Gaussian 16 GINC-HAMILTON13 APULGAR Optimization proquinazid CONF25 octanol EM64L-G16RevC.01 11-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 scrf=(smd,Solvent=n-Octanol) 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:-1.5019,1.6581,-.4126;-1.2481,.6232,-.2253;-.5539,-2.0349,.2629;.0921,.2614,-.0641;-2.2184,-.3484,-.1451;-1.8745,-1.682,.1035;.4562,-1.0669,.1775;-2.6406,-2.4429,.1706;-.2839,-3.0653,.4543;-4.2386,.1674,-.397;1.1336,1.2778,-.135;.9157,2.4652,-.2938;2.4285,.7964,-.0116;3.5319,1.7615,-.0696;3.2014,2.5878,-.695;4.3749,1.302,-.581;3.9384,2.2736,1.3044;3.0694,2.7125,1.8002;4.2725,1.4425,1.9295;5.0451,3.31,1.1903;5.3505,3.6651,2.1748;4.7204,4.1778,.6136;5.9295,2.898,.7007;1.761,-1.4416,.3333;2.6614,-.5329,.2338;3.9389,-.8104,.3672;4.332,-2.1583,.6668;3.9136,-2.8395,-.0769;3.9348,-2.4375,1.6448;5.8427,-2.2074,.6574;6.2386,-1.5127,1.4034;6.1219,-3.2084,.995;6.463,-1.9354,-.7057;6.2541,-.9252,-1.0603;6.0909,-2.6351,-1.4568;7.5471,-2.045,-.6648; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6545155/Gau-1201380.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6545155/" chk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF25 octanol 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 1.0818 1.3976 1.3755 1.3762 1.4017 1.0822 1.3983 1.457 1.3994 2.1002 1.0819 1.3665 1.2176 1.387 1.467 1.3717 1.0877 1.0878 1.5216 1.0925 1.0923 1.5205 1.0902 1.0914 1.0916 1.2831 1.314 1.4356 1.0918 1.0919 1.5116 1.0936 1.0927 1.5221 1.0908 1.092 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 119.5126 121.3564 119.1308 120.4893 120.2722 119.2385 121.0365 119.9497 119.0115 120.6793 119.8671 119.4536 120.0478 119.4678 120.4843 118.6141 119.4643 121.9215 123.9687 114.8891 121.1418 118.0551 120.7212 121.1208 107.0933 108.8814 112.7469 106.6192 110.1665 111.0729 109.4156 110.0246 110.865 106.813 109.824 109.812 110.9859 111.41 111.4732 107.5481 107.5245 107.7054 117.8483 125.5185 112.8252 121.6561 119.0535 109.7982 109.1116 107.629 108.1265 111.0086 111.1507 109.6904 106.447 114.0205 106.1841 110.4782 109.6551 112.2497 111.2619 110.7062 107.7293 107.2037 107.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.92 0.6453 -0.0725 -179.5073 -179.7249 0.2699 0.4306 -179.5746 -0.0351 179.8726 -179.9417 -0.0341 0.3826 -179.7167 -179.7098 0.1909 -0.3305 179.7713 179.1094 -0.7888 2.1245 -177.6574 -177.3216 2.8965 -0.381 179.7123 179.6242 -0.2825 179.2058 -0.8968 -179.8448 -3.4927 0.3665 176.7186 -29.1391 -144.0632 92.1952 154.5241 39.5999 -84.1416 2.0431 -177.8065 178.2825 -1.5671 -56.4701 60.5872 -177.7461 63.1018 -179.8409 -58.1742 -178.991 -61.9337 59.733 -178.977 61.2038 -59.1455 59.9877 -59.8314 179.8192 -57.1858 -177.0049 62.6457 0.3252 -179.8377 178.1912 -1.665 54.7691 -63.5698 175.7132 59.3814 173.8572 -65.1106 179.563 -65.9612 55.071 -60.0446 54.4312 175.4633 63.7729 -57.0402 -176.4735 -60.2966 178.8903 59.457 -176.9966 62.1903 -57.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00423 0.00484 0.00487 0.00642 0.00807 0.01455 0.01713 0.01799 0.01893 0.02101 0.02176 0.02193 0.02247 0.02260 0.02273 0.02296 0.02328 0.02517 0.03589 0.03766 0.03946 0.04338 0.04746 0.04809 0.04952 0.05178 0.05497 0.05564 0.05568 0.05580 0.05612 0.05627 0.08119 0.08612 0.09541 0.11206 0.12049 0.12385 0.12873 0.13529 0.14553 0.15742 0.15977 0.16000 0.16000 0.16000 0.16003 0.16005 0.16043 0.16138 0.21656 0.21933 0.22040 0.22090 0.22413 0.23404 0.24495 0.24565 0.24968 0.24980 0.25012 0.25145 0.25822 0.26578 0.30043 0.30177 0.30611 0.30743 0.33986 0.34425 0.34504 0.34510 0.34539 0.34564 0.34606 0.34633 0.34683 0.34692 0.34754 0.34785 0.34913 0.35176 0.35635 0.35734 0.35772 0.35873 0.36121 0.37630 0.38777 0.41000 0.42843 0.44973 0.46417 0.48115 0.48947 0.49911 0.51677 0.57242 0.67768 0.71578 0.95601 -4.80278439e-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 2.04469 2.65474 2.60894 2.61285 2.66075 2.04825 2.66247 2.76299 2.65587 4.03559 2.04623 2.60673 2.32509 2.64313 2.79811 2.61362 2.05725 2.05684 2.88918 2.06844 2.06795 2.88904 2.06652 2.06905 2.06941 2.44325 2.51289 2.75456 2.06506 2.06323 2.86439 2.06988 2.07036 2.89062 2.06607 2.06950 2.06670 2.07691 2.12601 2.08026 2.10439 2.10264 2.07616 2.10916 2.09497 2.07906 2.10894 2.09239 2.08186 2.09360 2.09035 2.09924 2.07001 2.08258 2.13058 2.16929 2.00516 2.10872 2.06709 2.10683 2.10745 1.86035 1.88321 1.95925 1.88907 1.93019 1.93852 1.89965 1.90389 1.94099 1.87266 1.92366 1.92150 1.93583 1.94093 1.94008 1.88100 1.88106 1.88242 2.05069 2.19236 1.96255 2.12828 2.06930 1.89304 1.89246 1.86883 1.90063 1.95306 1.95381 1.90182 1.86264 1.98244 1.86331 1.92761 1.92123 1.94259 1.93700 1.93499 1.88303 1.88107 1.88274 3.13959 -0.00039 -0.00488 3.13833 -3.14101 0.00115 0.00354 -3.13748 -0.00196 3.13974 3.13983 -0.00166 0.00064 3.13662 -3.14115 -0.00517 0.00280 -3.13302 -3.14039 0.00698 0.02564 -3.10949 -3.11437 0.03369 -0.00017 3.14132 3.14086 -0.00084 3.12798 -0.01943 -3.14035 -0.06297 0.00746 3.08484 -0.51538 -2.54105 1.60046 2.69045 0.66477 -1.47690 0.05625 -3.08429 3.13213 -0.00840 -1.02154 1.01655 3.13916 1.05370 3.09179 -1.06878 -3.13165 -1.09356 1.02905 3.13864 1.04563 -1.05202 1.03021 -1.06280 3.12274 -1.03223 -3.12524 1.06029 -0.01182 3.12862 -3.13594 0.00666 1.02511 -1.03631 3.13571 1.04762 3.05366 -1.10919 3.11972 -1.15743 0.96291 -1.02421 0.98183 3.10217 1.08556 -1.01192 -3.10397 -1.05712 3.12858 1.03653 -3.11033 1.07538 -1.01667 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00004 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00010 0.00005 0.00010 0.00005 0.00010 0.00006 0.00006 0.00015 0.00011 0.00011 -0.00003 -0.00013 -0.00009 -0.00018 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00015 0.00013 0.00013 0.00017 0.00016 0.00016 0.00014 0.00013 0.00013 -0.00003 0.00007 -0.00030 -0.00039 0.00049 0.00048 0.00049 0.00005 0.00009 0.00007 0.00008 0.00011 0.00010 0.00003 0.00006 0.00005 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00001 0.00002 0.00002 2.04468 2.65474 2.60894 2.61286 2.66073 2.04825 2.66247 2.76296 2.65586 4.03560 2.04622 2.60675 2.32509 2.64314 2.79812 2.61363 2.05725 2.05683 2.88920 2.06843 2.06795 2.88904 2.06652 2.06904 2.06941 2.44324 2.51291 2.75452 2.06506 2.06322 2.86443 2.06988 2.07035 2.89063 2.06607 2.06949 2.06669 2.07691 2.12602 2.08026 2.10439 2.10264 2.07616 2.10915 2.09497 2.07906 2.10896 2.09237 2.08185 2.09358 2.09036 2.09925 2.07002 2.08258 2.13058 2.16930 2.00517 2.10869 2.06708 2.10682 2.10747 1.86033 1.88322 1.95922 1.88910 1.93018 1.93853 1.89963 1.90389 1.94099 1.87268 1.92366 1.92151 1.93582 1.94092 1.94007 1.88101 1.88106 1.88242 2.05068 2.19237 1.96256 2.12826 2.06931 1.89306 1.89248 1.86885 1.90062 1.95303 1.95379 1.90182 1.86264 1.98242 1.86335 1.92760 1.92123 1.94258 1.93699 1.93499 1.88304 1.88109 1.88275 3.13959 -0.00036 -0.00487 3.13836 -3.14100 0.00117 0.00355 -3.13747 -0.00195 3.13974 3.13984 -0.00166 0.00065 3.13664 -3.14114 -0.00515 0.00278 -3.13304 -3.14043 0.00693 0.02560 -3.10952 -3.11438 0.03368 -0.00017 3.14132 3.14085 -0.00084 3.12804 -0.01936 -3.14025 -0.06292 