Gaussian 16 GINC-HAMILTON15 APULGAR Optimization proquinazid CONF17 gas EM64L-G16RevC.01 19-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 102 C1[X(C14H17IN2O2)] C1[X(C14H17IN2O2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 opt freq 355.0664699999999 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.535,1.6635,.0933;-1.2697,.6185,.0091;-.5217,-2.0596,-.202;.0634,.2419,.1856;-2.2081,-.3485,-.2666;-1.8362,-1.6924,-.3749;.4534,-1.0962,.0849;-2.578,-2.4482,-.594;-.2218,-3.0955,-.2839;-4.2188,.1928,-.528;1.0704,1.26,.4746;.8457,2.4461,.5534;2.3592,.7556,.6699;3.4301,1.7119,.9535;4.1382,1.2525,1.6403;2.9749,2.5532,1.472;4.1352,2.1981,-.3048;4.5516,1.3468,-.8485;3.4047,2.67,-.965;5.2418,3.1862,.0337;5.998,2.7349,.6784;4.8483,4.0628,.55;5.7454,3.5356,-.8667;1.7532,-1.488,.2556;2.616,-.5827,.5292;3.889,-.8815,.7099;4.2823,-2.2512,.5966;4.0216,-2.6257,-.3966;3.7339,-2.8511,1.3261;5.7744,-2.3198,.8361;5.9992,-1.9677,1.846;6.0495,-3.3774,.8165;6.6025,-1.5548,-.1869;7.6678,-1.6935,-.0061;6.4019,-.4844,-.1521;6.3948,-1.8991,-1.2014; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6557299/Gau-107261.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6557299/" chk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=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 proquinazid CONF17 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 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.0814 1.3965 1.3753 1.3757 1.4004 1.0815 1.3974 1.4609 1.3986 2.0987 1.0814 1.3682 1.2097 1.3977 1.4635 1.3699 1.0882 1.088 1.5222 1.0926 1.0918 1.5217 1.0914 1.0908 1.0893 1.2802 1.3201 1.4295 1.093 1.0922 1.5127 1.0929 1.093 1.5223 1.0894 1.0896 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 6 6 7 2 2 7 2 2 6 3 3 5 3 3 4 4 4 12 11 11 14 13 13 13 15 15 16 14 14 14 18 18 19 17 17 17 21 21 22 7 13 13 24 25 26 26 26 28 28 29 27 27 27 31 31 32 30 30 30 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 24 25 25 25 26 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 4 5 5 7 9 9 7 11 11 6 10 10 5 8 8 4 24 24 12 13 13 14 25 25 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 24 26 26 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.0086 121.8483 119.1431 120.4933 120.7326 118.7741 121.0362 119.6759 119.2874 120.6451 119.819 119.5359 120.0524 119.6256 120.322 118.6291 119.3439 122.0269 124.6204 114.3153 121.0631 117.7733 120.7335 121.4055 108.8211 106.9494 112.7985 107.333 110.7994 109.9226 109.8195 109.1425 111.124 106.9109 109.8445 109.9037 111.5172 111.3904 111.1364 107.6203 107.4968 107.4751 117.6769 125.9017 112.8218 121.2764 118.1215 109.5535 109.5835 107.594 107.3989 111.3208 111.3826 109.5475 106.8217 114.0387 106.0513 110.3101 109.7136 110.8811 111.846 111.2629 107.4417 107.4684 107.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 2 2 11 11 2 2 7 7 2 2 10 10 3 4 4 4 12 12 11 11 11 25 25 25 11 11 14 14 13 13 13 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 7 7 13 24 25 25 25 26 26 26 28 28 28 29 29 29 27 27 27 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 24 24 25 25 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 6 6 6 6 24 24 13 13 13 13 14 14 14 14 14 14 25 25 25 25 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 26 26 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 7 11 7 11 6 10 6 10 5 8 5 8 4 24 4 24 3 24 3 24 12 13 12 13 3 8 3 8 25 25 14 25 14 25 15 16 17 15 16 17 24 26 24 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 27 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -179.942 -0.206 0.0684 179.8044 179.7617 -0.2365 -0.249 179.7528 0.0908 -179.8749 -179.963 0.0713 -0.2653 179.8344 179.7875 -0.1128 0.1864 -179.9161 -179.5506 0.3468 -1.4404 178.1719 178.3003 -2.0875 0.1718 -179.8627 -179.8299 0.1355 -179.3559 0.7474 179.5037 2.8629 -0.8688 -177.5096 145.5095 29.8564 -91.1087 -37.8735 -153.5267 85.5083 -2.0139 178.121 -178.5313 1.6036 -58.1168 58.7808 -179.8578 64.1603 -178.942 -57.5807 -177.3725 -60.4749 60.8865 60.1711 -60.0864 -179.9014 -61.5553 178.1871 58.3722 -178.9143 60.8282 -58.9868 0.056 179.9105 179.6504 -0.2217 58.4672 -59.1241 179.6253 61.6511 176.0991 -62.5207 -178.3043 -63.8563 57.5239 -58.4669 55.9811 177.3613 -176.1715 63.9234 -56.6205 60.0672 -59.8379 179.6182 -56.4075 -176.3126 63.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00455 0.00478 0.00560 0.00648 0.00873 0.01457 0.01644 0.01880 0.01905 0.02111 0.02186 0.02203 0.02256 0.02269 0.02290 0.02332 0.02382 0.02566 0.03600 0.03755 0.04159 0.04550 0.04662 0.04889 0.04930 0.05118 0.05475 0.05562 0.05572 0.05582 0.05594 0.05681 0.08172 0.08576 0.09511 0.11272 0.12071 0.12365 0.12824 0.13592 0.14691 0.15746 0.15965 0.15997 0.16000 0.16000 0.16001 0.16007 0.16023 0.16049 0.21784 0.21899 0.22057 0.22363 0.22733 0.23409 0.23925 0.24767 0.24863 0.24956 0.24998 0.25028 0.25299 0.25751 0.30047 0.30198 0.30249 0.30514 0.33600 0.34464 0.34483 0.34512 0.34585 0.34617 0.34663 0.34686 0.34759 0.34833 0.34888 0.34955 0.34999 0.35163 0.35239 0.35811 0.35826 0.35855 0.36230 0.37566 0.40590 0.41798 0.43463 0.44170 0.45682 0.47980 0.48858 0.50005 0.51347 0.53866 0.62968 0.72673 0.99913 -6.65806566e-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 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 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 2.04461 2.65167 2.60951 2.61362 2.65915 2.04711 2.66117 2.77172 2.65458 4.03318 2.04579 2.61040 2.30452 2.66705 2.79067 2.60851 2.05824 2.05809 2.89179 2.06790 2.06735 2.89142 2.06884 2.06763 2.06477 2.43740 2.52658 2.74087 2.06615 2.06365 2.86856 2.06927 2.07036 2.89373 2.06482 2.06394 2.06843 2.06717 2.13650 2.07952 2.10415 2.10892 2.07011 2.11156 2.08630 2.08530 2.10809 2.09226 2.08284 2.09427 2.09184 2.09707 2.06877 2.08233 2.13207 2.18138 1.99239 2.10941 2.05840 2.10788 2.11436 1.88642 1.85527 1.95617 1.90120 1.93600 1.92613 1.90134 1.89476 1.94601 1.87356 1.92218 1.92426 1.94092 1.94013 1.93847 1.88138 1.88015 1.88010 2.04726 2.20026 1.96070 2.12222 2.05759 1.89390 1.89779 1.86698 1.88732 1.95541 1.96073 1.90079 1.87061 1.97903 1.86131 1.92468 1.92300 1.93818 1.93572 1.93745 1.88536 1.88252 1.88239 -3.13811 -0.00431 0.00432 3.13813 3.13918 -0.00187 -0.00329 3.13885 0.00148 -3.14070 -3.13983 0.00118 -0.00047 -3.13796 3.14085 0.00336 -0.00245 3.13491 -3.13626 0.00111 -0.02465 3.11540 3.10928 -0.03387 0.00043 -3.14058 3.14148 0.00047 -3.13263 0.01323 3.12010 0.05415 -0.02298 -3.08892 2.53804 0.49930 -1.60641 -0.67950 -2.71823 1.45924 -0.04513 3.09637 -3.10863 0.03287 -1.00147 1.03357 -3.12646 1.10885 -3.13930 -1.01614 -3.06561 -1.03057 1.09259 1.05362 -1.04276 -3.13587 -1.05926 3.12755 1.03444 -3.12360 1.06321 -1.02990 0.00848 -3.13301 -3.11258 0.02892 0.99869 -1.05030 3.11151 1.06297 3.07029 -1.08690 3.13631 -1.13955 0.98644 -1.01818 0.98914 3.11513 -3.11418 1.07239 -1.01999 1.03233 -1.06429 3.12652 -1.01771 -3.11433 1.07647 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00013 0.00011 0.00011 0.00013 0.00011 0.00007 0.00009 0.00008 0.00018 0.00016 0.00018 0.00019 0.00017 0.00019 0.00013 0.00012 0.00013 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00001 0.00003 -0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00004 0.00006 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00006 -0.00005 0.00010 0.00006 0.00008 0.00009 0.00006 0.00007 -0.00003 0.00012 -0.00002 0.00013 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00007 -0.00010 0.00014 0.00029 -0.00031 -0.00031 -0.00030 0.00008 0.00009 0.00009 0.00011 0.00012 0.00012 0.00005 0.00006 0.00006 0.00018 0.00017 0.00019 0.00019 0.00018 0.00020 0.00014 0.00013 0.00015 2.04461 2.65166 2.60952 2.61363 2.65914 2.04711 2.66117 2.77170 2.65456 4.03321 2.04578 2.61041 2.30453 2.66707 2.79066 2.60854 2.05823 2.05809 2.89182 2.06789 2.06734 2.89142 2.06884 2.06763 2.06476 2.43740 2.52657 2.74079 2.06616 2.06366 2.86859 2.06927 2.07034 2.89374 2.06481 2.06393 2.06843 2.06716 2.13651 2.07952 2.10417 2.10891 2.07011 2.11157 2.08629 2.08529 2.10809 2.09226 2.08283 2.09427 2.09186 2.09706 2.06875 2.08233 2.13209 2.18138 1.99241 2.10939 2.05843 2.10786 2.11436 1.88641 1.85527 1.95615 1.90122 1.93600 1.92613 1.90132 1.89474 1.94602 1.87357 1.92220 1.92427 1.94091 1.94012 1.93846 1.88139 1.88016 1.88011 2.04724 2.20027 1.96070 2.12222 2.05757 1.89392 1.89781 1.86700 1.88729 1.95541 1.96071 1.90079 1.87057 1.97901 1.86134 1.92468 1.92302 1.93819 1.93570 1.93744 1.88537 1.88252 1.88238 -3.13811 -0.00431 0.00432 3.13812 3.13917 -0.00187 -0.00329 3.13885 0.00148 -3.14070 -3.13983 0.00117 -0.00047 -3.13796 3.14085 0.00336 -0.00245 3.13492 -3.13625 0.00111 -0.02458 3.11543 3.10933 -0.03384 0.00043 -3.14057 3.14148 0.00048 -3.13268 0.01317 3.12007 0.05413 -0.02303 -3.08897 2.53814 0.49937 -1.60634 -0.67940 -2.71817 1.45931 -0.04515 3.09649 -3.10865 0.03299 -1.00144 1.03358 -3.12644 1.10886 -3.13931 -1.01614 -3.06557 -1.03056 1.09261 1.05360 -1.04276 -3.13588 -1.05926 3.12755 1.03444 -3.12362 1.06319 -1.02992 0.00854 -3.13311 -3.11244 0.02920 0.99838 -1.05062 3.11121 1.06305 3.07039 -1.08681 3.13641 -1.13943 0.98655 -1.01813 0.98920 3.11519 -3.11400 1.07256 -1.01980 1.03252 -1.06410 3.12672 -1.01757 -3.11420 1.07663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.000791 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.371212e-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 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.082 1.4032 1.3809 1.3831 1.4072 1.0833 1.4082 1.4667 1.4047 2.1343 1.0826 1.3814 1.2195 1.4113 1.4768 1.3804 1.0892 1.0891 1.5303 1.0943 1.094 1.5301 1.0948 1.0941 1.0926 1.2898 1.337 1.4504 1.0934 1.092 1.518 1.095 1.0956 1.5313 1.0927 1.0922 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 6 6 7 2 2 7 2 2 6 3 3 5 3 3 4 4 4 12 11 11 14 13 13 13 15 15 16 14 14 14 18 18 19 17 17 17 21 21 22 7 13 13 24 25 26 26 26 28 28 29 27 27 27 31 31 32 30 30 30 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 24 25 25 25 26 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 4 5 5 7 9 9 7 11 11 6 10 10 5 8 8 4 24 24 12 13 13 14 25 25 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 24 26 26 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.44 122.4123 119.1478 120.5591 120.8321 118.6088 120.9834 119.5363 119.4789 120.7845 119.8774 119.338 119.993 119.8538 120.1532 118.5318 119.309 122.1588 124.9839 114.1556 120.8604 117.9377 120.7729 121.144 108.0837 106.2991 112.0801 108.9305 110.9247 110.359 108.9387 108.5617 111.4979 107.3472 110.133 110.2518 111.2064 111.1612 111.066 107.7954 107.7248 107.7217 117.2993 126.0657 112.34 121.5943 117.8913 108.5126 108.7352 106.9703 108.1353 112.0369 112.3418 108.9071 107.1779 113.39 106.6451 110.2759 110.1797 111.0498 110.9085 111.0078 108.0231 107.8603 107.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 2 2 11 11 2 2 7 7 2 2 10 10 3 4 4 4 12 12 11 11 11 25 25 25 11 11 14 14 13 13 13 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 7 7 13 24 25 25 25 26 26 26 28 28 28 29 29 29 27 27 27 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 24 24 25 25 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 6 6 6 6 24 24 13 13 13 13 14 14 14 14 14 14 25 25 25 25 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 26 26 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 7 11 7 11 6 10 6 10 5 8 5 8 4 24 4 24 3 24 3 24 12 13 12 13 3 8 3 8 25 25 14 25 14 25 15 16 17 15 16 17 24 26 24 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 27 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -179.8006 -0.2469 0.2477 179.8013 179.8617 -0.107 -0.1885 179.8428 0.0849 -179.9488 -179.8989 0.0675 -0.0268 -179.7917 179.9572 0.1924 -0.1404 179.6174 -179.6944 0.0634 -1.4121 178.499 178.1483 -1.9405 0.0245 -179.9417 179.9933 0.0271 -179.4862 0.7578 178.7684 3.1026 -1.3164 -176.9822 145.4189 28.6079 -92.0407 -38.9322 -155.7432 83.6082 -2.5857 177.4088 -178.1115 1.8831 -57.3799 59.2191 -179.1328 63.5326 -179.8684 -58.2203 -175.6465 -59.0475 62.6006 60.3677 -59.7458 -179.672 -60.691 179.1954 59.2692 -178.9691 60.9174 -59.0088 0.4858 -179.5083 -178.338 1.6569 57.2207 -60.178 178.2765 60.9037 175.9149 -62.2749 179.6972 -65.2915 56.5187 -58.3377 56.6736 178.4838 -178.4292 61.4436 -58.4412 59.1481 -60.979 179.1362 -58.3106 -178.