Gaussian 16 GINC-HAMILTON24 APULGAR Optimization Pyraclofos CONF273 gas EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 94 94 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H18ClN2O3PS)] C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 342.6531609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.59,-1.2695,1.511;3.6515,-.6801,-.6293;2.7677,1.1574,-.2273;1.7445,1.4586,-1.4472;3.8646,2.2155,-.6783;2.1888,1.2479,1.1262;-1.3912,-.0294,-.9912;-1.0312,-.6382,-2.1195;2.9863,-1.7161,.7227;1.5796,-2.2296,.4752;.5697,.7703,-1.4565;-2.625,-.332,-.3896;-.4525,.8416,-.5478;.1598,-.1702,-2.4158;1.1467,-3.2088,1.5581;5.0213,2.4395,.1404;-3.6535,-.8672,-1.1556;-2.8205,-.103,.9664;-4.871,-1.1605,-.5682;-4.0434,-.3844,1.551;4.7591,3.4709,1.2142;-5.0664,-.9124,.7818;3.0507,-1.1556,1.6542;3.6952,-2.5445,.786;.8879,-1.3867,.4459;1.5291,-2.7065,-.5056;-.5676,1.4444,.3356;1.1632,-2.745,2.5454;1.7977,-4.0839,1.5924;.1318,-3.5617,1.3779;.6888,-.5093,-3.2921;5.7965,2.7778,-.5462;5.3649,1.496,.5759;-3.497,-1.0556,-2.2078;-2.0197,.2754,1.5872;-5.6706,-1.5756,-1.1657;-4.1912,-.2044,2.6066;4.0099,3.1274,1.9253;5.6815,3.6672,1.7617;4.4206,4.4117,.7815; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070289/Gau-1809042.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070289/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF273/opt #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 Pyraclofos CONF273 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7263 2.0782 1.8286 1.6204 1.5894 1.4749 1.3617 1.4347 1.3317 1.4056 1.3552 1.3135 1.5178 1.0891 1.0921 1.5228 1.0908 1.0917 1.3695 1.4045 1.3896 1.389 1.0757 1.0783 1.0909 1.0913 1.0895 1.5118 1.0895 1.0944 1.3833 1.0803 1.3844 1.0816 1.3865 1.081 1.3846 1.0809 1.0886 1.0905 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.7252 106.6974 103.9006 113.4983 95.6471 115.5723 119.3615 117.1254 119.8967 120.0988 112.5652 127.3327 105.8664 114.097 108.6185 103.6796 111.6144 110.7599 107.6036 111.4108 109.3086 109.7045 109.6133 110.1731 106.5043 127.8153 126.5056 105.6791 119.7814 120.385 119.8332 105.4564 123.688 130.8456 110.4309 121.0705 128.4985 111.4654 111.6153 110.8189 107.6671 107.5506 107.5269 111.838 105.2211 110.221 111.0467 111.0991 107.16 119.9383 119.7902 120.2713 120.2029 120.9189 118.8645 119.9711 119.8551 120.1721 119.7073 119.9545 120.3328 111.5959 109.4366 111.1563 108.1177 108.5476 107.8667 119.9093 119.7533 120.3368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -113.4935 146.1327 14.9557 80.5671 -44.6367 -158.8698 75.5804 -178.0581 -51.6499 -75.2488 175.9733 52.3785 64.9125 -115.0304 -86.2702 153.0663 37.8476 -178.9379 0.4499 -22.8189 156.9886 157.8921 -22.3004 -0.2972 178.6596 179.0367 -2.0065 -0.4181 179.5854 173.5519 -65.1544 51.2831 -62.847 58.4468 174.8842 57.0263 178.32 -65.2425 59.5555 -60.8807 179.3026 -61.5605 178.0033 58.1866 -178.4463 61.1175 -58.6992 -179.923 1.2244 0.0293 -178.8233 -179.8006 0.1956 0.2463 -179.7576 -179.7028 0.5044 0.4886 -179.3042 179.0674 -2.2984 -1.1252 177.509 64.7436 -175.6299 -56.59 -178.0456 -58.4192 60.6207 -58.8808 60.7456 179.7855 0.4046 179.9185 -179.8036 -0.2896 0.8619 -179.9864 -177.8002 1.3516 179.6008 -0.6704 0.0884 179.8172 179.7656 0.0365 0.6172 -179.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 981 638 2281.6982649613 40 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= 616 RedAO= T EigKep= 1.19D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.91D-07 NBFU= 615 Berny optimization. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00436 0.00476 0.00541 0.00607 0.00721 0.01251 0.01477 0.02013 0.02056 0.02216 0.02238 0.02263 0.02272 0.02279 0.02283 0.02287 0.02294 0.02294 0.02344 0.02419 0.02841 0.03445 0.03641 0.03754 0.04753 0.04932 0.05056 0.05160 0.05307 0.05532 0.05611 0.05630 0.05764 0.05899 0.08277 0.11554 0.11781 0.12142 0.12501 0.13705 0.13894 0.14490 0.15218 0.15556 0.15733 0.15977 0.15998 0.16000 0.16001 0.16002 0.16002 0.16012 0.16029 0.16069 0.16135 0.18831 0.21036 0.21923 0.21994 0.22008 0.22483 0.23008 0.23391 0.23532 0.23951 0.24653 0.24851 0.25000 0.25044 0.25322 0.25736 0.26212 0.29396 0.30385 0.30919 0.31134 0.31833 0.34186 0.34295 0.34561 0.34640 0.34691 0.34731 0.34799 0.34864 0.34879 0.34904 0.34968 0.35052 0.35808 0.35878 0.35894 0.35967 0.36227 0.36557 0.37213 0.41923 0.42222 0.43508 0.43590 0.45258 0.47632 0.47935 0.48093 0.48276 0.49872 0.50454 0.53114 0.53606 0.55389 0.56337 0.62374 0.85446 -6.13620869e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.32166 3.98926 3.50948 3.08503 3.01574 2.80462 2.60375 2.75902 2.56372 2.67965 2.58138 2.50830 2.88446 2.06079 2.06508 2.89555 2.06230 2.06765 2.60293 2.66243 2.63814 2.63824 2.03179 2.03838 2.06833 2.06824 2.06516 2.86681 2.05973 2.06762 2.62654 2.04344 2.62946 2.04583 2.63138 2.04518 2.62844 2.04497 2.06201 2.06747 2.06366 1.75348 1.88916 1.83006 1.96999 1.68242 1.99798 2.06572 2.05736 2.09674 2.10077 1.95909 2.22267 1.84072 1.98927 1.86930 1.81456 1.94903 1.94166 1.89259 1.94480 1.90703 1.91354 1.91332 1.92487 1.85821 2.23148 2.19860 1.85311 2.08824 2.09720 2.09770 1.84188 2.16555 2.27570 1.92988 2.11189 2.24140 1.93751 1.94699 1.93313 1.88002 1.88149 1.88211 1.93613 1.81926 1.90604 1.95419 1.95288 1.88994 2.09184 2.08290 2.10843 2.09415 2.10442 2.08437 2.08779 2.10024 2.09513 2.08476 2.10087 2.09742 1.93156 1.91072 1.92736 1.89916 1.90061 1.89380 2.08710 2.08611 2.10996 -1.89142 2.61066 0.33857 1.55559 -0.60923 -2.61072 1.28301 -3.11569 -0.93087 -1.38339 2.96545 0.83103 0.94774 -2.19307 -1.52373 2.65321 0.63663 -3.09390 0.01159 -0.46447 2.66587 2.71916 -0.43368 -0.01416 3.13770 3.08825 -0.04308 -0.00427 3.13163 -3.11745 -1.00052 1.02982 -0.99621 1.12071 -3.13212 1.12104 -3.04522 -1.01487 1.04301 -1.05395 3.13259 -1.07025 3.11598 1.01934 -3.11080 1.07542 -1.02122 -3.13025 0.00018 0.01068 3.14111 3.13680 0.00143 -0.00415 -3.13952 3.13719 0.00135 0.00685 -3.12898 3.13421 -0.03097 -0.01870 3.09931 1.11089 -3.07903 -0.99498 3.13527 -1.05465 1.02939 -1.02243 1.07084 -3.12830 0.00743 3.14100 -3.14001 -0.00644 0.01607 3.14047 -3.10221 0.02219 3.13590 -0.01005 0.00231 3.13954 3.13550 -0.00174 0.01106 -3.12618 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 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-0.00010 0.00005 0.00002 0.00005 0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00011 -0.00001 -0.00009 0.00006 0.00001 0.00008 0.00009 0.00010 0.00012 0.00013 0.00013 0.00010 0.00011 0.00011 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00001 0.00002 0.00002 -0.00003 0.00007 0.00005 0.00014 0.00000 0.00005 -0.00007 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00019 0.00019 0.00019 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00014 0.00014 0.00014 0.00014 -0.00000 -0.00004 -0.00001 -0.00004 0.00005 0.00002 0.00016 0.00017 0.00016 0.00017 0.00019 0.00018 0.00015 0.00017 0.00016 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00000 0.00003 0.00007 0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.32163 3.98923 3.50945 3.08505 3.01576 2.80462 2.60374 2.75901 2.56371 2.67965 2.58140 2.50830 2.88447 2.06080 2.06508 2.89554 2.06230 2.06766 2.60292 2.66244 2.63814 2.63824 2.03179 2.03838 2.06833 2.06824 2.06516 2.86681 2.05973 2.06762 2.62653 2.04344 2.62946 2.04583 2.63139 2.04518 2.62845 2.04497 2.06202 2.06748 2.06366 1.75349 1.88916 1.83006 1.97000 1.68242 1.99798 2.06571 2.05739 2.09675 2.10077 1.95910 2.22266 1.84071 1.98927 1.86931 1.81456 1.94903 1.94165 1.89258 1.94480 1.90702 1.91352 1.91334 1.92487 1.85821 2.23148 2.19860 1.85311 2.08823 2.09720 2.09770 1.84188 2.16556 2.27569 1.92988 2.11190 2.24139 1.93751 1.94699 1.93312 1.88001 1.88149 1.88212 1.93613 1.81926 1.90605 1.95420 1.95287 1.88993 2.09184 2.08291 2.10842 2.09415 2.10443 2.08436 2.08780 2.10023 2.09513 2.08478 2.10086 2.09742 1.93155 1.91072 1.92736 1.89916 1.90061 1.89380 2.08711 2.08612 2.10994 -1.89140 2.61068 0.33860 1.55578 -0.60904 -2.61053 1.28297 -3.11574 -0.93094 -1.38343 2.96540 0.83100 0.94775 -2.19314 -1.52374 2.65319 0.63661 -3.09393 0.01156 -0.46433 2.66602 2.71930 -0.43354 -0.01416 3.13766 3.08824 -0.04311 -0.00423 3.13165 -3.11729 -1.00035 1.02999 -0.99604 1.12090 -3.13194 1.12119 -3.04505 -1.01471 1.04304 -1.05391 3.13263 -1.07022 3.11602 1.01937 -3.11079 1.07545 -1.02120 -3.13029 0.00017 0.01071 3.14117 3.13682 0.00148 -0.00420 -3.13954 3.13719 0.00136 0.00685 -3.12898 3.13420 -0.03097 -0.01870 3.09932 1.11089 -3.07902 -0.99498 3.13527 -1.05465 1.02940 -1.02243 1.07084 -3.12830 0.00743 3.14100 -3.14001 -0.00644 0.01607 3.14047 -3.10222 0.02219 3.13590 -0.01005 0.00230 3.13954 3.13550 -0.00174 0.01106 -3.12618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000754 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.082123e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7577 2.111 1.8571 1.6325 1.5959 1.4841 1.3778 1.46 1.3567 1.418 1.366 1.3273 1.5264 1.0905 1.0928 1.5323 1.0913 1.0942 1.3774 1.4089 1.396 1.3961 1.0752 1.0787 1.0945 1.0945 1.0928 1.5171 1.09 1.0941 1.3899 1.0813 1.3915 1.0826 1.3925 1.0823 1.3909 1.0821 1.0912 1.0941 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 100.4669 108.2407 104.855 112.8718 96.3958 114.4757 118.3573 117.8781 120.1343 120.3653 112.2474 127.3498 105.4654 113.9766 107.1029 103.9666 111.6711 111.2488 108.4373 111.429 109.2645 109.6375 109.6253 110.2868 106.4678 127.8546 125.9702 106.1751 119.6472 120.1604 120.1893 105.5322 124.0768 130.3878 110.5739 121.0023 128.4228 111.0111 111.5542 110.76 107.7171 107.8015 107.8372 110.932 104.236 109.2081 111.9668 111.8918 108.2855 119.8537 119.3415 120.804 119.9862 120.5745 119.4256 119.6214 120.335 120.0421 119.448 120.3712 120.1735 110.6702 109.4764 110.4294 108.8137 108.8968 108.5067 119.5822 119.5255 120.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 -108.3704 149.5799 19.3985 89.1286 -34.9061 -149.5834 73.5109 -178.516 -53.3352 -79.2625 169.9078 47.6146 54.3015 -125.6535 -87.303 152.0177 36.4762 -177.2676 0.664 -26.6119 152.7433 155.7966 -24.8482 -0.8113 179.7771 176.9435 -2.4681 -0.2449 179.4291 -178.6168 -57.3259 59.0044 -57.0787 64.2122 -179.4575 64.2309 -174.4782 -58.1479 59.7599 -60.3869 179.4843 -61.3205 178.5326 58.4039 -178.2358 61.6173 -58.5115 -179.3501 0.0101 0.612 179.9721 179.7253 0.0819 -0.2377 -179.8811 179.7476 0.0776 0.3925 -179.2775 179.5769 -1.7744 -1.0713 177.5773 63.6493 -176.4152 -57.0084 179.6375 -60.427 58.9798 -58.5809 61.3546 -179.2386 0.4258 179.9661 -179.9091 -0.3688 0.9205 179.9358 -177.7437 1.2717 179.6738 -0.5758 0.1321 179.8825 179.6509 -0.0996 0.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437698753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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2.509700 2.516690 11.028292 8.376773 12.798526 10.579124 1.776966 0.000000 12.514396 5.436812 3.806853 4.513733 2.691220 3.918650 7.531246 7.962813 6.441481 7.457971 5.723710 8.606207 6.186557 6.980292 8.469498 2.156512 9.828523 8.634840 10.932075 9.870464 1.092043 10.941497 5.924040 7.075733 7.076532 8.088523 5.839015 8.110013 9.026628 9.259944 7.327223 2.514017 3.078016 10.008595 7.846676 11.884594 10.106312 1.776246 1.774259 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7597,.2565,-1.1628;3.2379,1.3336,1.0693;2.9875,-.3347,-.1997;2.2255,-1.5075,.6424;4.418,-1.0412,-.2338;2.3425,.0137,-1.4901;-1.2698,-1.0057,.7495;-1.0335,-1.1907,2.0725;2.0063,2.5093,.3279;.6026,2.3893,.9154;.8825,-1.3443,.9035;-2.5768,-.7028,.2903;-.1306,-1.1026,.0021;.2744,-1.3938,2.1734;-.3719,3.3596,.2398;5.4798,-.5061,-1.0811;-3.6834,-1.1215,1.0313;-2.7553,.022,-.8894;-4.9663,-.8224,.5879;-4.0395,.3097,-1.3413;5.3997,-1.0851,-2.481;-5.1367,-.1138,-.5986;2.008,2.3385,-.7492;2.4338,3.4961,.5219;.2462,1.3654,.7902;.6378,2.5758,1.993;-.1001,-.9917,-1.0669;-.4399,3.1629,-.8347;-.0576,4.4,.3687;-1.3748,3.2582,.6621;.7382,-1.5613,3.1327;6.3996,-.7946,-.5725;5.4192,.5863,-1.0874;-3.529,-1.672,1.9491;-1.9015,.3834,-1.4483;-5.8297,-1.1436,1.1559;-4.1851,.872,-2.2544;4.4691,-.7888,-2.9677;6.2414,-.7186,-3.0761;5.4488,-2.1755,-2.4459; 0.4637323 0.0943724 0.0918311 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= 623 621 621 621 623 MxSgAt= 40 MxSgA2= 40. 