Gaussian 16 GINC-DEPAZ16 APULGAR Optimization Imiprothrin_RR CONF236 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3146,.632,-.2883;-.9004,2.4785,-.5955;2.4302,-.377,-2.8537;3.145,.6393,1.5335;2.5532,.409,-.693;4.181,-.8538,.1149;-2.9084,.96,1.2951;-3.3667,.8383,-.1274;-1.94,.4808,.2283;-3.3468,-.0755,2.3032;-2.7781,2.341,1.8901;-4.2832,-.2276,-.5806;-.8313,1.3251,-.2606;-5.4448,-.064,-1.217;-6.265,-1.2482,-1.6349;-6.0422,1.2644,-1.5692;1.473,1.3365,-.707;2.8996,-.3994,-1.752;3.2852,.1113,.4644;3.9951,-1.3093,-1.2353;4.9758,-1.5641,1.0818;4.5218,-2.9407,1.2689;4.1453,-4.0729,1.3905;-3.4569,1.7894,-.6412;-1.7054,-.5774,.2687;-3.3699,-1.0848,1.8945;-2.6719,-.0832,3.1606;-4.3495,.1517,2.6693;-2.0139,2.3592,2.6696;-2.5234,3.0991,1.1541;-3.7248,2.6284,2.3516;-3.9667,-1.2463,-.3757;-6.4192,-1.2563,-2.7168;-5.7954,-2.1916,-1.3586;-7.258,-1.2211,-1.1791;-5.4376,2.1123,-1.256;-6.1986,1.3457,-2.6476;-7.0255,1.3746,-1.1051;1.3518,1.7256,-1.7178;1.6934,2.1577,-.0255;3.6677,-2.3531,-1.2829;4.8968,-1.209,-1.8453;4.9242,-1.0186,2.0249;6.025,-1.5664,.7727;3.8125,-5.0758,1.5109; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500885/Gau-2468362.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500885/" 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 Imiprothrin_RR CONF236 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 43 44 45 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 -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 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3395 1.419 1.203 1.1977 1.2006 1.4238 1.3765 1.4014 1.3623 1.4371 1.4391 1.4995 1.5184 1.5102 1.5093 1.5133 1.477 1.0848 1.4769 1.0846 1.0891 1.0912 1.0914 1.0919 1.0869 1.0917 1.3345 1.0863 1.4999 1.4985 1.0929 1.0894 1.093 1.0875 1.0927 1.0929 1.0899 1.0897 1.5149 1.095 1.0933 1.4615 1.0908 1.0938 1.1994 1.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.5888 124.4634 122.874 112.28 112.3629 122.7172 123.1082 119.2687 118.3327 115.9576 120.7091 112.9106 122.638 113.8006 119.1226 113.3808 115.8398 122.0672 114.8153 119.6618 116.3082 114.0631 113.0209 110.4772 110.3552 107.5459 107.4159 107.8259 110.9227 113.0498 109.4301 107.9217 107.5025 107.8164 126.7248 115.9837 117.2902 122.6485 110.6838 126.6675 120.798 124.5937 114.6081 111.0306 112.1701 111.1597 107.7917 106.5449 107.8986 113.6912 110.7971 110.382 107.8019 107.4157 106.4285 107.0394 111.1105 110.7749 109.0312 109.3481 109.479 126.7275 127.4689 105.8028 125.5222 128.0773 106.3857 102.9226 112.438 112.8574 109.9678 110.5542 108.0456 112.2955 107.933 109.9342 110.2232 109.4056 106.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.8966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0226 178.437 180.7151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 1.4734 -178.3982 -178.563 -59.6214 62.3011 88.1908 -32.0876 -151.7558 -84.1547 155.5669 35.8987 6.1982 -174.1057 179.2544 -1.0495 -4.2881 177.0207 -177.4721 3.8368 176.1246 -5.2287 11.0381 -170.3152 4.5041 -113.778 123.6893 169.523 51.241 -71.2917 106.8045 -14.8898 -131.1431 -56.6882 -178.3825 65.3642 2.6708 150.6851 -141.346 6.6684 -141.7674 3.2962 0.6756 145.7392 38.4341 158.9862 -81.8646 -30.4 90.1521 -150.6987 -175.7225 -55.1703 63.9788 -151.5887 -30.2096 89.9684 -81.2667 40.1123 160.2904 62.221 -176.4 -56.2219 134.918 -8.6938 -6.7495 -150.3613 124.8751 -55.5544 -163.3055 16.2649 -22.5433 157.0272 132.5327 -47.3325 -157.1477 22.9871 -12.7686 167.3661 179.1481 -1.0568 -0.4175 179.3777 -120.7768 -0.1019 120.8011 59.4086 -179.9164 -59.0134 -0.0346 121.5521 -120.812 179.7719 -58.6414 58.9944 177.7244 -62.2747 56.9498 -1.9688 118.0321 -122.7434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 1885.2649367820 45 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= 638 RedAO= T EigKep= 1.57D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 21 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00160 0.00227 0.00606 0.00735 0.00831 0.00976 0.01026 0.01082 0.01195 0.01394 0.01519 0.01667 0.01771 0.01840 0.02056 0.02060 0.02191 0.02412 0.02463 0.02848 0.02946 0.03262 0.03644 0.03699 0.04105 0.04955 0.05459 0.05531 0.05570 0.05669 0.05845 0.05959 0.06897 0.07004 0.07058 0.07121 0.07177 0.07313 0.07428 0.07550 0.08048 0.08343 0.08458 0.08649 0.09833 0.09976 0.10405 0.11224 0.12268 0.13689 0.15202 0.15893 0.15971 0.15996 0.16000 0.16000 0.16000 0.16004 0.16006 0.16010 0.16016 0.16039 0.16072 0.16130 0.16176 0.16337 0.17325 0.18726 0.22262 0.22760 0.22919 0.23236 0.23659 0.23861 0.24661 0.24777 0.24923 0.24985 0.24994 0.25154 0.25349 0.26498 0.29275 0.29911 0.30391 0.30913 0.31371 0.31860 0.32614 0.33530 0.34229 0.34371 0.34421 0.34464 0.34478 0.34481 0.34497 0.34515 0.34611 0.34640 0.34677 0.34730 0.34738 0.34827 0.34846 0.34874 0.34928 0.34964 0.35220 0.35292 0.35444 0.36043 0.36736 0.37707 0.37906 0.38235 0.38612 0.40124 0.43125 0.43895 0.46965 0.50869 0.54929 0.61165 1.03773 1.04665 1.05691 1.06250 -1.46019411e-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 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.56922 2.72418 2.28870 2.27775 2.28404 2.70262 2.61984 2.67804 2.59164 2.74442 2.74899 2.85325 2.89814 2.86930 2.86767 2.89871 2.79322 2.04789 2.79115 2.04670 2.06148 2.06750 2.06851 2.06913 2.05838 2.06862 2.53406 2.05406 2.85054 2.84799 2.07225 2.06376 2.07230 2.05867 2.07156 2.07182 2.05840 2.05730 2.88217 2.06960 2.06709 2.76921 2.06471 2.07002 2.27017 2.00909 2.00956 2.17434 2.14306 1.96036 1.95882 2.13027 2.16219 2.09430 2.05827 2.02191 2.09358 1.97388 2.16039 1.97246 2.09020 1.94988 2.02666 2.12508 2.01603 2.06885 2.04525 1.99160 1.97069 1.92053 1.92201 1.88113 1.88226 1.88464 1.93023 1.95880 1.90920 1.88774 1.88197 1.89395 2.21640 2.01992 2.04686 2.13523 1.93411 2.21384 2.10888 2.18033 1.99397 1.93322 1.95740 1.93420 1.88771 1.85981 1.88797 1.98445 1.92450 1.92455 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2.74442 2.74900 2.85326 2.89816 2.86928 2.86768 2.89870 2.79321 2.04789 2.79113 2.04670 2.06148 2.06750 2.06851 2.06913 2.05838 2.06862 2.53406 2.05406 2.85055 2.84799 2.07225 2.06375 2.07230 2.05867 2.07156 2.07182 2.05840 2.05731 2.88217 2.06960 2.06708 2.76921 2.06471 2.07002 2.27017 2.00909 2.00956 2.17433 2.14307 1.96036 1.95880 2.13025 2.16218 2.09432 2.05824 2.02194 2.09354 1.97390 2.16038 1.97246 2.09017 1.94990 2.02668 2.12509 2.01601 2.06889 2.04522 1.99160 1.97069 1.92053 1.92202 1.88113 1.88225 1.88464 1.93023 1.95880 1.90921 1.88774 1.88197 1.89395 2.21641 2.01990 2.04686 2.13522 1.93411 2.21386 2.10888 2.18034 1.99396 1.93322 1.95740 1.93420 1.88771 1.85981 1.88797 1.98445 1.92450 1.92454 1.88280 1.88325 1.85941 1.87203 1.91602 1.91651 1.90856 1.91121 1.93831 2.21151 2.22554 1.84612 2.18787 2.23903 1.85605 1.79874 1.95849 1.96633 1.91448 1.92437 1.89946 1.96906 1.86368 1.91065 1.92572 1.91447 1.87754 3.14008 3.13910 3.11603 3.15701 0.00606 -3.13473 3.10474 -1.10644 1.02929 1.51228 -0.56454 -2.69205 -1.50898 2.69739 0.56988 0.09736 -3.05107 3.12964 -0.01879 -0.05897 3.10451 -3.09352 0.06997 3.06904 -0.09530 0.18677 -2.97757 0.08253 -1.97570 2.15632 2.95925 0.90102 -1.25015 1.84181 -0.27663 -2.30429 -1.00982 -3.12825 1.12727 0.05800 2.66331 -2.47187 0.13344 -2.48145 0.06434 -0.01244 2.53335 0.65442 2.75699 -1.45062 -0.55702 1.54554 -2.66207 -3.07146 -0.96890 1.10668 -2.67615 -0.56639 1.53673 -1.44942 0.66035 2.76347 1.03671 -3.13671 -1.03359 2.33525 -0.16620 -0.12012 -2.62157 2.49817 -0.64891 -2.51879 0.61732 -0.09215 3.04395 2.32186 -0.81888 -2.75176 0.39068 -0.23151 2.91093 3.13881 -0.00198 0.00278 -3.13802 -2.10908 0.00179 2.11368 1.03179 -3.14053 -1.02864 0.00376 2.12076 -2.11387 -3.13708 -1.02007 1.02848 3.09843 -1.09588 0.99567 -0.03625 2.05263 -2.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000994 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.809584e-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 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3596 1.4416 1.2111 1.2053 1.2087 1.4302 1.3864 1.4172 1.3714 1.4523 1.4547 1.5099 1.5336 1.5184 1.5175 1.5339 1.4781 1.0837 1.477 1.0831 1.0909 1.0941 1.0946 1.0949 1.0892 1.0947 1.341 1.087 1.5084 1.5071 1.0966 1.0921 1.0966 1.0894 1.0962 1.0964 1.0893 1.0887 1.5252 1.0952 1.0939 1.4654 1.0926 1.0954 1.2013 1.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.1393 124.5808 122.7882 112.3204 112.2319 122.0555 123.8844 119.9945 117.9303 115.8468 119.9535 113.0952 123.7812 113.0136 119.7597 111.7197 116.1191 121.7582 115.5103 118.5363 117.1842 114.1102 112.9122 110.0382 110.1233 107.7808 107.8454 107.982 110.594 112.2311 109.3893 108.1593 107.8291 108.5152 126.9903 115.7327 117.2763 122.3397 110.8165 126.8438 120.8301 124.9239 114.246 110.7652 112.1508 110.8217 108.1577 106.5591 108.1726 113.7007 110.2659 110.2686 107.8763 107.9027 106.5363 107.2593 109.7794 109.8075 109.3527 109.5046 111.0566 126.7103 127.5136 105.7747 125.3555 128.2875 106.3433 103.0602 112.2135 112.6621 109.6917 110.2583 108.831 112.8188 106.7809 109.4726 110.3356 109.6912 107.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 7 7 7 -1 -1 -2 179.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8576 178.5356 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 0.3498 -179.6035 177.8707 -63.4119 58.9557 86.6435 -32.3491 -154.2464 -86.4592 154.5482 32.651 5.5816 -174.8135 179.3162 -1.0789 -3.3796 177.8725 -177.244 4.0081 175.8441 -5.4569 10.6933 -170.6077 4.7243 -113.2041 123.5433 169.5571 51.6286 -71.6239 105.5392 -15.8382 -132.0146 -57.8568 -179.2342 64.5894 3.3264 152.5991 -141.623 7.6497 -142.1806 3.684 -0.7168 145.1477 37.5009 157.9688 -83.1095 -31.909 88.5588 -152.5195 -175.9769 -55.509 63.4127 -153.3343 -32.4535 88.0461 -83.0453 37.8354 158.335 59.3986 -179.7207 -59.221 133.7994 -9.5215 -6.8822 -150.2031 143.1444 -37.1699 -144.3053 35.3805 -5.2699 174.4159 133.0407 -46.9101 -157.6581 22.3912 -13.2591 166.7902 179.8405 -0.1127 0.159 -179.7942 -120.8375 0.1063 121.1089 59.1204 -179.9358 -58.9332 0.2158 121.511 -121.1157 -179.7401 -58.4449 58.9284 177.5276 -62.7878 57.0484 -2.0731 117.6115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437807793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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2.187506 2.813071 2.716788 1.090886 3.492788 2.832584 4.134736 4.063505 4.730189 5.257304 6.079979 7.370936 7.078515 8.143037 8.628612 8.365637 8.336656 3.853972 2.419725 0.000000 4.633381 4.888036 7.886126 6.190830 6.551466 7.613554 2.154264 3.502934 3.074607 1.094077 2.751851 4.129228 4.133637 5.384459 6.281821 6.312508 5.887428 7.452566 6.619466 8.118153 8.157943 8.028192 8.124147 4.317400 3.096493 1.765214 0.000000 5.583150 5.303521 8.808322 7.697283 7.748303 9.073714 2.155736 3.076544 3.471339 1.094606 2.814568 3.345284 4.743634 4.355106 5.169202 5.238587 6.885348 8.574663 8.043359 9.422424 9.749759 9.632173 9.702898 3.835386 3.684979 1.766367 1.770479 0.000000 4.175297 3.487477 7.643383 5.529245 6.014137 7.421866 2.161158 3.476388 3.099459 2.790153 1.094935 4.760281 3.349420 5.852705 7.150695 6.211236 5.008426 7.186938 6.154760 8.056452 8.139514 8.463847 8.906789 3.658197 3.821488 3.779601 2.559244 3.186003 0.000000 3.981976 2.410902 7.260095 6.051291 5.963163 7.768917 2.177163 2.734799 2.816194 3.487184 1.089247 4.156045 2.775833 4.995265 6.446745 4.986366 4.686126 7.042814 6.465711 8.175194 8.734479 9.192494 9.717396 2.399889 3.847186 4.340161 3.763145 3.806930 1.768827 0.000000 5.236535 4.058442 8.642247 7.174759 7.326859 8.936953 2.145714 3.074141 3.519516 2.770206 1.094667 4.143980 4.099315 4.971809 6.251852 5.158653 6.173448 8.385724 7.680788 9.407144 9.751550 10.020664 10.393519 3.095169 4.349047 3.791659 3.073431 2.606194 1.769504 1.772579 0.000000 4.875066 4.929970 7.229639 7.900634 7.029608 8.570231 2.890846 2.182065 2.820927 