Gaussian 16 GINC-FUENTE APULGAR Optimization prothiocarb CONF3 gas EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 172.16339999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8566,1.0145,.103;-1.8085,-1.6387,.2371;2.5763,.8326,-.1303;.1104,-.6066,-.4161;2.2188,-1.5923,.3951;3.1619,-.5007,-.1004;.9683,-1.7678,-.4603;3.3638,1.7366,-.9391;2.3621,1.3745,1.1956;-1.173,-.6444,-.0191;-3.5738,.619,.525;-4.4144,.2229,-.6736;2.7764,-2.5327,.3834;1.9302,-1.4292,1.4363;3.46,-.7522,-1.1227;4.0873,-.5159,.5006;.3962,-2.6288,-.1187;1.2601,-1.9729,-1.4963;3.4486,1.3532,-1.9565;4.382,1.8938,-.5513;2.875,2.7097,-.9927;3.2951,1.4842,1.7697;1.6851,.7432,1.7701;1.8958,2.3572,1.1214;.5854,.2779,-.5554;-3.565,-.1661,1.2798;-3.9613,1.523,.9969;-5.4447,.0352,-.3657;-4.4255,1.0096,-1.4269;-4.0327,-.6872,-1.1317; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4608179/Gau-15872.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4608179/" chk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/gas/CONF3/opt-b #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 prothiocarb CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.7984 1.812 1.2075 1.4565 1.4462 1.4483 1.4444 1.3439 1.0137 1.5253 1.5252 1.0934 1.0928 1.0943 1.1035 1.0887 1.0956 1.0905 1.1008 1.0903 1.101 1.0894 1.0902 1.5166 1.0892 1.0908 1.0916 1.0893 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 100.0615 111.3901 112.5321 111.0163 123.6182 114.7707 120.84 114.0267 107.2637 111.4707 108.2482 109.5752 105.8544 114.4045 107.5035 111.161 107.9014 109.3735 106.0958 112.1645 108.2983 109.7342 110.2344 109.4778 106.7808 110.1417 113.3222 109.9511 107.8759 107.6249 107.7304 112.9109 110.9652 109.7682 108.0204 107.9513 107.0037 123.036 110.9211 126.0414 113.4663 108.1226 104.8638 111.338 111.1923 107.4833 110.1921 111.3199 110.9047 108.037 107.8169 108.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -4.3289 176.0865 -80.2148 43.8038 158.2548 -163.9799 -44.1773 71.5316 70.6049 -169.5926 -53.8836 58.2908 -62.6511 176.7308 -175.4555 63.6026 -57.0154 61.2291 -60.2108 -178.2766 -64.3894 174.1708 56.105 -122.2612 -0.3868 115.8247 47.7297 169.6041 -74.1844 172.7999 -6.7695 3.3912 -176.1782 60.9357 -58.644 -173.6317 -179.2262 61.1941 -53.7936 -63.7809 176.6393 61.6517 -65.4288 173.8092 56.6316 175.289 54.5269 -62.6507 60.2931 -60.4689 -177.6465 -177.7695 -57.923 62.9256 59.9789 179.8254 -59.326 -59.8488 59.9976 -179.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 392 A 380 A 590 392 858.6218428737 30 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= 380 RedAO= T EigKep= 1.91D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00396 0.00542 0.00564 0.00597 0.00842 0.00938 0.01080 0.01135 0.02130 0.02714 0.02875 0.03832 0.04261 0.04397 0.04731 0.05033 0.05217 0.05281 0.05565 0.05704 0.05804 0.05825 0.07278 0.07299 0.07632 0.07670 0.08554 0.09592 0.09984 0.11651 0.12504 0.13159 0.13982 0.14358 0.14636 0.15486 0.15943 0.16002 0.16009 0.16014 0.16022 0.16087 0.16164 0.16823 0.17341 0.17654 0.20702 0.22041 0.22296 0.22584 0.23422 0.24571 0.25325 0.26728 0.29197 0.29986 0.30594 0.33288 0.33592 0.33670 0.34177 0.34295 0.34440 0.34499 0.34571 0.34671 0.34745 0.34768 0.34796 0.34837 0.34876 0.34972 0.35117 0.35321 0.36116 0.37705 0.38722 0.39106 0.41953 0.45379 0.52247 0.54528 1.01894 -4.17545537e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.45223 3.47078 2.29768 2.78252 2.76071 2.76596 2.76075 2.56218 1.92111 2.89870 2.89995 2.07056 2.06722 2.06976 2.09019 2.05944 2.07097 2.06456 2.08798 2.06419 2.08702 2.06059 2.06317 2.88224 2.06032 2.06430 2.06965 2.06467 2.06137 1.72430 1.93718 1.95886 1.93475 2.13027 1.99259 2.08107 1.98688 1.87615 1.93990 1.89388 1.90645 1.85516 1.99816 1.87067 1.92858 1.88876 1.91039 1.86154 1.96118 1.87631 1.89523 1.93083 1.91694 1.88104 1.91855 1.96444 1.91494 1.88965 1.88691 1.88745 1.95853 1.92967 1.91134 1.89427 1.89356 1.87420 2.13497 1.95332 2.19488 1.98379 1.86528 1.82260 1.94091 1.95042 1.89423 1.91811 1.94240 1.92506 1.89069 1.88737 1.89900 -0.06107 3.07583 -1.37006 0.77784 2.78314 -2.89545 -0.80059 1.22129 1.21193 -2.97640 -0.95451 1.02630 -1.08155 3.09909 -3.06752 1.10782 -0.99472 1.04512 -1.07242 -3.13416 -1.13203 3.03362 0.97188 -1.81951 0.30900 2.33963 0.90098 3.02949 -1.22307 2.93233 -0.21415 0.23233 -2.91414 1.04968 -1.03507 -3.05741 -3.13538 1.06306 -0.95927 -1.11195 3.08648 1.06415 -1.15265 3.03332 0.95898 3.04241 0.94520 -1.12915 1.02697 -1.07024 3.13860 -3.11711 -1.02271 1.08676 1.06018 -3.12860 -1.01913 -1.05963 1.03477 -3.13894 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00010 -0.00002 0.00007 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00018 -0.00004 -0.00003 -0.00006 0.00013 0.00017 0.00016 0.00007 0.00011 0.00011 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00013 -0.00010 -0.00013 -0.00020 -0.00017 -0.00020 -0.00043 -0.00045 -0.00045 -0.00014 -0.00017 -0.00016 0.00009 -0.00000 -0.00019 -0.00028 0.00005 -0.00001 0.00002 0.00006 -0.00000 0.00002 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00002 -0.00004 0.00004 -0.00000 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00010 0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00011 -0.00005 -0.00011 -0.00002 -0.00000 -0.00004 -0.00003 -0.00001 -0.00005 -0.00002 -0.00000 -0.00004 0.00002 0.00001 -0.00000 0.00005 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00005 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00005 0.00000 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00013 0.00001 0.00001 -0.00001 0.00009 0.00014 0.00014 0.00003 0.00008 0.00008 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00020 -0.00019 -0.00019 -0.00025 -0.00024 -0.00024 -0.00044 -0.00045 -0.00044 -0.00015 -0.00016 -0.00015 0.00004 -0.00011 -0.00024 -0.00039 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00007 -0.00001 0.00000 -0.00001 3.45232 3.47073 2.29767 2.78252 2.76070 2.76594 2.76075 2.56215 1.92112 2.89869 2.89997 2.07056 2.06723 2.06976 2.09020 2.05944 2.07097 2.06456 2.08799 2.06420 2.08703 2.06061 2.06317 2.88223 2.06033 2.06430 2.06965 2.06468 2.06138 1.72428 1.93721 1.95883 1.93480 2.13032 1.99259 2.08113 1.98690 1.87615 1.93990 1.89386 1.90644 1.85517 1.99814 1.87070 1.92856 1.88880 1.91038 1.86154 1.96116 1.87631 1.89525 1.93083 1.91693 1.88103 1.91855 1.96446 1.91494 1.88964 1.88690 1.88745 1.95854 1.92966 1.91136 1.89426 1.89355 1.87419 2.13496 1.95332 2.19490 1.98382 1.86529 1.82261 1.94090 1.95042 1.89420 1.91813 1.94241 1.92506 1.89069 1.88735 1.89898 -0.06106 3.07569 -1.37005 0.77786 2.78314 -2.89536 -0.80045 1.22143 1.21196 -2.97632 -0.95443 1.02627 -1.08158 3.09906 -3.06753 1.10781 -0.99474 1.04493 -1.07261 -3.13434 -1.13227 3.03338 0.97164 -1.81995 0.30855 2.33919 0.90082 3.02932 -1.22322 2.93237 -0.21426 0.23209 -2.91453 1.04971 -1.03508 -3.05743 -3.13535 1.06304 -0.95930 -1.11192 3.08648 1.06413 -1.15263 3.03335 0.95902 3.04243 0.94523 -1.12911 1.02699 -1.07022 3.13863 -3.11715 -1.02274 1.08672 1.06012 -3.12865 -1.01920 -1.05964 1.03477 -3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001307 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.956881e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8268 1.8367 1.2159 1.4724 1.4609 1.4637 1.4609 1.3558 1.0166 1.5339 1.5346 1.0957 1.0939 1.0953 1.1061 1.0898 1.0959 1.0925 1.1049 1.0923 1.1044 1.0904 1.0918 1.5252 1.0903 1.0924 1.0952 1.0926 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.7952 110.9925 112.2344 110.8533 122.0555 114.1668 119.2367 113.84 107.4956 111.1484 108.5113 109.2314 106.2926 114.486 107.1815 110.4998 108.2182 109.4573 106.6584 112.3672 107.5048 108.5884 110.6282 109.8323 107.7755 109.925 112.5543 109.7181 108.269 108.1117 108.1432 112.2154 110.5617 109.5119 108.5336 108.4929 107.3835 122.3249 111.9172 125.7573 113.6631 106.8724 104.427 111.2061 111.7509 108.5315 109.8997 111.2912 110.2977 108.3287 108.1381 108.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 -3.4993 176.232 -78.4986 44.567 159.4625 -165.8968 -45.8705 69.975 69.4386 -170.535 -54.6896 58.8025 -61.9682 177.565 -175.7558 63.4736 -56.9933 59.8811 -61.445 -179.5739 -64.8603 173.8136 55.6847 -104.2503 17.7043 134.0509 51.6223 173.5768 -70.0766 168.0099 -12.2699 13.3118 -166.968 60.142 -59.3052 -175.1765 -179.6439 60.9089 -54.9624 -63.7103 176.8425 60.9713 -66.0418 173.7965 54.9454 174.3175 54.1558 -64.6953 58.8413 -61.3204 179.8285 -178.5973 -58.597 62.2667 60.7441 -179.2556 -58.3919 -60.7121 59.