1.45108 0.83065 3.06562 0.97587 -1.14269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.002779 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.737294e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 515.4355276113 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 -0.0116259748 0.000000 2.109755 0.000000 3.019469 1.622654 0.000000 2.959665 1.482810 2.625954 0.000000 3.026648 1.678673 2.472836 2.747837 0.000000 1.842270 3.041625 3.270823 4.352565 3.260103 0.000000 3.683456 2.634302 1.443165 3.080694 3.855069 4.134416 0.000000 3.921818 2.291750 2.550695 3.214999 1.012931 3.974943 3.917776 0.000000 3.346853 2.286186 3.411791 2.998180 1.012309 3.763151 4.731811 1.678304 0.000000 2.445698 3.180511 2.847250 4.533760 3.532865 1.089176 3.543202 4.035287 4.256837 0.000000 2.387637 4.016828 4.293837 5.217139 4.270928 1.090138 5.004797 5.026156 4.654072 1.782498 0.000000 2.442430 3.163002 3.502251 4.548198 2.795992 1.088583 4.636850 3.465647 3.193996 1.784586 1.786131 0.000000 4.565813 3.526774 2.034314 4.082222 4.471374 4.669832 1.088399 4.342694 5.422879 3.882921 5.524296 5.121721 0.000000 4.175861 2.860503 2.091989 2.758352 4.176778 4.962169 1.091361 4.197536 4.938777 4.508722 5.841615 5.421588 1.790389 0.000000 3.310867 2.933058 2.091469 3.383304 4.332899 3.831728 1.093736 4.605766 5.151719 3.253016 4.527783 4.558950 1.785515 1.785978 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:1.4087,.1238,-.8601;-.4311,-.5467,-.0747;-1.0805,.6887,.7529;-1.2721,-1.0921,-1.1674;-.0332,-1.4951,1.252;2.1864,.8179,.6589;-1.8016,1.7011,.0195;-.7429,-1.525,1.9741;.3014,-2.4199,1.0121;1.5871,1.638,1.0522;3.1656,1.1894,.356;2.2974,.0411,1.4134;-2.2138,2.3781,.7654;-2.6021,1.2492,-.5688;-1.1225,2.2468,-.6417; 2.2377595 1.5185650 1.3398496 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= 1.45D-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 -1025.99415827272 -1025.99415827 1 1.023829566394e+03 -3.461423029767e+03 8.961754034631e+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. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=310186307. 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= 7.29D+01 2.23D+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= 1.27D+01 4.17D-01. 45 vectors produced by pass 2 Test12= 1.40D-14 2.08D-09 XBig12= 1.49D-01 4.82D-02. 45 vectors produced by pass 3 Test12= 1.40D-14 2.08D-09 XBig12= 6.55D-04 3.33D-03. 45 vectors produced by pass 4 Test12= 1.40D-14 2.08D-09 XBig12= 2.28D-06 1.85D-04. 35 vectors produced by pass 5 Test12= 1.40D-14 2.08D-09 XBig12= 3.31D-09 7.68D-06. 8 vectors produced by pass 6 Test12= 1.40D-14 2.08D-09 XBig12= 4.70D-12 6.47D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.08D-09 XBig12= 8.05D-15 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 271 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.675 3.701 77.805 2.327 0.282 75.003 125.473 9.431 106.305 4.355 3.656 114.