2.851520 4.327782 1.086962 4.184037 2.077412 2.632832 3.485405 6.244842 7.394071 7.761776 8.413512 9.505738 9.304293 9.301271 3.113352 2.601913 2.231018 3.830910 3.183459 5.034304 4.784179 4.607839 0.000000 7.233749 6.881868 8.623235 10.593298 9.177345 10.922057 5.837362 4.535886 5.567563 6.124611 7.004039 3.204237 6.498615 2.156575 1.096589 2.797178 8.338833 9.211653 10.225026 10.403325 12.041192 11.884147 11.875150 4.788115 5.512539 5.600842 7.171324 6.175056 7.936986 7.105953 7.113267 3.401600 0.000000 6.893592 6.822605 8.679479 10.054221 8.931478 10.481532 5.057136 4.087940 4.997488 4.938838 6.366796 2.611204 6.217870 2.170327 1.092092 3.484011 8.180411 9.070109 9.789245 10.113437 11.452471 11.154607 11.038980 4.696349 4.764196 4.264340 5.944413 4.942049 7.185273 6.731619 6.437600 2.294214 1.772451 0.000000 7.842476 7.268077 9.784692 11.096276 9.984954 11.723698 5.609685 4.539139 5.811122 5.678407 6.641374 3.206376 6.930446 2.157303 1.096616 2.796646 9.046810 10.222499 10.907167 11.392748 12.767684 12.598450 12.575350 4.824226 5.877788 5.283929 6.757021 5.421441 7.598973 6.890925 6.488167 3.405904 1.757990 1.772639 0.000000 5.718235 4.271160 7.916781 8.940043 7.817027 9.898619 4.012818 2.711243 4.057895 5.063825 4.453239 2.714590 4.508219 2.185864 3.493844 1.089399 6.564275 8.311084 8.848007 9.703561 11.114484 11.376387 11.714547 2.041153 4.755536 5.242750 6.030113 5.094317 5.522084 4.123278 4.513738 3.790200 3.803587 4.336771 3.805587 0.000000 6.580117 5.500879 8.165747 9.966114 8.537348 10.582586 5.313584 3.852186 5.075070 6.170758 6.038430 3.239533 5.576816 2.148844 2.783904 1.096224 7.423617 8.764845 9.687792 10.159566 11.841018 12.000729 12.248327 3.476838 5.495297 6.064392 7.199695 6.233904 7.079499 5.775289 6.146628 4.112869 2.600168 3.787923 3.136118 1.766823 0.000000 7.236696 5.969279 9.378223 10.491054 9.392852 11.400786 5.055170 3.849424 5.334116 5.721888 5.605828 3.237609 6.067027 2.148982 2.787664 1.096362 8.203449 9.815281 10.397540 11.163983 12.571598 12.701424 12.921690 3.519354 5.855329 5.767632 6.780411 5.482770 6.690261 5.500436 5.403605 4.113073 3.143707 3.790112 2.603641 1.767231 1.757234 0.000000 2.080230 2.657144 2.649699 3.885653 2.065025 4.270855 5.301279 5.056134 4.024675 6.475841 5.545148 6.051888 2.671617 6.819187 8.008256 6.931615 1.089260 2.650096 3.351557 4.080041 5.676172 6.437536 7.213407 4.890500 4.301748 6.609793 6.604005 7.398747 5.639041 4.989207 6.583102 6.420096 8.090442 8.164830 8.930459 6.275831 6.999107 7.948250 0.000000 2.080138 2.601843 3.901783 2.608794 2.066470 3.922687 4.936525 5.200330 4.001138 6.019003 4.833370 6.440840 2.639422 7.408611 8.700687 7.589989 1.088679 3.335407 2.640624 4.356371 5.099718 5.983638 6.853748 5.101997 4.387390 6.366500 5.887594 6.933248 4.611517 4.356392 5.893787 6.755031 8.988820 8.790606 9.544722 6.829292 7.891355 8.511219 1.795505 0.000000 4.628139 6.745036 2.825444 4.162303 3.045697 2.123954 7.881284 7.954570 6.553863 8.281233 8.595471 8.473013 5.967763 9.442870 10.141931 10.169481 4.350971 2.156682 3.056656 1.095186 2.852099 2.823954 3.299704 8.373236 5.978191 7.957062 8.079092 9.373527 8.356459 8.559866 9.656984 8.211179 10.183090 9.806048 11.199930 9.874190 10.215640 11.223343 4.737514 5.094038 0.000000 5.209843 7.022929 2.803292 4.256767 3.083579 2.128332 8.760610 8.788783 7.416089 9.383814 9.258669 9.469041 6.515439 10.373986 11.202601 10.888824 4.431329 2.162870 3.125911 1.093855 2.986080 3.647613 4.464234 9.013715 7.053647 9.202541 9.184054 10.467856 9.004808 9.036347 10.350363 9.378004 11.186077 11.005018 12.256616 10.470285 10.867878 11.960416 4.621894 5.014992 1.780256 0.000000 5.473603 7.248228 5.544394 2.469238 3.886225 2.056136 8.202480 8.888464 7.364280 8.484984 8.370395 9.823250 6.661024 11.024377 11.997066 11.689183 5.000012 4.349037 2.519121 3.424245 1.092600 2.110450 3.223061 9.262135 7.065278 8.542650 7.855792 9.506910 7.690685 8.416426 9.376529 9.616921 12.330866 11.676778 12.927419 11.154286 12.027805 12.630797 5.863049 4.955663 3.811279 3.895202 0.000000 6.277828 8.146764 5.283728 3.727308 4.283702 2.092482 9.398695 9.874512 8.359223 9.757073 9.691677 10.706630 7.576460 11.823224 12.718102 12.467358 5.629981 4.216436 3.242762 2.892411 1.095408 2.104537 3.204203 10.216561 7.986535 9.696731 9.239263 10.819904 9.124939 9.650129 10.741217 10.497468 12.915623 12.400889 13.713136 11.979517 12.666810 13.471597 6.268363 5.790384 3.251758 2.902739 1.765351 0.000000 7.002426 9.213976 6.658687 5.743326 6.089003 4.488460 9.141788 9.675612 8.253437 8.883347 9.907765 10.044736 8.198359 11.204542 11.695587 12.280210 7.227917 5.849504 5.330363 4.735493 3.729677 2.264427 1.063166 10.406426 7.445001 8.451713 8.348011 9.883250 9.404908 10.274430 10.820201 9.427915 11.972229 11.047585 12.652409 12.107381 12.563074 13.206623 7.991994 7.698690 3.993630 5.318809 4.244481 4.225490 0.000000 C17H22N2O4 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2544,.1517,-.5817;1.313,.0596,-2.1977;-2.3092,2.9416,-.2571;-3.2146,-1.4638,-1.1958;-2.4638,.7322,-.9405;-4.4429,.1616,-.08;2.8113,-1.7417,-.0796;3.4004,-.3515,-.0919;1.8848,-.5282,.0654;2.9548,-2.616,1.1535;2.8277,-2.5321,-1.3749;4.1922,.2154,1.0201;1.0049,-.086,-1.0355;5.2574,1.0241,.9218;5.963,1.5268,2.1566;5.8548,1.5105,-.3736;-1.1961,.5814,-1.5851;-2.8861,1.8839,-.2947;-3.3727,-.3423,-.7739;-4.2267,1.5341,.3428;-5.4906,-.6957,.4526;-5.4055,-.8609,1.9062;-5.3301,-.9666,3.1005;3.6635,-.0117,-1.0867;1.4686,-.3745,1.0534;2.8727,-2.0538,2.0847;2.1783,-3.3867,1.159;3.9281,-3.117,1.1488;2.0107,-3.261,-1.3917;2.7288,-1.8912,-2.25;3.7702,-3.0833,-1.4524;3.8632,-.0557,2.0199;5.9531,2.6228,2.1911;5.5034,1.1533,3.0742;7.0168,1.2237,2.154;5.3358,1.1458,-1.2593;5.8483,2.6062,-.4069;6.9043,1.2023,-.4472;-.8841,1.5404,-1.9967;-1.2729,-.1732,-2.3661;-4.1526,1.6251,1.4317;-5.0055,2.2132,-.016;-5.3907,-1.6627,-.0459;-6.47,-.2849,.1845;-5.2627,-1.0759,4.1559; 0.4357243 0.1008882 0.0987063 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= 650 650 650 650 650 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.73D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 -6.98201666e-01 9.05618816e-01 7.01992457e-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 43 44 45 8 8 8 8 7 7 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 1 1 1 0.003865445 -0.012934191 0.003098022 -0.001011326 0.014032999 -0.003522491 -0.005926228 0.000284641 -0.013552145 -0.002195879 0.006877980 0.014057300 -0.002882976 0.003858733 -0.002187736 0.004126367 -0.000573569 0.000395204 -0.001665097 0.001988113 0.006338021 -0.006669715 0.001990054 -0.005831524 0.007553485 -0.005033998 -0.002362281 -0.000720467 -0.003525783 0.002484170 0.000446239 0.003880712 0.001044458 0.002694972 -0.002020275 0.000459202 -0.010534049 -0.003863599 0.003098098 -0.001481465 -0.000186231 -0.000870385 -0.001292272 -0.003058657 -0.000570720 -0.000482578 0.003667505 -0.000383545 0.006580021 0.010441861 -0.004099948 0.003556824 -0.002830972 0.002294831 0.002079341 -0.001625788 -0.000946163 0.002570866 -0.005066233 -0.006270413 0.004852415 -0.003149819 0.005461825 0.000878744 0.000052894 0.001364541 -0.001309440 -0.004181924 0.000324988 0.001187217 0.000007285 0.000328227 0.001093584 0.000907953 -0.000415265 -0.000091366 -0.001046149 -0.000926598 0.001510686 0.000425101 0.001541635 -0.001995141 0.000862494 0.000594029 0.001578405 -0.000267804 0.001497616 0.001309200 0.000189715 -0.002258803 -0.002040253 0.000104786 0.000997729 0.000441347 -0.000585081 0.000518719 -0.000450290 0.000404994 -0.002456763 0.000998011 -0.001590979 0.000619606 -0.002276835 0.000521797 0.000921083 0.001158831 0.001051129 0.000619970 -0.000383048 -0.000235622 -0.002401766 -0.002216489 -0.000146008 0.000961763 -0.001718613 -0.001233365 -0.000580761 -0.001160521 -0.000681526 0.001591492 -0.000940333 -0.000332057 0.000050985 0.000595525 0.000758166 -0.000733728 -0.001186642 0.001433512 0.000627824 0.001541867 0.000104083 -0.000947768 0.000011629 0.000323122 0.000027463 0.014057300 0.003638722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.74995127391 -1071.74995425956 -0.000002985652 -1071.74995427252 -0.000000012952 -1071.74995428209 -0.000000009571 -1071.74995428545 -0.000000003362 -1071.74995428586 -0.000000000409 -1071.74995428589 -0.000000000034 -1071.74995428597 -0.000000000076 -1071.74995428594 0.000000000029 -1071.74995429 9 1.067328951931e+03 -6.245494574362e+03 2.233213756769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT143538S Wed Oct 9 18:19:15 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 43 44 45 O O O O N N 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 H H H -0.019843 -0.271043 -0.309363 -0.340987 0.039419 -0.030527 0.304079 0.355120 -0.095117 -0.558245 -0.560902 0.174417 -0.125683 -0.073711 -0.600414 -0.738272 -0.162576 0.048983 0.047918 -0.145038 -0.849417 1.574504 -1.160615 0.151575 0.153015 0.127106 0.148049 0.143116 0.142557 0.170805 0.140774 0.094677 0.143305 0.132176 0.142973 0.133246 0.145977 0.145979 0.208000 0.201237 0.209309 0.188011 0.221753 0.191792 0.161881 -0.00000 -19.17534 -19.13023 -19.11993 -19.11345 -14.38471 -14.37584 -10.32834 -10.31235 -10.30673 -10.27993 -10.25996 -10.24688 -10.20314 -10.19783 -10.19168 -10.18938 -10.18842 -10.18039 -10.16813 -10.16723 -10.16527 -10.16519 -10.15940 -1.12046 -1.09960 -1.07431 -1.02982 -1.00420 -0.95261 -0.88879 -0.82241 -0.81242 -0.77394 -0.75647 -0.74140 -0.72643 -0.70413 -0.69601 -0.69297 -0.65554 -0.64581 -0.59778 -0.58136 -0.56519 -0.56154 -0.54267 -0.53864 -0.53076 -0.51496 -0.50151 -0.49554 -0.48549 -0.48126 -0.47416 -0.47135 -0.47020 -0.45406 -0.44663 -0.44418 -0.43894 -0.43636 -0.43629 -0.42652 -0.41201 -0.40565 -0.40368 -0.39642 -0.38835 -0.38798 -0.38191 -0.37623 -0.37076 -0.35822 -0.33427 -0.32515 -0.31996 -0.31766 -0.31233 -0.30889 -0.30132 -0.29085 -0.28826 -0.28429 -0.27723 -0.23072 -0.03347 -0.01434 -0.01334 -0.00466 0.00080 0.00849 0.01163 0.01273 0.01543 0.01920 0.01997 0.02272 0.02801 0.03330 0.03678 0.04006 0.04328 0.04446 0.04940 0.05073 0.05183 0.05573 0.05924 0.06396 0.06539 0.06757 0.07234 0.07468 0.07923 0.08044 0.08387 0.08701 0.09302 0.09764 0.10113 0.10403 0.10699 0.11004 0.11438 0.11578 0.11830 0.12071 0.12300 0.12656 0.12895 0.13170 0.13342 0.13398 0.13736 0.14031 0.14396 0.14833 0.15072 0.15285 0.15641 0.15871 0.16164 0.16568 0.16791 0.17120 0.17339 0.17821 0.18201 0.18454 0.18745 0.18922 0.19175 0.19417 0.19585 0.19736 0.20041 0.20426 0.20981 0.21188 0.21521 0.21616 0.21953 0.22298 0.22435 0.22616 0.22797 0.23050 0.23102 0.23497 0.23657 0.23916 0.24205 0.24476 0.24644 0.24750 0.25160 0.25477 0.25933 0.25964 0.26553 0.26731 0.26963 0.27083 0.27923 0.28356 0.28516 0.28663 0.28944 0.29184 0.29707 0.29830 0.30349 0.30675 0.30886 0.31161 0.31417 0.31886 0.32362 0.32752 0.32956 0.33548 0.34028 0.34115 0.34713 0.35013 0.35552 0.36046 0.36635 0.36916 0.37134 0.37251 0.37583 0.38086 0.38927 0.38983 0.40101 0.40718 0.40962 0.41887 0.42347 0.42853 0.43184 0.43950 0.43975 0.44577 0.45291 0.46120 0.47123 0.47407 0.48065 0.48436 0.49431 0.50207 0.51361 0.51537 0.51989 0.53312 0.53840 0.54192 0.55049 0.55285 0.56344 0.56660 0.57381 0.57739 0.58290 0.58349 0.58990 0.59516 0.60053 0.61114 0.61334 0.61762 0.61948 0.62807 0.63017 0.63657 0.64829 0.64960 0.65447 0.65632 0.66182 0.66353 0.66873 0.67561 0.67662 0.67861 0.68264 0.68639 0.69008 0.69713 0.69818 0.70334 0.70509 0.71001 0.71241 0.71778 0.72389 0.72623 0.73039 0.73378 0.73851 0.74425 0.74679 0.75040 0.75671 0.76112 0.76454 0.77380 0.78257 0.79084 0.79221 0.80483 0.81155 0.81522 0.83071 0.83603 0.84639 0.84708 0.85203 0.87737 0.88929 0.89654 0.90544 0.91292 0.92863 0.93738 0.94780 0.94872 0.96391 0.97600 0.98416 1.00019 1.00181 1.01611 1.02545 1.03953 1.04558 1.05302 1.06939 1.07884 1.08052 