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0276815417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 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6.608791 7.874414 4.272335 3.198449 3.667038 2.486880 5.355230 5.147698 3.745157 2.595906 3.067148 0.000000 3.609680 4.073662 2.110090 2.958361 2.772359 2.710733 3.408953 3.358397 1.090420 3.316023 4.928586 6.175619 3.744252 2.220139 3.725420 3.025146 4.055129 4.231875 4.187411 3.749187 3.607530 1.781655 0.000000 3.903053 5.267379 2.098058 3.789683 4.053498 3.378232 4.527317 2.617960 1.091783 4.253188 5.458017 6.700984 5.052659 3.815693 4.161890 3.674625 5.369451 5.088320 3.606960 3.035038 2.364846 1.782302 1.758513 0.000000 2.675019 3.167703 2.144137 1.016609 2.701265 2.772330 2.093769 3.225234 2.748247 2.053838 4.351369 5.072551 3.726092 2.987664 3.142014 3.783854 2.952639 2.497955 3.434146 4.179960 3.433048 3.790082 2.605730 3.009071 0.000000 2.392572 2.493646 6.122899 4.074983 5.750537 6.612121 5.077474 7.359038 5.622427 2.753311 1.090275 2.172096 6.562545 5.192236 7.320619 7.315788 4.853473 5.943932 7.857859 8.131704 7.282522 6.465944 4.731405 5.570231 4.535907 0.000000 2.359309 3.898042 6.535798 4.855536 6.802658 7.354845 6.129655 7.539642 5.966232 3.695797 1.092379 2.180458 7.747254 6.315873 8.032449 8.082174 6.141743 6.883070 8.074401 8.354249 7.205039 6.852264 5.288318 5.583497 5.006303 1.771737 0.000000 3.781294 3.988652 8.018449 5.604163 7.693087 8.554072 6.655579 9.117295 7.761939 4.330019 2.159375 1.095209 8.460890 7.349436 9.066234 9.406221 6.330340 7.269581 9.433070 10.030925 8.933618 8.714818 6.994499 7.587040 6.097513 2.515063 2.523995 0.000000 3.025292 4.037276 7.236498 4.954146 7.325275 7.941424 6.188436 8.143498 7.166173 3.915231 2.174898 1.092578 8.188949 7.170728 8.326728 8.883194 6.107328 6.626661 8.360974 9.137347 7.853183 8.208798 6.600741 6.869611 5.251813 3.082880 2.534655 1.773638 0.000000 3.041134 2.697159 6.854202 4.185940 6.348790 7.247729 5.142506 7.966710 6.865954 3.032854 2.161130 1.090829 7.067989 6.188420 7.634728 8.178451 4.804915 5.643960 8.145707 8.922419 7.914706 7.870851 6.145193 6.842533 4.798552 2.504122 3.079128 1.770091 1.775380 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8258,-1.0682,-.1429;1.7813,1.5563,.406;-2.5397,-.7203,-.125;-.0801,.7096,-.6244;-2.0536,1.6668,.5523;-3.0893,.6254,.1098;-.9255,1.8902,-.4637;-3.4939,-1.5562,-.8496;-2.1157,-1.3697,1.1163;1.1575,.6307,-.0763;3.4925,-.7419,.5562;4.4655,-.1247,-.4431;-2.5822,2.6152,.6994;-1.6191,1.4042,1.5213;-3.5328,.9628,-.8331;-3.9104,.5848,.8498;-.2834,2.7129,-.1498;-1.3504,2.151,-1.4397;-3.7424,-1.093,-1.8073;-4.4319,-1.7136,-.2872;-3.0495,-2.5337,-1.0502;-2.949,-1.488,1.8314;-1.3243,-.7949,1.5983;-1.71,-2.3579,.8908;-.5932,-.1466,-.8173;3.3515,-.0935,1.4213;3.8366,-1.7178,.9063;5.443,.0202,.0291;4.5978,-.7673,-1.3167;4.1008,.8485,-.7745; 1.4529847 0.3936424 0.3381531 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 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= 380 RedAO= T EigKep= 2.10D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 -1.26278987e+00 -4.61417871e-01 -5.78067186e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002416338 0.012425784 0.000812855 -0.008480645 -0.013000771 0.003791586 -0.003586421 0.000453245 -0.001989891 0.004614602 0.002385390 -0.003031568 0.001397563 -0.003188993 0.002957869 0.003955794 -0.005793745 -0.001783243 0.002025737 -0.007290129 -0.001524901 0.002128625 0.005412801 -0.006397211 -0.003825942 0.003194694 0.007554393 0.002480574 0.004780214 -0.001760290 -0.005275169 -0.000419799 0.003733247 -0.002908953 -0.001445941 -0.002599287 0.000761379 -0.001549747 -0.000054247 -0.000525995 0.000958355 0.000774598 -0.000023580 0.000026405 -0.001045814 0.001566136 0.000922083 0.001474490 -0.001891483 -0.000140370 0.000596312 0.000508824 0.000148497 -0.001772235 0.000055126 -0.000785467 -0.001499043 0.002502464 -0.000354086 0.001952307 -0.000866047 0.001491043 0.000131651 0.002808438 -0.000253455 0.000560622 -0.000728106 -0.000999864 0.000135177 -0.000673300 0.001405950 -0.000395166 0.000886273 0.002032822 0.000055649 0.001449659 -0.001559898 0.000133200 0.000051326 0.001645570 0.000313250 -0.002348794 -0.000446213 0.000896182 0.000110277 0.001788658 -0.001560682 0.001415299 -0.001843034 -0.000459808 0.013000771 0.003210268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.827705812075 -898.827739411957 -0.000033599882 -898.827739630327 -0.000000218370 -898.827739850900 -0.000000220572 -898.827739864855 -0.000000013955 -898.827739866869 -0.000000002015 -898.827739866921 -0.000000000052 -898.827739867022 -0.000000000101 -898.827739867019 0.000000000003 -898.827739867 9 8.960081109821e+02 -3.829403105610e+03 1.175995554800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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) PT13135.100S 2022-12-16T18:34:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.250907 -0.322756 -0.092680 -0.025845 -0.255878 -0.287462 -0.296572 -0.304046 -0.432580 -0.271503 -0.218639 -0.624574 0.153459 0.155163 0.140387 0.136275 0.194147 0.145869 0.138333 0.122454 0.138978 0.131469 0.153927 0.149433 0.316617 0.194381 0.165598 0.131933 0.145105 0.168099 -0.00000 -88.84330 -19.09604 -14.33259 -14.32519 -10.28963 -10.20877 -10.20808 -10.19944 -10.19695 -10.19618 -10.18142 -10.15736 -7.93009 -5.89373 -5.88999 -5.88439 -1.04841 -0.94238 -0.92490 -0.80222 -0.78687 -0.72317 -0.71972 -0.69376 -0.64478 -0.60569 -0.58479 -0.58265 -0.50977 -0.49417 -0.48305 -0.47264 -0.46522 -0.45190 -0.44286 -0.43576 -0.42105 -0.41193 -0.40517 -0.39385 -0.38837 -0.38196 -0.37882 -0.37527 -0.35709 -0.35016 -0.34986 -0.32755 -0.26898 -0.26020 -0.24237 -0.23369 -0.00581 0.00299 0.00844 0.01439 0.02054 0.02202 0.03068 0.03490 0.03816 0.04081 0.04705 0.04960 0.05562 0.05764 0.06222 0.07081 0.07847 0.07882 0.08356 0.08765 0.09246 0.09505 0.10015 0.10314 0.10677 0.11450 0.11490 0.12044 0.12700 0.13177 0.13808 0.14309 0.14692 0.15293 0.15819 0.16500 0.16821 0.17538 0.17862 0.18506 0.18934 0.19004 0.19524 0.20074 0.20219 0.20693 0.21481 0.21678 0.22131 0.22316 0.22962 0.23381 0.23562 0.24060 0.24424 0.25282 0.25474 0.26187 0.26528 0.27092 0.27424 0.27897 0.28602 0.29028 0.30026 0.30784 0.31194 0.31803 0.32048 0.33409 0.33766 0.34358 0.34945 0.35818 0.36453 0.36609 0.38073 0.38463 0.39266 0.40808 0.41139 0.43631 0.44662 0.45465 0.46110 0.47658 0.48924 0.51091 0.51194 0.52030 0.52105 0.54033 0.54230 0.55605 0.56768 0.57087 0.57634 0.58102 0.60165 0.60574 0.61773 0.62987 0.63408 0.64825 0.65370 0.65985 0.66879 0.67284 0.68144 0.68969 0.69212 0.70143 0.70706 0.71247 0.72219 0.73371 0.73627 0.74299 0.75096 0.75711 0.75988 0.77444 0.77907 0.79962 0.82185 0.84533 0.84791 0.86167 0.87145 0.88234 0.89275 0.90012 0.92882 0.94476 0.95383 0.97214 0.99092 0.99610 1.03754 1.04422 1.06011 1.08870 1.09270 1.09881 1.10586 1.12770 1.14530 1.17297 1.18062 1.20090 1.20830 1.24064 1.24625 1.29343 1.30727 1.33607 1.34592 1.37151 1.38915 1.39434 1.42024 1.44071 1.45536 1.46638 1.47552 1.48863 1.51007 1.52673 1.54099 1.54411 1.54938 1.55240 1.56770 1.57405 1.58387 1.59658 1.60062 1.60418 1.61632 1.61958 1.62122 1.63928 1.65425 1.66428 1.67155 1.67937 1.69090 1.70593 1.71514 1.72499 1.74235 1.74643 1.75106 1.76407 1.76833 1.77526 1.78913 1.79959 1.81039 1.83281 1.85291 1.85795 1.87871 1.89137 1.91668 1.96286 1.96521 1.99048 2.00956 2.02376 2.03320 2.04292 2.05841 2.06676 2.07885 2.10086 2.10615 2.12302 2.14918 2.16302 2.16803 2.18018 2.20073 2.26558 2.27455 2.29029 2.30469 2.30951 2.35250 2.39166 2.42027 2.44047 2.45366 2.45593 2.46613 2.47061 2.48844 2.50365 2.51071 2.52009 2.52325 2.55021 2.55134 2.57632 2.58962 2.59089 2.59725 2.60339 2.62212 2.62303 2.63944 2.64335 2.66609 2.66802 2.68439 2.69041 2.70764 2.71387 2.74608 2.74928 2.77148 2.79921 2.80645 2.82204 2.83207 2.84516 2.85879 2.87052 2.87559 2.90544 2.93483 2.96678 2.97775 3.00502 3.06032 3.07757 3.10102 3.14277 3.17237 3.19967 3.29757 3.34539 3.37127 3.42635 3.52110 3.54436 3.60947 3.64524 3.70752 3.75443 3.76594 3.76817 3.78660 3.80332 3.80886 3.81500 3.82938 3.83423 3.86222 3.94615 4.02508 4.09852 4.16263 4.22709 4.34728 4.81988 4.85206 4.85528 4.92205 5.08355 5.25296 5.75700 7.95049 17.34670 17.49272 17.51386 23.82306 23.85009 23.86585 23.90496 23.91802 23.93091 23.95886 23.96702 35.51069 35.59356 49.99706 189.11867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.273253 -0.313314 -0.093771 0.020667 -0.175682 -0.334165 -0.330978 -0.302485 -0.433544 -0.318214 -0.220461 -0.643915 0.151143 0.155084 0.140273 0.138335 0.194673 0.145487 0.138613 0.123163 0.140247 0.131814 0.154209 0.153558 0.293496 0.197640 0.166501 0.132684 0.146124 0.169566 -0.00000 -1.22761028e+00 -4.08867292e-01 1.03613265e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1203 -1.0392 0.0263 3.2889 -76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497 5.5068 -2.8723 -2.6345 -5.3271 1.8041 -1.9497 13.7490 0.4216 0.9121 -14.5030 -12.2441 0.3514 -3.3227 1.7585 -3.3922 -5.0480 -3438.0433 -859.9737 -321.3153 -34.7410 47.4036 -16.2741 -2.1856 17.5806 1.2509 -734.0006 -637.7743 -202.4076 -8.4892 3.5382 2.0777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.8277399 3.934E-9 4.473E-6 4.2021494,-2.4505383,-1.7516111,-3.740537,-1.661348,1.4313585 C01 [X(C8H18N2O1S1)] 1.2203931 0.4293207 0.0251224 -0.000014618 0.000012339 0.000002359 -0.000005792 0.000000461 -0.000007239 0.000002870 0.000005878 0.000004032 -0.000003733 -0.000004109 -0.000001218 0.000002553 0.000003510 0.000004237 -0.000000818 -0.000001425 -0.000004724 -0.000001051 0.000000510 -0.000001400 -0.000007639 -0.000003579 -0.000000889 0.000002787 -0.000003245 -0.000009206 0.000012916 -0.000013423 0.000014606 0.000014060 0.000000895 -0.000010146 -0.000001836 0.000001045 0.000004861 0.000000404 0.000000216 -0.000001879 -0.000000797 0.000001644 0.000002116 0.000002077 0.000000502 0.000001349 -0.000000917 0.000000885 0.000002653 -0.000000240 -0.000000697 0.000001670 0.000000828 -0.000000630 -0.000000034 0.000000145 -0.000000585 -0.000000526 0.000002525 0.000001727 0.000000035 -0.000000797 0.000000801 -0.000000764 0.000001222 0.000000066 0.000002994 -0.000002837 -0.000000680 -0.000000337 0.000000922 0.000001319 0.000000813 0.000000689 0.000002148 -0.000004167 -0.000001577 -0.000001251 0.000002503 -0.000001507 0.000000531 0.000001798 -0.000000308 -0.000001629 -0.000000011 -0.000000419 -0.000000564 -0.000002254 0.000000888 -0.000002662 -0.000001232 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8037,1.0995,-.1246;-1.7085,-1.5527,.2597;2.5671,.8293,-.1661;.1279,-.6106,-.7321;2.129,-1.6035,.3657;3.1422,-.5183,-.0202;.9951,-1.7836,-.6525;3.4996,1.7254,-.8456;2.1441,1.3928,1.1168;-1.1055,-.588,-.1694;-3.4577,.7008,.5674;-4.4295,.1294,-.4599;2.6754,-2.5496,.4489;1.6995,-1.4093,1.3529;3.5822,-.7886,-.986;3.9696,-.509,.7138;.3704,-2.6356,-.3847;1.4148,-1.9759,-1.6464;3.7467,1.327,-1.8324;4.4402,1.8644,-.2827;3.0364,2.7053,-.9812;2.9821,1.4815,1.8306;1.3675,.7752,1.569;1.7191,2.3857,.9566;.6242,.2649,-.8758;-3.297,.0026,1.3892;-3.8152,1.6468,.9803;-5.3997,-.062,.0108;-4.5814,.8225,-1.2907;-4.0513,-.8147,-.8543; Gaussian 16 GINC-FUENTE APULGAR Optimization prothiocarb CONF3 gas EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8037,1.0995,-.1246;-1.7085,-1.5527,.2597;2.5671,.8293,-.1661;.1279,-.6106,-.7321;2.129,-1.6035,.3657;3.1422,-.5183,-.0202;.9951,-1.7836,-.6525;3.4996,1.7254,-.8456;2.1441,1.3928,1.1168;-1.1055,-.588,-.1694;-3.4577,.7008,.5674;-4.4295,.1294,-.4599;2.6754,-2.5496,.4489;1.6995,-1.4093,1.3529;3.5822,-.7886,-.986;3.9696,-.509,.7138;.3704,-2.6356,-.3847;1.4148,-1.9759,-1.6464;3.7467,1.327,-1.8324;4.4402,1.8644,-.2827;3.0364,2.7053,-.9812;2.9821,1.4815,1.8306;1.3675,.7752,1.569;1.7191,2.3857,.9566;.6242,.2649,-.8758;-3.297,.0026,1.3892;-3.8152,1.6468,.9803;-5.3997,-.062,.0108;-4.5814,.8225,-1.2907;-4.0513,-.8147,-.8543; Optimization prothiocarb CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8268 1.8367 1.2159 1.4724 1.4609 1.4637 1.4609 1.3558 1.0166 1.5339 1.5346 1.0957 1.0939 1.0953 1.1061 1.0898 1.0959 1.0925 1.1049 1.0923 1.1044 1.0904 1.0918 1.5252 1.0903 1.0924 1.0952 1.0926 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.7952 110.9925 112.2344 110.8533 122.0555 114.1668 119.2367 113.84 107.4956 111.1484 108.5113 109.2314 106.2926 114.486 107.1815 110.4998 108.2182 109.4573 106.6584 112.3672 107.5048 108.5884 110.6282 109.8323 107.7755 109.925 112.5543 109.7181 108.269 108.1117 108.1432 112.2154 110.5617 109.5119 108.5336 108.4929 107.3835 122.3249 111.9172 125.7573 113.6631 106.8724 104.427 111.2061 111.7509 108.5315 109.8997 111.2912 110.2977 108.3287 108.1381 108.8045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -3.4993 176.232 -78.4986 44.567 159.4625 -165.8968 -45.8705 69.975 69.4386 -170.535 -54.6896 58.8025 -61.9682 177.565 -175.7558 63.4736 -56.9933 59.8811 -61.445 -179.5739 -64.8603 173.8136 55.6847 -104.2503 17.7043 134.0509 51.6223 173.5768 -70.0766 168.0099 -12.2699 13.3118 -166.968 60.142 -59.3052 -175.1765 -179.6439 60.9089 -54.9624 -63.7103 176.8425 60.9713 -66.0418 173.7965 54.9454 174.3175 54.1558 -64.6953 58.8413 -61.3204 179.8285 -178.5973 -58.597 62.2667 60.7441 -179.2556 -58.3919 -60.7121 59.2882 -179.8481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00284 0.00349 0.00391 0.00503 0.00511 0.00531 0.00633 0.00875 0.01794 0.01907 0.02645 0.03860 0.03933 0.04185 0.04428 0.04513 0.04541 0.04578 0.04797 0.04929 0.05610 0.06156 0.06187 0.06210 0.06271 0.06601 0.07225 0.08267 0.08796 0.09016 0.10690 0.11496 0.12245 0.12322 0.12480 0.12747 0.13239 0.13462 0.13930 0.14474 0.16150 0.16294 0.16549 0.16704 0.17082 0.17561 0.19399 0.20130 0.20323 0.21669 0.22423 0.22967 0.23465 0.26040 0.27379 0.27669 0.29833 0.30022 0.30149 0.30338 0.31893 0.32290 0.32690 0.32989 0.33297 0.33340 0.33399 0.33460 0.33596 0.33632 0.33710 0.33991 0.34246 0.34452 0.34778 0.35354 0.35664 0.36162 0.41493 0.43544 0.46478 0.52315 0.80039 Angle between quadratic step and forces= 76.11 degrees. 1 2 0.00072024 0.00000027 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.45223 3.47078 2.29768 2.78252 2.76071 2.76596 2.76075 2.56218 1.92111 2.89870 2.89995 2.07056 2.06722 2.06976 2.09019 2.05944 2.07097 2.06456 2.08798 2.06419 2.08702 2.06059 2.06317 2.88224 2.06032 2.06430 2.06965 2.06467 2.06137 1.72430 1.93718 1.95886 1.93475 2.13027 1.99259 2.08107 1.98688 1.87615 1.93990 1.89388 1.90645 1.85516 1.99816 1.87067 1.92858 1.88876 1.91039 1.86154 1.96118 1.87631 1.89523 1.93083 1.91694 1.88104 1.91855 1.96444 1.91494 1.88965 1.88691 1.88745 1.95853 1.92967 1.91134 1.89427 1.89356 1.87420 2.13497 1.95332 2.19488 1.98379 1.86528 1.82260 1.94091 1.95042 1.89423 1.91811 1.94240 1.92506 1.89069 1.88737 1.89900 -0.06107 3.07583 -1.37006 0.77784 2.78314 -2.89545 -0.80059 1.22129 1.21193 -2.97640 -0.95451 1.02630 -1.08155 3.09909 -3.06752 1.10782 -0.99472 1.04512 -1.07242 -3.13416 -1.13203 3.03362 0.97188 -1.81951 0.30900 2.33963 0.90098 3.02949 -1.22307 2.93233 -0.21415 0.23233 -2.91414 1.04968 -1.03507 -3.05741 -3.13538 1.06306 -0.95927 -1.11195 3.08648 1.06415 -1.15265 3.03332 0.95898 3.04241 0.94520 -1.12915 1.02697 -1.07024 3.13860 -3.11711 -1.02271 1.08676 1.06018 -3.12860 -1.01913 -1.05963 1.03477 -3.13894 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00005 0.00008 0.00005 0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00021 -0.00028 0.00007 0.00008 0.00006 0.00007 0.00012 0.00014 0.00001 0.00006 0.00007 -0.00008 -0.00008 -0.00009 -0.00006 -0.00005 -0.00006 -0.00034 -0.00034 -0.00034 -0.00039 -0.00039 -0.00040 -0.00084 -0.00086 -0.00085 -0.00027 -0.00028 -0.00027 0.00001 -0.00006 -0.00058 -0.00066 0.00007 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00006 0.00008 0.00010 0.00008 0.00010 0.00012 0.00007 0.00009 0.00010 -0.00006 -0.00004 -0.00005 -0.00009 -0.00007 -0.00008 -0.00002 0.00000 -0.00001 0.00012 -0.00007 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00005 0.00008 0.00005 0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00021 -0.00028 0.00007 0.00008 0.00006 0.00007 0.00012 0.00014 0.00001 0.00006 0.00007 -0.00008 -0.00008 -0.00009 -0.00006 -0.00005 -0.00006 -0.00034 -0.00034 -0.00034 -0.00039 -0.00039 -0.00040 -0.00084 -0.00086 -0.00085 -0.00027 -0.00028 -0.00027 0.00001 -0.00006 -0.00058 -0.00066 0.00007 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00006 0.00008 0.00010 0.00008 0.00010 0.00012 0.00007 0.00009 0.00010 -0.00006 -0.00004 -0.00005 -0.00009 -0.00007 -0.00008 -0.00002 0.00000 -0.00001 3.45235 3.47071 2.29767 2.78252 2.76069 2.76593 2.76074 2.56214 1.92112 2.89870 2.89996 2.07056 2.06722 2.06976 2.09020 2.05944 2.07098 2.06456 2.08799 2.06420 2.08703 2.06061 2.06317 2.88224 2.06033 2.06431 2.06965 2.06468 2.06138 1.72427 1.93721 1.95884 1.93480 2.13035 1.99263 2.08117 1.98691 1.87614 1.93989 1.89385 1.90646 1.85518 1.99814 1.87070 1.92857 1.88879 1.91036 1.86155 1.96115 1.87631 1.89527 1.93083 1.91692 1.88103 1.91855 1.96447 1.91494 1.88964 1.88690 1.88745 1.95854 1.92966 1.91136 1.89426 1.89354 1.87419 2.13495 1.95331 2.19491 1.98383 1.86529 1.82262 1.94089 1.95041 1.89420 1.91812 1.94241 1.92506 1.89070 1.88736 1.89898 -0.06128 3.07555 -1.36999 0.77792 2.78320 -2.89537 -0.80047 1.22143 1.21194 -2.97634 -0.95444 1.02622 -1.08163 3.09901 -3.06757 1.10777 -0.99478 1.04478 -1.07275 -3.13450 -1.13242 3.03323 0.97148 -1.82036 0.30814 2.33878 0.90071 3.02921 -1.22334 2.93234 -0.21421 0.23175 -2.91480 1.04975 -1.03505 -3.05739 -3.13534 1.06305 -0.95930 -1.11190 3.08649 1.06414 -1.15259 3.03340 0.95908 3.04249 0.94530 -1.12903 1.02704 -1.07016 3.13870 -3.11717 -1.02275 1.08671 1.06010 -3.12867 -1.01921 -1.05964 1.03478 -3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002562 0.000720 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.223509e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 858.6001050349 30 30 30 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 -0.0284050742 0.000000 2.681637 0.000000 4.379399 4.912842 0.000000 2.650429 2.289835 2.888544 0.000000 4.797219 3.839287 2.528494 2.489090 0.000000 5.204828 4.967578 1.472445 3.098590 1.533925 0.000000 4.052718 2.862596 3.087932 1.460929 1.534590 2.571138 0.000000 5.388583 6.252346 1.460907 4.103480 3.798357 2.417352 4.315495 0.000000 4.148752 4.924723 1.463682 3.390761 3.089080 2.437518 3.813189 2.408108 0.000000 1.826843 1.215879 3.936631 1.355846 3.432167 4.250861 2.464793 5.197713 