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(d,p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0362769817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.6258094 0.0957152 0.0845823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 36 MxSgA2= 36. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 36 MxSgA2= 36. 1 -1.69916441e+00 -1.01125657e+00 7.37757688e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 6 6 6 6 6 6 1 1 53 6 8 7 6 1 1 6 1 1 6 1 1 1 7 6 8 6 1 1 6 1 1 6 1 1 1 0.001049560 0.000641906 0.000260673 -0.001346010 0.004689289 0.000177653 0.000576702 -0.004943906 -0.000518172 -0.000372641 0.003900180 0.000402595 0.001610175 -0.000548403 0.000192259 -0.003237154 -0.004149221 -0.001046128 -0.002940746 -0.002436223 -0.000886575 -0.000970964 -0.000418831 -0.000226158 0.000667017 -0.001153586 0.000012024 -0.010082365 0.002461036 -0.001372532 -0.004577035 -0.008127485 -0.001201337 -0.002748160 0.017271681 0.000959367 0.002982777 0.002225233 0.001599230 0.004255163 0.003948145 0.004999171 0.000608029 -0.002215721 -0.000425879 -0.001977965 0.000768478 -0.000492150 0.000475275 -0.000081198 -0.003321663 0.000081584 -0.002126458 0.000237278 -0.001858001 0.000365482 -0.000291513 0.002458321 0.002177607 -0.000108936 0.001446360 -0.001300722 0.001421915 -0.001148349 0.001720242 0.001167830 0.001068688 0.000729739 -0.001992970 0.000364778 -0.011501365 -0.001424262 -0.003289520 0.001440646 -0.000373691 0.012712336 0.005455878 0.002745893 0.002732817 -0.010466970 -0.000204828 -0.000821229 0.001149798 -0.001027215 -0.001266926 0.000838635 0.000558489 0.001575812 -0.001951400 0.001952363 -0.000532132 0.001219256 0.001419609 0.000343217 -0.002014605 -0.000144929 0.002310510 0.001888775 -0.001974052 0.002386932 -0.000388438 0.000509430 -0.001662836 0.001737155 0.000481859 -0.000874019 -0.000804629 -0.002064647 0.017271681 0.003431007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -815.359165588004 -815.359166369383 -0.000000781379 -815.359166369427 -0.000000000044 -815.359166377145 -0.000000007718 -815.359166377972 -0.000000000827 -815.359166378130 -0.000000000158 -815.359166377997 0.000000000133 -815.359166378080 -0.000000000083 -815.359166378025 0.000000000055 -815.359166378035 -0.000000000010 -815.359166378 10 8.036684996658e+02 -4.690647015889e+03 1.672788940883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 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) PT52039.200S 2024-11-19T18:16:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.163920 -0.886369 0.014453 1.164995 0.642011 -0.474732 -0.899843 0.143371 0.126271 0.248187 -0.273154 -0.300301 0.004867 -0.492571 0.172637 0.198062 0.164321 0.135962 0.157844 -0.593602 0.131492 0.145314 0.145115 -0.053313 0.082324 -0.117957 -0.005516 0.174578 0.171503 -0.382054 0.153976 0.151332 -0.439334 0.143673 0.145486 0.137052 -0.00000 -19.18572 -19.10531 -14.38490 -14.31588 -10.32412 -10.29388 -10.24276 -10.23273 -10.23072 -10.21717 -10.20111 -10.19980 -10.19764 -10.19063 -10.18879 -10.17908 -10.17332 -10.16993 -1.12121 -1.06156 -0.98788 -0.93417 -0.87411 -0.81476 -0.80252 -0.78158 -0.77301 -0.72608 -0.71459 -0.68651 -0.66599 -0.64561 -0.61874 -0.61148 -0.60277 -0.58276 -0.55388 -0.53241 -0.51408 -0.50077 -0.48084 -0.47851 -0.46726 -0.46208 -0.45189 -0.44993 -0.44350 -0.43771 -0.42852 -0.41204 -0.40567 -0.39926 -0.39446 -0.38208 -0.37858 -0.37192 -0.36354 -0.36194 -0.35803 -0.35303 -0.34738 -0.33486 -0.29842 -0.29809 -0.28101 -0.27682 -0.27126 -0.26880 -0.22961 -0.06043 -0.03987 -0.03865 -0.00749 0.00383 0.01141 0.01170 0.01267 0.02026 0.02465 0.03068 0.03462 0.04280 0.04570 0.04936 0.05150 0.05450 0.06310 0.06669 0.06858 0.06944 0.07211 0.07531 0.07707 0.07915 0.09248 0.09759 0.09832 0.10547 0.10761 0.11055 0.11131 0.12100 0.12212 0.12348 0.12796 0.13258 0.13917 0.14104 0.14318 0.15080 0.15414 0.15604 0.16042 0.16203 0.16564 0.16731 0.17247 0.17401 0.17859 0.18542 0.18549 0.18829 0.19089 0.19247 0.20037 0.20351 0.20380 0.20658 0.20817 0.21353 0.21607 0.22196 0.22300 0.22611 0.22840 0.23217 0.23717 0.24005 0.24285 0.24797 0.24963 0.25153 0.25384 0.25755 0.26265 0.26633 0.26692 0.27073 0.27947 0.28157 0.28519 0.28560 0.29132 0.29619 0.29964 0.30392 0.30770 0.31161 0.31363 0.32090 0.32720 0.33032 0.33624 0.33845 0.34588 0.35186 0.35909 0.36324 0.36696 0.37069 0.38561 0.39596 0.40759 0.41495 0.41979 0.42309 0.43208 0.43713 0.44074 0.45234 0.45853 0.46754 0.47643 0.47848 0.48697 0.49284 0.50110 0.51264 0.51646 0.52530 0.53088 0.53598 0.54153 0.54850 0.55325 0.56579 0.57450 0.57834 0.58603 0.59658 0.60541 0.60873 0.61305 0.61558 0.62435 0.63179 0.63226 0.63929 0.64386 0.64780 0.65346 0.66340 0.67051 0.67176 0.67647 0.68249 0.68712 0.69948 0.70329 0.70510 0.71415 0.72076 0.72494 0.72811 0.73550 0.73629 0.74248 0.74513 0.75425 0.75921 0.76662 0.77481 0.79266 0.79879 0.80361 0.82341 0.83802 0.84658 0.86457 0.87699 0.88718 0.89069 0.90339 0.92459 0.92643 0.93846 0.94061 0.94724 0.95438 0.95722 0.96740 0.97870 0.98538 0.99228 1.00047 1.00482 1.01393 1.02353 1.04297 1.04717 1.05700 1.07337 1.08663 1.09448 1.10988 1.11360 1.12670 1.13588 1.15106 1.15643 1.16526 1.20516 1.20961 1.21427 1.22321 1.22993 1.24599 1.26509 1.27849 1.28934 1.29962 1.31202 1.32994 1.34142 1.37339 1.40549 1.43264 1.44234 1.44780 1.45538 1.46647 1.47851 1.49559 1.50868 1.50898 1.51376 1.52471 1.53163 1.53366 1.54073 1.54620 1.55797 1.56644 1.57024 1.57393 1.58171 1.58441 1.59474 1.60783 1.61085 1.61553 1.62082 1.62426 1.63621 1.64685 1.65573 1.66766 1.67781 1.68236 1.69244 1.70353 1.71393 1.72388 1.73440 1.73756 1.75214 1.75962 1.76469 1.76959 1.78073 1.79993 1.80698 1.81729 1.84777 1.85179 1.85946 1.86885 1.88197 1.89585 1.90029 1.90871 1.91863 1.92315 1.94050 1.95301 1.97202 1.97857 2.00161 2.02769 2.04107 2.04719 2.05831 2.08004 2.08571 2.09916 2.10426 2.11449 2.12734 2.13209 2.16245 2.17634 2.18795 2.20859 2.22266 2.24009 2.25357 2.26910 2.28176 2.29754 2.31114 2.32847 2.33602 2.34514 2.37353 2.37590 2.39159 2.40536 2.43578 2.45655 2.47182 2.48483 2.49681 2.50901 2.51094 2.52442 2.54302 2.54477 2.56526 2.58161 2.58682 2.58968 2.60273 2.60872 2.62388 2.62642 2.63196 2.64387 2.64924 2.65392 2.65780 2.68254 2.68817 2.69378 2.70524 2.70709 2.72605 2.74449 2.74825 2.75181 2.76472 2.77025 2.77483 2.78414 2.78898 2.80900 2.81893 2.84010 2.84696 2.85502 2.87660 2.89630 2.89948 2.90176 2.91502 2.92586 2.93837 2.94261 2.97132 2.97796 3.02815 3.06167 3.07006 3.07334 3.10497 3.15407 3.20105 3.20957 3.22184 3.24595 3.30972 3.32758 3.35661 3.36179 3.38372 3.38983 3.41132 3.48364 3.50400 3.56661 3.60536 3.62426 3.67525 3.71602 3.76217 3.76827 3.79188 3.80094 3.80404 3.80761 3.82332 3.83446 3.86517 3.91517 3.94727 3.95065 3.98115 4.02576 4.06352 4.11720 4.14110 4.15274 4.17520 4.29154 4.31896 4.32358 4.47319 4.82404 4.86794 4.93988 5.03469 5.08884 5.25230 5.33179 5.44785 5.79103 5.86329 12.15611 23.56390 23.84041 23.84860 23.88353 23.90236 23.91059 23.91482 23.92467 23.93835 23.97119 23.98244 24.02055 24.08303 24.15979 35.55606 35.73719 49.95813 50.07302 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 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.165307 -0.933639 -0.012131 1.186723 0.704064 -0.489638 -0.848774 0.145123 0.128611 0.228981 -0.302261 -0.302731 0.015349 -0.480337 0.173652 0.199787 0.164010 0.136226 0.157401 -0.598660 0.132886 0.146210 0.146091 -0.051759 0.065610 -0.131546 -0.009881 0.175637 0.173919 -0.377222 0.155192 0.152586 -0.444333 0.144609 0.146968 0.137971 -0.00000 -1.70800421e+00 -1.04092646e+00 1.02288848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3413 -2.6458 0.2600 5.0906 -111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335 11.2723 -4.7101 -6.5622 1.2825 0.8636 0.6335 232.3522 -25.9480 4.1898 85.4282 -13.9054 0.4667 92.2438 6.7780 7.9842 -1.8837 -9218.6608 -2220.7742 -327.1712 230.7181 80.8313 59.2484 5.1973 50.2402 0.7907 -1860.9416 -1700.7360 -427.8018 -2.0885 18.8631 16.9254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.3591664 1.308E-9 7.222E-6 8.0613764,-3.4548586,-4.6065178,-1.1456666,1.9863854,-0.6042186 C01 [X(C14H17I1N2O2)] 1.6875627 -1.0762126 0.0718867 0.000002861 -0.000001875 -0.000000404 0.000000541 0.000004641 0.000000080 0.000009367 0.000009461 0.000002343 0.000002151 0.000006148 0.000002058 0.000008687 -0.000012766 -0.000000170 -0.000010828 0.000004737 -0.000002007 -0.000008222 0.000000565 0.000000491 0.000001181 0.000002339 0.000000421 0.000000050 -0.000000402 0.000000557 -0.000004863 0.000000981 -0.000001387 -0.000015741 -0.000018482 -0.000011787 0.000000374 0.000005523 0.000003154 0.000007396 0.000010071 0.000006891 0.000000233 -0.000000076 0.000015410 -0.000001469 -0.000001235 -0.000004972 -0.000000244 -0.000000552 -0.000004067 0.000006964 0.000003010 -0.000012320 -0.000002236 0.000001305 0.000003162 -0.000000450 -0.000001220 0.000003685 0.000004667 0.000005959 -0.000000527 -0.000002283 0.000000119 -0.000001115 -0.000000389 -0.000003462 -0.000001345 -0.000001736 -0.000002764 0.000001561 0.000009119 -0.000004872 0.000006991 -0.000005346 -0.000005342 -0.000020593 0.000010034 -0.000024676 0.000007979 -0.000018388 0.000028972 -0.000004237 -0.000000431 -0.000002018 0.000001510 0.000001215 -0.000003242 0.000002440 0.000013260 -0.000010668 0.000010747 -0.000002411 0.000001824 -0.000002148 -0.000005346 0.000004746 -0.000001425 0.000008542 0.000008013 -0.000003607 -0.000004405 -0.000001573 -0.000000795 -0.000000039 -0.000003656 0.000001171 -0.000001814 0.000000467 0.000002255 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5476,1.6758,.0688;-1.2944,.6266,-.007;-.5508,-2.0696,-.1905;.041,.2452,.1937;-2.2353,-.3431,-.2919;-1.8681,-1.6958,-.3852;.4306,-1.105,.1035;-2.614,-2.4475,-.61;-.2523,-3.1086,-.2609;-4.2739,.2104,-.5965;1.0482,1.2687,.4924;.8288,2.4663,.5618;2.3459,.7569,.7062;3.4314,1.7182,.9861;4.1236,1.2522,1.6861;2.9638,2.5751,1.4692;4.1555,2.1556,-.2891;4.5494,1.2692,-.7956;3.4275,2.619,-.9614;5.2906,3.1345,.0184;6.0383,2.6799,.6763;4.913,4.0345,.5129;5.7989,3.4465,-.8971;1.7393,-1.5066,.2889;2.6051,-.5917,.5666;3.8965,-.8831,.7533;4.3097,-2.2647,.5981;4.034,-2.5988,-.4058;3.7664,-2.8766,1.3212;5.8109,-2.3058,.8198;6.0293,-1.9573,1.8347;6.1157,-3.3572,.7766;6.5993,-1.4847,-.2044;7.6745,-1.5631,-.0264;6.3244,-.4289,-.1524;6.4014,-1.8332,-1.2229; Gaussian 16 GINC-HAMILTON15 APULGAR Optimization proquinazid CONF17 gas EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5476,1.6758,.0688;-1.2944,.6266,-.007;-.5508,-2.0696,-.1905;.041,.2452,.1937;-2.2353,-.3431,-.2919;-1.8681,-1.6958,-.3852;.4306,-1.105,.1035;-2.614,-2.4475,-.61;-.2523,-3.1086,-.2609;-4.2739,.2104,-.5965;1.0482,1.2687,.4924;.8288,2.4663,.5618;2.3459,.7569,.7062;3.4314,1.7182,.9861;4.1236,1.2522,1.6861;2.9638,2.5751,1.4692;4.1555,2.1556,-.2891;4.5494,1.2692,-.7956;3.4275,2.619,-.9614;5.2906,3.1345,.0184;6.0383,2.6799,.6763;4.913,4.0345,.5129;5.7989,3.4465,-.8971;1.7393,-1.5066,.2889;2.6051,-.5917,.5666;3.8965,-.8831,.7533;4.3097,-2.2647,.5981;4.034,-2.5988,-.4058;3.7664,-2.8766,1.3212;5.8109,-2.3058,.8198;6.0293,-1.9573,1.8347;6.1157,-3.3572,.7766;6.5993,-1.4847,-.2044;7.6745,-1.5631,-.0264;6.3244,-.4289,-.1524;6.4014,-1.8332,-1.2229; Optimization proquinazid CONF17 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 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 