0.00757 3.08489 -0.51528 -2.54099 1.60052 2.69060 0.66489 -1.47679 0.05621 -3.08442 3.13205 -0.00858 -1.02152 1.01657 3.13919 1.05367 3.09177 -1.06880 -3.13164 -1.09354 1.02907 3.13878 1.04576 -1.05189 1.03038 -1.06264 3.12290 -1.03209 -3.12511 1.06042 -0.01185 3.12870 -3.13624 0.00627 1.02561 -1.03583 3.13619 1.04767 3.05374 -1.10912 3.11980 -1.15732 0.96301 -1.02418 0.98189 3.10222 1.08559 -1.01188 -3.10394 -1.05707 3.12864 1.03659 -3.11031 1.07540 -1.01665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000939 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.977266e-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 1.4048 1.3806 1.3827 1.408 1.0839 1.4089 1.4621 1.4054 2.1355 1.0828 1.3794 1.2304 1.3987 1.4807 1.3831 1.0887 1.0884 1.5289 1.0946 1.0943 1.5288 1.0936 1.0949 1.0951 1.2929 1.3298 1.4577 1.0928 1.0918 1.5158 1.0953 1.0956 1.5296 1.0933 1.0951 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 118.9983 121.8112 119.1904 120.5727 120.4723 118.955 120.8458 120.0328 119.1213 120.8334 119.8849 119.2817 119.9543 119.7683 120.2774 118.6029 119.3233 122.073 124.2912 114.8872 120.8205 118.4354 120.7126 120.7481 106.59 107.8999 112.2567 108.2359 110.5918 111.0688 108.8422 109.0851 111.2106 107.2953 110.2177 110.0941 110.9148 111.2068 111.1583 107.7731 107.7767 107.8544 117.4959 125.6129 112.4455 121.9415 118.5623 108.463 108.4298 107.0762 108.8981 111.9021 111.9451 108.9665 106.7216 113.5854 106.76 110.4436 110.0781 111.3024 110.9821 110.8666 107.8898 107.7776 107.8732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.8855 -0.0223 -0.2794 179.8128 -179.9667 0.066 0.2031 -179.7643 -0.1122 179.8937 179.8991 -0.095 0.0367 179.7151 -179.9744 -0.296 0.1602 -179.5089 -179.9312 0.3997 1.4692 -178.1606 -178.4402 1.93 -0.0095 179.9846 179.9581 -0.0479 179.22 -1.1132 -179.9287 -3.6078 0.4275 176.7484 -29.5288 -145.5917 91.6996 154.1517 38.0888 -84.6199 3.2227 -176.7168 179.4581 -0.4814 -58.53 58.2439 179.8607 60.3725 177.1464 -61.2368 -179.4304 -62.6565 58.9603 179.8307 59.9102 -60.2765 59.0268 -60.8937 178.9196 -59.1426 -179.0631 60.7502 -0.6773 179.2568 -179.6761 0.3818 58.7347 -59.3762 179.6629 60.0241 174.9617 -63.5521 178.7468 -66.3157 55.1705 -58.6826 56.2549 177.7411 62.1981 -57.9787 -177.8445 -60.5688 179.2544 59.3886 -178.2085 61.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0358256034 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 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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1.769334 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 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0.6052574 0.0956364 0.0842460 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 -2.04691191e+00 -1.44094223e+00 -3.50205510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.000927504 0.000387925 0.000066243 -0.001799597 0.004111747 -0.000758988 0.000100580 -0.004538762 0.000748851 0.000005206 0.004301788 -0.000432500 0.001700739 -0.000542793 0.000301129 -0.002919284 -0.004218910 0.000394435 -0.003452871 -0.002356084 0.000072203 -0.000925284 -0.000220095 -0.000074517 0.000807742 -0.001018809 0.000197834 -0.009970717 0.002382976 -0.001158603 -0.004087620 -0.011627781 0.001109451 -0.003139342 0.019770500 -0.002689895 0.002950624 0.002963793 -0.001672113 0.005310915 0.003771028 -0.003685360 -0.001794876 0.000572349 0.000165562 0.000403725 -0.002371724 0.000793825 -0.000051621 0.000261681 0.003069101 -0.001911398 0.000350043 -0.000164091 0.000080478 -0.002179377 -0.000254181 0.002304762 0.002239559 0.000688321 0.000604845 0.000780736 0.002168124 -0.000900659 0.001671710 -0.001425879 0.001814023 -0.001224702 -0.001127940 0.000110615 -0.011644089 0.002135329 -0.002776759 0.001056274 -0.000036140 0.012780733 0.005729369 -0.000551531 0.003007772 -0.009786952 0.002713714 -0.001093849 0.000823804 -0.001354181 -0.001289966 0.000983018 0.000719988 0.001735129 -0.000749894 0.002032959 -0.000495949 0.001528939 0.000779440 0.000461528 -0.002034643 0.000522656 0.001747421 0.000740816 -0.002488271 -0.001491255 0.001859162 0.000217101 -0.001201221 -0.001457452 -0.001256635 0.002447924 -0.000315153 0.000234560 0.019770500 0.003624060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -815.376340733227 -815.376341543730 -0.000000810503 -815.376341548929 -0.000000005199 -815.376341550328 -0.000000001399 -815.376341550698 -0.000000000370 -815.376341550831 -0.000000000133 -815.376341550799 0.000000000033 -815.376341551 7 8.036297089094e+02 -4.683433608814e+03 1.669268692053e+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) PT65005.800S 2024-11-11T16:02:08.000 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 0.177695 -0.860951 -0.065360 1.150022 0.546875 -0.480688 -0.832008 0.176411 0.158486 0.263888 -0.176981 -0.419396 0.022507 -0.483798 0.198520 0.199663 0.155063 0.158496 0.152136 -0.630173 0.152130 0.150493 0.144344 -0.139395 0.109235 -0.105161 -0.015443 0.187578 0.191557 -0.404398 0.165173 0.166543 -0.457302 0.146661 0.146294 0.151285 -0.00000 -19.17738 -19.10897 -14.38322 -14.31355 -10.32083 -10.29679 -10.23041 -10.22707 -10.22632 -10.20681 -10.19793 -10.19551 -10.19505 -10.18552 -10.16929 -10.16638 -10.15525 -10.15497 -1.11417 -1.06118 -0.98435 -0.93080 -0.87058 -0.80115 -0.79416 -0.77501 -0.76829 -0.71458 -0.70607 -0.68145 -0.65791 -0.63940 -0.61400 -0.59950 -0.58991 -0.57797 -0.54539 -0.52617 -0.50429 -0.49674 -0.47312 -0.46756 -0.46283 -0.45397 -0.44646 -0.44313 -0.43357 -0.43028 -0.41814 -0.40554 -0.39284 -0.39086 -0.38771 -0.37529 -0.36621 -0.35713 -0.35039 -0.34986 -0.34533 -0.34017 -0.33534 -0.32699 -0.29698 -0.29337 -0.28556 -0.27565 -0.26960 -0.26624 -0.22785 -0.06000 -0.03656 -0.03210 0.00487 0.01271 0.01589 0.01876 0.02228 0.03025 0.03473 0.03846 0.04454 0.04941 0.05398 0.05605 0.05895 0.06004 0.06981 0.07459 0.07612 0.08003 0.08203 0.08448 0.08620 0.08802 0.09707 0.10123 0.10583 0.10843 0.11800 0.12025 0.12085 0.12607 0.12896 0.13292 0.13922 0.14236 0.14267 0.15006 0.15255 0.15533 0.15747 0.16244 0.16650 0.16932 0.17248 0.17317 0.18041 0.18342 0.18483 0.18695 0.18821 0.19630 0.20010 0.20304 0.20743 0.20940 0.21282 0.21338 0.21709 0.21962 0.22355 0.22840 0.23311 0.23872 0.24015 0.24295 0.24428 0.24791 0.25166 0.25417 0.25529 0.26109 0.26211 0.26601 0.27018 0.27374 0.27704 0.28138 0.28593 0.28873 0.29275 0.29445 0.29650 0.30298 0.30547 0.30882 0.31073 0.31582 0.32084 0.32582 0.32943 0.33682 0.33965 0.34289 0.34950 0.35742 0.36294 0.36642 0.37389 0.37825 0.39522 0.40266 0.41388 0.42432 0.42766 0.43027 0.43765 0.44404 0.45113 0.45863 0.46458 0.47339 0.47741 0.48383 0.49363 0.50436 0.51683 0.51831 0.52432 0.53118 0.53525 0.54542 0.54926 0.55651 0.57197 0.57623 0.58197 0.58741 0.59183 0.60007 0.61008 0.61454 0.61549 0.62701 0.62900 0.63625 0.63970 0.64609 0.65180 0.65784 0.66282 0.66453 0.67865 0.68588 0.69238 0.69409 0.69878 0.70372 0.71025 0.71189 0.71600 0.72493 0.72880 0.74005 0.74385 0.74526 0.75120 0.75644 0.75979 0.76871 0.77512 0.77907 0.79488 0.80670 0.81622 0.82602 0.84129 0.85541 0.87428 0.88255 