4.017204 0.000000 1.836657 2.869300 6.070655 4.032949 6.046647 6.737177 5.242850 7.172863 5.671018 2.781497 0.000000 2.819260 3.278923 7.037667 4.625056 6.833638 7.612011 5.755208 8.097302 6.877063 3.412899 1.525213 0.000000 5.805814 4.499732 3.436138 3.412363 1.095694 2.136359 2.150163 4.542154 4.033765 4.304095 6.942172 7.647352 0.000000 4.555155 3.581825 2.841024 2.730337 1.093925 2.181831 2.158131 4.230862 2.847006 3.295407 5.627247 6.574025 1.752067 0.000000 5.772006 5.488835 2.078583 3.468268 2.145471 1.095270 2.791911 2.519358 3.353969 4.762576 7.361535 8.081295 2.445926 3.066013 0.000000 6.051567 5.790998 2.128903 4.106045 2.169486 1.106083 3.512687 2.765032 2.666840 5.151975 7.526589 8.504676 2.430865 2.524346 1.765674 0.000000 4.329565 2.430915 4.108355 2.068760 2.172793 3.506874 1.089806 5.387252 4.650618 2.533160 5.166411 5.539778 2.452607 2.507815 3.753493 4.322376 0.000000 4.704574 3.683376 3.374580 2.087115 2.167285 2.784318 1.095908 4.322836 4.417562 3.234128 5.983871 6.324221 2.511649 3.065490 2.557950 3.774723 1.765764 0.000000 5.811687 6.513735 2.101355 4.249838 4.004571 2.656130 4.317404 1.092519 3.357157 5.475111 7.619329 8.376631 4.623917 4.671675 2.284617 3.147047 5.403458 4.047365 0.000000 6.292556 7.055260 2.143208 4.992359 4.217618 2.726039 5.031273 1.104912 2.730023 6.064799 8.028238 9.039490 4.809730 4.572065 2.875669 2.616819 6.068211 5.075411 1.780800 0.000000 5.171019 6.494990 2.098628 4.417840 4.604759 3.365561 4.942276 1.092325 2.630722 5.353576 6.970617 7.914972 5.458056 4.915873 3.536377 3.751829 5.999052 4.998543 1.768827 1.779229 0.000000 5.183902 5.803056 2.141128 4.369319 3.520057 2.729531 4.557949 2.736675 1.104402 4.999155 6.608791 7.874414 4.272335 3.198449 3.667038 2.486880 5.355230 5.147698 3.745157 2.595906 3.067148 0.000000 3.609680 4.073662 2.110090 2.958361 2.772359 2.710733 3.408953 3.358397 1.090420 3.316023 4.928586 6.175619 3.744252 2.220139 3.725420 3.025146 4.055129 4.231875 4.187411 3.749187 3.607530 1.781655 0.000000 3.903053 5.267379 2.098058 3.789683 4.053498 3.378232 4.527317 2.617960 1.091783 4.253188 5.458017 6.700984 5.052659 3.815693 4.161890 3.674625 5.369451 5.088320 3.606960 3.035038 2.364846 1.782302 1.758513 0.000000 2.675019 3.167703 2.144137 1.016609 2.701265 2.772330 2.093769 3.225234 2.748247 2.053838 4.351369 5.072551 3.726092 2.987664 3.142014 3.783854 2.952639 2.497955 3.434146 4.179960 3.433048 3.790082 2.605730 3.009071 0.000000 2.392572 2.493646 6.122899 4.074983 5.750537 6.612121 5.077474 7.359038 5.622427 2.753311 1.090275 2.172096 6.562545 5.192236 7.320619 7.315788 4.853473 5.943932 7.857859 8.131704 7.282522 6.465944 4.731405 5.570231 4.535907 0.000000 2.359309 3.898042 6.535798 4.855536 6.802658 7.354845 6.129655 7.539642 5.966232 3.695797 1.092379 2.180458 7.747254 6.315873 8.032449 8.082174 6.141743 6.883070 8.074401 8.354249 7.205039 6.852264 5.288318 5.583497 5.006303 1.771737 0.000000 3.781294 3.988652 8.018449 5.604163 7.693087 8.554072 6.655579 9.117295 7.761939 4.330019 2.159375 1.095209 8.460890 7.349436 9.066234 9.406221 6.330340 7.269581 9.433070 10.030925 8.933618 8.714818 6.994499 7.587040 6.097513 2.515063 2.523995 0.000000 3.025292 4.037276 7.236498 4.954146 7.325275 7.941424 6.188436 8.143498 7.166173 3.915231 2.174898 1.092578 8.188949 7.170728 8.326728 8.883194 6.107328 6.626661 8.360974 9.137347 7.853183 8.208798 6.600741 6.869611 5.251813 3.082880 2.534655 1.773638 0.000000 3.041134 2.697159 6.854202 4.185940 6.348790 7.247729 5.142506 7.966710 6.865954 3.032854 2.161130 1.090829 7.067989 6.188420 7.634728 8.178451 4.804915 5.643960 8.145707 8.922419 7.914706 7.870851 6.145193 6.842533 4.798552 2.504122 3.079128 1.770091 1.775380 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8258,-1.0682,-.1429;1.7813,1.5563,.406;-2.5397,-.7203,-.125;-.0801,.7096,-.6244;-2.0536,1.6668,.5523;-3.0893,.6254,.1098;-.9255,1.8902,-.4637;-3.4939,-1.5562,-.8496;-2.1157,-1.3697,1.1163;1.1575,.6307,-.0763;3.4925,-.7419,.5562;4.4655,-.1247,-.4431;-2.5822,2.6152,.6994;-1.6191,1.4042,1.5213;-3.5328,.9628,-.8331;-3.9104,.5848,.8498;-.2834,2.7129,-.1498;-1.3504,2.151,-1.4397;-3.7424,-1.093,-1.8073;-4.4319,-1.7136,-.2872;-3.0495,-2.5337,-1.0502;-2.949,-1.488,1.8314;-1.3243,-.7949,1.5983;-1.71,-2.3579,.8908;-.5932,-.1466,-.8173;3.3515,-.0935,1.4213;3.8366,-1.7178,.9063;5.443,.0202,.0291;4.5978,-.7673,-1.3167;4.1008,.8485,-.7745; 1.4529847 0.3936424 0.3381531 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= 380 RedAO= T EigKep= 2.10D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827739866974 -898.827739867 1 8.960081124467e+02 -3.829403102916e+03 1.175995550641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9284 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2650557408. 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= 72390 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.19D+02 2.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 2.19D+01 5.19D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 2.93D-01 5.60D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 6.76D-04 3.47D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.20D-06 9.94D-05. 68 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.29D-09 2.77D-06. 12 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.38D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 1.24D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.938 -5.314 137.360 4.609 0.551 113.488 210.997 -4.172 206.080 12.903 6.224 174.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6407.600S 2022-12-16T18:47:29.000 -88.84330 -19.09604 -14.33259 -14.32519 -10.28963 -10.20877 -10.20808 -10.19944 -10.19695 -10.19618 -10.18142 -10.15736 -7.93009 -5.89373 -5.88999 -5.88439 -1.04841 -0.94238 -0.92490 -0.80222 -0.78687 -0.72317 -0.71972 -0.69376 -0.64478 -0.60569 -0.58479 -0.58265 -0.50977 -0.49417 -0.48305 -0.47264 -0.46522 -0.45190 -0.44286 -0.43576 -0.42105 -0.41193 -0.40517 -0.39385 -0.38837 -0.38196 -0.37882 -0.37527 -0.35709 -0.35016 -0.34986 -0.32755 -0.26898 -0.26020 -0.24237 -0.23369 -0.00581 0.00299 0.00844 0.01439 0.02054 0.02202 0.03068 0.03490 0.03816 0.04081 0.04705 0.04960 0.05562 0.05764 0.06222 0.07081 0.07847 0.07882 0.08356 0.08765 0.09246 0.09505 0.10015 0.10314 0.10677 0.11450 0.11490 0.12044 0.12700 0.13177 0.13808 0.14309 0.14692 0.15293 0.15819 0.16500 0.16821 0.17538 0.17862 0.18506 0.18934 0.19004 0.19524 0.20074 0.20219 0.20693 0.21481 0.21678 0.22131 0.22316 0.22962 0.23381 0.23562 0.24060 0.24424 0.25282 0.25474 0.26187 0.26528 0.27092 0.27424 0.27897 0.28602 0.29028 0.30026 0.30784 0.31194 0.31803 0.32048 0.33409 0.33766 0.34358 0.34945 0.35818 0.36453 0.36609 0.38073 0.38463 0.39266 0.40808 0.41139 0.43631 0.44662 0.45465 0.46110 0.47658 0.48924 0.51091 0.51194 0.52030 0.52105 0.54033 0.54230 0.55605 0.56768 0.57087 0.57634 0.58102 0.60165 0.60574 0.61773 0.62987 0.63408 0.64825 0.65370 0.65985 0.66879 0.67284 0.68144 0.68969 0.69212 0.70143 0.70706 0.71247 0.72219 0.73371 0.73627 0.74299 0.75096 0.75711 0.75988 0.77444 0.77907 0.79962 0.82185 0.84533 0.84791 0.86167 0.87145 0.88234 0.89275 0.90012 0.92882 0.94476 0.95383 0.97214 0.99092 0.99610 1.03754 1.04422 1.06011 1.08870 1.09270 1.09881 1.10586 1.12770 1.14530 1.17297 1.18062 1.20090 1.20830 1.24064 1.24625 1.29343 1.30727 1.33607 1.34592 1.37151 1.38915 1.39434 1.42024 1.44071 1.45536 1.46638 1.47552 1.48863 1.51007 1.52673 1.54099 1.54411 1.54938 1.55240 1.56770 1.57405 1.58387 1.59658 1.60062 1.60418 1.61632 1.61958 1.62122 1.63928 1.65425 1.66428 1.67155 1.67937 1.69090 1.70593 1.71514 1.72499 1.74235 1.74643 1.75106 1.76407 1.76833 1.77526 1.78913 1.79959 1.81039 1.83281 1.85291 1.85795 1.87871 1.89137 1.91668 1.96286 1.96521 1.99048 2.00956 2.02376 2.03320 2.04292 2.05841 2.06676 2.07885 2.10086 2.10615 2.12302 2.14918 2.16302 2.16803 2.18018 2.20073 2.26558 2.27455 2.29029 2.30469 2.30951 2.35250 2.39166 2.42027 2.44047 2.45366 2.45593 2.46613 2.47061 2.48844 2.50365 2.51071 2.52009 2.52325 2.55021 2.55134 2.57632 2.58962 2.59089 2.59725 2.60339 2.62212 2.62303 2.63944 2.64335 2.66609 2.66802 2.68439 2.69041 2.70764 2.71387 2.74608 2.74928 2.77148 2.79921 2.80645 2.82204 2.83207 2.84516 2.85879 2.87052 2.87559 2.90544 2.93483 2.96678 2.97775 3.00502 3.06032 3.07757 3.10102 3.14277 3.17237 3.19967 3.29757 3.34539 3.37127 3.42635 3.52110 3.54436 3.60947 3.64524 3.70752 3.75443 3.76594 3.76817 3.78660 3.80332 3.80886 3.81500 3.82938 3.83423 3.86222 3.94615 4.02508 4.09852 4.16263 4.22709 4.34728 4.81988 4.85206 4.85528 4.92205 5.08355 5.25296 5.75700 7.95049 17.34670 17.49272 17.51386 23.82306 23.85009 23.86585 23.90496 23.91802 23.93091 23.95886 23.96702 35.51069 35.59356 49.99706 189.11867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.273253 -0.313314 -0.093772 0.020667 -0.175682 -0.334165 -0.330978 -0.302485 -0.433544 -0.318214 -0.220461 -0.643915 0.151143 0.155084 0.140273 0.138335 0.194673 0.145487 0.138613 0.123163 0.140247 