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 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.082 1.4032 1.3809 1.3831 1.4072 1.0833 1.4082 1.4667 1.4047 2.1343 1.0826 1.3814 1.2195 1.4113 1.4768 1.3804 1.0892 1.0891 1.5303 1.0943 1.094 1.5301 1.0948 1.0941 1.0926 1.2898 1.337 1.4504 1.0934 1.092 1.518 1.095 1.0956 1.5313 1.0927 1.0922 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 6 6 7 2 2 7 2 2 6 3 3 5 3 3 4 4 4 12 11 11 14 13 13 13 15 15 16 14 14 14 18 18 19 17 17 17 21 21 22 7 13 13 24 25 26 26 26 28 28 29 27 27 27 31 31 32 30 30 30 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 24 25 25 25 26 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 4 5 5 7 9 9 7 11 11 6 10 10 5 8 8 4 24 24 12 13 13 14 25 25 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 24 26 26 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.44 122.4123 119.1478 120.5591 120.8321 118.6088 120.9834 119.5363 119.4789 120.7845 119.8774 119.338 119.993 119.8538 120.1532 118.5318 119.309 122.1588 124.9839 114.1556 120.8604 117.9377 120.7729 121.144 108.0837 106.2991 112.0801 108.9305 110.9247 110.359 108.9387 108.5617 111.4979 107.3472 110.133 110.2518 111.2064 111.1612 111.066 107.7954 107.7248 107.7217 117.2993 126.0657 112.34 121.5943 117.8913 108.5126 108.7352 106.9703 108.1353 112.0369 112.3418 108.9071 107.1779 113.39 106.6451 110.2759 110.1797 111.0498 110.9085 111.0078 108.0231 107.8603 107.8527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 2 2 11 11 2 2 7 7 2 2 10 10 3 4 4 4 12 12 11 11 11 25 25 25 11 11 14 14 13 13 13 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 7 7 13 24 25 25 25 26 26 26 28 28 28 29 29 29 27 27 27 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 24 24 25 25 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 6 6 6 6 24 24 13 13 13 13 14 14 14 14 14 14 25 25 25 25 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 26 26 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 7 11 7 11 6 10 6 10 5 8 5 8 4 24 4 24 3 24 3 24 12 13 12 13 3 8 3 8 25 25 14 25 14 25 15 16 17 15 16 17 24 26 24 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 27 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -179.8006 -0.2469 0.2477 179.8013 179.8617 -0.107 -0.1885 179.8428 0.0849 -179.9488 -179.8989 0.0675 -0.0268 -179.7917 179.9572 0.1924 -0.1404 179.6174 -179.6944 0.0634 -1.4121 178.499 178.1483 -1.9405 0.0245 -179.9417 179.9933 0.0271 -179.4862 0.7578 178.7684 3.1026 -1.3164 -176.9822 145.4189 28.6079 -92.0407 -38.9322 -155.7432 83.6082 -2.5857 177.4088 -178.1115 1.8831 -57.3799 59.2191 -179.1328 63.5326 -179.8684 -58.2203 -175.6465 -59.0475 62.6006 60.3677 -59.7458 -179.672 -60.691 179.1954 59.2692 -178.9691 60.9174 -59.0088 0.4858 -179.5083 -178.338 1.6569 57.2207 -60.178 178.2765 60.9037 175.9149 -62.2749 179.6972 -65.2915 56.5187 -58.3377 56.6736 178.4838 -178.4292 61.4436 -58.4412 59.1481 -60.979 179.1362 -58.3106 -178.4378 61.6775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00233 0.00276 0.00367 0.00392 0.00557 0.00746 0.01031 0.01243 0.01448 0.01522 0.01686 0.01814 0.01974 0.02154 0.02429 0.02612 0.02699 0.02809 0.03524 0.03581 0.03860 0.03916 0.04264 0.04534 0.04550 0.04577 0.04603 0.04641 0.04713 0.04837 0.05042 0.06428 0.06960 0.07262 0.08292 0.09417 0.10548 0.10648 0.11034 0.11544 0.11869 0.12166 0.12205 0.12337 0.12976 0.13662 0.13845 0.14223 0.15937 0.16062 0.16716 0.17304 0.17876 0.18639 0.19742 0.20650 0.20898 0.21708 0.21844 0.22235 0.22933 0.23560 0.24117 0.25037 0.26980 0.27942 0.28718 0.29296 0.30120 0.31280 0.31790 0.32357 0.32626 0.32701 0.32976 0.32993 0.33172 0.33199 0.33395 0.33560 0.33736 0.33892 0.33920 0.34196 0.34363 0.35140 0.35421 0.35835 0.35946 0.36376 0.36806 0.40148 0.40807 0.43172 0.44087 0.46820 0.47109 0.50349 0.52439 0.64331 0.79810 Angle between quadratic step and forces= 74.47 degrees. 1 2 0.00025271 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.04461 2.65167 2.60951 2.61362 2.65915 2.04711 2.66117 2.77172 2.65458 4.03318 2.04579 2.61040 2.30452 2.66705 2.79067 2.60851 2.05824 2.05809 2.89179 2.06790 2.06735 2.89142 2.06884 2.06763 2.06477 2.43740 2.52658 2.74087 2.06615 2.06365 2.86856 2.06927 2.07036 2.89373 2.06482 2.06394 2.06843 2.06717 2.13650 2.07952 2.10415 2.10892 2.07011 2.11156 2.08630 2.08530 2.10809 2.09226 2.08284 2.09427 2.09184 2.09707 2.06877 2.08233 2.13207 2.18138 1.99239 2.10941 2.05840 2.10788 2.11436 1.88642 1.85527 1.95617 1.90120 1.93600 1.92613 1.90134 1.89476 1.94601 1.87356 1.92218 1.92426 1.94092 1.94013 1.93847 1.88138 1.88015 1.88010 2.04726 2.20026 1.96070 2.12222 2.05759 1.89390 1.89779 1.86698 1.88732 1.95541 1.96073 1.90079 1.87061 1.97903 1.86131 1.92468 1.92300 1.93818 1.93572 1.93745 1.88536 1.88252 1.88239 -3.13811 -0.00431 0.00432 3.13813 3.13918 -0.00187 -0.00329 3.13885 0.00148 -3.14070 -3.13983 0.00118 -0.00047 -3.13796 3.14085 0.00336 -0.00245 3.13491 -3.13626 0.00111 -0.02465 3.11540 3.10928 -0.03387 0.00043 -3.14058 3.14148 0.00047 -3.13263 0.01323 3.12010 0.05415 -0.02298 -3.08892 2.53804 0.49930 -1.60641 -0.67950 -2.71823 1.45924 -0.04513 3.09637 -3.10863 0.03287 -1.00147 1.03357 -3.12646 1.10885 -3.13930 -1.01614 -3.06561 -1.03057 1.09259 1.05362 -1.04276 -3.13587 -1.05926 3.12755 1.03444 -3.12360 1.06321 -1.02990 0.00848 -3.13301 -3.11258 0.02892 0.99869 -1.05030 3.11151 1.06297 3.07029 -1.08690 3.13631 -1.13955 0.98644 -1.01818 0.98914 3.11513 -3.11418 1.07239 -1.01999 1.03233 -1.06429 3.12652 -1.01771 -3.11433 1.07647 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00036 0.00034 0.00037 0.00030 0.00027 0.00030 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00012 0.00000 0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00005 -0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00005 -0.00002 0.00005 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00004 0.00002 -0.00008 -0.00002 0.00022 0.00016 0.00019 0.00016 0.00010 0.00014 -0.00008 0.00006 -0.00002 0.00011 -0.00002 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 -0.00011 -0.00010 -0.00011 0.00008 -0.00006 0.00023 0.00036 -0.00042 -0.00043 -0.00041 0.00015 0.00019 0.00017 0.00021 0.00024 0.00022 0.00011 0.00015 0.00013 0.00036 0.00033 0.00036 0.00036 0.00034 0.00037 0.00030 0.00027 0.00030 2.04461 2.65166 2.60952 2.61364 2.65912 2.04711 2.66117 2.77168 2.65455 4.03323 2.04578 2.61042 2.30453 2.66707 2.79068 2.60852 2.05822 2.05808 2.89183 2.06789 2.06734 2.89141 2.06883 2.06762 2.06476 2.43739 2.52660 2.74075 2.06615 2.06366 2.86860 2.06926 2.07034 2.89375 2.06481 2.06392 2.06843 2.06715 2.13652 2.07951 2.10416 2.10891 2.07011 2.11156 2.08630 2.08530 2.10810 2.09225 2.08283 2.09426 2.09185 2.09708 2.06877 2.08233 2.13208 2.18139 1.99241 2.10938 2.05841 2.10786 2.11438 1.88641 1.85527 1.95613 1.90125 1.93600 1.92612 1.90131 1.89472 1.94602 1.87358 1.92220 1.92427 1.94091 1.94011 1.93845 1.88139 1.88016 1.88012 2.04725 2.20027 1.96071 2.12220 2.05758 1.89394 1.89783 1.86702 1.88729 1.95538 1.96068 1.90080 1.87056 1.97901 1.86136 1.92467 1.92301 1.93819 1.93570 1.93743 1.88538 1.88253 1.88238 -3.13811 -0.00430 0.00432 3.13813 3.13918 -0.00186 -0.00329 3.13885 0.00148 -3.14070 -3.13983 0.00117 -0.00046 -3.13795 3.14086 0.00337 -0.00246 3.13490 -3.13627 0.00109 -0.02459 3.11541 3.10934 -0.03385 0.00042 -3.14058 3.14147 0.00047 -3.13266 0.01319 3.12006 0.05417 -0.02305 -3.08895 2.53826 0.49946 -1.60622 -0.67933 -2.71813 1.45937 -0.04520 3.09642 -3.10865 0.03298 -1.00149 1.03353 -3.12649 1.10880 -3.13937 -1.01621 -3.06561 -1.03058 1.09257 1.05354 -1.04283 -3.13595 -1.05932 3.12749 1.03438 -3.12370 1.06311 -1.03001 0.00856 -3.13307 -3.11235 0.02928 0.99827 -1.05074 3.11110 1.06312 3.07048 -1.08674 3.13652 -1.13931 0.98666 -1.01807 0.98929 3.11526 -3.11382 1.07272 -1.01963 1.03269 -1.06395 3.12688 -1.01742 -3.11406 1.07677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001327 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.268143e-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 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.082 1.4032 1.3809 1.3831 1.4072 1.0833 1.4082 1.4667 1.4047 2.1343 1.0826 1.3814 1.2195 1.4113 1.4768 1.3804 1.0892 1.0891 1.5303 1.0943 1.094 1.5301 1.0948 1.0941 1.0926 1.2898 1.337 1.4504 1.0934 1.092 1.518 1.095 1.0956 1.5313 1.0927 1.0922 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 6 6 7 2 2 7 2 2 6 3 3 5 3 3 4 4 4 12 11 11 14 13 13 13 15 15 16 14 14 14 18 18 19 17 17 17 21 21 22 7 13 13 24 25 26 26 26 28 28 29 27 27 27 31 31 32 30 30 30 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 24 25 25 25 26 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 4 5 5 7 9 9 7 11 11 6 10 10 5 8 8 4 24 24 12 13 13 14 25 25 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 24 26 26 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.44 122.4123 119.1478 120.5591 120.8321 118.6088 120.9834 119.5363 119.4789 120.7845 119.8774 119.338 119.993 119.8538 120.1532 118.5318 119.309 122.1588 124.9839 114.1556 120.8604 117.9377 120.7729 121.144 108.0837 106.2991 112.0801 108.9305 110.9247 110.359 108.9387 108.5617 111.4979 107.3472 110.133 110.2518 111.2064 111.1612 111.066 107.7954 107.7248 107.7217 117.2993 126.0657 112.34 121.5943 117.8913 108.5126 108.7352 106.9703 108.1353 112.0369 112.3418 108.9071 107.1779 113.39 106.6451 110.2759 110.1797 111.0498 110.9085 111.0078 108.0231 107.8603 107.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 2 2 11 11 2 2 7 7 2 2 10 10 3 4 4 4 12 12 11 11 11 25 25 25 11 11 14 14 13 13 13 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 7 7 13 24 25 25 25 26 26 26 28 28 28 29 29 29 27 27 27 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 24 24 25 25 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 6 6 6 6 24 24 13 13 13 13 14 14 14 14 14 14 25 25 25 25 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 26 26 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 7 11 7 11 6 10 6 10 5 8 5 8 4 24 4 24 3 24 3 24 12 13 12 13 3 8 3 8 25 25 14 25 14 25 15 16 17 15 16 17 24 26 24 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 27 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -179.8006 -0.2469 0.2477 179.8013 179.8617 -0.107 -0.1885 179.8428 0.0849 -179.9488 -179.8989 0.0675 -0.0268 -179.7917 179.9572 0.1924 -0.1404 179.6174 -179.6944 0.0634 -1.4121 178.499 178.1483 -1.9405 0.0245 -179.9417 179.9933 0.0271 -179.4862 0.7578 178.7684 3.1026 -1.3164 -176.9822 145.4189 28.6079 -92.0407 -38.9322 -155.7432 83.6082 -2.5857 177.4088 -178.1115 1.8831 -57.3799 59.2191 -179.1328 63.5326 -179.8684 -58.2203 -175.6465 -59.0475 62.6006 60.3677 -59.7458 -179.672 -60.691 179.1954 59.2692 -178.9691 60.9174 -59.0088 0.4858 -179.5083 -178.338 1.6569 57.2207 -60.178 178.2765 60.9037 175.9149 -62.2749 179.6972 -65.2915 56.5187 -58.3377 56.6736 178.4838 -178.4292 61.4436 -58.4412 59.1481 -60.979 179.1362 -58.3106 -178.