0.89171 0.89631 0.90811 0.92543 0.94007 0.94629 0.95263 0.95415 0.96579 0.96684 0.97162 0.98430 0.99112 0.99468 1.00058 1.01812 1.02166 1.03381 1.04962 1.05483 1.06248 1.08289 1.08817 1.09784 1.11384 1.12735 1.13037 1.13542 1.15323 1.16599 1.17343 1.20287 1.20388 1.21398 1.23247 1.24095 1.25418 1.26923 1.28529 1.30125 1.30800 1.32386 1.34055 1.34362 1.37645 1.41271 1.43288 1.45055 1.46295 1.46808 1.47171 1.49765 1.50808 1.51586 1.51874 1.52599 1.52863 1.54057 1.54528 1.55684 1.55897 1.56248 1.57464 1.58346 1.58693 1.58913 1.59682 1.60677 1.61595 1.61723 1.61999 1.63218 1.64381 1.65135 1.66704 1.66957 1.67431 1.68527 1.69355 1.71005 1.71563 1.71929 1.73344 1.74177 1.74629 1.75585 1.76683 1.77621 1.78947 1.79958 1.80687 1.81979 1.82732 1.85010 1.86123 1.87057 1.87962 1.88801 1.90029 1.90871 1.91441 1.92535 1.93171 1.94916 1.96057 1.97889 1.98690 2.01762 2.03392 2.04883 2.05130 2.07120 2.08852 2.09014 2.11164 2.11673 2.12131 2.13302 2.14174 2.17111 2.18935 2.20203 2.21650 2.22928 2.25993 2.27097 2.27361 2.28610 2.30274 2.31995 2.34342 2.34908 2.36355 2.37991 2.38207 2.39522 2.41126 2.44275 2.46721 2.48067 2.50420 2.50967 2.51532 2.52288 2.53376 2.55789 2.56539 2.57358 2.58628 2.59441 2.59639 2.61263 2.62307 2.62962 2.63857 2.64963 2.65133 2.65734 2.65976 2.66651 2.68325 2.69828 2.71019 2.71522 2.71773 2.73082 2.74968 2.76054 2.76691 2.77549 2.77678 2.78464 2.78902 2.80634 2.81902 2.82800 2.84608 2.85643 2.85792 2.87860 2.89967 2.90214 2.90744 2.91459 2.92979 2.94678 2.95577 2.97443 2.98644 3.04049 3.06756 3.07235 3.08071 3.11645 3.16066 3.20689 3.21330 3.23514 3.26046 3.31468 3.33224 3.34460 3.36954 3.39069 3.40010 3.40985 3.47800 3.50442 3.56342 3.60429 3.63235 3.67841 3.71955 3.76925 3.78682 3.80435 3.81452 3.81695 3.82593 3.84552 3.84704 3.87230 3.91829 3.94961 3.95527 3.98113 4.03622 4.06861 4.12789 4.15382 4.16683 4.17934 4.30341 4.32584 4.33717 4.47511 4.82649 4.86683 4.95018 5.04108 5.07776 5.24491 5.33547 5.45161 5.78630 5.87027 12.16076 23.56859 23.84396 23.86777 23.89623 23.90381 23.91789 23.92117 23.93484 23.94397 23.98347 24.00135 24.02185 24.08554 24.16324 35.56201 35.73856 49.96723 50.06260 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 0.179248 -0.896485 -0.065918 1.190485 0.604110 -0.494502 -0.800051 0.178577 0.161296 0.246522 -0.251611 -0.423690 0.040964 -0.453211 0.200000 0.197332 0.142539 0.158841 0.152751 -0.630930 0.153232 0.151034 0.145376 -0.139704 0.093397 -0.125511 -0.010629 0.188686 0.194676 -0.410158 0.167704 0.168339 -0.459475 0.147390 0.146961 0.152414 -0.00000 -2.05130718e+00 -1.52157591e+00 -3.32060658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2139 -3.8675 -0.8440 6.5463 -104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607 16.4126 -7.7065 -8.7060 1.6482 0.6923 -0.4607 212.8672 -41.2856 2.2709 81.5423 -22.4541 -6.7274 90.6774 4.7606 -10.4234 0.7361 -8999.1180 -2304.8074 -350.2479 245.6255 61.0758 61.3444 1.8468 21.7443 1.0585 -1833.8809 -1696.8554 -440.4703 27.6921 7.3394 11.4876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.3763416 6.234E-9 6.861E-6 11.9779457,-5.7030084,-6.2749373,-1.6477955,1.7980033,0.247927 C01 [X(C14H17I1N2O2)] 1.9944581 -1.5784244 0.4050082 0.000000730 -0.000002777 -0.000000195 -0.000009525 -0.000000341 -0.000000568 0.000009638 0.000002702 0.000002800 0.000017126 0.000004570 -0.000001085 0.000010351 -0.000007273 0.000002952 -0.000009661 0.000002739 0.000001158 -0.000019626 0.000002547 -0.000001283 0.000002376 -0.000000241 0.000002800 0.000000329 -0.000000085 0.000002815 -0.000003423 -0.000000066 0.000000553 -0.000004792 -0.000014633 0.000004544 -0.000000049 0.000002440 -0.000005060 -0.000004775 -0.000016343 0.000001331 0.000008185 0.000004452 -0.000013873 -0.000001593 -0.000001305 0.000002703 -0.000004079 0.000001991 0.000001524 -0.000000806 -0.000001188 0.000009485 0.000000538 0.000001118 -0.000005946 -0.000000494 0.000003994 -0.000003249 0.000001633 0.000005790 -0.000003864 0.000000217 -0.000000280 -0.000004985 -0.000000455 -0.000002092 -0.000001118 -0.000002231 0.000001572 -0.000002060 0.000016298 0.000002741 -0.000001099 -0.000027311 0.000017976 0.000007762 0.000019259 -0.000016960 -0.000008484 -0.000010370 0.000007827 0.000003095 0.000003420 -0.000000180 0.000002428 0.000001897 0.000000652 0.000000319 0.000006717 -0.000003763 0.000012781 -0.000000808 0.000000770 -0.000002884 -0.000000737 0.000003130 -0.000001381 0.000004900 0.000003684 -0.000008076 0.000000139 -0.000002852 0.000001293 0.000000099 -0.000000233 0.000004171 -0.000003116 -0.000000086 0.000000697 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; Gaussian 16 GINC-HAMILTON13 APULGAR Optimization proquinazid CONF25 octanol 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; Optimization proquinazid CONF25 octanol 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 1.4048 1.3806 1.3827 1.408 1.0839 1.4089 1.4621 1.4054 2.1355 1.0828 1.3794 1.2304 1.3987 1.4807 1.3831 1.0887 1.0884 1.5289 1.0946 1.0943 1.5288 1.0936 1.0949 1.0951 1.2929 1.3298 1.4577 1.0928 1.0918 1.5158 1.0953 1.0956 1.5296 1.0933 1.0951 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 118.9983 121.8112 119.1904 120.5727 120.4723 118.955 120.8458 120.0328 119.1213 120.8334 119.8849 119.2817 119.9543 119.7683 120.2774 118.6029 119.3233 122.073 124.2912 114.8872 120.8205 118.4354 120.7126 120.7481 106.59 107.8999 112.2567 108.2359 110.5918 111.0688 108.8422 109.0851 111.2106 107.2953 110.2177 110.0941 110.9148 111.2068 111.1583 107.7731 107.7767 107.8544 117.4959 125.6129 112.4455 121.9415 118.5623 108.463 108.4298 107.0762 108.8981 111.9021 111.9451 108.9665 106.7216 113.5854 106.76 110.4436 110.0781 111.3024 110.9821 110.8666 107.8898 107.7776 107.8732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 179.8855 -0.0223 -0.2794 179.8128 -179.9667 0.066 0.2031 -179.7643 -0.1122 179.8937 179.8991 -0.095 0.0367 179.7151 -179.9744 -0.296 0.1602 -179.5089 -179.9312 0.3997 1.4692 -178.1606 -178.4402 1.93 -0.0095 179.9846 179.9581 -0.0479 179.22 -1.1132 -179.9287 -3.6078 0.4275 176.7484 -29.5288 -145.5917 91.6996 154.1517 38.0888 -84.6199 3.2227 -176.7168 179.4581 -0.4814 -58.53 58.2439 179.8607 60.3725 177.1464 -61.2368 -179.4304 -62.6565 58.9603 179.8307 59.9102 -60.2765 59.0268 -60.8937 178.9196 -59.1426 -179.0631 60.7502 -0.6773 179.2568 -179.6761 0.3818 58.7347 -59.3762 179.6629 60.0241 174.9617 -63.5521 178.7468 -66.3157 55.1705 -58.6826 56.2549 177.7411 62.1981 -57.9787 -177.8445 -60.5688 179.2544 59.3886 -178.2085 61.6146 -58.2512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00224 0.00289 0.00318 0.00388 0.00466 0.00794 0.00910 0.01104 0.01323 0.01510 0.01625 0.01786 0.01923 0.02134 0.02456 0.02645 0.02724 0.02837 0.03495 0.03642 0.03786 0.03864 0.04242 0.04497 0.04513 0.04520 0.04541 0.04622 0.04730 0.04784 0.04892 0.06347 0.06931 0.07212 0.08193 0.09402 0.10527 0.10541 0.11075 0.11489 0.11727 0.12090 0.12105 0.12258 0.12794 0.13617 0.13715 0.14090 0.15733 0.15907 0.16839 0.17570 0.18061 0.18634 0.19736 0.20536 0.20923 0.21157 0.21668 0.22190 0.22309 0.23262 0.23695 0.24729 0.26558 0.27965 0.28406 0.28865 0.29805 0.30314 0.31837 0.32151 0.32634 0.32655 0.32903 0.32954 0.33076 0.33224 0.33333 0.33512 0.33652 0.33711 0.34017 0.34138 0.34142 0.35040 0.35127 0.35741 0.36039 0.36326 0.36651 0.40054 0.41464 0.42988 0.44330 0.46520 0.46961 0.50165 0.50767 0.63396 0.74373 Angle between quadratic step and forces= 73.35 degrees. 