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3112.300S 2024-05-16T19:22:25.000 -88.85877 -77.17635 -19.16267 -19.08617 -14.33423 -10.23572 -10.20690 -7.94540 -6.65972 -5.90904 -5.90549 -5.89941 -4.82244 -4.82084 -4.81997 -1.07301 -0.97975 -0.90372 -0.79338 -0.72432 -0.66717 -0.58511 -0.53952 -0.50864 -0.48345 -0.46434 -0.45004 -0.43984 -0.43128 -0.40207 -0.37552 -0.35440 -0.33103 -0.31418 -0.29757 -0.28986 -0.25806 -0.01996 -0.00005 0.00674 0.02097 0.02461 0.03355 0.04809 0.04982 0.05261 0.05739 0.06853 0.07133 0.08018 0.08459 0.09594 0.09821 0.10292 0.11335 0.12435 0.13098 0.13175 0.14272 0.14982 0.15623 0.15799 0.17021 0.18420 0.19110 0.19653 0.20604 0.22169 0.24338 0.24486 0.26211 0.26982 0.27737 0.28995 0.29576 0.30233 0.31096 0.32590 0.32840 0.33923 0.34183 0.35302 0.36127 0.39613 0.40426 0.42173 0.44425 0.46814 0.49065 0.51669 0.52329 0.54443 0.54637 0.60836 0.61156 0.62086 0.63342 0.66946 0.68017 0.68922 0.71312 0.72759 0.74681 0.77551 0.79846 0.81178 0.82627 0.82908 0.87474 0.88329 0.89219 0.92956 0.96754 1.00838 1.01408 1.04486 1.05078 1.09248 1.12173 1.15321 1.15773 1.16777 1.17407 1.21125 1.21799 1.24296 1.26587 1.33321 1.43189 1.43934 1.46616 1.52157 1.53091 1.55071 1.56210 1.57550 1.59977 1.60934 1.62155 1.65188 1.66770 1.68002 1.69530 1.72419 1.75027 1.78166 1.80918 1.83920 1.86320 1.89847 1.93613 1.95602 1.99042 2.00351 2.01547 2.10975 2.15167 2.19531 2.22164 2.40566 2.41439 2.41797 2.44481 2.47101 2.47402 2.48807 2.50517 2.52493 2.53059 2.55238 2.59194 2.60650 2.64576 2.73818 2.77041 2.83024 2.86234 2.86993 2.88517 2.93381 2.96877 2.99576 3.02177 3.03596 3.09049 3.11290 3.16185 3.30353 3.57647 3.72173 3.73645 3.76876 3.80011 3.91240 4.00507 4.28538 4.69102 4.99531 5.02369 5.05523 5.09654 5.23446 5.46490 7.20625 7.89627 13.92224 13.94436 14.07850 17.32422 17.42172 17.43852 23.88786 23.90174 35.53515 49.87164 49.92341 163.30892 189.07463 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 -0.015474 0.584906 -0.368320 -0.231656 -0.666108 -0.622079 -0.326004 0.273301 0.283855 0.193241 0.174532 0.208803 0.157332 0.184911 0.168760 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 -0.015474 0.584906 -0.368320 -0.231656 -0.108952 -0.045503 0.184999 0.00000 3.97361616e-01 5.47684166e-01 1.31964541e+00 9.06746475e+01 3.70124535e+00 7.78049390e+01 2.32744499e+00 2.82491634e-01 7.50029706e+01 -10.6359 -1.9306 0.0011 0.0015 0.0032 7.0940 73.7777 88.4030 112.9906 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 73.7552 88.4003 112.9864 119.3439 175.4090 184.1677 203.8914 285.3264 313.2452 343.3431 378.5968 462.8798 511.5303 593.2147 680.3870 740.8960 862.6347 989.0770 990.5429 1007.9998 1056.8129 1175.9309 1193.0499 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0.000000 0.658095e+08 7.818289 18.002275 0.406740e+06 5.609317 12.915929 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0100 1.3921 3.3542 3.7694 -55.2145 -51.3201 -61.4813 -3.4771 -2.3182 -5.8197 0.7908 4.6852 -5.4760 -3.4771 -2.3182 -5.8197 -0.7978 -7.6241 11.5664 -3.3436 15.0168 8.8980 -2.8484 -2.1352 12.7371 7.3862 -668.7251 -381.2398 -296.5329 -1.8048 -2.0892 -21.7282 -17.9527 -14.6509 -13.8482 -181.4807 -173.9696 -116.3607 -9.0384 -8.6238 -0.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1025.9941583 3.766E-9 8.56E-6 0.1138038 0.1240134 -1025.8701448 -1025.8692006 -1025.9159956 0.9397436,-0.7390805,-0.2006631,-1.1334717,0.2136433,6.3903587 C01 [X(C2H8N1O2P1S1)] -0.051237 -1.0129717 1.0819341 -0.5969925 -0.1071413 0.0717383 -0.1362574 -0.2468672 -0.0698335 0.0228161 -0.0647805 -0.1500235 2.4634667 0.1314111 -0.1694085 -0.0528801 1.973351 0.2666756 0.1416177 0.0706819 1.8329865 -0.9939478 0.3767795 0.2491925 0.5782071 -1.2200514 -0.421819 0.1413175 -0.2899559 -0.8434707 -0.9388513 -0.2156471 0.1841386 -0.1646051 -0.9224084 0.1438387 0.1696375 0.2003693 -0.8785799 -0.6837292 -0.1401684 -0.0020507 -0.0479196 -0.5345822 -0.0855506 -0.1412346 -0.22022 -1.1770223 -0.0395074 0.026175 -0.0703954 0.0466405 0.1291763 -0.0830298 -0.0896461 -0.0930102 0.1205048 0.3508875 -0.1221895 -0.1238611 -0.1708376 0.4570552 0.2220378 -0.3109467 0.3971549 0.6404361 0.1381267 0.0207851 -0.0296243 -0.0333551 0.200128 -0.0775315 -0.042078 -0.0437027 0.230916 0.2197932 0.0102688 -0.0817467 0.0371805 0.1743793 0.0039719 -0.037145 0.0098083 0.2220424 0.0531614 0.0709394 0.0133897 0.027612 -0.0679966 0.0454263 0.0411262 0.0411296 0.0160108 -0.0694451 -0.0602124 0.0064477 -0.0775193 0.0465302 0.036534 0.0205008 0.0404757 0.0616986 0.1039048 -0.0087123 -0.0209656 -0.0243394 0.0150996 0.0001563 0.022352 0.0268412 -0.0784093 0.0328747 0.0927936 0.0077472 0.1052287 -0.0631661 -0.0108544 -0.0133378 0.033945 0.0333362 0.0160672 -0.0180963 0.0614525 -0.076945 0.0131835 0.057826 0.0768341 -0.0374262 -0.0121282 -0.0558088 -0.0569851 -0.0960543 -0.0102104 0.0461688 -0.0278478 -0.0018138 -0.0713104 -0.0182975 88.641231|4.5844268|77.7844452|-5.0489424|-0.6594125|77.0568809 0.000000846 0.000006561 -0.000006680 -0.000007181 -0.000021847 0.000025657 -0.000000253 0.000007380 -0.000019466 0.000007160 0.000011028 -0.000015008 0.000014743 0.000004505 -0.000005176 -0.000003392 -0.000002711 0.000003809 -0.000000829 0.000007178 0.000023686 -0.000002264 -0.000009979 0.000001377 -0.000005367 -0.000008730 -0.000000430 -0.000001127 0.000001374 -0.000003074 -0.000000591 0.000003244 -0.000003366 -0.000000711 0.000001378 -0.000000149 -0.000002557 -0.000002033 0.000001513 0.000001574 -0.000000080 -0.000000052 -0.000000051 0.000002732 -0.000002640 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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; 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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; 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 CONF8 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 37 515.4355276113 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 -0.0116259748 0.000000 2.109755 0.000000 3.019469 1.622654 0.000000 2.959665 1.482810 2.625954 0.000000 3.026648 1.678673 2.472836 2.747837 0.000000 1.842270 3.041625 3.270823 4.352565 3.260103 0.000000 3.683456 2.634302 1.443165 3.080694 3.855069 4.134416 0.000000 3.921818 2.291750 2.550695 3.214999 1.012931 3.974943 3.917776 0.000000 3.346853 2.286186 3.411791 2.998180 1.012309 3.763151 4.731811 1.678304 0.000000 2.445698 3.180511 2.847250 4.533760 3.532865 1.089176 3.543202 4.035287 4.256837 0.000000 2.387637 4.016828 4.293837 5.217139 4.270928 1.090138 5.004797 5.026156 4.654072 1.782498 0.000000 2.442430 3.163002 3.502251 4.548198 2.795992 1.088583 4.636850 3.465647 3.193996 1.784586 1.786131 0.000000 4.565813 3.526774 2.034314 4.082222 4.471374 4.669832 1.088399 4.342694 5.422879 3.882921 5.524296 5.121721 0.000000 4.175861 2.860503 2.091989 2.758352 4.176778 4.962169 1.091361 4.197536 4.938777 4.508722 5.841615 5.421588 1.790389 0.000000 3.310867 2.933058 2.091469 3.383304 4.332899 3.831728 1.093736 4.605766 5.151719 3.253016 4.527783 4.558950 1.785515 1.785978 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:1.4087,.1238,-.8601;-.4311,-.5467,-.0747;-1.0805,.6887,.7529;-1.2721,-1.0921,-1.1674;-.0332,-1.4951,1.252;2.1864,.8179,.6589;-1.8016,1.7011,.0195;-.7429,-1.525,1.9741;.3014,-2.4199,1.0121;1.5871,1.638,1.0522;3.1656,1.1894,.356;2.2974,.0411,1.4134;-2.2138,2.3781,.7654;-2.6021,1.2492,-.5688;-1.1225,2.2468,-.6417; 