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0365886602 0.000000 1.081963 0.000000 3.884459 2.802910 0.000000 2.141421 1.403203 2.419966 0.000000 2.163142 1.380893 2.414254 2.400706 0.000000 3.417107 2.421938 1.383069 2.783370 1.404741 0.000000 3.412855 2.446749 1.407160 1.408232 2.800734 2.423217 0.000000 4.312758 3.399300 2.139050 3.865948 2.161729 1.082584 3.403108 0.000000 4.967576 3.886148 1.083282 3.397139 3.403092 2.149922 2.147883 2.477191 0.000000 3.165911 3.065654 4.384623 4.386785 2.134268 3.076735 4.934897 3.133704 5.225104 0.000000 2.661425 2.479815 3.763994 1.466731 3.740933 4.250092 2.483404 5.332669 4.628117 5.534496 0.000000 2.552501 2.866387 4.800424 2.385278 4.243906 5.049102 3.622583 6.113262 5.738043 5.698147 1.219501 0.000000 4.050964 3.711851 4.145386 2.416069 4.816029 4.996482 2.738300 6.049915 4.756863 6.768925 1.411342 2.290147 0.000000 5.062992 4.950908 5.620522 3.780600 6.163965 6.451428 4.213602 7.513194 6.198607 8.009415 2.475006 2.741044 1.476759 0.000000 5.912485 5.710768 6.033731 4.461970 6.847867 6.991512 4.658218 8.022156 6.477290 8.764362 3.298994 3.686990 2.089416 1.089174 0.000000 4.808600 4.910015 6.056406 3.949449 6.216778 6.710173 4.671730 7.788541 6.755746 7.889479 2.516000 2.322393 2.066327 1.089095 1.772595 0.000000 5.734466 5.667388 6.325490 4.562063 6.861974 7.150279 4.965942 8.192568 6.865950 8.656460 3.324603 3.447841 2.494295 1.530272 2.172222 2.165062 0.000000 6.171421 5.931719 6.125870 4.727966 6.991864 7.081247 4.838361 8.072358 6.519768 8.888895 3.730668 4.137474 2.715357 2.150852 2.518067 3.057557 1.094285 0.000000 5.167498 5.213179 6.197157 4.293965 6.425761 6.855150 4.897324 7.892602 6.843765 8.077571 3.098114 3.016092 2.723639 2.145780 3.059780 2.474826 1.093993 1.762997 0.000000 6.992247 7.046462 7.826139 5.994793 8.296368 8.645313 6.449804 9.697234 8.353296 10.020426 4.658767 4.544166 3.846707 2.529617 2.772450 2.798529 1.530072 2.165916 2.167202 0.000000 7.676121 7.645345 8.168550 6.490645 8.861633 9.098577 6.789648 10.139365 8.599765 10.679897 5.189064 5.215105 4.163197 2.795803 2.593099 3.176772 2.179801 2.524534 3.082510 1.094783 0.000000 6.891982 7.100372 8.222366 6.180352 8.420748 8.923292 6.831771 9.996603 8.848816 10.012663 4.752507 4.375129 4.167669 2.789955 3.121001 2.616000 2.178752 3.080755 2.526590 1.094145 1.768580 0.000000 7.618358 7.684980 8.440705 6.677721 8.903710 9.245953 7.108843 10.276104 8.943746 10.584160 5.407670 5.271703 4.661272 3.484039 3.780868 3.794263 2.176417 2.512388 2.512408 1.092628 1.766560 1.766010 0.000000 4.580339 3.720400 2.406518 2.441744 4.181908 3.674688 1.381366 4.543610 2.614393 6.315898 2.867284 4.085014 2.380198 3.707927 3.904848 4.421783 4.425350 4.096083 4.629666 5.850165 6.013141 6.389472 6.513053 0.000000 4.757548 4.125469 3.566075 2.722915 4.922221 4.704688 2.281692 5.662772 3.896631 7.022603 2.427096 3.536516 1.380364 2.488929 2.638049 3.312392 3.268605 3.016456 3.649655 4.625715 4.743668 5.170185 5.352574 1.289817 0.000000 6.054334 5.459234 4.698664 4.056066 6.243685 5.931912 3.533266 6.833229 4.816032 8.353090 3.579312 4.546001 2.257432 2.652787 2.341162 3.652539 3.222890 2.730852 3.927431 4.315583 4.157844 5.027221 5.008787 2.293066 1.337009 0.000000 7.079257 6.335001 4.927947 4.968456 6.879104 6.281390 4.078825 7.030698 4.718259 9.012890 4.809775 5.873726 3.605273 4.097020 3.686031 5.098361 4.511062 3.806327 5.201999 5.518080 5.238592 6.328533 6.088586 2.697690 2.388634 1.450406 0.000000 7.046421 6.241359 4.620276 4.938869 6.663750 5.970805 3.933843 6.652848 4.318940 8.772106 4.967894 6.071678 3.917493 4.575743 4.383418 5.606222 4.757399 3.921622 5.282258 5.884698 5.749158 6.754029 6.316805 2.634649 2.648713 2.075126 1.093361 0.000000 7.108561 6.296730 4.644860 4.989596 6.711285 6.004473 3.968469 6.680054 4.325121 8.823502 5.025888 6.144373 3.949466 4.619205 4.160253 5.512414 5.297875 4.720349 5.960458 6.336707 6.037553 7.052010 7.002408 2.655547 2.671862 2.076943 1.092034 1.769538 0.000000 8.400234 7.730949 6.445714 6.339668 8.356366 7.796815 5.558935 8.546489 6.210809 10.489995 5.963849 6.903656 4.625846 4.677821 4.031936 5.687687 4.886049 4.120814 5.753823 5.523526 4.992914 6.410846 6.003051 4.183103 3.644048 2.386035 1.517975 2.178332 2.181068 0.000000 8.586483 7.981593 6.885619 6.588210 8.685169 8.207631 5.921878 8.995740 6.721243 10.805857 6.084489 6.945109 4.712516 4.580281 3.735639 5.483933 4.993750 4.418021 5.960739 5.456315 4.779738 6.236590 6.059486 4.582246 3.898508 2.621488 2.140216 3.067946 2.495883 1.095012 0.000000 9.195536 8.449515 6.858200 7.086564 8.942330 8.237127 6.151830 8.885769 6.456698 11.070537 6.867289 7.868340 5.580467 5.745368 5.103165 6.753196 5.947164 5.131127 6.779523 6.587696 6.038440 7.493523 7.013711 4.776554 4.473948 3.323628 2.118230 2.511255 2.458989 1.095587 1.756883 0.000000 8.742752 8.173595 7.174034 6.794355 8.908519 8.471968 6.188028 9.272361 7.041658 11.011569 6.235554 7.035364 4.893360 4.659565 4.146537 5.700794 4.385294 3.483582 5.241520 4.806131 4.293484 5.815419 5.043509 4.885063 4.164815 2.929873 2.548466 2.804057 3.505765 1.531295 2.169346 2.168558 0.000000 9.774837 9.232403 8.242540 7.847928 9.988186 9.550268 7.259520 10.342925 8.079463 12.092806 7.224763 7.965326 5.857721 5.458614 4.844364 6.446081 5.126528 4.287196 6.033379 5.268083 4.601566 6.264994 5.419664 5.943875 5.195612 3.917081 3.493414 3.803933 4.337565 2.177316 2.515047 2.508667 1.092657 0.000000 8.151492 7.692932 7.068331 6.328950 8.561252 8.293089 5.937901 9.174867 7.102442 10.626845 5.579983 6.252510 4.239252 3.778335 3.324151 4.790286 3.376728 2.539230 4.282063 3.714264 3.230093 4.728280 3.981165 4.730651 3.791639 2.630768 2.827022 3.165171 3.834828 2.175192 2.524215 3.079195 1.092188 1.767835 0.000000 8.784560 8.170354 7.032411 6.839735 8.813621 8.312921 6.159510 9.057032 6.842767 10.887203 6.420408 7.261211 5.184284 5.129677 4.813612 6.204621 4.671918 3.638333 5.360483 5.239553 4.909925 6.297496 5.323986 4.911977 4.376700 3.329039 2.806646 2.618831 3.808447 2.178230 3.082625 2.530225 1.094565 1.767931 1.767468 0.000000 C14H17IN2O2 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9698,1.6263,-.2505;1.704,.5823,-.1507;.9273,-2.0988,.1038;.3473,.2293,-.2119;2.649,-.4078,.0326;2.2652,-1.753,.161;-.059,-1.113,-.0843;3.0146,-2.5209,.3053;.6161,-3.1317,.2029;4.7193,.1023,.1241;-.6639,1.2746,-.4019;-.428,2.4677,-.4914;-1.9873,.7905,-.4802;-3.0757,1.7751,-.6436;-3.8467,1.3263,-1.2685;-2.6432,2.6241,-1.171;-3.6537,2.222,.701;-4.0112,1.3418,1.2441;-2.8501,2.6675,1.2948;-4.7939,3.2253,.5156;-5.6154,2.789,-.0617;-4.4511,4.1194,-.0138;-5.1974,3.5439,1.4797;-1.388,-1.4867,-.133;-2.2587,-.5531,-.3171;-3.5684,-.817,-.3687;-3.9919,-2.1905,-.1741;-3.6202,-2.5344,.7949;-3.5398,-2.8104,-.9511;-5.5085,-2.1997,-.2381;-5.8242,-1.8426,-1.224;-5.8291,-3.2448,-.1655;-6.1687,-1.3668,.8643;-7.258,-1.4224,.7992;-5.8786,-.3168,.7861;-5.873,-1.7236,1.856; 0.6258094 0.0957152 0.0845823 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -815.359166378058 -815.359166378043 0.000000000015 -815.359166378 2 8.036684996181e+02 -4.690647015966e+03 1.672788941007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.42% of shell-pairs survive, threshold= 0.20 IRatSp=80. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 3.30D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 8.65D+01 2.04D+00. 108 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 6.95D-01 1.36D-01. 108 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 3.66D-03 5.72D-03. 108 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 8.95D-06 2.62D-04. 95 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 1.44D-08 1.04D-05. 29 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 1.79D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 3.01D-14 1.00D-09 XBig12= 2.05D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 667 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.042 -3.366 213.523 4.465 -4.678 133.638 413.912 3.191 343.292 14.773 -15.529 204.494 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41602.800S 2024-11-19T19:02:33.000 -19.18572 -19.10531 -14.38490 -14.31588 -10.32412 -10.29388 -10.24276 -10.23273 -10.23072 -10.21717 -10.20111 -10.19980 -10.19764 -10.19063 -10.18879 -10.17908 -10.17332 -10.16993 -1.12121 -1.06156 -0.98788 -0.93417 -0.87411 -0.81476 -0.80252 -0.78158 -0.77301 -0.72608 -0.71459 -0.68651 -0.66599 -0.64561 -0.61874 -0.61148 -0.60277 -0.58276 -0.55388 -0.53241 -0.51408 -0.50077 -0.48084 -0.47851 -0.46726 -0.46208 -0.45189 -0.44993 -0.44350 -0.43771 -0.42852 -0.41204 -0.40567 -0.39926 -0.39446 -0.38208 -0.37858 -0.37192 -0.36354 -0.36194 -0.35803 -0.35303 -0.34738 -0.33486 -0.29842 -0.29809 -0.28101 -0.27682 -0.27126 -0.26880 -0.22961 -0.06043 -0.03987 -0.03865 -0.00749 0.00383 0.01141 0.01170 0.01267 0.02026 0.02465 0.03068 0.03462 0.04280 0.04570 0.04936 0.05150 0.05450 0.06310 0.06669 0.06858 0.06944 0.07211 0.07531 0.07707 0.07915 0.09248 0.09759 0.09832 0.10547 0.10761 0.11055 0.11131 0.12100 0.12212 0.12348 0.12796 0.13258 0.13917 0.14104 0.14318 0.15080 0.15414 0.15604 0.16042 0.16203 0.16564 0.16731 0.17247 0.17401 0.17859 0.18542 0.18549 0.18829 0.19089 0.19247 0.20037 0.20351 0.20380 0.20658 0.20817 0.21353 0.21607 0.22196 0.22300 0.22611 0.22840 0.23217 0.23717 0.24005 0.24285 0.24797 0.24963 0.25153 0.25384 0.25755 0.26265 0.26633 0.26692 0.27073 0.27947 0.28157 0.28519 0.28560 0.29132 0.29619 0.29964 0.30392 0.30770 0.31161 0.31363 0.32090 0.32720 0.33032 0.33624 0.33845 0.34588 0.35186 0.35909 0.36324 0.36696 0.37069 0.38561 0.39596 0.40759 0.41495 0.41979 0.42309 0.43208 0.43713 0.44074 0.45234 0.45853 0.46754 0.47643 0.47848 0.48697 0.49284 0.50110 0.51264 0.51646 0.52530 0.53088 0.53598 0.54153 0.54850 0.55325 0.56579 0.57450 0.57834 0.58603 0.59658 0.60541 0.60873 0.61305 0.61558 0.62435 0.63179 0.63226 0.63929 0.64386 0.64780 0.65346 0.66340 0.67051 0.67176 0.67647 0.68249 0.68712 0.69948 0.70329 0.70510 0.71415 0.72076 0.72494 0.72811 0.73550 0.73629 0.74248 0.74513 0.75425 0.75921 0.76662 0.77481 0.79266 0.79879 0.80361 0.82341 0.83802 0.84658 0.86457 0.87699 0.88718 0.89069 0.90339 0.92459 0.92643 0.93846 0.94061 0.94724 0.95438 0.95722 0.96740 0.97870 0.98538 0.99228 1.00047 1.00482 1.01393 1.02353 1.04297 1.04717 1.05700 1.07337 1.08663 1.09448 1.10988 1.11360 1.12670 1.13588 1.15106 1.15643 1.16526 1.20516 1.20961 1.21427 1.22321 1.22993 1.24599 1.26509 1.27849 1.28934 1.29962 1.31202 1.32994 1.34142 1.37339 1.40549 1.43264 1.44234 1.44780 1.45538 1.46647 1.47851 1.49559 1.50868 1.50898 1.51376 1.52471 1.53163 1.53366 1.54073 1.54620 1.55797 1.56644 1.57024 1.57393 1.58171 1.58441 1.59474 1.60783 1.61085 1.61553 1.62082 1.62426 1.63621 1.64685 1.65573 1.66766 1.67781 1.68236 1.69244 1.70353 1.71393 1.72388 1.73440 1.73756 1.75214 1.75962 1.76469 1.76959 1.78073 1.79993 1.80698 1.81729 1.84777 1.85179 1.85946 1.86885 1.88197 1.89585 1.90029 1.90871 1.91863 1.92315 1.94050 1.95301 1.97202 1.97857 2.00161 2.02769 2.04107 2.04719 2.05831 2.08004 2.08571 2.09916 2.10426 2.11449 2.12734 2.13209 2.16245 2.17634 2.18795 2.20859 2.22266 2.24009 2.25357 2.26910 2.28176 2.29754 2.31114 2.32847 2.33602 2.34514 2.37353 2.37590 2.39159 2.40536 2.43578 2.45655 2.47182 2.48483 2.49681 2.50901 2.51094 2.52442 2.54302 2.54477 2.56526 2.58161 2.58682 2.58968 2.60273 2.60872 2.62388 2.62642 2.63196 2.64387 2.64924 2.65392 2.65780 2.68254 2.68817 2.69378 2.70524 2.70709 2.72605 2.74449 2.74825 2.75181 2.76472 2.77025 2.77483 2.78414 2.78898 2.80900 2.81893 2.84010 2.84696 2.85502 2.87660 2.89630 2.89948 2.90176 2.91502 2.92586 2.93837 2.94261 2.97132 2.97796 3.02815 3.06167 3.07006 3.07334 3.10497 3.15407 3.20105 3.20957 3.22184 3.24595 3.30972 3.32758 3.35661 3.36179 3.38372 3.38983 3.41132 3.48364 3.50400 3.56661 3.60536 3.62426 3.67525 3.71602 3.76217 3.76827 3.79188 3.80094 3.80404 3.80761 3.82332 3.83446 3.86517 3.91517 3.94727 3.95065 3.98115 4.02576 4.06352 4.11720 4.14110 4.15274 4.17520 4.29154 4.31896 4.32358 4.47319 4.82404 4.86794 4.93988 5.03469 5.08884 5.25230 5.33179 5.44785 5.79103 5.86329 12.15611 23.56390 23.84041 23.84860 23.88353 23.90236 23.91059 23.91482 23.92467 23.93835 23.97119 23.98244 24.02055 24.08303 24.15979 35.55606 35.73719 49.95813 50.07302 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 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.165307 -0.933639 -0.012130 1.186723 0.704064 -0.489638 -0.848774 0.145123 0.128611 0.228981 -0.302261 -0.302731 0.015349 -0.480337 0.173652 0.199787 0.164010 0.136226 0.157401 -0.598660 0.132886 0.146210 