Gaussian 16 GINC-HAMILTON22 APULGAR Optimization kresoxim-methyl CONF5 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 294.1968999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2044,-1.1595,.5118;-.6288,1.7211,-1.0578;-.7393,-.111,3.0547;.5416,2.7818,.5274;-.2916,.8863,2.2734;-1.2192,-1.5591,.3382;.1583,-2.0775,.6728;-1.6086,-.2344,.5374;-2.1522,-2.467,-.1518;1.5885,-.7651,-.7248;-2.9144,.1453,.241;2.653,.1471,-.7469;-.6957,.805,1.0712;-3.4533,-2.0863,-.431;-3.8371,-.7695,-.234;1.0008,-1.2029,-1.9042;3.1016,.5909,-1.9818;3.2873,.608,.5311;1.4753,-.7384,-3.1244;2.5262,.158,-3.1706;-.1804,1.8914,.1789;-.1382,2.6178,-2.0443;-.2333,.0391,4.367;.1885,-2.3536,1.7288;.3498,-2.9934,.099;-1.8503,-3.4945,-.3212;-3.2126,1.1751,.3914;-4.1606,-2.8124,-.8091;-4.8481,-.4538,-.4541;.1629,-1.8858,-1.8947;3.9264,1.293,-2.0109;4.1074,1.2935,.3245;2.5785,1.1268,1.1762;3.6891,-.2302,1.1018;1.01,-1.0845,-4.0379;2.8996,.519,-4.1194;.9467,2.5564,-2.1239;-.424,3.6478,-1.828;-.5861,2.3016,-2.9819;-.6484,-.7841,4.9447;-.5473,.9851,4.8114;.8565,-.019,4.3855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500022/Gau-1926395.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500022/" chk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF5 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 41 42 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 0 0 0 0 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 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 -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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.401 1.3537 1.3264 1.4206 1.3437 1.4145 1.1983 1.2709 1.5094 1.3951 1.391 1.0919 1.0976 1.3918 1.4828 1.3841 1.0843 1.4021 1.3885 1.3834 1.0826 1.3868 1.4993 1.4973 1.3856 1.0819 1.0818 1.3892 1.081 1.3898 1.0835 1.0887 1.0899 1.0908 1.3821 1.0821 1.0817 1.0896 1.0905 1.0861 1.088 1.0914 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.5102 116.7221 109.9655 113.3645 123.3124 117.7855 118.8671 115.5286 104.8446 110.8801 109.0534 109.2597 106.8424 119.3791 123.035 117.5821 121.4736 119.1255 119.4006 114.7919 124.3355 120.8725 121.226 119.2355 119.5375 117.8895 120.517 121.5899 125.53 114.0729 120.3927 119.5414 120.0301 120.4261 119.5063 120.0123 120.4805 119.74 121.3181 118.9294 121.8771 118.5191 119.6036 110.5176 112.067 111.4465 107.6075 107.8005 107.2002 120.3958 119.1922 120.4116 119.2242 120.225 120.5507 124.7747 110.2509 124.9721 111.0379 111.5883 105.8564 109.1887 109.3389 109.7668 106.01 111.5226 111.5498 109.2614 109.3685 109.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -70.2683 169.6759 54.7202 -179.4923 0.6076 4.262 -175.2095 59.5337 -62.5335 178.0941 179.188 178.9101 60.0894 -62.1253 2.0952 -178.6656 -32.7824 84.9484 -158.6039 149.3957 -92.8735 23.5742 -177.8799 1.3978 -0.0802 179.1975 177.2963 -2.9188 -0.6253 179.1596 0.6965 -179.6737 -178.6203 1.0095 -72.0935 108.7117 107.1963 -71.9985 0.7184 -179.8552 -179.0659 0.3604 179.7952 0.4765 -0.3009 -179.6196 -179.7732 1.529 0.3325 -178.3654 -0.6083 179.7413 179.7629 0.1125 0.0783 -179.7572 179.3892 -0.4463 178.7464 -61.2388 58.8983 -0.5466 119.4681 -120.3947 178.942 -0.5282 -1.7757 178.7541 -0.0973 179.5514 -179.5213 0.1274 -0.1356 -179.9259 178.5933 -1.1969 0.1117 -179.7911 179.9455 0.0427 -0.0834 179.8191 179.7042 -0.3933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2052.4746186936 42 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= 620 RedAO= T EigKep= 2.19D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.50D-07 NBFU= 615 Berny optimization. local minimum Step number 32 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00178 0.00453 0.00807 0.00944 0.01182 0.01399 0.01646 0.01675 0.01826 0.02003 0.02107 0.02193 0.02238 0.02244 0.02247 0.02252 0.02263 0.02269 0.02275 0.02288 0.02289 0.02297 0.02316 0.02417 0.02479 0.02914 0.04867 0.05570 0.06308 0.06782 0.07252 0.07298 0.08197 0.10028 0.10273 0.10650 0.10790 0.10928 0.12218 0.14735 0.15512 0.15822 0.15952 0.15994 0.15996 0.15999 0.16000 0.16000 0.16003 0.16007 0.16012 0.16016 0.16037 0.16094 0.16188 0.16231 0.17370 0.21947 0.22002 0.22107 0.22229 0.23078 0.23479 0.24440 0.24470 0.24699 0.24885 0.25060 0.25127 0.25611 0.25997 0.26903 0.27223 0.28853 0.31626 0.32513 0.32653 0.34028 0.34260 0.34551 0.34642 0.34650 0.34718 0.34839 0.34882 0.34986 0.35037 0.35234 0.35305 0.35495 0.35570 0.35668 0.35751 0.35758 0.35778 0.35790 0.35936 0.36934 0.40836 0.41648 0.42883 0.43132 0.43238 0.43841 0.45806 0.46650 0.47259 0.47701 0.47810 0.47927 0.48204 0.48745 0.49711 0.52831 0.58530 0.60963 0.79466 1.05578 1.37273 -1.39042249e-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 R42 R43 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 2.69869 2.59221 2.54208 2.72227 2.60589 2.70789 2.27743 2.41941 2.86330 2.64868 2.63866 2.06418 2.07080 2.63842 2.81962 2.63142 2.05174 2.66225 2.63496 2.63006 2.04859 2.63384 2.84592 2.84464 2.63177 2.04855 2.04827 2.63854 2.04201 2.63986 2.05105 2.06293 2.06539 2.06650 2.62630 2.04890 2.04805 2.06079 2.06168 2.05469 2.05944 2.06510 2.06517 2.10513 2.02570 1.91120 1.96393 2.12173 2.08460 2.07607 2.00814 1.81073 1.92098 1.90322 1.92393 1.89061 2.09045 2.12134 2.07140 2.11471 2.08083 2.08763 1.99901 2.17077 2.11330 2.10783 2.08046 2.09490 2.05610 2.09530 2.13178 2.18291 2.00029 2.09989 2.08850 2.09436 2.10029 2.08874 2.09341 2.10103 2.08842 2.10691 2.08738 2.12575 2.06908 2.08836 1.93255 1.93920 1.93448 1.89262 1.89670 1.86629 2.09981 2.08174 2.10162 2.08300 2.09711 2.10308 2.16909 1.91431 2.19953 1.91541 1.92832 1.83776 1.91698 1.92502 1.93906 1.83651 1.93006 1.92953 1.92296 1.92599 1.91758 -1.31205 2.89370 0.87405 -2.99401 0.16352 0.07135 -3.04729 1.11062 -1.00578 -3.10085 -3.13080 -3.12840 1.07870 -1.04899 0.03546 -3.09090 -0.73550 1.28971 -2.92006 2.44933 -1.80865 0.26477 -3.10535 0.03650 -0.00679 3.13505 3.09519 -0.05195 -0.00430 3.13174 0.01311 -3.13028 -3.12872 0.01107 -1.39137 1.73418 1.75047 -1.40717 0.00918 3.14113 -3.12683 0.00511 -3.12637 0.01387 -0.00015 3.14010 3.12287 0.01462 -0.00178 -3.11004 -0.00823 3.13787 3.13518 -0.00190 0.00273 -3.13708 -3.13749 0.00589 3.07036 -1.10849 0.96402 -0.07264 2.03169 -2.17898 -3.11708 0.04796 0.03896 -3.07919 -0.00288 3.13418 -3.13479 0.00227 0.00119 -3.13466 3.10982 -0.02603 -0.00333 3.14000 3.13645 -0.00340 0.00131 3.14116 3.13710 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00008 -0.00010 -0.00011 0.00006 0.00007 0.00008 0.00007 -0.00004 -0.00002 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 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 0.00002 -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 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00008 -0.00004 -0.00002 0.00000 -0.00026 -0.00025 -0.00025 0.00005 0.00009 0.00009 0.00009 -0.00004 -0.00001 -0.00006 -0.00006 -0.00004 -0.00011 -0.00011 -0.00009 -0.00007 -0.00007 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00019 0.00016 0.00018 0.00016 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00013 -0.00014 -0.00011 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 2.69870 2.59221 2.54208 2.72226 2.60589 2.70790 2.27744 2.41942 2.86330 2.64870 2.63865 2.06417 2.07081 2.63842 2.81962 2.63142 2.05174 2.66226 2.63496 2.63007 2.04860 2.63384 2.84592 2.84463 2.63177 2.04855 2.04827 2.63854 2.04201 2.63987 2.05105 2.06293 2.06539 2.06650 2.62629 2.04890 2.04805 2.06079 2.06168 2.05468 2.05944 2.06510 2.06517 2.10512 2.02569 1.91120 1.96395 2.12171 2.08461 2.07607 2.00811 1.81073 1.92098 1.90323 1.92394 1.89062 2.09044 2.12133 2.07141 2.11471 2.08083 2.08764 1.99902 2.17076 2.11330 2.10783 2.08046 2.09489 2.05610 2.09531 2.13178 2.18290 2.00028 2.09990 2.08850 2.09436 2.10028 2.08874 2.09341 2.10103 2.08842 2.10692 2.08738 2.12575 2.06908 2.08835 1.93255 1.93922 1.93447 1.89262 1.89670 1.86628 2.09981 2.08174 2.10162 2.08300 2.09711 2.10308 2.16909 1.91431 2.19953 1.91542 1.92832 1.83776 1.91698 1.92502 1.93906 1.83651 1.93006 1.92952 1.92296 1.92599 1.91758 -1.31200 2.89374 0.87408 -2.99410 0.16349 0.07133 -3.04729 1.11036 -1.00604 -3.10110 -3.13074 -3.12831 1.07879 -1.04890 0.03542 -3.09091 -0.73556 1.28964 -2.92011 2.44922 -1.80876 0.26468 -3.10541 0.03643 -0.00681 3.13503 3.09524 -0.05190 -0.00430 3.13175 0.01313 -3.13027 -3.12870 0.01109 -1.39118 1.73433 1.75065 -1.40702 0.00920 3.14113 -3.12682 0.00511 -3.12634 0.01390 -0.00016 3.14008 3.12284 0.01458 -0.00176 -3.11003 -0.00824 3.13787 3.13518 -0.00190 0.00272 -3.13708 -3.13749 0.00590 3.07035 -1.10848 0.96402 -0.07265 2.03170 -2.17898 -3.11724 0.04783 0.03882 -3.07930 -0.00290 3.13416 -3.13480 0.00226 0.00117 -3.13467 3.10982 -0.02603 -0.00333 3.13999 3.13646 -0.00341 0.00131 3.14117 3.13709 -0.00623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000943 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.999433e-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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4281 1.3717 1.3452 1.4406 1.379 1.433 1.2052 1.2803 1.5152 1.4016 1.3963 1.0923 1.0958 1.3962 1.4921 1.3925 1.0857 1.4088 1.3944 1.3918 1.0841 1.3938 1.506 1.5053 1.3927 1.084 1.0839 1.3963 1.0806 1.397 1.0854 1.0917 1.093 1.0935 1.3898 1.0842 1.0838 1.0905 1.091 1.0873 1.0898 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.6151 116.064 109.5036 112.5248 121.566 119.4387 118.9499 115.0579 103.7473 110.064 109.0463 110.2333 108.3241 119.7738 121.5436 118.6826 121.1638 119.2228 119.6126 114.5349 124.3757 121.083 120.7696 119.2015 120.0288 117.8057 120.052 122.1423 125.0714 114.6081 120.3147 119.6623 119.9979 120.3375 119.6758 119.9436 120.3801 119.6574 120.7172 119.5981 121.7965 118.5493 119.6541 110.7272 111.1079 110.8375 108.439 108.6731 106.9303 120.3102 119.2752 120.4138 119.3469 120.1554 120.4977 124.2799 109.6821 126.0236 109.7449 110.4847 105.2961 109.8351 110.2955 111.0998 105.2243 110.5843 110.5538 110.1773 110.351 109.