2.2377595 1.5185650 1.3398496 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= 1.45D-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 -1025.99415827273 -1025.99415827 1 1.023829562284e+03 -3.461423026978e+03 8.961754047841e+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. PT104.500S 2024-05-16T19:22:30.000 -88.85877 -77.17635 -19.16267 -19.08617 -14.33423 -10.23572 -10.20690 -7.94540 -6.65972 -5.90904 -5.90549 -5.89941 -4.82244 -4.82084 -4.81997 -1.07301 -0.97975 -0.90372 -0.79338 -0.72432 -0.66717 -0.58511 -0.53952 -0.50864 -0.48345 -0.46434 -0.45004 -0.43984 -0.43128 -0.40207 -0.37552 -0.35440 -0.33103 -0.31418 -0.29757 -0.28986 -0.25806 -0.01996 -0.00005 0.00674 0.02097 0.02461 0.03355 0.04809 0.04982 0.05261 0.05739 0.06853 0.07133 0.08018 0.08459 0.09594 0.09821 0.10292 0.11335 0.12435 0.13098 0.13175 0.14272 0.14982 0.15623 0.15799 0.17021 0.18420 0.19110 0.19653 0.20604 0.22169 0.24338 0.24486 0.26211 0.26982 0.27737 0.28995 0.29576 0.30233 0.31096 0.32590 0.32840 0.33923 0.34183 0.35302 0.36127 0.39613 0.40426 0.42173 0.44425 0.46814 0.49065 0.51669 0.52329 0.54443 0.54637 0.60836 0.61156 0.62086 0.63342 0.66946 0.68017 0.68922 0.71312 0.72759 0.74681 0.77551 0.79846 0.81178 0.82627 0.82908 0.87474 0.88329 0.89219 0.92956 0.96754 1.00838 1.01408 1.04486 1.05078 1.09248 1.12173 1.15321 1.15773 1.16777 1.17407 1.21125 1.21799 1.24296 1.26587 1.33321 1.43189 1.43934 1.46616 1.52157 1.53091 1.55071 1.56210 1.57550 1.59977 1.60934 1.62155 1.65188 1.66770 1.68002 1.69530 1.72419 1.75027 1.78166 1.80918 1.83920 1.86320 1.89847 1.93613 1.95602 1.99042 2.00351 2.01547 2.10975 2.15167 2.19531 2.22164 2.40566 2.41439 2.41797 2.44481 2.47101 2.47402 2.48807 2.50517 2.52493 2.53059 2.55238 2.59194 2.60650 2.64576 2.73818 2.77041 2.83024 2.86234 2.86993 2.88517 2.93381 2.96877 2.99576 3.02177 3.03596 3.09049 3.11290 3.16185 3.30353 3.57647 3.72173 3.73645 3.76876 3.80011 3.91240 4.00507 4.28538 4.69102 4.99531 5.02369 5.05523 5.09654 5.23446 5.46490 7.20625 7.89627 13.92224 13.94436 14.07850 17.32422 17.42172 17.43852 23.88786 23.90174 35.53515 49.87164 49.92341 163.30892 189.07463 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 -0.015474 0.584906 -0.368319 -0.231656 -0.666108 -0.622078 -0.326004 0.273301 0.283855 0.193241 0.174532 0.208803 0.157332 0.184911 0.168760 0.00000 1.0100 1.3921 3.3542 3.7694 -55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197 0.7908 4.6852 -5.4760 -3.4771 -2.3181 -5.8197 -0.7978 -7.6241 11.5664 -3.3436 15.0168 8.8980 -2.8484 -2.1352 12.7371 7.3862 -668.7251 -381.2398 -296.5329 -1.8048 -2.0892 -21.7282 -17.9527 -14.6509 -13.8481 -181.4807 -173.9696 -116.3607 -9.0384 -8.6238 -0.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methamidophos CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.9941583 RMSD=5.842e-09 Dipole=-0.0512346,-1.012972,1.0819358 Quadrupole=0.9397412,-0.7390783,-0.2006629,-1.13347,0.2136418,6.3903533 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5845646194 0.14242705 -0.3302850043 0 0.4591295172 0.5044540328 0.0482862503 0 1.1972274851 -0.9383708111 0.1287376699 0 0.9982674831 1.4387576203 -0.9691285192 0 0.5536258535 0.8740414584 1.6830400015 0 -1.95486933 -1.0890864672 0.9888838424 0 1.5754687955 -1.5843232818 -1.1051194755 0 1.4407111393 0.6438975631 2.1144834256 0 0.2548747085 1.8139943662 1.9110878177 0 -1.3496348394 -1.9845114285 0.8539369052 0 -3.0107782734 -1.3387270076 