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= 616 RedAO= T EigKep= 1.22D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.74D-07 NBFU= 615 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= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 8.25985305e-01 4.63913256e-01 -4.27207196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012821594 -0.003044822 0.005994073 0.008262580 -0.005279437 -0.006510875 0.002025033 -0.000224560 -0.003596726 0.003606250 0.007634494 -0.002728330 -0.003114865 0.003340226 -0.004308558 -0.003253730 0.001758512 0.007901850 -0.007012921 0.002041109 0.009391903 -0.006022939 -0.013252863 -0.013321553 0.000375579 -0.003272063 0.004784685 -0.002847437 0.000321998 -0.001168217 -0.003882593 -0.003146509 -0.002748778 -0.003109633 -0.000120028 0.001853904 0.001177641 0.008858182 0.008747012 0.012061597 0.001201003 -0.009163685 -0.001685482 -0.002051412 0.001996559 0.011247130 0.002134475 0.004780911 -0.000722296 -0.001413279 -0.005435157 0.003753578 0.002075207 0.004456057 -0.003367361 -0.002114513 -0.003927850 0.000413625 0.001410760 0.005459516 -0.000340442 0.002928500 0.003169785 0.005565093 0.001213241 -0.002817315 -0.000462630 0.001603655 0.000531647 0.000921798 -0.000916377 -0.000525139 -0.000495348 0.001513957 -0.000410266 0.000104226 -0.000705902 -0.001384780 0.001002055 -0.000492551 -0.000300814 0.000215872 0.001312152 0.002022292 0.001594775 -0.001717833 -0.000061639 -0.002268690 -0.000745185 -0.000412306 0.000663170 0.000064927 -0.000131900 -0.000095061 0.000415672 -0.001649833 -0.001125948 -0.001277350 -0.000330211 0.000914340 0.000272557 -0.000483709 0.000886522 0.000313819 -0.000087045 -0.001172895 -0.000441069 -0.000175865 -0.000619431 -0.000042641 0.000995658 -0.001911776 -0.001414227 0.000336401 0.002454796 0.000131070 0.001033321 -0.000912587 0.001127107 -0.001775022 0.013321553 0.004064574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2079.65943407988 -2079.65943490987 -0.000000829983 -2079.65943491078 -0.000000000912 -2079.65943491889 -0.000000008114 -2079.65943491926 -0.000000000369 -2079.65943491947 -0.000000000208 -2079.65943491932 0.000000000145 -2079.65943491936 -0.000000000035 -2079.65943492 8 2.073878109166e+03 -9.455885015441e+03 3.026168007333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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) PT88030.200S 2024-02-14T13:23:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.377706 0.139386 -0.064143 -0.119925 -0.052444 -0.201590 0.465405 -0.069344 -0.682198 0.053470 -0.026492 -0.753829 0.153347 -0.404222 -0.644996 -0.188541 -0.062601 0.431477 -0.675957 -0.869324 -0.427129 0.714189 0.241770 0.188832 0.198473 0.168316 0.147541 0.146135 0.135507 0.150293 0.137516 0.169405 0.172460 0.154932 0.130807 0.150057 0.149455 0.171922 0.140630 0.153705 -0.00000 -101.56159 -88.86462 -77.19823 -19.18238 -19.16955 -19.10320 -14.41754 -14.34887 -10.25035 -10.24918 -10.24745 -10.24496 -10.22290 -10.21426 -10.20863 -10.20547 -10.20451 -10.20297 -10.19994 -10.17927 -10.17397 -10.16976 -9.47612 -7.95136 -7.24073 -7.23095 -7.23063 -6.68038 -5.91494 -5.91135 -5.90553 -4.84282 -4.84208 -4.84053 -1.11118 -1.07773 -1.06225 -0.99055 -0.91320 -0.88072 -0.83473 -0.82278 -0.80851 -0.78359 -0.77847 -0.75701 -0.74195 -0.68927 -0.66346 -0.65187 -0.64848 -0.62205 -0.60399 -0.59767 -0.58121 -0.56231 -0.53913 -0.50965 -0.50716 -0.49774 -0.49477 -0.48564 -0.47821 -0.47002 -0.46527 -0.45685 -0.45457 -0.44614 -0.43865 -0.43680 -0.42322 -0.41773 -0.41029 -0.40711 -0.40089 -0.39369 -0.39218 -0.38417 -0.36861 -0.36597 -0.36145 -0.35256 -0.35020 -0.34205 -0.32897 -0.32529 -0.31945 -0.31049 -0.30499 -0.29650 -0.28467 -0.26924 -0.26163 -0.23953 -0.05242 -0.04091 -0.01996 -0.00524 -0.00069 0.00130 0.00608 0.00887 0.01473 0.01507 0.01990 0.02341 0.03070 0.03250 0.03580 0.03798 0.03922 0.04357 0.05017 0.05049 0.05485 0.05642 0.06140 0.06439 0.06852 0.06984 0.07401 0.07755 0.07969 0.08308 0.08633 0.08826 0.09172 0.09258 0.09590 0.09762 0.10319 0.10345 0.11071 0.11542 0.11753 0.11963 0.12223 0.12486 0.12841 0.13048 0.13444 0.13736 0.14027 0.14271 0.14743 0.14804 0.15065 0.15352 0.15622 0.15863 0.16125 0.16435 0.16552 0.16948 0.17197 0.17517 0.17747 0.17974 0.18357 0.18775 0.19012 0.19223 0.19332 0.19372 0.19690 0.20193 0.20687 0.20765 0.20961 0.21357 0.21635 0.22078 0.22119 0.22331 0.22590 0.22864 0.23105 0.23423 0.23757 0.24053 0.24369 0.24652 0.25024 0.25342 0.25445 0.25615 0.26009 0.26506 0.26742 0.27158 0.27470 0.27701 0.28011 0.28217 0.28613 0.29217 0.29545 0.30325 0.30600 0.30831 0.31342 0.31736 0.31774 0.32443 0.32665 0.33195 0.33344 0.34517 0.34772 0.34868 0.35040 0.35737 0.35873 0.36536 0.37255 0.37916 0.38667 0.38939 0.39331 0.40117 0.40298 0.40880 0.41415 0.42091 0.42364 0.43303 0.43662 0.43998 0.44734 0.45227 0.45788 0.46180 0.46277 0.46691 0.47020 0.48113 0.49185 0.49404 0.50554 0.50866 0.51699 0.52592 0.52673 0.53012 0.54060 0.54242 0.55193 0.55866 0.56114 0.56888 0.58070 0.58566 0.58714 0.59891 0.60661 0.61217 0.61882 0.62015 0.62295 0.63620 0.63937 0.64455 0.64916 0.65359 0.66494 0.66638 0.67024 0.67187 0.67348 0.67870 0.68689 0.69199 0.69476 0.69864 0.70780 0.71436 0.71568 0.72328 0.72788 0.73277 0.74222 0.74690 0.75489 0.76007 0.76416 0.76691 0.77690 0.78842 0.78963 0.79764 0.80832 0.81527 0.82137 0.83346 0.83741 0.84646 0.84867 0.85257 0.85743 0.86157 0.86402 0.86962 0.87231 0.87859 0.88249 0.88907 0.90347 0.91753 0.91800 0.92919 0.93379 0.93888 0.94467 0.95528 0.95688 0.96913 0.97316 0.97680 0.97884 0.99021 1.00143 1.01600 1.02101 1.03017 1.04216 1.04733 1.05384 1.06044 1.06508 1.06739 1.07411 1.08109 1.08751 1.09729 1.11433 1.12228 1.13127 1.14376 1.14928 1.17228 1.17656 1.18892 1.19487 1.20288 1.21151 1.22391 1.22960 1.23939 1.25138 1.27280 1.27966 1.28589 1.28967 1.29186 1.30437 1.32200 1.33583 1.35700 1.36167 1.37913 1.40563 1.41899 1.43391 1.44004 1.45779 1.46297 1.47579 1.49153 1.49868 1.50254 1.50773 1.52415 1.53448 1.54895 1.55213 1.56086 1.56338 1.56708 1.58137 1.58425 1.59028 1.59443 1.60758 1.61074 1.61730 1.62172 1.62839 1.63370 1.64069 1.64518 1.66045 1.66525 1.67581 1.68683 1.69061 1.69248 1.70823 1.71166 1.72249 1.72471 1.73842 1.74667 1.75601 1.76063 1.76624 1.77713 1.79261 1.79424 1.79605 1.81325 1.82358 1.83901 1.84450 1.85777 1.87715 1.87794 1.88931 1.89749 1.90931 1.91431 1.91841 1.93216 1.93967 1.95407 1.96463 1.97113 1.97321 1.99652 2.00320 2.01371 2.02578 2.04647 2.05055 2.05364 2.05809 2.07447 2.07723 2.08848 2.09867 2.10077 2.10678 2.13591 2.15368 2.16619 2.17580 2.20038 2.22291 2.22665 2.25838 2.27179 2.27992 2.29305 2.30760 2.31284 2.32203 2.33345 2.34460 2.35668 2.36978 2.39343 2.40409 2.42248 2.44364 2.45893 2.47692 2.47785 2.48459 2.50804 2.52413 2.52855 2.53997 2.55755 2.56239 2.56866 2.57383 2.57794 2.60636 2.60883 2.61539 2.61678 2.62511 2.63032 2.64127 2.66270 2.66437 2.67357 2.68732 2.69249 2.70724 2.71829 2.73123 2.73514 2.74593 2.74950 2.76504 2.76677 2.77380 2.77761 2.79041 2.80594 2.81547 2.82586 2.82959 2.83656 2.85516 2.85747 2.86029 2.87370 2.88372 2.88944 2.89390 2.90097 2.90134 2.92323 2.92985 2.93753 2.94813 2.97762 2.99954 3.01581 3.04152 3.06088 3.06731 3.07337 3.08916 3.09613 3.12833 3.17296 3.17812 3.20584 3.21405 3.22143 3.25116 3.28861 3.33035 3.34382 3.35744 3.37292 3.40155 3.43529 3.48497 3.54348 3.58378 3.59442 3.60991 3.70468 3.73132 3.74223 3.76624 3.79793 3.80564 3.80624 3.81437 3.81544 3.84236 3.88150 3.92609 3.97160 3.97804 4.01694 4.12298 4.13722 4.14246 4.17657 4.20658 4.21600 4.24061 4.24370 4.59410 4.83071 5.04639 5.06673 5.08011 5.09862 5.11295 5.15020 5.19704 5.26844 5.44453 5.44875 5.69117 7.28744 7.94372 9.77383 13.96272 14.01296 14.08129 17.36177 17.46139 17.48006 23.56329 23.76957 23.83053 23.83714 23.89900 23.90880 23.94476 23.96122 23.99564 24.00573 24.02378 24.08477 24.12764 24.16259 25.82616 26.11212 26.59907 35.53800 35.56969 49.89610 49.93398 49.95435 163.40194 189.13150 215.76440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.388171 0.103381 0.082274 -0.111287 -0.075846 -0.253585 0.478785 -0.084686 -0.619772 0.017334 0.051820 -0.778880 -0.033650 -0.372631 -0.665739 -0.193489 -0.055162 0.431277 -0.683781 -0.899897 -0.419155 0.742428 0.243790 0.190532 0.202924 0.152649 0.164597 0.148428 0.139961 0.155874 0.138782 0.171784 0.177689 0.155435 0.134750 0.153410 0.152274 0.172983 0.141334 0.154890 -0.00000 7.97295282e-01 6.34602818e-01 -2.99453590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0265 1.6130 -0.7611 2.6996 -147.4645 -150.6702 -153.5976 4.0291 -6.6356 -0.4584 3.1129 -0.0928 -3.0202 4.0291 -6.6356 -0.4584 204.5739 19.3155 -7.3993 14.2272 -18.2144 -17.4902 11.9506 -5.5435 1.0769 15.1343 -11971.7235 -1853.5169 -1426.1669 -5.0396 -460.8646 12.2308 22.4632 37.0855 -26.7730 -2384.2553 -2229.8343 -540.5918 -39.4695 -10.2029 -39.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2079.6594349 4.755E-9 5.28E-6 2.9899318,-0.6781513,-2.3117805,1.033638,5.4758785,0.451147 C01 [X(C14H18Cl1N2O3P1S1)] 0.9194535 -0.1359693 0.5139947 0.000006706 0.000001631 -0.000003391 -0.000000711 0.000000623 0.000005421 0.000004814 -0.000018749 0.000002297 -0.000016394 0.000003846 -0.000001770 0.000013141 0.000009120 0.000001269 -0.000002900 0.000003808 0.000008253 -0.000008751 -0.000008094 -0.000013076 -0.000010196 -0.000007821 0.000000229 0.000003162 0.000006841 -0.000006145 -0.000012719 -0.000004177 0.000001833 0.000002304 -0.000006354 0.000000198 -0.000002699 -0.000001551 0.000004410 0.000016961 0.000012334 0.000009215 0.000002465 0.000008332 -0.000006430 0.000003032 0.000001040 -0.000001450 -0.000001769 -0.000000488 -0.000006564 -0.000000791 -0.000002873 -0.000001773 0.000001118 0.000001752 0.000003074 0.000008086 0.000002301 -0.000003628 0.000007775 0.000002206 -0.000005667 -0.000000825 0.000003396 0.000003455 -0.000016401 -0.000005471 0.000009411 -0.000001255 -0.000000171 0.000002466 0.000002326 -0.000000272 -0.000002258 0.000004353 -0.000001413 0.000000940 0.000002219 -0.000001620 -0.000000335 -0.000000390 0.000003134 -0.000001592 0.000000444 0.000000967 0.000000962 0.000001031 -0.000000337 0.000001085 0.000000057 -0.000000015 -0.000001366 0.000000334 0.000001225 0.000000985 -0.000000267 -0.000000197 -0.000001023 0.000000219 -0.000000343 0.000001783 -0.000000219 -0.000000274 -0.000000103 -0.000001699 0.000000004 0.000000754 -0.000001151 -0.000000810 -0.000000442 -0.000000021 -0.000000443 0.000001622 -0.000001468 -0.000001147 -0.000001148 0.000001173 0.000000043 -0.000000338 -0.000001095 0.000000020 -0.000001161 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3607,-1.5842,1.6996;3.671,-.7902,-.4979;2.8617,1.1434,-.2477;1.8645,1.4466,-1.5042;4.0261,2.1361,-.7013;2.246,1.3426,1.0879;-1.326,.0011,-1.044;-1.052,-.4624,-2.2892;2.7711,-1.7086,.8421;1.4399,-2.3083,.3968;.647,.8021,-1.5305;-2.5242,-.3763,-.3862;-.3213,.7844,-.551;.1481,.0184,-2.5897;.7324,-3.0218,1.5536;5.1284,2.4367,.2076;-3.6445,-.7292,-1.1407;-2.5788,-.4076,1.0085;-4.8196,-1.1048,-.5004;-3.759,-.77,1.6503;4.7812,3.6028,1.1137;-4.8715,-1.1172,.891;2.6423,-1.0162,1.6747;3.4745,-2.4877,1.1461;.7992,-1.5146,.009;1.6084,-3.0033,-.4313;-.342,1.2525,.4167;.53,-2.3293,2.3766;1.338,-3.8426,1.9502;-.2228,-3.4389,1.2252;.6169,-.2082,-3.5344;5.9644,2.6681,-.4524;5.38,1.5376,.7781;-3.5834,-.7113,-2.2202;-1.7025,-.173,1.5993;-5.6929,-1.3794,-1.0777;-3.808,-.7974,2.731;3.9388,3.3509,1.7599;5.6445,3.8484,1.7392;4.5214,4.4822,.5207; Gaussian 