1 2 0.00031460 0.00000016 0.00000004 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 2.04469 2.65474 2.60894 2.61285 2.66075 2.04825 2.66247 2.76299 2.65587 4.03559 2.04623 2.60673 2.32509 2.64313 2.79811 2.61362 2.05725 2.05684 2.88918 2.06844 2.06795 2.88904 2.06652 2.06905 2.06941 2.44325 2.51289 2.75456 2.06506 2.06323 2.86439 2.06988 2.07036 2.89062 2.06607 2.06950 2.06670 2.07691 2.12601 2.08026 2.10439 2.10264 2.07616 2.10916 2.09497 2.07906 2.10894 2.09239 2.08186 2.09360 2.09035 2.09924 2.07001 2.08258 2.13058 2.16929 2.00516 2.10872 2.06709 2.10683 2.10745 1.86035 1.88321 1.95925 1.88907 1.93019 1.93852 1.89965 1.90389 1.94099 1.87266 1.92366 1.92150 1.93583 1.94093 1.94008 1.88100 1.88106 1.88242 2.05069 2.19236 1.96255 2.12828 2.06930 1.89304 1.89246 1.86883 1.90063 1.95306 1.95381 1.90182 1.86264 1.98244 1.86331 1.92761 1.92123 1.94259 1.93700 1.93499 1.88303 1.88107 1.88274 3.13959 -0.00039 -0.00488 3.13833 -3.14101 0.00115 0.00354 -3.13748 -0.00196 3.13974 3.13983 -0.00166 0.00064 3.13662 -3.14115 -0.00517 0.00280 -3.13302 -3.14039 0.00698 0.02564 -3.10949 -3.11437 0.03369 -0.00017 3.14132 3.14086 -0.00084 3.12798 -0.01943 -3.14035 -0.06297 0.00746 3.08484 -0.51538 -2.54105 1.60046 2.69045 0.66477 -1.47690 0.05625 -3.08429 3.13213 -0.00840 -1.02154 1.01655 3.13916 1.05370 3.09179 -1.06878 -3.13165 -1.09356 1.02905 3.13864 1.04563 -1.05202 1.03021 -1.06280 3.12274 -1.03223 -3.12524 1.06029 -0.01182 3.12862 -3.13594 0.00666 1.02511 -1.03631 3.13571 1.04762 3.05366 -1.10919 3.11972 -1.15743 0.96291 -1.02421 0.98183 3.10217 1.08556 -1.01192 -3.10397 -1.05712 3.12858 1.03653 -3.11033 1.07538 -1.01667 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00000 -0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00002 0.00008 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00009 -0.00012 -0.00008 -0.00010 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00010 0.00014 0.00025 0.00018 0.00023 0.00016 0.00019 0.00014 0.00013 0.00026 0.00021 0.00020 -0.00018 -0.00028 -0.00026 -0.00035 -0.00001 0.00001 0.00002 -0.00007 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00020 0.00019 0.00019 0.00025 0.00023 0.00023 0.00021 0.00020 0.00020 0.00002 0.00012 -0.00050 -0.00058 0.00059 0.00056 0.00056 0.00002 0.00006 0.00003 0.00003 0.00007 0.00004 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 2.04468 2.65476 2.60893 2.61286 2.66073 2.04825 2.66245 2.76295 2.65586 4.03562 2.04622 2.60676 2.32510 2.64313 2.79815 2.61358 2.05724 2.05682 2.88921 2.06843 2.06794 2.88905 2.06651 2.06904 2.06940 2.44323 2.51295 2.75452 2.06506 2.06322 2.86442 2.06987 2.07035 2.89064 2.06606 2.06949 2.06669 2.07691 2.12601 2.08026 2.10439 2.10264 2.07616 2.10913 2.09498 2.07907 2.10896 2.09237 2.08186 2.09358 2.09035 2.09926 2.07004 2.08258 2.13056 2.16928 2.00517 2.10871 2.06708 2.10682 2.10747 1.86034 1.88323 1.95920 1.88911 1.93017 1.93854 1.89962 1.90390 1.94098 1.87268 1.92366 1.92151 1.93583 1.94092 1.94007 1.88101 1.88105 1.88242 2.05069 2.19238 1.96256 2.12825 2.06930 1.89306 1.89248 1.86884 1.90063 1.95302 1.95379 1.90183 1.86264 1.98242 1.86335 1.92760 1.92121 1.94259 1.93698 1.93498 1.88305 1.88109 1.88275 3.13960 -0.00032 -0.00486 3.13841 -3.14099 0.00117 0.00355 -3.13747 -0.00195 3.13974 3.13984 -0.00165 0.00065 3.13667 -3.14114 -0.00512 0.00277 -3.13308 -3.14048 0.00685 0.02556 -3.10959 -3.11438 0.03365 -0.00018 3.14131 3.14084 -0.00085 3.12808 -0.01929 -3.14010 -0.06279 0.00769 3.08500 -0.51518 -2.54091 1.60059 2.69072 0.66499 -1.47669 0.05606 -3.08457 3.13188 -0.00875 -1.02155 1.01656 3.13918 1.05363 3.09174 -1.06882 -3.13167 -1.09356 1.02906 3.13884 1.04582 -1.05184 1.03046 -1.06256 3.12297 -1.03202 -3.12504 1.06049 -0.01180 3.12874 -3.13644 0.00608 1.02570 -1.03575 3.13627 1.04764 3.05372 -1.10917 3.11975 -1.15736 0.96295 -1.02422 0.98186 3.10217 1.08555 -1.01193 -3.10398 -1.05713 3.12857 1.03653 -3.11037 1.07534 -1.01670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001345 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.904934e-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 1.4048 1.3806 1.3827 1.408 1.0839 1.4089 1.4621 1.4054 2.1355 1.0828 1.3794 1.2304 1.3987 1.4807 1.3831 1.0887 1.0884 1.5289 1.0946 1.0943 1.5288 1.0936 1.0949 1.0951 1.2929 1.3298 1.4577 1.0928 1.0918 1.5158 1.0953 1.0956 1.5296 1.0933 1.0951 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 118.9983 121.8112 119.1904 120.5727 120.4723 118.955 120.8458 120.0328 119.1213 120.8334 119.8849 119.2817 119.9543 119.7683 120.2774 118.6029 119.3233 122.073 124.2912 114.8872 120.8205 118.4354 120.7126 120.7481 106.59 107.8999 112.2567 108.2359 110.5918 111.0688 108.8422 109.0851 111.2106 107.2953 110.2177 110.0941 110.9148 111.2068 111.1583 107.7731 107.7767 107.8544 117.4959 125.6129 112.4455 121.9415 118.5623 108.463 108.4298 107.0762 108.8981 111.9021 111.9451 108.9665 106.7216 113.5854 106.76 110.4436 110.0781 111.3024 110.9821 110.8666 107.8898 107.7776 107.8732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.8855 -0.0223 -0.2794 179.8128 -179.9667 0.066 0.2031 -179.7643 -0.1122 179.8937 179.8991 -0.095 0.0367 179.7151 -179.9744 -0.296 0.1602 -179.5089 -179.9312 0.3997 1.4692 -178.1606 -178.4402 1.93 -0.0095 179.9846 179.9581 -0.0479 179.22 -1.1132 -179.9287 -3.6078 0.4275 176.7484 -29.5288 -145.5917 91.6996 154.1517 38.0888 -84.6199 3.2227 -176.7168 179.4581 -0.4814 -58.53 58.2439 179.8607 60.3725 177.1464 -61.2368 -179.4304 -62.6565 58.9603 179.8307 59.9102 -60.2765 59.0268 -60.8937 178.9196 -59.1426 -179.0631 60.7502 -0.6773 179.2568 -179.6761 0.3818 58.7347 -59.3762 179.6629 60.0241 174.9617 -63.5521 178.7468 -66.3157 55.1705 -58.6826 56.2549 177.7411 62.1981 -57.9787 -177.8445 -60.5688 179.2544 59.3886 -178.2085 61.