0.8833495058 0 -1.768382536 -0.6567398191 1.9703688344 0 2.1177411016 -2.4841639834 -0.8207944855 0 2.2121595814 -0.9276793314 -1.700529237 0 0.6853500462 -1.8540561296 -1.6806110024 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=checkguess=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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; 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 CONF8 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 37 515.4355276113 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 -0.0116259748 0.000000 2.109755 0.000000 3.019469 1.622654 0.000000 2.959665 1.482810 2.625954 0.000000 3.026648 1.678673 2.472836 2.747837 0.000000 1.842270 3.041625 3.270823 4.352565 3.260103 0.000000 3.683456 2.634302 1.443165 3.080694 3.855069 4.134416 0.000000 3.921818 2.291750 2.550695 3.214999 1.012931 3.974943 3.917776 0.000000 3.346853 2.286186 3.411791 2.998180 1.012309 3.763151 4.731811 1.678304 0.000000 2.445698 3.180511 2.847250 4.533760 3.532865 1.089176 3.543202 4.035287 4.256837 0.000000 2.387637 4.016828 4.293837 5.217139 4.270928 1.090138 5.004797 5.026156 4.654072 1.782498 0.000000 2.442430 3.163002 3.502251 4.548198 2.795992 1.088583 4.636850 3.465647 3.193996 1.784586 1.786131 0.000000 4.565813 3.526774 2.034314 4.082222 4.471374 4.669832 1.088399 4.342694 5.422879 3.882921 5.524296 5.121721 0.000000 4.175861 2.860503 2.091989 2.758352 4.176778 4.962169 1.091361 4.197536 4.938777 4.508722 5.841615 5.421588 1.790389 0.000000 3.310867 2.933058 2.091469 3.383304 4.332899 3.831728 1.093736 4.605766 5.151719 3.253016 4.527783 4.558950 1.785515 1.785978 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:1.4087,.1238,-.8601;-.4311,-.5467,-.0747;-1.0805,.6887,.7529;-1.2721,-1.0921,-1.1674;-.0332,-1.4951,1.252;2.1864,.8179,.6589;-1.8016,1.7011,.0195;-.7429,-1.525,1.9741;.3014,-2.4199,1.0121;1.5871,1.638,1.0522;3.1656,1.1894,.356;2.2974,.0411,1.4134;-2.2138,2.3781,.7654;-2.6021,1.2492,-.5688;-1.1225,2.2468,-.6417; 2.2377595 1.5185650 1.3398496 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= 1.45D-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 -1025.99415827273 -1025.99415827 1 1.023829562284e+03 -3.461423026978e+03 8.961754047841e+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 5.4711 226.62 0.0052 0.000 37 38 0.66591 37 39 0.14775 37 41 -0.13896 -1025.79309835 2 Singlet-A 6.0646 204.44 0.0053 0.000 36 38 -0.10751 37 38 -0.17802 37 39 0.63967 37 40 -0.12703 37 42 -0.12804 3 Singlet-A 6.4371 192.61 0.0183 0.000 36 38 0.65384 37 40 -0.15162 4 Singlet-A 6.4998 190.75 0.0009 0.000 37 39 0.20938 37 40 0.59356 37 41 0.19663 37 42 0.19539 5 Singlet-A 6.6058 187.69 0.0013 0.000 36 38 -0.12459 37 38 0.11833 37 40 -0.26001 37 41 0.59155 37 42 0.19521 6 Singlet-A 6.7182 184.55 0.0336 0.000 35 38 0.67397 36 38 -0.11687 37 43 0.10557 7 Singlet-A 6.8543 180.89 0.0185 0.000 37 40 -0.15711 37 41 -0.27040 37 42 0.60464 8 Singlet-A 7.0191 176.64 0.0093 0.000 34 38 0.22764 36 39 0.63105 9 Singlet-A 7.1010 174.60 0.0018 0.000 34 38 -0.37766 36 39 0.13929 37 42 -0.12800 37 43 0.52122 10 Singlet-A 7.2207 171.71 0.0403 0.000 34 38 0.44604 35 38 -0.11110 35 39 -0.25874 36 39 -0.16236 36 41 0.14717 37 43 0.37412 PT2158S 2024-05-16T19:24:01.000 -88.85877 -77.17635 -19.16267 -19.08617 -14.33423 -10.23572 -10.20690 -7.94540 -6.65972 -5.90904 -5.90549 -5.89941 -4.82244 -4.82084 -4.81997 -1.07301 -0.97975 -0.90372 -0.79338 -0.72432 -0.66717 -0.58511 -0.53952 -0.50864 -0.48345 -0.46434 -0.45004 -0.43984 -0.43128 -0.40207 -0.37552 -0.35440 -0.33103 -0.31418 -0.29757 -0.28986 -0.25806 -0.01996 -0.00005 0.00674 0.02097 0.02461 0.03355 0.04809 0.04982 0.05261 0.05739 0.06853 0.07133 0.08018 0.08459 0.09594 0.09821 0.10292 0.11335 0.12435 0.13098 0.13175 0.14272 0.14982 0.15623 0.15799 0.17021 0.18420 0.19110 0.19653 0.20604 0.22169 0.24338 0.24486 0.26211 0.26982 0.27737 0.28995 0.29576 0.30233 0.31096 0.32590 0.32840 0.33923 0.34183 0.35302 0.36127 0.39613 0.40426 0.42173 0.44425 0.46814 0.49065 0.51669 0.52329 0.54443 0.54637 0.60836 0.61156 0.62086 0.63342 0.66946 0.68017 0.68922 0.71312 0.72759 0.74681 0.77551 0.79846 0.81178 0.82627 0.82908 0.87474 0.88329 0.89219 0.92956 0.96754 1.00838 1.01408 1.04486 1.05078 1.09248 1.12173 1.15321 1.15773 1.16777 1.17407 1.21125 1.21799 1.24296 1.26587 1.33321 1.43189 1.43934 1.46616 1.52157 1.53091 1.55071 1.56210 1.57550 1.59977 1.60934 1.62155 1.65188 1.66770 1.68002 1.69530 1.72419 1.75027 1.78166 1.80918 1.83920 1.86320 1.89847 1.93613 1.95602 1.99042 2.00351 2.01547 2.10975 2.15167 2.19531 2.22164 2.40566 2.41439 2.41797 2.44481 2.47101 2.47402 2.48807 2.50517 2.52493 2.53059 2.55238 2.59194 2.60650 2.64576 2.73818 2.77041 2.83024 2.86234 2.86993 2.88517 2.93381 2.96877 2.99576 3.02177 3.03596 3.09049 3.11290 3.16185 3.30353 3.57647 3.72173 3.73645 3.76876 3.80011 3.91240 4.00507 4.28538 4.69102 4.99531 5.02369 5.05523 5.09654 5.23446 5.46490 7.20625 7.89627 13.92224 13.94436 14.07850 17.32422 17.42172 17.43852 23.88786 23.90174 35.53515 49.87164 49.92341 163.30892 189.07463 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 -0.015474 0.584906 -0.368319 -0.231656 -0.666108 -0.622078 -0.326004 0.273301 0.283855 0.193241 0.174532 0.208803 0.157332 0.184911 0.168760 0.00000 1.0100 1.3921 3.3542 3.7694 -55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197 0.7908 4.6852 -5.4760 -3.4771 -2.3181 -5.8197 -0.7978 -7.6241 11.5664 -3.3436 15.0168 8.8980 -2.8484 -2.1352 12.7371 7.3862 -668.7251 -381.2398 -296.5329 -1.8048 -2.0892 -21.7282 -17.9527 -14.6509 -13.8481 -181.4807 -173.9696 -116.3607 -9.0384 -8.6238 -0.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum MethamidophosCONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1025.9941583 RMSD=5.842e-09 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5845646194 0.14242705 -0.3302850043 0 0.4591295172 0.5044540328 0.0482862503 0 1.1972274851 -0.9383708111 0.1287376699 0 0.9982674831 1.4387576203 -0.9691285192 0 0.5536258535 0.8740414584 1.6830400015 0 -1.95486933 -1.0890864672 0.9888838424 0 1.5754687955 -1.5843232818 -1.1051194755 0 1.4407111393 0.6438975631 2.1144834256 0 0.2548747085 1.8139943662 1.9110878177 0 -1.3496348394 -1.9845114285 0.8539369052 0 -3.0107782734 -1.3387270076 0.8833495058 0 -1.768382536 -0.6567398191 1.9703688344 0 2.1177411016 -2.4841639834 -0.8207944855 0 2.2121595814 -0.9276793314 -1.700529237 0 0.6853500462 -1.8540561296 -1.6806110024 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=checkguess=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:-1.5846,.1424,-.3303;.4591,.5045,.0483;1.1972,-.9384,.1287;.9983,1.4388,-.9691;.5536,.874,1.683;-1.9549,-1.0891,.9889;1.5755,-1.5843,-1.1051;1.4407,.6439,2.1145;.2549,1.814,1.9111;-1.3496,-1.9845,.8539;-3.0108,-1.3387,.8833;-1.7684,-.6567,1.9704;2.1177,-2.4842,-.8208;2.2122,-.9277,-1.7005;.6854,-1.8541,-1.6806; 