16 GINC-HAMILTON24 APULGAR Optimization Pyraclofos CONF273 gas EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3607,-1.5842,1.6996;3.671,-.7902,-.4979;2.8617,1.1434,-.2477;1.8645,1.4466,-1.5042;4.0261,2.1361,-.7013;2.246,1.3426,1.0879;-1.326,.0011,-1.044;-1.052,-.4624,-2.2892;2.7711,-1.7086,.8421;1.4399,-2.3083,.3968;.647,.8021,-1.5305;-2.5242,-.3763,-.3862;-.3213,.7844,-.551;.1481,.0184,-2.5897;.7324,-3.0218,1.5536;5.1284,2.4367,.2076;-3.6445,-.7292,-1.1407;-2.5788,-.4076,1.0085;-4.8196,-1.1048,-.5004;-3.759,-.77,1.6503;4.7812,3.6028,1.1137;-4.8715,-1.1172,.891;2.6423,-1.0162,1.6747;3.4745,-2.4877,1.1461;.7992,-1.5146,.009;1.6084,-3.0033,-.4313;-.342,1.2525,.4167;.53,-2.3293,2.3766;1.338,-3.8426,1.9502;-.2228,-3.4389,1.2252;.6169,-.2082,-3.5344;5.9644,2.6681,-.4524;5.38,1.5376,.7781;-3.5834,-.7113,-2.2202;-1.7025,-.173,1.5993;-5.6929,-1.3794,-1.0777;-3.808,-.7974,2.731;3.9388,3.3509,1.7599;5.6445,3.8484,1.7392;4.5214,4.4822,.5207; Optimization Pyraclofos CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF273/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7577 2.111 1.8571 1.6325 1.5959 1.4841 1.3778 1.46 1.3567 1.418 1.366 1.3273 1.5264 1.0905 1.0928 1.5323 1.0913 1.0942 1.3774 1.4089 1.396 1.3961 1.0752 1.0787 1.0945 1.0945 1.0928 1.5171 1.09 1.0941 1.3899 1.0813 1.3915 1.0826 1.3925 1.0823 1.3909 1.0821 1.0912 1.0941 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 100.4669 108.2407 104.855 112.8718 96.3958 114.4757 118.3573 117.8781 120.1343 120.3653 112.2474 127.3498 105.4654 113.9766 107.1029 103.9666 111.6711 111.2488 108.4373 111.429 109.2645 109.6375 109.6253 110.2868 106.4678 127.8546 125.9702 106.1751 119.6472 120.1604 120.1893 105.5322 124.0768 130.3878 110.5739 121.0023 128.4228 111.0111 111.5542 110.76 107.7171 107.8015 107.8372 110.932 104.236 109.2081 111.9668 111.8918 108.2855 119.8537 119.3415 120.804 119.9862 120.5745 119.4256 119.6214 120.335 120.0421 119.448 120.3712 120.1735 110.6702 109.4764 110.4294 108.8137 108.8968 108.5067 119.5822 119.5255 120.8919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -108.3704 149.5799 19.3985 89.1286 -34.9061 -149.5834 73.5109 -178.516 -53.3352 -79.2625 169.9078 47.6146 54.3015 -125.6535 -87.303 152.0177 36.4762 -177.2676 0.664 -26.6119 152.7433 155.7966 -24.8482 -0.8113 179.7771 176.9435 -2.4681 -0.2449 179.4291 -178.6168 -57.3259 59.0044 -57.0787 64.2122 -179.4575 64.2309 -174.4782 -58.1479 59.7599 -60.3869 179.4843 -61.3205 178.5326 58.4039 -178.2358 61.6173 -58.5115 -179.3501 0.0101 0.612 179.9721 179.7253 0.0819 -0.2377 -179.8811 179.7476 0.0776 0.3925 -179.2775 179.5769 -1.7744 -1.0713 177.5773 63.6493 -176.4152 -57.0084 179.6375 -60.427 58.9798 -58.5809 61.3546 -179.2386 0.4258 179.9661 -179.9091 -0.3688 0.9205 179.9358 -177.7437 1.2717 179.6738 -0.5758 0.1321 179.8825 179.6509 -0.0996 0.6336 -179.1169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00240 0.00279 0.00290 0.00341 0.00345 0.00467 0.00600 0.00833 0.01124 0.01388 0.01608 0.01637 0.01744 0.01838 0.02155 0.02259 0.02352 0.02519 0.02634 0.02873 0.02873 0.02882 0.03583 0.03884 0.04167 0.04428 0.04497 0.04549 0.04572 0.04635 0.04866 0.05021 0.05464 0.06147 0.07077 0.09038 0.09558 0.09751 0.10234 0.10653 0.11235 0.11486 0.11555 0.11827 0.12138 0.12300 0.12397 0.12430 0.12526 0.12732 0.13047 0.13301 0.13758 0.14150 0.14973 0.16009 0.16114 0.16272 0.16733 0.16766 0.17635 0.17844 0.18565 0.19057 0.19105 0.19468 0.20275 0.21768 0.22178 0.23500 0.24272 0.25296 0.25994 0.26728 0.28258 0.28547 0.29334 0.30107 0.31312 0.31895 0.32392 0.32730 0.33022 0.33106 0.33165 0.33341 0.33529 0.33747 0.33876 0.34196 0.34277 0.34414 0.35000 0.35987 0.36036 0.36178 0.36246 0.36738 0.37450 0.37980 0.38711 0.39378 0.40941 0.41651 0.44192 0.45474 0.46745 0.46820 0.48297 0.51143 0.54031 0.56366 0.60561 Angle between quadratic step and forces= 78.02 degrees. 1 2 0.00058883 0.00000015 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.32166 3.98926 3.50948 3.08503 3.01574 2.80462 2.60375 2.75902 2.56372 2.67965 2.58138 2.50830 2.88446 2.06079 2.06508 2.89555 2.06230 2.06765 2.60293 2.66243 2.63814 2.63824 2.03179 2.03838 2.06833 2.06824 2.06516 2.86681 2.05973 2.06762 2.62654 2.04344 2.62946 2.04583 2.63138 2.04518 2.62844 2.04497 2.06201 2.06747 2.06366 1.75348 1.88916 1.83006 1.96999 1.68242 1.99798 2.06572 2.05736 2.09674 2.10077 1.95909 2.22267 1.84072 1.98927 1.86930 1.81456 1.94903 1.94166 1.89259 1.94480 1.90703 1.91354 1.91332 1.92487 1.85821 2.23148 2.19860 1.85311 2.08824 2.09720 2.09770 1.84188 2.16555 2.27570 1.92988 2.11189 2.24140 1.93751 1.94699 1.93313 1.88002 1.88149 1.88211 1.93613 1.81926 1.90604 1.95419 1.95288 1.88994 2.09184 2.08290 2.10843 2.09415 2.10442 2.08437 2.08779 2.10024 2.09513 2.08476 2.10087 2.09742 1.93156 1.91072 1.92736 1.89916 1.90061 1.89380 2.08710 2.08611 2.10996 -1.89142 2.61066 0.33857 1.55559 -0.60923 -2.61072 1.28301 -3.11569 -0.93087 -1.38339 2.96545 0.83103 0.94774 -2.19307 -1.52373 2.65321 0.63663 -3.09390 0.01159 -0.46447 2.66587 2.71916 -0.43368 -0.01416 3.13770 3.08825 -0.04308 -0.00427 3.13163 -3.11745 -1.00052 1.02982 -0.99621 1.12071 -3.13212 1.12104 -3.04522 -1.01487 1.04301 -1.05395 3.13259 -1.07025 3.11598 1.01934 -3.11080 1.07542 -1.02122 -3.13025 0.00018 0.01068 3.14111 3.13680 0.00143 -0.00415 -3.13952 3.13719 0.00135 0.00685 -3.12898 3.13421 -0.03097 -0.01870 3.09931 1.11089 -3.07903 -0.99498 3.13527 -1.05465 1.02939 -1.02243 1.07084 -3.12830 0.00743 3.14100 -3.14001 -0.00644 0.01607 3.14047 -3.10221 0.02219 3.13590 -0.01005 0.00231 3.13954 3.13550 -0.00174 0.01106 -3.12618 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 0.00005 0.00003 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00005 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00021 0.00022 0.00023 0.00053 0.00051 0.00052 -0.00027 -0.00030 -0.00033 -0.00024 -0.00028 -0.00023 0.00001 -0.00009 -0.00007 -0.00007 -0.00009 -0.00001 -0.00003 0.00077 0.00077 0.00079 0.00079 -0.00001 -0.00011 -0.00003 -0.00013 0.00006 0.00002 0.00025 0.00027 0.00028 0.00029 0.00030 0.00031 0.00026 0.00027 0.00028 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 -0.00004 0.00006 0.00005 0.00015 0.00002 0.00006 -0.00007 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 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-0.00027 -0.00030 -0.00033 -0.00024 -0.00028 -0.00023 0.00001 -0.00009 -0.00007 -0.00007 -0.00009 -0.00001 -0.00003 0.00077 0.00077 0.00079 0.00079 -0.00001 -0.00011 -0.00003 -0.00013 0.00006 0.00002 0.00025 0.00027 0.00028 0.00029 0.00030 0.00031 0.00026 0.00027 0.00028 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 -0.00004 0.00006 0.00005 0.00015 0.00002 0.00006 -0.00007 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 3.32162 3.98922 3.50945 3.08508 3.01578 2.80464 2.60372 2.75900 2.56372 2.67966 2.58143 2.50831 2.88449 2.06080 2.06508 2.89554 2.06230 2.06766 2.60291 2.66244 2.63815 2.63825 2.03178 2.03838 2.06833 2.06824 2.06516 2.86682 2.05973 2.06763 2.62653 2.04344 2.62946 2.04582 2.63139 2.04518 2.62846 2.04497 2.06202 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3.14126 3.13682 0.00149 -0.00422 -3.13954 3.13719 0.00134 0.00685 -3.12900 3.13422 -0.03095 -0.01868 3.09933 1.11090 -3.07901 -0.99495 3.13528 -1.05463 1.02943 -1.02242 1.07086 -3.12827 0.00742 3.14100 -3.14000 -0.00642 0.01605 3.14047 -3.10224 0.02218 3.13591 -0.01004 0.00230 3.13954 3.13551 -0.00173 0.01105 -3.12619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002541 0.000589 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.150936e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2276.2240148633 40 40 40 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 -0.0445508410 0.000000 10.300201 0.000000 9.812496 2.111026 0.000000 9.332983 3.046150 1.632527 0.000000 11.291126 2.954759 1.595862 2.406731 0.000000 9.111299 3.015719 1.484141 2.622111 2.645630 0.000000 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2.773098 5.138067 6.213038 5.955707 10.634663 2.404994 2.402870 1.392466 1.390913 10.747193 0.000000 9.020970 2.414416 2.899550 4.095771 4.182865 2.462777 4.916693 5.446787 1.090525 2.179101 4.190545 5.599105 4.120531 5.047426 2.772167 4.500581 6.894448 5.298538 7.772968 6.406154 5.120935 7.555269 0.000000 9.892097 2.371243 3.937371 5.009424 5.009587 4.022913 5.833996 6.032627 1.092791 2.175569 5.097223 6.541445 5.290992 5.594776 2.823151 5.278802 7.681286 6.402185 8.568239 7.451753 6.229144 8.461602 1.771224 0.000000 7.357118 3.004790 3.374129 3.491833 4.923843 3.379493 2.814697 3.133007 2.149426 1.091325 2.785686 3.535093 2.618057 3.086594 2.159184 5.864662 4.656727 3.692582 5.656655 4.901600 6.577535 5.752609 2.533818 3.065499 0.000000 8.370300 3.025944 4.335883 4.584564 5.686051 4.647787 4.244191 4.121449 2.156286 1.094154 4.076030 4.897174 4.252649 3.990267 2.169691 6.510950 5.767888 5.132604 6.702852 6.174995 7.489606 6.877161 3.074572 2.497256 1.750756 0.000000 6.776229 4.594894 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0.000000 8.830355 4.345860 4.203421 2.901136 5.014465 5.140534 3.165573 2.097677 5.103487 4.532348 2.244418 4.450371 3.281190 1.078666 5.815281 6.430573 4.915336 5.557864 6.289972 6.807714 7.312329 7.108641 5.647123 5.938790 3.780918 4.292462 4.320240 6.280718 6.618982 5.813468 0.000000 13.214470 4.149930 3.463145 4.405428 2.025420 4.237471 7.785465 7.899645 5.570339 6.779139 5.737569 9.018295 6.562677 6.739311 7.985758 1.089961 10.215052 9.196802 11.425066 10.525559 2.174058 11.556424 5.397624 5.944469 6.662371 7.151230 6.521543 7.906377 8.340617 8.853882 6.809442 0.000000 12.183595 3.157196 2.747638 4.192370 2.092819 3.155356 7.117016 7.401321 4.165182 5.519142 5.317175 8.215575 5.902472 6.404900 6.556652 1.094137 9.500672 8.196360 10.613631 9.466174 2.176318 10.590329 3.849758 4.468714 5.558011 6.025586 5.740524 6.405600 6.830738 7.507142 6.658317 1.770167 0.000000 4.882662 7.456441 6.990752 5.903318 8.265522 7.010307 2.643274 2.544550 7.124008 5.884973 4.545584 2.144221 3.957868 3.820151 6.181129 9.576033 1.081342 3.394956 2.154177 3.874882 9.984625 3.391675 7.350032 8.018816 4.982121 5.950522 4.616992 6.377212 7.170656 5.532092 4.429748 10.281399 9.715496 0.000000 4.868305 5.801173 5.096704 4.997830 6.590953 4.260191 2.675617 3.953153 4.790018 3.985049 4.033139 2.158406 2.729087 4.583584 3.747908 7.443712 3.404180 1.082605 3.872119 2.142040 7.518650 3.381690 4.426548 5.688985 3.253839 4.805891 2.298097 3.199693 4.778531 3.604928 5.633435 8.429887 7.332324 4.291395 0.000000 2.863841 9.400262 8.957387 8.079754 10.342052 8.667479 4.580010 4.883276 8.685168 7.342605 6.719948 3.394839 5.814912 6.193351 7.134830 11.546228 2.150016 3.872196 1.082261 3.398960 11.803822 2.149228 8.785406 9.498114 6.583767 7.507600 6.147521 7.180436 8.041730 6.282228 6.871685 12.355824 11.600107 2.490276 4.954274 0.000000 2.863371 8.146223 7.558067 7.426277 9.042009 6.627988 4.587816 5.736721 6.905231 5.939036 6.369064 3.397380 5.042839 6.680281 5.191322 9.832933 3.875732 2.151700 3.399956 1.082149 9.785236 2.149127 6.539920 7.642230 5.399060 6.648607 4.644427 4.614147 6.030300 4.700883 7.692950 10.846375 9.679166 4.956987 2.470569 4.289211 0.000000 11.420938 4.724237 3.172304 4.310863 2.746068 2.711116 6.841111 7.472916 5.272983 6.334735 5.306500 7.763224 5.484118 6.662849 7.136810 2.158876 9.086637 7.561080 10.083217 8.732113 1.091171 9.916655 4.556211 5.889063 6.049416 7.113929 4.953034 6.653184 7.651590 7.981566 