0.146091 -0.051759 0.065610 -0.131546 -0.009881 0.175637 0.173919 -0.377222 0.155192 0.152586 -0.444333 0.144609 0.146968 0.137971 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 11 12 13 14 17 20 24 25 26 27 30 33 C C C C C C I C O N C C C N C O C C C -0.768332 0.116481 1.186723 0.704064 -0.344515 -0.848774 0.228981 -0.302261 -0.302731 0.015349 -0.106899 0.457637 -0.173474 -0.051759 0.065610 -0.131546 0.339675 -0.069444 -0.014784 -0.00000 -1.70800422e+00 -1.04092650e+00 1.02288834e-01 3.28041712e+02 -3.36624766e+00 2.13522858e+02 4.46515636e+00 -4.67771093e+00 1.33638356e+02 -0.9988 -0.0006 -0.0000 0.0004 0.8570 1.4801 27.0983 39.7245 43.2407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0923 39.7180 43.2352 53.7670 68.4233 91.5865 102.0577 130.9725 136.4795 150.1638 167.5379 188.5896 201.9824 237.6243 243.5493 286.4947 300.8619 333.8059 351.8674 367.3075 378.2594 412.5506 444.7683 448.6111 530.8315 541.7974 547.9178 600.0109 660.3449 705.0510 726.5754 732.0415 746.0774 767.3660 787.8666 794.2647 840.8467 876.0125 886.9081 902.8281 922.2621 929.6705 932.3450 944.8472 983.7052 983.8122 1043.3324 1064.5081 1079.4728 1095.2569 1123.2174 1129.6461 1150.7124 1171.3839 1183.1700 1212.3072 1247.7694 1271.9738 1278.5166 1296.1797 1309.7083 1328.4409 1335.1398 1341.0198 1353.9631 1377.4680 1396.4732 1411.1745 1417.9961 1420.1236 1429.9197 1454.1047 1482.6936 1492.4241 1496.2083 1498.5391 1500.8530 1502.7371 1506.6563 1511.7914 1516.5920 1582.7563 1629.7366 1639.5366 1735.5461 3018.9583 3025.3763 3025.7363 3033.9824 3043.5822 3060.0826 3061.9603 3085.2901 3087.3665 3088.6041 3093.0366 3097.4564 3103.9336 3137.3723 3183.9387 3199.6235 3206.4891 4.7064 3.9394 3.3541 3.7653 5.2306 3.3259 1.7053 3.4400 5.5300 6.2502 5.5512 3.0149 2.8238 1.7717 1.4758 1.9503 2.8766 3.9425 7.9548 4.9621 3.3298 4.2596 2.9807 3.6186 4.9376 5.3061 5.2179 6.6023 5.2575 5.3896 4.8212 7.3435 5.0692 1.2051 1.4223 5.0627 1.5711 1.8438 2.6269 1.7821 1.7190 1.3958 2.0632 2.6031 2.2117 1.9604 2.9612 2.1973 2.1388 2.4685 2.0172 2.1349 2.9456 1.8004 1.7880 2.5701 4.7580 1.7873 1.1547 1.6124 1.1733 2.2089 1.6538 1.6614 2.5399 1.3297 1.5700 1.4105 1.2358 1.2581 2.4705 2.4359 1.0746 1.1638 1.0869 1.1102 1.7005 1.1542 1.0821 1.0717 1.1585 7.6264 7.5275 9.0144 11.8123 1.0364 1.0521 1.0461 1.0590 1.0674 1.0913 1.1023 1.0902 1.0737 1.1009 1.0979 1.1078 1.1018 1.1079 1.0883 1.0954 1.0920 0.0020 0.0037 0.0037 0.0064 0.0144 0.0164 0.0105 0.0348 0.0607 0.0830 0.0918 0.0632 0.0679 0.0589 0.0516 0.0943 0.1534 0.2588 0.5803 0.3944 0.2807 0.4271 0.3474 0.4291 0.8197 0.9177 0.9229 1.4004 1.3507 1.5785 1.4996 2.3186 1.6625 0.4181 0.5202 1.8817 0.6545 0.8336 1.2175 0.8559 0.8615 0.7108 1.0567 1.3692 1.2610 1.1179 1.8992 1.4670 1.4684 1.7447 1.4995 1.6052 2.2980 1.4555 1.4747 2.2255 4.3646 1.7038 1.1120 1.5961 1.1858 2.2967 1.7370 1.7603 2.7434 1.4865 1.8039 1.6550 1.4641 1.4950 2.9762 3.0346 1.3918 1.5272 1.4336 1.4689 2.2569 1.5357 1.4473 1.4431 1.5700 11.2564 11.7797 14.2768 20.9631 5.5653 5.6739 5.6425 5.7433 5.8258 6.0211 6.0892 6.1141 6.0299 6.1876 6.1886 6.2620 6.2540 6.4249 6.5003 6.6072 6.6148 0.1512 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19-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 355.0664699999999 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oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 proquinazid CONF17 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 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(d,p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0365886602 0.000000 1.081963 0.000000 3.884459 2.802910 0.000000 2.141421 1.403203 2.419966 0.000000 2.163142 1.380893 2.414254 2.400706 0.000000 3.417107 2.421938 1.383069 2.783370 1.404741 0.000000 3.412855 2.446749 1.407160 1.408232 2.800734 2.423217 0.000000 4.312758 3.399300 2.139050 3.865948 2.161729 1.082584 3.403108 0.000000 4.967576 3.886148 1.083282 3.397139 3.403092 2.149922 2.147883 2.477191 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6.125870 4.727966 6.991864 7.081247 4.838361 8.072358 6.519768 8.888895 3.730668 4.137474 2.715357 2.150852 2.518067 3.057557 1.094285 0.000000 5.167498 5.213179 6.197157 4.293965 6.425761 6.855150 4.897324 7.892602 6.843765 8.077571 3.098114 3.016092 2.723639 2.145780 3.059780 2.474826 1.093993 1.762997 0.000000 6.992247 7.046462 7.826139 5.994793 8.296368 8.645313 6.449804 9.697234 8.353296 10.020426 4.658767 4.544166 3.846707 2.529617 2.772450 2.798529 1.530072 2.165916 2.167202 0.000000 7.676121 7.645345 8.168550 6.490645 8.861633 9.098577 6.789648 10.139365 8.599765 10.679897 5.189064 5.215105 4.163197 2.795803 2.593099 3.176772 2.179801 2.524534 3.082510 1.094783 0.000000 6.891982 7.100372 8.222366 6.180352 8.420748 8.923292 6.831771 9.996603 8.848816 10.012663 4.752507 4.375129 4.167669 2.789955 3.121001 2.616000 2.178752 3.080755 2.526590 1.094145 1.768580 0.000000 7.618358 7.684980 8.440705 6.677721 8.903710 9.245953 7.108843 10.276104 8.943746 10.584160 5.407670 5.271703 4.661272 3.484039 3.780868 3.794263 2.176417 2.512388 2.512408 1.092628 1.766560 1.766010 0.000000 4.580339 3.720400 2.406518 2.441744 4.181908 3.674688 1.381366 4.543610 2.614393 6.315898 2.867284 4.085014 2.380198 3.707927 3.904848 4.421783 4.425350 4.096083 4.629666 5.850165 6.013141 6.389472 6.513053 0.000000 4.757548 4.125469 3.566075 2.722915 4.922221 4.704688 2.281692 5.662772 3.896631 7.022603 2.427096 3.536516 1.380364 2.488929 2.638049 3.312392 3.268605 3.016456 3.649655 4.625715 4.743668 5.170185 5.352574 1.289817 0.000000 6.054334 5.459234 4.698664 4.056066 6.243685 5.931912 3.533266 6.833229 4.816032 8.353090 3.579312 4.546001 2.257432 2.652787 2.341162 3.652539 3.222890 2.730852 3.927431 4.315583 4.157844 5.027221 5.008787 2.293066 1.337009 0.000000 7.079257 6.335001 4.927947 4.968456 6.879104 6.281390 4.078825 7.030698 4.718259 9.012890 4.809775 5.873726 3.605273 4.097020 3.686031 5.098361 4.511062 3.806327 5.201999 5.518080 5.238592 6.328533 6.088586 2.697690 2.388634 1.450406 0.000000 7.046421 6.241359 4.620276 4.938869 6.663750 5.970805 3.933843 6.652848 4.318940 8.772106 4.967894 6.071678 3.917493 4.575743 4.383418 5.606222 4.757399 3.921622 5.282258 5.884698 5.749158 6.754029 6.316805 2.634649 2.648713 2.075126 1.093361 0.000000 7.108561 6.296730 4.644860 4.989596 6.711285 6.004473 3.968469 6.680054 4.325121 8.823502 5.025888 6.144373 3.949466 4.619205 4.160253 5.512414 5.297875 4.720349 5.960458 6.336707 6.037553 7.052010 7.002408 2.655547 2.671862 2.076943 1.092034 1.769538 0.000000 8.400234 7.730949 6.445714 6.339668 8.356366 7.796815 5.558935 8.546489 6.210809 10.489995 5.963849 6.903656 4.625846 4.677821 4.031936 5.687687 4.886049 4.120814 5.753823 5.523526 4.992914 6.410846 6.003051 4.183103 3.644048 2.386035 1.517975 2.178332 2.181068 0.000000 8.586483 7.981593 6.885619 6.588210 8.685169 8.207631 5.921878 8.995740 6.721243 10.805857 6.084489 6.945109 4.712516 4.580281 3.735639 5.483933 4.993750 4.418021 5.960739 5.456315 4.779738 6.236590 6.059486 4.582246 3.898508 2.621488 2.140216 3.067946 2.495883 1.095012 0.000000 9.195536 8.449515 6.858200 7.086564 8.942330 8.237127 6.151830 8.885769 6.456698 11.070537 6.867289 7.868340 5.580467 5.745368 5.103165 6.753196 5.947164 5.131127 6.779523 6.587696 6.038440 7.493523 7.013711 4.776554 4.473948 3.323628 2.118230 2.511255 2.458989 1.095587 1.756883 0.000000 8.742752 8.173595 7.174034 6.794355 8.908519 8.471968 6.188028 9.272361 7.041658 11.011569 6.235554 7.035364 4.893360 4.659565 4.146537 5.700794 4.385294 3.483582 5.241520 4.806131 4.293484 5.815419 5.043509 4.885063 4.164815 2.929873 2.548466 2.804057 3.505765 1.531295 2.169346 2.168558 0.000000 9.774837 9.232403 8.242540 7.847928 9.988186 9.550268 7.259520 10.342925 8.079463 12.092806 7.224763 7.965326 5.857721 5.458614 4.844364 6.446081 5.126528 4.287196 6.033379 5.268083 4.601566 6.264994 5.419664 5.943875 5.195612 3.917081 3.493414 3.803933 4.337565 2.177316 2.515047 2.508667 1.092657 0.000000 8.151492 7.692932 7.068331 6.328950 8.561252 8.293089 5.937901 9.174867 7.102442 10.626845 5.579983 6.252510 4.239252 3.778335 3.324151 4.790286 3.376728 2.539230 4.282063 3.714264 3.230093 4.728280 3.981165 4.730651 3.791639 2.630768 2.827022 3.165171 3.834828 2.175192 2.524215 3.079195 1.092188 1.767835 0.000000 8.784560 8.170354 7.032411 6.839735 8.813621 8.312921 6.159510 9.057032 6.842767 10.887203 6.420408 7.261211 5.184284 5.129677 4.813612 6.204621 4.671918 3.638333 5.360483 5.239553 4.909925 6.297496 5.323986 4.911977 4.376700 3.329039 2.806646 2.618831 3.808447 2.178230 3.082625 2.530225 1.094565 1.767931 1.767468 0.000000 C14H17IN2O2 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9698,1.6263,-.2505;1.704,.5823,-.1507;.9273,-2.0988,.1038;.3473,.2293,-.2119;2.649,-.4078,.0326;2.2652,-1.753,.161;-.059,-1.113,-.0843;3.0146,-2.5209,.3053;.6161,-3.1317,.2029;4.7193,.1023,.1241;-.6639,1.2746,-.4019;-.428,2.4677,-.4914;-1.9873,.7905,-.4802;-3.0757,1.7751,-.6436;-3.8467,1.3263,-1.2685;-2.6432,2.6241,-1.171;-3.6537,2.222,.701;-4.0112,1.3418,1.2441;-2.8501,2.6675,1.2948;-4.7939,3.2253,.5156;-5.6154,2.789,-.0617;-4.4511,4.1194,-.0138;-5.1974,3.5439,1.4797;-1.388,-1.4867,-.133;-2.2587,-.5531,-.3171;-3.5684,-.817,-.3687;-3.9919,-2.1905,-.1741;-3.6202,-2.5344,.7949;-3.5398,-2.8104,-.9511;-5.5085,-2.1997,-.2381;-5.8242,-1.8426,-1.224;-5.8291,-3.2448,-.1655;-6.1687,-1.3668,.8643;-7.258,-1.4224,.7992;-5.8786,-.3168,.7861;-5.873,-1.7236,1.856; 0.6258094 0.0957152 0.0845823 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -815.359166377950 -815.359166378 1 8.036684996323e+02 -4.690647016056e+03 1.672788941084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 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. PT834.800S 2024-11-19T19:03:38.000 -19.18572 -19.10531 -14.38490 -14.31588 -10.32412 -10.29388 -10.24276 -10.23273 -10.23072 -10.21717 -10.20111 -10.19980 -10.19764 -10.19063 -10.18879 -10.17908 -10.17332 -10.16993 -1.12121 -1.06156 -0.98788 -0.93417 -0.87411 -0.81476 -0.80252 -0.78158 -0.77301 -0.72608 -0.71459 -0.68651 -0.66599 -0.64561 -0.61874 -0.61148 -0.60277 -0.58276 -0.55388 -0.53241 -0.51408 -0.50077 -0.48084 -0.47851 -0.46726 -0.46208 -0.45189 -0.44993 -0.44350 -0.43771 -0.42852 -0.41204 -0.40567 -0.39926 -0.39446 -0.38208 -0.37858 -0.37192 -0.36354 -0.36194 -0.35803 -0.35303 -0.34738 -0.33486 -0.29842 -0.29809 -0.28101 -0.27682 -0.27126 -0.26880 -0.22961 -0.06043 -0.03987 -0.03865 -0.00749 0.00383 0.01141 0.01170 0.01267 0.02026 0.02465 0.03068 0.03462 0.04280 0.04570 0.04936 0.05150 0.05450 0.06310 0.06669 0.06858 0.06944 0.07211 0.07531 0.07707 0.07915 0.09248 0.09759 0.09832 0.10547 0.10761 0.11055 0.11131 0.12100 0.12212 0.12348 0.12796 0.13258 0.13917 0.14104 0.14318 0.15080 0.15414 0.15604 0.16042 0.16203 0.16564 0.16731 0.17247 0.17401 0.17859 0.18542 0.18549 0.18829 0.19089 0.19247 0.20037 0.20351 0.20380 0.20658 0.20817 0.21353 0.21607 0.22196 0.22300 0.22611 0.22840 0.23217 0.23717 0.24005 0.24285 0.24797 0.24963 0.25153 0.25384 0.25755 0.26265 0.26633 0.26692 0.27073 0.27947 0.28157 0.28519 0.28560 0.29132 0.29619 0.29964 0.30392 0.30770 0.31161 0.31363 0.32090 0.32720 0.33032 0.33624 0.33845 0.34588 0.35186 0.35909 0.36324 0.36696 0.37069 0.38561 0.39596 0.40759 0.41495 0.41979 0.42309 0.43208 0.43713 0.44074 0.45234 0.45853 0.46754 0.47643 0.47848 0.48697 0.49284 0.50110 0.51264 0.51646 0.52530 0.53088 0.53598 0.54153 0.54850 0.55325 0.56579 0.57450 0.57834 0.58603 0.59658 0.60541 0.60873 0.61305 0.61558 0.62435 0.63179 0.63226 0.63929 0.64386 0.64780 0.65346 0.66340 0.67051 0.67176 0.67647 0.68249 0.68712 0.69948 0.70329 0.70510 0.71415 0.72076 0.72494 0.72811 0.73550 0.73629 0.74248 0.74513 0.75425 0.75921 0.76662 0.77481 0.79266 