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 CONF8 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 37 515.4355276113 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 -0.0116259748 0.000000 2.109755 0.000000 3.019469 1.622654 0.000000 2.959665 1.482810 2.625954 0.000000 3.026648 1.678673 2.472836 2.747837 0.000000 1.842270 3.041625 3.270823 4.352565 3.260103 0.000000 3.683456 2.634302 1.443165 3.080694 3.855069 4.134416 0.000000 3.921818 2.291750 2.550695 3.214999 1.012931 3.974943 3.917776 0.000000 3.346853 2.286186 3.411791 2.998180 1.012309 3.763151 4.731811 1.678304 0.000000 2.445698 3.180511 2.847250 4.533760 3.532865 1.089176 3.543202 4.035287 4.256837 0.000000 2.387637 4.016828 4.293837 5.217139 4.270928 1.090138 5.004797 5.026156 4.654072 1.782498 0.000000 2.442430 3.163002 3.502251 4.548198 2.795992 1.088583 4.636850 3.465647 3.193996 1.784586 1.786131 0.000000 4.565813 3.526774 2.034314 4.082222 4.471374 4.669832 1.088399 4.342694 5.422879 3.882921 5.524296 5.121721 0.000000 4.175861 2.860503 2.091989 2.758352 4.176778 4.962169 1.091361 4.197536 4.938777 4.508722 5.841615 5.421588 1.790389 0.000000 3.310867 2.933058 2.091469 3.383304 4.332899 3.831728 1.093736 4.605766 5.151719 3.253016 4.527783 4.558950 1.785515 1.785978 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:1.4087,.1238,-.8601;-.4311,-.5467,-.0747;-1.0805,.6887,.7529;-1.2721,-1.0921,-1.1674;-.0332,-1.4951,1.252;2.1864,.8179,.6589;-1.8016,1.7011,.0195;-.7429,-1.525,1.9741;.3014,-2.4199,1.0121;1.5871,1.638,1.0522;3.1656,1.1894,.356;2.2974,.0411,1.4134;-2.2138,2.3781,.7654;-2.6021,1.2492,-.5688;-1.1225,2.2468,-.6417; 2.2377595 1.5185650 1.3398496 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= 8.07D-05 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= 402 402 402 402 402 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1025.99661993790 -1026.02464557267 -0.028025634768 -1026.05053936051 -0.025893787840 -1026.05357959457 -0.003040234066 -1026.05368963391 -0.000110039337 -1026.05370564705 -0.000016013143 -1026.05370640230 -0.000000755252 -1026.05370648609 -0.000000083784 -1026.05370649661 -0.000000010519 -1026.05370649720 -0.000000000592 -1026.05370649719 0.000000000014 -1026.05370650 11 1.023638178241e+03 -3.461751468832e+03 8.966356824570e+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. PT1653.500S 2024-05-16T19:25:11.000 -88.85674 -77.16047 -19.16138 -19.08252 -14.33093 -10.23214 -10.20442 -7.94237 -6.63989 -5.90561 -5.90239 -5.89733 -4.80309 -4.80178 -4.79995 -1.06557 -0.96995 -0.89844 -0.78884 -0.71969 -0.66311 -0.58000 -0.53567 -0.50429 -0.48029 -0.46100 -0.44760 -0.43848 -0.42761 -0.39762 -0.37295 -0.35256 -0.32916 -0.31283 -0.29588 -0.28886 -0.25761 -0.01995 -0.00125 0.00651 0.02075 0.02346 0.03251 0.04514 0.04821 0.05122 0.05582 0.06491 0.06832 0.07786 0.08250 0.09415 0.09496 0.10067 0.10918 0.12039 0.12748 0.12836 0.13892 0.14690 0.15141 0.15375 0.16738 0.17776 0.18601 0.18816 0.19941 0.21348 0.22855 0.23184 0.24226 0.24815 0.25247 0.25881 0.27244 0.27792 0.28202 0.28485 0.29433 0.30551 0.31539 0.31723 0.32173 0.33507 0.33975 0.35141 0.35548 0.36754 0.37199 0.38948 0.41289 0.41811 0.43984 0.44449 0.45393 0.46252 0.47559 0.48108 0.50059 0.50920 0.51192 0.52371 0.54827 0.56078 0.57913 0.59185 0.60629 0.61708 0.62504 0.64389 0.64722 0.65510 0.66967 0.68965 0.69597 0.70738 0.72413 0.73258 0.74507 0.76430 0.78218 0.79254 