7.192505 3.076336 2.515808 9.430069 6.653373 11.099394 8.841021 0.000000 13.177282 5.515157 4.359927 5.529662 3.392280 4.272388 8.434245 8.924964 6.320003 7.575384 6.704215 9.438952 7.086936 7.976142 8.447675 2.145971 10.748720 9.288240 11.791878 10.476871 1.094060 11.660375 5.716794 6.723635 7.431887 8.243058 6.657820 8.045482 8.817220 9.369890 8.339345 2.509700 2.516690 11.028292 8.376773 12.798526 10.579124 1.776966 0.000000 12.514396 5.436812 3.806853 4.513733 2.691220 3.918650 7.531246 7.962813 6.441481 7.457971 5.723710 8.606207 6.186557 6.980292 8.469498 2.156512 9.828523 8.634840 10.932075 9.870464 1.092043 10.941497 5.924040 7.075733 7.076532 8.088523 5.839015 8.110013 9.026628 9.259944 7.327223 2.514017 3.078016 10.008595 7.846676 11.884594 10.106312 1.776246 1.774259 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7597,.2565,-1.1628;3.2379,1.3336,1.0693;2.9875,-.3347,-.1997;2.2255,-1.5075,.6424;4.418,-1.0412,-.2338;2.3425,.0137,-1.4901;-1.2698,-1.0057,.7495;-1.0335,-1.1907,2.0725;2.0063,2.5093,.3279;.6026,2.3893,.9154;.8825,-1.3443,.9035;-2.5768,-.7028,.2903;-.1306,-1.1026,.0021;.2744,-1.3938,2.1734;-.3719,3.3596,.2398;5.4798,-.5061,-1.0811;-3.6834,-1.1215,1.0313;-2.7553,.022,-.8894;-4.9663,-.8224,.5879;-4.0395,.3097,-1.3413;5.3997,-1.0851,-2.481;-5.1367,-.1138,-.5986;2.008,2.3385,-.7492;2.4338,3.4961,.5219;.2462,1.3654,.7902;.6378,2.5758,1.993;-.1001,-.9917,-1.0669;-.4399,3.1629,-.8347;-.0576,4.4,.3687;-1.3748,3.2582,.6621;.7382,-1.5613,3.1327;6.3996,-.7946,-.5725;5.4192,.5863,-1.0874;-3.529,-1.672,1.9491;-1.9015,.3834,-1.4483;-5.8297,-1.1436,1.1559;-4.1851,.872,-2.2544;4.4691,-.7888,-2.9677;6.2414,-.7186,-3.0761;5.4488,-2.1755,-2.4459; 0.4637323 0.0943724 0.0918311 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= 616 RedAO= T EigKep= 1.22D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.74D-07 NBFU= 615 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= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65943491939 -2079.65943492 1 2.073878110240e+03 -9.455885014453e+03 3.026168005272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12404 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.69% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.90D-14 1.00D-09 XBig12= 3.25D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.90D-14 1.00D-09 XBig12= 7.24D+01 1.11D+00. 120 vectors produced by pass 2 Test12= 4.90D-14 1.00D-09 XBig12= 6.73D-01 5.76D-02. 120 vectors produced by pass 3 Test12= 4.90D-14 1.00D-09 XBig12= 3.60D-03 5.19D-03. 120 vectors produced by pass 4 Test12= 4.90D-14 1.00D-09 XBig12= 1.12D-05 3.01D-04. 111 vectors produced by pass 5 Test12= 4.90D-14 1.00D-09 XBig12= 1.82D-08 1.08D-05. 39 vectors produced by pass 6 Test12= 4.90D-14 1.00D-09 XBig12= 2.54D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 4.90D-14 1.00D-09 XBig12= 3.21D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 753 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.349 -16.868 192.858 11.872 -13.340 210.586 441.038 -26.270 294.479 26.884 -34.793 363.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63150.900S 2024-02-14T14:08:12.000 -101.56159 -88.86462 -77.19823 -19.18238 -19.16955 -19.10320 -14.41754 -14.34887 -10.25035 -10.24918 -10.24745 -10.24496 -10.22290 -10.21426 -10.20863 -10.20547 -10.20451 -10.20297 -10.19994 -10.17927 -10.17397 -10.16976 -9.47612 -7.95136 -7.24073 -7.23095 -7.23063 -6.68038 -5.91494 -5.91135 -5.90553 -4.84282 -4.84208 -4.84053 -1.11118 -1.07773 -1.06225 -0.99055 -0.91320 -0.88072 -0.83473 -0.82278 -0.80851 -0.78359 -0.77847 -0.75701 -0.74195 -0.68927 -0.66346 -0.65187 -0.64848 -0.62205 -0.60399 -0.59767 -0.58121 -0.56231 -0.53913 -0.50965 -0.50716 -0.49774 -0.49477 -0.48564 -0.47821 -0.47002 -0.46527 -0.45685 -0.45457 -0.44614 -0.43865 -0.43680 -0.42322 -0.41773 -0.41029 -0.40711 -0.40089 -0.39369 -0.39218 -0.38417 -0.36861 -0.36597 -0.36145 -0.35256 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5.69117 7.28744 7.94372 9.77383 13.96272 14.01296 14.08129 17.36177 17.46139 17.48006 23.56329 23.76957 23.83053 23.83714 23.89900 23.90880 23.94476 23.96122 23.99564 24.00573 24.02378 24.08477 24.12764 24.16259 25.82616 26.11212 26.59907 35.53800 35.56968 49.89610 49.93398 49.95435 163.40194 189.13150 215.76440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.388171 0.103381 0.082275 -0.111287 -0.075846 -0.253585 0.478785 -0.084686 -0.619772 0.017334 0.051821 -0.778880 -0.033650 -0.372630 -0.665739 -0.193489 -0.055162 0.431277 -0.683781 -0.899897 -0.419155 0.742428 0.243790 0.190532 0.202924 0.152649 0.164597 0.148428 0.139961 0.155874 0.138782 0.171784 0.177689 0.155435 0.134750 0.153410 0.152274 0.172983 0.141334 0.154890 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S P O O O N N C C C C C C C C C C C C C C 0.388171 0.103381 0.082275 -0.111287 -0.075846 -0.253585 0.478785 -0.084686 -0.185450 0.372907 0.051821 -0.778880 0.130946 -0.233849 -0.221477 0.155985 0.100273 0.566028 -0.530371 -0.747623 0.050053 0.742428 -0.00000 7.97297057e-01 6.34602584e-01 -2.99454605e-01 3.40348654e+02 -1.68680900e+01 1.92857851e+02 1.18717804e+01 -1.33404386e+01 2.10585785e+02 -2.7123 -0.0021 -0.0017 -0.0007 1.3907 4.4783 15.0758 20.8213 26.5524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9706 20.8051 26.5496 33.7379 42.4133 50.3924 62.1669 66.0512 77.7855 94.9757 117.3241 146.2455 161.6807 193.7752 218.3854 232.9588 240.2120 246.7142 260.5621 269.0001 283.6202 315.2487 333.6607 337.8792 366.9928 388.0392 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Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF273/ #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 Pyraclofos CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2276.2240148633 40 40 40 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 -0.0445508410 0.000000 10.300201 0.000000 9.812496 2.111026 0.000000 9.332983 3.046150 1.632527 0.000000 11.291126 2.954759 1.595862 2.406731 0.000000 9.111299 3.015719 1.484141 2.622111 2.645630 0.000000 5.948847 5.088646 4.413171 3.532798 5.772361 4.370806 0.000000 6.734371 5.061897 4.697204 3.573019 5.921172 5.053713 1.356664 0.000000 9.172773 1.857136 3.054476 4.035097 4.328797 3.105825 4.823537 5.096484 0.000000 7.941759 2.843002 3.788300 4.230025 5.257972 3.802212 3.880694 4.102672 1.526388 0.000000 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3.463145 4.405428 2.025420 4.237471 7.785465 7.899645 5.570339 6.779139 5.737569 9.018295 6.562677 6.739311 7.985758 1.089961 10.215052 9.196802 11.425066 10.525559 2.174058 11.556424 5.397624 5.944469 6.662371 7.151230 6.521543 7.906377 8.340617 8.853882 6.809442 0.000000 12.183595 3.157196 2.747638 4.192370 2.092819 3.155356 7.117016 7.401321 4.165182 5.519142 5.317175 8.215575 5.902472 6.404900 6.556652 1.094137 9.500672 8.196360 10.613631 9.466174 2.176318 10.590329 3.849758 4.468714 5.558011 6.025586 5.740524 6.405600 6.830738 7.507142 6.658317 1.770167 0.000000 4.882662 7.456441 6.990752 5.903318 8.265522 7.010307 2.643274 2.544550 7.124008 5.884973 4.545584 2.144221 3.957868 3.820151 6.181129 9.576033 1.081342 3.394956 2.154177 3.874882 9.984625 3.391675 7.350032 8.018816 4.982121 5.950522 4.616992 6.377212 7.170656 5.532092 4.429748 10.281399 9.715496 0.000000 4.868305 5.801173 5.096704 4.997830 6.590953 4.260191 2.675617 3.953153 4.790018 3.985049 4.033139 2.158406 2.729087 4.583584 3.747908 7.443712 3.404180 1.082605 3.872119 2.142040 7.518650 3.381690 4.426548 5.688985 3.253839 4.805891 2.298097 3.199693 4.778531 3.604928 5.633435 8.429887 7.332324 4.291395 0.000000 2.863841 9.400262 8.957387 8.079754 10.342052 8.667479 4.580010 4.883276 8.685168 7.342605 6.719948 3.394839 5.814912 6.193351 7.134830 11.546228 2.150016 3.872196 1.082261 3.398960 11.803822 2.149228 8.785406 9.498114 6.583767 7.507600 6.147521 7.180436 8.041730 6.282228 6.871685 12.355824 11.600107 2.490276 4.954274 0.000000 2.863371 8.146223 7.558067 7.426277 9.042009 6.627988 4.587816 5.736721 6.905231 5.939036 6.369064 3.397380 5.042839 6.680281 5.191322 9.832933 3.875732 2.151700 3.399956 1.082149 9.785236 2.149127 6.539920 7.642230 5.399060 6.648607 4.644427 4.614147 6.030300 4.700883 7.692950 10.846375 9.679166 4.956987 2.470569 4.289211 0.000000 11.420938 4.724237 3.172304 4.310863 2.746068 2.711116 6.841111 7.472916 5.272983 6.334735 5.306500 7.763224 5.484118 6.662849 7.136810 2.158876 9.086637 7.561080 10.083217 8.732113 1.091171 9.916655 4.556211 5.889063 6.049416 7.113929 4.953034 6.653184 7.651590 7.981566 7.192505 3.076336 2.515808 9.430069 6.653373 11.099394 8.841021 0.000000 13.177282 5.515157 4.359927 5.529662 3.392280 4.272388 8.434245 8.924964 6.320003 7.575384 6.704215 9.438952 7.086936 7.976142 8.447675 2.145971 10.748720 9.288240 11.791878 10.476871 1.094060 11.660375 5.716794 6.723635 7.431887 8.243058 6.657820 8.045482 8.817220 9.369890 8.339345 2.509700 2.516690 11.028292 8.376773 12.798526 10.579124 1.776966 0.000000 12.514396 5.436812 3.806853 4.513733 2.691220 3.918650 7.531246 7.962813 6.441481 7.457971 5.723710 8.606207 6.186557 6.980292 8.469498 2.156512 9.828523 8.634840 10.932075 9.870464 1.092043 10.941497 5.924040 7.075733 7.076532 8.088523 5.839015 8.110013 9.026628 9.259944 7.327223 2.514017 3.078016 10.008595 7.846676 11.884594 10.106312 1.776246 1.774259 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7597,.2565,-1.1628;3.2379,1.3336,1.0693;2.9875,-.3347,-.1997;2.2255,-1.5075,.6424;4.418,-1.0412,-.2338;2.3425,.0137,-1.4901;-1.2698,-1.0057,.7495;-1.0335,-1.1907,2.0725;2.0063,2.5093,.3279;.6026,2.3893,.9154;.8825,-1.3443,.9035;-2.5768,-.7028,.2903;-.1306,-1.1026,.0021;.2744,-1.3938,2.1734;-.3719,3.3596,.2398;5.4798,-.5061,-1.0811;-3.6834,-1.1215,1.0313;-2.7553,.022,-.8894;-4.9663,-.8224,.5879;-4.0395,.3097,-1.3413;5.3997,-1.0851,-2.481;-5.1367,-.1138,-.5986;2.008,2.3385,-.7492;2.4338,3.4961,.5219;.2462,1.3654,.7902;.6378,2.5758,1.993;-.1001,-.9917,-1.0669;-.4399,3.1629,-.8347;-.0576,4.4,.3687;-1.3748,3.2582,.6621;.7382,-1.5613,3.1327;6.3996,-.7946,-.5725;5.4192,.5863,-1.0874;-3.529,-1.672,1.9491;-1.9015,.3834,-1.4483;-5.8297,-1.1436,1.1559;-4.1851,.872,-2.2544;4.4691,-.7888,-2.9677;6.2414,-.7186,-3.0761;5.4488,-2.1755,-2.4459; 0.4637323 0.0943724 0.0918311 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= 616 RedAO= T EigKep= 1.22D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.74D-07 NBFU= 615 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= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65943491933 -2079.65943491941 -0.000000000075 -2079.65943491955 -0.000000000146 -2079.65943492 3 2.073878109509e+03 -9.455885013831e+03 3.026168005379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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. PT1262.700S 2024-02-14T14:09:06.000 -101.56159 -88.86462 -77.19823 -19.18238 -19.16955 -19.10320 -14.41754 -14.34887 -10.25035 -10.24918 -10.24745 -10.24496 -10.22290 -10.21426 -10.20863 -10.20547 -10.20451 -10.20297 -10.19994 -10.17927 -10.17397 -10.16976 -9.47612 -7.95136 -7.24073 -7.23095 -7.23063 -6.68038 -5.91494 -5.91135 -5.90553 -4.84282 -4.84208 -4.84053 -1.11118 -1.07773 -1.06225 -0.99055 -0.91320 -0.88072 -0.83473 -0.82278 -0.80851 -0.78359 -0.77847 -0.75701 -0.74195 -0.68927 -0.66346 -0.65187 -0.64848 -0.62205 -0.60399 -0.59767 -0.58121 -0.56231 -0.53913 -0.50965 -0.50716 -0.49774 -0.49477 -0.48564 -0.47821 -0.47002 -0.46527 -0.45685 -0.45457 -0.44614 -0.43865 -0.43680 -0.42322 -0.41773 -0.41029 -0.40711 -0.40089 -0.39369 -0.39218 -0.38417 -0.36861 -0.36597 -0.36145 -0.35256 -0.35020 -0.34205 -0.32897 -0.32529 -0.31945 -0.31049 -0.30499 -0.29650 -0.28467 -0.26924 -0.26163 -0.23953 -0.05242 -0.04091 -0.01996 -0.00524 -0.00069 0.00130 0.00608 0.00887 0.01473 0.01507 0.01990 0.02341 0.03070 0.03250 0.03580 0.03798 0.03922 0.04357 0.05017 0.05049 0.05485 0.05642 0.06140 0.06439 0.06852 0.06984 0.07401 0.07755 0.07969 0.08308 0.08633 0.08826 0.09172 0.09258 0.09590 0.09762 0.10319 0.10345 0.11071 0.11542 0.11753 0.11963 0.12223 0.12486 0.12841 0.13048 0.13444 0.13736 0.14027 0.14271 0.14743 0.14804 0.15065 0.15352 0.15622 0.15863 0.16125 0.16435 0.16552 0.16948 0.17197 0.17517 0.17747 0.17974 0.18357 0.18775 0.19012 0.19223 0.19332 0.19372 0.19690 0.20193 0.20687 0.20765 0.20961 0.21357 0.21635 0.22078 0.22119 0.22331 0.22590 0.22864 0.23105 0.23423 0.23757 0.24053 0.24369 0.24652 0.25024 0.25342 0.25445 0.25615 0.26009 0.26506 0.26742 0.27158 0.27470 0.27701 0.28011 0.28217 0.28613 0.29217 0.29545 0.30325 0.30600 0.30831 0.31342 0.31736 0.31774 0.32443 0.32665 0.33195 0.33344 0.34517 0.34772 0.34868 0.35040 0.35737 0.35873 0.36536 0.37255 0.37916 0.38667 0.38939 0.39331 0.40117 0.40298 0.40880 0.41415 0.42091 0.42364 0.43303 0.43662 0.43998 0.44734 0.45227 0.45788 0.46180 0.46277 0.46691 0.47020 0.48113 0.49185 0.49404 0.50554 0.50866 0.51699 0.52592 0.52673 0.53012 0.54060 0.54242 0.55193 0.55866 0.56114 0.56888 0.58070 0.58566 0.58714 0.59891 0.60661 0.61217 0.61882 0.62015 0.62295 0.63620 0.63937 0.64455 0.64916 0.65359 0.66494 0.66638 0.67024 0.67187 0.67348 0.67870 0.68689 0.69199 0.69476 0.69864 0.70780 0.71436 0.71568 0.72328 0.72788 0.73277 0.74222 0.74690 0.75489 0.76007 0.76416 0.76691 0.77690 0.78842 0.78963 0.79764 0.80832 0.81527 0.82137 0.83346 0.83741 0.84646 0.84867 0.85257 0.85743 0.86156 0.86402 0.86962 0.87231 0.87859 0.88249 0.88907 0.90347 0.91753 0.91800 0.92919 0.93379 0.93888 0.94467 0.95528 0.95688 0.96913 0.97316 0.97680 0.97884 0.99021 1.00143 1.01600 1.02101 1.03017 1.04216 1.04733 1.05384 1.06044 1.06508 1.06739 1.07411 1.08109 1.08751 1.09729 1.11433 1.12228 1.13127 1.14376 1.14928 1.17228 1.17656 1.18892 1.19487 1.20288 1.21151 1.22391 1.22960 1.23939 1.25138 1.27280 1.27966 1.28589 1.28967 1.29186 1.30437 1.32200 1.33583 1.35700 1.36167 1.37913 1.40563 1.41899 1.43391 1.44004 1.45779 1.46297 1.47579 1.49153 1.49868 1.50254 1.50773 1.52415 1.53448 1.54895 1.55213 1.56086 1.56338 1.56708 1.58137 1.58425 1.59028 1.59443 1.60758 1.61074 1.61730 1.62172 1.62839 1.63370 1.64069 1.64518 1.66045 1.66525 1.67581 1.68683 1.69061 1.69248 1.70823 1.71166 1.72249 1.72471 1.73842 1.74667 1.75601 1.76063 1.76624 1.77713 1.79261 1.79424 1.79605 1.81325 1.82358 1.83901 1.84450 1.85777 1.87715 1.87794 1.88931 1.89749 1.90931 1.91431 1.91841 1.93216 1.93967 1.95407 1.96463 1.97113 1.97321 1.99652 2.00320 2.01371 2.02578 2.04647 2.05055 2.05364 2.05809 2.07447 2.07723 2.08848 2.09867 2.10077 2.10678 2.13591 2.15368 2.16619 2.17580 2.20038 2.22291 2.22665 2.25838 2.27179 2.27992 2.29305 2.30760 2.31284 2.32203 2.33345 2.34460 2.35668 2.36978 2.39343 2.40409 2.42248 2.44364 2.45893 2.47692 2.47785 2.48459 2.50804 2.52413 2.52855 2.53997 2.55755 2.56239 2.56866 2.57383 2.57794 2.60636 2.60883 2.61539 2.61678 2.62511 2.63032 2.64127 2.66270 2.66437 2.67357 2.68732 2.69249 2.70724 2.71829 2.73123 2.73514 2.74593 2.74950 2.76504 2.76677 2.77380 2.77761 2.79041 2.80594 2.81547 2.82586 2.82959 2.83656 2.85516 2.85747 2.86029 2.87370 2.88372 2.88944 2.89390 2.90097 2.90134 2.92323 2.92985 2.93753 2.94813 2.97762 2.99954 3.01581 3.04152 3.06088 3.06731 3.07337 3.08916 3.09613 3.12833 3.17296 3.17812 3.20584 3.21405 3.22143 3.25116 3.28861 3.33035 3.34382 3.35744 3.37292 3.40155 3.43529 3.48497 3.54348 3.58378 3.59442 3.60991 3.70468 3.73132 3.74223 3.76624 3.79793 3.80564 3.80624 3.81437 3.81544 3.84236 3.88150 3.92609 3.97160 3.97804 4.01694 4.12298 4.13722 4.14246 4.17657 4.20658 4.21600 4.24061 4.24370 4.59410 4.83071 5.04639 5.06673 5.08011 5.09862 5.11295 5.15020 5.19704 5.26844 5.44453 5.44875 5.69117 7.28744 7.94372 9.77383 13.96272 14.01296 14.08129 17.36177 17.46139 17.48006 23.56329 23.76957 23.83053 23.83714 23.89900 23.90880 23.94476 23.96122 23.99564 24.00573 24.02378 24.08477 24.12764 24.16259 25.82616 26.11212 26.59907 35.53800 35.56969 49.89610 49.93398 49.95435 163.40194 189.13150 215.76440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.388171 0.103381 0.082274 -0.111287 -0.075846 -0.253585 0.478785 -0.084686 -0.619772 0.017334 0.051821 -0.778880 -0.033650 -0.372630 -0.665739 -0.193489 -0.055162 0.431277 -0.683781 -0.899897 -0.419155 0.742428 0.243790 0.190532 0.202924 0.152649 0.164597 0.148428 0.139961 0.155874 0.138782 0.171784 0.177689 0.155435 0.134750 0.153410 0.152274 0.172983 0.141334 0.154890 -0.00000 2.0265 1.6130 -0.7611 2.6996 -147.4645 -150.6702 -153.5976 4.0291 -6.6355 -0.4584 3.1129 -0.0928 -3.0202 4.0291 -6.6355 -0.4584 204.5739 19.3155 -7.3993 14.2272 -18.2144 -17.4902 11.9506 -5.5435 1.0769 15.1343 -11971.7234 -1853.5169 -1426.1669 -5.0397 -460.8646 12.2308 22.4631 37.0855 -26.7730 -2384.2553 -2229.8343 -540.5918 -39.4695 -10.2029 -39.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-02-14T00:00:00.000 0 Wavefunction Pyraclofos CONF273 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6594349 RMSD=7.671e-10 Dipole=0.9194541,-0.1359689,0.5139949 Quadrupole=2.9899313,-0.678151,-2.3117803,1.0336395,5.4758739,0.4511453 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.3606935305 -1.5842186992 1.6996459502 0 3.6709706078 -0.7902159136 -0.4979457922 0 2.8617239677 1.1434131097 -0.2476902032 0 1.864524215 1.4465727031 -1.5042055366 0 4.0260567924 2.1360743921 -0.7012624117 0 2.2459973298 1.3426290689 1.0879253423 0 -1.3260205853 0.0011372856 -1.0439825578 0 -1.0520169171 -0.4623507471 -2.2892284229 0 2.7710578597 -1.7086033362 0.8420822474 0 1.4399300128 -2.3083111192 0.3967629817 0 0.6469624527 0.8021300812 -1.5304699396 0 -2.5242127484 -0.3762529561 -0.3862084789 0 -0.3213113705 0.7843914598 -0.5509840223 0 0.148131586 0.0184484736 -2.5897156763 0 0.7324424425 -3.021793561 1.5535779059 0 5.1284269861 2.4367030708 0.2076013519 0 -3.6445174003 -0.7291702746 -1.1407277657 0 -2.5788064088 -0.407630738 1.0084673264 0 -4.8195669923 -1.1048397614 -0.5004432949 0 -3.7590357399 -0.7699846681 1.6502609998 0 4.7811586751 3.602793485 1.1137389002 0 -4.8714965505 -1.1172469502 0.8909988142 0 2.6423392773 -1.0161658282 1.6746723722 0 3.4744942844 -2.4876763272 1.1460797347 0 0.7991867707 -1.5145602244 0.0089523819 0 1.6084349528 -3.0033237026 -0.4313285548 0 -0.3419955282 1.2524534692 0.4167418774 0 0.5299695027 -2.3293177907 2.3766437295 0 1.3380136845 -3.8426400174 1.9502472987 0 -0.2228105546 -3.4388719477 1.2252016106 0 0.6168615056 -0.2081724672 -3.5344144068 0 5.9644435545 2.6680819946 -0.4523648703 0 5.3800444744 1.5376001075 0.7780736476 0 -3.5834176181 -0.7113086423 -2.2201948661 0 -1.7025051648 -0.1729768215 1.5992864778 0 -5.6928781659 -1.3794109095 -1.0777018099 0 -3.8080068177 -0.7973988408 2.7309537021 0 3.9387740653 3.3508749415 1.7599423308 0 5.6445300161 3.8484428996 1.7392088587 0 4.5213509759 4.4821836768 0.5206706862 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3607,-1.5842,1.6996;3.671,-.7902,-.4979;2.8617,1.1434,-.2477;1.8645,1.4466,-1.5042;4.0261,2.1361,-.7013;2.246,1.3426,1.0879;-1.326,.0011,-1.044;-1.052,-.4624,-2.2892;2.7711,-1.7086,.8421;1.4399,-2.3083,.3968;.647,.8021,-1.5305;-2.5242,-.3763,-.3862;-.3213,.7844,-.551;.1481,.0184,-2.5897;.7324,-3.0218,1.5536;5.1284,2.4367,.2076;-3.6445,-.7292,-1.1407;-2.5788,-.4076,1.0085;-4.8196,-1.1048,-.5004;-3.759,-.77,1.6503;4.7812,3.6028,1.1137;-4.8715,-1.1172,.891;2.6423,-1.0162,1.6747;3.4745,-2.4877,1.1461;.7992,-1.5146,.009;1.6084,-3.0033,-.4313;-.342,1.2525,.4167;.53,-2.3293,2.3766;1.338,-3.8426,1.9502;-.2228,-3.4389,1.2252;.6169,-.2082,-3.5344;5.9644,2.6681,-.4524;5.38,1.5376,.7781;-3.5834,-.7113,-2.2202;-1.7025,-.173,1.5993;-5.6929,-1.3794,-1.0777;-3.808,-.7974,2.731;3.9388,3.3509,1.7599;5.6445,3.8484,1.7392;4.5214,4.4822,.5207; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF273/ #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 Pyraclofos CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2276.2240148633 40 40 40 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 -0.0445508410 0.000000 10.300201 0.000000 9.812496 2.111026 0.000000 9.332983 3.046150 1.632527 0.000000 11.291126 2.954759 1.595862 2.406731 0.000000 9.111299 3.015719 1.484141 2.622111 2.645630 0.000000 5.948847 5.088646 4.413171 3.532798 5.772361 4.370806 0.000000 6.734371 5.061897 4.697204 3.573019 5.921172 5.053713 1.356664 0.000000 9.172773 1.857136 3.054476 4.035097 4.328797 3.105825 4.823537 5.096484 0.000000 7.941759 2.843002 3.788300 4.230025 5.257972 3.802212 3.880694 4.102672 1.526388 0.000000 8.076853 3.570196 2.582086 1.377844 3.726295 3.115292 2.184244 2.249702 4.055190 3.744044 0.000000 4.530845 6.210004 5.597936 4.881969 7.022612 5.280391 1.418011 2.407542 5.596762 4.478875 3.571313 0.000000 6.866570 4.291913 3.217545 2.474872 4.555133 3.096567 1.366007 2.260485 4.209323 3.683070 1.377411 2.495400 0.000000 7.958139 4.176103 3.756889 2.482715 4.805091 4.436163 2.136051 1.327335 4.651848 4.000201 1.408897 3.486066 2.227885 0.000000 7.238821 4.221805 5.012719 5.531541 6.521948 4.642829 4.485833 4.949970 2.527182 1.532259 4.913354 4.622495 4.475111 5.172173 0.000000 12.263519 3.610399 2.649119 3.816242 1.460011 3.206301 7.011301 7.268876 4.810751 6.012982 5.077031 8.174853 5.745018 6.202925 7.136632 0.000000 4.021995 7.343927 6.829001 5.934266 8.200028 6.630039 2.432722 2.848035 6.786047 5.541585 4.573137 1.396042 3.698968 4.128279 5.627893 9.423656 0.000000 4.020542 6.440137 5.795088 5.430910 7.281334 5.133075 2.439081 3.634402 5.508290 4.487428 4.279639 1.396097 2.991503 4.534827 4.253864 8.254276 2.420365 0.000000 2.728602 8.496365 8.007544 7.224564 9.422787 7.644293 3.704522 4.219832 7.732043 6.436973 5.880513 2.410921 4.879145 5.504985 6.222421 10.583309 1.389904 2.789968 0.000000 2.726543 7.734352 7.148270 6.818226 8.636116 6.390601 3.711218 4.789798 6.646524 5.564796 5.656979 2.413922 4.368010 5.819363 5.025273 9.557777 2.793635 1.391453 2.421236 0.000000 12.304034 4.809218 3.403861 4.473218 2.452687 3.396476 7.411162 7.882355 5.685529 6.827812 5.650410 8.452876 6.062169 6.930227 7.776292 1.517052 9.738611 8.382343 10.813941 9.609577 0.000000 1.757749 8.660823 8.136946 7.595008 9.606553 7.533159 4.191102 5.013099 7.665555 6.441817 6.324627 2.773098 5.138067 6.213038 5.955707 10.634663 2.404994 2.402870 1.392466 1.390913 10.747193 0.000000 9.020970 2.414416 2.899550 4.095771 4.182865 2.462777 4.916693 5.446787 1.090525 2.179101 4.190545 5.599105 4.120531 5.047426 2.772167 4.500581 6.894448 5.298538 7.772968 6.406154 5.120935 7.555269 0.000000 9.892097 2.371243 3.937371 5.009424 5.009587 4.022913 5.833996 6.032627 1.092791 2.175569 5.097223 6.541445 5.290992 5.594776 2.823151 5.278802 7.681286 6.402185 8.568239 7.451753 6.229144 8.461602 1.771224 0.000000 7.357118 3.004790 3.374129 3.491833 4.923843 3.379493 2.814697 3.133007 2.149426 1.091325 2.785686 3.535093 2.618057 3.086594 2.159184 5.864662 4.656727 3.692582 5.656655 4.901600 6.577535 5.752609 2.533818 3.065499 0.000000 8.370300 3.025944 4.335883 4.584564 5.686051 4.647787 4.244191 4.121449 2.156286 1.094154 4.076030 4.897174 4.252649 3.990267 2.169691 6.510950 5.767888 5.132604 6.702852 6.174995 7.489606 6.877161 3.074572 2.497256 1.750756 0.000000 6.776229 4.594894 3.273710 2.931970 4.594627 2.675131 2.160512 3.281304 4.317392 3.981796 2.229902 2.838923 1.075176 3.286606 4.551483 5.601045 4.154419 2.847691 5.142636 4.157883 5.679490 5.133885 3.954147 5.393153 3.020754 4.757630 0.000000 6.963816 4.527470 4.938023 5.576681 6.452586 4.253086 4.536122 5.268644 2.786152 2.179082 