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 -75.1748 165.7967 50.0794 -171.5443 9.3693 4.0881 -174.5969 63.6339 -57.6271 -177.6656 -179.3814 -179.2441 61.805 -60.1026 2.0315 -177.0955 -42.1411 73.8948 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504480940 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 0 0 294.1968999999998 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,.3778,-1.4689;-.4263,.0482,1.9682;2.9229,1.5851,-.6888;-.3423,2.2901,1.7335;1.8822,1.9164,.153;1.322,-1.177,-.828;.5577,-.4604,-1.9227;1.681,-.5283,.3614;1.7246,-2.4994,-1.0249;-1.6864,-.1665,-1.0317;2.4229,-1.2115,1.327;-2.7096,.7716,-.7915;1.2887,.8863,.6282;2.4757,-3.1743,-.066;2.825,-2.5272,1.1167;-1.8918,-1.528,-.8116;-3.9337,.2938,-.327;-2.4617,2.2369,-1.0353;-3.1297,-1.9732,-.3436;-4.1542,-1.0666,-.0987;.1006,1.1938,1.4998;-1.6467,.1749,2.7231;3.5482,2.7811,-1.1703;1.2318,.2298,-2.4349;.1807,-1.1819,-2.6564;1.4411,-3.0091,-1.9406;2.6865,-.7043,2.2481;2.7779,-4.201,-.2382;3.4035,-3.0437,1.8739;-1.0939,-2.2393,-.97;-4.7319,1.0056,-.142;-3.3726,2.8155,-.8704;-1.6835,2.6204,-.3705;-2.1186,2.4083,-2.0594;-3.2806,-3.0325,-.1685;-5.1164,-1.4088,.2642;-2.4372,.5673,2.0823;-1.5001,.8371,3.5777;-1.8898,-.8342,3.0469;4.3438,2.4413,-1.8331;3.9682,3.3557,-.341;2.8306,3.3942,-1.7211; 0.3674940 0.2354046 0.2004731 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 6.97699511e-01 -8.48159614e-01 -4.10157237e-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 41 42 8 8 8 8 7 6 6 6 6 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 1 0.005637466 0.002868152 0.011150037 -0.007119045 -0.006734077 -0.009139455 -0.008032760 -0.015676494 0.004770812 0.009707445 0.011457540 0.001915943 0.009557302 0.014685496 0.000154680 0.001014628 -0.001802895 0.000446058 -0.005716768 -0.009962453 0.002701605 0.000178420 0.000392086 0.001730319 0.001030588 -0.005024427 -0.000948736 0.002742224 0.001385894 -0.006082500 -0.002756534 0.005071153 0.000374165 0.002078037 0.001408260 0.002005644 -0.002736335 0.000242402 -0.009032846 -0.003385948 -0.003853751 -0.001847649 -0.004886235 0.001795516 -0.001034614 -0.004583847 -0.004302342 -0.001546149 0.003823377 0.003489224 -0.000798449 0.002171422 0.001959807 0.002424445 -0.002650769 -0.001854967 -0.004473077 0.002130566 0.001938486 -0.004340752 -0.001799607 -0.004106285 0.009779424 0.003192649 0.006959515 -0.010004816 0.003366997 -0.000536925 0.013010084 0.000116460 0.001466446 0.001314867 0.000990897 0.000339584 -0.000770581 0.000442787 -0.001079143 -0.000221304 0.000315658 0.001299594 0.000079804 -0.001066509 -0.001093321 -0.000613520 -0.001440372 0.000469007 -0.000244530 0.000022444 0.000161617 0.001028634 0.000965424 0.000858934 0.000012815 0.001515203 0.001448311 -0.000830547 -0.002908990 0.000258495 0.000523271 -0.000366144 -0.002504291 0.001027609 -0.000718812 -0.000482580 -0.001384238 0.000480397 0.000665978 -0.001370458 0.001090947 -0.001061521 0.001879323 -0.000555054 0.000633647 0.002377396 -0.001017529 -0.001227266 -0.000800959 -0.001190226 -0.001646873 -0.000104373 -0.001179903 0.001803001 -0.001065157 0.001540052 -0.000108536 -0.002052223 0.015676494 0.004269035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.26970790785 -1053.26970987236 -0.000001964512 -1053.26970987035 0.000000002016 -1053.26970989690 -0.000000026553 -1053.26970989782 -0.000000000916 -1053.26970989837 -0.000000000555 -1053.26970989838 -0.000000000005 -1053.26970989844 -0.000000000063 -1053.26970989839 0.000000000045 -1053.26970990 9 1.048977541693e+03 -6.506883458696e+03 2.379855299659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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) PT249006S Mon Oct 7 22:38:13 2024 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 41 42 O O O O N C C C C 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 H -0.019934 0.087919 0.150892 -0.157745 -0.043867 0.495898 -0.448811 0.333896 -0.084723 0.029049 -0.186403 0.280754 -0.643877 -0.294108 -0.370721 -0.121078 -0.263941 -0.534182 -0.312607 -0.196160 -0.028951 -0.199816 -0.227206 0.198059 0.140329 0.108369 0.113571 0.126004 0.127423 0.136315 0.111325 0.133523 0.198728 0.158942 0.117586 0.117543 0.184480 0.159146 0.155225 0.156959 0.156498 0.155696 -0.00000 -19.18460 -19.17148 -19.15662 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16820 -10.15421 -1.11703 -1.11028 -1.07195 -1.02499 -0.90418 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70501 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47815 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38728 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33239 -0.32349 -0.31043 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22475 -0.06121 -0.03102 -0.02836 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02226 0.02584 0.02848 0.03076 0.03623 0.03979 0.04732 0.05014 0.05212 0.05739 0.05913 0.06209 0.06796 0.07193 0.07399 0.07844 0.07969 0.08610 0.08705 0.09167 0.09734 0.10012 0.10553 0.10680 0.11078 0.11459 0.11919 0.12185 0.12664 0.12872 0.13241 0.13664 0.13765 0.13919 0.14156 0.14363 0.14804 0.15163 0.15518 0.15881 0.15939 0.16152 0.16577 0.16919 0.17281 0.17672 0.17926 0.18262 0.18487 0.18695 0.18774 0.19138 0.19328 0.19594 0.19741 0.19917 0.20285 0.20716 0.20885 0.20994 0.21325 0.21454 0.21754 0.22115 0.22416 0.22477 0.22977 0.23298 0.23656 0.23892 0.24418 0.24601 0.24822 0.24896 0.25235 0.25626 0.26053 0.26306 0.26809 0.27098 0.27519 0.27827 0.27994 0.28755 0.29060 0.29307 0.29705 0.30107 0.30231 0.30491 0.30896 0.31113 0.31484 0.31852 0.32873 0.33058 0.33506 0.34044 0.34533 0.34773 0.35107 0.35355 0.35624 0.36045 0.36590 0.36741 0.37205 0.37636 0.37912 0.38337 0.39042 0.39233 0.39807 0.40017 0.41369 0.41832 0.42271 0.42831 0.43752 0.44353 0.45407 0.46089 0.47385 0.47554 0.47886 0.48656 0.49913 0.50214 0.51029 0.51610 0.52256 0.52802 0.53285 0.53635 0.54118 0.54575 0.54983 0.55844 0.56098 0.56422 0.56888 0.57163 0.57943 0.59025 0.59281 0.59655 0.60132 0.60665 0.61433 0.61672 0.62739 0.63796 0.64447 0.64913 0.65417 0.65622 0.66494 0.66548 0.67074 0.67356 0.68586 0.68833 0.69084 0.69686 0.70236 0.70567 0.70814 0.71210 0.71889 0.72172 0.72549 0.73131 0.73951 0.74554 0.75316 0.75365 0.75806 0.76654 0.77128 0.77378 0.78098 0.78286 0.78515 0.78939 0.80070 0.81101 0.81914 0.82722 0.82980 0.83299 0.84306 0.84720 0.85467 0.85602 0.86625 0.87689 0.88906 0.89965 0.90656 0.92074 0.92692 0.93408 0.94117 0.94587 0.95578 0.95666 0.96274 0.97500 0.98489 0.99610 1.00018 1.01131 1.01831 1.03035 1.03208 1.03619 1.04480 1.05622 1.06053 1.06670 1.07476 1.08516 1.09061 1.09445 1.10446 1.11847 1.12857 1.13809 1.14387 1.15834 1.16324 1.17445 1.19038 1.20274 1.20687 1.20893 1.22547 1.23956 1.25146 1.27567 1.29111 1.29364 1.30275 1.30880 1.32952 1.33868 1.34613 1.36986 1.37613 1.38936 1.40057 1.41384 1.41734 1.42719 1.43426 1.44435 1.45095 1.46247 1.46864 1.48784 1.49481 1.49757 1.51404 1.51788 1.52336 1.53423 1.54236 1.54788 1.55067 1.55182 1.56015 1.56573 1.57015 1.57378 1.58127 1.58485 1.58754 1.59214 1.60269 1.60525 1.61720 1.62677 1.62931 1.63832 1.65774 1.66419 1.66660 1.67570 1.68579 1.68923 1.70026 1.71373 1.71634 1.72544 1.73631 1.73864 1.74971 1.75096 1.76218 1.76801 1.77333 1.78281 1.78423 1.79410 1.80701 1.81234 1.82582 1.82683 1.83529 1.84606 1.85151 1.86005 1.86836 1.87995 1.89264 1.90134 1.90596 1.92331 1.92560 1.93249 1.93496 1.94444 1.95061 1.96047 1.96371 1.96679 1.97822 1.98539 1.99435 1.99798 2.00970 2.02976 2.03931 2.04364 2.05249 2.06598 2.07261 2.08265 2.10302 2.11674 2.11722 2.12981 2.14287 2.15038 2.16463 2.18003 2.18211 2.20362 2.21244 2.23802 2.24238 2.26328 2.27993 2.29848 2.31545 2.32829 2.33821 2.35071 2.39119 2.40783 2.40961 2.41824 2.42516 2.43626 2.43781 2.45324 2.46837 2.48389 2.48700 2.49030 2.50140 2.52643 2.53134 2.53699 2.55729 2.56647 2.57244 2.58021 2.59830 2.60203 2.61290 2.62485 2.63289 2.64397 2.64606 2.65923 2.67340 2.68025 2.69850 2.71112 2.72378 2.72819 2.74503 2.74874 2.75932 2.76443 2.77015 2.77272 2.78073 2.78949 2.80278 2.80636 2.81171 2.82042 2.82470 2.83557 2.83990 2.84998 2.86082 2.86379 2.86946 2.88231 2.89779 2.90913 2.91967 2.92384 2.93076 2.93865 2.95198 2.98045 2.99488 3.00846 3.01041 3.02554 3.03072 3.04605 3.06783 3.08119 3.10502 3.10870 3.12617 