0.79879 0.80361 0.82341 0.83802 0.84658 0.86457 0.87699 0.88718 0.89069 0.90339 0.92459 0.92643 0.93846 0.94061 0.94724 0.95438 0.95722 0.96740 0.97870 0.98538 0.99228 1.00047 1.00482 1.01393 1.02353 1.04297 1.04717 1.05700 1.07337 1.08663 1.09448 1.10988 1.11360 1.12670 1.13588 1.15106 1.15643 1.16526 1.20516 1.20961 1.21427 1.22321 1.22993 1.24599 1.26509 1.27849 1.28934 1.29962 1.31202 1.32994 1.34142 1.37339 1.40549 1.43264 1.44234 1.44780 1.45538 1.46647 1.47851 1.49559 1.50868 1.50898 1.51376 1.52471 1.53163 1.53366 1.54073 1.54620 1.55797 1.56644 1.57024 1.57393 1.58171 1.58441 1.59474 1.60783 1.61085 1.61553 1.62082 1.62426 1.63621 1.64685 1.65573 1.66766 1.67781 1.68236 1.69244 1.70353 1.71393 1.72388 1.73440 1.73756 1.75214 1.75962 1.76469 1.76959 1.78073 1.79993 1.80698 1.81729 1.84777 1.85179 1.85946 1.86885 1.88197 1.89585 1.90029 1.90871 1.91863 1.92315 1.94050 1.95301 1.97202 1.97857 2.00161 2.02769 2.04107 2.04719 2.05831 2.08004 2.08571 2.09916 2.10426 2.11449 2.12734 2.13209 2.16245 2.17634 2.18795 2.20859 2.22266 2.24009 2.25357 2.26910 2.28176 2.29754 2.31114 2.32847 2.33602 2.34514 2.37353 2.37590 2.39159 2.40536 2.43578 2.45655 2.47182 2.48483 2.49681 2.50901 2.51094 2.52442 2.54302 2.54477 2.56526 2.58161 2.58682 2.58968 2.60273 2.60872 2.62388 2.62642 2.63196 2.64387 2.64924 2.65392 2.65780 2.68254 2.68817 2.69378 2.70524 2.70709 2.72605 2.74449 2.74825 2.75181 2.76472 2.77025 2.77483 2.78414 2.78898 2.80900 2.81893 2.84010 2.84696 2.85502 2.87660 2.89630 2.89948 2.90176 2.91502 2.92586 2.93837 2.94261 2.97132 2.97796 3.02815 3.06167 3.07006 3.07334 3.10497 3.15407 3.20105 3.20957 3.22184 3.24595 3.30972 3.32758 3.35661 3.36179 3.38372 3.38983 3.41132 3.48364 3.50400 3.56661 3.60536 3.62426 3.67525 3.71602 3.76217 3.76827 3.79188 3.80094 3.80404 3.80761 3.82332 3.83446 3.86517 3.91517 3.94727 3.95065 3.98115 4.02576 4.06352 4.11720 4.14110 4.15274 4.17520 4.29154 4.31896 4.32358 4.47319 4.82404 4.86794 4.93988 5.03469 5.08884 5.25230 5.33179 5.44785 5.79103 5.86329 12.15611 23.56390 23.84041 23.84860 23.88353 23.90236 23.91059 23.91482 23.92467 23.93835 23.97119 23.98244 24.02055 24.08303 24.15979 35.55606 35.73719 49.95813 50.07302 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 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.165307 -0.933639 -0.012130 1.186723 0.704064 -0.489638 -0.848774 0.145123 0.128611 0.228981 -0.302261 -0.302731 0.015349 -0.480337 0.173652 0.199787 0.164010 0.136226 0.157401 -0.598660 0.132886 0.146210 0.146091 -0.051759 0.065610 -0.131546 -0.009881 0.175637 0.173919 -0.377222 0.155192 0.152586 -0.444333 0.144609 0.146968 0.137971 -0.00000 -4.3413 -2.6458 0.2600 5.0906 -111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335 11.2723 -4.7101 -6.5622 1.2825 0.8636 0.6335 232.3522 -25.9480 4.1898 85.4282 -13.9054 0.4667 92.2438 6.7780 7.9842 -1.8837 -9218.6608 -2220.7742 -327.1712 230.7181 80.8313 59.2484 5.1973 50.2402 0.7907 -1860.9416 -1700.7360 -427.8018 -2.0885 18.8631 16.9254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-11-19T00:00:00.000 0 Wavefunction proquinazid CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3591664 RMSD=2.603e-09 Dipole=1.6875627,-1.0762126,0.0718868 Quadrupole=8.0613765,-3.4548587,-4.6065177,-1.1456663,1.9863855,-0.6042186 PG=C01 [X(C14H17I1N2O2)] 0 -1.547600286 1.6757954636 0.0688210373 0 -1.2944095303 0.6266137056 -0.007049612 0 -0.5507940758 -2.0696240017 -0.1904742838 0 0.0409595842 0.2452126368 0.1937044841 0 -2.2353101424 -0.3431422071 -0.2919104306 0 -1.8680673742 -1.6958128071 -0.3852487742 0 0.4306449759 -1.1050184054 0.103487845 0 -2.6139679231 -2.4475400318 -0.6100324717 0 -0.2522775982 -3.1085815057 -0.2608622047 0 -4.2739225034 0.2103673108 -0.5965216164 0 1.0481735492 1.2687296288 0.4924252552 0 0.8288083051 2.4663330354 0.5617665216 0 2.3459469705 0.7568852816 0.7061645132 0 3.4314202612 1.7182320889 0.9861219597 0 4.123586184 1.252189353 1.6861287194 0 2.9638278881 2.5750582211 1.4691691062 0 4.1555399246 2.1556013069 -0.2890607062 0 4.5494379264 1.2691975344 -0.7956095488 0 3.4275339341 2.6190105941 -0.9614292835 0 5.2906146639 3.1344891234 0.0183535947 0 6.0382794116 2.6799039223 0.6763040436 0 4.9129640446 4.0344657199 0.5128986117 0 5.7988874506 3.4465033737 -0.8971478023 0 1.739293351 -1.5065623548 0.2888918076 0 2.6050928895 -0.5917276331 0.566552744 0 3.8965457001 -0.8830604269 0.7532827513 0 4.3097389616 -2.2646769063 0.5980918054 0 4.0340234075 -2.5988129912 -0.4057870563 0 3.7664207783 -2.8766072421 1.3211995205 0 5.8108742197 -2.3057640655 0.8197966039 0 6.0293282816 -1.9573417725 1.8346517605 0 6.1156801664 -3.3572079676 0.7765604474 0 6.5993375426 -1.4846585103 -0.2043979809 0 7.6745323472 -1.5631311638 -0.0263597999 0 6.324376117 -0.4289257797 -0.1524450499 0 6.4013988874 -1.8332387914 -1.2229193042 Gaussian 16 19-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP TD-FC Gen SP #P B3LYP/gen pseudo=read 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5476,1.6758,.0688;-1.2944,.6266,-.007;-.5508,-2.0696,-.1905;.041,.2452,.1937;-2.2353,-.3431,-.2919;-1.8681,-1.6958,-.3852;.4306,-1.105,.1035;-2.614,-2.4475,-.61;-.2523,-3.1086,-.2609;-4.2739,.2104,-.5965;1.0482,1.2687,.4924;.8288,2.4663,.5618;2.3459,.7569,.7062;3.4314,1.7182,.9861;4.1236,1.2522,1.6861;2.9638,2.5751,1.4692;4.1555,2.1556,-.2891;4.5494,1.2692,-.7956;3.4275,2.619,-.9614;5.2906,3.1345,.0184;6.0383,2.6799,.6763;4.913,4.0345,.5129;5.7989,3.4465,-.8971;1.7393,-1.5066,.2889;2.6051,-.5917,.5666;3.8965,-.8831,.7533;4.3097,-2.2647,.5981;4.034,-2.5988,-.4058;3.7664,-2.8766,1.3212;5.8109,-2.3058,.8198;6.0293,-1.9573,1.8347;6.1157,-3.3572,.7766;6.5993,-1.4847,-.2044;7.6745,-1.5631,-.0264;6.3244,-.4289,-.1524;6.4014,-1.8332,-1.2229; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=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=1,108=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 proquinazid CONF17 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 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(d,p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0365886602 0.000000 1.081963 0.000000 3.884459 2.802910 0.000000 2.141421 1.403203 2.419966 0.000000 2.163142 1.380893 2.414254 2.400706 0.000000 3.417107 2.421938 1.383069 2.783370 1.404741 0.000000 3.412855 2.446749 1.407160 1.408232 2.800734 2.423217 0.000000 4.312758 3.399300 2.139050 3.865948 2.161729 1.082584 3.403108 0.000000 4.967576 3.886148 1.083282 3.397139 3.403092 2.149922 2.147883 2.477191 0.000000 3.165911 3.065654 4.384623 4.386785 2.134268 3.076735 4.934897 3.133704 5.225104 0.000000 2.661425 2.479815 3.763994 1.466731 3.740933 4.250092 2.483404 5.332669 4.628117 5.534496 0.000000 2.552501 2.866387 4.800424 2.385278 4.243906 5.049102 3.622583 6.113262 5.738043 5.698147 1.219501 0.000000 4.050964 3.711851 4.145386 2.416069 4.816029 4.996482 2.738300 6.049915 4.756863 6.768925 1.411342 2.290147 0.000000 5.062992 4.950908 5.620522 3.780600 6.163965 6.451428 4.213602 7.513194 6.198607 8.009415 2.475006 2.741044 1.476759 0.000000 5.912485 5.710768 6.033731 4.461970 6.847867 6.991512 4.658218 8.022156 6.477290 8.764362 3.298994 3.686990 2.089416 1.089174 0.000000 4.808600 4.910015 6.056406 3.949449 6.216778 6.710173 4.671730 7.788541 6.755746 7.889479 2.516000 2.322393 2.066327 1.089095 1.772595 0.000000 5.734466 5.667388 6.325490 4.562063 6.861974 7.150279 4.965942 8.192568 6.865950 8.656460 3.324603 3.447841 2.494295 1.530272 2.172222 2.165062 0.000000 6.171421 5.931719 6.125870 4.727966 6.991864 7.081247 4.838361 8.072358 6.519768 8.888895 3.730668 4.137474 2.715357 2.150852 2.518067 3.057557 1.094285 0.000000 5.167498 5.213179 6.197157 4.293965 6.425761 6.855150 4.897324 7.892602 6.843765 8.077571 3.098114 3.016092 2.723639 2.145780 3.059780 2.474826 1.093993 1.762997 0.000000 6.992247 7.046462 7.826139 5.994793 8.296368 8.645313 6.449804 9.697234 8.353296 10.020426 4.658767 4.544166 3.846707 2.529617 2.772450 2.798529 1.530072 2.165916 2.167202 0.000000 7.676121 7.645345 8.168550 6.490645 8.861633 9.098577 6.789648 10.139365 8.599765 10.679897 5.189064 5.215105 4.163197 2.795803 2.593099 3.176772 2.179801 2.524534 3.082510 1.094783 0.000000 6.891982 7.100372 8.222366 6.180352 8.420748 8.923292 6.831771 9.996603 8.848816 10.012663 4.752507 4.375129 4.167669 2.789955 3.121001 2.616000 2.178752 3.080755 2.526590 1.094145 1.768580 0.000000 7.618358 7.684980 8.440705 6.677721 8.903710 9.245953 7.108843 10.276104 8.943746 10.584160 5.407670 5.271703 4.661272 3.484039 3.780868 3.794263 2.176417 2.512388 2.512408 1.092628 1.766560 1.766010 0.000000 4.580339 3.720400 2.406518 2.441744 4.181908 3.674688 1.381366 4.543610 2.614393 6.315898 2.867284 4.085014 2.380198 3.707927 3.904848 4.421783 4.425350 4.096083 4.629666 5.850165 6.013141 6.389472 6.513053 0.000000 4.757548 4.125469 3.566075 2.722915 4.922221 4.704688 2.281692 5.662772 3.896631 7.022603 2.427096 3.536516 1.380364 2.488929 2.638049 3.312392 3.268605 3.016456 3.649655 4.625715 4.743668 5.170185 5.352574 1.289817 0.000000 6.054334 5.459234 4.698664 4.056066 6.243685 5.931912 3.533266 6.833229 4.816032 8.353090 3.579312 4.546001 2.257432 2.652787 2.341162 3.652539 3.222890 2.730852 3.927431 4.315583 4.157844 5.027221 5.008787 2.293066 1.337009 0.000000 7.079257 6.335001 4.927947 4.968456 6.879104 6.281390 4.078825 7.030698 4.718259 9.012890 4.809775 5.873726 3.605273 4.097020 3.686031 5.098361 4.511062 3.806327 5.201999 5.518080 5.238592 6.328533 6.088586 2.697690 2.388634 1.450406 0.000000 7.046421 6.241359 4.620276 4.938869 6.663750 5.970805 3.933843 6.652848 4.318940 8.772106 4.967894 6.071678 3.917493 4.575743 4.383418 5.606222 4.757399 3.921622 5.282258 5.884698 5.749158 6.754029 6.316805 2.634649 2.648713 2.075126 1.093361 0.000000 7.108561 6.296730 4.644860 4.989596 6.711285 6.004473 3.968469 6.680054 4.325121 8.823502 5.025888 6.144373 3.949466 4.619205 4.160253 5.512414 5.297875 4.720349 5.960458 6.336707 6.037553 7.052010 7.002408 2.655547 2.671862 2.076943 1.092034 1.769538 0.000000 8.400234 7.730949 6.445714 6.339668 8.356366 7.796815 5.558935 8.546489 6.210809 10.489995 5.963849 6.903656 4.625846 4.677821 4.031936 5.687687 4.886049 4.120814 5.753823 5.523526 4.992914 6.410846 6.003051 4.183103 3.644048 2.386035 1.517975 2.178332 2.181068 0.000000 8.586483 7.981593 6.885619 6.588210 8.685169 8.207631 5.921878 8.995740 6.721243 10.805857 6.084489 6.945109 4.712516 4.580281 3.735639 5.483933 4.993750 4.418021 5.960739 5.456315 4.779738 6.236590 6.059486 4.582246 3.898508 2.621488 2.140216 3.067946 2.495883 1.095012 0.000000 9.195536 8.449515 6.858200 7.086564 8.942330 8.237127 6.151830 8.885769 6.456698 11.070537 6.867289 7.868340 5.580467 5.745368 5.103165 6.753196 5.947164 5.131127 6.779523 6.587696 6.038440 7.493523 7.013711 4.776554 4.473948 3.323628 2.118230 2.511255 2.458989 1.095587 1.756883 0.000000 8.742752 8.173595 7.174034 6.794355 8.908519 8.471968 6.188028 9.272361 7.041658 11.011569 6.235554 7.035364 4.893360 4.659565 4.146537 5.700794 4.385294 3.483582 5.241520 4.806131 4.293484 5.815419 5.043509 4.885063 4.164815 2.929873 2.548466 2.804057 3.505765 1.531295 2.169346 2.168558 0.000000 9.774837 9.232403 8.242540 7.847928 9.988186 9.550268 7.259520 10.342925 8.079463 12.092806 7.224763 7.965326 5.857721 5.458614 4.844364 6.446081 5.126528 4.287196 6.033379 5.268083 4.601566 6.264994 5.419664 5.943875 5.195612 3.917081 3.493414 3.803933 4.337565 2.177316 2.515047 2.508667 1.092657 0.000000 8.151492 7.692932 7.068331 6.328950 8.561252 8.293089 5.937901 9.174867 7.102442 10.626845 5.579983 6.252510 4.239252 3.778335 3.324151 4.790286 3.376728 2.539230 4.282063 3.714264 3.230093 4.728280 3.981165 4.730651 3.791639 2.630768 2.827022 