1.09014 1.10162 1.10649 1.12257 1.13031 1.13502 1.13899 1.14470 1.15484 1.17104 1.17222 1.17574 1.19671 1.20166 1.20775 1.21580 1.23134 1.23653 1.25025 1.25675 1.25956 1.26889 1.28306 1.28431 1.29401 1.30024 1.31304 1.32184 1.34141 1.35124 1.35941 1.36990 1.37158 1.38671 1.39822 1.40393 1.41100 1.41486 1.42199 1.43762 1.45183 1.45683 1.45880 1.46327 1.46760 1.48119 1.48667 1.49660 1.49911 1.50308 1.51213 1.51690 1.52335 1.54593 1.55466 1.56436 1.56753 1.57272 1.57597 1.57900 1.58717 1.58780 1.59280 1.60142 1.60534 1.61381 1.62097 1.62597 1.63425 1.64188 1.64516 1.65282 1.65769 1.67025 1.67427 1.67995 1.69028 1.69280 1.69877 1.70213 1.71268 1.71511 1.72312 1.73213 1.74257 1.74844 1.75324 1.76056 1.76656 1.77319 1.78430 1.79264 1.80121 1.82162 1.82544 1.83531 1.84673 1.84844 1.86050 1.86589 1.87652 1.89161 1.90058 1.90422 1.91884 1.92819 1.94681 1.95275 1.95900 1.96672 1.97024 1.97642 1.99866 2.01207 2.02056 2.03488 2.03940 2.04490 2.05492 2.07107 2.08722 2.10228 2.10370 2.10830 2.13148 2.13792 2.14195 2.16526 2.17076 2.17596 2.18704 2.20286 2.20483 2.21806 2.22826 2.24684 2.27823 2.30208 2.31897 2.34057 2.34897 2.35979 2.37803 2.39043 2.40337 2.41456 2.41716 2.42830 2.44218 2.45285 2.45751 2.46859 2.47692 2.48688 2.49987 2.50042 2.51118 2.51382 2.51811 2.52370 2.53376 2.54099 2.54407 2.54838 2.55694 2.57075 2.57748 2.58709 2.59884 2.60316 2.60856 2.61732 2.62764 2.62918 2.64055 2.64683 2.65322 2.65935 2.66655 2.68451 2.69237 2.69960 2.70716 2.71951 2.72603 2.74451 2.74917 2.76714 2.77043 2.78305 2.78605 2.81324 2.82488 2.84441 2.84762 2.86404 2.86534 2.87151 2.87492 2.88478 2.89011 2.89958 2.90896 2.90959 2.91645 2.92752 2.93183 2.94191 2.96209 2.96418 2.97876 2.99068 3.00284 3.01005 3.02194 3.03744 3.05682 3.06457 3.08810 3.09692 3.10609 3.11257 3.12235 3.15272 3.16464 3.20365 3.20857 3.22205 3.22888 3.24256 3.30250 3.32421 3.35539 3.35672 3.36932 3.38050 3.40892 3.44962 3.47957 3.50491 3.53817 3.54377 3.54850 3.57991 3.58893 3.61701 3.65222 3.66758 3.69394 3.71364 3.73870 3.74101 3.76050 3.79339 3.80901 3.81812 3.82721 3.83395 3.83634 3.83723 3.84607 3.84840 3.88204 3.91537 3.92448 3.98994 4.04962 4.08457 4.10972 4.14028 4.15715 4.19377 4.27410 4.30527 4.40032 4.56182 4.59224 4.68510 4.90167 4.95204 5.04446 5.06351 5.07292 5.09229 5.11549 5.23624 5.27619 5.33544 5.40427 5.65734 5.75276 5.81940 5.88970 23.54570 23.69034 23.80434 23.82320 23.84744 23.85992 23.86655 23.88397 23.88754 23.90294 23.93279 23.96753 23.98632 23.99140 24.01060 24.24979 25.11743 35.48229 35.58050 49.92139 50.00419 50.03187 50.06205 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 43 44 45 O O O O N N 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 H H H -0.025918 -0.264916 -0.306761 -0.338643 0.044358 -0.033984 0.270993 0.517937 -0.139435 -0.520175 -0.538161 -0.075810 -0.258281 0.120176 -0.608179 -0.727108 -0.144576 0.054575 0.058274 -0.155770 -0.894788 1.570190 -1.113045 0.143434 0.158801 0.126397 0.150569 0.146695 0.141799 0.167462 0.142428 0.089478 0.144142 0.133685 0.144688 0.138157 0.147582 0.147203 0.205940 0.201937 0.210955 0.190190 0.222839 0.192130 0.162536 -0.00000 -7.41857785e-01 -1.12423749e-01 1.08632173e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8856 -0.2858 2.7612 3.3558 -108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989 22.3447 -17.7877 -4.5570 -4.4988 -1.1161 -3.0989 -106.8567 -22.9641 32.6752 25.5615 42.5211 11.1890 -37.9943 2.0745 -3.5779 12.4851 -11437.2288 -2005.9233 -1426.3113 -46.8981 33.8497 24.9084 8.6550 -122.9825 -49.5430 -2377.9644 -2248.4825 -584.1153 -16.3158 -5.0096 6.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7499543 2.408E-9 2.775E-6 15.6938781,-2.8112278,-12.8826503,-4.9599034,-2.1253561,-3.0269118 C01 [X(C17H22N2O4)] 0.501957 -1.1898621 0.2745075 0.000004891 -0.000007125 0.000004302 0.000001359 -0.000009985 -0.000000734 -0.000000264 -0.000001474 0.000000874 0.000001584 0.000001263 -0.000001098 0.000000964 -0.000002471 0.000001640 0.000003953 0.000005950 -0.000002383 -0.000003527 -0.000006960 0.000004490 -0.000000101 0.000002822 0.000001830 0.000005589 0.000000493 -0.000008392 0.000000737 0.000003737 -0.000001896 0.000001056 -0.000000953 -0.000002526 0.000001760 0.000001957 0.000000543 -0.000010486 0.000015017 0.000002675 0.000000149 -0.000000687 -0.000000516 -0.000000183 0.000001045 0.000000072 0.000000124 -0.000001073 -0.000000678 0.000004769 0.000003051 -0.000003010 0.000001284 0.000005904 -0.000001073 -0.000006794 -0.000006156 -0.000000786 -0.000000076 -0.000000688 0.000001678 -0.000001326 -0.000002689 0.000001155 -0.000000734 -0.000000658 0.000000436 0.000000267 0.000000085 -0.000000358 -0.000000340 -0.000000283 0.000000674 -0.000002328 -0.000000011 -0.000000039 -0.000000544 0.000000019 0.000000471 -0.000000180 -0.000000289 -0.000000124 -0.000000238 -0.000000478 0.000001015 -0.000000034 0.000000265 0.000000014 -0.000000658 0.000000616 0.000000718 0.000000114 0.000000719 0.000000482 0.000000390 0.000000041 0.000000412 -0.000000408 0.000000371 0.000000391 -0.000000002 0.000000001 -0.000000448 0.000000047 -0.000000181 0.000000479 -0.000000670 0.000000625 0.000000452 0.000000419 0.000000511 0.000000293 0.000000207 0.000000323 -0.000000206 -0.000000518 -0.000000896 0.000000374 0.000000243 -0.000000225 -0.000000085 0.000000161 -0.000000669 0.000000120 -0.000000692 -0.000000310 -0.000000402 0.000000759 -0.000000147 -0.000000492 -0.000000436 -0.000000442 -0.000000270 -0.000000290 0.000000036 -0.000000078 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,.514,-.2787;-.9953,2.4063,-.4572;2.2601,-.5394,-2.8899;3.178,.7211,1.4319;2.4704,.3587,-.7634;4.2124,-.8005,.0141;-2.9552,.8551,1.4737;-3.4792,.8173,.0582;-2.0343,.3868,.3403;-3.3768,-.2123,2.4679;-2.7373,2.2131,2.1149;-4.4589,-.1763,-.4293;-.9343,1.232,-.1671;-5.4523,.0327,-1.3055;-6.3748,-1.0899,-1.7106;-5.7571,1.3529,-1.9654;1.3549,1.2537,-.7594;2.7942,-.4903,-1.8104;3.2874,.1456,.3747;3.9646,-1.333,-1.3141;5.099,-1.423,.985;4.7154,-2.801,1.3033;4.3959,-3.9357,1.5346;-3.523,1.7967,-.4037;-1.8215,-.675,.3207;-3.4648,-1.2017,2.0169;-2.6457,-.2787,3.2791;-4.3463,.0438,2.9068;-1.9606,2.1554,2.8846;-2.4403,2.9688,1.3889;-3.6638,2.54,2.5976;-4.3492,-1.1818,-.0312;-6.3327,-1.2561,-2.7937;-6.1244,-2.0288,-1.2122;-7.4166,-.8435,-1.4724;-5.083,2.1561,-1.67;-5.7046,1.2535,-3.0558;-6.7804,1.668,-1.7297;1.1674,1.6013,-1.7745;1.5611,2.0886,-.0918;3.6747,-2.3889,-1.2894;4.8237,-1.2183,-1.9813;5.0675,-.8028,1.884;6.1266,-1.404,.606;4.1124,-4.9365,1.7549; Gaussian 16 GINC-DEPAZ16 APULGAR Optimization Imiprothrin_RR CONF236 gas EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,.514,-.2787;-.9953,2.4063,-.4572;2.2601,-.5394,-2.8899;3.178,.7211,1.4319;2.4704,.3587,-.7634;4.2124,-.8005,.0141;-2.9552,.8551,1.4737;-3.4792,.8173,.0582;-2.0343,.3868,.3403;-3.3768,-.2123,2.4679;-2.7373,2.2131,2.1149;-4.4589,-.1763,-.4293;-.9343,1.232,-.1671;-5.4523,.0327,-1.3055;-6.3748,-1.0899,-1.7106;-5.7571,1.3529,-1.9654;1.3549,1.2537,-.7594;2.7942,-.4903,-1.8104;3.2874,.1456,.3747;3.9646,-1.333,-1.3141;5.099,-1.423,.985;4.7154,-2.801,1.3033;4.3959,-3.9357,1.5346;-3.523,1.7967,-.4037;-1.8215,-.675,.3207;-3.4648,-1.2017,2.0169;-2.6457,-.2787,3.2791;-4.3463,.0438,2.9068;-1.9606,2.1554,2.8846;-2.4403,2.9688,1.3889;-3.6638,2.54,2.5976;-4.3492,-1.1818,-.0312;-6.3327,-1.2561,-2.7937;-6.1244,-2.0288,-1.2122;-7.4166,-.8435,-1.4724;-5.083,2.1561,-1.67;-5.7046,1.2535,-3.0558;-6.7804,1.6681,-1.7297;1.1674,1.6013,-1.7745;1.5611,2.0886,-.0918;3.6747,-2.3889,-1.2894;4.8238,-1.2183,-1.9813;5.0675,-.8028,1.884;6.1266,-1.404,.606;4.1124,-4.9365,1.7549; Optimization Imiprothrin_RR CONF236 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 43 44 45 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3596 1.4416 1.2111 1.2053 1.2087 1.4302 1.3864 1.4172 1.3714 1.4523 1.4547 1.5099 1.5336 1.5184 1.5175 1.5339 1.4781 1.0837 1.477 1.0831 1.0909 1.0941 1.0946 1.0949 1.0892 1.0947 1.341 1.087 1.5084 1.5071 1.0966 1.0921 1.0966 1.0894 1.0962 1.0964 1.0893 1.0887 1.5252 1.0952 1.0939 1.4654 1.0926 1.0954 1.2013 1.0632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.1393 124.5808 122.7882 112.3204 112.2319 122.0555 123.8844 119.9945 117.9303 115.8468 119.9535 113.0952 123.7812 113.0136 119.7597 111.7197 116.1191 121.7582 115.5103 118.5363 117.1842 114.1102 112.9122 110.0382 110.1233 107.7808 107.8454 107.982 110.594 112.2311 109.3893 108.1593 107.8291 108.5152 126.9903 115.7327 117.2763 122.3397 110.8165 126.8438 120.8301 124.9239 114.246 110.7652 112.1508 110.8217 108.1577 106.5591 108.1726 113.7007 110.2659 110.2686 107.8763 107.9027 106.5363 107.2593 109.7794 109.8075 109.3527 109.5046 111.0566 126.7103 127.5136 105.7747 125.3555 128.2875 106.3433 103.0602 112.2135 112.6621 109.6917 110.2583 108.831 112.8188 106.7809 109.4726 110.3356 109.6912 107.5746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.9139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8576 178.5356 180.8827 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 0.3498 -179.6035 177.8707 -63.4119 58.9557 86.6435 -32.3491 -154.2464 -86.4592 154.5482 32.651 5.5816 -174.8135 179.3162 -1.0789 -3.3796 177.8725 -177.244 4.0081 175.8441 -5.4569 10.6933 -170.6077 4.7243 -113.2041 123.5433 169.5571 51.6286 -71.6239 105.5392 -15.8382 -132.0146 -57.8568 -179.2342 64.5894 3.3264 152.5991 -141.623 7.6497 -142.1806 3.684 -0.7168 145.1477 37.5009 157.9688 -83.1095 -31.909 88.5588 -152.5195 -175.9769 -55.509 63.4127 -153.3343 -32.4535 88.0461 -83.0453 37.8354 158.335 59.3986 -179.7207 -59.221 133.7994 -9.5215 -6.8822 -150.2031 143.1444 -37.1699 -144.3053 35.3805 -5.2699 174.4159 133.0407 -46.9101 -157.6581 22.3912 -13.2591 166.7902 179.8405 -0.1127 0.159 -179.7942 -120.8375 0.1063 121.1089 59.1204 -179.9358 -58.9332 0.2158 121.511 -121.1157 -179.7401 -58.4449 58.9284 177.5276 -62.7878 57.0484 -2.0731 117.6115 -122.5523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00101 0.00107 0.00163 0.00181 0.00243 0.00256 0.00271 0.00350 0.00375 0.00430 0.00617 0.01444 0.01468 0.01811 0.01883 0.01949 0.02102 0.02177 0.02415 0.02654 0.02841 0.02910 0.03473 0.03948 0.04355 0.04432 0.04554 0.04610 0.04716 0.04742 0.05110 0.05147 0.05330 0.05527 0.05636 0.05773 0.05842 0.06001 0.06264 0.06438 0.06507 0.06749 0.07443 0.08224 0.08428 0.09372 0.09563 0.09872 0.10130 0.11941 0.12041 0.12100 0.12358 0.12560 0.13041 0.13731 0.13816 0.14026 0.14116 0.14287 0.14400 0.14610 0.14658 0.15028 0.15739 0.16017 0.16057 0.16394 0.17111 0.18065 0.18227 0.18870 0.19575 0.20877 0.21055 0.21239 0.21749 0.22580 0.23103 0.23570 0.25051 0.25274 0.25583 0.26001 0.27098 0.27392 0.29317 0.29811 0.31341 0.31604 0.31738 0.31763 0.32168 0.32252 0.32387 0.32542 0.32640 0.32757 0.32925 0.33297 0.33344 0.33525 0.33564 0.33689 0.33835 0.34061 0.34171 0.34188 0.34362 0.34474 0.34738 0.34936 0.35054 0.35336 0.35521 0.37048 0.37505 0.38072 0.38833 0.39414 0.41090 0.42028 0.44085 0.61495 0.83803 0.84197 0.86204 1.09334 Angle between quadratic step and forces= 74.42 degrees. 