3.13996 3.14666 3.17059 3.18256 3.19108 3.21092 3.22486 3.23432 3.25165 3.26430 3.27832 3.32281 3.33248 3.36511 3.39143 3.40204 3.40890 3.41283 3.44029 3.44959 3.53082 3.55070 3.55860 3.58963 3.59803 3.63690 3.65032 3.67975 3.72613 3.77960 3.78101 3.79073 3.80945 3.82089 3.82477 3.86476 3.86956 3.89131 3.97192 4.01381 4.03493 4.04492 4.05784 4.07272 4.09441 4.11754 4.13294 4.17037 4.18730 4.22774 4.24909 4.29585 4.34995 4.37476 4.39389 4.72763 4.85223 4.85614 5.04461 5.11421 5.14134 5.22153 5.25733 5.43958 5.47443 5.49024 5.66324 5.80854 5.83568 5.91512 23.63150 23.66245 23.87509 23.88141 23.91421 23.92040 23.94303 23.94926 23.96975 23.98423 23.99523 24.00968 24.07924 24.09076 24.10336 24.10717 24.18631 24.19744 35.58438 49.91173 49.94308 50.00122 50.06229 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 41 42 O O O O N C C C C 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 H -0.010588 0.085458 0.098287 -0.155447 -0.037870 0.460178 -0.472445 0.335613 -0.144360 0.019011 -0.279169 0.392641 -0.460641 -0.232060 -0.318193 -0.211058 -0.253437 -0.496137 -0.355198 -0.195438 -0.143844 -0.197624 -0.217714 0.201172 0.143042 0.110617 0.118448 0.127781 0.130003 0.136979 0.113234 0.133731 0.195776 0.158220 0.120057 0.119372 0.194833 0.160447 0.157731 0.158075 0.155445 0.155071 -0.00000 5.64072651e-01 -1.01200078e+00 -2.77046483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4337 -2.5722 -0.7042 3.0279 -125.5043 -133.1128 -128.8558 1.7153 -5.9060 -5.9967 3.6533 -3.9551 0.3018 1.7153 -5.9060 -5.9967 15.0558 -14.8664 18.0331 32.6549 31.3883 21.2498 21.8926 1.9116 -26.3381 -8.2860 -4449.5225 -2450.8260 -1392.8239 101.7257 -106.4102 33.2536 -59.2776 -65.0393 -10.2061 -1034.5440 -994.5693 -670.0893 -80.7090 -29.7860 7.2317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2697099 6.167E-9 1.833E-6 -1.0699224,-3.6738373,4.7437597,0.3807701,-0.0717032,-5.4862706 C01 [X(C18H19N1O4)] -0.8002587 -0.854168 -0.2214978 -0.000003099 0.000002618 0.000000540 -0.000002512 0.000003398 -0.000001620 -0.000000845 0.000002284 0.000001683 0.000001859 0.000001099 0.000002284 0.000003192 -0.000004650 0.000003481 -0.000001756 -0.000005189 -0.000002200 0.000000075 -0.000001661 -0.000000944 -0.000003725 0.000004096 0.000000548 0.000003703 0.000001969 -0.000000043 0.000002517 -0.000005913 0.000000370 0.000002977 0.000001253 0.000000758 0.000000814 -0.000001466 -0.000002829 0.000001697 0.000004883 -0.000006250 -0.000002349 0.000002776 0.000000651 -0.000000896 -0.000000935 0.000000635 -0.000001156 0.000002017 0.000001514 0.000000021 0.000000678 0.000002139 -0.000001357 -0.000001160 -0.000002667 0.000000093 0.000000148 -0.000001405 -0.000000760 -0.000001953 -0.000001101 0.000000876 -0.000000140 -0.000000366 0.000000808 -0.000002652 0.000004614 0.000001124 -0.000000369 0.000000329 0.000000215 -0.000000298 -0.000000290 -0.000000255 -0.000000728 -0.000000111 -0.000001119 0.000000080 0.000000362 -0.000000148 0.000001085 0.000000434 -0.000000936 0.000000966 0.000000602 -0.000000022 0.000001812 -0.000000143 -0.000001657 -0.000000342 -0.000000038 -0.000000016 -0.000001202 -0.000000707 0.000001535 -0.000001207 -0.000000101 -0.000000161 0.000000508 0.000000455 0.000000027 -0.000001281 0.000000369 -0.000001268 -0.000000368 0.000000093 -0.000000552 -0.000000080 -0.000000288 0.000000544 0.000000229 -0.000001004 -0.000000487 0.000000424 0.000000176 0.000001460 -0.000001000 -0.000000509 0.000000649 -0.000000276 -0.000000061 0.000000048 0.000000199 0.000000928 0.000000841 0.000000349 -0.000000290 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2378,-.9337,.3859;-.5583,1.7427,-.8548;-1.0039,-.1566,3.2481;.6296,2.7275,.7905;-.4608,.8776,2.5151;-1.1797,-1.5019,.3549;.2427,-1.9178,.6703;-1.6546,-.2196,.6627;-2.0571,-2.4302,-.2093;1.6218,-.6817,-.9066;-2.9847,.1098,.3951;2.7361,.1714,-1.0301;-.7698,.8145,1.2743;-3.3866,-2.1033,-.463;-3.8521,-.826,-.1607;.9775,-1.1921,-2.033;3.1732,.4882,-2.3151;3.4131,.7109,.2022;1.4396,-.853,-3.3062;2.5367,-.0125,-3.4534;-.145,1.8829,.4176;.0513,2.6224,-1.819;-.6306,-.0152,4.6243;.3367,-2.0785,1.7466;.4853,-2.8563,.1593;-1.6915,-3.4218,-.458;-3.3395,1.1076,.6271;-4.0513,-2.8386,-.902;-4.883,-.5569,-.3597;.1057,-1.8225,-1.932;4.0333,1.1411,-2.4242;4.2968,1.293,-.066;2.7373,1.3519,.7739;3.7181,-.1027,.8662;.9301,-1.2481,-4.1779;2.8982,.2523,-4.4402;1.1203,2.4162,-1.8817;-.1088,3.6648,-1.5395;-.4334,2.3918,-2.7645;-1.081,-.8678,5.132;-1.023,.9184,5.0349;.4567,-.04,4.7314; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization kresoxim-methyl CONF5 gas EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2378,-.9337,.3859;-.5583,1.7427,-.8548;-1.0039,-.1566,3.2481;.6296,2.7275,.7905;-.4608,.8776,2.5151;-1.1797,-1.5019,.3549;.2427,-1.9178,.6703;-1.6546,-.2196,.6627;-2.0571,-2.4302,-.2093;1.6218,-.6817,-.9066;-2.9847,.1098,.3951;2.7361,.1714,-1.0301;-.7698,.8145,1.2743;-3.3866,-2.1033,-.463;-3.8521,-.826,-.1607;.9775,-1.1921,-2.033;3.1732,.4882,-2.3151;3.4131,.7109,.2022;1.4396,-.853,-3.3062;2.5367,-.0125,-3.4534;-.145,1.8829,.4176;.0513,2.6224,-1.819;-.6306,-.0152,4.6243;.3367,-2.0785,1.7466;.4853,-2.8563,.1593;-1.6915,-3.4218,-.458;-3.3395,1.1076,.6271;-4.0513,-2.8386,-.902;-4.883,-.5569,-.3597;.1057,-1.8225,-1.932;4.0333,1.1411,-2.4242;4.2968,1.293,-.066;2.7373,1.3519,.7739;3.7181,-.1027,.8662;.9301,-1.2481,-4.1779;2.8982,.2523,-4.4402;1.1203,2.4162,-1.8817;-.1088,3.6648,-1.5395;-.4334,2.3918,-2.7645;-1.081,-.8678,5.132;-1.023,.9184,5.0349;.4567,-.04,4.7314; Optimization kresoxim-methyl CONF5 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 41 42 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 0 0 0 0 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 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4281 1.3717 1.3452 1.4406 1.379 1.433 1.2052 1.2803 1.5152 1.4016 1.3963 1.0923 1.0958 1.3962 1.4921 1.3925 1.0857 1.4088 1.3944 1.3918 1.0841 1.3938 1.506 1.5053 1.3927 1.084 1.0839 1.3963 1.0806 1.397 1.0854 1.0917 1.093 1.0935 1.3898 1.0842 1.0838 1.0905 1.091 1.0873 1.0898 1.0928 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.6151 116.064 109.5036 112.5248 121.566 119.4387 118.9499 115.0579 103.7473 110.064 109.0463 110.2333 108.3241 119.7738 121.5436 118.6826 121.1638 119.2228 119.6126 114.5349 124.3757 121.083 120.7696 119.2015 120.0288 117.8057 120.052 122.1423 125.0714 114.6081 120.3147 119.6623 119.9979 120.3375 119.6758 119.9436 120.3801 119.6574 120.7172 119.5981 121.7965 118.5493 119.6541 110.7272 111.1079 110.8375 108.439 108.6731 106.9303 120.3102 119.2752 120.4138 119.3469 120.1554 120.4977 124.2799 109.6821 126.0236 109.7449 110.4847 105.2961 109.8351 110.2955 111.0998 105.2243 110.5843 110.5538 110.1773 110.351 109.869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -75.1748 165.7967 50.0794 -171.5443 9.3693 4.0881 -174.5969 63.6339 -57.6271 -177.6656 -179.3814 -179.2441 61.805 -60.1026 2.0315 -177.0955 -42.1411 73.8948 -167.3073 140.3363 -103.6278 15.1701 -177.9232 2.091 -0.3889 179.6254 177.3415 -2.9768 -0.2463 179.4354 0.7514 -179.3521 -179.2624 0.6341 -79.7197 99.3609 100.2944 -80.625 0.5263 179.9733 -179.1542 0.2928 -179.128 0.7948 -0.0084 179.9144 178.9275 0.8375 -0.1021 -178.1921 -0.4717 179.7867 179.6326 -0.109 0.1562 -179.7414 -179.7649 0.3376 175.9187 -63.5118 55.2341 -4.162 116.4075 -124.8466 -178.5956 2.7478 2.232 -176.4245 -0.1652 179.5753 -179.6103 0.1302 0.0681 -179.6029 178.1796 -1.4914 -0.191 179.9085 179.7055 -0.195 0.0751 179.9752 179.7424 -0.3575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00155 0.00208 0.00306 0.00430 0.00506 0.01055 0.01605 0.01654 0.01695 0.01699 0.01723 0.01816 0.01974 0.02084 0.02162 0.02217 0.02367 0.02407 0.02427 0.02463 0.02652 0.02698 0.02728 0.02819 0.02847 0.03144 0.04825 0.05548 0.05744 0.05837 0.06065 0.06319 0.08217 0.08255 0.08382 0.08435 0.08446 0.10073 0.10399 0.11061 0.11091 0.11671 0.11875 0.12163 0.12230 0.12258 0.12510 0.12564 0.12732 0.12951 0.14661 0.15160 0.16064 0.16817 0.17651 0.18118 0.18485 0.18680 0.18771 0.18799 0.18901 0.18948 0.19167 0.19301 0.19324 0.19518 0.20253 0.21776 0.22409 0.22778 0.23482 0.23962 0.25517 0.27640 0.28650 0.28696 0.29090 0.31013 0.31901 0.32126 0.32795 0.33133 0.33186 0.33562 0.33722 0.33886 0.34049 0.34152 0.34270 0.34601 0.34755 0.35036 0.35248 0.35415 0.35533 0.35553 0.35605 0.35698 0.35759 0.36168 0.36330 0.36780 0.38377 0.40256 0.40655 0.41433 0.43197 0.45645 0.45711 0.46299 0.46408 0.46915 0.47607 0.50198 0.50428 0.55766 0.71840 0.85986 1.12844 Angle between quadratic step and forces= 74.58 degrees. 