0.131814 0.154209 0.153558 0.293496 0.197640 0.166501 0.132684 0.146124 0.169566 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.273253 -0.313314 -0.093772 0.314163 0.130544 -0.055557 0.009183 0.099538 0.006037 -0.318214 0.143680 -0.195542 0.00000 -1.22761058e+00 -4.08866639e-01 1.03612238e-02 1.72938170e+02 -5.31447120e+00 1.37359990e+02 4.60899130e+00 5.51436034e-01 1.13487976e+02 -5.5824 -0.0027 -0.0012 0.0008 1.4702 4.7649 15.9662 42.9882 51.8115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7683 42.9858 51.7975 60.6921 86.7775 107.8936 143.5852 178.4721 231.2483 250.9884 253.0205 281.9919 305.2740 311.3179 359.5293 389.7961 412.5789 424.3105 458.8645 473.0220 536.7231 646.3778 657.6866 716.2759 768.4920 776.8205 808.0434 870.4036 927.3369 937.7406 980.7953 1000.3258 1053.1469 1064.8798 1074.8258 1080.6684 1085.7828 1112.1111 1122.0166 1185.3163 1189.4101 1224.1660 1272.9214 1279.6692 1285.1652 1297.5835 1307.9982 1335.1633 1378.1398 1397.2805 1411.8526 1414.2383 1445.6508 1460.1712 1472.3816 1480.1388 1489.0719 1489.4579 1494.0614 1496.6412 1504.3590 1505.9359 1507.0986 1513.6006 1549.1067 1740.6473 2907.4940 2922.3486 2932.5313 3018.8949 3022.4755 3029.9818 3035.1231 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8037,1.0995,-.1246;-1.7085,-1.5527,.2597;2.5671,.8293,-.1661;.1279,-.6106,-.7321;2.129,-1.6035,.3657;3.1422,-.5183,-.0202;.9951,-1.7836,-.6525;3.4996,1.7254,-.8456;2.1441,1.3928,1.1168;-1.1055,-.588,-.1694;-3.4577,.7008,.5674;-4.4295,.1294,-.4599;2.6754,-2.5496,.4489;1.6995,-1.4093,1.3529;3.5822,-.7886,-.986;3.9696,-.509,.7138;.3704,-2.6356,-.3847;1.4148,-1.9759,-1.6464;3.7467,1.327,-1.8324;4.4402,1.8644,-.2827;3.0364,2.7053,-.9812;2.9821,1.4815,1.8306;1.3675,.7752,1.569;1.7191,2.3857,.9566;.6242,.2649,-.8758;-3.297,.0026,1.3892;-3.8152,1.6468,.9803;-5.3997,-.062,.0108;-4.5814,.8225,-1.2907;-4.0513,-.8147,-.8543; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/gas/CONF3/op #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 prothiocarb CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 858.6001050349 30 30 30 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 -0.0284050742 0.000000 2.681637 0.000000 4.379399 4.912842 0.000000 2.650429 2.289835 2.888544 0.000000 4.797219 3.839287 2.528494 2.489090 0.000000 5.204828 4.967578 1.472445 3.098590 1.533925 0.000000 4.052718 2.862596 3.087932 1.460929 1.534590 2.571138 0.000000 5.388583 6.252346 1.460907 4.103480 3.798357 2.417352 4.315495 0.000000 4.148752 4.924723 1.463682 3.390761 3.089080 2.437518 3.813189 2.408108 0.000000 1.826843 1.215879 3.936631 1.355846 3.432167 4.250861 2.464793 5.197713 4.017204 0.000000 1.836657 2.869300 6.070655 4.032949 6.046647 6.737177 5.242850 7.172863 5.671018 2.781497 0.000000 2.819260 3.278923 7.037667 4.625056 6.833638 7.612011 5.755208 8.097302 6.877063 3.412899 1.525213 0.000000 5.805814 4.499732 3.436138 3.412363 1.095694 2.136359 2.150163 4.542154 4.033765 4.304095 6.942172 7.647352 0.000000 4.555155 3.581825 2.841024 2.730337 1.093925 2.181831 2.158131 4.230862 2.847006 3.295407 5.627247 6.574025 1.752067 0.000000 5.772006 5.488835 2.078583 3.468268 2.145471 1.095270 2.791911 2.519358 3.353969 4.762576 7.361535 8.081295 2.445926 3.066013 0.000000 6.051567 5.790998 2.128903 4.106045 2.169486 1.106083 3.512687 2.765032 2.666840 5.151975 7.526589 8.504676 2.430865 2.524346 1.765674 0.000000 4.329565 2.430915 4.108355 2.068760 2.172793 3.506874 1.089806 5.387252 4.650618 2.533160 5.166411 5.539778 2.452607 2.507815 3.753493 4.322376 0.000000 4.704574 3.683376 3.374580 2.087115 2.167285 2.784318 1.095908 4.322836 4.417562 3.234128 5.983871 6.324221 2.511649 3.065490 2.557950 3.774723 1.765764 0.000000 5.811687 6.513735 2.101355 4.249838 4.004571 2.656130 4.317404 1.092519 3.357157 5.475111 7.619329 8.376631 4.623917 4.671675 2.284617 3.147047 5.403458 4.047365 0.000000 6.292556 7.055260 2.143208 4.992359 4.217618 2.726039 5.031273 1.104912 2.730023 6.064799 8.028238 9.039490 4.809730 4.572065 2.875669 2.616819 6.068211 5.075411 1.780800 0.000000 5.171019 6.494990 2.098628 4.417840 4.604759 3.365561 4.942276 1.092325 2.630722 5.353576 6.970617 7.914972 5.458056 4.915873 3.536377 3.751829 5.999052 4.998543 1.768827 1.779229 0.000000 5.183902 5.803056 2.141128 4.369319 3.520057 2.729531 4.557949 2.736675 1.104402 4.999155 6.608791 7.874414 4.272335 3.198449 3.667038 2.486880 5.355230 5.147698 3.745157 2.595906 3.067148 0.000000 3.609680 4.073662 2.110090 2.958361 2.772359 2.710733 3.408953 3.358397 1.090420 3.316023 4.928586 6.175619 3.744252 2.220139 3.725420 3.025146 4.055129 4.231875 4.187411 3.749187 3.607530 1.781655 0.000000 3.903053 5.267379 2.098058 3.789683 4.053498 3.378232 4.527317 2.617960 1.091783 4.253188 5.458017 6.700984 5.052659 3.815693 4.161890 3.674625 5.369451 5.088320 3.606960 3.035038 2.364846 1.782302 1.758513 0.000000 2.675019 3.167703 2.144137 1.016609 2.701265 2.772330 2.093769 3.225234 2.748247 2.053838 4.351369 5.072551 3.726092 2.987664 3.142014 3.783854 2.952639 2.497955 3.434146 4.179960 3.433048 3.790082 2.605730 3.009071 0.000000 2.392572 2.493646 6.122899 4.074983 5.750537 6.612121 5.077474 7.359038 5.622427 2.753311 1.090275 2.172096 6.562545 5.192236 7.320619 7.315788 4.853473 5.943932 7.857859 8.131704 7.282522 6.465944 4.731405 5.570231 4.535907 0.000000 2.359309 3.898042 6.535798 4.855536 6.802658 7.354845 6.129655 7.539642 5.966232 3.695797 1.092379 2.180458 7.747254 6.315873 8.032449 8.082174 6.141743 6.883070 8.074401 8.354249 7.205039 6.852264 5.288318 5.583497 5.006303 1.771737 0.000000 3.781294 3.988652 8.018449 5.604163 7.693087 8.554072 6.655579 9.117295 7.761939 4.330019 2.159375 1.095209 8.460890 7.349436 9.066234 9.406221 6.330340 7.269581 9.433070 10.030925 8.933618 8.714818 6.994499 7.587040 6.097513 2.515063 2.523995 0.000000 3.025292 4.037276 7.236498 4.954146 7.325275 7.941424 6.188436 8.143498 7.166173 3.915231 2.174898 1.092578 8.188949 7.170728 8.326728 8.883194 6.107328 6.626661 8.360974 9.137347 7.853183 8.208798 6.600741 6.869611 5.251813 3.082880 2.534655 1.773638 0.000000 3.041134 2.697159 6.854202 4.185940 6.348790 7.247729 5.142506 7.966710 6.865954 3.032854 2.161130 1.090829 7.067989 6.188420 7.634728 8.178451 4.804915 5.643960 8.145707 8.922419 7.914706 7.870851 6.145193 6.842533 4.798552 2.504122 3.079128 1.770091 1.775380 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8258,-1.0682,-.1429;1.7813,1.5563,.406;-2.5397,-.7203,-.125;-.0801,.7096,-.6244;-2.0536,1.6668,.5523;-3.0893,.6254,.1098;-.9255,1.8902,-.4637;-3.4939,-1.5562,-.8496;-2.1157,-1.3697,1.1163;1.1575,.6307,-.0763;3.4925,-.7419,.5562;4.4655,-.1247,-.4431;-2.5822,2.6152,.6994;-1.6191,1.4042,1.5213;-3.5328,.9628,-.8331;-3.9104,.5848,.8498;-.2834,2.7129,-.1498;-1.3504,2.151,-1.4397;-3.7424,-1.093,-1.8073;-4.4319,-1.7136,-.2872;-3.0495,-2.5337,-1.0502;-2.949,-1.488,1.8314;-1.3243,-.7949,1.5983;-1.71,-2.3579,.8908;-.5932,-.1466,-.8173;3.3515,-.0935,1.4213;3.8366,-1.7178,.9063;5.443,.0202,.0291;4.5978,-.7673,-1.3167;4.1008,.8485,-.7745; 1.4529847 0.3936424 0.3381531 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= 380 RedAO= T EigKep= 2.10D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827739867023 -898.827739867 1 8.960081105089e+02 -3.829403103567e+03 1.175995553231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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. PT69S 2022-12-16T18:47:38.000 -88.84330 -19.09604 -14.33259 -14.32519 -10.28963 -10.20877 -10.20808 -10.19944 -10.19695 -10.19618 -10.18142 -10.15736 -7.93009 -5.89373 -5.88999 -5.88439 -1.04841 -0.94238 -0.92490 -0.80222 -0.78687 -0.72317 -0.71972 -0.69376 -0.64478 -0.60569 -0.58479 -0.58265 -0.50977 -0.49417 -0.48305 -0.47264 -0.46522 -0.45190 -0.44286 -0.43576 -0.42105 -0.41193 -0.40517 -0.39385 -0.38837 -0.38196 -0.37882 -0.37527 -0.35709 -0.35016 -0.34986 -0.32755 -0.26898 -0.26020 -0.24237 -0.23369 -0.00581 0.00299 0.00844 0.01439 0.02054 0.02202 0.03068 0.03490 0.03816 0.04081 0.04705 0.04960 0.05562 0.05764 0.06222 0.07081 0.07847 0.07882 0.08356 0.08765 0.09246 0.09505 0.10015 0.10314 0.10677 0.11450 0.11490 0.12044 0.12700 0.13177 0.13808 0.14309 0.14692 0.15293 0.15819 0.16500 0.16821 0.17538 0.17862 0.18506 0.18934 0.19004 0.19524 0.20074 0.20219 0.20693 0.21481 0.21678 0.22131 0.22316 0.22962 0.23381 0.23562 0.24060 0.24424 0.25282 0.25474 0.26187 0.26528 0.27092 0.27424 0.27897 0.28602 0.29028 0.30026 0.30784 0.31194 0.31803 0.32048 0.33409 0.33766 0.34358 0.34945 0.35818 0.36453 0.36609 0.38073 0.38463 0.39266 0.40808 0.41139 0.43631 0.44662 0.45465 0.46110 0.47658 0.48924 0.51091 0.51194 0.52030 0.52105 0.54033 0.54230 0.55605 0.56768 0.57087 0.57634 0.58102 0.60165 0.60574 0.61773 0.62987 0.63408 0.64825 0.65370 0.65985 0.66879 0.67284 0.68144 0.68969 0.69212 0.70143 0.70706 0.71247 0.72219 0.73371 0.73627 0.74299 0.75096 0.75711 0.75988 0.77444 0.77907 0.79962 0.82185 0.84533 0.84791 0.86167 0.87145 0.88234 0.89275 0.90012 