1 2 0.00064900 0.00000025 0.00000012 0.00000002 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 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.56922 2.72418 2.28870 2.27775 2.28404 2.70262 2.61984 2.67804 2.59164 2.74442 2.74899 2.85325 2.89814 2.86930 2.86767 2.89871 2.79322 2.04789 2.79115 2.04670 2.06148 2.06750 2.06851 2.06913 2.05838 2.06862 2.53406 2.05406 2.85054 2.84799 2.07225 2.06376 2.07230 2.05867 2.07156 2.07182 2.05840 2.05730 2.88217 2.06960 2.06709 2.76921 2.06471 2.07002 2.27017 2.00909 2.00956 2.17434 2.14306 1.96036 1.95882 2.13027 2.16219 2.09430 2.05827 2.02191 2.09358 1.97388 2.16039 1.97246 2.09020 1.94988 2.02666 2.12508 2.01603 2.06885 2.04525 1.99160 1.97069 1.92053 1.92201 1.88113 1.88226 1.88464 1.93023 1.95880 1.90920 1.88774 1.88197 1.89395 2.21640 2.01992 2.04686 2.13523 1.93411 2.21384 2.10888 2.18033 1.99397 1.93322 1.95740 1.93420 1.88771 1.85981 1.88797 1.98445 1.92450 1.92455 1.88280 1.88326 1.85941 1.87203 1.91601 1.91650 1.90856 1.91122 1.93830 2.21151 2.22553 1.84612 2.18787 2.23904 1.85604 1.79874 1.95849 1.96632 1.91448 1.92437 1.89946 1.96906 1.86368 1.91066 1.92572 1.91447 1.87753 3.14009 3.13911 3.11603 3.15700 0.00611 -3.13467 3.10443 -1.10675 1.02897 1.51221 -0.56460 -2.69211 -1.50900 2.69737 0.56987 0.09742 -3.05107 3.12966 -0.01883 -0.05898 3.10446 -3.09349 0.06996 3.06906 -0.09524 0.18663 -2.97767 0.08245 -1.97578 2.15624 2.95933 0.90109 -1.25007 1.84201 -0.27643 -2.30409 -1.00979 -3.12823 1.12730 0.05806 2.66336 -2.47179 0.13351 -2.48152 0.06430 -0.01251 2.53331 0.65451 2.75708 -1.45054 -0.55692 1.54564 -2.66197 -3.07138 -0.96882 1.10676 -2.67619 -0.56642 1.53669 -1.44941 0.66035 2.76347 1.03670 -3.13672 -1.03360 2.33524 -0.16618 -0.12012 -2.62154 2.49834 -0.64874 -2.51860 0.61751 -0.09198 3.04413 2.32200 -0.81874 -2.75165 0.39080 -0.23141 2.91104 3.13881 -0.00197 0.00277 -3.13800 -2.10901 0.00186 2.11375 1.03185 -3.14047 -1.02858 0.00377 2.12077 -2.11387 -3.13706 -1.02006 1.02849 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0.00018 0.00010 0.00010 0.00009 -0.00006 -0.00001 0.00003 0.00007 0.00017 0.00023 0.00009 0.00015 -0.00026 -0.00033 0.00078 0.00071 0.00036 0.00040 0.00039 -0.00070 -0.00067 -0.00067 -0.00123 -0.00125 -0.00123 -0.00008 -0.00009 -0.00008 -0.00006 -0.00005 -0.00009 -0.00008 0.00012 0.00002 0.00012 0.00002 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 0.00008 0.00009 0.00008 0.00003 0.00004 0.00002 0.00004 0.00005 0.00004 0.00009 -0.00002 0.00009 -0.00002 -0.00019 -0.00021 -0.00020 -0.00022 -0.00020 -0.00022 -0.00046 -0.00045 -0.00045 -0.00043 -0.00035 -0.00033 -0.00002 -0.00002 -0.00000 0.00001 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 -0.00025 -0.00048 -0.00047 -0.00047 -0.00047 -0.00046 -0.00046 -0.00021 -0.00022 -0.00023 -0.00025 -0.00027 -0.00027 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00005 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00003 0.00007 0.00017 0.00023 0.00009 0.00015 -0.00026 -0.00033 0.00078 0.00071 0.00036 0.00040 0.00039 -0.00070 -0.00067 -0.00067 -0.00123 -0.00125 -0.00123 -0.00008 -0.00009 -0.00008 -0.00006 -0.00005 -0.00009 -0.00008 0.00012 0.00002 0.00012 0.00002 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 0.00008 0.00009 0.00008 0.00003 0.00004 0.00002 0.00004 0.00005 0.00004 0.00009 -0.00002 0.00009 -0.00002 -0.00019 -0.00021 -0.00020 -0.00022 -0.00020 -0.00022 -0.00046 -0.00045 -0.00045 -0.00043 -0.00035 -0.00033 -0.00002 -0.00002 -0.00000 0.00001 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 -0.00025 -0.00048 -0.00047 -0.00047 -0.00047 -0.00046 -0.00046 -0.00021 -0.00022 -0.00023 -0.00025 -0.00027 -0.00027 2.56925 2.72419 2.28869 2.27775 2.28404 2.70262 2.61983 2.67801 2.59169 2.74444 2.74902 2.85326 2.89817 2.86928 2.86767 2.89868 2.79322 2.04789 2.79114 2.04670 2.06148 2.06751 2.06851 2.06913 2.05838 2.06862 2.53406 2.05406 2.85054 2.84799 2.07225 2.06376 2.07230 2.05867 2.07156 2.07182 2.05840 2.05731 2.88216 2.06961 2.06708 2.76922 2.06471 2.07001 2.27017 2.00909 2.00955 2.17434 2.14307 1.96036 1.95876 2.13017 2.16209 2.09434 2.05824 2.02194 2.09354 1.97389 2.16036 1.97248 2.09015 1.94991 2.02667 2.12504 2.01601 2.06891 2.04524 1.99161 1.97069 1.92053 1.92202 1.88113 1.88225 1.88463 1.93024 1.95881 1.90921 1.88774 1.88197 1.89393 2.21642 2.01990 2.04685 2.13523 1.93410 2.21386 2.10889 2.18033 1.99397 1.93322 1.95740 1.93420 1.88770 1.85981 1.88797 1.98445 1.92451 1.92455 1.88280 1.88325 1.85941 1.87202 1.91601 1.91650 1.90856 1.91122 1.93831 2.21151 2.22554 1.84611 2.18787 2.23902 1.85606 1.79875 1.95849 1.96633 1.91445 1.92439 1.89947 1.96908 1.86369 1.91061 1.92571 1.91449 1.87754 3.14006 3.13910 3.11602 3.15701 0.00604 -3.13472 3.10485 -1.10633 1.02939 1.51240 -0.56441 -2.69193 -1.50890 2.69747 0.56996 0.09736 -3.05108 3.12968 -0.01876 -0.05881 3.10469 -3.09340 0.07011 3.06880 -0.09557 0.18741 -2.97695 0.08281 -1.97539 2.15663 2.95862 0.90042 -1.25075 1.84078 -0.27768 -2.30532 -1.00987 -3.12832 1.12722 0.05799 2.66330 -2.47188 0.13343 -2.48140 0.06432 -0.01239 2.53333 0.65440 2.75697 -1.45065 -0.55704 1.54553 -2.66208 -3.07148 -0.96891 1.10666 -2.67611 -0.56633 1.53677 -1.44939 0.66039 2.76349 1.03674 -3.13667 -1.03356 2.33533 -0.16620 -0.12002 -2.62156 2.49815 -0.64895 -2.51880 0.61728 -0.09218 3.04391 2.32153 -0.81918 -2.75210 0.39037 -0.23177 2.91070 3.13878 -0.00198 0.00277 -3.13799 -2.10925 0.00161 2.11350 1.03159 -3.14072 -1.02883 0.00329 2.12029 -2.11434 -3.13753 -1.02052 1.02804 3.09824 -1.09608 0.99546 -0.03643 2.05244 -2.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.005658 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.978678e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 1873.2452646781 45 45 45 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 -0.0433533013 0.000000 2.253208 0.000000 3.480137 5.019238 0.000000 3.427814 4.881039 4.594475 0.000000 2.312334 4.036988 2.317886 2.334843 0.000000 4.218433 6.134010 3.508922 2.322894 2.232255 0.000000 3.638118 3.158456 6.941557 6.134785 5.889646 7.499789 0.000000 3.721683 2.993389 6.593331 6.798140 6.023540 7.860100 1.509877 0.000000 2.336080 2.407015 5.452861 5.335773 4.637937 6.366886 1.533630 1.533930 0.000000 4.579316 4.591786 7.783782 6.701421 6.704933 7.997707 1.518366 2.622466 2.586087 0.000000 4.163071 3.112537 7.589382 6.138622 6.232451 7.860929 1.517507 2.594028 2.641754 2.532962 0.000000 4.726773 4.320601 7.164654 7.911496 6.957949 8.705109 2.635592 1.478107 2.605486 3.092885 3.891855 0.000000 1.359572 1.211129 4.555898 4.441710 3.565157 5.536539 2.630226 2.588274 1.477013 3.872261 3.069329 3.804597 0.000000 5.779392 5.120407 7.894292 9.080144 7.947899 9.789950 3.825635 2.523522 3.810146 4.313464 4.881042 1.340967 4.811071 0.000000 6.931448 6.537108 8.732509 10.218168 9.012937 10.730728 5.061244 3.892351 5.022697 5.217073 6.227028 2.479296 6.113312 1.508442 0.000000 6.261940 5.104834 8.289290 9.580013 8.374070 10.389796 4.463810 3.093596 4.484350 5.269684 5.148617 2.526551 5.148575 1.507090 2.532557 0.000000 1.441572 2.634977 2.928061 2.899841 1.430165 3.603273 4.870559 4.922128 3.666997 5.912082 5.091966 5.996185 2.364698 6.937352 8.132983 7.214214 0.000000 3.163640 4.958042 1.205336 3.482498 1.386357 2.331600 6.756624 6.675188 5.358116 7.514171 7.301713 7.390181 4.423734 8.278556 9.189206 8.749151 2.493595 0.000000 3.162948 4.913712 3.490299 1.208663 1.417156 1.371437 6.378246 6.807308 5.327272 6.994378 6.603056 7.794655 4.392869 8.900533 9.961664 9.420093 2.499766 2.328656 0.000000 4.306355 6.270332 2.453146 3.518398 2.323316 1.452284 7.774528 7.868764 6.456069 8.333963 8.321567 8.548470 5.647520 9.515424 10.349861 10.106931 3.716085 1.525177 2.344595 0.000000 5.404140 7.340547 4.884100 2.913313 3.625034 1.454702 8.384444 8.914263 7.387433 8.689272 8.712363 9.742096 6.691593 10.894755 11.790921 11.587317 4.921975 3.741155 2.472788 2.565338 0.000000 5.809296 7.926386 5.359613 3.845264 4.392596 2.432489 8.499130 9.044071 7.526466 8.575652 9.019055 9.698433 7.095566 10.872836 11.619157 11.730881 5.655820 4.327266 3.403533 3.093426 1.465402 0.000000 6.369512 8.558877 5.972676 4.814634 5.237433 3.489329 8.774731 9.316137 7.839550 8.668952 9.435486 9.818316 7.616663 10.991063 11.603450 11.971016 6.437444 5.062189 4.385404 3.882707 2.666515 1.201323 0.000000 3.953689 2.600714 6.714393 7.030578 6.173948 8.170489 2.175665 1.083699 2.181211 3.507608 2.670995 2.183934 2.660070 2.765359 4.263035 2.761738 4.920866 6.864174 7.050823 8.166255 9.307713 9.587716 9.966338 0.000000 2.432924 3.283585 5.194808 5.308345 4.545745 6.043032 2.226156 2.245876 1.083067 2.691331 3.521194 2.786969 2.159060 4.040807 5.003105 4.982738 3.869832 5.087339 5.174719 6.048501 6.992433 6.943842 7.124825 3.086908 0.000000 4.663964 5.023685 7.569048 6.940182 6.737310 7.944354 2.187506 2.813071 2.716788 1.090886 3.492788 2.832584 4.134736 4.063505 4.730189 5.257304 6.079979 7.370936 7.078515 8.143037 8.628612 8.365637 8.336656 3.853972 2.419725 0.000000 4.633381 4.888036 7.886126 6.190830 6.551466 7.613554 2.154264 3.502934 3.074607 1.094077 2.751851 4.129228 4.133637 5.384459 6.281821 6.312508 5.887428 7.452566 6.619466 8.118153 8.157943 8.028192 8.124147 4.317400 3.096493 1.765214 0.000000 5.583150 5.303521 8.808322 7.697283 7.748303 9.073714 2.155736 3.076544 3.471339 1.094606 2.814568 3.345284 4.743634 4.355106 5.169202 5.238587 6.885348 8.574663 8.043359 9.422424 9.749759 9.632173 9.702898 3.835386 3.684979 1.766367 1.770479 0.000000 4.175297 3.487477 7.643383 5.529245 6.014137 7.421866 2.161158 3.476388 3.099459 2.790153 1.094935 4.760281 3.349420 5.852705 7.150695 6.211236 5.008426 7.186938 6.154760 8.056452 8.139514 8.463847 8.906789 3.658197 3.821488 3.779601 2.559244 3.186003 0.000000 3.981976 2.410902 7.260095 6.051291 5.963163 7.768917 2.177163 2.734799 2.816194 3.487184 1.089247 4.156045 2.775833 4.995265 6.446745 4.986366 4.686126 7.042814 6.465711 8.175194 8.734479 9.192494 9.717396 2.399889 3.847186 4.340161 3.763145 3.806930 1.768827 0.000000 5.236535 4.058442 8.642247 7.174759 7.326859 8.936953 2.145714 3.074141 3.519516 2.770206 1.094667 4.143980 4.099315 4.971809 6.251852 5.158653 6.173448 8.385724 7.680788 9.407144 9.751550 10.020664 10.393519 3.095169 4.349047 3.791659 3.073431 2.606194 1.769504 1.772579 0.000000 4.875066 4.929970 7.229639 7.900634 7.029608 8.570231 2.890846 2.182065 2.820927 2.851520 4.327782 1.086962 4.184037 2.077412 2.632832 3.485405 6.244842 7.394071 7.761776 8.413512 9.505738 9.304293 9.301271 3.113352 2.601913 2.231018 3.830910 3.183459 5.034304 4.784179 4.607839 0.000000 7.233749 6.881868 8.623235 10.593298 9.177345 10.922057 5.837362 4.535886 5.567563 6.124611 7.004039 3.204237 6.498615 2.156575 1.096589 2.797178 8.338833 9.211653 10.225026 10.403325 12.041192 11.884147 11.875150 4.788115 5.512539 5.600842 7.171324 6.175056 7.936986 7.105953 7.113267 3.401600 0.000000 6.893592 6.822605 8.679479 10.054221 8.931478 10.481532 5.057136 4.087940 4.997488 4.938838 6.366796 2.611204 6.217870 2.170327 1.092092 3.484011 8.180411 9.070109 9.789245 10.113437 11.452471 11.154607 11.038980 4.696349 4.764196 4.264340 5.944413 4.942049 7.185273 6.731619 6.437600 2.294214 1.772451 0.000000 7.842476 7.268077 9.784692 11.096276 9.984954 11.723698 5.609685 4.539139 5.811122 5.678407 6.641374 3.206376 6.930446 2.157303 1.096616 2.796646 9.046810 10.222499 10.907167 11.392748 12.767684 12.598450 12.575350 4.824226 5.877788 5.283929 6.757021 5.421441 7.598973 6.890925 6.488167 3.405904 1.757990 1.772639 0.000000 5.718235 4.271160 7.916781 8.940043 7.817027 9.898619 4.012818 2.711243 4.057895 5.063825 4.453239 2.714590 4.508219 2.185864 3.493844 1.089399 6.564275 8.311084 8.848007 9.703561 11.114484 11.376387 11.714547 2.041153 4.755536 5.242750 6.030113 5.094317 5.522084 4.123278 4.513738 3.790200 3.803587 4.336771 3.805587 0.000000 6.580117 5.500879 8.165747 9.966114 8.537348 10.582586 5.313584 3.852186 5.075070 6.170758 6.038430 3.239533 5.576816 2.148844 2.783904 1.096224 7.423617 8.764845 9.687792 10.159566 11.841018 12.000729 12.248327 3.476838 5.495297 6.064392 7.199695 6.233904 7.079499 5.775289 6.146628 4.112869 2.600168 3.787923 3.136118 1.766823 0.000000 7.236696 5.969279 9.378223 10.491054 9.392852 11.400786 5.055170 3.849424 5.334116 5.721888 5.605828 3.237609 6.067027 2.148982 2.787664 1.096362 8.203449 9.815281 10.397540 11.163983 12.571598 12.701424 12.921690 3.519354 5.855329 5.767632 6.780411 5.482770 6.690261 5.500436 5.403605 4.113073 3.143707 3.790112 2.603641 1.767231 1.757234 0.000000 