1 2 0.00036899 0.00000014 0.00000013 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 R42 R43 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 2.69869 2.59221 2.54208 2.72227 2.60589 2.70789 2.27743 2.41941 2.86330 2.64868 2.63866 2.06418 2.07080 2.63842 2.81962 2.63142 2.05174 2.66225 2.63496 2.63006 2.04859 2.63384 2.84592 2.84464 2.63177 2.04855 2.04827 2.63854 2.04201 2.63986 2.05105 2.06293 2.06539 2.06650 2.62630 2.04890 2.04805 2.06079 2.06168 2.05469 2.05944 2.06510 2.06517 2.10513 2.02570 1.91120 1.96393 2.12173 2.08460 2.07607 2.00814 1.81073 1.92098 1.90322 1.92393 1.89061 2.09045 2.12134 2.07140 2.11471 2.08083 2.08763 1.99901 2.17077 2.11330 2.10783 2.08046 2.09490 2.05610 2.09530 2.13178 2.18291 2.00029 2.09989 2.08850 2.09436 2.10029 2.08874 2.09341 2.10103 2.08842 2.10691 2.08738 2.12575 2.06908 2.08836 1.93255 1.93920 1.93448 1.89262 1.89670 1.86629 2.09981 2.08174 2.10162 2.08300 2.09711 2.10308 2.16909 1.91431 2.19953 1.91541 1.92832 1.83776 1.91698 1.92502 1.93906 1.83651 1.93006 1.92953 1.92296 1.92599 1.91758 -1.31205 2.89370 0.87405 -2.99401 0.16352 0.07135 -3.04729 1.11062 -1.00578 -3.10085 -3.13080 -3.12840 1.07870 -1.04899 0.03546 -3.09090 -0.73550 1.28971 -2.92006 2.44933 -1.80865 0.26477 -3.10535 0.03650 -0.00679 3.13505 3.09519 -0.05195 -0.00430 3.13174 0.01311 -3.13028 -3.12872 0.01107 -1.39137 1.73418 1.75047 -1.40717 0.00918 3.14113 -3.12683 0.00511 -3.12637 0.01387 -0.00015 3.14010 3.12287 0.01462 -0.00178 -3.11004 -0.00823 3.13787 3.13518 -0.00190 0.00273 -3.13708 -3.13749 0.00589 3.07036 -1.10849 0.96402 -0.07264 2.03169 -2.17898 -3.11708 0.04796 0.03896 -3.07919 -0.00288 3.13418 -3.13479 0.00227 0.00119 -3.13466 3.10982 -0.02603 -0.00333 3.14000 3.13645 -0.00340 0.00131 3.14116 3.13710 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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1.99901 2.17077 2.11329 2.10783 2.08047 2.09489 2.05610 2.09530 2.13178 2.18291 2.00028 2.09990 2.08850 2.09436 2.10029 2.08874 2.09341 2.10103 2.08842 2.10692 2.08737 2.12575 2.06908 2.08835 1.93256 1.93921 1.93449 1.89261 1.89670 1.86627 2.09981 2.08174 2.10162 2.08299 2.09710 2.10309 2.16909 1.91431 2.19953 1.91545 1.92831 1.83776 1.91698 1.92500 1.93906 1.83651 1.93006 1.92952 1.92295 1.92600 1.91758 -1.31205 2.89370 0.87405 -2.99409 0.16350 0.07138 -3.04725 1.10982 -1.00660 -3.10166 -3.13069 -3.12798 1.07913 -1.04856 0.03544 -3.09089 -0.73554 1.28966 -2.92009 2.44925 -1.80874 0.26469 -3.10541 0.03642 -0.00681 3.13503 3.09524 -0.05190 -0.00430 3.13175 0.01313 -3.13027 -3.12869 0.01109 -1.39114 1.73438 1.75069 -1.40697 0.00920 3.14114 -3.12682 0.00511 -3.12633 0.01386 -0.00015 3.14004 3.12284 0.01458 -0.00177 -3.11003 -0.00824 3.13788 3.13519 -0.00188 0.00272 -3.13708 -3.13744 0.00594 3.07005 -1.10880 0.96370 -0.07300 2.03134 -2.17935 -3.11740 0.04765 0.03865 -3.07948 -0.00290 3.13415 -3.13480 0.00225 0.00118 -3.13467 3.10981 -0.02603 -0.00333 3.13999 3.13645 -0.00341 0.00131 3.14117 3.13709 -0.00623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001879 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.068964e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2024.8303539005 42 42 42 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 -0.0494464546 0.000000 3.453766 0.000000 3.717640 4.543075 0.000000 3.733387 2.255716 4.126254 0.000000 3.270986 3.480625 1.378978 2.754216 0.000000 2.483575 3.518058 3.195537 4.620763 3.293256 0.000000 1.428088 4.045572 3.361667 4.662946 3.422332 1.515191 0.000000 2.992085 2.712054 2.666789 3.730904 2.461860 1.401623 2.546332 0.000000 3.667391 4.480596 4.269863 5.900827 4.572945 1.396319 2.514995 2.410168 0.000000 1.371739 3.260857 4.942816 3.935430 4.298483 3.180013 2.432360 3.662117 4.132476 0.000000 4.349581 3.180563 3.483435 4.480195 3.384449 2.420214 3.821461 1.396192 2.770850 4.851921 0.000000 2.339086 3.654131 5.691899 3.779633 4.825700 4.477899 3.670550 4.721937 5.515095 1.408801 5.896001 0.000000 2.806411 2.332296 2.212105 2.419151 1.280296 2.525665 2.975801 1.492077 3.792867 3.565810 2.485028 4.244458 0.000000 4.844994 4.790036 4.820707 6.406119 5.129866 2.429212 3.806709 2.795581 1.392485 5.225137 2.407449 6.556193 4.287109 0.000000 5.120300 4.234260 4.492244 5.798113 4.643648 2.804339 4.318589 2.423754 2.407901 5.526369 1.391770 6.719745 3.775028 1.392671 0.000000 2.446590 3.515616 5.734820 4.843182 5.199795 3.232918 2.893884 3.891101 3.750712 1.394363 4.826005 2.440760 4.244760 4.726677 5.192793 0.000000 3.614274 4.198820 6.986578 4.596650 6.057098 5.480569 4.825835 5.716255 6.348742 2.399832 6.738549 1.393767 5.342069 7.292260 7.464779 2.779109 0.000000 2.733217 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3.454001 6.151140 5.825103 6.949181 7.929524 6.036042 8.238980 8.676451 4.640586 6.995573 0.000000 1.993486 4.708539 2.783085 4.908988 3.156767 2.137559 1.092315 2.931916 3.111185 3.262232 4.200944 4.304564 3.133228 4.329731 4.770033 3.934736 5.579499 4.430587 5.315021 6.012337 4.206131 5.907130 3.670730 0.000000 2.077022 4.823733 4.364276 5.621264 4.515200 2.155248 1.095823 3.432937 2.604066 2.675191 4.571119 3.955720 4.036520 3.993297 4.799788 2.796127 4.953051 4.615053 4.115079 5.034554 4.787952 5.841132 5.408667 1.773872 0.000000 3.934945 5.302227 4.986944 6.690356 5.370198 2.146811 2.697492 3.392850 1.085733 4.322897 3.856531 5.730816 4.668687 2.147548 3.390402 3.817914 6.511680 6.600941 4.951319 6.202691 5.594526 6.436059 6.209712 3.283079 2.332274 0.000000 5.017605 3.214688 3.731292 4.290024 3.450284 3.398257 4.689025 2.145098 3.854886 5.492542 1.084070 6.366717 2.666038 3.391239 2.149958 5.567876 7.173184 6.777564 6.492668 7.241147 3.293873 4.446952 4.957436 4.991927 5.528168 4.940542 0.000000 5.767301 5.761192 5.805416 7.467078 6.195039 3.407695 4.664601 3.879603 2.150256 6.069273 3.393126 7.425978 5.371151 1.084048 2.154018 5.411068 8.078194 8.338803 6.314563 7.609075 6.268443 6.891697 7.086083 5.181465 4.659130 2.470982 4.291567 0.000000 6.177579 4.923049 5.312654 6.519186 5.466171 3.888213 5.402439 3.403189 3.393812 6.528967 2.148910 7.683154 4.633486 2.154340 1.083896 6.127782 8.355719 8.411264 6.981820 8.057255 5.385727 6.048595 6.573981 5.830792 5.863106 4.289890 2.475301 2.488379 0.000000 2.728451 3.783089 5.553390 5.328166 5.233426 2.642946 2.607680 3.521463 2.831077 2.156661 4.324424 3.421656 4.242763 3.799187 4.449198 1.080585 3.859386 4.680989 2.146530 3.391149 4.394745 4.446708 6.840634 3.694787 2.363591 2.821499 5.196568 4.401663 5.381632 0.000000 4.473977 4.889556 7.696221 4.943310 6.683065 6.471789 5.770705 6.613069 7.399478 3.382454 7.633134 2.136946 6.070906 8.332335 8.436377 3.864469 1.085367 2.732724 3.388372 2.151704 5.107281 4.291499 8.530559 6.436318 5.936477 7.580205 7.979298 9.138696 9.308396 4.944746 0.000000 3.810526 4.939276 6.417268 4.029818 5.428548 6.162864 5.223693 6.183711 7.365756 3.429580 7.391425 2.150217 5.262705 8.409983 8.420438 4.589375 2.639877 1.091653 4.823656 4.034482 4.506791 4.781668 6.927430 5.507721 5.638728 7.631742 7.669872 9.352002 9.368977 5.545586 2.377775 0.000000 2.760945 3.696823 4.732109 2.516925 3.672081 4.864394 4.113893 4.665895 6.185159 2.864276 5.867495 2.155945 3.583144 7.139353 7.002605 4.176982 3.237005 1.092956 4.815876 4.446585 2.952356 3.943597 5.294961 4.298402 4.812263 6.627209 6.083400 8.151891 7.937102 4.931911 3.457215 1.772293 0.000000 2.659566 4.965431 5.289021 4.189883 4.598189 5.119385 3.925723 5.377887 6.318748 2.805848 6.722778 2.153023 4.598890 7.499790 7.673738 4.135561 3.281273 1.093545 4.812812 4.479137 4.366677 5.299277 5.748275 4.014074 4.304999 6.483380 7.164620 8.424695 8.699962 4.882309 3.531725 1.775377 1.756842 0.000000 4.584928 4.711939 7.750856 6.370269 7.158841 5.006100 4.942202 5.582918 5.105862 3.391177 6.171018 3.896779 6.072067 5.758953 6.259781 2.146078 3.393503 5.402589 1.084231 2.152366 5.663666 4.617092 9.024055 6.011729 4.647035 5.043317 6.845865 6.170506 6.989137 2.460293 4.291078 5.890640 5.877579 5.875999 0.000000 5.239745 5.198375 8.631479 6.215544 7.749194 6.534447 6.154496 6.854907 7.046338 3.871383 7.616354 3.414879 6.813651 7.801669 8.064932 3.401399 2.155730 4.693314 2.152878 1.083783 5.959670 4.537920 9.730812 7.090160 6.053163 7.100883 8.081895 8.388572 8.823396 4.288741 2.478398 4.708805 5.331221 5.381068 2.488689 0.000000 4.046954 2.079881 6.119320 2.734687 4.919317 5.063972 5.105515 4.595821 6.031593 3.286227 5.230156 2.893962 4.012325 6.538438 6.180504 3.614227 2.849435 3.536652 3.580287 3.221004 2.678102 1.090522 7.162797 5.829354 5.689316 6.634434 5.281680 7.437634 6.869931 4.358699 3.225785 3.827317 3.286316 4.543640 4.328434 3.793249 0.000000 5.164025 2.089379 6.190748 2.617797 4.932863 5.606290 6.014348 4.725246 6.535620 4.721004 4.965034 4.533968 4.059455 6.721179 6.006735 5.001282 4.632921 4.915643 5.092069 4.917752 2.647038 1.090994 7.197751 6.632000 6.764929 7.341328 4.655180 7.631797 6.481368 5.505512 4.930414 5.215929 4.336133 5.884511 5.672448 5.394507 1.785191 0.000000 4.876187 2.020850 6.555214 3.725712 5.492589 5.044630 5.552258 4.478427 5.693588 4.137882 4.658285 4.240761 4.348944 5.850161 5.368562 3.920435 4.102828 5.140323 3.785530 3.882882 3.235427 1.087293 7.773489 6.397447 6.077456 6.379727 4.647291 6.626862 5.854652 4.329425 4.650985 5.555555 4.863680 6.053107 4.135866 4.299376 1.787178 1.796259 0.000000 5.282695 6.552158 2.015245 5.890830 3.206130 4.820094 4.770951 4.552431 5.650077 6.618570 5.197965 7.322739 4.220080 6.176302 5.974437 7.461973 8.683139 6.855142 8.806711 9.355698 5.537950 7.860091 1.089811 3.864845 5.579951 6.176102 5.412709 7.008270 