0.92882 0.94476 0.95383 0.97214 0.99092 0.99610 1.03754 1.04422 1.06011 1.08870 1.09270 1.09881 1.10586 1.12770 1.14530 1.17297 1.18062 1.20090 1.20830 1.24064 1.24625 1.29343 1.30727 1.33607 1.34592 1.37151 1.38915 1.39434 1.42024 1.44071 1.45536 1.46638 1.47552 1.48863 1.51007 1.52673 1.54099 1.54411 1.54938 1.55240 1.56770 1.57405 1.58387 1.59658 1.60062 1.60418 1.61632 1.61958 1.62122 1.63928 1.65425 1.66428 1.67155 1.67937 1.69090 1.70593 1.71514 1.72499 1.74235 1.74643 1.75106 1.76407 1.76833 1.77526 1.78913 1.79959 1.81039 1.83281 1.85291 1.85795 1.87871 1.89137 1.91668 1.96286 1.96521 1.99048 2.00956 2.02376 2.03320 2.04292 2.05841 2.06676 2.07885 2.10086 2.10615 2.12302 2.14918 2.16302 2.16803 2.18018 2.20073 2.26558 2.27455 2.29029 2.30469 2.30951 2.35250 2.39166 2.42027 2.44047 2.45366 2.45593 2.46613 2.47061 2.48844 2.50365 2.51071 2.52009 2.52325 2.55021 2.55134 2.57632 2.58962 2.59089 2.59725 2.60339 2.62212 2.62303 2.63944 2.64335 2.66609 2.66802 2.68439 2.69041 2.70764 2.71387 2.74608 2.74928 2.77148 2.79921 2.80645 2.82204 2.83207 2.84516 2.85879 2.87052 2.87559 2.90544 2.93483 2.96678 2.97775 3.00502 3.06032 3.07757 3.10102 3.14277 3.17237 3.19967 3.29757 3.34539 3.37127 3.42635 3.52110 3.54436 3.60947 3.64524 3.70752 3.75443 3.76594 3.76817 3.78660 3.80332 3.80886 3.81500 3.82938 3.83423 3.86222 3.94615 4.02508 4.09852 4.16263 4.22709 4.34728 4.81988 4.85206 4.85528 4.92205 5.08355 5.25296 5.75700 7.95049 17.34670 17.49272 17.51386 23.82306 23.85009 23.86585 23.90496 23.91802 23.93091 23.95886 23.96702 35.51069 35.59356 49.99706 189.11867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.273253 -0.313314 -0.093771 0.020667 -0.175682 -0.334165 -0.330978 -0.302485 -0.433544 -0.318214 -0.220461 -0.643915 0.151143 0.155084 0.140273 0.138335 0.194673 0.145487 0.138613 0.123163 0.140247 0.131814 0.154209 0.153558 0.293496 0.197640 0.166501 0.132684 0.146124 0.169566 -0.00000 -3.1203 -1.0392 0.0263 3.2889 -76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497 5.5068 -2.8723 -2.6345 -5.3271 1.8041 -1.9497 13.7490 0.4216 0.9121 -14.5030 -12.2441 0.3514 -3.3227 1.7585 -3.3922 -5.0480 -3438.0434 -859.9737 -321.3153 -34.7410 47.4036 -16.2741 -2.1856 17.5806 1.2509 -734.0006 -637.7743 -202.4076 -8.4892 3.5382 2.0777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Wavefunction prothiocarb CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8277399 RMSD=1.504e-09 Dipole=1.2203931,0.429321,0.0251223 Quadrupole=4.2021491,-2.4505372,-1.7516118,-3.7405388,-1.6613489,1.4313586 PG=C01 [X(C8H18N2O1S1)] 0 -1.8037378058 1.0995074496 -0.1245612632 0 -1.708465097 -1.55274195 0.2597207912 0 2.5671197121 0.8292903584 -0.1660826624 0 0.1278688233 -0.6106367479 -0.7320761796 0 2.1290230311 -1.603515751 0.3657125928 0 3.1421564254 -0.5183498114 -0.020166034 0 0.9950659817 -1.7836420743 -0.6524536894 0 3.4995826374 1.7254317156 -0.845562656 0 2.1440590816 1.3928221354 1.1168116726 0 -1.1055113622 -0.5880417506 -0.1694212911 0 -3.4576952485 0.7007961187 0.5673652523 0 -4.4294870804 0.1293597851 -0.459940247 0 2.6753693134 -2.5496269869 0.448930308 0 1.6994627795 -1.4093314276 1.352850863 0 3.5822435643 -0.7886496139 -0.9860224803 0 3.9695776764 -0.509045881 0.713800765 0 0.3703811891 -2.6355521977 -0.3846930365 0 1.4148476904 -1.9758533391 -1.6463619153 0 3.746693871 1.3270321229 -1.8323813563 0 4.4401533812 1.864417967 -0.2826779492 0 3.0363930589 2.7053433002 -0.9812178038 0 2.98208898 1.4814575649 1.8306413592 0 1.3674706118 0.7751802011 1.5689663296 0 1.7191389414 2.385680257 0.956604573 0 0.6241712123 0.2648738716 -0.875807879 0 -3.2969733522 0.0026258153 1.3892086833 0 -3.8152025049 1.6468031691 0.9803440069 0 -5.3996771332 -0.0619919115 0.010802368 0 -4.5814466694 0.8224720883 -1.2907407756 0 -4.0513038605 -0.8147447696 -0.8543412564 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8037,1.0995,-.1246;-1.7085,-1.5527,.2597;2.5671,.8293,-.1661;.1279,-.6106,-.7321;2.129,-1.6035,.3657;3.1422,-.5183,-.0202;.9951,-1.7836,-.6525;3.4996,1.7254,-.8456;2.1441,1.3928,1.1168;-1.1055,-.588,-.1694;-3.4577,.7008,.5674;-4.4295,.1294,-.4599;2.6754,-2.5496,.4489;1.6995,-1.4093,1.3529;3.5822,-.7886,-.986;3.9696,-.509,.7138;.3704,-2.6356,-.3847;1.4148,-1.9759,-1.6464;3.7467,1.327,-1.8324;4.4402,1.8644,-.2827;3.0364,2.7053,-.9812;2.9821,1.4815,1.8306;1.3675,.7752,1.569;1.7191,2.3857,.9566;.6242,.2649,-.8758;-3.297,.0026,1.3892;-3.8152,1.6468,.9803;-5.3997,-.062,.0108;-4.5814,.8225,-1.2907;-4.0513,-.8147,-.8543; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/gas/CONF3/op #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 prothiocarb CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 858.6001050349 30 30 30 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 -0.0284050742 0.000000 2.681637 0.000000 4.379399 4.912842 0.000000 2.650429 2.289835 2.888544 0.000000 4.797219 3.839287 2.528494 2.489090 0.000000 5.204828 4.967578 1.472445 3.098590 1.533925 0.000000 4.052718 2.862596 3.087932 1.460929 1.534590 2.571138 0.000000 5.388583 6.252346 1.460907 4.103480 3.798357 2.417352 4.315495 0.000000 4.148752 4.924723 1.463682 3.390761 3.089080 2.437518 3.813189 2.408108 0.000000 1.826843 1.215879 3.936631 1.355846 3.432167 4.250861 2.464793 5.197713 4.017204 0.000000 1.836657 2.869300 6.070655 4.032949 6.046647 6.737177 5.242850 7.172863 5.671018 2.781497 0.000000 2.819260 3.278923 7.037667 4.625056 6.833638 7.612011 5.755208 8.097302 6.877063 3.412899 1.525213 0.000000 5.805814 4.499732 3.436138 3.412363 1.095694 2.136359 2.150163 4.542154 4.033765 4.304095 6.942172 7.647352 0.000000 4.555155 3.581825 2.841024 2.730337 1.093925 2.181831 2.158131 4.230862 2.847006 3.295407 5.627247 6.574025 1.752067 0.000000 5.772006 5.488835 2.078583 3.468268 2.145471 1.095270 2.791911 2.519358 3.353969 4.762576 7.361535 8.081295 2.445926 3.066013 0.000000 6.051567 5.790998 2.128903 4.106045 2.169486 1.106083 3.512687 2.765032 2.666840 5.151975 7.526589 8.504676 2.430865 2.524346 1.765674 0.000000 4.329565 2.430915 4.108355 2.068760 2.172793 3.506874 1.089806 5.387252 4.650618 2.533160 5.166411 5.539778 2.452607 2.507815 3.753493 4.322376 0.000000 4.704574 3.683376 3.374580 2.087115 2.167285 2.784318 1.095908 4.322836 4.417562 3.234128 5.983871 6.324221 2.511649 3.065490 2.557950 3.774723 1.765764 0.000000 5.811687 6.513735 2.101355 4.249838 4.004571 2.656130 4.317404 1.092519 3.357157 5.475111 7.619329 8.376631 4.623917 4.671675 2.284617 3.147047 5.403458 4.047365 0.000000 6.292556 7.055260 2.143208 4.992359 4.217618 2.726039 5.031273 1.104912 2.730023 6.064799 8.028238 9.039490 4.809730 4.572065 2.875669 2.616819 6.068211 5.075411 1.780800 0.000000 5.171019 6.494990 2.098628 4.417840 4.604759 3.365561 4.942276 1.092325 2.630722 5.353576 6.970617 7.914972 5.458056 4.915873 3.536377 3.751829 5.999052 4.998543 1.768827 1.779229 0.000000 5.183902 5.803056 2.141128 4.369319 3.520057 2.729531 4.557949 2.736675 1.104402 4.999155 6.608791 7.874414 4.272335 3.198449 3.667038 2.486880 5.355230 5.147698 3.745157 2.595906 3.067148 0.000000 3.609680 4.073662 2.110090 2.958361 2.772359 2.710733 3.408953 3.358397 1.090420 3.316023 4.928586 6.175619 3.744252 2.220139 3.725420 3.025146 4.055129 4.231875 4.187411 3.749187 3.607530 1.781655 0.000000 3.903053 5.267379 2.098058 3.789683 4.053498 3.378232 4.527317 2.617960 1.091783 4.253188 5.458017 6.700984 5.052659 3.815693 4.161890 3.674625 5.369451 5.088320 3.606960 3.035038 2.364846 1.782302 1.758513 0.000000 2.675019 3.167703 2.144137 1.016609 2.701265 2.772330 2.093769 3.225234 2.748247 2.053838 4.351369 5.072551 3.726092 2.987664 3.142014 3.783854 2.952639 2.497955 3.434146 4.179960 3.433048 3.790082 2.605730 3.009071 0.000000 2.392572 2.493646 6.122899 4.074983 5.750537 6.612121 5.077474 7.359038 5.622427 2.753311 1.090275 2.172096 6.562545 5.192236 7.320619 7.315788 4.853473 5.943932 7.857859 8.131704 7.282522 6.465944 4.731405 5.570231 4.535907 0.000000 2.359309 3.898042 6.535798 4.855536 6.802658 7.354845 6.129655 7.539642 5.966232 3.695797 1.092379 2.180458 7.747254 6.315873 8.032449 8.082174 6.141743 6.883070 8.074401 8.354249 7.205039 6.852264 5.288318 5.583497 5.006303 1.771737 0.000000 3.781294 3.988652 8.018449 5.604163 7.693087 8.554072 6.655579 9.117295 7.761939 4.330019 2.159375 1.095209 8.460890 7.349436 9.066234 9.406221 6.330340 7.269581 9.433070 10.030925 8.933618 8.714818 6.994499 7.587040 6.097513 2.515063 2.523995 0.000000 3.025292 4.037276 7.236498 4.954146 7.325275 7.941424 6.188436 8.143498 7.166173 3.915231 2.174898 1.092578 8.188949 7.170728 8.326728 8.883194 6.107328 6.626661 8.360974 9.137347 7.853183 8.208798 6.600741 6.869611 5.251813 3.082880 2.534655 1.773638 0.000000 3.041134 2.697159 6.854202 4.185940 6.348790 7.247729 5.142506 7.966710 6.865954 3.032854 2.161130 1.090829 7.067989 6.188420 7.634728 8.178451 4.804915 5.643960 8.145707 8.922419 7.914706 7.870851 6.145193 6.842533 4.798552 2.504122 3.079128 1.770091 1.775380 