2.080230 2.657144 2.649699 3.885653 2.065025 4.270855 5.301279 5.056134 4.024675 6.475841 5.545148 6.051888 2.671617 6.819187 8.008256 6.931615 1.089260 2.650096 3.351557 4.080041 5.676172 6.437536 7.213407 4.890500 4.301748 6.609793 6.604005 7.398747 5.639041 4.989207 6.583102 6.420096 8.090442 8.164830 8.930459 6.275831 6.999107 7.948250 0.000000 2.080138 2.601843 3.901783 2.608794 2.066470 3.922687 4.936525 5.200330 4.001138 6.019003 4.833370 6.440840 2.639422 7.408611 8.700687 7.589989 1.088679 3.335407 2.640624 4.356371 5.099718 5.983638 6.853748 5.101997 4.387390 6.366500 5.887594 6.933248 4.611517 4.356392 5.893787 6.755031 8.988820 8.790606 9.544722 6.829292 7.891355 8.511219 1.795505 0.000000 4.628139 6.745036 2.825444 4.162303 3.045697 2.123954 7.881284 7.954570 6.553863 8.281233 8.595471 8.473013 5.967763 9.442870 10.141931 10.169481 4.350971 2.156682 3.056656 1.095186 2.852099 2.823954 3.299704 8.373236 5.978191 7.957062 8.079092 9.373527 8.356459 8.559866 9.656984 8.211179 10.183090 9.806048 11.199930 9.874190 10.215640 11.223343 4.737514 5.094038 0.000000 5.209843 7.022929 2.803292 4.256767 3.083579 2.128332 8.760610 8.788783 7.416089 9.383814 9.258669 9.469041 6.515439 10.373986 11.202601 10.888824 4.431329 2.162870 3.125911 1.093855 2.986080 3.647613 4.464234 9.013715 7.053647 9.202541 9.184054 10.467856 9.004808 9.036347 10.350363 9.378004 11.186077 11.005018 12.256616 10.470285 10.867878 11.960416 4.621894 5.014992 1.780256 0.000000 5.473603 7.248228 5.544394 2.469238 3.886225 2.056136 8.202480 8.888464 7.364280 8.484984 8.370395 9.823250 6.661024 11.024377 11.997066 11.689183 5.000012 4.349037 2.519121 3.424245 1.092600 2.110450 3.223061 9.262135 7.065278 8.542650 7.855792 9.506910 7.690685 8.416426 9.376529 9.616921 12.330866 11.676778 12.927419 11.154286 12.027805 12.630797 5.863049 4.955663 3.811279 3.895202 0.000000 6.277828 8.146764 5.283728 3.727308 4.283702 2.092482 9.398695 9.874512 8.359223 9.757073 9.691677 10.706630 7.576460 11.823224 12.718102 12.467358 5.629981 4.216436 3.242762 2.892411 1.095408 2.104537 3.204203 10.216561 7.986535 9.696731 9.239263 10.819904 9.124939 9.650129 10.741217 10.497468 12.915623 12.400889 13.713136 11.979517 12.666810 13.471597 6.268363 5.790384 3.251758 2.902739 1.765351 0.000000 7.002426 9.213976 6.658687 5.743326 6.089003 4.488460 9.141788 9.675612 8.253437 8.883347 9.907765 10.044736 8.198359 11.204542 11.695587 12.280210 7.227917 5.849504 5.330363 4.735493 3.729677 2.264427 1.063166 10.406426 7.445001 8.451713 8.348011 9.883250 9.404908 10.274430 10.820201 9.427915 11.972229 11.047585 12.652409 12.107381 12.563074 13.206623 7.991994 7.698690 3.993630 5.318809 4.244481 4.225490 0.000000 C17H22N2O4 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2544,.1517,-.5817;1.313,.0596,-2.1977;-2.3092,2.9416,-.2571;-3.2146,-1.4638,-1.1958;-2.4638,.7322,-.9405;-4.4429,.1616,-.08;2.8113,-1.7417,-.0796;3.4004,-.3515,-.0919;1.8848,-.5282,.0654;2.9548,-2.616,1.1535;2.8277,-2.5321,-1.3749;4.1922,.2154,1.0201;1.0049,-.086,-1.0355;5.2574,1.0241,.9218;5.963,1.5268,2.1566;5.8548,1.5105,-.3736;-1.1961,.5814,-1.5851;-2.8861,1.8839,-.2947;-3.3727,-.3423,-.7739;-4.2267,1.5341,.3428;-5.4906,-.6957,.4526;-5.4055,-.8609,1.9062;-5.3301,-.9666,3.1005;3.6635,-.0117,-1.0867;1.4686,-.3745,1.0534;2.8727,-2.0538,2.0847;2.1783,-3.3867,1.159;3.9281,-3.117,1.1488;2.0107,-3.261,-1.3917;2.7288,-1.8912,-2.25;3.7702,-3.0833,-1.4524;3.8632,-.0557,2.0199;5.9531,2.6228,2.1911;5.5034,1.1533,3.0742;7.0168,1.2237,2.154;5.3358,1.1458,-1.2593;5.8483,2.6062,-.4069;6.9043,1.2023,-.4472;-.8841,1.5404,-1.9967;-1.2729,-.1732,-2.3661;-4.1526,1.6251,1.4317;-5.0055,2.2132,-.016;-5.3907,-1.6627,-.0459;-6.47,-.2849,.1845;-5.2627,-1.0759,4.1559; 0.4357243 0.1008882 0.0987063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.73D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74995428595 -1071.74995429 1 1.067328951999e+03 -6.245494575358e+03 2.233213757696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 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= 710000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.01% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.89D+02 5.31D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 5.66D+01 1.75D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 1.08D+00 1.19D-01. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 4.04D-03 7.98D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 1.02D-05 3.56D-04. 114 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.93D-08 1.24D-05. 40 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 2.69D-11 4.38D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 3.25D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 832 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.281 18.937 215.330 -4.242 3.314 207.973 322.866 22.637 317.989 -9.089 8.494 316.178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95178S Wed Oct 9 21:41:49 2024 -19.17534 -19.13023 -19.11993 -19.11345 -14.38471 -14.37584 -10.32834 -10.31235 -10.30673 -10.27993 -10.25996 -10.24688 -10.20314 -10.19783 -10.19168 -10.18938 -10.18842 -10.18039 -10.16813 -10.16723 -10.16527 -10.16519 -10.15940 -1.12046 -1.09960 -1.07431 -1.02982 -1.00420 -0.95261 -0.88879 -0.82241 -0.81242 -0.77394 -0.75647 -0.74140 -0.72643 -0.70413 -0.69601 -0.69297 -0.65554 -0.64581 -0.59778 -0.58136 -0.56519 -0.56154 -0.54267 -0.53864 -0.53076 -0.51496 -0.50151 -0.49554 -0.48549 -0.48126 -0.47416 -0.47135 -0.47020 -0.45406 -0.44663 -0.44418 -0.43894 -0.43636 -0.43629 -0.42652 -0.41201 -0.40565 -0.40368 -0.39642 -0.38835 -0.38798 -0.38191 -0.37623 -0.37076 -0.35822 -0.33427 -0.32515 -0.31996 -0.31766 -0.31233 -0.30889 -0.30132 -0.29085 -0.28826 -0.28429 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3.84607 3.84840 3.88204 3.91537 3.92448 3.98994 4.04962 4.08457 4.10972 4.14028 4.15715 4.19377 4.27410 4.30527 4.40032 4.56182 4.59224 4.68510 4.90167 4.95204 5.04446 5.06351 5.07292 5.09229 5.11549 5.23624 5.27619 5.33544 5.40427 5.65734 5.75276 5.81940 5.88970 23.54570 23.69034 23.80434 23.82320 23.84744 23.85992 23.86655 23.88397 23.88754 23.90294 23.93279 23.96753 23.98632 23.99140 24.01060 24.24979 25.11743 35.48229 35.58050 49.92139 50.00419 50.03187 50.06205 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 43 44 45 O O O O N N 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 H H H -0.025918 -0.264916 -0.306761 -0.338643 0.044358 -0.033984 0.270993 0.517937 -0.139435 -0.520175 -0.538161 -0.075810 -0.258281 0.120175 -0.608179 -0.727108 -0.144576 0.054575 0.058274 -0.155770 -0.894787 1.570190 -1.113045 0.143434 0.158801 0.126397 0.150569 0.146695 0.141799 0.167462 0.142428 0.089478 0.144142 0.133685 0.144688 0.138157 0.147582 0.147203 0.205940 0.201937 0.210955 0.190190 0.222839 0.192130 0.162536 -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 N C C C C C C C C C C C C C C C C C -0.025918 -0.264916 -0.306761 -0.338643 0.044358 -0.033984 0.270993 0.661371 0.019366 -0.096515 -0.086472 0.013668 -0.258281 0.120175 -0.185664 -0.294166 0.263301 0.054575 0.058274 0.245375 -0.479818 1.570190 -0.950509 0.00000 -7.41858142e-01 -1.12423813e-01 1.08632039e+00 2.64281168e+02 1.89373443e+01 2.15329770e+02 -4.24209938e+00 3.31433018e+00 2.07973427e+02 -3.2031 -1.7493 -0.0003 0.0006 0.0010 2.6859 8.2996 15.8005 18.5169 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2037 15.7986 18.5156 23.7375 41.9558 48.1569 64.7181 80.3136 92.7737 120.7221 128.9454 139.9929 142.9426 166.3812 177.4403 188.0579 199.6201 227.3373 229.8485 245.9071 259.2875 271.1605 291.2695 298.1297 308.8928 332.3975 353.5027 357.9365 387.9253 401.6069 439.2462 451.6357 477.3043 505.2436 518.4790 548.3347 587.9204 605.3034 649.0419 662.1038 664.8626 682.3900 718.0958 745.6862 761.4946 773.5976 812.2272 835.6904 845.9367 877.6854 901.4831 923.5778 937.8438 960.8915 966.0747 975.5721 981.7023 986.7713 1009.2090 1012.9257 1015.0274 1036.1819 1040.9275 1064.7177 1092.2949 1099.8989 1106.1417 1118.3247 1141.3072 1166.0453 1178.6813 1195.4941 1202.6099 1212.4110 1214.6628 1257.8269 1260.5030 1317.8166 1324.5381 1351.3409 1354.3739 1383.1447 1395.6364 1408.9330 1412.6871 1416.4139 1423.8130 1427.5578 1431.2915 1452.5302 1461.8740 1471.3144 1472.7734 1485.9915 1487.0411 1489.3975 1492.5824 1493.3299 1496.0380 1499.5394 1513.0926 1515.4540 1722.7948 1764.7066 1793.0216 1847.1038 2220.5779 3000.5868 3009.3760 3017.3450 3022.7638 3026.4223 3032.3502 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 0 0 296.1928999999998 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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 Imiprothrin_RR CONF236 gas Redundant internal coordinates found in file. 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12.107381 12.563074 13.206623 7.991994 7.698690 3.993630 5.318809 4.244481 4.225490 0.000000 C17H22N2O4 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2544,.1517,-.5817;1.313,.0596,-2.1977;-2.3092,2.9416,-.2571;-3.2146,-1.4638,-1.1958;-2.4638,.7322,-.9405;-4.4429,.1616,-.08;2.8113,-1.7417,-.0796;3.4004,-.3515,-.0919;1.8848,-.5282,.0654;2.9548,-2.616,1.1535;2.8277,-2.5321,-1.3749;4.1922,.2154,1.0201;1.0049,-.086,-1.0355;5.2574,1.0241,.9218;5.963,1.5268,2.1566;5.8548,1.5105,-.3736;-1.1961,.5814,-1.5851;-2.8861,1.8839,-.2947;-3.3727,-.3423,-.7739;-4.2267,1.5341,.3428;-5.4906,-.6957,.4526;-5.4055,-.8609,1.9062;-5.3301,-.9666,3.1005;3.6635,-.0117,-1.0867;1.4686,-.3745,1.0534;2.8727,-2.0538,2.0847;2.1783,-3.3867,1.159;3.9281,-3.117,1.1488;2.0107,-3.261,-1.3917;2.7288,-1.8912,-2.25;3.7702,-3.0833,-1.4524;3.8632,-.0557,2.0199;5.9531,2.6228,2.1911;5.5034,1.1533,3.0742;7.0168,1.2237,2.154;5.3358,1.1458,-1.2593;5.8483,2.6062,-.4069;6.9043,1.2023,-.4472;-.8841,1.5404,-1.9967;-1.2729,-.1732,-2.3661;-4.1526,1.6251,1.4317;-5.0055,2.2132,-.016;-5.3907,-1.6627,-.0459;-6.47,-.2849,.1845;-5.2627,-1.0759,4.1559; 0.4357243 0.1008882 0.0987063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.73D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74995428581 -1071.74995429 1 1.067328951963e+03 -6.245494574977e+03 2.233213757351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT554.700S Wed Oct 9 21:42:59 2024 -19.17534 -19.13023 -19.11993 -19.11345 -14.38471 -14.37584 -10.32834 -10.31235 -10.30673 -10.27993 -10.25996 -10.24688 -10.20314 -10.19783 -10.19168 -10.18938 -10.18842 -10.18039 -10.16813 -10.16723 -10.16527 -10.16519 -10.15940 -1.12046 -1.09960 -1.07431 -1.02982 -1.00420 -0.95261 -0.88879 -0.82241 -0.81242 -0.77394 -0.75647 -0.74140 -0.72643 -0.70413 -0.69601 -0.69297 -0.65554 -0.64581 -0.59778 -0.58136 -0.56519 -0.56154 -0.54267 -0.53864 -0.53076 -0.51496 -0.50151 -0.49554 -0.48549 -0.48126 -0.47416 -0.47135 -0.47020 -0.45406 -0.44663 -0.44418 -0.43894 -0.43636 -0.43629 -0.42652 -0.41201 -0.40565 -0.40368 -0.39642 -0.38835 -0.38798 -0.38191 -0.37623 -0.37076 -0.35822 -0.33427 -0.32515 -0.31996 -0.31766 -0.31233 -0.30889 -0.30132 -0.29085 -0.28826 -0.28429 -0.27723 -0.23072 -0.03347 -0.01434 -0.01334 -0.00466 0.00080 0.00849 0.01163 0.01273 0.01543 0.01920 0.01997 0.02272 0.02801 0.03330 0.03678 0.04006 0.04328 0.04446 0.04940 0.05073 0.05183 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0.49431 0.50207 0.51361 0.51537 0.51989 0.53312 0.53840 0.54192 0.55049 0.55285 0.56344 0.56660 0.57381 0.57739 0.58290 0.58349 0.58990 0.59516 0.60053 0.61114 0.61334 0.61762 0.61948 0.62807 0.63017 0.63657 0.64829 0.64960 0.65447 0.65632 0.66182 0.66353 0.66873 0.67561 0.67662 0.67861 0.68264 0.68639 0.69008 0.69713 0.69818 0.70334 0.70509 0.71001 0.71241 0.71778 0.72389 0.72623 0.73039 0.73378 0.73851 0.74425 0.74679 0.75040 0.75671 0.76112 0.76454 0.77380 0.78257 0.79084 0.79221 0.80483 0.81155 0.81522 0.83071 0.83603 0.84639 0.84708 