6.686671 7.226426 9.342860 7.785219 6.204792 6.466446 9.532219 10.426714 8.051314 8.124047 8.567399 0.000000 5.491318 5.965251 2.085352 4.900914 2.582036 5.271156 5.356858 4.561829 6.307420 6.697555 5.101934 7.174493 3.770514 6.704020 6.167709 7.642760 8.474416 6.563351 8.875614 9.251443 4.797983 7.143771 1.092804 4.652260 6.347858 7.032517 4.982969 7.650602 6.795426 7.571321 9.014124 7.379690 5.699432 6.395295 9.663482 10.276021 7.394377 7.183423 7.959221 1.789829 0.000000 4.504692 5.951020 2.085007 4.818718 2.568188 4.895858 4.479372 4.587467 6.036774 5.792845 5.538042 6.199655 3.766454 6.783105 6.566326 6.881600 7.570462 5.460603 8.138232 8.445027 4.761186 7.082437 1.092842 3.616518 5.370012 6.556054 5.707303 7.738829 7.395936 6.906695 8.086428 6.287960 4.774938 5.057780 9.003271 9.495517 7.085698 7.305514 7.930653 1.791752 1.788942 0.000000 C18H19NO4 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 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,.3778,-1.4689;-.4263,.0482,1.9682;2.9229,1.5851,-.6888;-.3423,2.2901,1.7335;1.8822,1.9164,.153;1.322,-1.177,-.828;.5577,-.4604,-1.9227;1.681,-.5283,.3614;1.7246,-2.4994,-1.0249;-1.6864,-.1665,-1.0317;2.4229,-1.2115,1.327;-2.7096,.7716,-.7915;1.2887,.8863,.6282;2.4757,-3.1743,-.066;2.825,-2.5272,1.1167;-1.8918,-1.528,-.8116;-3.9337,.2938,-.327;-2.4617,2.2369,-1.0353;-3.1297,-1.9732,-.3436;-4.1542,-1.0666,-.0987;.1006,1.1938,1.4998;-1.6467,.1749,2.7231;3.5482,2.7811,-1.1703;1.2318,.2298,-2.4349;.1807,-1.1819,-2.6564;1.4411,-3.0091,-1.9406;2.6865,-.7043,2.2481;2.7779,-4.201,-.2382;3.4035,-3.0437,1.8739;-1.0939,-2.2393,-.97;-4.7319,1.0056,-.142;-3.3726,2.8155,-.8704;-1.6835,2.6204,-.3705;-2.1186,2.4083,-2.0594;-3.2806,-3.0325,-.1685;-5.1164,-1.4088,.2642;-2.4372,.5673,2.0823;-1.5001,.8371,3.5777;-1.8898,-.8342,3.0469;4.3438,2.4413,-1.8331;3.9682,3.3557,-.341;2.8306,3.3942,-1.7211; 0.3674940 0.2354046 0.2004731 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970989848 -1053.26970989826 0.000000000214 -1053.26970990 2 1.048977541176e+03 -6.506883458223e+03 2.379855299703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.47% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.89D+02 6.38D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 8.56D+01 1.39D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.87D-01 7.03D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.41D-03 4.97D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 7.97D-06 2.56D-04. 115 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-08 6.16D-06. 49 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.36D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.82D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 797 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.797 -3.463 249.386 -14.082 -8.496 190.448 353.378 -7.328 406.050 -25.699 -10.538 308.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89159S Tue Oct 8 01:53:31 2024 -19.18460 -19.17148 -19.15662 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16820 -10.15421 -1.11703 -1.11028 -1.07195 -1.02499 -0.90418 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70500 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47815 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38728 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33239 -0.32349 -0.31043 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 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5.04461 5.11421 5.14134 5.22153 5.25733 5.43958 5.47443 5.49024 5.66324 5.80854 5.83568 5.91512 23.63150 23.66245 23.87509 23.88141 23.91421 23.92040 23.94303 23.94926 23.96975 23.98423 23.99523 24.00968 24.07924 24.09076 24.10336 24.10717 24.18631 24.19744 35.58438 49.91173 49.94308 50.00122 50.06229 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 41 42 O O O O N C C C C 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 H -0.010588 0.085458 0.098287 -0.155447 -0.037870 0.460178 -0.472445 0.335613 -0.144360 0.019011 -0.279169 0.392641 -0.460641 -0.232060 -0.318193 -0.211058 -0.253437 -0.496137 -0.355198 -0.195438 -0.143844 -0.197623 -0.217714 0.201172 0.143042 0.110617 0.118448 0.127781 0.130003 0.136979 0.113234 0.133731 0.195776 0.158220 0.120057 0.119372 0.194833 0.160447 0.157731 0.158075 0.155445 0.155071 -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 23 O O O O N C C C C C C C C C C C C C C C C C C -0.010588 0.085458 0.098287 -0.155447 -0.037870 0.460178 -0.128231 0.335613 -0.033743 0.019011 -0.160720 0.392641 -0.460641 -0.104280 -0.188190 -0.074079 -0.140203 -0.008411 -0.235140 -0.076067 -0.143844 0.315388 0.250878 0.00000 5.64072882e-01 -1.01200057e+00 -2.77046607e-01 2.52797077e+02 -3.46314172e+00 2.49386250e+02 -1.40815871e+01 -8.49592640e+00 1.90447757e+02 -5.1234 -0.7029 -0.0006 0.0005 0.0008 1.4591 18.1922 28.0500 40.8605 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1184 28.0370 40.8578 60.1236 69.5664 74.2009 95.0323 106.4340 119.8632 130.0992 136.8893 145.3274 159.1032 177.9992 181.9901 201.1078 233.3190 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 294.1968999999998 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oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF5 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 41 42 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 0 0 0 0 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 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2024.8303539005 42 42 42 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 -0.0494464546 0.000000 3.453766 0.000000 3.717640 4.543075 0.000000 3.733387 2.255716 4.126254 0.000000 3.270986 3.480625 1.378978 2.754216 0.000000 2.483575 3.518058 3.195537 4.620763 3.293256 0.000000 1.428088 4.045572 3.361667 4.662946 3.422332 1.515191 0.000000 2.992085 2.712054 2.666789 3.730904 2.461860 1.401623 2.546332 0.000000 3.667391 4.480596 4.269863 5.900827 4.572945 1.396319 2.514995 2.410168 0.000000 1.371739 3.260857 4.942816 3.935430 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,.3778,-1.4689;-.4263,.0482,1.9682;2.9229,1.5851,-.6888;-.3423,2.2901,1.7335;1.8822,1.9164,.153;1.322,-1.177,-.828;.5577,-.4604,-1.9227;1.681,-.5283,.3614;1.7246,-2.4994,-1.0249;-1.6864,-.1665,-1.0317;2.4229,-1.2115,1.327;-2.7096,.7716,-.7915;1.2887,.8863,.6282;2.4757,-3.1743,-.066;2.825,-2.5272,1.1167;-1.8918,-1.528,-.8116;-3.9337,.2938,-.327;-2.4617,2.2369,-1.0353;-3.1297,-1.9732,-.3436;-4.1542,-1.0666,-.0987;.1006,1.1938,1.4998;-1.6467,.1749,2.7231;3.5482,2.7811,-1.1703;1.2318,.2298,-2.4349;.1807,-1.1819,-2.6564;1.4411,-3.0091,-1.9406;2.6865,-.7043,2.2481;2.7779,-4.201,-.2382;3.4035,-3.0437,1.8739;-1.0939,-2.2393,-.97;-4.7319,1.0056,-.142;-3.3726,2.8155,-.8704;-1.6835,2.6204,-.3705;-2.1186,2.4083,-2.0594;-3.2806,-3.0325,-.1685;-5.1164,-1.4088,.2642;-2.4372,.5673,2.0823;-1.5001,.8371,3.5777;-1.8898,-.8342,3.0469;4.3438,2.4413,-1.8331;3.9682,3.3557,-.341;2.8306,3.3942,-1.7211; 0.3674940 0.2354046 0.2004731 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970989836 -1053.26970989843 -0.000000000075 -1053.26970990 2 1.048977541227e+03 -6.506883460096e+03 2.379855301524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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. PT989.400S Tue Oct 8 01:55:36 2024 -19.18460 -19.17148 -19.15662 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16820 -10.15421 -1.11703 -1.11028 -1.07195 -1.02499 -0.90418 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70500 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47815 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38728 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33239 -0.32349 -0.31043 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22475 -0.06121 -0.03102 -0.02836 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02226 0.02584 0.02848 0.03076 0.03623 0.03979 0.04732 0.05014 0.05212 0.05739 0.05913 0.06209 0.06796 0.07193 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2.71112 2.72378 2.72819 2.74503 2.74874 2.75932 2.76443 2.77015 2.77272 2.78073 2.78949 2.80278 2.80636 2.81171 2.82042 2.82470 2.83557 2.83990 2.84998 2.86082 2.86379 2.86946 2.88231 2.89779 2.90913 2.91967 2.92384 2.93076 2.93865 2.95198 2.98045 2.99488 3.00846 3.01041 3.02554 3.03072 3.04605 3.06783 3.08119 3.10502 3.10870 3.12617 3.13996 3.14666 3.17059 3.18256 3.19108 3.21092 3.22486 3.23432 3.25165 3.26430 3.27832 3.32281 3.33248 3.36511 3.39143 3.40204 3.40890 3.41283 3.44029 3.44959 3.53082 3.55070 3.55860 3.58963 3.59803 3.63690 3.65032 3.67975 3.72613 3.77960 3.78101 3.79073 3.80945 3.82089 3.82477 3.86476 3.86956 3.89131 3.97192 4.01381 4.03493 4.04492 4.05784 4.07272 4.09441 4.11754 4.13294 4.17037 4.18730 4.22774 4.24909 4.29585 4.34995 4.37476 4.39389 4.72763 4.85223 4.85614 5.04461 5.11421 5.14134 5.22153 5.25733 5.43958 5.47443 5.49024 5.66324 5.80854 5.83568 5.91512 23.63150 23.66245 23.87509 23.88141 23.91421 23.92040 23.94303 23.94926 23.96975 23.98423 23.99523 24.00968 24.07924 24.09076 24.10336 24.10717 24.18631 24.19744 35.58438 49.91173 49.94308 50.00122 50.06229 