5.008512 4.558053 4.357851 5.506590 1.094511 6.968896 5.688472 3.902470 6.196331 4.621116 7.406584 5.731674 2.584422 3.195245 2.518386 3.082544 4.175000 0.000000 8.027039 4.555615 5.658034 6.339261 7.071146 5.334327 5.553118 5.925517 2.799242 2.185833 5.845240 5.691367 5.515337 6.077424 1.094464 7.538846 6.638783 5.294121 7.170581 5.959120 8.245573 6.863512 3.125086 2.654649 3.078785 2.539583 5.579789 1.767737 0.000000 6.429498 5.014593 5.716739 5.972788 7.269399 5.382993 4.266138 4.679581 3.479060 2.174669 5.131893 4.156047 4.582629 5.161807 1.092837 8.012093 4.964694 3.845272 5.436518 4.450677 8.639281 5.206910 3.778970 3.818520 2.495339 2.507440 4.761969 1.767373 1.767736 0.000000 8.830355 4.345860 4.203421 2.901136 5.014465 5.140534 3.165573 2.097677 5.103487 4.532348 2.244418 4.450371 3.281190 1.078666 5.815281 6.430573 4.915336 5.557864 6.289972 6.807714 7.312329 7.108641 5.647123 5.938790 3.780918 4.292462 4.320240 6.280718 6.618982 5.813468 0.000000 13.214470 4.149930 3.463145 4.405428 2.025420 4.237471 7.785465 7.899645 5.570339 6.779139 5.737569 9.018295 6.562677 6.739311 7.985758 1.089961 10.215052 9.196802 11.425066 10.525559 2.174058 11.556424 5.397624 5.944469 6.662371 7.151230 6.521543 7.906377 8.340617 8.853882 6.809442 0.000000 12.183595 3.157196 2.747638 4.192370 2.092819 3.155356 7.117016 7.401321 4.165182 5.519142 5.317175 8.215575 5.902472 6.404900 6.556652 1.094137 9.500672 8.196360 10.613631 9.466174 2.176318 10.590329 3.849758 4.468714 5.558011 6.025586 5.740524 6.405600 6.830738 7.507142 6.658317 1.770167 0.000000 4.882662 7.456441 6.990752 5.903318 8.265522 7.010307 2.643274 2.544550 7.124008 5.884973 4.545584 2.144221 3.957868 3.820151 6.181129 9.576033 1.081342 3.394956 2.154177 3.874882 9.984625 3.391675 7.350032 8.018816 4.982121 5.950522 4.616992 6.377212 7.170656 5.532092 4.429748 10.281399 9.715496 0.000000 4.868305 5.801173 5.096704 4.997830 6.590953 4.260191 2.675617 3.953153 4.790018 3.985049 4.033139 2.158406 2.729087 4.583584 3.747908 7.443712 3.404180 1.082605 3.872119 2.142040 7.518650 3.381690 4.426548 5.688985 3.253839 4.805891 2.298097 3.199693 4.778531 3.604928 5.633435 8.429887 7.332324 4.291395 0.000000 2.863841 9.400262 8.957387 8.079754 10.342052 8.667479 4.580010 4.883276 8.685168 7.342605 6.719948 3.394839 5.814912 6.193351 7.134830 11.546228 2.150016 3.872196 1.082261 3.398960 11.803822 2.149228 8.785406 9.498114 6.583767 7.507600 6.147521 7.180436 8.041730 6.282228 6.871685 12.355824 11.600107 2.490276 4.954274 0.000000 2.863371 8.146223 7.558067 7.426277 9.042009 6.627988 4.587816 5.736721 6.905231 5.939036 6.369064 3.397380 5.042839 6.680281 5.191322 9.832933 3.875732 2.151700 3.399956 1.082149 9.785236 2.149127 6.539920 7.642230 5.399060 6.648607 4.644427 4.614147 6.030300 4.700883 7.692950 10.846375 9.679166 4.956987 2.470569 4.289211 0.000000 11.420938 4.724237 3.172304 4.310863 2.746068 2.711116 6.841111 7.472916 5.272983 6.334735 5.306500 7.763224 5.484118 6.662849 7.136810 2.158876 9.086637 7.561080 10.083217 8.732113 1.091171 9.916655 4.556211 5.889063 6.049416 7.113929 4.953034 6.653184 7.651590 7.981566 7.192505 3.076336 2.515808 9.430069 6.653373 11.099394 8.841021 0.000000 13.177282 5.515157 4.359927 5.529662 3.392280 4.272388 8.434245 8.924964 6.320003 7.575384 6.704215 9.438952 7.086936 7.976142 8.447675 2.145971 10.748720 9.288240 11.791878 10.476871 1.094060 11.660375 5.716794 6.723635 7.431887 8.243058 6.657820 8.045482 8.817220 9.369890 8.339345 2.509700 2.516690 11.028292 8.376773 12.798526 10.579124 1.776966 0.000000 12.514396 5.436812 3.806853 4.513733 2.691220 3.918650 7.531246 7.962813 6.441481 7.457971 5.723710 8.606207 6.186557 6.980292 8.469498 2.156512 9.828523 8.634840 10.932075 9.870464 1.092043 10.941497 5.924040 7.075733 7.076532 8.088523 5.839015 8.110013 9.026628 9.259944 7.327223 2.514017 3.078016 10.008595 7.846676 11.884594 10.106312 1.776246 1.774259 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7597,.2565,-1.1628;3.2379,1.3336,1.0693;2.9875,-.3347,-.1997;2.2255,-1.5075,.6424;4.418,-1.0412,-.2338;2.3425,.0137,-1.4901;-1.2698,-1.0057,.7495;-1.0335,-1.1907,2.0725;2.0063,2.5093,.3279;.6026,2.3893,.9154;.8825,-1.3443,.9035;-2.5768,-.7028,.2903;-.1306,-1.1026,.0021;.2744,-1.3938,2.1734;-.3719,3.3596,.2398;5.4798,-.5061,-1.0811;-3.6834,-1.1215,1.0313;-2.7553,.022,-.8894;-4.9663,-.8224,.5879;-4.0395,.3097,-1.3413;5.3997,-1.0851,-2.481;-5.1367,-.1138,-.5986;2.008,2.3385,-.7492;2.4338,3.4961,.5219;.2462,1.3654,.7902;.6378,2.5758,1.993;-.1001,-.9917,-1.0669;-.4399,3.1629,-.8347;-.0576,4.4,.3687;-1.3748,3.2582,.6621;.7382,-1.5613,3.1327;6.3996,-.7946,-.5725;5.4192,.5863,-1.0874;-3.529,-1.672,1.9491;-1.9015,.3834,-1.4483;-5.8297,-1.1436,1.1559;-4.1851,.872,-2.2544;4.4691,-.7888,-2.9677;6.2414,-.7186,-3.0761;5.4488,-2.1755,-2.4459; 0.4637323 0.0943724 0.0918311 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= 616 RedAO= T EigKep= 1.22D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.74D-07 NBFU= 615 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= 624 624 624 624 624 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65943491933 -2079.65943491948 -0.000000000146 -2079.65943491931 0.000000000168 -2079.65943492 3 2.073878109509e+03 -9.455885013830e+03 3.026168005379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6185 268.45 0.3697 0.000 91 95 -0.11422 94 95 0.63032 94 96 -0.26324 -2079.48970842 2 Singlet-A 4.6825 264.78 0.1191 0.000 91 95 0.23329 94 95 0.28944 94 96 0.59414 3 Singlet-A 5.1429 241.08 0.0286 0.000 93 95 0.68125 93 97 0.10708 4 Singlet-A 5.3274 232.73 0.0092 0.000 92 95 0.58487 92 97 0.13183 93 97 -0.23909 94 97 -0.23467 5 Singlet-A 5.3532 231.61 0.0164 0.000 91 95 -0.19133 92 95 -0.11990 92 96 0.30174 93 96 0.55305 94 96 0.12207 94 97 -0.15979 6 Singlet-A 5.4023 229.50 0.0130 0.000 92 95 0.29224 93 96 0.17091 93 97 0.15062 94 97 0.57582 7 Singlet-A 5.5182 224.68 0.0043 0.000 92 95 0.20620 92 97 -0.34077 93 95 -0.10739 93 97 0.46398 94 97 -0.23951 8 Singlet-A 5.6689 218.71 0.0025 0.000 92 97 0.11605 94 98 0.57156 94 99 -0.31993 94 102 -0.11030 9 Singlet-A 5.7269 216.49 0.0038 0.000 91 95 -0.13445 92 96 0.57604 93 96 -0.37083 10 Singlet-A 5.8426 212.21 0.0535 0.000 88 95 0.15433 90 95 -0.16924 90 96 0.24648 91 95 0.49166 92 96 0.22441 94 96 -0.17819 94 100 -0.14396 PT29377.800S 2024-02-14T14:29:38.000 -101.56159 -88.86462 -77.19823 -19.18238 -19.16955 -19.10320 -14.41754 -14.34887 -10.25035 -10.24918 -10.24745 -10.24496 -10.22290 -10.21426 -10.20863 -10.20547 -10.20451 -10.20297 -10.19994 -10.17927 -10.17397 -10.16976 -9.47612 -7.95136 -7.24073 -7.23095 -7.23063 -6.68038 -5.91494 -5.91135 -5.90553 -4.84282 -4.84208 -4.84053 -1.11118 -1.07773 -1.06225 -0.99055 -0.91320 -0.88072 -0.83473 -0.82278 -0.80851 -0.78359 -0.77847 -0.75701 -0.74195 -0.68927 -0.66346 -0.65187 -0.64848 -0.62205 -0.60399 -0.59767 -0.58121 -0.56231 -0.53913 -0.50965 -0.50716 -0.49774 -0.49477 -0.48564 -0.47821 -0.47002 -0.46527 -0.45685 -0.45457 -0.44614 -0.43865 -0.43680 -0.42322 -0.41773 -0.41029 -0.40711 -0.40089 -0.39369 -0.39218 -0.38417 -0.36861 -0.36597 -0.36145 -0.35256 -0.35020 -0.34205 -0.32897 -0.32529 -0.31945 -0.31049 -0.30499 -0.29650 -0.28467 -0.26924 -0.26163 -0.23953 -0.05242 -0.04091 -0.01996 -0.00524 -0.00069 0.00130 0.00608 0.00887 0.01473 0.01507 0.01990 0.02341 0.03070 0.03250 0.03580 0.03798 0.03922 0.04357 0.05017 0.05049 0.05485 0.05642 0.06140 0.06439 0.06852 0.06984 0.07401 0.07755 0.07969 0.08308 0.08633 0.08826 0.09172 0.09258 0.09590 0.09762 0.10319 0.10345 0.11071 0.11542 0.11753 0.11963 0.12223 0.12486 0.12841 0.13048 0.13444 0.13736 0.14027 0.14271 0.14743 0.14804 0.15065 0.15352 0.15622 0.15863 0.16125 0.16435 0.16552 0.16948 0.17197 0.17517 0.17747 0.17974 0.18357 0.18775 0.19012 0.19223 0.19332 0.19372 0.19690 0.20193 0.20687 0.20765 0.20961 0.21357 0.21635 0.22078 0.22119 0.22331 0.22590 0.22864 0.23105 0.23423 0.23757 0.24053 0.24369 0.24652 0.25024 0.25342 0.25445 0.25615 0.26009 0.26506 0.26742 0.27158 0.27470 0.27701 0.28011 0.28217 0.28613 0.29217 0.29545 0.30325 0.30600 0.30831 0.31342 0.31736 0.31774 0.32443 0.32665 0.33195 0.33344 0.34517 0.34772 0.34868 0.35040 0.35737 0.35873 0.36536 0.37255 0.37916 0.38667 0.38939 0.39331 0.40117 0.40298 0.40880 0.41415 0.42091 0.42364 0.43303 0.43662 0.43998 0.44734 0.45227 0.45788 0.46180 0.46277 0.46691 0.47020 0.48113 0.49185 0.49404 0.50554 0.50866 0.51699 0.52592 0.52673 0.53012 0.54060 0.54242 0.55193 0.55866 0.56114 0.56888 0.58070 0.58566 0.58714 0.59891 0.60661 0.61217 0.61882 0.62015 0.62295 0.63620 0.63937 0.64455 0.64916 0.65359 0.66494 0.66638 0.67024 0.67187 0.67348 0.67870 0.68689 0.69199 0.69476 0.69864 0.70780 0.71436 0.71568 0.72328 0.72788 0.73277 0.74222 0.74690 0.75489 0.76007 0.76416 0.76691 0.77690 0.78842 0.78963 0.79764 0.80832 0.81527 0.82137 0.83346 0.83741 0.84646 0.84867 0.85257 0.85743 0.86156 0.86402 0.86962 0.87231 0.87859 0.88249 0.88907 0.90347 0.91753 0.91800 0.92919 0.93379 0.93888 0.94467 0.95528 0.95688 0.96913 0.97316 0.97680 0.97884 0.99021 1.00143 1.01600 1.02101 1.03017 1.04216 1.04733 1.05384 1.06044 1.06508 1.06739 1.07411 1.08109 1.08751 1.09729 1.11433 1.12228 1.13127 1.14376 1.14928 1.17228 1.17656 1.18892 1.19487 1.20288 1.21151 1.22391 1.22960 1.23939 1.25138 1.27280 1.27966 1.28589 1.28967 1.29186 1.30437 1.32200 1.33583 1.35700 1.36167 1.37913 1.40563 1.41899 1.43391 1.44004 1.45779 1.46297 1.47579 1.49153 1.49868 1.50254 1.50773 1.52415 1.53448 1.54895 1.55213 1.56086 1.56338 1.56708 1.58137 1.58425 1.59028 1.59443 1.60758 1.61074 1.61730 1.62172 1.62839 1.63370 1.64069 1.64518 1.66045 1.66525 1.67581 1.68683 1.69061 1.69248 1.70823 1.71166 1.72249 1.72471 1.73842 1.74667 1.75601 1.76063 1.76624 1.77713 1.79261 1.79424 1.79605 1.81325 1.82358 1.83901 1.84450 1.85777 1.87715 1.87794 1.88931 1.89749 1.90931 1.91431 1.91841 1.93216 1.93967 1.95407 1.96463 1.97113 1.97321 1.99652 2.00320 2.01371 2.02578 2.04647 2.05055 2.05364 2.05809 2.07447 2.07723 2.08848 2.09867 2.10077 2.10678 2.13591 2.15368 2.16619 2.17580 2.20038 2.22291 2.22665 2.25838 2.27179 2.27992 2.29305 2.30760 2.31284 2.32203 2.33345 2.34460 2.35668 2.36978 2.39343 2.40409 2.42248 2.44364 2.45893 2.47692 2.47785 2.48459 2.50804 2.52413 2.52855 2.53997 2.55755 2.56239 2.56866 2.57383 2.57794 2.60636 2.60883 2.61539 2.61678 2.62511 2.63032 2.64127 2.66270 2.66437 2.67357 2.68732 2.69249 2.70724 2.71829 2.73123 2.73514 2.74593 2.74950 2.76504 2.76677 2.77380 2.77761 2.79041 2.80594 2.81547 2.82586 2.82959 2.83656 2.85516 2.85747 2.86029 2.87370 2.88372 2.88944 2.89390 2.90097 2.90134 2.92323 2.92985 2.93753 2.94813 2.97762 2.99954 3.01581 3.04152 3.06088 3.06731 3.07337 3.08916 3.09613 3.12833 3.17296 3.17812 3.20584 3.21405 3.22143 3.25116 3.28861 3.33035 3.34382 3.35744 3.37292 3.40155 3.43529 3.48497 3.54348 3.58378 3.59442 3.60991 3.70468 3.73132 3.74223 3.76624 3.79793 3.80564 3.80624 3.81437 3.81544 3.84236 3.88150 3.92609 3.97160 3.97804 4.01694 4.12298 4.13722 4.14246 4.17657 4.20658 4.21600 4.24061 4.24370 4.59410 4.83071 5.04639 5.06673 5.08011 5.09862 5.11295 5.15020 5.19704 5.26844 5.44453 5.44875 5.69117 7.28744 7.94372 9.77383 13.96272 14.01296 14.08129 17.36177 17.46139 17.48006 23.56329 23.76957 23.83053 23.83714 23.89900 23.90880 23.94476 23.96122 23.99564 24.00573 24.02378 24.08477 24.12764 24.16259 25.82616 26.11212 26.59907 35.53800 35.56969 49.89610 49.93398 49.95435 163.40194 189.13150 215.76440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.388171 0.103381 0.082274 -0.111287 -0.075846 -0.253585 0.478785 -0.084686 -0.619772 0.017334 0.051821 -0.778880 -0.033650 -0.372630 -0.665739 -0.193489 -0.055162 0.431277 -0.683781 -0.899897 -0.419155 0.742428 0.243790 0.190532 0.202924 0.152649 0.164597 0.148428 0.139961 0.155874 0.138782 0.171784 0.177689 0.155435 0.134750 0.153410 0.152274 0.172983 0.141334 0.154890 -0.00000 2.0265 1.6130 -0.7611 2.6996 -147.4645 -150.6702 -153.5976 4.0291 -6.6355 -0.4584 3.1129 -0.0928 -3.0202 4.0291 -6.6355 -0.4584 204.5739 19.3155 -7.3993 14.2272 -18.2144 -17.4902 11.9506 -5.5435 1.0769 15.1343 -11971.7234 -1853.5169 -1426.1669 -5.0397 -460.8646 12.2308 22.4631 37.0855 -26.7730 -2384.2553 -2229.8343 -540.5918 -39.4695 -10.2029 -39.