0.85203 0.87737 0.88929 0.89654 0.90544 0.91292 0.92863 0.93738 0.94780 0.94872 0.96391 0.97600 0.98416 1.00019 1.00181 1.01611 1.02545 1.03953 1.04558 1.05302 1.06939 1.07884 1.08052 1.09014 1.10162 1.10649 1.12257 1.13031 1.13502 1.13899 1.14470 1.15484 1.17104 1.17222 1.17574 1.19671 1.20166 1.20775 1.21580 1.23134 1.23653 1.25025 1.25675 1.25956 1.26889 1.28306 1.28431 1.29401 1.30024 1.31304 1.32184 1.34141 1.35124 1.35941 1.36990 1.37158 1.38671 1.39822 1.40393 1.41100 1.41486 1.42199 1.43762 1.45183 1.45683 1.45880 1.46327 1.46760 1.48119 1.48667 1.49660 1.49911 1.50308 1.51213 1.51690 1.52335 1.54593 1.55466 1.56436 1.56753 1.57272 1.57597 1.57900 1.58717 1.58780 1.59280 1.60142 1.60534 1.61381 1.62097 1.62597 1.63425 1.64188 1.64516 1.65282 1.65769 1.67025 1.67427 1.67995 1.69028 1.69280 1.69877 1.70213 1.71268 1.71511 1.72312 1.73213 1.74257 1.74844 1.75324 1.76056 1.76656 1.77319 1.78430 1.79264 1.80121 1.82162 1.82544 1.83531 1.84673 1.84844 1.86050 1.86589 1.87652 1.89161 1.90058 1.90422 1.91884 1.92819 1.94681 1.95275 1.95900 1.96672 1.97024 1.97642 1.99866 2.01207 2.02056 2.03488 2.03940 2.04490 2.05492 2.07107 2.08722 2.10228 2.10370 2.10830 2.13148 2.13792 2.14195 2.16526 2.17076 2.17596 2.18704 2.20286 2.20483 2.21806 2.22826 2.24684 2.27823 2.30208 2.31897 2.34057 2.34897 2.35979 2.37803 2.39043 2.40337 2.41456 2.41716 2.42830 2.44218 2.45285 2.45751 2.46859 2.47692 2.48688 2.49987 2.50042 2.51118 2.51382 2.51811 2.52370 2.53376 2.54099 2.54407 2.54838 2.55694 2.57075 2.57748 2.58709 2.59884 2.60316 2.60856 2.61732 2.62764 2.62918 2.64055 2.64683 2.65322 2.65935 2.66655 2.68451 2.69237 2.69960 2.70716 2.71951 2.72603 2.74451 2.74917 2.76714 2.77043 2.78305 2.78605 2.81324 2.82488 2.84441 2.84762 2.86404 2.86534 2.87151 2.87492 2.88478 2.89011 2.89958 2.90896 2.90959 2.91645 2.92752 2.93183 2.94191 2.96209 2.96418 2.97876 2.99068 3.00284 3.01005 3.02194 3.03744 3.05682 3.06457 3.08810 3.09692 3.10609 3.11257 3.12235 3.15272 3.16464 3.20365 3.20857 3.22205 3.22888 3.24256 3.30250 3.32421 3.35539 3.35672 3.36932 3.38050 3.40892 3.44962 3.47957 3.50491 3.53817 3.54377 3.54850 3.57991 3.58893 3.61701 3.65222 3.66758 3.69394 3.71364 3.73870 3.74101 3.76050 3.79339 3.80901 3.81812 3.82721 3.83395 3.83634 3.83723 3.84607 3.84840 3.88204 3.91537 3.92448 3.98994 4.04962 4.08457 4.10972 4.14028 4.15715 4.19377 4.27410 4.30527 4.40032 4.56182 4.59224 4.68510 4.90167 4.95204 5.04446 5.06351 5.07292 5.09229 5.11549 5.23624 5.27619 5.33544 5.40427 5.65734 5.75276 5.81940 5.88970 23.54570 23.69034 23.80434 23.82320 23.84744 23.85992 23.86655 23.88397 23.88754 23.90294 23.93279 23.96753 23.98632 23.99140 24.01060 24.24979 25.11743 35.48229 35.58050 49.92139 50.00419 50.03187 50.06205 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 43 44 45 O O O O N N 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 H H H -0.025918 -0.264916 -0.306761 -0.338643 0.044358 -0.033984 0.270993 0.517937 -0.139435 -0.520175 -0.538161 -0.075810 -0.258280 0.120176 -0.608179 -0.727108 -0.144576 0.054575 0.058274 -0.155770 -0.894788 1.570189 -1.113044 0.143434 0.158801 0.126397 0.150569 0.146695 0.141799 0.167462 0.142428 0.089478 0.144142 0.133685 0.144688 0.138157 0.147582 0.147203 0.205940 0.201937 0.210955 0.190190 0.222839 0.192130 0.162536 -0.00000 -1.8856 -0.2858 2.7612 3.3558 -108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989 22.3447 -17.7877 -4.5570 -4.4988 -1.1161 -3.0989 -106.8566 -22.9641 32.6753 25.5615 42.5211 11.1891 -37.9944 2.0744 -3.5779 12.4851 -11437.2288 -2005.9232 -1426.3111 -46.8980 33.8493 24.9083 8.6550 -122.9828 -49.5430 -2377.9644 -2248.4821 -584.1153 -16.3159 -5.0096 6.0756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Imiprothrin_RR CONF236 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7499543 RMSD=4.317e-09 Dipole=0.5019564,-1.1898635,0.2745077 Quadrupole=15.6938697,-2.8112192,-12.8826504,-4.9599096,-2.1253537,-3.0269154 PG=C01 [X(C17H22N2O4)] 0 0.2147310195 0.5139611574 -0.278713372 0 -0.9952868162 2.4062987049 -0.4572127067 0 2.2601399878 -0.5394083006 -2.8898563513 0 3.1779539316 0.7211436748 1.4319289128 0 2.4703603403 0.358660678 -0.7633858588 0 4.2124303644 -0.8005121214 0.0140933294 0 -2.9552260477 0.8551257541 1.4736800811 0 -3.4792375564 0.8173486222 0.0581543694 0 -2.0342509099 0.3868350226 0.3403093843 0 -3.3767871748 -0.2122527598 2.4678753088 0 -2.7372990375 2.2131105751 2.1149378413 0 -4.4589422786 -0.176317548 -0.4292932489 0 -0.9343431409 1.2320158381 -0.1670749834 0 -5.4523298849 0.0327334481 -1.305461769 0 -6.3748436365 -1.0898821577 -1.7105541649 0 -5.7571354016 1.3529339506 -1.96537416 0 1.354869991 1.2536676506 -0.7593857576 0 2.7942385662 -0.4903339806 -1.8104281798 0 3.2874462306 0.1456280432 0.3747343795 0 3.9645627709 -1.3330456917 -1.3140998389 0 5.0989846563 -1.4229888696 0.9850212709 0 4.7154110385 -2.8010325086 1.3032515726 0 4.395944303 -3.9357494306 1.5346289156 0 -3.5229880551 1.7967268749 -0.403698631 0 -1.8215115581 -0.6749527585 0.3207172931 0 -3.464842605 -1.2016576579 2.0169237489 0 -2.6456802703 -0.278682767 3.2790923955 0 -4.346275237 0.0438064143 2.9068383983 0 -1.9606447629 2.1554136875 2.8845888945 0 -2.4402547833 2.9688086289 1.3888915031 0 -3.6638436148 2.5399851394 2.5976003481 0 -4.3491951579 -1.1817992741 -0.031238333 0 -6.3327258661 -1.2560587741 -2.7936601837 0 -6.1243987167 -2.0288058105 -1.2121912844 0 -7.4165633028 -0.8435469593 -1.4724264365 0 -5.0829929907 2.1561032098 -1.6700075571 0 -5.7046282182 1.2534519528 -3.0558115063 0 -6.7804465255 1.6680498494 -1.7296917695 0 1.1673969328 1.6013404955 -1.7745039145 0 1.5610982967 2.0885523626 -0.0918087004 0 3.6747316704 -2.3888962587 -1.2894005137 0 4.8237496086 -1.2182749557 -1.9812915746 0 5.0674573349 -0.8028406263 1.884018579 0 6.1265565072 -1.4040404012 0.6060004996 0 4.1123658414 -4.9364514047 1.7548598141 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,.514,-.2787;-.9953,2.4063,-.4572;2.2601,-.5394,-2.8899;3.178,.7211,1.4319;2.4704,.3587,-.7634;4.2124,-.8005,.0141;-2.9552,.8551,1.4737;-3.4792,.8173,.0582;-2.0343,.3868,.3403;-3.3768,-.2123,2.4679;-2.7373,2.2131,2.1149;-4.4589,-.1763,-.4293;-.9343,1.232,-.1671;-5.4523,.0327,-1.3055;-6.3748,-1.0899,-1.7106;-5.7571,1.3529,-1.9654;1.3549,1.2537,-.7594;2.7942,-.4903,-1.8104;3.2874,.1456,.3747;3.9646,-1.333,-1.3141;5.099,-1.423,.985;4.7154,-2.801,1.3033;4.3959,-3.9357,1.5346;-3.523,1.7967,-.4037;-1.8215,-.675,.3207;-3.4648,-1.2017,2.0169;-2.6457,-.2787,3.2791;-4.3463,.0438,2.9068;-1.9606,2.1554,2.8846;-2.4403,2.9688,1.3889;-3.6638,2.54,2.5976;-4.3492,-1.1818,-.0312;-6.3327,-1.2561,-2.7937;-6.1244,-2.0288,-1.2122;-7.4166,-.8435,-1.4724;-5.083,2.1561,-1.67;-5.7046,1.2535,-3.0558;-6.7804,1.6681,-1.7297;1.1674,1.6013,-1.7745;1.5611,2.0886,-.0918;3.6747,-2.3889,-1.2894;4.8238,-1.2183,-1.9813;5.0675,-.8028,1.884;6.1266,-1.404,.606;4.1124,-4.9365,1.7549; 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 Imiprothrin_RR CONF236 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 43 44 45 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 661 A 638 A 638 1004 661 85 85 1873.2452646781 45 45 45 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 -0.0433533013 0.000000 2.253208 0.000000 3.480137 5.019238 0.000000 3.427814 4.881039 4.594475 0.000000 2.312334 4.036988 2.317886 2.334843 0.000000 4.218433 6.134010 3.508922 2.322894 2.232255 0.000000 3.638118 3.158456 6.941557 6.134785 5.889646 7.499789 0.000000 3.721683 2.993389 6.593331 6.798140 6.023540 7.860100 1.509877 0.000000 2.336080 2.407015 5.452861 5.335773 4.637937 6.366886 1.533630 1.533930 0.000000 4.579316 4.591786 7.783782 6.701421 6.704933 7.997707 1.518366 2.622466 2.586087 0.000000 4.163071 3.112537 7.589382 6.138622 6.232451 7.860929 1.517507 2.594028 2.641754 2.532962 0.000000 4.726773 4.320601 7.164654 7.911496 6.957949 8.705109 2.635592 1.478107 2.605486 3.092885 3.891855 0.000000 1.359572 1.211129 4.555898 4.441710 3.565157 5.536539 2.630226 2.588274 1.477013 3.872261 3.069329 3.804597 0.000000 5.779392 5.120407 7.894292 9.080144 7.947899 9.789950 3.825635 2.523522 3.810146 4.313464 4.881042 1.340967 4.811071 0.000000 6.931448 6.537108 8.732509 10.218168 9.012937 10.730728 5.061244 3.892351 5.022697 5.217073 6.227028 2.479296 6.113312 1.508442 0.000000 6.261940 5.104834 8.289290 9.580013 8.374070 10.389796 4.463810 3.093596 4.484350 5.269684 5.148617 2.526551 5.148575 1.507090 2.532557 0.000000 1.441572 2.634977 2.928061 2.899841 1.430165 3.603273 4.870559 4.922128 3.666997 5.912082 5.091966 5.996185 2.364698 6.937352 8.132983 7.214214 0.000000 3.163640 4.958042 1.205336 3.482498 1.386357 2.331600 6.756624 6.675188 5.358116 7.514171 7.301713 7.390181 4.423734 8.278556 9.189206 8.749151 2.493595 0.000000 3.162948 4.913712 3.490299 1.208663 1.417156 1.371437 6.378246 6.807308 5.327272 6.994378 6.603056 7.794655 4.392869 8.900533 9.961664 9.420093 2.499766 2.328656 0.000000 4.306355 6.270332 2.453146 3.518398 2.323316 1.452284 7.774528 7.868764 6.456069 8.333963 8.321567 8.548470 5.647520 9.515424 10.349861 10.106931 3.716085 1.525177 2.344595 0.000000 5.404140 7.340547 4.884100 2.913313 3.625034 1.454702 8.384444 8.914263 7.387433 8.689272 8.712363 9.742096 6.691593 10.894755 11.790921 11.587317 4.921975 3.741155 2.472788 2.565338 0.000000 5.809296 7.926386 5.359613 3.845264 4.392596 2.432489 8.499130 9.044071 7.526466 8.575652 9.019055 9.698433 7.095566 10.872836 11.619157 11.730881 5.655820 4.327266 3.403533 3.093426 1.465402 0.000000 6.369512 8.558877 5.972676 4.814634 5.237433 3.489329 8.774731 9.316137 7.839550 8.668952 9.435486 9.818316 7.616663 10.991063 11.603450 11.971016 6.437444 5.062189 4.385404 3.882707 2.666515 1.201323 0.000000 3.953689 2.600714 6.714393 7.030578 6.173948 8.170489 2.175665 1.083699 2.181211 3.507608 2.670995 2.183934 2.660070 2.765359 4.263035 2.761738 4.920866 6.864174 7.050823 8.166255 9.307713 9.587716 9.966338 0.000000 2.432924 3.283585 5.194808 5.308345 4.545745 6.043032 2.226156 2.245876 1.083067 2.691331 3.521194 2.786969 2.159060 4.040807 5.003105 4.982738 3.869832 5.087339 5.174719 6.048501 6.992433 6.943842 7.124825 3.086908 0.000000 4.663964 5.023685 7.569048 6.940182 6.737310 7.944354 2.187506 2.813071 2.716788 1.090886 3.492788 2.832584 4.134736 4.063505 4.730189 5.257304 6.079979 7.370936 7.078515 8.143037 8.628612 8.365637 8.336656 3.853972 2.419725 0.000000 4.633381 4.888036 7.886126 6.190830 6.551466 7.613554 2.154264 3.502934 3.074607 1.094077 2.751851 4.129228 4.133637 5.384459 6.281821 6.312508 5.887428 7.452566 6.619466 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6.173448 8.385724 7.680788 9.407144 9.751550 10.020664 10.393519 3.095169 4.349047 3.791659 3.073431 2.606194 1.769504 1.772579 0.000000 4.875066 4.929970 7.229639 7.900634 7.029608 8.570231 2.890846 2.182065 2.820927 2.851520 4.327782 1.086962 4.184037 2.077412 2.632832 3.485405 6.244842 7.394071 7.761776 8.413512 9.505738 9.304293 9.301271 3.113352 2.601913 2.231018 3.830910 3.183459 5.034304 4.784179 4.607839 0.000000 7.233749 6.881868 8.623235 10.593298 9.177345 10.922057 5.837362 4.535886 5.567563 6.124611 7.004039 3.204237 6.498615 2.156575 1.096589 2.797178 8.338833 9.211653 10.225026 10.403325 12.041192 11.884147 11.875150 4.788115 5.512539 5.600842 7.171324 6.175056 7.936986 7.105953 7.113267 3.401600 0.000000 6.893592 6.822605 8.679479 10.054221 8.931478 10.481532 5.057136 4.087940 4.997488 4.938838 6.366796 2.611204 6.217870 2.170327 1.092092 3.484011 8.180411 9.070109 9.789245 10.113437 11.452471 11.154607 11.038980 4.696349 4.764196 4.264340 5.944413 4.942049 7.185273 6.731619 6.437600 2.294214 1.772451 0.000000 7.842476 7.268077 9.784692 11.096276 9.984954 11.723698 5.609685 4.539139 5.811122 5.678407 6.641374 