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 41 42 O O O O N C C C C 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 H -0.010588 0.085458 0.098287 -0.155447 -0.037870 0.460178 -0.472445 0.335613 -0.144360 0.019011 -0.279169 0.392641 -0.460641 -0.232060 -0.318193 -0.211058 -0.253437 -0.496137 -0.355198 -0.195438 -0.143844 -0.197623 -0.217714 0.201172 0.143042 0.110617 0.118448 0.127781 0.130003 0.136979 0.113234 0.133731 0.195776 0.158220 0.120057 0.119372 0.194833 0.160447 0.157731 0.158075 0.155445 0.155071 -0.00000 1.4337 -2.5722 -0.7042 3.0279 -125.5043 -133.1128 -128.8558 1.7153 -5.9060 -5.9967 3.6533 -3.9551 0.3018 1.7153 -5.9060 -5.9967 15.0558 -14.8664 18.0331 32.6549 31.3883 21.2498 21.8926 1.9116 -26.3381 -8.2860 -4449.5225 -2450.8260 -1392.8239 101.7257 -106.4102 33.2536 -59.2776 -65.0393 -10.2061 -1034.5440 -994.5693 -670.0893 -80.7090 -29.7860 7.2317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction kresoxim-methyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2697099 RMSD=5.970e-10 Dipole=-0.8002587,-0.8541681,-0.2214974 Quadrupole=-1.0699228,-3.6738375,4.7437603,0.3807703,-0.0717032,-5.4862718 PG=C01 [X(C18H19N1O4)] 0 1.2377864394 -0.9337075398 0.3859205383 0 -0.5583226765 1.7426695666 -0.8548435629 0 -1.0038708862 -0.1565770291 3.2480675272 0 0.6296094399 2.7275242394 0.7904928621 0 -0.4607637186 0.877559475 2.5151438344 0 -1.1797210677 -1.5018968359 0.354860756 0 0.2427216137 -1.9177885809 0.67028772 0 -1.6546254451 -0.2196057959 0.662664661 0 -2.0570651703 -2.4301889692 -0.2092726504 0 1.6217785764 -0.6817194449 -0.9066425447 0 -2.9847448375 0.1098441089 0.3950904458 0 2.7360760793 0.1714008516 -1.0301261864 0 -0.7698366178 0.8144755153 1.274316265 0 -3.3866479014 -2.1032982002 -0.4629792976 0 -3.8521139205 -0.8259977816 -0.1606925476 0 0.9775294548 -1.1920522297 -2.0330307645 0 3.1731500436 0.4881621014 -2.3151226932 0 3.4131251021 0.7108646163 0.2021906913 0 1.4396364177 -0.8529651442 -3.3062160669 0 2.5366663893 -0.0125262564 -3.4534038625 0 -0.1449952952 1.8829221317 0.4175880723 0 0.0513011312 2.6224406415 -1.8189899618 0 -0.6305847613 -0.015185629 4.6243008995 0 0.3367468413 -2.0785380442 1.7466102361 0 0.4853223702 -2.8563248262 0.1592865606 0 -1.691527595 -3.4218215194 -0.4579978811 0 -3.3394593131 1.1076158617 0.6271161828 0 -4.0513011942 -2.838620073 -0.9019532403 0 -4.8830420704 -0.5569080244 -0.3597104218 0 0.1057452138 -1.8224962026 -1.9320484898 0 4.0332832133 1.1410680223 -2.4242348825 0 4.2967791588 1.2930481969 -0.0659973418 0 2.7372624222 1.3518654256 0.7739252509 0 3.7181386668 -0.1027371498 0.8661625979 0 0.9300532115 -1.2481029957 -4.1778517769 0 2.898157732 0.2523350011 -4.4401962335 0 1.1203007542 2.4161835124 -1.8817354115 0 -0.108820108 3.6648129851 -1.539544211 0 -0.4334340984 2.3917872653 -2.7645250592 0 -1.0810051295 -0.8678294074 5.1320484116 0 -1.0230435118 0.9184200945 5.0348821253 0 0.4567106855 -0.0399946217 4.7314299545 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2378,-.9337,.3859;-.5583,1.7427,-.8548;-1.0039,-.1566,3.2481;.6296,2.7275,.7905;-.4608,.8776,2.5151;-1.1797,-1.5019,.3549;.2427,-1.9178,.6703;-1.6546,-.2196,.6627;-2.0571,-2.4302,-.2093;1.6218,-.6817,-.9066;-2.9847,.1098,.3951;2.7361,.1714,-1.0301;-.7698,.8145,1.2743;-3.3866,-2.1033,-.463;-3.8521,-.826,-.1607;.9775,-1.1921,-2.033;3.1732,.4882,-2.3151;3.4131,.7109,.2022;1.4396,-.853,-3.3062;2.5367,-.0125,-3.4534;-.145,1.8829,.4176;.0513,2.6224,-1.819;-.6306,-.0152,4.6243;.3367,-2.0785,1.7466;.4853,-2.8563,.1593;-1.6915,-3.4218,-.458;-3.3395,1.1076,.6271;-4.0513,-2.8386,-.902;-4.883,-.5569,-.3597;.1057,-1.8225,-1.932;4.0333,1.1411,-2.4242;4.2968,1.293,-.066;2.7373,1.3519,.7739;3.7181,-.1027,.8662;.9301,-1.2481,-4.1779;2.8982,.2523,-4.4402;1.1203,2.4162,-1.8817;-.1088,3.6648,-1.5395;-.4334,2.3918,-2.7645;-1.081,-.8678,5.132;-1.023,.9184,5.0349;.4567,-.04,4.7314; oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF5 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 41 42 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 0 0 0 0 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 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2024.8303539005 42 42 42 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 -0.0494464546 0.000000 3.453766 0.000000 3.717640 4.543075 0.000000 3.733387 2.255716 4.126254 0.000000 3.270986 3.480625 1.378978 2.754216 0.000000 2.483575 3.518058 3.195537 4.620763 3.293256 0.000000 1.428088 4.045572 3.361667 4.662946 3.422332 1.515191 0.000000 2.992085 2.712054 2.666789 3.730904 2.461860 1.401623 2.546332 0.000000 3.667391 4.480596 4.269863 5.900827 4.572945 1.396319 2.514995 2.410168 0.000000 1.371739 3.260857 4.942816 3.935430 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5.356858 4.561829 6.307420 6.697555 5.101934 7.174493 3.770514 6.704020 6.167709 7.642760 8.474416 6.563351 8.875614 9.251443 4.797983 7.143771 1.092804 4.652260 6.347858 7.032517 4.982969 7.650602 6.795426 7.571321 9.014124 7.379690 5.699432 6.395295 9.663482 10.276021 7.394377 7.183423 7.959221 1.789829 0.000000 4.504692 5.951020 2.085007 4.818718 2.568188 4.895858 4.479372 4.587467 6.036774 5.792845 5.538042 6.199655 3.766454 6.783105 6.566326 6.881600 7.570462 5.460603 8.138232 8.445027 4.761186 7.082437 1.092842 3.616518 5.370012 6.556054 5.707303 7.738829 7.395936 6.906695 8.086428 6.287960 4.774938 5.057780 9.003271 9.495517 7.085698 7.305514 7.930653 1.791752 1.788942 0.000000 C18H19NO4 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 0 0 294.1968999999998 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0.3674940 0.2354046 0.2004731 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970989836 -1053.26970989835 0.000000000010 -1053.26970990 2 1.048977541227e+03 -6.506883460096e+03 2.379855301524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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 3.7890 327.22 0.0115 0.000 83 84 0.70516 -1053.13046669 2 Singlet-A 4.3395 285.71 0.0070 0.000 77 84 0.16697 78 84 0.13824 79 84 0.17037 81 84 0.57867 82 84 0.27987 3 Singlet-A 4.5559 272.14 0.0076 0.000 81 84 -0.26217 82 84 0.63674 4 Singlet-A 4.6132 268.76 0.0014 0.000 83 85 0.69220 5 Singlet-A 4.7259 262.35 0.0032 0.000 83 86 0.69509 6 Singlet-A 4.7900 258.84 0.0008 0.000 78 84 -0.12959 79 84 -0.13507 80 84 0.65211 81 84 0.15320 7 Singlet-A 4.8916 253.46 0.0045 0.000 77 84 -0.22814 78 84 0.64234 80 84 0.13606 8 Singlet-A 5.0333 246.33 0.0234 0.000 82 88 -0.20161 82 89 0.22254 83 87 0.61151 83 88 -0.10579 9 Singlet-A 5.1043 242.90 0.0026 0.000 77 84 0.63032 78 84 0.17662 80 84 0.10057 81 84 -0.18934 10 Singlet-A 5.1983 238.51 0.0014 0.000 79 85 -0.10567 80 85 0.39600 80 86 0.21289 81 85 -0.23460 81 86 0.38361 82 86 0.23510 PT33091.100S Tue Oct 8 03:04:52 2024 -19.18460 -19.17148 -19.15662 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16820 -10.15421 -1.11703 -1.11028 -1.07195 -1.02499 -0.90418 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70500 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47815 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38728 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33239 -0.32349 -0.31043 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22475 -0.06121 -0.03102 -0.02836 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02226 0.02584 0.02848 0.03076 0.03623 0.03979 0.04732 0.05014 0.05212 0.05739 0.05913 0.06209 0.06796 0.07193 0.07399 0.07844 0.07969 0.08610 0.08705 0.09167 0.09734 0.10012 0.10553 0.10680 0.11078 0.11459 0.11919 0.12185 0.12664 0.12872 0.13241 0.13664 0.13765 0.13919 0.14156 0.14363 0.14804 0.15163 0.15518 0.15881 0.15939 0.16152 0.16577 0.16919 0.17281 0.17672 0.17926 0.18262 0.18487 0.18695 0.18774 0.19138 0.19328 0.19594 0.19741 0.19917 0.20285 0.20716 0.20885 0.20994 0.21325 0.21454 0.21754 0.22115 0.22416 0.22477 0.22977 0.23298 0.23656 0.23892 0.24418 0.24601 0.24822 0.24896 0.25235 0.25626 0.26053 0.26306 0.26809 0.27098 0.27519 0.27827 0.27994 0.28755 0.29060 0.29307 0.29705 0.30107 0.30231 0.30491 0.30896 0.31113 0.31484 0.31852 0.32873 0.33058 0.33506 0.34044 0.34533 0.34773 0.35107 0.35355 0.35624 0.36045 0.36590 0.36741 0.37205 0.37636 0.37912 0.38337 0.39042 0.39233 0.39807 0.40017 0.41369 0.41832 0.42271 0.42831 0.43752 0.44353 0.45407 0.46089 0.47385 0.47554 0.47886 0.48656 0.49913 0.50214 0.51029 0.51610 0.52256 0.52802 0.53285 0.53635 0.54118 0.54575 0.54983 0.55844 0.56098 0.56422 0.56888 0.57163 0.57943 0.59025 0.59281 0.59655 0.60132 0.60665 0.61433 0.61672 0.62739 0.63796 0.64447 0.64913 0.65417 0.65622 0.66494 0.66548 0.67074 0.67356 0.68586 0.68833 0.69084 0.69686 0.70236 0.70567 0.70814 0.71210 0.71889 0.72172 0.72549 0.73131 0.73951 0.74554 0.75316 0.75365 0.75806 0.76654 0.77128 0.77378 0.78098 0.78286 0.78515 0.78939 0.80070 0.81101 0.81914 0.82722 0.82980 0.83299 0.84306 0.84720 0.85467 0.85602 0.86625 0.87689 0.88906 0.89965 0.90656 0.92074 0.92692 0.93408 0.94117 0.94587 0.95578 0.95666 0.96274 0.97500 0.98489 0.99610 1.00018 1.01131 1.01831 1.03035 1.03208 1.03619 1.04480 1.05622 1.06053 