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359995992 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.082002 0.000000 3.885265 2.803443 0.000000 2.148963 1.404829 2.422177 0.000000 2.156756 1.380592 2.414026 2.402377 0.000000 3.414196 2.422862 1.382659 2.786160 1.405428 0.000000 3.417614 2.447095 1.408009 1.408917 2.800565 2.423765 0.000000 4.309209 3.401034 2.137968 3.868973 2.163859 1.082817 3.403340 0.000000 4.969102 3.887320 1.083886 3.401993 3.401300 2.146287 2.152895 2.469941 0.000000 3.155786 3.066695 4.385094 4.389722 2.135541 3.077614 4.935992 3.136179 5.222167 0.000000 2.680252 2.483419 3.758577 1.462111 3.741917 4.248242 2.475449 5.331058 4.625255 5.539939 0.000000 2.563232 2.865529 4.800621 2.382997 4.242772 5.049218 3.622256 6.113882 5.741871 5.698452 1.230383 0.000000 4.058492 3.709087 4.144845 2.411499 4.813023 4.995056 2.736975 6.048466 4.762406 6.767126 1.398685 2.287704 0.000000 5.077717 4.954269 5.624141 3.781756 6.166773 6.455064 4.216447 7.516692 6.207661 8.013703 2.474083 2.745138 1.480696 0.000000 4.835100 4.921772 6.060365 3.957454 6.225290 6.716218 4.676165 7.793726 6.762381 7.900774 2.531338 2.345917 2.073190 1.088651 0.000000 5.922404 5.706570 6.023040 4.455149 6.840133 6.981630 4.648808 8.010817 6.470865 8.758914 3.293038 3.692693 2.089936 1.088433 1.763928 0.000000 5.752035 5.679582 6.351008 4.572358 6.879838 7.174592 4.985949 8.219298 6.900164 8.674737 3.323858 3.441708 2.498966 1.528888 2.166435 2.172240 0.000000 5.188541 5.230541 6.228967 4.308470 6.450521 6.886890 4.921971 7.927583 6.883492 8.103159 3.101511 3.008696 2.727299 2.148609 2.489856 3.062430 1.094570 0.000000 6.199759 5.957557 6.170547 4.751866 7.026071 7.124229 4.875288 8.118672 6.574644 8.923168 3.736323 4.137787 2.728743 2.151539 3.060111 2.515022 1.094314 1.762899 0.000000 7.000294 7.049526 7.845188 5.997095 8.305293 8.661953 6.463230 9.716683 8.382681 10.028909 4.652508 4.530508 3.847088 2.523113 2.783483 2.772586 1.528816 2.166096 2.164340 0.000000 7.630802 7.695100 8.472103 6.686271 8.923021 9.275397 7.131354 10.310198 8.987007 10.603541 5.403843 5.257371 4.663099 3.478417 3.783993 3.779874 2.174115 2.509357 2.508088 1.093556 0.000000 6.890716 7.093165 8.228987 6.173725 8.417428 8.926779 6.834943 10.002012 8.864948 10.008017 4.743137 4.357016 4.164148 2.784820 2.599916 3.125963 2.178780 2.526148 3.080543 1.094893 1.767942 0.000000 7.682541 7.645474 8.182541 6.490480 8.865998 9.109717 6.799336 10.152487 8.624141 10.683482 5.180978 5.203485 4.163986 2.787065 3.152932 2.590349 2.178318 3.081616 2.522639 1.095083 1.768136 1.770091 0.000000 4.585223 3.718843 2.405759 2.439641 4.179795 3.673340 1.379425 4.541787 2.620668 6.315047 2.855013 4.083939 2.380556 3.710586 4.422858 3.895483 4.445133 4.651013 4.132545 5.866243 6.536826 6.396770 6.026950 0.000000 4.769729 4.129111 3.569992 2.724977 4.925438 4.708525 2.285003 5.666028 3.906290 7.027206 2.417686 3.538621 1.383070 2.489857 3.313123 2.628674 3.279528 3.660978 3.038876 4.633607 5.364159 5.173294 4.750159 1.292910 0.000000 6.059068 5.455343 4.698034 4.050557 6.240160 5.930260 3.530726 6.831472 4.823424 8.350732 3.562894 4.540715 2.255118 2.648186 3.644859 2.332681 3.223782 3.924776 2.738026 4.320880 5.014688 5.030677 4.166416 2.293263 1.329764 0.000000 7.101935 6.351076 4.947646 4.982576 6.896571 6.300551 4.096240 7.049369 4.744972 9.031720 4.808964 5.883284 3.615640 4.098708 5.092111 3.669236 4.533809 5.227843 3.842694 5.539616 6.118386 6.343937 5.255166 2.716894 2.397188 1.457652 0.000000 7.117796 6.301801 4.660566 4.993065 6.719865 6.017824 3.978666 6.694363 4.351931 8.832605 5.010831 6.138204 3.944232 4.600640 5.481153 4.121646 5.303704 5.971672 4.745333 6.336759 7.013842 7.042171 6.031709 2.670139 2.670775 2.080344 1.092781 0.000000 7.097723 6.286470 4.665043 4.980361 6.710460 6.017080 3.976808 6.697479 4.366424 8.821396 4.992751 6.107474 3.949089 4.600124 5.628347 4.383678 4.805806 5.337541 3.981874 5.930972 6.372657 6.795573 5.785661 2.673244 2.674179 2.079200 1.091812 1.777382 0.000000 8.415130 7.739738 6.463143 6.346206 8.368522 7.813101 5.571386 8.563889 6.238103 10.503459 5.954362 6.902867 4.627686 4.668101 5.665158 4.003651 4.901386 5.772809 4.149455 5.540177 6.030646 6.420621 5.004457 4.197808 3.645835 2.391633 1.515772 2.174279 2.174070 0.000000 8.556360 7.952420 6.891057 6.560934 8.666830 8.205112 5.915136 8.999145 6.748300 10.784702 6.032527 6.885213 4.692127 4.534711 5.570649 3.969864 4.427184 5.293988 3.563722 4.942994 5.274815 5.916170 4.427911 4.586132 3.885821 2.619416 2.139289 3.065414 2.491098 1.095335 0.000000 9.207377 8.456361 6.875509 7.091019 8.953569 8.253363 6.162703 8.903870 6.484826 11.083323 6.854327 7.863643 5.579942 5.733393 6.737888 5.090310 5.927185 6.755428 5.106376 6.573356 6.993143 7.483852 6.029706 4.788938 4.472921 3.325425 2.110332 2.507134 2.441151 1.095589 1.758456 0.000000 8.814040 8.227676 7.201035 6.841172 8.954922 8.506559 6.220988 9.301353 7.062540 11.064389 6.281944 7.111503 4.924646 4.698351 5.528031 3.773665 5.184741 6.183998 4.688835 5.553814 6.194848 6.282980 4.812046 4.910213 4.185511 2.949425 2.548099 2.792511 3.501203 1.529649 2.170260 2.165824 0.000000 8.237259 7.759594 7.103806 6.388827 8.618011 8.336398 5.981456 9.211700 7.130525 10.689670 5.644662 6.349115 4.285362 3.837236 4.582242 2.833749 4.412242 5.448589 4.100533 4.681691 5.422562 5.318620 3.920334 4.766240 3.826004 2.664349 2.839910 3.162761 3.846872 2.179518 2.529227 3.081453 1.093319 0.000000 8.896334 8.258247 7.067289 6.915664 8.886892 8.362579 6.207280 9.096282 6.859023 10.971334 6.503338 7.388992 5.232067 5.195536 5.943405 4.262426 5.915687 6.874955 5.493924 6.384564 7.111810 7.026120 5.676012 4.942997 4.406843 3.350252 2.803771 2.603603 3.800850 2.176881 3.083472 2.526728 1.095130 1.769254 0.000000 9.840977 9.281716 8.268383 7.889901 10.031122 9.582932 7.289790 10.370834 8.101148 12.142314 7.265179 8.033615 5.886480 5.492894 6.295399 4.536820 5.816571 6.857191 5.298111 5.951459 6.491806 6.699702 5.085768 5.967523 5.214089 3.935883 3.491466 3.792292 4.328904 2.174315 2.515502 2.502997 1.093649 1.766795 1.769334 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:1.9801,1.6003,.3505;1.7008,.5735,.1551;.9188,-2.0712,-.3487;.338,.2353,.1092;2.6462,-.4122,-.0466;2.2603,-1.7396,-.2997;-.0695,-1.0893,-.1446;3.0094,-2.5055,-.4568;.6117,-3.092,-.5448;4.724,.0757,.0258;-.6788,1.2637,.3243;-.4311,2.452,.5255;-1.9986,.8017,.2952;-3.0922,1.7782,.5027;-2.6916,2.5621,1.1432;-3.8928,1.2745,1.0411;-3.6005,2.3667,-.8137;-2.7665,2.8542,-1.3284;-3.9499,1.5539,-1.4577;-4.7301,3.3682,-.5722;-5.0879,3.7882,-1.5163;-4.3951,4.1988,.0575;-5.5812,2.8915,-.0745;-1.4002,-1.4474,-.2051;-2.2777,-.521,.0029;-3.5839,-.7649,-.0484;-4.0286,-2.122,-.3406;-3.621,-2.7912,.4211;-3.6321,-2.4127,-1.3155;-5.5442,-2.1064,-.3271;-5.8998,-1.4064,-1.0908;-5.8724,-3.1049,-.6364;-6.1405,-1.7567,1.0374;-5.8509,-.7503,1.3514;-5.8009,-2.4596,1.8055;-7.2331,-1.7954,1.0065; 0.6052574 0.0956364 0.0842460 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 -815.376341550813 -815.376341551 1 8.036297084084e+02 -4.683433609186e+03 1.669268692926e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.34D+02 1.12D+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= 5.49D+01 1.44D+00. 108 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 4.49D-01 9.33D-02. 108 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 1.81D-03 3.82D-03. 108 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 3.60D-06 1.75D-04. 92 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 7.23D-09 5.93D-06. 