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Pyraclofos CONF273 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6594349 RMSD=8.110e-10 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.3606935305 -1.5842186992 1.6996459502 0 3.6709706078 -0.7902159136 -0.4979457922 0 2.8617239677 1.1434131097 -0.2476902032 0 1.864524215 1.4465727031 -1.5042055366 0 4.0260567924 2.1360743921 -0.7012624117 0 2.2459973298 1.3426290689 1.0879253423 0 -1.3260205853 0.0011372856 -1.0439825578 0 -1.0520169171 -0.4623507471 -2.2892284229 0 2.7710578597 -1.7086033362 0.8420822474 0 1.4399300128 -2.3083111192 0.3967629817 0 0.6469624527 0.8021300812 -1.5304699396 0 -2.5242127484 -0.3762529561 -0.3862084789 0 -0.3213113705 0.7843914598 -0.5509840223 0 0.148131586 0.0184484736 -2.5897156763 0 0.7324424425 -3.021793561 1.5535779059 0 5.1284269861 2.4367030708 0.2076013519 0 -3.6445174003 -0.7291702746 -1.1407277657 0 -2.5788064088 -0.407630738 1.0084673264 0 -4.8195669923 -1.1048397614 -0.5004432949 0 -3.7590357399 -0.7699846681 1.6502609998 0 4.7811586751 3.602793485 1.1137389002 0 -4.8714965505 -1.1172469502 0.8909988142 0 2.6423392773 -1.0161658282 1.6746723722 0 3.4744942844 -2.4876763272 1.1460797347 0 0.7991867707 -1.5145602244 0.0089523819 0 1.6084349528 -3.0033237026 -0.4313285548 0 -0.3419955282 1.2524534692 0.4167418774 0 0.5299695027 -2.3293177907 2.3766437295 0 1.3380136845 -3.8426400174 1.9502472987 0 -0.2228105546 -3.4388719477 1.2252016106 0 0.6168615056 -0.2081724672 -3.5344144068 0 5.9644435545 2.6680819946 -0.4523648703 0 5.3800444744 1.5376001075 0.7780736476 0 -3.5834176181 -0.7113086423 -2.2201948661 0 -1.7025051648 -0.1729768215 1.5992864778 0 -5.6928781659 -1.3794109095 -1.0777018099 0 -3.8080068177 -0.7973988408 2.7309537021 0 3.9387740653 3.3508749415 1.7599423308 0 5.6445300161 3.8484428996 1.7392088587 0 4.5213509759 4.4821836768 0.5206706862 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3607,-1.5842,1.6996;3.671,-.7902,-.4979;2.8617,1.1434,-.2477;1.8645,1.4466,-1.5042;4.0261,2.1361,-.7013;2.246,1.3426,1.0879;-1.326,.0011,-1.044;-1.052,-.4624,-2.2892;2.7711,-1.7086,.8421;1.4399,-2.3083,.3968;.647,.8021,-1.5305;-2.5242,-.3763,-.3862;-.3213,.7844,-.551;.1481,.0184,-2.5897;.7324,-3.0218,1.5536;5.1284,2.4367,.2076;-3.6445,-.7292,-1.1407;-2.5788,-.4076,1.0085;-4.8196,-1.1048,-.5004;-3.759,-.77,1.6503;4.7812,3.6028,1.1137;-4.8715,-1.1172,.891;2.6423,-1.0162,1.6747;3.4745,-2.4877,1.1461;.7992,-1.5146,.009;1.6084,-3.0033,-.4313;-.342,1.2525,.4167;.53,-2.3293,2.3766;1.338,-3.8426,1.9502;-.2228,-3.4389,1.2252;.6169,-.2082,-3.5344;5.9644,2.6681,-.4524;5.38,1.5376,.7781;-3.5834,-.7113,-2.2202;-1.7025,-.173,1.5993;-5.6929,-1.3794,-1.0777;-3.808,-.7974,2.731;3.9388,3.3509,1.7599;5.6445,3.8484,1.7392;4.5214,4.4822,.5207; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF273/ #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 Pyraclofos CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1044 A 1044 1519 1176 94 94 2276.2240148633 40 40 40 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 -0.0445508410 0.000000 10.300201 0.000000 9.812496 2.111026 0.000000 9.332983 3.046150 1.632527 0.000000 11.291126 2.954759 1.595862 2.406731 0.000000 9.111299 3.015719 1.484141 2.622111 2.645630 0.000000 5.948847 5.088646 4.413171 3.532798 5.772361 4.370806 0.000000 6.734371 5.061897 4.697204 3.573019 5.921172 5.053713 1.356664 0.000000 9.172773 1.857136 3.054476 4.035097 4.328797 3.105825 4.823537 5.096484 0.000000 7.941759 2.843002 3.788300 4.230025 5.257972 3.802212 3.880694 4.102672 1.526388 0.000000 8.076853 3.570196 2.582086 1.377844 3.726295 3.115292 2.184244 2.249702 4.055190 3.744044 0.000000 4.530845 6.210004 5.597936 4.881969 7.022612 5.280391 1.418011 2.407542 5.596762 4.478875 3.571313 0.000000 6.866570 4.291913 3.217545 2.474872 4.555133 3.096567 1.366007 2.260485 4.209323 3.683070 1.377411 2.495400 0.000000 7.958139 4.176103 3.756889 2.482715 4.805091 4.436163 2.136051 1.327335 4.651848 4.000201 1.408897 3.486066 2.227885 0.000000 7.238821 4.221805 5.012719 5.531541 6.521948 4.642829 4.485833 4.949970 2.527182 1.532259 4.913354 4.622495 4.475111 5.172173 0.000000 12.263519 3.610399 2.649119 3.816242 1.460011 3.206301 7.011301 7.268876 4.810751 6.012982 5.077031 8.174853 5.745018 6.202925 7.136632 0.000000 4.021995 7.343927 6.829001 5.934266 8.200028 6.630039 2.432722 2.848035 6.786047 5.541585 4.573137 1.396042 3.698968 4.128279 5.627893 9.423656 0.000000 4.020542 6.440137 5.795088 5.430910 7.281334 5.133075 2.439081 3.634402 5.508290 4.487428 4.279639 1.396097 2.991503 4.534827 4.253864 8.254276 2.420365 0.000000 2.728602 8.496365 8.007544 7.224564 9.422787 7.644293 3.704522 4.219832 7.732043 6.436973 5.880513 2.410921 4.879145 5.504985 6.222421 10.583309 1.389904 2.789968 0.000000 2.726543 7.734352 7.148270 6.818226 8.636116 6.390601 3.711218 4.789798 6.646524 5.564796 5.656979 2.413922 4.368010 5.819363 5.025273 9.557777 2.793635 1.391453 2.421236 0.000000 12.304034 4.809218 3.403861 4.473218 2.452687 3.396476 7.411162 7.882355 5.685529 6.827812 5.650410 8.452876 6.062169 6.930227 7.776292 1.517052 9.738611 8.382343 10.813941 9.609577 0.000000 1.757749 8.660823 8.136946 7.595008 9.606553 7.533159 4.191102 5.013099 7.665555 6.441817 6.324627 2.773098 5.138067 6.213038 5.955707 10.634663 2.404994 2.402870 1.392466 1.390913 10.747193 0.000000 9.020970 2.414416 2.899550 4.095771 4.182865 2.462777 4.916693 5.446787 1.090525 2.179101 4.190545 5.599105 4.120531 5.047426 2.772167 4.500581 6.894448 5.298538 7.772968 6.406154 5.120935 7.555269 0.000000 9.892097 2.371243 3.937371 5.009424 5.009587 4.022913 5.833996 6.032627 1.092791 2.175569 5.097223 6.541445 5.290992 5.594776 2.823151 5.278802 7.681286 6.402185 8.568239 7.451753 6.229144 8.461602 1.771224 0.000000 7.357118 3.004790 3.374129 3.491833 4.923843 3.379493 2.814697 3.133007 2.149426 1.091325 2.785686 3.535093 2.618057 3.086594 2.159184 5.864662 4.656727 3.692582 5.656655 4.901600 6.577535 5.752609 2.533818 3.065499 0.000000 8.370300 3.025944 4.335883 4.584564 5.686051 4.647787 4.244191 4.121449 2.156286 1.094154 4.076030 4.897174 4.252649 3.990267 2.169691 6.510950 5.767888 5.132604 6.702852 6.174995 7.489606 6.877161 3.074572 2.497256 1.750756 0.000000 6.776229 4.594894 3.273710 2.931970 4.594627 2.675131 2.160512 3.281304 4.317392 3.981796 2.229902 2.838923 1.075176 3.286606 4.551483 5.601045 4.154419 2.847691 5.142636 4.157883 5.679490 5.133885 3.954147 5.393153 3.020754 4.757630 0.000000 6.963816 4.527470 4.938023 5.576681 6.452586 4.253086 4.536122 5.268644 2.786152 2.179082 5.008512 4.558053 4.357851 5.506590 1.094511 6.968896 5.688472 3.902470 6.196331 4.621116 7.406584 5.731674 2.584422 3.195245 2.518386 3.082544 4.175000 0.000000 8.027039 4.555615 5.658034 6.339261 7.071146 5.334327 5.553118 5.925517 2.799242 2.185833 5.845240 5.691367 5.515337 6.077424 1.094464 7.538846 6.638783 5.294121 7.170581 5.959120 8.245573 6.863512 3.125086 2.654649 3.078785 2.539583 5.579789 1.767737 0.000000 6.429498 5.014593 5.716739 5.972788 7.269399 5.382993 4.266138 4.679581 3.479060 2.174669 5.131893 4.156047 4.582629 5.161807 1.092837 8.012093 4.964694 3.845272 5.436518 4.450677 8.639281 5.206910 3.778970 3.818520 2.495339 2.507440 4.761969 1.767373 1.767736 0.000000 8.830355 4.345860 4.203421 2.901136 5.014465 5.140534 3.165573 2.097677 5.103487 4.532348 2.244418 4.450371 3.281190 1.078666 5.815281 6.430573 4.915336 5.557864 6.289972 6.807714 7.312329 7.108641 5.647123 5.938790 3.780918 4.292462 4.320240 6.280718 6.618982 5.813468 0.000000 13.214470 4.149930 3.463145 4.405428 2.025420 4.237471 7.785465 7.899645 5.570339 6.779139 5.737569 9.018295 6.562677 6.739311 7.985758 1.089961 10.215052 9.196802 11.425066 10.525559 2.174058 11.556424 5.397624 5.944469 6.662371 7.151230 6.521543 7.906377 8.340617 8.853882 6.809442 0.000000 12.183595 3.157196 2.747638 4.192370 2.092819 3.155356 7.117016 7.401321 4.165182 5.519142 5.317175 8.215575 5.902472 6.404900 6.556652 1.094137 9.500672 8.196360 10.613631 9.466174 2.176318 10.590329 3.849758 4.468714 5.558011 6.025586 5.740524 6.405600 6.830738 7.507142 6.658317 1.770167 0.000000 4.882662 7.456441 6.990752 5.903318 8.265522 7.010307 2.643274 2.544550 7.124008 5.884973 4.545584 2.144221 3.957868 3.820151 6.181129 9.576033 1.081342 3.394956 2.154177 3.874882 9.984625 3.391675 7.350032 8.018816 4.982121 5.950522 4.616992 6.377212 7.170656 5.532092 4.429748 10.281399 9.715496 0.000000 4.868305 5.801173 5.096704 4.997830 6.590953 4.260191 2.675617 3.953153 4.790018 3.985049 4.033139 2.158406 2.729087 4.583584 3.747908 7.443712 3.404180 1.082605 3.872119 2.142040 7.518650 3.381690 4.426548 5.688985 3.253839 4.805891 2.298097 3.199693 4.778531 3.604928 5.633435 8.429887 7.332324 4.291395 0.000000 2.863841 9.400262 8.957387 8.079754 10.342052 8.667479 4.580010 4.883276 8.685168 7.342605 6.719948 3.394839 5.814912 6.193351 7.134830 11.546228 2.150016 3.872196 1.082261 3.398960 11.803822 2.149228 8.785406 9.498114 6.583767 7.507600 6.147521 7.180436 8.041730 6.282228 6.871685 12.355824 11.600107 2.490276 4.954274 0.000000 2.863371 8.146223 7.558067 7.426277 9.042009 6.627988 4.587816 5.736721 6.905231 5.939036 6.369064 3.397380 5.042839 6.680281 5.191322 9.832933 3.875732 2.151700 3.399956 1.082149 9.785236 2.149127 6.539920 7.642230 5.399060 6.648607 4.644427 4.614147 6.030300 4.700883 7.692950 10.846375 9.679166 4.956987 2.470569 4.289211 0.000000 11.420938 4.724237 3.172304 4.310863 2.746068 2.711116 6.841111 7.472916 5.272983 6.334735 5.306500 7.763224 5.484118 6.662849 7.136810 2.158876 9.086637 7.561080 10.083217 8.732113 1.091171 9.916655 4.556211 5.889063 6.049416 7.113929 4.953034 6.653184 7.651590 7.981566 7.192505 3.076336 2.515808 9.430069 6.653373 11.099394 8.841021 0.000000 13.177282 5.515157 4.359927 5.529662 3.392280 4.272388 8.434245 8.924964 6.320003 7.575384 6.704215 9.438952 7.086936 7.976142 8.447675 2.145971 10.748720 9.288240 11.791878 10.476871 1.094060 11.660375 5.716794 6.723635 7.431887 8.243058 6.657820 8.045482 8.817220 9.369890 8.339345 2.509700 2.516690 11.028292 8.376773 12.798526 10.579124 1.776966 0.000000 12.514396 5.436812 3.806853 4.513733 2.691220 3.918650 7.531246 7.962813 6.441481 7.457971 5.723710 8.606207 6.186557 6.980292 8.469498 2.156512 9.828523 8.634840 10.932075 9.870464 1.092043 10.941497 5.924040 7.075733 7.076532 8.088523 5.839015 8.110013 9.026628 9.259944 7.327223 2.514017 3.078016 10.008595 7.846676 11.884594 10.106312 1.776246 1.774259 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7597,.2565,-1.1628;3.2379,1.3336,1.0693;2.9875,-.3347,-.1997;2.2255,-1.5075,.6424;4.418,-1.0412,-.2338;2.3425,.0137,-1.4901;-1.2698,-1.0057,.7495;-1.0335,-1.1907,2.0725;2.0063,2.5093,.3279;.6026,2.3893,.9154;.8825,-1.3443,.9035;-2.5768,-.7028,.2903;-.1306,-1.1026,.0021;.2744,-1.3938,2.1734;-.3719,3.3596,.2398;5.4798,-.5061,-1.0811;-3.6834,-1.1215,1.0313;-2.7553,.022,-.8894;-4.9663,-.8224,.5879;-4.0395,.3097,-1.3413;5.3997,-1.0851,-2.481;-5.1367,-.1138,-.5986;2.008,2.3385,-.7492;2.4338,3.4961,.5219;.2462,1.3654,.7902;.6378,2.5758,1.993;-.1001,-.9917,-1.0669;-.4399,3.1629,-.8347;-.0576,4.4,.3687;-1.3748,3.2582,.6621;.7382,-1.5613,3.1327;6.3996,-.7946,-.5725;5.4192,.5863,-1.0874;-3.529,-1.672,1.9491;-1.9015,.3834,-1.4483;-5.8297,-1.1436,1.1559;-4.1851,.872,-2.2544;4.4691,-.7888,-2.9677;6.2414,-.7186,-3.0761;5.4488,-2.1755,-2.4459; 