1.06670 1.07476 1.08516 1.09061 1.09445 1.10446 1.11847 1.12857 1.13809 1.14387 1.15834 1.16324 1.17445 1.19038 1.20274 1.20687 1.20893 1.22547 1.23956 1.25146 1.27567 1.29111 1.29364 1.30275 1.30880 1.32952 1.33868 1.34613 1.36986 1.37613 1.38936 1.40057 1.41384 1.41734 1.42719 1.43426 1.44435 1.45095 1.46247 1.46864 1.48784 1.49481 1.49757 1.51404 1.51788 1.52336 1.53423 1.54236 1.54788 1.55067 1.55182 1.56015 1.56573 1.57015 1.57378 1.58127 1.58485 1.58754 1.59214 1.60269 1.60525 1.61720 1.62677 1.62931 1.63832 1.65774 1.66419 1.66660 1.67570 1.68579 1.68923 1.70026 1.71373 1.71634 1.72544 1.73631 1.73864 1.74971 1.75096 1.76218 1.76801 1.77333 1.78281 1.78423 1.79410 1.80701 1.81234 1.82582 1.82683 1.83529 1.84606 1.85151 1.86005 1.86836 1.87995 1.89264 1.90134 1.90596 1.92331 1.92560 1.93249 1.93496 1.94444 1.95061 1.96047 1.96371 1.96679 1.97822 1.98539 1.99435 1.99798 2.00970 2.02976 2.03931 2.04364 2.05249 2.06598 2.07261 2.08265 2.10302 2.11674 2.11722 2.12981 2.14287 2.15038 2.16463 2.18003 2.18211 2.20362 2.21244 2.23802 2.24238 2.26328 2.27993 2.29848 2.31545 2.32829 2.33821 2.35071 2.39119 2.40783 2.40961 2.41824 2.42516 2.43626 2.43781 2.45324 2.46837 2.48389 2.48700 2.49030 2.50140 2.52643 2.53134 2.53699 2.55729 2.56647 2.57244 2.58021 2.59830 2.60203 2.61290 2.62485 2.63289 2.64397 2.64606 2.65923 2.67340 2.68025 2.69850 2.71112 2.72378 2.72819 2.74503 2.74874 2.75932 2.76443 2.77015 2.77272 2.78073 2.78949 2.80278 2.80636 2.81171 2.82042 2.82470 2.83557 2.83990 2.84998 2.86082 2.86379 2.86946 2.88231 2.89779 2.90913 2.91967 2.92384 2.93076 2.93865 2.95198 2.98045 2.99488 3.00846 3.01041 3.02554 3.03072 3.04605 3.06783 3.08119 3.10502 3.10870 3.12617 3.13996 3.14666 3.17059 3.18256 3.19108 3.21092 3.22486 3.23432 3.25165 3.26430 3.27832 3.32281 3.33248 3.36511 3.39143 3.40204 3.40890 3.41283 3.44029 3.44959 3.53082 3.55070 3.55860 3.58963 3.59803 3.63690 3.65032 3.67975 3.72613 3.77960 3.78101 3.79073 3.80945 3.82089 3.82477 3.86476 3.86956 3.89131 3.97192 4.01381 4.03493 4.04492 4.05784 4.07272 4.09441 4.11754 4.13294 4.17037 4.18730 4.22774 4.24909 4.29585 4.34995 4.37476 4.39389 4.72763 4.85223 4.85614 5.04461 5.11421 5.14134 5.22153 5.25733 5.43958 5.47443 5.49024 5.66324 5.80854 5.83568 5.91512 23.63150 23.66245 23.87509 23.88141 23.91421 23.92040 23.94303 23.94926 23.96975 23.98423 23.99523 24.00968 24.07924 24.09076 24.10336 24.10717 24.18631 24.19744 35.58438 49.91173 49.94308 50.00122 50.06229 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 41 42 O O O O N C C C C 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 H -0.010588 0.085458 0.098287 -0.155447 -0.037870 0.460178 -0.472445 0.335613 -0.144360 0.019011 -0.279169 0.392641 -0.460641 -0.232060 -0.318193 -0.211058 -0.253437 -0.496137 -0.355198 -0.195438 -0.143844 -0.197623 -0.217714 0.201172 0.143042 0.110617 0.118448 0.127781 0.130003 0.136979 0.113234 0.133731 0.195776 0.158220 0.120057 0.119372 0.194833 0.160447 0.157731 0.158075 0.155445 0.155071 -0.00000 1.4337 -2.5722 -0.7042 3.0279 -125.5043 -133.1128 -128.8558 1.7153 -5.9060 -5.9967 3.6533 -3.9551 0.3018 1.7153 -5.9060 -5.9967 15.0558 -14.8664 18.0331 32.6549 31.3883 21.2498 21.8926 1.9116 -26.3381 -8.2860 -4449.5225 -2450.8260 -1392.8239 101.7257 -106.4102 33.2536 -59.2776 -65.0393 -10.2061 -1034.5440 -994.5693 -670.0893 -80.7090 -29.7860 7.2317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum kresoxim-methyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2697099 RMSD=5.787e-10 PG=C01 [X(C18H19N1O4)] 0 1.2377864394 -0.9337075398 0.3859205383 0 -0.5583226765 1.7426695666 -0.8548435629 0 -1.0038708862 -0.1565770291 3.2480675272 0 0.6296094399 2.7275242394 0.7904928621 0 -0.4607637186 0.877559475 2.5151438344 0 -1.1797210677 -1.5018968359 0.354860756 0 0.2427216137 -1.9177885809 0.67028772 0 -1.6546254451 -0.2196057959 0.662664661 0 -2.0570651703 -2.4301889692 -0.2092726504 0 1.6217785764 -0.6817194449 -0.9066425447 0 -2.9847448375 0.1098441089 0.3950904458 0 2.7360760793 0.1714008516 -1.0301261864 0 -0.7698366178 0.8144755153 1.274316265 0 -3.3866479014 -2.1032982002 -0.4629792976 0 -3.8521139205 -0.8259977816 -0.1606925476 0 0.9775294548 -1.1920522297 -2.0330307645 0 3.1731500436 0.4881621014 -2.3151226932 0 3.4131251021 0.7108646163 0.2021906913 0 1.4396364177 -0.8529651442 -3.3062160669 0 2.5366663893 -0.0125262564 -3.4534038625 0 -0.1449952952 1.8829221317 0.4175880723 0 0.0513011312 2.6224406415 -1.8189899618 0 -0.6305847613 -0.015185629 4.6243008995 0 0.3367468413 -2.0785380442 1.7466102361 0 0.4853223702 -2.8563248262 0.1592865606 0 -1.691527595 -3.4218215194 -0.4579978811 0 -3.3394593131 1.1076158617 0.6271161828 0 -4.0513011942 -2.838620073 -0.9019532403 0 -4.8830420704 -0.5569080244 -0.3597104218 0 0.1057452138 -1.8224962026 -1.9320484898 0 4.0332832133 1.1410680223 -2.4242348825 0 4.2967791588 1.2930481969 -0.0659973418 0 2.7372624222 1.3518654256 0.7739252509 0 3.7181386668 -0.1027371498 0.8661625979 0 0.9300532115 -1.2481029957 -4.1778517769 0 2.898157732 0.2523350011 -4.4401962335 0 1.1203007542 2.4161835124 -1.8817354115 0 -0.108820108 3.6648129851 -1.539544211 0 -0.4334340984 2.3917872653 -2.7645250592 0 -1.0810051295 -0.8678294074 5.1320484116 0 -1.0230435118 0.9184200945 5.0348821253 0 0.4567106855 -0.0399946217 4.7314299545 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2378,-.9337,.3859;-.5583,1.7427,-.8548;-1.0039,-.1566,3.2481;.6296,2.7275,.7905;-.4608,.8776,2.5151;-1.1797,-1.5019,.3549;.2427,-1.9178,.6703;-1.6546,-.2196,.6627;-2.0571,-2.4302,-.2093;1.6218,-.6817,-.9066;-2.9847,.1098,.3951;2.7361,.1714,-1.0301;-.7698,.8145,1.2743;-3.3866,-2.1033,-.463;-3.8521,-.826,-.1607;.9775,-1.1921,-2.033;3.1732,.4882,-2.3151;3.4131,.7109,.2022;1.4396,-.853,-3.3062;2.5367,-.0125,-3.4534;-.145,1.8829,.4176;.0513,2.6224,-1.819;-.6306,-.0152,4.6243;.3367,-2.0785,1.7466;.4853,-2.8563,.1593;-1.6915,-3.4218,-.458;-3.3395,1.1076,.6271;-4.0513,-2.8386,-.902;-4.883,-.5569,-.3597;.1057,-1.8225,-1.932;4.0333,1.1411,-2.4242;4.2968,1.293,-.066;2.7373,1.3519,.7739;3.7181,-.1027,.8662;.9301,-1.2481,-4.1779;2.8982,.2523,-4.4402;1.1203,2.4162,-1.8817;-.1088,3.6648,-1.5395;-.4334,2.3918,-2.7645;-1.081,-.8678,5.132;-1.023,.9184,5.0349;.4567,-.04,4.7314; oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF5 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 41 42 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 0 0 0 0 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 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1068 A 1068 1543 1206 83 83 2024.8303539005 42 42 42 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 -0.0494464546 0.000000 3.453766 0.000000 3.717640 4.543075 0.000000 3.733387 2.255716 4.126254 0.000000 3.270986 3.480625 1.378978 2.754216 0.000000 2.483575 3.518058 3.195537 4.620763 3.293256 0.000000 1.428088 4.045572 3.361667 4.662946 3.422332 1.515191 0.000000 2.992085 2.712054 2.666789 3.730904 2.461860 1.401623 2.546332 0.000000 3.667391 4.480596 4.269863 5.900827 4.572945 1.396319 2.514995 2.410168 0.000000 1.371739 3.260857 4.942816 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5.271156 5.356858 4.561829 6.307420 6.697555 5.101934 7.174493 3.770514 6.704020 6.167709 7.642760 8.474416 6.563351 8.875614 9.251443 4.797983 7.143771 1.092804 4.652260 6.347858 7.032517 4.982969 7.650602 6.795426 7.571321 9.014124 7.379690 5.699432 6.395295 9.663482 10.276021 7.394377 7.183423 7.959221 1.789829 0.000000 4.504692 5.951020 2.085007 4.818718 2.568188 4.895858 4.479372 4.587467 6.036774 5.792845 5.538042 6.199655 3.766454 6.783105 6.566326 6.881600 7.570462 5.460603 8.138232 8.445027 4.761186 7.082437 1.092842 3.616518 5.370012 6.556054 5.707303 7.738829 7.395936 6.906695 8.086428 6.287960 4.774938 5.057780 9.003271 9.495517 7.085698 7.305514 7.930653 1.791752 1.788942 0.000000 C18H19NO4 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 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,.3778,-1.4689;-.4263,.0482,1.9682;2.9229,1.5851,-.6888;-.3423,2.2901,1.7335;1.8822,1.9164,.153;1.322,-1.177,-.828;.5577,-.4604,-1.9227;1.681,-.5283,.3614;1.7246,-2.4994,-1.0249;-1.6864,-.1665,-1.0317;2.4229,-1.2115,1.327;-2.7096,.7716,-.7915;1.2887,.8863,.6282;2.4757,-3.1743,-.066;2.825,-2.5272,1.1167;-1.8918,-1.528,-.8116;-3.9337,.2938,-.327;-2.4617,2.2369,-1.0353;-3.1297,-1.9732,-.3436;-4.1542,-1.0666,-.0987;.1006,1.1938,1.4998;-1.6467,.1749,2.7231;3.5482,2.7811,-1.1703;1.2318,.2298,-2.4349;.1807,-1.1819,-2.6564;1.4411,-3.0091,-1.9406;2.6865,-.7043,2.2481;2.7779,-4.201,-.2382;3.4035,-3.0437,1.8739;-1.0939,-2.2393,-.97;-4.7319,1.0056,-.142;-3.3726,2.8155,-.8704;-1.6835,2.6204,-.3705;-2.1186,2.4083,-2.0594;-3.2806,-3.0325,-.1685;-5.1164,-1.4088,.2642;-2.4372,.5673,2.0823;-1.5001,.8371,3.5777;-1.8898,-.8342,3.0469;4.3438,2.4413,-1.8331;3.9682,3.3557,-.341;2.8306,3.3942,-1.7211; 0.3674940 0.2354046 0.2004731 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= 1068 RedAO= T EigKep= 1.03D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.43D-07 NBFU= 1062 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= 1192 1191 1192 1192 1192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27496613864 -1053.34354803796 -0.068581899316 -1053.34358590881 -0.000037870849 -1053.34382063169 -0.000234722888 -1053.34387816743 -0.000057535741 -1053.34388624668 -0.000008079242 -1053.34388712865 -0.000000881976 -1053.34388724628 -0.000000117629 -1053.34388725468 -0.000000008403 -1053.34388725579 -0.000000001108 -1053.34388725579 0.000000000000 -1053.34388725586 -0.000000000064 -1053.34388726 12 1.048645698792e+03 -6.506879946297e+03 2.380109452803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412648040 LenY= 1411192398 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. 