31 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 1.04D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 3.01D-14 1.00D-09 XBig12= 1.39D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 666 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.437 -2.021 301.377 -1.562 20.160 188.830 416.602 1.567 338.247 -1.937 25.928 206.979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47406.400S 2024-11-11T17:05:45.000 -19.17738 -19.10897 -14.38322 -14.31355 -10.32083 -10.29679 -10.23041 -10.22707 -10.22632 -10.20681 -10.19793 -10.19551 -10.19505 -10.18552 -10.16929 -10.16638 -10.15525 -10.15497 -1.11417 -1.06118 -0.98435 -0.93080 -0.87058 -0.80115 -0.79416 -0.77501 -0.76829 -0.71458 -0.70607 -0.68145 -0.65791 -0.63940 -0.61400 -0.59950 -0.58991 -0.57797 -0.54539 -0.52617 -0.50429 -0.49674 -0.47312 -0.46756 -0.46283 -0.45397 -0.44646 -0.44313 -0.43357 -0.43028 -0.41814 -0.40554 -0.39284 -0.39086 -0.38771 -0.37529 -0.36621 -0.35713 -0.35039 -0.34986 -0.34533 -0.34017 -0.33534 -0.32699 -0.29698 -0.29337 -0.28556 -0.27565 -0.26960 -0.26624 -0.22785 -0.06000 -0.03656 -0.03210 0.00487 0.01271 0.01589 0.01876 0.02228 0.03025 0.03473 0.03846 0.04454 0.04941 0.05398 0.05605 0.05895 0.06004 0.06981 0.07459 0.07612 0.08003 0.08203 0.08448 0.08620 0.08802 0.09707 0.10123 0.10583 0.10843 0.11800 0.12025 0.12085 0.12607 0.12896 0.13292 0.13922 0.14236 0.14267 0.15006 0.15255 0.15533 0.15747 0.16244 0.16650 0.16932 0.17248 0.17317 0.18041 0.18342 0.18483 0.18695 0.18821 0.19630 0.20010 0.20304 0.20743 0.20940 0.21282 0.21338 0.21709 0.21962 0.22355 0.22840 0.23311 0.23872 0.24015 0.24295 0.24428 0.24791 0.25166 0.25417 0.25529 0.26109 0.26211 0.26601 0.27018 0.27374 0.27704 0.28138 0.28593 0.28873 0.29275 0.29445 0.29650 0.30298 0.30547 0.30882 0.31073 0.31582 0.32084 0.32582 0.32943 0.33682 0.33965 0.34289 0.34950 0.35742 0.36294 0.36642 0.37389 0.37825 0.39522 0.40266 0.41388 0.42432 0.42766 0.43027 0.43765 0.44404 0.45113 0.45863 0.46458 0.47339 0.47741 0.48383 0.49363 0.50436 0.51683 0.51831 0.52432 0.53118 0.53525 0.54542 0.54926 0.55651 0.57197 0.57623 0.58197 0.58741 0.59183 0.60007 0.61008 0.61454 0.61549 0.62701 0.62900 0.63625 0.63970 0.64609 0.65180 0.65784 0.66282 0.66453 0.67865 0.68588 0.69238 0.69409 0.69878 0.70372 0.71025 0.71189 0.71600 0.72493 0.72880 0.74005 0.74385 0.74526 0.75120 0.75644 0.75979 0.76871 0.77512 0.77907 0.79488 0.80670 0.81622 0.82602 0.84129 0.85541 0.87428 0.88255 0.89171 0.89631 0.90811 0.92543 0.94007 0.94629 0.95263 0.95415 0.96579 0.96684 0.97162 0.98430 0.99112 0.99468 1.00058 1.01812 1.02166 1.03381 1.04962 1.05483 1.06248 1.08289 1.08817 1.09784 1.11384 1.12735 1.13037 1.13542 1.15323 1.16599 1.17343 1.20287 1.20388 1.21398 1.23247 1.24095 1.25418 1.26923 1.28529 1.30125 1.30800 1.32386 1.34055 1.34362 1.37645 1.41271 1.43288 1.45055 1.46295 1.46808 1.47171 1.49765 1.50808 1.51586 1.51874 1.52599 1.52863 1.54057 1.54528 1.55684 1.55897 1.56248 1.57464 1.58346 1.58693 1.58913 1.59682 1.60677 1.61595 1.61723 1.61999 1.63218 1.64381 1.65135 1.66704 1.66957 1.67431 1.68527 1.69355 1.71005 1.71563 1.71929 1.73344 1.74177 1.74629 1.75585 1.76683 1.77621 1.78947 1.79958 1.80687 1.81979 1.82732 1.85010 1.86123 1.87057 1.87962 1.88801 1.90029 1.90871 1.91441 1.92535 1.93171 1.94916 1.96057 1.97889 1.98690 2.01762 2.03392 2.04883 2.05130 2.07120 2.08852 2.09014 2.11164 2.11673 2.12131 2.13302 2.14174 2.17111 2.18935 2.20203 2.21650 2.22928 2.25993 2.27097 2.27361 2.28610 2.30274 2.31995 2.34342 2.34908 2.36355 2.37991 2.38207 2.39522 2.41126 2.44275 2.46721 2.48067 2.50420 2.50967 2.51532 2.52288 2.53376 2.55789 2.56539 2.57358 2.58628 2.59441 2.59639 2.61263 2.62307 2.62962 2.63857 2.64963 2.65133 2.65734 2.65976 2.66651 2.68325 2.69828 2.71019 2.71522 2.71773 2.73082 2.74968 2.76054 2.76691 2.77549 2.77678 2.78464 2.78902 2.80634 2.81902 2.82800 2.84608 2.85643 2.85792 2.87860 2.89967 2.90214 2.90744 2.91459 2.92979 2.94678 2.95577 2.97443 2.98644 3.04049 3.06756 3.07235 3.08071 3.11645 3.16066 3.20689 3.21330 3.23514 3.26046 3.31468 3.33224 3.34460 3.36954 3.39069 3.40010 3.40985 3.47800 3.50442 3.56342 3.60429 3.63235 3.67841 3.71955 3.76925 3.78682 3.80435 3.81452 3.81695 3.82593 3.84552 3.84704 3.87230 3.91829 3.94961 3.95527 3.98113 4.03622 4.06861 4.12789 4.15382 4.16683 4.17934 4.30341 4.32584 4.33717 4.47511 4.82649 4.86683 4.95018 5.04108 5.07776 5.24491 5.33547 5.45161 5.78630 5.87027 12.16076 23.56859 23.84396 23.86777 23.89623 23.90381 23.91789 23.92117 23.93484 23.94397 23.98347 24.00135 24.02185 24.08554 24.16324 35.56201 35.73856 49.96723 50.06260 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 0.179248 -0.896485 -0.065919 1.190485 0.604110 -0.494502 -0.800051 0.178577 0.161296 0.246522 -0.251611 -0.423690 0.040964 -0.453211 0.200000 0.197332 0.142540 0.158841 0.152751 -0.630930 0.153232 0.151034 0.145376 -0.139704 0.093397 -0.125511 -0.010629 0.188686 0.194676 -0.410158 0.167704 0.168339 -0.459475 0.147390 0.146961 0.152414 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 -0.717236 0.095378 1.190485 0.604110 -0.315924 -0.800051 0.246522 -0.251611 -0.423690 0.040964 -0.055879 0.454131 -0.181287 -0.139704 0.093397 -0.125511 0.372733 -0.074115 -0.012709 -0.00000 -2.05130691e+00 -1.52157494e+00 -3.32060377e-01 4.24436869e+02 -2.02121930e+00 3.01376835e+02 -1.56244580e+00 2.01597940e+01 1.88830469e+02 -2.1300 -0.0007 -0.0006 -0.0003 3.4553 7.9010 21.5020 36.2288 47.4368 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 21.4965 36.1818 47.4227 51.4975 67.1598 83.3197 101.0491 132.9063 136.4061 149.2048 171.3483 184.0095 199.2774 233.5183 246.0556 286.7305 303.9465 335.8471 349.3495 368.8057 378.0657 413.2794 445.7394 446.6912 531.5899 543.2077 549.1270 600.8802 657.7099 709.0740 726.0282 732.9311 744.9500 764.7140 786.4480 796.4770 842.9010 874.3813 889.8217 903.6112 919.3494 921.3520 931.3820 938.9424 977.2693 990.5570 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0.000000650 0.000000319 0.000006705 -0.000003766 0.000012782 -0.000000806 0.000000772 -0.000002883 -0.000000735 0.000003129 -0.000001381 0.000004895 0.000003683 -0.000008082 0.000000139 -0.000002852 0.000001293 0.000000100 -0.000000232 0.000004173 -0.000003109 -0.000000087 0.000000697 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; Gaussian 16 11-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0664699999999 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction proquinazid CONF25 octanol 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 -0.0359995992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082002 0.000000 3.885265 2.803443 0.000000 2.148963 1.404829 2.422177 0.000000 2.156756 1.380592 2.414026 2.402377 0.000000 3.414196 2.422862 1.382659 2.786160 1.405428 0.000000 3.417614 2.447095 1.408009 1.408917 2.800565 2.423765 0.000000 4.309209 3.401034 2.137968 3.868973 2.163859 1.082817 3.403340 0.000000 4.969102 3.887320 1.083886 3.401993 3.401300 2.146287 2.152895 2.469941 0.000000 3.155786 3.066695 4.385094 4.389722 2.135541 3.077614 4.935992 3.136179 5.222167 0.000000 2.680252 2.483419 3.758577 1.462111 3.741917 4.248242 2.475449 5.331058 4.625255 5.539939 0.000000 2.563232 2.865529 4.800621 2.382997 4.242772 5.049218 3.622256 6.113882 5.741871 5.698452 1.230383 0.000000 4.058492 3.709087 4.144845 2.411499 4.813023 4.995056 2.736975 6.048466 4.762406 6.767126 1.398685 2.287704 0.000000 5.077717 4.954269 5.624141 