3.165171 3.834828 2.175192 2.524215 3.079195 1.092188 1.767835 0.000000 8.784560 8.170354 7.032411 6.839735 8.813621 8.312921 6.159510 9.057032 6.842767 10.887203 6.420408 7.261211 5.184284 5.129677 4.813612 6.204621 4.671918 3.638333 5.360483 5.239553 4.909925 6.297496 5.323986 4.911977 4.376700 3.329039 2.806646 2.618831 3.808447 2.178230 3.082625 2.530225 1.094565 1.767931 1.767468 0.000000 C14H17IN2O2 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9698,1.6263,-.2505;1.704,.5823,-.1507;.9273,-2.0988,.1038;.3473,.2293,-.2119;2.649,-.4078,.0326;2.2652,-1.753,.161;-.059,-1.113,-.0843;3.0146,-2.5209,.3053;.6161,-3.1317,.2029;4.7193,.1023,.1241;-.6639,1.2746,-.4019;-.428,2.4677,-.4914;-1.9873,.7905,-.4802;-3.0757,1.7751,-.6436;-3.8467,1.3263,-1.2685;-2.6432,2.6241,-1.171;-3.6537,2.222,.701;-4.0112,1.3418,1.2441;-2.8501,2.6675,1.2948;-4.7939,3.2253,.5156;-5.6154,2.789,-.0617;-4.4511,4.1194,-.0138;-5.1974,3.5439,1.4797;-1.388,-1.4867,-.133;-2.2587,-.5531,-.3171;-3.5684,-.817,-.3687;-3.9919,-2.1905,-.1741;-3.6202,-2.5344,.7949;-3.5398,-2.8104,-.9511;-5.5085,-2.1997,-.2381;-5.8242,-1.8426,-1.224;-5.8291,-3.2448,-.1655;-6.1687,-1.3668,.8643;-7.258,-1.4224,.7992;-5.8786,-.3168,.7861;-5.873,-1.7236,1.856; 0.6258094 0.0957152 0.0845823 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -815.359166377950 -815.359166377995 -0.000000000045 -815.359166378 2 8.036684996277e+02 -4.690647016074e+03 1.672788941106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 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 4.0151 308.80 0.0412 0.000 66 71 0.14354 69 70 0.68493 -815.211614596 2 Singlet-A 4.2762 289.94 0.0004 0.000 69 72 0.69790 3 Singlet-A 4.6488 266.70 0.2856 0.000 66 70 -0.19405 67 70 -0.10967 69 71 0.65627 4 Singlet-A 4.7406 261.54 0.0117 0.000 65 70 0.64171 68 70 0.20348 5 Singlet-A 4.9643 249.75 0.0006 0.000 65 70 -0.19393 68 70 0.67229 6 Singlet-A 5.0917 243.50 0.0359 0.000 65 70 -0.10418 66 70 -0.15171 67 70 0.66600 7 Singlet-A 5.2246 237.31 0.0038 0.000 68 72 0.69985 8 Singlet-A 5.4356 228.10 0.0005 0.000 66 72 0.23929 67 72 0.63036 9 Singlet-A 5.4576 227.18 0.0000 0.000 63 70 -0.23459 64 70 0.60382 64 71 -0.13675 65 71 0.11561 68 71 -0.15251 10 Singlet-A 5.4837 226.09 0.0005 0.000 64 70 0.13525 68 71 0.68191 PT18163.500S 2024-11-19T19:24:21.000 -19.18572 -19.10531 -14.38490 -14.31588 -10.32412 -10.29388 -10.24276 -10.23273 -10.23072 -10.21717 -10.20111 -10.19980 -10.19764 -10.19063 -10.18879 -10.17908 -10.17332 -10.16993 -1.12121 -1.06156 -0.98788 -0.93417 -0.87411 -0.81476 -0.80252 -0.78158 -0.77301 -0.72608 -0.71459 -0.68651 -0.66599 -0.64561 -0.61874 -0.61148 -0.60277 -0.58276 -0.55388 -0.53241 -0.51408 -0.50077 -0.48084 -0.47851 -0.46726 -0.46208 -0.45189 -0.44993 -0.44350 -0.43771 -0.42852 -0.41204 -0.40567 -0.39926 -0.39446 -0.38208 -0.37858 -0.37192 -0.36354 -0.36194 -0.35803 -0.35303 -0.34738 -0.33486 -0.29842 -0.29809 -0.28101 -0.27682 -0.27126 -0.26880 -0.22961 -0.06043 -0.03987 -0.03865 -0.00749 0.00383 0.01141 0.01170 0.01267 0.02026 0.02465 0.03068 0.03462 0.04280 0.04570 0.04936 0.05150 0.05450 0.06310 0.06669 0.06858 0.06944 0.07211 0.07531 0.07707 0.07915 0.09248 0.09759 0.09832 0.10547 0.10761 0.11055 0.11131 0.12100 0.12212 0.12348 0.12796 0.13258 0.13917 0.14104 0.14318 0.15080 0.15414 0.15604 0.16042 0.16203 0.16564 0.16731 0.17247 0.17401 0.17859 0.18542 0.18549 0.18829 0.19089 0.19247 0.20037 0.20351 0.20380 0.20658 0.20817 0.21353 0.21607 0.22196 0.22300 0.22611 0.22840 0.23217 0.23717 0.24005 0.24285 0.24797 0.24963 0.25153 0.25384 0.25755 0.26265 0.26633 0.26692 0.27073 0.27947 0.28157 0.28519 0.28560 0.29132 0.29619 0.29964 0.30392 0.30770 0.31161 0.31363 0.32090 0.32720 0.33032 0.33624 0.33845 0.34588 0.35186 0.35909 0.36324 0.36696 0.37069 0.38561 0.39596 0.40759 0.41495 0.41979 0.42309 0.43208 0.43713 0.44074 0.45234 0.45853 0.46754 0.47643 0.47848 0.48697 0.49284 0.50110 0.51264 0.51646 0.52530 0.53088 0.53598 0.54153 0.54850 0.55325 0.56579 0.57450 0.57834 0.58603 0.59658 0.60541 0.60873 0.61305 0.61558 0.62435 0.63179 0.63226 0.63929 0.64386 0.64780 0.65346 0.66340 0.67051 0.67176 0.67647 0.68249 0.68712 0.69948 0.70329 0.70510 0.71415 0.72076 0.72494 0.72811 0.73550 0.73629 0.74248 0.74513 0.75425 0.75921 0.76662 0.77481 0.79266 0.79879 0.80361 0.82341 0.83802 0.84658 0.86457 0.87699 0.88718 0.89069 0.90339 0.92459 0.92643 0.93846 0.94061 0.94724 0.95438 0.95722 0.96740 0.97870 0.98538 0.99228 1.00047 1.00482 1.01393 1.02353 1.04297 1.04717 1.05700 1.07337 1.08663 1.09448 1.10988 1.11360 1.12670 1.13588 1.15106 1.15643 1.16526 1.20516 1.20961 1.21427 1.22321 1.22993 1.24599 1.26509 1.27849 1.28934 1.29962 1.31202 1.32994 1.34142 1.37339 1.40549 1.43264 1.44234 1.44780 1.45538 1.46647 1.47851 1.49559 1.50868 1.50898 1.51376 1.52471 1.53163 1.53366 1.54073 1.54620 1.55797 1.56644 1.57024 1.57393 1.58171 1.58441 1.59474 1.60783 1.61085 1.61553 1.62082 1.62426 1.63621 1.64685 1.65573 1.66766 1.67781 1.68236 1.69244 1.70353 1.71393 1.72388 1.73440 1.73756 1.75214 1.75962 1.76469 1.76959 1.78073 1.79993 1.80698 1.81729 1.84777 1.85179 1.85946 1.86885 1.88197 1.89585 1.90029 1.90871 1.91863 1.92315 1.94050 1.95301 1.97202 1.97857 2.00161 2.02769 2.04107 2.04719 2.05831 2.08004 2.08571 2.09916 2.10426 2.11449 2.12734 2.13209 2.16245 2.17634 2.18795 2.20859 2.22266 2.24009 2.25357 2.26910 2.28176 2.29754 2.31114 2.32847 2.33602 2.34514 2.37353 2.37590 2.39159 2.40536 2.43578 2.45655 2.47182 2.48483 2.49681 2.50901 2.51094 2.52442 2.54302 2.54477 2.56526 2.58161 2.58682 2.58968 2.60273 2.60872 2.62388 2.62642 2.63196 2.64387 2.64924 2.65392 2.65780 2.68254 2.68817 2.69378 2.70524 2.70709 2.72605 2.74449 2.74825 2.75181 2.76472 2.77025 2.77483 2.78414 2.78898 2.80900 2.81893 2.84010 2.84696 2.85502 2.87660 2.89630 2.89948 2.90176 2.91502 2.92586 2.93837 2.94261 2.97132 2.97796 3.02815 3.06167 3.07006 3.07334 3.10497 3.15407 3.20105 3.20957 3.22184 3.24595 3.30972 3.32758 3.35661 3.36179 3.38372 3.38983 3.41132 3.48364 3.50400 3.56661 3.60536 3.62426 3.67525 3.71602 3.76217 3.76827 3.79188 3.80094 3.80404 3.80761 3.82332 3.83446 3.86517 3.91517 3.94727 3.95065 3.98115 4.02576 4.06352 4.11720 4.14110 4.15274 4.17520 4.29154 4.31896 4.32358 4.47319 4.82404 4.86794 4.93988 5.03469 5.08884 5.25230 5.33179 5.44785 5.79103 5.86329 12.15611 23.56390 23.84041 23.84860 23.88353 23.90236 23.91059 23.91482 23.92467 23.93835 23.97119 23.98244 24.02055 24.08303 24.15979 35.55606 35.73719 49.95813 50.07302 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 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.165307 -0.933639 -0.012130 1.186723 0.704064 -0.489638 -0.848774 0.145123 0.128611 0.228981 -0.302261 -0.302731 0.015349 -0.480337 0.173652 0.199787 0.164010 0.136226 0.157401 -0.598660 0.132886 0.146210 0.146091 -0.051759 0.065610 -0.131546 -0.009881 0.175637 0.173919 -0.377222 0.155192 0.152586 -0.444333 0.144609 0.146968 0.137971 -0.00000 -4.3413 -2.6458 0.2600 5.0906 -111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335 11.2723 -4.7101 -6.5622 1.2825 0.8636 0.6335 232.3522 -25.9480 4.1898 85.4282 -13.9054 0.4667 92.2438 6.7780 7.9842 -1.8837 -9218.6608 -2220.7742 -327.1712 230.7181 80.8313 59.2484 5.1973 50.2402 0.7907 -1860.9416 -1700.7360 -427.8018 -2.0885 18.8631 16.9254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-11-19T00:00:00.000 0 Electronic spectrum proquinazid CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3591664 RMSD=4.759e-10 PG=C01 [X(C14H17I1N2O2)] 0 -1.547600286 1.6757954636 0.0688210373 0 -1.2944095303 0.6266137056 -0.007049612 0 -0.5507940758 -2.0696240017 -0.1904742838 0 0.0409595842 0.2452126368 0.1937044841 0 -2.2353101424 -0.3431422071 -0.2919104306 0 -1.8680673742 -1.6958128071 -0.3852487742 0 0.4306449759 -1.1050184054 0.103487845 0 -2.6139679231 -2.4475400318 -0.6100324717 0 -0.2522775982 -3.1085815057 -0.2608622047 0 -4.2739225034 0.2103673108 -0.5965216164 0 1.0481735492 1.2687296288 0.4924252552 0 0.8288083051 2.4663330354 0.5617665216 0 2.3459469705 0.7568852816 0.7061645132 0 3.4314202612 1.7182320889 0.9861219597 0 4.123586184 1.252189353 1.6861287194 0 2.9638278881 2.5750582211 1.4691691062 0 4.1555399246 2.1556013069 -0.2890607062 0 4.5494379264 1.2691975344 -0.7956095488 0 3.4275339341 2.6190105941 -0.9614292835 0 5.2906146639 3.1344891234 0.0183535947 0 6.0382794116 2.6799039223 0.6763040436 0 4.9129640446 4.0344657199 0.5128986117 0 5.7988874506 3.4465033737 -0.8971478023 0 1.739293351 -1.5065623548 0.2888918076 0 2.6050928895 -0.5917276331 0.566552744 0 3.8965457001 -0.8830604269 0.7532827513 0 4.3097389616 -2.2646769063 0.5980918054 0 4.0340234075 -2.5988129912 -0.4057870563 0 3.7664207783 -2.8766072421 1.3211995205 0 5.8108742197 -2.3057640655 0.8197966039 0 6.0293282816 -1.9573417725 1.8346517605 0 6.1156801664 -3.3572079676 0.7765604474 0 6.5993375426 -1.4846585103 -0.2043979809 0 7.6745323472 -1.5631311638 -0.0263597999 0 6.324376117 -0.4289257797 -0.1524450499 0 6.4013988874 -1.8332387914 -1.2229193042 Gaussian 16 19-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5476,1.6758,.0688;-1.2944,.6266,-.007;-.5508,-2.0696,-.1905;.041,.2452,.1937;-2.2353,-.3431,-.2919;-1.8681,-1.6958,-.3852;.4306,-1.105,.1035;-2.614,-2.4475,-.61;-.2523,-3.1086,-.2609;-4.2739,.2104,-.5965;1.0482,1.2687,.4924;.8288,2.4663,.5618;2.3459,.7569,.7062;3.4314,1.7182,.9861;4.1236,1.2522,1.6861;2.9638,2.5751,1.4692;4.1555,2.1556,-.2891;4.5494,1.2692,-.7956;3.4275,2.619,-.9614;5.2906,3.1345,.0184;6.0383,2.6799,.6763;4.913,4.0345,.5129;5.7989,3.4465,-.8971;1.7393,-1.5066,.2889;2.6051,-.5917,.5666;3.8965,-.8831,.7533;4.3097,-2.2647,.5981;4.034,-2.5988,-.4058;3.7664,-2.8766,1.3212;5.8109,-2.3058,.8198;6.0293,-1.9573,1.8347;6.1157,-3.3572,.7766;6.5993,-1.4847,-.2044;7.6745,-1.5631,-.0264;6.3244,-.4289,-.1524;6.4014,-1.8332,-1.2229; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 proquinazid CONF17 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 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(3df,2p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0365886602 0.000000 1.081963 0.000000 3.884459 2.802910 0.000000 2.141421 1.403203 2.419966 0.000000 2.163142 1.380893 2.414254 2.400706 0.000000 3.417107 2.421938 1.383069 2.783370 1.404741 0.000000 3.412855 2.446749 1.407160 1.408232 2.800734 2.423217 0.000000 4.312758 3.399300 2.139050 3.865948 2.161729 1.082584 3.403108 0.000000 4.967576 3.886148 1.083282 3.397139 3.403092 2.149922 2.147883 2.477191 0.000000 3.165911 3.065654 4.384623 4.386785 2.134268 3.076735 4.934897 3.133704 5.225104 0.000000 2.661425 2.479815 3.763994 1.466731 3.740933 4.250092 2.483404 5.332669 4.628117 5.534496 0.000000 2.552501 2.866387 4.800424 2.385278 4.243906 5.049102 3.622583 6.113262 5.738043 5.698147 1.219501 0.000000 4.050964 3.711851 4.145386 2.416069 4.816029 4.996482 2.738300 6.049915 4.756863 6.768925 1.411342 2.290147 0.000000 5.062992 4.950908 5.620522 3.780600 6.163965 6.451428 4.213602 7.513194 6.198607 8.009415 2.475006 2.741044 1.476759 0.000000 5.912485 5.710768 6.033731 4.461970 6.847867 6.991512 4.658218 8.022156 6.477290 8.764362 3.298994 3.686990 2.089416 1.089174 0.000000 4.808600 4.910015 6.056406 3.949449 6.216778 6.710173 4.671730 7.788541 6.755746 7.889479 2.516000 2.322393 2.066327 1.089095 1.772595 0.000000 5.734466 5.667388 6.325490 4.562063 6.861974 7.150279 4.965942 8.192568 6.865950 8.656460 3.324603 3.447841 2.494295 1.530272 2.172222 2.165062 0.000000 6.171421 5.931719 6.125870 4.727966 6.991864 7.081247 4.838361 8.072358 6.519768 8.888895 3.730668 4.137474 2.715357 2.150852 2.518067 3.057557 1.094285 0.000000 5.167498 5.213179 6.197157 4.293965 6.425761 6.855150 4.897324 7.892602 6.843765 8.077571 3.098114 3.016092 2.723639 2.145780 3.059780 