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8258,-1.0682,-.1429;1.7813,1.5563,.406;-2.5397,-.7203,-.125;-.0801,.7096,-.6244;-2.0536,1.6668,.5523;-3.0893,.6254,.1098;-.9255,1.8902,-.4637;-3.4939,-1.5562,-.8496;-2.1157,-1.3697,1.1163;1.1575,.6307,-.0763;3.4925,-.7419,.5562;4.4655,-.1247,-.4431;-2.5822,2.6152,.6994;-1.6191,1.4042,1.5213;-3.5328,.9628,-.8331;-3.9104,.5848,.8498;-.2834,2.7129,-.1498;-1.3504,2.151,-1.4397;-3.7424,-1.093,-1.8073;-4.4319,-1.7136,-.2872;-3.0495,-2.5337,-1.0502;-2.949,-1.488,1.8314;-1.3243,-.7949,1.5983;-1.71,-2.3579,.8908;-.5932,-.1466,-.8173;3.3515,-.0935,1.4213;3.8366,-1.7178,.9063;5.443,.0202,.0291;4.5978,-.7673,-1.3167;4.1008,.8485,-.7745; 1.4529847 0.3936424 0.3381531 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= 380 RedAO= T EigKep= 2.10D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827739867023 -898.827739867 1 8.960081105089e+02 -3.829403103568e+03 1.175995553231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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 5.4151 228.96 0.0017 0.000 51 54 0.29708 52 53 0.11579 52 54 0.56098 52 57 -0.13429 52 59 0.10161 -898.628737130 2 Singlet-A 5.4984 225.49 0.0241 0.000 51 53 -0.25600 52 53 0.63452 52 54 -0.11545 3 Singlet-A 5.7730 214.77 0.0019 0.000 51 53 0.60506 52 53 0.21928 52 55 -0.14461 52 58 -0.13514 4 Singlet-A 5.8571 211.68 0.0302 0.000 51 54 -0.31703 52 53 0.12703 52 54 0.17634 52 55 0.53314 52 56 -0.15097 5 Singlet-A 5.9160 209.58 0.0615 0.000 50 54 -0.13049 51 53 0.16205 51 54 0.34090 51 55 0.21531 51 56 -0.20559 51 57 -0.12026 52 54 -0.23715 52 55 0.20168 52 56 -0.18293 52 57 -0.21047 52 58 -0.13584 6 Singlet-A 5.9872 207.08 0.0005 0.000 49 56 0.10964 49 57 0.12067 49 58 0.10810 50 55 -0.25182 50 56 0.24007 50 57 0.26875 50 58 0.27395 50 59 0.12575 52 56 0.20320 52 57 0.12838 52 58 0.11599 7 Singlet-A 6.0185 206.01 0.0112 0.000 50 54 0.10453 51 54 0.20977 51 55 -0.20723 51 57 0.10786 52 54 -0.12351 52 55 0.28121 52 56 0.48273 52 58 0.10659 8 Singlet-A 6.1646 201.12 0.0172 0.000 50 54 0.14843 51 53 0.13292 51 55 0.20391 51 56 0.26876 52 54 -0.13104 52 55 0.13375 52 56 -0.19341 52 57 0.14922 52 58 0.44740 9 Singlet-A 6.1898 200.30 0.0204 0.000 50 54 -0.13474 51 54 -0.15384 51 55 0.51715 52 54 0.10541 52 56 0.28737 52 59 0.11683 10 Singlet-A 6.2324 198.93 0.0046 0.000 51 54 0.19742 51 55 0.11157 51 57 -0.12620 51 58 0.14475 52 55 0.14028 52 57 0.50288 52 58 -0.30525 PT3050.200S 2022-12-16T18:54:01.000 -88.84330 -19.09604 -14.33259 -14.32519 -10.28963 -10.20877 -10.20808 -10.19944 -10.19695 -10.19618 -10.18142 -10.15736 -7.93009 -5.89373 -5.88999 -5.88439 -1.04841 -0.94238 -0.92490 -0.80222 -0.78687 -0.72317 -0.71972 -0.69376 -0.64478 -0.60569 -0.58479 -0.58265 -0.50977 -0.49417 -0.48305 -0.47264 -0.46522 -0.45190 -0.44286 -0.43576 -0.42105 -0.41193 -0.40517 -0.39385 -0.38837 -0.38196 -0.37882 -0.37527 -0.35709 -0.35016 -0.34986 -0.32755 -0.26898 -0.26020 -0.24237 -0.23369 -0.00581 0.00299 0.00844 0.01439 0.02054 0.02202 0.03068 0.03490 0.03816 0.04081 0.04705 0.04960 0.05562 0.05764 0.06222 0.07081 0.07847 0.07882 0.08356 0.08765 0.09246 0.09505 0.10015 0.10314 0.10677 0.11450 0.11490 0.12044 0.12700 0.13177 0.13808 0.14309 0.14692 0.15293 0.15819 0.16500 0.16821 0.17538 0.17862 0.18506 0.18934 0.19004 0.19524 0.20074 0.20219 0.20693 0.21481 0.21678 0.22131 0.22316 0.22962 0.23381 0.23562 0.24060 0.24424 0.25282 0.25474 0.26187 0.26528 0.27092 0.27424 0.27897 0.28602 0.29028 0.30026 0.30784 0.31194 0.31803 0.32048 0.33409 0.33766 0.34358 0.34945 0.35818 0.36453 0.36609 0.38073 0.38463 0.39266 0.40808 0.41139 0.43631 0.44662 0.45465 0.46110 0.47658 0.48924 0.51091 0.51194 0.52030 0.52105 0.54033 0.54230 0.55605 0.56768 0.57087 0.57634 0.58102 0.60165 0.60574 0.61773 0.62987 0.63408 0.64825 0.65370 0.65985 0.66879 0.67284 0.68144 0.68969 0.69212 0.70143 0.70706 0.71247 0.72219 0.73371 0.73627 0.74299 0.75096 0.75711 0.75988 0.77444 0.77907 0.79962 0.82185 0.84533 0.84791 0.86167 0.87145 0.88234 0.89275 0.90012 0.92882 0.94476 0.95383 0.97214 0.99092 0.99610 1.03754 1.04422 1.06011 1.08870 1.09270 1.09881 1.10586 1.12770 1.14530 1.17297 1.18062 1.20090 1.20830 1.24064 1.24625 1.29343 1.30727 1.33607 1.34592 1.37151 1.38915 1.39434 1.42024 1.44071 1.45536 1.46638 1.47552 1.48863 1.51007 1.52673 1.54099 1.54411 1.54938 1.55240 1.56770 1.57405 1.58387 1.59658 1.60062 1.60418 1.61632 1.61958 1.62122 1.63928 1.65425 1.66428 1.67155 1.67937 1.69090 1.70593 1.71514 1.72499 1.74235 1.74643 1.75106 1.76407 1.76833 1.77526 1.78913 1.79959 1.81039 1.83281 1.85291 1.85795 1.87871 1.89137 1.91668 1.96286 1.96521 1.99048 2.00956 2.02376 2.03320 2.04292 2.05841 2.06676 2.07885 2.10086 2.10615 2.12302 2.14918 2.16302 2.16803 2.18018 2.20073 2.26558 2.27455 2.29029 2.30469 2.30951 2.35250 2.39166 2.42027 2.44047 2.45366 2.45593 2.46613 2.47061 2.48844 2.50365 2.51071 2.52009 2.52325 2.55021 2.55134 2.57632 2.58962 2.59089 2.59725 2.60339 2.62212 2.62303 2.63944 2.64335 2.66609 2.66802 2.68439 2.69041 2.70764 2.71387 2.74608 2.74928 2.77148 2.79921 2.80645 2.82204 2.83207 2.84516 2.85879 2.87052 2.87559 2.90544 2.93483 2.96678 2.97775 3.00502 3.06032 3.07757 3.10102 3.14277 3.17237 3.19967 3.29757 3.34539 3.37127 3.42635 3.52110 3.54436 3.60947 3.64524 3.70752 3.75443 3.76594 3.76817 3.78660 3.80332 3.80886 3.81500 3.82938 3.83423 3.86222 3.94615 4.02508 4.09852 4.16263 4.22709 4.34728 4.81988 4.85206 4.85528 4.92205 5.08355 5.25296 5.75700 7.95049 17.34670 17.49272 17.51386 23.82306 23.85009 23.86585 23.90496 23.91802 23.93091 23.95886 23.96702 35.51069 35.59356 49.99706 189.11867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.273253 -0.313314 -0.093771 0.020667 -0.175682 -0.334165 -0.330978 -0.302485 -0.433544 -0.318214 -0.220461 -0.643915 0.151143 0.155084 0.140273 0.138335 0.194673 0.145487 0.138613 0.123163 0.140247 0.131814 0.154209 0.153558 0.293496 0.197640 0.166501 0.132684 0.146124 0.169566 -0.00000 -3.1203 -1.0392 0.0263 3.2889 -76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497 5.5068 -2.8723 -2.6345 -5.3271 1.8041 -1.9497 13.7490 0.4216 0.9121 -14.5030 -12.2441 0.3514 -3.3227 1.7585 -3.3922 -5.0480 -3438.0434 -859.9737 -321.3153 -34.7410 47.4036 -16.2741 -2.1856 17.5806 1.2509 -734.0006 -637.7743 -202.4076 -8.4892 3.5382 2.0777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum prothiocarb CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8277399 RMSD=1.502e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.8037378058 1.0995074496 -0.1245612632 0 -1.708465097 -1.55274195 0.2597207912 0 2.5671197121 0.8292903584 -0.1660826624 0 0.1278688233 -0.6106367479 -0.7320761796 0 2.1290230311 -1.603515751 0.3657125928 0 3.1421564254 -0.5183498114 -0.020166034 0 0.9950659817 -1.7836420743 -0.6524536894 0 3.4995826374 1.7254317156 -0.845562656 0 2.1440590816 1.3928221354 1.1168116726 0 -1.1055113622 -0.5880417506 -0.1694212911 0 -3.4576952485 0.7007961187 0.5673652523 0 -4.4294870804 0.1293597851 -0.459940247 0 2.6753693134 -2.5496269869 0.448930308 0 1.6994627795 -1.4093314276 1.352850863 0 3.5822435643 -0.7886496139 -0.9860224803 0 3.9695776764 -0.509045881 0.713800765 0 0.3703811891 -2.6355521977 -0.3846930365 0 1.4148476904 -1.9758533391 -1.6463619153 0 3.746693871 1.3270321229 -1.8323813563 0 4.4401533812 1.864417967 -0.2826779492 0 3.0363930589 2.7053433002 -0.9812178038 0 2.98208898 1.4814575649 1.8306413592 0 1.3674706118 0.7751802011 1.5689663296 0 1.7191389414 2.385680257 0.956604573 0 0.6241712123 0.2648738716 -0.875807879 0 -3.2969733522 0.0026258153 1.3892086833 0 -3.8152025049 1.6468031691 0.9803440069 0 -5.3996771332 -0.0619919115 0.010802368 0 -4.5814466694 0.8224720883 -1.2907407756 0 -4.0513038605 -0.8147447696 -0.8543412564 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8037,1.0995,-.1246;-1.7085,-1.5527,.2597;2.5671,.8293,-.1661;.1279,-.6106,-.7321;2.129,-1.6035,.3657;3.1422,-.5183,-.0202;.9951,-1.7836,-.6525;3.4996,1.7254,-.8456;2.1441,1.3928,1.1168;-1.1055,-.588,-.1694;-3.4577,.7008,.5674;-4.4295,.1294,-.4599;2.6754,-2.5496,.4489;1.6995,-1.4093,1.3529;3.5822,-.7886,-.986;3.9696,-.509,.7138;.3704,-2.6356,-.3847;1.4148,-1.9759,-1.6464;3.7467,1.327,-1.8324;4.4402,1.8644,-.2827;3.0364,2.7053,-.9812;2.9821,1.4815,1.8306;1.3675,.7752,1.569;1.7191,2.3857,.9566;.6242,.2649,-.8758;-3.297,.0026,1.3892;-3.8152,1.6468,.9803;-5.3997,-.062,.0108;-4.5814,.8225,-1.2907;-4.0513,-.8147,-.8543; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/gas/CONF3/op #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 prothiocarb CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 858.6001050349 30 30 30 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 -0.0284050742 0.000000 2.681637 0.000000 4.379399 4.912842 0.000000 2.650429 2.289835 2.888544 0.000000 4.797219 3.839287 2.528494 2.489090 0.000000 5.204828 4.967578 1.472445 3.098590 1.533925 0.000000 4.052718 2.862596 3.087932 1.460929 1.534590 2.571138 0.000000 5.388583 6.252346 