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0.47290 0.47351 0.47931 0.48170 0.48257 0.48918 0.49229 0.49937 0.50166 0.50431 0.50658 0.51246 0.51852 0.52303 0.52768 0.53134 0.53381 0.53606 0.53879 0.54816 0.54953 0.55431 0.56018 0.56378 0.56673 0.57049 0.57221 0.57310 0.57842 0.57980 0.58375 0.58693 0.59437 0.59502 0.59814 0.60572 0.60889 0.61284 0.61479 0.61907 0.62539 0.62791 0.63015 0.63325 0.63580 0.64043 0.64649 0.65016 0.65074 0.65478 0.65842 0.66341 0.66847 0.67564 0.67758 0.67832 0.68354 0.69017 0.69649 0.70211 0.70362 0.70469 0.71152 0.71883 0.72456 0.72603 0.73070 0.73749 0.74027 0.74199 0.74713 0.74874 0.75205 0.75483 0.76344 0.77252 0.78038 0.78052 0.78507 0.78932 0.79208 0.79796 0.79966 0.80516 0.81036 0.81245 0.81762 0.81982 0.82583 0.82909 0.83399 0.84198 0.84278 0.84955 0.85137 0.85709 0.86285 0.86497 0.88226 0.88409 0.88760 0.89262 0.89446 0.90040 0.90706 0.91305 0.91642 0.93203 0.93629 0.94145 0.94439 0.94463 0.95202 0.96054 0.96186 0.97331 0.97665 0.98191 0.98480 0.98804 0.99947 1.00370 1.00826 1.01201 1.02039 1.02902 1.03400 1.03733 1.04700 1.04996 1.05270 1.06126 1.06801 1.07301 1.07560 1.07881 1.08046 1.08613 1.09157 1.09790 1.10331 1.10525 1.10644 1.11687 1.11965 1.12604 1.12925 1.13232 1.13885 1.14404 1.14551 1.15059 1.15314 1.16371 1.16632 1.16953 1.17613 1.17742 1.18402 1.18946 1.19505 1.19978 1.20325 1.20980 1.21394 1.21844 1.22185 1.22471 1.22957 1.23439 1.23722 1.23839 1.24123 1.24762 1.25457 1.25709 1.26343 1.26901 1.27439 1.27632 1.28061 1.28716 1.28899 1.29425 1.29869 1.29998 1.30588 1.31339 1.31550 1.31654 1.32368 1.32576 1.32939 1.33707 1.33781 1.34252 1.34868 1.35143 1.35393 1.35726 1.36607 1.37046 1.37302 1.37411 1.37916 1.38944 1.39142 1.39617 1.39965 1.40545 1.40682 1.41552 1.41956 1.42396 1.42516 1.43225 1.43850 1.44055 1.45057 1.45680 1.45801 1.46100 1.46318 1.46951 1.47405 1.48482 1.48973 1.49379 1.49902 1.49917 1.50445 1.50723 1.51286 1.51708 1.52320 1.52871 1.53475 1.54027 1.55036 1.55597 1.56568 1.57787 1.57870 1.58108 1.59456 1.59773 1.60246 1.61634 1.62480 1.62964 1.63896 1.64185 1.65299 1.66063 1.66232 1.67412 1.67805 1.69374 1.69808 1.70108 1.72061 1.72224 1.73213 1.73813 1.74701 1.75406 1.76254 1.77052 1.78137 1.78911 1.79834 1.80572 1.81689 1.83093 1.83499 1.84332 1.85478 1.86926 1.88121 1.88801 1.89294 1.92295 1.92623 1.93557 1.93939 1.94284 1.95102 1.95520 1.96568 1.97381 1.98110 1.98187 1.99596 2.00478 2.00528 2.01697 2.01835 2.03039 2.03571 2.04232 2.04502 2.04894 2.05487 2.05980 2.08063 2.08256 2.08945 2.09466 2.10278 2.11294 2.11819 2.12601 2.12948 2.14035 2.14303 2.14751 2.16581 2.17222 2.17959 2.18945 2.19283 2.20434 2.22140 2.22779 2.23757 2.24780 2.26474 2.27187 2.28538 2.29780 2.30134 2.31304 2.32143 2.35320 2.37158 2.37488 2.39321 2.41338 2.41591 2.42301 2.43525 2.43885 2.44935 2.47437 2.47668 2.49319 2.50055 2.50581 2.51682 2.52825 2.54708 2.55403 2.56081 2.57402 2.59230 2.60279 2.61659 2.62753 2.64730 2.65202 2.68481 2.69039 2.70655 2.71236 2.72781 2.74311 2.74785 2.75452 2.76672 2.78002 2.78337 2.79333 2.80265 2.80670 2.80954 2.81864 2.82414 2.82987 2.83598 2.84696 2.85575 2.85907 2.86762 2.87396 2.88212 2.88670 2.89430 2.89867 2.90930 2.91571 2.91586 2.92065 2.92255 2.92876 2.93539 2.94522 2.95395 2.95704 2.95824 2.97072 2.97896 2.98859 2.99345 3.00005 3.01036 3.01883 3.02098 3.02695 3.04957 3.06035 3.06283 3.07263 3.08007 3.09349 3.10306 3.10712 3.11269 3.12131 3.12451 3.12819 3.13563 3.14758 3.15139 3.15544 3.15766 3.16702 3.17691 3.18059 3.19494 3.21460 3.22243 3.22801 3.24286 3.24652 3.25296 3.26315 3.27100 3.27668 3.28046 3.28666 3.29064 3.29172 3.29574 3.30851 3.31017 3.31907 3.32279 3.33185 3.33946 3.34397 3.35142 3.36265 3.36543 3.36899 3.37726 3.38380 3.38727 3.39722 3.40287 3.41156 3.41946 3.42635 3.43310 3.43968 3.44534 3.46087 3.46368 3.48455 3.49052 3.49784 3.51113 3.51374 3.51765 3.52583 3.53797 3.54805 3.55294 3.55431 3.55886 3.56389 3.56846 3.57607 3.58381 3.58984 3.59557 3.60713 3.62059 3.62851 3.63616 3.64469 3.64492 3.65270 3.66245 3.67292 3.68255 3.69258 3.69798 3.70686 3.72044 3.72114 3.73723 3.74074 3.74787 3.75101 3.77225 3.78054 3.78566 3.80094 3.80446 3.80760 3.81616 3.82025 3.82497 3.83981 3.84694 3.85744 3.86493 3.88064 3.89456 3.91332 3.92666 3.93829 3.94519 3.95452 3.97671 3.98065 4.00119 4.01670 4.04161 4.04869 4.07418 4.08619 4.11771 4.12963 4.14346 4.15543 4.16199 4.17050 4.17872 4.19113 4.19774 4.20591 4.21111 4.22100 4.22462 4.23302 4.24154 4.24874 4.26782 4.27233 4.28656 4.29274 4.29660 4.30661 4.30815 4.31954 4.32624 4.33725 4.33931 4.34612 4.34756 4.35364 4.35905 4.36398 4.36866 4.37613 4.38548 4.39845 4.41174 4.41556 4.42639 4.42939 4.43685 4.44983 4.45769 4.46030 4.46841 4.47312 4.47612 4.48729 4.49219 4.49410 4.50173 4.50568 4.51213 4.52725 4.53347 4.54222 4.54627 4.56027 4.56366 4.57540 4.57992 4.58793 4.60987 4.62072 4.62651 4.63939 4.64890 4.66426 4.68139 4.68438 4.69004 4.72263 4.72672 4.73287 4.75482 4.76907 4.78966 4.81424 4.82967 4.84369 4.85092 4.86643 4.90109 4.92717 4.95942 4.99426 4.99977 5.02651 5.06647 5.07761 5.08657 5.10650 5.12360 5.15520 5.16876 5.21202 5.23900 5.24905 5.27344 5.31134 5.31592 5.34365 5.35720 5.36046 5.36808 5.38493 5.43253 5.45534 5.49560 5.50479 5.51276 5.54639 5.59015 5.61040 5.61617 5.64171 5.65557 5.67920 5.69324 5.71638 5.72857 5.74166 5.77927 5.78810 5.81548 5.82343 5.82837 5.84868 5.85351 5.87623 5.88519 5.89499 5.90317 5.91591 5.93487 5.94126 5.94846 5.95984 5.96093 5.97769 5.99167 6.01389 6.02044 6.06246 6.10257 6.17914 6.19152 6.19799 6.33247 6.39337 6.42342 6.43278 6.48402 6.54346 6.59933 6.62820 6.69210 6.83696 6.97831 7.03973 7.09356 7.09773 7.12507 7.13888 7.14244 7.15948 7.18910 7.19803 7.20585 7.22192 7.24542 7.27000 7.27693 7.30163 7.31319 7.32594 7.32638 7.33274 7.33760 7.35717 7.36227 7.37492 7.37911 7.38442 7.39256 7.40270 7.41573 7.43402 7.45165 7.45591 7.46179 7.46736 7.47833 7.48980 7.50349 7.53292 7.56882 7.56939 7.58136 7.61900 7.62884 7.64830 7.65875 7.66253 7.68186 7.69702 7.71332 7.73640 7.80218 7.81948 7.82473 7.87337 7.88014 7.90036 7.94958 7.95781 7.96124 7.96408 7.97121 7.97552 7.98171 7.98500 7.99344 8.00100 8.00346 8.01043 8.04863 8.10768 8.11866 8.15047 8.16789 8.21377 8.25020 8.27729 8.29220 8.31888 8.33764 8.35049 8.35651 8.37809 8.42732 8.48142 8.48503 8.50163 8.50486 8.54284 8.62324 8.77847 8.89221 9.39107 9.40015 10.30701 10.46227 10.62608 11.16319 11.27851 14.41342 14.42293 14.46998 14.48969 14.49843 14.50492 14.50907 14.52317 14.56485 14.59987 14.65009 14.72103 14.82668 14.87271 14.96730 15.09960 15.11445 15.12137 15.18828 15.25368 24.04708 24.11346 24.30189 24.33341 24.44485 24.46097 24.96890 24.97282 24.97822 24.99467 25.06358 25.20660 25.37482 25.37911 25.40807 25.41241 25.79120 25.79394 36.27547 50.25495 50.25877 50.33532 50.53574 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 41 42 O O O O N C C C C 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 H -0.565006 -0.341460 -0.225934 -0.700221 -0.716153 0.540593 -0.016934 0.871589 -0.448541 0.607730 -0.469070 0.336985 0.301739 -0.390556 -0.282129 -0.433014 -0.354325 -0.507969 -0.148384 -0.323908 0.661322 -0.153525 -0.134210 0.174351 0.156169 0.128421 0.138937 0.135420 0.135469 0.168462 0.120319 0.122713 0.209254 0.162389 0.128927 0.130228 0.217094 0.155682 0.156552 0.143580 0.151380 0.156035 -0.00000 1.4768 -2.5435 -0.7387 3.0325 -125.5777 -133.2875 -128.8340 1.5189 -5.6615 -5.9877 3.6554 -4.0544 0.3991 1.5189 -5.6615 -5.9877 16.6571 -13.5476 17.5086 31.3649 30.8972 19.9807 21.4462 1.9731 -25.3280 -7.6952 -4452.8016 -2455.4710 -1394.3872 96.5700 -103.1394 31.6822 -56.3708 -62.1167 -9.8581 -1042.0260 -994.6357 -670.2988 -77.0321 -28.1676 7.5260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Single Point kresoxim-methyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3438873 RMSD=3.449e-09 Dipole=-0.8006458,-0.8620105,-0.1983184 Quadrupole=-0.8466703,-3.6607594,4.5074297,0.3045157,-0.0824999,-5.456534 PG=C01 [X(C18H19N1O4)] 0 1.2377864394 -0.9337075398 0.3859205383 0 -0.5583226765 1.7426695666 -0.8548435629 0 -1.0038708862 -0.1565770291 3.2480675272 0 0.6296094399 2.7275242394 0.7904928621 0 -0.4607637186 0.877559475 2.5151438344 0 -1.1797210677 -1.5018968359 0.354860756 0 0.2427216137 -1.9177885809 0.67028772 0 -1.6546254451 -0.2196057959 0.662664661 0 -2.0570651703 -2.4301889692 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