0.80450 0.82014 0.83082 0.84110 0.86092 0.87594 0.88293 0.91047 0.91814 0.93009 0.95059 0.96309 0.96990 0.98018 0.99856 1.00356 1.02792 1.02841 1.03963 1.05032 1.06089 1.07737 1.08214 1.08924 1.09864 1.10619 1.11364 1.13260 1.14443 1.15201 1.15896 1.16403 1.17484 1.18401 1.19267 1.20859 1.23419 1.24284 1.26119 1.27490 1.27987 1.30580 1.31734 1.33176 1.35454 1.36812 1.37954 1.39014 1.40442 1.40999 1.43964 1.44303 1.46646 1.47192 1.50181 1.52094 1.55013 1.61231 1.63548 1.66234 1.69729 1.73238 1.74431 1.75829 1.77339 1.80773 1.81705 1.84788 1.86750 1.89193 1.90661 1.93698 1.95801 1.97978 1.98955 2.02750 2.04495 2.05130 2.07992 2.10250 2.11395 2.13243 2.16066 2.17809 2.20038 2.22249 2.25737 2.32720 2.32974 2.36633 2.40073 2.44607 2.45459 2.47376 2.62772 2.65727 2.69267 2.72031 2.73214 2.74259 2.78324 2.81649 2.84176 2.91742 2.94123 2.94414 2.99933 3.03371 3.07963 3.11254 3.14641 3.15725 3.20434 3.28464 3.32553 3.32634 3.32899 3.35234 3.38308 3.42870 3.49732 3.51452 3.52753 3.53219 3.54196 3.54334 3.57910 3.58828 3.59810 3.62526 3.64809 3.66681 3.72212 3.75483 3.78577 3.83065 3.87247 3.89798 3.93677 3.95626 4.00036 4.07598 4.11581 4.18064 4.21653 4.22199 4.23570 4.25168 4.25530 4.27117 4.30210 4.36104 4.36721 4.39275 4.40020 4.41991 4.44764 4.47528 4.49862 4.51354 4.57331 4.64515 4.70436 4.76485 4.78515 4.79779 4.83574 4.91852 4.93301 4.98123 5.04207 5.06236 5.09407 5.10152 5.13327 5.18744 5.19362 5.22420 5.25866 5.31777 5.35166 5.37599 5.40210 5.51518 5.58187 5.61935 5.63332 5.67956 5.69926 5.73527 5.74814 5.81549 5.82737 5.87559 5.99232 6.07961 6.22168 6.27514 6.42275 7.15731 7.16483 7.26341 7.32873 7.44966 7.76721 7.80022 7.91983 7.92582 8.09681 8.15694 8.23895 10.25468 10.28229 10.47380 10.65651 10.97448 14.15267 14.23132 14.29899 14.37702 14.38944 14.40494 14.42301 14.47390 14.51221 14.52463 14.69373 14.90689 15.09748 17.44628 17.69142 17.84952 24.14950 24.26333 35.68916 50.11128 50.15449 164.23340 189.25559 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 -0.398458 1.301453 -0.573990 -0.518882 -0.671644 -0.442967 -0.126990 0.201788 0.200439 0.182968 0.169470 0.196146 0.146334 0.171421 0.162911 -0.00000 1.0855 1.3886 3.3551 3.7899 -54.8984 -51.2193 -60.4721 -3.3755 -2.3435 -5.5856 0.6315 4.3106 -4.9421 -3.3755 -2.3435 -5.5856 -0.8840 -8.0870 11.2900 -2.9627 14.1286 8.5775 -2.9708 -2.3037 12.5049 6.8289 -669.1583 -382.3793 -293.5309 -0.9789 -2.2809 -20.1592 -17.3032 -14.4050 -13.2224 -181.6638 -172.3248 -115.4834 -8.1382 -8.1687 -0.1765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methamidophos CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0537065 RMSD=6.485e-09 Dipole=-0.0793023,-1.0124696,1.0917556 Quadrupole=0.8771329,-0.7972689,-0.079864,-1.1837933,0.3438318,6.0291002 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5845646194 0.14242705 -0.3302850043 0 0.4591295172 0.5044540328 0.0482862503 0 1.1972274851 -0.9383708111 0.1287376699 0 0.9982674831 1.4387576203 -0.9691285192 0 0.5536258535 0.8740414584 1.6830400015 0 -1.95486933 -1.0890864672 0.9888838424 0 1.5754687955 -1.5843232818 -1.1051194755 0 1.4407111393 0.6438975631 2.1144834256 0 0.2548747085 1.8139943662 1.9110878177 0 -1.3496348394 -1.9845114285 0.8539369052 0 -3.0107782734 -1.3387270076 0.8833495058 0 -1.768382536 -0.6567398191 1.9703688344 0 2.1177411016 -2.4841639834 -0.8207944855 0 2.2121595814 -0.9276793314 -1.700529237 0 0.6853500462 -1.8540561296 -1.6806110024