1.460907 4.103480 3.798357 2.417352 4.315495 0.000000 4.148752 4.924723 1.463682 3.390761 3.089080 2.437518 3.813189 2.408108 0.000000 1.826843 1.215879 3.936631 1.355846 3.432167 4.250861 2.464793 5.197713 4.017204 0.000000 1.836657 2.869300 6.070655 4.032949 6.046647 6.737177 5.242850 7.172863 5.671018 2.781497 0.000000 2.819260 3.278923 7.037667 4.625056 6.833638 7.612011 5.755208 8.097302 6.877063 3.412899 1.525213 0.000000 5.805814 4.499732 3.436138 3.412363 1.095694 2.136359 2.150163 4.542154 4.033765 4.304095 6.942172 7.647352 0.000000 4.555155 3.581825 2.841024 2.730337 1.093925 2.181831 2.158131 4.230862 2.847006 3.295407 5.627247 6.574025 1.752067 0.000000 5.772006 5.488835 2.078583 3.468268 2.145471 1.095270 2.791911 2.519358 3.353969 4.762576 7.361535 8.081295 2.445926 3.066013 0.000000 6.051567 5.790998 2.128903 4.106045 2.169486 1.106083 3.512687 2.765032 2.666840 5.151975 7.526589 8.504676 2.430865 2.524346 1.765674 0.000000 4.329565 2.430915 4.108355 2.068760 2.172793 3.506874 1.089806 5.387252 4.650618 2.533160 5.166411 5.539778 2.452607 2.507815 3.753493 4.322376 0.000000 4.704574 3.683376 3.374580 2.087115 2.167285 2.784318 1.095908 4.322836 4.417562 3.234128 5.983871 6.324221 2.511649 3.065490 2.557950 3.774723 1.765764 0.000000 5.811687 6.513735 2.101355 4.249838 4.004571 2.656130 4.317404 1.092519 3.357157 5.475111 7.619329 8.376631 4.623917 4.671675 2.284617 3.147047 5.403458 4.047365 0.000000 6.292556 7.055260 2.143208 4.992359 4.217618 2.726039 5.031273 1.104912 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2.053838 4.351369 5.072551 3.726092 2.987664 3.142014 3.783854 2.952639 2.497955 3.434146 4.179960 3.433048 3.790082 2.605730 3.009071 0.000000 2.392572 2.493646 6.122899 4.074983 5.750537 6.612121 5.077474 7.359038 5.622427 2.753311 1.090275 2.172096 6.562545 5.192236 7.320619 7.315788 4.853473 5.943932 7.857859 8.131704 7.282522 6.465944 4.731405 5.570231 4.535907 0.000000 2.359309 3.898042 6.535798 4.855536 6.802658 7.354845 6.129655 7.539642 5.966232 3.695797 1.092379 2.180458 7.747254 6.315873 8.032449 8.082174 6.141743 6.883070 8.074401 8.354249 7.205039 6.852264 5.288318 5.583497 5.006303 1.771737 0.000000 3.781294 3.988652 8.018449 5.604163 7.693087 8.554072 6.655579 9.117295 7.761939 4.330019 2.159375 1.095209 8.460890 7.349436 9.066234 9.406221 6.330340 7.269581 9.433070 10.030925 8.933618 8.714818 6.994499 7.587040 6.097513 2.515063 2.523995 0.000000 3.025292 4.037276 7.236498 4.954146 7.325275 7.941424 6.188436 8.143498 7.166173 3.915231 2.174898 1.092578 8.188949 7.170728 8.326728 8.883194 6.107328 6.626661 8.360974 9.137347 7.853183 8.208798 6.600741 6.869611 5.251813 3.082880 2.534655 1.773638 0.000000 3.041134 2.697159 6.854202 4.185940 6.348790 7.247729 5.142506 7.966710 6.865954 3.032854 2.161130 1.090829 7.067989 6.188420 7.634728 8.178451 4.804915 5.643960 8.145707 8.922419 7.914706 7.870851 6.145193 6.842533 4.798552 2.504122 3.079128 1.770091 1.775380 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8258,-1.0682,-.1429;1.7813,1.5563,.406;-2.5397,-.7203,-.125;-.0801,.7096,-.6244;-2.0536,1.6668,.5523;-3.0893,.6254,.1098;-.9255,1.8902,-.4637;-3.4939,-1.5562,-.8496;-2.1157,-1.3697,1.1163;1.1575,.6307,-.0763;3.4925,-.7419,.5562;4.4655,-.1247,-.4431;-2.5822,2.6152,.6994;-1.6191,1.4042,1.5213;-3.5328,.9628,-.8331;-3.9104,.5848,.8498;-.2834,2.7129,-.1498;-1.3504,2.151,-1.4397;-3.7424,-1.093,-1.8073;-4.4319,-1.7136,-.2872;-3.0495,-2.5337,-1.0502;-2.949,-1.488,1.8314;-1.3243,-.7949,1.5983;-1.71,-2.3579,.8908;-.5932,-.1466,-.8173;3.3515,-.0935,1.4213;3.8366,-1.7178,.9063;5.443,.0202,.0291;4.5978,-.7673,-1.3167;4.1008,.8485,-.7745; 1.4529847 0.3936424 0.3381531 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= 638 RedAO= T EigKep= 1.39D-05 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 706 706 706 706 706 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.832319297797 -898.865776114546 -0.033456816749 -898.865651585202 0.000124529344 -898.866000240189 -0.000348654987 -898.866004915688 -0.000004675500 -898.866008564241 -0.000003648552 -898.866009019541 -0.000000455300 -898.866009038069 -0.000000018528 -898.866009039223 -0.000000001154 -898.866009039312 -0.000000000090 -898.866009039 10 8.958750150342e+02 -3.829481598128e+03 1.176168874093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323600031 LenY= 11323095221 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. PT2404.100S 2022-12-16T18:59:03.000 -88.84280 -19.09481 -14.33134 -14.32472 -10.28647 -10.20683 -10.20625 -10.19764 -10.19502 -10.19424 -10.17966 -10.15625 -7.92854 -5.89182 -5.88847 -5.88359 -1.04410 -0.94038 -0.92251 -0.80005 -0.78526 -0.72136 -0.71844 -0.69219 -0.64337 -0.60448 -0.58369 -0.58071 -0.50846 -0.49298 -0.48198 -0.47146 -0.46401 -0.45092 -0.44190 -0.43468 -0.42025 -0.41096 -0.40431 -0.39282 -0.38732 -0.38101 -0.37817 -0.37422 -0.35606 -0.34935 -0.34910 -0.32661 -0.26857 -0.25933 -0.24237 -0.23364 -0.00676 0.00073 0.00733 0.01292 0.01877 0.02054 0.02899 0.03262 0.03708 0.03937 0.04517 0.04827 0.05444 0.05561 0.05996 0.06865 0.07629 0.07696 0.08126 0.08619 0.09017 0.09277 0.09698 0.10063 0.10386 0.11148 0.11231 0.11742 0.12514 0.12863 0.13524 0.13889 0.14324 0.14942 0.15374 0.16052 0.16284 0.17075 0.17421 0.17973 0.18150 0.18377 0.18923 0.19283 0.19557 0.20033 0.20599 0.21044 0.21395 0.21520 0.21890 0.22603 0.22615 0.23055 0.23396 0.24019 0.24178 0.24921 0.25377 0.26177 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4.35791 4.37295 4.37763 4.39245 4.40252 4.41956 4.43344 4.44410 4.47289 4.47764 4.50059 4.52022 4.52291 4.54148 4.55690 4.55729 4.57112 4.57905 4.59285 4.61802 4.62710 4.63541 4.64769 4.64949 4.66114 4.66441 4.67204 4.69750 4.70448 4.71210 4.73292 4.75688 4.78036 4.81071 4.82054 4.85891 4.88073 4.91640 4.93058 4.95719 4.96171 4.97257 5.01562 5.02043 5.07871 5.09412 5.11379 5.14570 5.16096 5.26057 5.29394 5.31967 5.38701 5.40337 5.50027 5.51697 5.54312 5.58714 5.61253 5.62179 5.64106 5.73211 5.75637 5.76273 5.76817 5.78189 5.78360 5.81068 5.81536 5.82256 5.84764 5.85340 5.86897 5.90789 5.94122 5.98652 6.25973 6.32805 6.66160 6.84014 7.15468 7.15980 7.19384 7.21206 7.23076 7.25481 7.29091 7.30069 7.31747 7.35097 7.36979 7.38677 7.39814 7.41731 7.46952 7.51743 7.54642 7.63794 7.67830 7.74425 7.76102 7.79802 7.82277 7.85864 7.94534 7.97390 7.97897 8.02913 8.04291 8.04529 8.06971 8.08814 8.12061 8.16117 8.16835 8.19740 8.24143 8.36538 8.43745 8.46208 8.57264 10.41775 10.62052 10.63400 10.66177 10.74861 10.83243 11.14522 11.27448 11.31506 11.35660 14.41844 14.47190 14.69668 14.83446 15.07400 17.51186 17.93717 17.97083 24.17123 24.26337 24.34441 24.35890 24.43679 24.44415 24.50817 25.10414 35.98798 36.12469 50.45570 189.43552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.320931 -0.701289 -0.510702 -0.593666 -0.052923 -0.172383 -0.008665 -0.118974 -0.374841 0.680898 -0.260288 -0.383695 0.131993 0.145229 0.151866 0.127076 0.171834 0.148006 0.137087 0.122538 0.141021 0.134248 0.164134 0.167414 0.264296 0.195416 0.152269 0.143787 0.153429 0.165816 -0.00000 -3.0223 -1.0431 -0.0027 3.1972 -76.5375 -84.6810 -84.3536 -5.2327 1.7607 -1.8933 5.3199 -2.8236 -2.4962 -5.2327 1.7607 -1.8933 14.5831 0.5046 0.7946 -13.7337 -11.8048 0.3626 -2.9573 1.8162 -3.2664 -4.9100 -3438.3439 -860.2720 -320.8776 -33.7285 46.7180 -15.6877 -2.0635 17.4882 1.1916 -733.4856 -637.4958 -201.8791 -8.1609 3.5247 1.9484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-12-16T00:00:00.000 0 Single Point prothiocarb CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.866009 RMSD=7.187e-09 Dipole=1.1816979,0.4308611,0.0141325 Quadrupole=4.061459,-2.4065015,-1.6549575,-3.6760988,-1.6219129,1.3857276 PG=C01 [X(C8H18N2O1S1)] 0 -1.8037378058 1.0995074496 -0.1245612632 0 -1.708465097 -1.55274195 0.2597207912 0 2.5671197121 0.8292903584 -0.1660826624 0 0.1278688233 -0.6106367479 -0.7320761796 0 2.1290230311 -1.603515751 0.3657125928 0 3.1421564254 -0.5183498114 -0.020166034 0 0.9950659817 -1.7836420743 -0.6524536894 0 3.4995826374 1.7254317156 -0.845562656 0 2.1440590816 1.3928221354 1.1168116726 0 -1.1055113622 -0.5880417506 -0.1694212911 0 -3.4576952485 0.7007961187 0.5673652523 0 -4.4294870804 0.1293597851 -0.459940247 0 2.6753693134 -2.5496269869 0.448930308 0 1.6994627795 -1.4093314276 1.352850863 0 3.5822435643 -0.7886496139 -0.9860224803 0 3.9695776764 -0.509045881 0.713800765 0 0.3703811891 -2.6355521977 -0.3846930365 0 1.4148476904 -1.9758533391 -1.6463619153 0 3.746693871 1.3270321229 -1.8323813563 0 4.4401533812 1.864417967 -0.2826779492 0 3.0363930589 2.7053433002 -0.9812178038 0 2.98208898 1.4814575649 1.8306413592 0 1.3674706118 0.7751802011 1.5689663296 0 1.7191389414 2.385680257 0.956604573 0 0.6241712123 0.2648738716 -0.875807879 0 -3.2969733522 0.0026258153 1.3892086833 0 -3.8152025049 1.6468031691 0.9803440069 0 -5.3996771332 -0.0619919115 0.010802368 0 -4.5814466694 0.8224720883 -1.2907407756 0 -4.0513038605 -0.8147447696 -0.8543412564