3.781756 6.166773 6.455064 4.216447 7.516692 6.207661 8.013703 2.474083 2.745138 1.480696 0.000000 4.835100 4.921772 6.060365 3.957454 6.225290 6.716218 4.676165 7.793726 6.762381 7.900774 2.531338 2.345917 2.073190 1.088651 0.000000 5.922404 5.706570 6.023040 4.455149 6.840133 6.981630 4.648808 8.010817 6.470865 8.758914 3.293038 3.692693 2.089936 1.088433 1.763928 0.000000 5.752035 5.679582 6.351008 4.572358 6.879838 7.174592 4.985949 8.219298 6.900164 8.674737 3.323858 3.441708 2.498966 1.528888 2.166435 2.172240 0.000000 5.188541 5.230541 6.228967 4.308470 6.450521 6.886890 4.921971 7.927583 6.883492 8.103159 3.101511 3.008696 2.727299 2.148609 2.489856 3.062430 1.094570 0.000000 6.199759 5.957557 6.170547 4.751866 7.026071 7.124229 4.875288 8.118672 6.574644 8.923168 3.736323 4.137787 2.728743 2.151539 3.060111 2.515022 1.094314 1.762899 0.000000 7.000294 7.049526 7.845188 5.997095 8.305293 8.661953 6.463230 9.716683 8.382681 10.028909 4.652508 4.530508 3.847088 2.523113 2.783483 2.772586 1.528816 2.166096 2.164340 0.000000 7.630802 7.695100 8.472103 6.686271 8.923021 9.275397 7.131354 10.310198 8.987007 10.603541 5.403843 5.257371 4.663099 3.478417 3.783993 3.779874 2.174115 2.509357 2.508088 1.093556 0.000000 6.890716 7.093165 8.228987 6.173725 8.417428 8.926779 6.834943 10.002012 8.864948 10.008017 4.743137 4.357016 4.164148 2.784820 2.599916 3.125963 2.178780 2.526148 3.080543 1.094893 1.767942 0.000000 7.682541 7.645474 8.182541 6.490480 8.865998 9.109717 6.799336 10.152487 8.624141 10.683482 5.180978 5.203485 4.163986 2.787065 3.152932 2.590349 2.178318 3.081616 2.522639 1.095083 1.768136 1.770091 0.000000 4.585223 3.718843 2.405759 2.439641 4.179795 3.673340 1.379425 4.541787 2.620668 6.315047 2.855013 4.083939 2.380556 3.710586 4.422858 3.895483 4.445133 4.651013 4.132545 5.866243 6.536826 6.396770 6.026950 0.000000 4.769729 4.129111 3.569992 2.724977 4.925438 4.708525 2.285003 5.666028 3.906290 7.027206 2.417686 3.538621 1.383070 2.489857 3.313123 2.628674 3.279528 3.660978 3.038876 4.633607 5.364159 5.173294 4.750159 1.292910 0.000000 6.059068 5.455343 4.698034 4.050557 6.240160 5.930260 3.530726 6.831472 4.823424 8.350732 3.562894 4.540715 2.255118 2.648186 3.644859 2.332681 3.223782 3.924776 2.738026 4.320880 5.014688 5.030677 4.166416 2.293263 1.329764 0.000000 7.101935 6.351076 4.947646 4.982576 6.896571 6.300551 4.096240 7.049369 4.744972 9.031720 4.808964 5.883284 3.615640 4.098708 5.092111 3.669236 4.533809 5.227843 3.842694 5.539616 6.118386 6.343937 5.255166 2.716894 2.397188 1.457652 0.000000 7.117796 6.301801 4.660566 4.993065 6.719865 6.017824 3.978666 6.694363 4.351931 8.832605 5.010831 6.138204 3.944232 4.600640 5.481153 4.121646 5.303704 5.971672 4.745333 6.336759 7.013842 7.042171 6.031709 2.670139 2.670775 2.080344 1.092781 0.000000 7.097723 6.286470 4.665043 4.980361 6.710460 6.017080 3.976808 6.697479 4.366424 8.821396 4.992751 6.107474 3.949089 4.600124 5.628347 4.383678 4.805806 5.337541 3.981874 5.930972 6.372657 6.795573 5.785661 2.673244 2.674179 2.079200 1.091812 1.777382 0.000000 8.415130 7.739738 6.463143 6.346206 8.368522 7.813101 5.571386 8.563889 6.238103 10.503459 5.954362 6.902867 4.627686 4.668101 5.665158 4.003651 4.901386 5.772809 4.149455 5.540177 6.030646 6.420621 5.004457 4.197808 3.645835 2.391633 1.515772 2.174279 2.174070 0.000000 8.556360 7.952420 6.891057 6.560934 8.666830 8.205112 5.915136 8.999145 6.748300 10.784702 6.032527 6.885213 4.692127 4.534711 5.570649 3.969864 4.427184 5.293988 3.563722 4.942994 5.274815 5.916170 4.427911 4.586132 3.885821 2.619416 2.139289 3.065414 2.491098 1.095335 0.000000 9.207377 8.456361 6.875509 7.091019 8.953569 8.253363 6.162703 8.903870 6.484826 11.083323 6.854327 7.863643 5.579942 5.733393 6.737888 5.090310 5.927185 6.755428 5.106376 6.573356 6.993143 7.483852 6.029706 4.788938 4.472921 3.325425 2.110332 2.507134 2.441151 1.095589 1.758456 0.000000 8.814040 8.227676 7.201035 6.841172 8.954922 8.506559 6.220988 9.301353 7.062540 11.064389 6.281944 7.111503 4.924646 4.698351 5.528031 3.773665 5.184741 6.183998 4.688835 5.553814 6.194848 6.282980 4.812046 4.910213 4.185511 2.949425 2.548099 2.792511 3.501203 1.529649 2.170260 2.165824 0.000000 8.237259 7.759594 7.103806 6.388827 8.618011 8.336398 5.981456 9.211700 7.130525 10.689670 5.644662 6.349115 4.285362 3.837236 4.582242 2.833749 4.412242 5.448589 4.100533 4.681691 5.422562 5.318620 3.920334 4.766240 3.826004 2.664349 2.839910 3.162761 3.846872 2.179518 2.529227 3.081453 1.093319 0.000000 8.896334 8.258247 7.067289 6.915664 8.886892 8.362579 6.207280 9.096282 6.859023 10.971334 6.503338 7.388992 5.232067 5.195536 5.943405 4.262426 5.915687 6.874955 5.493924 6.384564 7.111810 7.026120 5.676012 4.942997 4.406843 3.350252 2.803771 2.603603 3.800850 2.176881 3.083472 2.526728 1.095130 1.769254 0.000000 9.840977 9.281716 8.268383 7.889901 10.031122 9.582932 7.289790 10.370834 8.101148 12.142314 7.265179 8.033615 5.886480 5.492894 6.295399 4.536820 5.816571 6.857191 5.298111 5.951459 6.491806 6.699702 5.085768 5.967523 5.214089 3.935883 3.491466 3.792292 4.328904 2.174315 2.515502 2.502997 1.093649 1.766795 1.769334 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:1.9801,1.6003,.3505;1.7008,.5735,.1551;.9188,-2.0712,-.3487;.338,.2353,.1092;2.6462,-.4122,-.0466;2.2603,-1.7396,-.2997;-.0695,-1.0893,-.1446;3.0094,-2.5055,-.4568;.6117,-3.092,-.5448;4.724,.0757,.0258;-.6788,1.2637,.3243;-.4311,2.452,.5255;-1.9986,.8017,.2952;-3.0922,1.7782,.5027;-2.6916,2.5621,1.1432;-3.8928,1.2745,1.0411;-3.6005,2.3667,-.8137;-2.7665,2.8542,-1.3284;-3.9499,1.5539,-1.4577;-4.7301,3.3682,-.5722;-5.0879,3.7882,-1.5163;-4.3951,4.1988,.0575;-5.5812,2.8915,-.0745;-1.4002,-1.4474,-.2051;-2.2777,-.521,.0029;-3.5839,-.7649,-.0484;-4.0286,-2.122,-.3406;-3.621,-2.7912,.4211;-3.6321,-2.4127,-1.3155;-5.5442,-2.1064,-.3271;-5.8998,-1.4064,-1.0908;-5.8724,-3.1049,-.6364;-6.1405,-1.7567,1.0374;-5.8509,-.7503,1.3514;-5.8009,-2.4596,1.8055;-7.2331,-1.7954,1.0065; 0.6052574 0.0956364 0.0842460 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 -815.376341550833 -815.376341550821 0.000000000013 -815.376341551 2 8.036297087368e+02 -4.683433609886e+03 1.669268693298e+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. PT1399.900S 2024-11-11T17:07:31.000 -19.17738 -19.10897 -14.38322 -14.31355 -10.32083 -10.29679 -10.23041 -10.22707 -10.22632 -10.20681 -10.19793 -10.19551 -10.19505 -10.18552 -10.16929 -10.16638 -10.15525 -10.15497 -1.11417 -1.06118 -0.98435 -0.93080 -0.87058 -0.80115 -0.79416 -0.77501 -0.76829 -0.71458 -0.70607 -0.68145 -0.65791 -0.63940 -0.61400 -0.59950 -0.58991 -0.57797 -0.54539 -0.52617 -0.50429 -0.49674 -0.47312 -0.46756 -0.46283 -0.45397 -0.44646 -0.44313 -0.43357 -0.43028 -0.41814 -0.40554 -0.39284 -0.39086 -0.38771 -0.37529 -0.36621 -0.35713 -0.35039 -0.34986 -0.34533 -0.34017 -0.33534 -0.32699 -0.29698 -0.29337 -0.28556 -0.27565 -0.26960 -0.26624 -0.22785 -0.06000 -0.03656 -0.03210 0.00487 0.01271 0.01589 0.01876 0.02228 0.03025 0.03473 0.03846 0.04454 0.04941 