0.4637323 0.0943724 0.0918311 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= 1044 RedAO= T EigKep= 1.13D-06 NBF= 1044 NBsUse= 1042 1.00D-06 EigRej= 8.03D-07 NBFU= 1042 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= 1147 1147 1147 1147 1147 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.66434148144 -2079.76687466698 -0.102533185539 -2079.76481057468 0.002064092291 -2079.76911461243 -0.004304037750 -2079.76916317368 -0.000048561247 -2079.76918626332 -0.000023089637 -2079.76918808651 -0.000001823196 -2079.76918830434 -0.000000217823 -2079.76918834114 -0.000000036804 -2079.76918834420 -0.000000003060 -2079.76918834489 -0.000000000691 -2079.76918834461 0.000000000280 -2079.76918834450 0.000000000107 -2079.76918834 13 2.073467724275e+03 -9.456361766652e+03 3.026945390009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243927889 LenY= 4242543737 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. PT28733.600S 2024-02-14T14:49:41.000 -101.55925 -88.86200 -77.18155 -19.18081 -19.16856 -19.09858 -14.41519 -14.34703 -10.24781 -10.24622 -10.24433 -10.24237 -10.21958 -10.21123 -10.20611 -10.20311 -10.20219 -10.20075 -10.19773 -10.17718 -10.17177 -10.16794 -9.47394 -7.94778 -7.23781 -7.22916 -7.22882 -6.65957 -5.91087 -5.90779 -5.90287 -4.82255 -4.82179 -4.81979 -1.10361 -1.07270 -1.05647 -0.98030 -0.90989 -0.87710 -0.83158 -0.81935 -0.80442 -0.78042 -0.77578 -0.75344 -0.73901 -0.68466 -0.66009 -0.64921 -0.64566 -0.61878 -0.60185 -0.59515 -0.57807 -0.55908 -0.53490 -0.50654 -0.50464 -0.49489 -0.49230 -0.48338 -0.47576 -0.46760 -0.46240 -0.45410 -0.45224 -0.44396 -0.43712 -0.43501 -0.42031 -0.41610 -0.40935 -0.40546 -0.39815 -0.39218 -0.38992 -0.38200 -0.36635 -0.36440 -0.35983 -0.35168 -0.34913 -0.34009 -0.32737 -0.32410 -0.31768 -0.30923 -0.30305 -0.29546 -0.28384 -0.26791 -0.26037 -0.23812 -0.05205 -0.04098 -0.02044 -0.00535 -0.00187 0.00152 0.00620 0.00836 0.01336 0.01422 0.01895 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0.38977 0.39425 0.39754 0.40077 0.40489 0.40909 0.41092 0.41486 0.41782 0.42183 0.42527 0.42912 0.43526 0.43722 0.44002 0.44527 0.44829 0.45239 0.45634 0.46025 0.46275 0.46377 0.46925 0.47769 0.48059 0.48245 0.48745 0.49251 0.50073 0.50319 0.50773 0.50836 0.51028 0.51334 0.52096 0.52664 0.53023 0.53514 0.53613 0.53938 0.54606 0.55116 0.55328 0.55720 0.56274 0.56424 0.56984 0.57157 0.57196 0.57800 0.58078 0.58316 0.58677 0.59003 0.59286 0.59655 0.60045 0.60434 0.60638 0.60963 0.61262 0.61859 0.61903 0.62556 0.62817 0.63246 0.63545 0.64266 0.64499 0.65031 0.65528 0.65564 0.65829 0.66507 0.66999 0.67329 0.67409 0.68104 0.68550 0.69363 0.69614 0.69772 0.70096 0.70553 0.71330 0.71522 0.71695 0.72125 0.72376 0.72776 0.73366 0.73551 0.74157 0.74885 0.75380 0.75506 0.76211 0.76395 0.76786 0.77128 0.77761 0.78599 0.79229 0.79671 0.80152 0.80536 0.81100 0.81321 0.81985 0.82359 0.83156 0.83353 0.83938 0.84842 0.85189 0.85302 0.85902 0.86042 0.87395 0.87877 0.88627 0.88841 0.88981 0.89877 0.90309 0.91182 0.91508 0.91723 0.92294 0.93000 0.93656 0.94078 0.94675 0.95944 0.96599 0.96963 0.98127 0.98326 0.98621 0.98841 0.99705 1.00448 1.01121 1.01509 1.01955 1.03124 1.03636 1.04393 1.05031 1.05074 1.05761 1.05994 1.06584 1.07527 1.07963 1.08533 1.08640 1.09018 1.09362 1.09863 1.10352 1.10816 1.11018 1.11368 1.11763 1.12667 1.12947 1.13357 1.13721 1.13950 1.14353 1.14795 1.14967 1.15369 1.15454 1.16067 1.16634 1.17053 1.17358 1.17736 1.17949 1.18350 1.18681 1.19129 1.19760 1.20062 1.20213 1.20631 1.20992 1.21227 1.21688 1.22191 1.22550 1.23116 1.23340 1.23951 1.24454 1.24767 1.25639 1.25877 1.26531 1.27243 1.27694 1.27757 1.28171 1.28905 1.29298 1.29632 1.29675 1.30233 1.30713 1.31662 1.31815 1.31991 1.32341 1.32636 1.33054 1.33836 1.34104 1.34633 1.35475 1.35626 1.35827 1.36458 1.37827 1.37931 1.38324 1.38787 1.38826 1.39979 1.40250 1.40434 1.40907 1.41575 1.41871 1.42172 1.42563 1.42843 1.43713 1.44510 1.44777 1.45245 1.45592 1.46523 1.46627 1.47518 1.47779 1.48299 1.49294 1.50097 1.50916 1.51632 1.51814 1.52546 1.53309 1.53608 1.53781 1.54764 1.55474 1.55782 1.56270 1.56918 1.57887 1.58797 1.59674 1.59703 1.61259 1.61612 1.62339 1.63067 1.63241 1.64353 1.65723 1.66184 1.67032 1.68312 1.69132 1.69701 1.70157 1.71428 1.72102 1.72932 1.73302 1.74390 1.75241 1.76382 1.77650 1.78340 1.79121 1.80550 1.81018 1.82402 1.83962 1.84676 1.85695 1.86678 1.86976 1.87487 1.88393 1.88959 1.90396 1.91157 1.91329 1.91730 1.92609 1.94034 1.94236 1.95912 1.96078 1.96540 1.97575 1.98066 1.98655 1.99215 1.99619 2.00861 2.01061 2.01524 2.02944 2.03036 2.03969 2.04604 2.05407 2.06268 2.06927 2.07989 2.08582 2.08919 2.09710 2.09939 2.11674 2.11967 2.12975 2.13544 2.15227 2.16179 2.17285 2.18300 2.18826 2.19180 2.20085 2.20407 2.21513 2.22138 2.23280 2.23683 2.24177 2.24638 2.26534 2.27228 2.28584 2.29183 2.30200 2.31815 2.32247 2.32512 2.34576 2.35203 2.36504 2.36658 2.37681 2.38985 2.39998 2.40910 2.41963 2.42521 2.46826 2.47362 2.47733 2.48518 2.49970 2.51226 2.53838 2.54184 2.55250 2.56032 2.56865 2.60127 2.61069 2.62732 2.63291 2.65343 2.66337 2.66992 2.68686 2.69942 2.71157 2.71845 2.72866 2.74240 2.75733 2.76271 2.77835 2.79314 2.79666 2.80888 2.81349 2.82485 2.83625 2.84814 2.85772 2.86790 2.87173 2.87437 2.88161 2.88566 2.89070 2.90298 2.90740 2.91015 2.91514 2.92325 2.92937 2.93368 2.93845 2.95190 2.95720 2.96698 2.97563 2.99083 2.99289 3.01355 3.02040 3.02975 3.03940 3.04404 3.04848 3.05623 3.06748 3.08191 3.08652 3.09258 3.09521 3.10970 3.11314 3.12497 3.12923 3.13525 3.14586 3.15414 3.16366 3.16911 3.18310 3.19205 3.20877 3.21190 3.21924 3.22488 3.23153 3.23984 3.24623 3.24898 3.26825 3.26944 3.27275 3.27740 3.29277 3.29638 3.30963 3.31683 3.32400 3.33386 3.33969 3.34379 3.35402 3.36815 3.38454 3.38738 3.39017 3.39459 3.40433 3.41259 3.42460 3.43567 3.44334 3.45367 3.45864 3.47530 3.48756 3.50233 3.51893 3.52843 3.54195 3.55088 3.56438 3.56994 3.58400 3.58906 3.59799 3.60577 3.61153 3.61679 3.62059 3.62794 3.63884 3.64516 3.65323 3.66158 3.67454 3.67991 3.68198 3.68579 3.69349 3.71161 3.72143 3.73470 3.74760 3.75583 3.76912 3.78828 3.80002 3.81888 3.82678 3.83537 3.84484 3.85886 3.87776 3.88463 3.88760 3.89343 3.91755 3.92580 3.93545 3.93973 3.96698 3.96931 3.98848 4.00118 4.03018 4.06355 4.06632 4.07290 4.07664 4.09052 4.09520 4.11362 4.13120 4.13425 4.15863 4.17225 4.19134 4.20715 4.21336 4.22423 4.23214 4.25053 4.25480 4.26616 4.26921 4.28528 4.29092 4.29312 4.29980 4.30610 4.30960 4.32218 4.32663 4.33018 4.33820 4.35030 4.35962 4.36575 4.37143 4.38570 4.38999 4.39560 4.40399 4.41652 4.42520 4.43734 4.44578 4.45332 4.47035 4.48261 4.49163 4.50116 4.50725 4.51947 4.52784 4.53261 4.53946 4.54325 4.55323 4.56267 4.56965 4.58154 4.58605 4.60839 4.61213 4.62091 4.63488 4.65127 4.65982 4.68294 4.69247 4.70849 4.71470 4.72417 4.75398 4.75823 4.77865 4.79700 4.80326 4.81533 4.83681 4.84349 4.84817 4.86961 4.88166 4.89123 4.92711 4.95595 4.97927 5.00791 5.05621 5.06715 5.07675 5.08855 5.10840 5.12364 5.12925 5.13049 5.15351 5.16574 5.18862 5.19572 5.21007 5.21495 5.23768 5.24736 5.26708 5.27068 5.30598 5.33135 5.34796 5.35857 5.37087 5.39247 5.40176 5.41087 5.42585 5.44591 5.47712 5.49228 5.49729 5.50757 5.53447 5.56121 5.58913 5.60908 5.64339 5.68224 5.68642 5.70646 5.73153 5.74594 5.75221 5.76273 5.76914 5.78446 5.79694 5.81355 5.83073 5.84944 5.85903 5.87369 5.89214 5.90079 5.92335 5.94365 5.96996 6.00231 6.02444 6.13436 6.18800 6.22660 6.36685 6.39591 6.49669 6.54061 6.62538 6.71673 6.94260 7.07254 7.10408 7.12505 7.14877 7.15200 7.16028 7.17305 7.17742 7.19350 7.20377 7.24202 7.24938 7.26347 7.26748 7.27366 7.28870 7.29987 7.33253 7.34464 7.35988 7.37969 7.38954 7.41547 7.42267 7.42802 7.45450 7.46366 7.47008 7.51438 7.54339 7.58557 7.60820 7.61831 7.62353 7.64083 7.65317 7.66604 7.69505 7.70086 7.76089 7.81368 7.84493 7.85429 7.87690 7.88004 7.88757 7.91927 7.93962 7.94999 8.01261 8.02502 8.03385 8.06786 8.07803 8.19381 8.21054 8.22018 8.23183 8.25759 8.27171 8.29731 8.31225 8.32917 8.34533 8.37639 8.40638 8.44947 8.47787 8.47930 8.59842 8.65080 9.36846 10.02957 10.18960 10.50236 10.51596 10.60870 10.77399 10.78900 10.97580 11.02397 11.48135 12.20257 14.15274 14.25862 14.31439 14.39628 14.40283 14.41591 14.43710 14.44229 14.45105 14.51383 14.51864 14.55413 14.57649 14.69295 14.81367 14.89738 15.06078 15.11816 17.53914 17.77708 17.93125 23.94082 24.15716 24.21576 24.36031 24.47458 24.50560 24.59334 24.94649 24.96379 25.23260 25.35893 25.40377 25.49879 25.78865 26.04149 27.12547 28.10589 36.13577 36.22745 50.12465 50.17689 50.23869 164.39827 189.33807 216.03617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.248218 -0.467227 1.021188 -0.717361 -0.422297 -0.500088 -0.297210 -0.560106 -0.528758 -0.096408 1.008763 0.026802 -0.156815 -0.188488 -0.659144 0.049230 -0.084992 -0.127461 -0.623573 -0.297580 -0.432395 0.971574 0.225914 0.165829 0.450318 0.163058 0.225855 0.163800 0.149530 0.151764 0.186205 0.152915 0.185694 0.157461 0.170958 0.149414 0.147381 0.177766 0.151104 0.155602 -0.00000 2.1159 1.4342 -0.6302 2.6327 -147.0940 -149.6169 -152.8811 3.3627 -5.9899 -0.4721 2.7700 0.2471 -3.0171 3.3627 -5.9899 -0.4721 206.6717 16.9532 -7.5012 16.2054 -20.4294 -14.2496 12.9968 -5.3172 1.2800 13.8828 -11964.4662 -1848.8710 -1423.6835 -14.7578 -440.1475 6.9655 21.0717 37.7738 -25.8248 -2369.8810 -2225.5766 -539.7596 -38.3285 -7.7504 -38.6889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-02-14T00:00:00.000 0 Single Point Pyraclofos CONF273 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.7691883 RMSD=3.994e-09 Dipole=0.9370103,-0.0955352,0.4309663 Quadrupole=2.5778019,-0.4530681,-2.1247338,1.0276559,4.9090527,0.1488728 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.3606935305 -1.5842186992 1.6996459502 0 3.6709706078 -0.7902159136 -0.4979457922 0 2.8617239677 1.1434131097 -0.2476902032 0 1.864524215 1.4465727031 -1.5042055366 0 4.0260567924 2.1360743921 -0.7012624117 0 2.2459973298 1.3426290689 1.0879253423 0 -1.3260205853 0.0011372856 -1.0439825578 0 -1.0520169171 -0.4623507471 -2.2892284229 0 2.7710578597 -1.7086033362 0.8420822474 0 1.4399300128 -2.3083111192 0.3967629817 0 0.6469624527 0.8021300812 -1.5304699396 0 -2.5242127484 -0.3762529561 -0.3862084789 0 -0.3213113705 0.7843914598 -0.5509840223 0 0.148131586 0.0184484736 -2.5897156763 0 0.7324424425 -3.021793561 1.5535779059 0 5.1284269861 2.4367030708 0.2076013519 0 -3.6445174003 -0.7291702746 -1.1407277657 0 -2.5788064088 -0.407630738 1.0084673264 0 -4.8195669923 -1.1048397614 -0.5004432949 0 -3.7590357399 -0.7699846681 1.6502609998 0 4.7811586751 3.602793485 1.1137389002 0 -4.8714965505 -1.1172469502 0.8909988142 0 2.6423392773 -1.0161658282 1.6746723722 0 3.4744942844 -2.4876763272 1.1460797347 0 0.7991867707 -1.5145602244 0.0089523819 0 1.6084349528 -3.0033237026 -0.4313285548 0 -0.3419955282 1.2524534692 0.4167418774 0 0.5299695027 -2.3293177907 2.3766437295 0 1.3380136845 -3.8426400174 1.9502472987 0 -0.2228105546 -3.4388719477 1.2252016106 0 0.6168615056 -0.2081724672 -3.5344144068 0 5.9644435545 2.6680819946 -0.4523648703 0 5.3800444744 1.5376001075 0.7780736476 0 -3.5834176181 -0.7113086423 -2.2201948661 0 -1.7025051648 -0.1729768215 1.5992864778 0 -5.6928781659 -1.3794109095 -1.0777018099 0 -3.8080068177 -0.7973988408 2.7309537021 0 3.9387740653 3.3508749415 1.7599423308 0 5.6445300161 3.8484428996 1.7392088587 0 4.5213509759 4.4821836768 0.5206706862