2.474826 1.093993 1.762997 0.000000 6.992247 7.046462 7.826139 5.994793 8.296368 8.645313 6.449804 9.697234 8.353296 10.020426 4.658767 4.544166 3.846707 2.529617 2.772450 2.798529 1.530072 2.165916 2.167202 0.000000 7.676121 7.645345 8.168550 6.490645 8.861633 9.098577 6.789648 10.139365 8.599765 10.679897 5.189064 5.215105 4.163197 2.795803 2.593099 3.176772 2.179801 2.524534 3.082510 1.094783 0.000000 6.891982 7.100372 8.222366 6.180352 8.420748 8.923292 6.831771 9.996603 8.848816 10.012663 4.752507 4.375129 4.167669 2.789955 3.121001 2.616000 2.178752 3.080755 2.526590 1.094145 1.768580 0.000000 7.618358 7.684980 8.440705 6.677721 8.903710 9.245953 7.108843 10.276104 8.943746 10.584160 5.407670 5.271703 4.661272 3.484039 3.780868 3.794263 2.176417 2.512388 2.512408 1.092628 1.766560 1.766010 0.000000 4.580339 3.720400 2.406518 2.441744 4.181908 3.674688 1.381366 4.543610 2.614393 6.315898 2.867284 4.085014 2.380198 3.707927 3.904848 4.421783 4.425350 4.096083 4.629666 5.850165 6.013141 6.389472 6.513053 0.000000 4.757548 4.125469 3.566075 2.722915 4.922221 4.704688 2.281692 5.662772 3.896631 7.022603 2.427096 3.536516 1.380364 2.488929 2.638049 3.312392 3.268605 3.016456 3.649655 4.625715 4.743668 5.170185 5.352574 1.289817 0.000000 6.054334 5.459234 4.698664 4.056066 6.243685 5.931912 3.533266 6.833229 4.816032 8.353090 3.579312 4.546001 2.257432 2.652787 2.341162 3.652539 3.222890 2.730852 3.927431 4.315583 4.157844 5.027221 5.008787 2.293066 1.337009 0.000000 7.079257 6.335001 4.927947 4.968456 6.879104 6.281390 4.078825 7.030698 4.718259 9.012890 4.809775 5.873726 3.605273 4.097020 3.686031 5.098361 4.511062 3.806327 5.201999 5.518080 5.238592 6.328533 6.088586 2.697690 2.388634 1.450406 0.000000 7.046421 6.241359 4.620276 4.938869 6.663750 5.970805 3.933843 6.652848 4.318940 8.772106 4.967894 6.071678 3.917493 4.575743 4.383418 5.606222 4.757399 3.921622 5.282258 5.884698 5.749158 6.754029 6.316805 2.634649 2.648713 2.075126 1.093361 0.000000 7.108561 6.296730 4.644860 4.989596 6.711285 6.004473 3.968469 6.680054 4.325121 8.823502 5.025888 6.144373 3.949466 4.619205 4.160253 5.512414 5.297875 4.720349 5.960458 6.336707 6.037553 7.052010 7.002408 2.655547 2.671862 2.076943 1.092034 1.769538 0.000000 8.400234 7.730949 6.445714 6.339668 8.356366 7.796815 5.558935 8.546489 6.210809 10.489995 5.963849 6.903656 4.625846 4.677821 4.031936 5.687687 4.886049 4.120814 5.753823 5.523526 4.992914 6.410846 6.003051 4.183103 3.644048 2.386035 1.517975 2.178332 2.181068 0.000000 8.586483 7.981593 6.885619 6.588210 8.685169 8.207631 5.921878 8.995740 6.721243 10.805857 6.084489 6.945109 4.712516 4.580281 3.735639 5.483933 4.993750 4.418021 5.960739 5.456315 4.779738 6.236590 6.059486 4.582246 3.898508 2.621488 2.140216 3.067946 2.495883 1.095012 0.000000 9.195536 8.449515 6.858200 7.086564 8.942330 8.237127 6.151830 8.885769 6.456698 11.070537 6.867289 7.868340 5.580467 5.745368 5.103165 6.753196 5.947164 5.131127 6.779523 6.587696 6.038440 7.493523 7.013711 4.776554 4.473948 3.323628 2.118230 2.511255 2.458989 1.095587 1.756883 0.000000 8.742752 8.173595 7.174034 6.794355 8.908519 8.471968 6.188028 9.272361 7.041658 11.011569 6.235554 7.035364 4.893360 4.659565 4.146537 5.700794 4.385294 3.483582 5.241520 4.806131 4.293484 5.815419 5.043509 4.885063 4.164815 2.929873 2.548466 2.804057 3.505765 1.531295 2.169346 2.168558 0.000000 9.774837 9.232403 8.242540 7.847928 9.988186 9.550268 7.259520 10.342925 8.079463 12.092806 7.224763 7.965326 5.857721 5.458614 4.844364 6.446081 5.126528 4.287196 6.033379 5.268083 4.601566 6.264994 5.419664 5.943875 5.195612 3.917081 3.493414 3.803933 4.337565 2.177316 2.515047 2.508667 1.092657 0.000000 8.151492 7.692932 7.068331 6.328950 8.561252 8.293089 5.937901 9.174867 7.102442 10.626845 5.579983 6.252510 4.239252 3.778335 3.324151 4.790286 3.376728 2.539230 4.282063 3.714264 3.230093 4.728280 3.981165 4.730651 3.791639 2.630768 2.827022 3.165171 3.834828 2.175192 2.524215 3.079195 1.092188 1.767835 0.000000 8.784560 8.170354 7.032411 6.839735 8.813621 8.312921 6.159510 9.057032 6.842767 10.887203 6.420408 7.261211 5.184284 5.129677 4.813612 6.204621 4.671918 3.638333 5.360483 5.239553 4.909925 6.297496 5.323986 4.911977 4.376700 3.329039 2.806646 2.618831 3.808447 2.178230 3.082625 2.530225 1.094565 1.767931 1.767468 0.000000 C14H17IN2O2 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 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9698,1.6263,-.2505;1.704,.5823,-.1507;.9273,-2.0988,.1038;.3473,.2293,-.2119;2.649,-.4078,.0326;2.2652,-1.753,.161;-.059,-1.113,-.0843;3.0146,-2.5209,.3053;.6161,-3.1317,.2029;4.7193,.1023,.1241;-.6639,1.2746,-.4019;-.428,2.4677,-.4914;-1.9873,.7905,-.4802;-3.0757,1.7751,-.6436;-3.8467,1.3263,-1.2685;-2.6432,2.6241,-1.171;-3.6537,2.222,.701;-4.0112,1.3418,1.2441;-2.8501,2.6675,1.2948;-4.7939,3.2253,.5156;-5.6154,2.789,-.0617;-4.4511,4.1194,-.0138;-5.1974,3.5439,1.4797;-1.388,-1.4867,-.133;-2.2587,-.5531,-.3171;-3.5684,-.817,-.3687;-3.9919,-2.1905,-.1741;-3.6202,-2.5344,.7949;-3.5398,-2.8104,-.9511;-5.5085,-2.1997,-.2381;-5.8242,-1.8426,-1.224;-5.8291,-3.2448,-.1655;-6.1687,-1.3668,.8643;-7.258,-1.4224,.7992;-5.8786,-.3168,.7861;-5.873,-1.7236,1.856; 0.6258094 0.0957152 0.0845823 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 964 964 964 964 964 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -815.363624790379 -815.417299612632 -0.053674822253 -815.417152190975 0.000147421657 -815.417613468849 -0.000461277874 -815.417651663398 -0.000038194549 -815.417656658536 -0.000004995138 -815.417657122378 -0.000000463842 -815.417657185983 -0.000000063605 -815.417657195967 -0.000000009984 -815.417657196735 -0.000000000768 -815.417657196829 -0.000000000094 -815.417657196874 -0.000000000045 -815.417657196746 0.000000000129 -815.417657196983 -0.000000000237 -815.417657197 14 8.034293398062e+02 -4.690747805205e+03 1.673070399239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244814764 LenY= 4243870952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.64337 2.64816 2.68415 2.68824 2.69467 2.71375 2.72429 2.73460 2.74456 2.75866 2.76248 2.76609 2.77735 2.79018 2.80287 2.82059 2.82665 2.83468 2.83850 2.85262 2.85910 2.86805 2.87340 2.88419 2.89131 2.89796 2.90713 2.91320 2.91831 2.92171 2.93510 2.93898 2.94627 2.94738 2.95541 2.96333 2.97020 2.98109 2.98767 3.00795 3.00956 3.03787 3.04050 3.05530 3.05840 3.06909 3.07605 3.09185 3.09665 3.11130 3.11990 3.12832 3.14297 3.15325 3.15769 3.16368 3.16811 3.18459 3.19239 3.19594 3.20740 3.20963 3.21570 3.22769 3.23397 3.24186 3.24353 3.26114 3.26815 3.27194 3.28624 3.28930 3.29615 3.30312 3.31421 3.32408 3.33308 3.33982 3.34979 3.36238 3.36314 3.37145 3.38239 3.38740 3.40141 3.41441 3.42555 3.42655 3.45470 3.47312 3.47572 3.49339 3.49797 3.50593 3.52082 3.53309 3.54035 3.55963 3.57940 3.58988 3.59620 3.60211 3.61048 3.61562 3.62410 3.63809 3.65817 3.66576 3.66965 3.68001 3.69640 3.71278 3.73370 3.73713 3.74240 3.76391 3.78167 3.79273 3.79888 3.80294 3.81739 3.83072 3.84830 3.86510 3.87168 3.87978 3.88525 3.89696 3.91463 3.91907 3.92332 3.96555 3.97988 3.98887 4.00431 4.02629 4.05369 4.06942 4.07832 4.09043 4.10351 4.12084 4.12818 4.14242 4.15441 4.17811 4.18439 4.19107 4.20285 4.22195 4.24153 4.25051 4.26413 4.27264 4.28819 4.29545 4.29785 4.30884 4.31175 4.31555 4.32403 4.32894 4.33409 4.33632 4.34863 4.36646 4.37486 4.37887 4.38771 4.39208 4.39775 4.40094 4.42430 4.43845 4.45444 4.47042 4.47739 4.48290 4.48874 4.50571 4.52274 4.52781 4.53477 4.55473 4.55775 4.56109 4.56829 4.58842 4.60742 4.61410 4.62199 4.63348 4.63735 4.65311 4.65779 4.67877 4.68471 4.68684 4.70756 4.72959 4.73560 4.75280 4.77120 4.79121 4.80306 4.83072 4.83789 4.85281 4.88676 4.89837 4.91223 4.94473 4.98268 5.01261 5.02205 5.05006 5.12466 5.14895 5.18793 5.19810 5.25471 5.28906 5.29669 5.32276 5.34662 5.37646 5.38686 5.41001 5.41370 5.47809 5.48163 5.51603 5.55037 5.57089 5.59184 5.61250 5.61786 5.66600 5.67976 5.73574 5.74567 5.76010 5.77574 5.79215 5.79509 5.79923 5.81039 5.81584 5.85482 5.90118 5.90767 5.93271 5.98368 6.00564 6.04279 6.06159 6.10098 6.16463 6.32593 6.41195 6.51679 6.55306 6.75875 6.84305 7.00552 7.04186 7.04585 7.09828 7.11248 7.14678 7.16245 7.17369 7.18594 7.19041 7.19250 7.23325 7.24440 7.28912 7.29884 7.30491 7.31867 7.32980 7.33428 7.34691 7.35598 7.36935 7.39315 7.40914 7.41795 7.43559 7.44453 7.45247 7.48185 7.50205 7.52007 7.55939 7.59630 7.60653 7.64026 7.67519 7.68369 7.70072 7.71153 7.74496 7.74844 7.78782 7.84363 7.89143 7.91603 7.92144 7.92655 7.94777 8.00239 8.01925 8.02920 8.04484 8.07096 8.08968 8.13956 8.15477 8.17308 8.23339 8.25099 8.29733 8.31902 8.35108 8.36014 8.39370 8.40196 8.44810 8.49576 8.52224 8.53903 8.62372 8.75603 9.37576 10.40798 10.55101 10.57804 10.59498 10.74111 10.90506 11.16870 11.20469 11.47203 11.65961 12.74979 14.42322 14.44792 14.49540 14.55270 14.57027 14.68972 14.87206 15.03965 15.10320 15.15574 24.04137 24.22725 24.24236 24.39590 24.43289 24.52283 24.52560 24.91044 24.98717 25.15651 25.22016 25.36708 25.41984 25.76971 36.13302 36.41488 50.30884 50.48473 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 H C C C C C C H H I C O N C H H C H H C H H H N C O C H H C H H C H H H 0.155675 -0.771286 -0.072925 0.859545 -0.395421 0.074326 0.229057 0.127440 0.136174 0.361431 0.537079 -0.842229 -0.703681 -0.236749 0.181324 0.188167 0.026500 0.151846 0.153019 -0.599466 0.154007 0.155612 0.142031 -1.041958 1.161956 -0.507641 0.109042 0.174709 0.161270 -0.256129 0.147876 0.136690 -0.597665 0.144649 0.196967 0.158757 -0.00000 -4.3933 -2.5699 0.2493 5.0958 -111.3356 -127.8466 -129.3077 1.3678 0.8697 0.6736 11.4944 -5.0166 -6.4778 1.3678 0.8697 0.6736 233.0165 -24.4917 3.9760 85.3099 -13.2975 0.3504 92.3535 6.7085 7.8945 -1.7719 -9182.4774 -2219.5197 -325.7934 233.4681 81.4561 58.9550 5.2511 50.8242 0.5057 -1861.7724 -1696.2381 -427.0736 -1.8759 18.4459 17.0657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-11-19T00:00:00.000 0 Single Point proquinazid CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.4176572 RMSD=2.201e-09 Dipole=1.7080685,-1.0467934,0.0783057 Quadrupole=8.2217992,-3.6797805,-4.5420187,-1.2136349,2.0003872,-0.6419935 PG=C01 [X(C14H17I1N2O2)] 0 -1.547600286 1.6757954636 0.0688210373 0 -1.2944095303 0.6266137056 -0.007049612 0 -0.5507940758 -2.0696240017 -0.1904742838 0 0.0409595842 0.2452126368 0.1937044841 0 -2.2353101424 -0.3431422071 -0.2919104306 0 -1.8680673742 -1.6958128071 -0.3852487742 0 0.4306449759 -1.1050184054 0.103487845 0 -2.6139679231 -2.4475400318 -0.6100324717 0 -0.2522775982 -3.1085815057 -0.2608622047 0 -4.2739225034 0.2103673108 -0.5965216164 0 1.0481735492 1.2687296288 0.4924252552 0 0.8288083051 2.4663330354 0.5617665216 0 2.3459469705 0.7568852816 0.7061645132 0 3.4314202612 1.7182320889 0.9861219597 0 4.123586184 1.252189353 1.6861287194 0 2.9638278881 2.5750582211 1.4691691062 0 4.1555399246 2.1556013069 -0.2890607062 0 4.5494379264 1.2691975344 -0.7956095488 0 3.4275339341 2.6190105941 -0.9614292835 0 5.2906146639 3.1344891234 0.0183535947 0 6.0382794116 2.6799039223 0.6763040436 0 4.9129640446 4.0344657199 0.5128986117 0 5.7988874506 3.4465033737 -0.8971478023 0 1.739293351 -1.5065623548 0.2888918076 0 2.6050928895 -0.5917276331 0.566552744 0 3.8965457001 -0.8830604269 0.7532827513 0 4.3097389616 -2.2646769063 0.5980918054 0 4.0340234075 -2.5988129912 -0.4057870563 0 3.7664207783 -2.8766072421 1.3211995205 0 5.8108742197 -2.3057640655 0.8197966039 0 6.0293282816 -1.9573417725 1.8346517605 0 6.1156801664 -3.3572079676 0.7765604474 0 6.5993375426 -1.4846585103 -0.2043979809 0 7.6745323472 -1.5631311638 -0.0263597999 0 6.324376117 -0.4289257797 -0.1524450499 0 6.4013988874 -1.8332387914 -1.2229193042