3.206376 6.930446 2.157303 1.096616 2.796646 9.046810 10.222499 10.907167 11.392748 12.767684 12.598450 12.575350 4.824226 5.877788 5.283929 6.757021 5.421441 7.598973 6.890925 6.488167 3.405904 1.757990 1.772639 0.000000 5.718235 4.271160 7.916781 8.940043 7.817027 9.898619 4.012818 2.711243 4.057895 5.063825 4.453239 2.714590 4.508219 2.185864 3.493844 1.089399 6.564275 8.311084 8.848007 9.703561 11.114484 11.376387 11.714547 2.041153 4.755536 5.242750 6.030113 5.094317 5.522084 4.123278 4.513738 3.790200 3.803587 4.336771 3.805587 0.000000 6.580117 5.500879 8.165747 9.966114 8.537348 10.582586 5.313584 3.852186 5.075070 6.170758 6.038430 3.239533 5.576816 2.148844 2.783904 1.096224 7.423617 8.764845 9.687792 10.159566 11.841018 12.000729 12.248327 3.476838 5.495297 6.064392 7.199695 6.233904 7.079499 5.775289 6.146628 4.112869 2.600168 3.787923 3.136118 1.766823 0.000000 7.236696 5.969279 9.378223 10.491054 9.392852 11.400786 5.055170 3.849424 5.334116 5.721888 5.605828 3.237609 6.067027 2.148982 2.787664 1.096362 8.203449 9.815281 10.397540 11.163983 12.571598 12.701424 12.921690 3.519354 5.855329 5.767632 6.780411 5.482770 6.690261 5.500436 5.403605 4.113073 3.143707 3.790112 2.603641 1.767231 1.757234 0.000000 2.080230 2.657144 2.649699 3.885653 2.065025 4.270855 5.301279 5.056134 4.024675 6.475841 5.545148 6.051888 2.671617 6.819187 8.008256 6.931615 1.089260 2.650096 3.351557 4.080041 5.676172 6.437536 7.213407 4.890500 4.301748 6.609793 6.604005 7.398747 5.639041 4.989207 6.583102 6.420096 8.090442 8.164830 8.930459 6.275831 6.999107 7.948250 0.000000 2.080138 2.601843 3.901783 2.608794 2.066470 3.922687 4.936525 5.200330 4.001138 6.019003 4.833370 6.440840 2.639422 7.408611 8.700687 7.589989 1.088679 3.335407 2.640624 4.356371 5.099718 5.983638 6.853748 5.101997 4.387390 6.366500 5.887594 6.933248 4.611517 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12.107381 12.563074 13.206623 7.991994 7.698690 3.993630 5.318809 4.244481 4.225490 0.000000 C17H22N2O4 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2544,.1517,-.5817;1.313,.0596,-2.1977;-2.3092,2.9416,-.2571;-3.2146,-1.4638,-1.1958;-2.4638,.7322,-.9405;-4.4429,.1616,-.08;2.8113,-1.7417,-.0796;3.4004,-.3515,-.0919;1.8848,-.5282,.0654;2.9548,-2.616,1.1535;2.8277,-2.5321,-1.3749;4.1922,.2154,1.0201;1.0049,-.086,-1.0355;5.2574,1.0241,.9218;5.963,1.5268,2.1566;5.8548,1.5105,-.3736;-1.1961,.5814,-1.5851;-2.8861,1.8839,-.2947;-3.3727,-.3423,-.7739;-4.2267,1.5341,.3428;-5.4906,-.6957,.4526;-5.4055,-.8609,1.9062;-5.3301,-.9666,3.1005;3.6635,-.0117,-1.0867;1.4686,-.3745,1.0534;2.8727,-2.0538,2.0847;2.1783,-3.3867,1.159;3.9281,-3.117,1.1488;2.0107,-3.261,-1.3917;2.7288,-1.8912,-2.25;3.7702,-3.0833,-1.4524;3.8632,-.0557,2.0199;5.9531,2.6228,2.1911;5.5034,1.1533,3.0742;7.0168,1.2237,2.154;5.3358,1.1458,-1.2593;5.8483,2.6062,-.4069;6.9043,1.2023,-.4472;-.8841,1.5404,-1.9967;-1.2729,-.1732,-2.3661;-4.1526,1.6251,1.4317;-5.0055,2.2132,-.016;-5.3907,-1.6627,-.0459;-6.47,-.2849,.1845;-5.2627,-1.0759,4.1559; 0.4357243 0.1008882 0.0987063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.73D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74995428581 -1071.74995429 1 1.067328951963e+03 -6.245494574977e+03 2.233213757351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9819 248.87 0.0024 0.000 85 86 0.70235 -1071.56687197 2 Singlet-A 5.2550 235.94 0.1701 0.000 85 87 0.66822 85 93 -0.14322 3 Singlet-A 5.3421 232.09 0.0010 0.000 76 86 -0.10817 79 86 0.13383 82 86 0.64539 83 86 -0.14670 4 Singlet-A 5.5239 224.45 0.0171 0.000 85 87 -0.10610 85 88 -0.30639 85 89 -0.12857 85 90 0.59053 85 91 -0.12819 5 Singlet-A 5.6358 219.99 0.0001 0.000 85 88 0.62327 85 90 0.28779 85 91 -0.10885 6 Singlet-A 5.7087 217.18 0.0087 0.000 81 87 0.30335 81 93 -0.10104 83 87 -0.28222 84 86 -0.15518 84 87 0.46452 84 93 -0.14042 7 Singlet-A 5.8309 212.63 0.0025 0.000 85 89 0.67901 85 90 0.10797 8 Singlet-A 5.8706 211.19 0.0348 0.000 83 86 0.32389 84 86 0.59972 9 Singlet-A 5.9826 207.24 0.0266 0.000 85 89 0.12767 85 90 0.13520 85 91 0.33106 85 93 -0.21419 85 94 0.47647 85 95 -0.12586 85 96 0.21902 10 Singlet-A 6.0987 203.30 0.0010 0.000 85 90 -0.11964 85 91 -0.24793 85 92 -0.19603 85 93 -0.22470 85 94 -0.17678 85 95 -0.34960 85 96 0.37989 85 97 0.10478 85 98 0.11905 PT37794.100S Wed Oct 9 23:03:37 2024 -19.17534 -19.13023 -19.11993 -19.11345 -14.38471 -14.37584 -10.32834 -10.31235 -10.30673 -10.27993 -10.25996 -10.24688 -10.20314 -10.19783 -10.19168 -10.18938 -10.18842 -10.18039 -10.16813 -10.16723 -10.16527 -10.16519 -10.15940 -1.12046 -1.09960 -1.07431 -1.02982 -1.00420 -0.95261 -0.88879 -0.82241 -0.81242 -0.77394 -0.75647 -0.74140 -0.72643 -0.70413 -0.69601 -0.69297 -0.65554 -0.64581 -0.59778 -0.58136 -0.56519 -0.56154 -0.54267 -0.53864 -0.53076 -0.51496 -0.50151 -0.49554 -0.48549 -0.48126 -0.47416 -0.47135 -0.47020 -0.45406 -0.44663 -0.44418 -0.43894 -0.43636 -0.43629 -0.42652 -0.41201 -0.40565 -0.40368 -0.39642 -0.38835 -0.38798 -0.38191 -0.37623 -0.37076 -0.35822 -0.33427 -0.32515 -0.31996 -0.31766 -0.31233 -0.30889 -0.30132 -0.29085 -0.28826 -0.28429 -0.27723 -0.23072 -0.03347 -0.01434 -0.01334 -0.00466 0.00080 0.00849 0.01163 0.01273 0.01543 0.01920 0.01997 0.02272 0.02801 0.03330 0.03678 0.04006 0.04328 0.04446 0.04940 0.05073 0.05183 0.05573 0.05924 0.06396 0.06539 0.06757 0.07234 0.07468 0.07923 0.08044 0.08387 0.08701 0.09302 0.09764 0.10113 0.10403 0.10699 0.11004 0.11438 0.11578 0.11830 0.12071 0.12300 0.12656 0.12895 0.13170 0.13342 0.13398 0.13736 0.14031 0.14396 0.14833 0.15072 0.15285 0.15641 0.15871 0.16164 0.16568 0.16791 0.17120 0.17339 0.17821 0.18201 0.18454 0.18745 0.18922 0.19175 0.19417 0.19585 0.19736 0.20041 0.20426 0.20981 0.21188 0.21521 0.21616 0.21953 0.22298 0.22435 0.22616 0.22797 0.23050 0.23102 0.23497 0.23657 0.23916 0.24205 0.24476 0.24644 0.24750 0.25160 0.25477 0.25933 0.25964 0.26553 0.26731 0.26963 0.27083 0.27923 0.28356 0.28516 0.28663 0.28944 0.29184 0.29707 0.29830 0.30349 0.30675 0.30886 0.31161 0.31417 0.31886 0.32362 0.32752 0.32956 0.33548 0.34028 0.34115 0.34713 0.35013 0.35552 0.36046 0.36635 0.36916 0.37134 0.37251 0.37583 0.38086 0.38927 0.38983 0.40101 0.40718 0.40962 0.41887 0.42347 0.42853 0.43184 0.43950 0.43975 0.44577 0.45291 0.46120 0.47123 0.47407 0.48065 0.48436 0.49431 0.50207 0.51361 0.51537 0.51989 0.53312 0.53840 0.54192 0.55049 0.55285 0.56344 0.56660 0.57381 0.57739 0.58290 0.58349 0.58990 0.59516 0.60053 0.61114 0.61334 0.61762 0.61948 0.62807 0.63017 0.63657 0.64829 0.64960 0.65447 0.65632 0.66182 0.66353 0.66873 0.67561 0.67662 0.67861 0.68264 0.68639 0.69008 0.69713 0.69818 0.70334 0.70509 0.71001 0.71241 0.71778 0.72389 0.72623 0.73039 0.73378 0.73851 0.74425 0.74679 0.75040 0.75671 0.76112 0.76454 0.77380 0.78257 0.79084 0.79221 0.80483 0.81155 0.81522 0.83071 0.83603 0.84639 0.84708 0.85203 0.87737 0.88929 0.89654 0.90544 0.91292 0.92863 0.93738 0.94780 0.94872 0.96391 0.97600 0.98416 1.00019 1.00181 1.01611 1.02545 1.03953 1.04558 1.05302 1.06939 1.07884 1.08052 1.09014 1.10162 1.10649 1.12257 1.13031 1.13502 1.13899 1.14470 1.15484 1.17104 1.17222 1.17574 1.19671 1.20166 1.20775 1.21580 1.23134 1.23653 1.25025 1.25675 1.25956 1.26889 1.28306 1.28431 1.29401 1.30024 1.31304 1.32184 1.34141 1.35124 1.35941 1.36990 1.37158 1.38671 1.39822 1.40393 1.41100 1.41486 1.42199 1.43762 1.45183 1.45683 1.45880 1.46327 1.46760 1.48119 1.48667 1.49660 1.49911 1.50308 1.51213 1.51690 1.52335 1.54593 1.55466 1.56436 1.56753 1.57272 1.57597 1.57900 1.58717 1.58780 1.59280 1.60142 1.60534 1.61381 1.62097 1.62597 1.63425 1.64188 1.64516 1.65282 1.65769 1.67025 1.67427 1.67995 1.69028 1.69280 1.69877 1.70213 1.71268 1.71511 1.72312 1.73213 1.74257 1.74844 1.75324 1.76056 1.76656 1.77319 1.78430 1.79264 1.80121 1.82162 1.82544 1.83531 1.84673 1.84844 1.86050 1.86589 1.87652 1.89161 1.90058 1.90422 1.91884 1.92819 1.94681 1.95275 1.95900 1.96672 1.97024 1.97642 1.99866 2.01207 2.02056 2.03488 2.03940 2.04490 2.05492 2.07107 2.08722 2.10228 2.10370 2.10830 2.13148 2.13792 2.14195 2.16526 2.17076 2.17596 2.18704 2.20286 2.20483 2.21806 2.22826 2.24684 2.27823 2.30208 2.31897 2.34057 2.34897 2.35979 2.37803 2.39043 2.40337 2.41456 2.41716 2.42830 2.44218 2.45285 2.45751 2.46859 2.47692 2.48688 2.49987 2.50042 2.51118 2.51382 2.51811 2.52370 2.53376 2.54099 2.54407 2.54838 2.55694 2.57075 2.57748 2.58709 2.59884 2.60316 2.60856 2.61732 2.62764 2.62918 2.64055 2.64683 2.65322 2.65935 2.66655 2.68451 2.69237 2.69960 2.70716 2.71951 2.72603 2.74451 2.74917 2.76714 2.77043 2.78305 2.78605 2.81324 2.82488 2.84441 2.84762 2.86404 2.86534 2.87151 2.87492 2.88478 2.89011 2.89958 2.90896 2.90959 2.91645 2.92752 2.93183 2.94191 2.96209 2.96418 2.97876 2.99068 3.00284 3.01005 3.02194 3.03744 3.05682 3.06457 3.08810 3.09692 3.10609 3.11257 3.12235 3.15272 3.16464 3.20365 3.20857 3.22205 3.22888 3.24256 3.30250 3.32421 3.35539 3.35672 3.36932 3.38050 3.40892 3.44962 3.47957 3.50491 3.53817 3.54377 3.54850 3.57991 3.58893 3.61701 3.65222 3.66758 3.69394 3.71364 3.73870 3.74101 3.76050 3.79339 3.80901 3.81812 3.82721 3.83395 3.83634 3.83723 3.84607 3.84840 3.88204 3.91537 3.92448 3.98994 4.04962 4.08457 4.10972 4.14028 4.15715 4.19377 4.27410 4.30527 4.40032 4.56182 4.59224 4.68510 4.90167 4.95204 5.04446 5.06351 5.07292 5.09229 5.11549 5.23624 5.27619 5.33544 5.40427 5.65734 5.75276 5.81940 5.88970 23.54570 23.69034 23.80434 23.82320 23.84744 23.85992 23.86655 23.88397 23.88754 23.90294 23.93279 23.96753 23.98632 23.99140 24.01060 24.24979 25.11743 35.48229 35.58050 49.92139 50.00419 50.03187 50.06205 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 43 44 45 O O O O N N 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 H H H -0.025918 -0.264916 -0.306761 -0.338643 0.044358 -0.033984 0.270992 0.517937 -0.139435 -0.520175 -0.538161 -0.075810 -0.258280 0.120176 -0.608179 -0.727108 -0.144576 0.054575 0.058274 -0.155770 -0.894788 1.570189 -1.113044 0.143434 0.158801 0.126397 0.150569 0.146695 0.141799 0.167462 0.142428 0.089478 0.144142 0.133685 0.144688 0.138157 0.147582 0.147203 0.205940 0.201937 0.210955 0.190190 0.222839 0.192130 0.162536 -0.00000 -1.8856 -0.2858 2.7612 3.3558 -108.3427 -148.4751 -135.2444 -4.4988 -1.1161 -3.0989 22.3447 -17.7877 -4.5570 -4.4988 -1.1161 -3.0989 -106.8566 -22.9641 32.6753 25.5615 42.5211 11.1891 -37.9944 2.0744 -3.5779 12.4851 -11437.2288 -2005.9232 -1426.3111 -46.8980 33.8493 24.9083 8.6550 -122.9828 -49.5430 -2377.9644 -2248.4821 -584.1153 -16.3159 -5.0096 6.0756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Imiprothrin_RR CONF236 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7499543 RMSD=4.015e-09 PG=C01 [X(C17H22N2O4)] 0 0.2147310195 0.5139611574 -0.278713372 0 -0.9952868162 2.4062987049 -0.4572127067 0 2.2601399878 -0.5394083006 -2.8898563513 0 3.1779539316 0.7211436748 1.4319289128 0 2.4703603403 0.358660678 -0.7633858588 0 4.2124303644 -0.8005121214 0.0140933294 0 -2.9552260477 0.8551257541 1.4736800811 0 -3.4792375564 0.8173486222 0.0581543694 0 -2.0342509099 0.3868350226 0.3403093843 0 -3.3767871748 -0.2122527598 2.4678753088 0 -2.7372990375 2.2131105751 2.1149378413 0 -4.4589422786 -0.176317548 -0.4292932489 0 -0.9343431409 1.2320158381 -0.1670749834 0 -5.4523298849 0.0327334481 -1.305461769 0 -6.3748436365 -1.0898821577 -1.7105541649 0 -5.7571354016 1.3529339506 -1.96537416 0 1.354869991 1.2536676506 -0.7593857576 0 2.7942385662 -0.4903339806 -1.8104281798 0 3.2874462306 0.1456280432 0.3747343795 0 3.9645627709 -1.3330456917 -1.3140998389 0 5.0989846563 -1.4229888696 0.9850212709 0 4.7154110385 -2.8010325086 1.3032515726 0 4.395944303 -3.9357494306 1.5346289156 0 -3.5229880551 1.7967268749 -0.403698631 0 -1.8215115581 -0.6749527585 0.3207172931 0 -3.464842605 -1.2016576579 2.0169237489 0 -2.6456802703 -0.278682767 3.2790923955 0 -4.346275237 0.0438064143 2.9068383983 0 -1.9606447629 2.1554136875 2.8845888945 0 -2.4402547833 2.9688086289 1.3888915031 0 -3.6638436148 2.5399851394 2.5976003481 0 -4.3491951579 -1.1817992741 -0.031238333 0 -6.3327258661 -1.2560587741 -2.7936601837 0 -6.1243987167 -2.0288058105 -1.2121912844 0 -7.4165633028 -0.8435469593 -1.4724264365 0 -5.0829929907 2.1561032098 -1.6700075571 0 -5.7046282182 1.2534519528 -3.0558115063 0 -6.7804465255 1.6680498494 -1.7296917695 0 1.1673969328 1.6013404955 -1.7745039145 0 1.5610982967 2.0885523626 -0.0918087004 0 3.6747316704 -2.3888962587 -1.2894005137 0 4.8237496086 -1.2182749557 -1.9812915746 0 5.0674573349 -0.8028406263 1.884018579 0 6.1265565072 -1.4040404012 0.6060004996 0 4.1123658414 -4.9364514047 1.7548598141 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,.514,-.2787;-.9953,2.4063,-.4572;2.2601,-.5394,-2.8899;3.178,.7211,1.4319;2.4704,.3587,-.7634;4.2124,-.8005,.0141;-2.9552,.8551,1.4737;-3.4792,.8173,.0582;-2.0343,.3868,.3403;-3.3768,-.2123,2.4679;-2.7373,2.2131,2.1149;-4.4589,-.1763,-.4293;-.9343,1.232,-.1671;-5.4523,.0327,-1.3055;-6.3748,-1.0899,-1.7106;-5.7571,1.3529,-1.9654;1.3549,1.2537,-.7594;2.7942,-.4903,-1.8104;3.2874,.1456,.3747;3.9646,-1.333,-1.3141;5.099,-1.423,.985;4.7154,-2.801,1.3033;4.3959,-3.9357,1.5346;-3.523,1.7967,-.4037;-1.8215,-.675,.3207;-3.4648,-1.2017,2.0169;-2.6457,-.2787,3.2791;-4.3463,.0438,2.9068;-1.9606,2.1554,2.8846;-2.4403,2.9688,1.3889;-3.6638,2.54,2.5976;-4.3492,-1.1818,-.0312;-6.3327,-1.2561,-2.7937;-6.1244,-2.0288,-1.2122;-7.4166,-.8435,-1.4724;-5.083,2.1561,-1.67;-5.7046,1.2535,-3.0558;-6.7804,1.6681,-1.7297;1.1674,1.6013,-1.7745;1.5611,2.0886,-.0918;3.6747,-2.3889,-1.2894;4.8238,-1.2183,-1.9813;5.0675,-.8028,1.884;6.1266,-1.404,.606;4.1124,-4.9365,1.7549; 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 Imiprothrin_RR CONF236 gas Redundant internal coordinates found in file. 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12.652409 12.107381 12.563074 13.206623 7.991994 7.698690 3.993630 5.318809 4.244481 4.225490 0.000000 C17H22N2O4 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 0 0 0 296.1928999999998 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0.4357243 0.1008882 0.0987063 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= 1095 RedAO= T EigKep= 1.14D-06 NBF= 1095 NBsUse= 1095 1.00D-06 EigRej= -1.00D+00 NBFU= 1095 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75581088253 -1071.82303035754 -0.067219475016 -1071.82299899650 0.000031361043 -1071.82329157428 -0.000292577783 -1071.82337012474 -0.000078550452 -1071.82337573108 -0.000005606340 -1071.82337630204 -0.000000570963 -1071.82337635997 -0.000000057931 -1071.82337637179 -0.000000011816 -1071.82337637273 -0.000000000945 -1071.82337637276 -0.000000000029 -1071.82337637306 -0.000000000296 -1071.82337637 12 1.066999791914e+03 -6.245537822107e+03 2.233512742443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 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. PT31503S 2024-10-10T00:10:00.000 -19.17509 -19.12861 -19.11855 -19.11179 -14.38297 -14.37455 -10.32509 -10.30904 -10.30363 -10.27703 -10.25822 -10.24449 -10.20228 -10.19785 -10.19039 -10.18934 -10.18731 -10.17993 -10.16693 -10.16639 -10.16401 -10.16396 -10.15814 -1.11678 -1.09561 -1.07002 -1.02601 -1.00075 -0.94999 -0.88727 -0.82026 -0.81139 -0.77172 -0.75433 -0.74013 -0.72436 -0.70300 -0.69526 -0.69218 -0.65369 -0.64341 -0.59590 -0.57992 -0.56402 -0.56028 -0.54154 -0.53715 -0.52953 -0.51324 -0.50039 -0.49420 -0.48422 -0.48012 -0.47281 -0.47012 -0.46904 -0.45298 -0.44494 -0.44284 -0.43823 -0.43602 -0.43524 -0.42579 -0.41088 -0.40453 -0.40311 -0.39563 -0.38803 -0.38765 -0.38139 -0.37565 -0.37007 -0.35763 -0.33367 -0.32498 -0.31904 -0.31720 -0.31189 -0.30828 -0.30105 -0.29048 -0.28730 -0.28388 -0.27662 -0.23089 -0.03241 -0.01430 -0.01392 -0.00520 -0.00042 0.00744 0.01086 0.01240 0.01430 0.01819 0.01904 0.02214 0.02717 0.03228 0.03586 0.03896 0.04221 0.04326 0.04816 0.04983 0.05091 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0.92362 0.92905 0.93227 0.93665 0.94481 0.95141 0.96000 0.97212 0.97776 0.98106 0.98849 0.99132 0.99460 0.99609 1.00110 1.00505 1.00771 1.00942 1.01923 1.02723 1.03066 1.03237 1.04058 1.04610 1.05206 1.05467 1.05793 1.06114 1.07194 1.07627 1.07886 1.08666 1.09450 1.09917 1.10253 1.10637 1.11006 1.11363 1.11943 1.11956 1.12677 1.12968 1.13285 1.13325 1.13760 1.13985 1.15071 1.15266 1.15325 1.15953 1.16415 1.17045 1.17168 1.17712 1.18078 1.18557 1.18710 1.19254 1.19380 1.19941 1.20557 1.20708 1.21261 1.22002 1.22461 1.22615 1.23200 1.23716 1.23933 1.25280 1.25577 1.26156 1.26262 1.26970 1.27087 1.27702 1.27898 1.28658 1.29103 1.29204 1.29759 1.30608 1.31329 1.31810 1.31851 1.32352 1.33046 1.33294 1.33784 1.34364 1.35004 1.35130 1.35516 1.35878 1.36391 1.36864 1.37197 1.37797 1.38086 1.38650 1.39057 1.39343 1.40117 1.40776 1.40968 1.41326 1.41766 1.42859 1.43144 1.43615 1.44537 1.44901 1.45437 1.45750 1.46378 1.46615 1.46859 1.47073 1.47857 1.48072 1.49352 1.49945 1.50381 1.50678 1.50832 1.51401 1.52770 1.53439 1.53987 1.54620 1.54966 1.55406 1.55582 1.56064 1.56613 1.57650 1.58041 1.58622 1.59190 1.59825 1.60007 1.60564 1.61737 1.62459 1.62870 1.63202 1.64407 1.66089 1.66360 1.67101 1.67763 1.68229 1.68624 1.69832 1.70386 1.71376 1.73028 1.73377 1.74362 1.74629 1.74840 1.75905 1.76093 1.77190 1.77876 1.79378 1.80741 1.81001 1.81305 1.81700 1.82737 1.83290 1.84180 1.84738 1.85465 1.86744 1.87134 1.87387 1.88209 1.88769 1.89257 1.89943 1.90816 1.91906 1.93215 1.93357 1.93909 1.94359 1.94863 1.95218 1.95862 1.96335 1.97923 1.99305 1.99844 2.01219 2.02084 2.02138 2.02264 2.02967 2.04149 2.05671 2.06355 2.07961 2.08628 2.09162 2.10977 2.12095 2.13157 2.14171 2.14699 2.14887 2.15157 2.15806 2.16763 2.17813 2.18737 2.19731 2.21434 2.22078 2.22481 2.25160 2.25940 2.26708 2.28044 2.28264 2.29806 2.29909 2.31134 2.32531 2.33931 2.35207 2.37139 2.37431 2.37945 2.39078 2.39813 2.41484 2.42326 2.43873 2.43966 2.44783 2.45635 2.47493 2.48735 2.50523 2.52347 2.53459 2.54340 2.55559 2.57127 2.58712 2.60941 2.62490 2.64357 2.66074 2.66722 2.67109 2.68182 2.68769 2.69746 2.70519 2.71271 2.72161 2.73893 2.75223 2.76133 2.77194 2.78619 2.79582 2.80031 2.80618 2.81058 2.81786 2.82015 2.82452 2.82922 2.83685 2.84336 2.85741 2.86430 2.87406 2.88088 2.89220 2.89892 2.90173 2.90993 2.91479 2.91685 2.92869 2.93586 2.94570 2.94862 2.95359 2.96218 2.96761 2.96949 2.97397 2.98142 2.98366 2.99249 2.99548 3.00202 3.01003 3.01457 3.02099 3.02316 3.03176 3.03666 3.04114 3.05863 3.06425 3.06580 3.07204 3.07527 3.08271 3.09084 3.09396 3.11090 3.11922 3.12823 3.13223 3.13824 3.14466 3.15076 3.16033 3.17773 3.18070 3.18604 3.19406 3.20366 3.21057 3.22281 3.22552 3.23181 3.23427 3.23722 3.24461 3.24884 3.25288 3.26351 3.26450 3.27136 3.28032 3.28729 3.29400 3.30051 3.30713 3.31692 3.32794 3.33328 3.33667 3.34636 3.35252 3.36159 3.36928 3.37635 3.38071 3.38820 3.39629 3.40393 3.41778 3.42336 3.43354 3.44938 3.46122 3.47963 3.49274 3.50136 3.50495 3.51285 3.52831 3.54070 3.54543 3.54790 3.56646 3.57342 3.57727 3.58810 3.59873 3.60477 3.61218 3.62284 3.62702 3.64192 3.64511 3.65596 3.66051 3.67174 3.67831 3.67964 3.69390 3.69590 3.70587 3.71252 3.72304 3.73303 3.74058 3.75336 3.76057 3.77367 3.78357 3.79614 3.80203 3.80540 3.81667 3.83209 3.83431 3.84867 3.85698 3.86289 3.88182 3.89160 3.89903 3.90557 3.91851 3.92211 3.93081 3.94365 3.94870 3.94989 3.96869 3.97674 3.98884 3.99247 3.99369 4.00176 4.02852 4.05431 4.05741 4.06288 4.07570 4.07745 4.09195 4.10932 4.12535 4.13755 4.14483 4.15305 4.15773 4.17379 4.19122 4.20063 4.21804 4.22264 4.22669 4.24821 4.26024 4.26831 4.28586 4.28872 4.30441 4.32715 4.33396 4.34049 4.34443 4.35223 4.35525 4.35958 4.36441 4.36553 4.37076 4.37574 4.38413 4.38919 4.39373 4.39864 4.40482 4.41833 4.42864 4.43941 4.44300 4.44862 4.45573 4.45827 4.48687 4.49446 4.49684 4.50341 4.51279 4.51926 4.52803 4.53886 4.54524 4.55229 4.55777 4.56068 4.56944 4.57473 4.58594 4.59480 4.60382 4.61716 4.61980 4.62998 4.64643 4.65542 4.66909 4.67438 4.68643 4.69462 4.70382 4.71884 4.73812 4.73968 4.76067 4.76399 4.77967 4.78524 4.79682 4.81200 4.81535 4.82797 4.85558 4.86155 4.87939 4.90719 4.91262 4.92932 4.95006 4.95955 4.98138 5.04261 5.07223 5.08799 5.10456 5.11203 5.11586 5.12457 5.14790 5.15662 5.18242 5.22194 5.23625 5.27590 5.29877 5.31073 5.33939 5.35026 5.35735 5.35990 5.39815 5.41989 5.42761 5.44746 5.47751 5.52881 5.54608 5.55426 5.58651 5.58880 5.60455 5.62319 5.63032 5.63949 5.65318 5.68367 5.69016 5.69140 5.70433 5.71675 5.72622 5.74675 5.75061 5.75738 5.75876 5.77349 5.77821 5.78954 5.79178 5.81307 5.81731 5.84026 5.85526 5.86266 5.87737 5.88036 5.90207 5.91034 5.92887 5.96166 5.97573 6.00095 6.01287 6.06077 6.09167 6.12399 6.17100 6.26861 6.33840 6.36024 6.36750 6.39379 6.45748 6.58630 6.71033 6.79990 6.85318 6.94298 6.99207 6.99935 7.01841 7.06474 7.10738 7.11538 7.12147 7.13470 7.18781 7.21759 7.22889 7.26461 7.26967 7.28364 7.28778 7.29593 7.29914 7.32644 7.33955 7.34713 7.35875 7.36794 7.37711 7.38065 7.39328 7.41004 7.43064 7.43543 7.44663 7.45308 7.46907 7.48211 7.49500 7.51247 7.52421 7.52977 7.56326 7.57312 7.57535 7.64071 7.64585 7.66689 7.70767 7.71194 7.72530 7.73586 7.74913 7.78004 7.82046 7.83315 7.85235 7.92467 7.93861 7.95655 7.96846 7.98970 8.01670 8.01958 8.04558 8.05623 8.06948 8.07629 8.09761 8.10449 8.11189 8.12564 8.14246 8.15912 8.17058 8.18517 8.20139 8.22305 8.27485 8.32897 8.38395 8.42556 8.43053 8.45604 8.49036 8.50453 8.60367 8.61137 8.62601 8.66417 8.73058 8.74842 9.03329 10.50408 10.55704 10.61119 10.65577 10.76618 10.93262 11.14211 11.34322 11.37076 11.72054 14.37989 14.39299 14.42096 14.42694 14.44015 14.44665 14.47335 14.49329 14.57447 14.68609 14.69494 14.69972 14.81752 14.84990 14.89173 14.98442 15.05548 15.07908 15.09377 15.25439 23.99548 24.25259 24.32836 24.41803 24.43676 24.43835 24.44506 24.52325 24.58631 24.65511 24.66498 24.76288 25.11754 25.15081 25.22561 25.73723 27.02065 36.08702 36.18621 50.24284 50.46192 50.49023 50.50703 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 43 44 45 O O O O N N 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 H H H -0.503417 -0.742321 -0.773316 -0.784375 -0.800373 -0.753392 0.330174 0.213611 -0.269479 -0.444987 -0.521074 -0.559831 0.588706 0.434896 -0.554375 -0.516244 0.405857 0.713683 1.195783 0.195223 -0.565634 0.380272 -0.149773 0.135009 0.122622 0.145527 0.142395 0.142941 0.142081 0.173105 0.136114 0.124175 0.155830 0.125865 0.156268 0.151323 0.153569 0.153972 0.176192 0.179856 0.182704 0.167404 0.203612 0.176882 0.232942 -0.00000 -1.8616 -0.3148 2.7378 3.3257 -108.4648 -148.1128 -135.1737 -4.3020 -1.0695 -3.1159 22.1190 -17.5290 -4.5900 -4.3020 -1.0695 -3.1159 -106.6852 -22.3754 31.0583 25.1078 41.1468 9.8833 -38.1032 2.1159 -3.6553 12.5746 -11430.9591 -2001.5596 -1427.4156 -46.9558 36.0599 26.1192 8.6598 -120.8671 -49.4406 -2375.8716 -2248.7619 -583.4491 -18.5035 -4.7591 6.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-10T00:00:00.000 0 Single Point Imiprothrin_RR CONF236 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8233764 RMSD=2.191e-09 Dipole=0.4941557,-1.1776982,0.284263 Quadrupole=15.5360167,-2.8612628,-12.6747539,-4.8833571,-2.0054961,-3.0364489 PG=C01 [X(C17H22N2O4)] 0 0.2147310195 0.5139611574 -0.278713372 0 -0.9952868162 2.4062987049 -0.4572127067 0 2.2601399878 -0.5394083006 -2.8898563513 0 3.1779539316 0.7211436748 1.4319289128 0 2.4703603403 0.358660678 -0.7633858588 0 4.2124303644 -0.8005121214 0.0140933294 0 -2.9552260477 0.8551257541 1.4736800811 0 -3.4792375564 0.8173486222 0.0581543694 0 -2.0342509099 0.3868350226 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