0.05398 0.05605 0.05895 0.06004 0.06981 0.07459 0.07612 0.08003 0.08203 0.08448 0.08620 0.08802 0.09707 0.10123 0.10583 0.10843 0.11800 0.12025 0.12085 0.12607 0.12896 0.13292 0.13922 0.14236 0.14267 0.15006 0.15255 0.15533 0.15747 0.16244 0.16650 0.16932 0.17248 0.17317 0.18041 0.18342 0.18483 0.18695 0.18821 0.19630 0.20010 0.20304 0.20743 0.20940 0.21282 0.21338 0.21709 0.21962 0.22355 0.22840 0.23311 0.23872 0.24015 0.24295 0.24428 0.24791 0.25166 0.25417 0.25529 0.26109 0.26211 0.26601 0.27018 0.27374 0.27704 0.28138 0.28593 0.28873 0.29275 0.29445 0.29650 0.30298 0.30547 0.30882 0.31073 0.31582 0.32084 0.32582 0.32943 0.33682 0.33965 0.34289 0.34950 0.35742 0.36294 0.36642 0.37389 0.37825 0.39522 0.40266 0.41388 0.42432 0.42766 0.43027 0.43765 0.44404 0.45113 0.45863 0.46458 0.47339 0.47741 0.48383 0.49363 0.50436 0.51683 0.51831 0.52432 0.53118 0.53525 0.54542 0.54926 0.55651 0.57197 0.57623 0.58197 0.58741 0.59183 0.60007 0.61008 0.61454 0.61549 0.62701 0.62900 0.63625 0.63970 0.64609 0.65180 0.65784 0.66282 0.66453 0.67865 0.68588 0.69238 0.69409 0.69878 0.70372 0.71025 0.71189 0.71600 0.72493 0.72880 0.74005 0.74385 0.74526 0.75120 0.75644 0.75979 0.76871 0.77512 0.77907 0.79488 0.80670 0.81622 0.82602 0.84129 0.85541 0.87428 0.88255 0.89171 0.89631 0.90811 0.92543 0.94007 0.94629 0.95263 0.95415 0.96579 0.96684 0.97162 0.98430 0.99112 0.99468 1.00058 1.01812 1.02166 1.03381 1.04962 1.05483 1.06248 1.08289 1.08817 1.09784 1.11384 1.12735 1.13037 1.13542 1.15323 1.16599 1.17343 1.20287 1.20388 1.21398 1.23247 1.24095 1.25418 1.26923 1.28529 1.30125 1.30800 1.32386 1.34055 1.34362 1.37645 1.41271 1.43288 1.45055 1.46295 1.46808 1.47171 1.49765 1.50808 1.51586 1.51874 1.52599 1.52863 1.54057 1.54528 1.55684 1.55897 1.56248 1.57464 1.58346 1.58693 1.58913 1.59682 1.60677 1.61595 1.61723 1.61999 1.63218 1.64381 1.65135 1.66704 1.66957 1.67431 1.68527 1.69355 1.71005 1.71563 1.71929 1.73344 1.74177 1.74629 1.75585 1.76683 1.77621 1.78947 1.79958 1.80687 1.81979 1.82732 1.85010 1.86123 1.87057 1.87962 1.88801 1.90029 1.90871 1.91441 1.92535 1.93171 1.94916 1.96057 1.97889 1.98690 2.01762 2.03392 2.04883 2.05130 2.07120 2.08852 2.09014 2.11164 2.11673 2.12131 2.13302 2.14174 2.17111 2.18935 2.20203 2.21650 2.22928 2.25993 2.27097 2.27361 2.28610 2.30274 2.31995 2.34342 2.34908 2.36355 2.37991 2.38207 2.39522 2.41126 2.44275 2.46721 2.48067 2.50420 2.50967 2.51532 2.52288 2.53376 2.55789 2.56539 2.57358 2.58628 2.59441 2.59639 2.61263 2.62307 2.62962 2.63857 2.64963 2.65133 2.65734 2.65976 2.66651 2.68325 2.69828 2.71019 2.71522 2.71773 2.73082 2.74968 2.76054 2.76691 2.77549 2.77678 2.78464 2.78902 2.80634 2.81902 2.82800 2.84608 2.85643 2.85792 2.87860 2.89967 2.90214 2.90744 2.91459 2.92979 2.94678 2.95577 2.97443 2.98644 3.04049 3.06756 3.07235 3.08071 3.11645 3.16066 3.20689 3.21330 3.23514 3.26046 3.31468 3.33224 3.34460 3.36954 3.39069 3.40010 3.40985 3.47800 3.50442 3.56342 3.60429 3.63235 3.67841 3.71955 3.76925 3.78682 3.80435 3.81452 3.81695 3.82593 3.84552 3.84704 3.87230 3.91829 3.94961 3.95527 3.98113 4.03622 4.06861 4.12789 4.15382 4.16683 4.17934 4.30341 4.32584 4.33717 4.47511 4.82649 4.86683 4.95018 5.04108 5.07776 5.24491 5.33547 5.45161 5.78630 5.87027 12.16076 23.56859 23.84396 23.86777 23.89623 23.90381 23.91789 23.92117 23.93484 23.94397 23.98347 24.00135 24.02185 24.08554 24.16324 35.56201 35.73856 49.96723 50.06260 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 0.179248 -0.896485 -0.065918 1.190485 0.604110 -0.494502 -0.800051 0.178577 0.161296 0.246522 -0.251611 -0.423690 0.040964 -0.453211 0.200000 0.197332 0.142540 0.158841 0.152751 -0.630930 0.153232 0.151034 0.145376 -0.139704 0.093397 -0.125511 -0.010629 0.188686 0.194676 -0.410158 0.167704 0.168339 -0.459475 0.147390 0.146961 0.152414 0.00000 -5.2139 -3.8675 -0.8440 6.5463 -104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607 16.4126 -7.7065 -8.7060 1.6482 0.6923 -0.4607 212.8672 -41.2856 2.2709 81.5423 -22.4541 -6.7274 90.6774 4.7606 -10.4234 0.7361 -8999.1181 -2304.8074 -350.2479 245.6254 61.0758 61.3444 1.8468 21.7443 1.0585 -1833.8809 -1696.8554 -440.4703 27.6921 7.3394 11.4876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-11T00:00:00.000 0 Wavefunction proquinazid CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3763416 RMSD=4.467e-09 Dipole=1.994458,-1.5784241,0.4050081 Quadrupole=11.9779461,-5.7030086,-6.2749375,-1.6477947,1.798003,0.2479267 PG=C01 [X(C14H17I1N2O2)] 0 -1.5402766543 1.6739650555 -0.3413777261 0 -1.2940566437 0.6333428561 -0.1764225988 0 -0.5976613529 -2.0479945035 0.2534130006 0 0.0555405477 0.2647876833 -0.0487554125 0 -2.2689217483 -0.3405611734 -0.0916670509 0 -1.9258755978 -1.6863415698 0.1237937272 0 0.4200204553 -1.0786030582 0.1691975822 0 -2.6978688914 -2.4428224421 0.1890224793 0 -0.3237177995 -3.083149546 0.4213918528 0 -4.3269665775 0.1938576813 -0.2901183896 0 1.1032581694 1.2805637488 -0.1396175692 0 0.89191539 2.4819859431 -0.3001227388 0 2.4091252184 0.7899967421 -0.0377585232 0 3.5319247361 1.7519445327 -0.1179927852 0 3.1930845433 2.5734451762 -0.7468684271 0 4.3608377726 1.2574080664 -0.6210063884 0 3.952831342 2.2668362099 1.2586779563 0 3.0921006649 2.7468911151 1.7348855685 0 4.2398552328 1.4173664673 1.8860065818 0 5.1145412945 3.2545306345 1.1483630446 0 5.4096354595 3.6219136845 2.1351832085 0 4.84115405 4.1208763039 0.5372211141 0 5.9912272068 2.7841052712 0.6908376 0 1.7362816263 -1.4671426726 0.3081431831 0 2.6428231038 -0.5506103551 0.2093069596 0 3.9372733578 -0.8241185678 0.342965983 0 4.3353963518 -2.2025546112 0.6001829651 0 3.972934927 -2.8263601704 -0.2205845102 0 3.8636899579 -2.5305549861 1.5286018045 0 5.8479936155 -2.2182980359 0.6969690228 0 6.1590647837 -1.5627224363 1.5174657534 0 6.1351528003 -3.2369323363 0.9802337281 0 6.5486257186 -1.8172918883 -0.6023135064 0 6.3004564269 -0.791300776 -0.8870936432 0 6.2537969183 -2.4757737438 -1.4261986494 0 7.6351187139 -1.8803968207 -0.4945228722 Gaussian 16 11-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 scrf=(smd,Solvent=n-Octanol) 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF25 octanol 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 -0.0359995992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082002 0.000000 3.885265 2.803443 0.000000 2.148963 1.404829 2.422177 0.000000 2.156756 1.380592 2.414026 2.402377 0.000000 3.414196 2.422862 1.382659 2.786160 1.405428 0.000000 3.417614 2.447095 1.408009 1.408917 2.800565 2.423765 0.000000 4.309209 3.401034 2.137968 3.868973 2.163859 1.082817 3.403340 0.000000 4.969102 3.887320 1.083886 3.401993 3.401300 2.146287 2.152895 2.469941 0.000000 3.155786 3.066695 4.385094 4.389722 2.135541 3.077614 4.935992 3.136179 5.222167 0.000000 2.680252 2.483419 3.758577 1.462111 3.741917 4.248242 2.475449 5.331058 4.625255 5.539939 0.000000 2.563232 2.865529 4.800621 2.382997 4.242772 5.049218 3.622256 6.113882 5.741871 5.698452 1.230383 0.000000 4.058492 3.709087 4.144845 2.411499 4.813023 4.995056 2.736975 6.048466 4.762406 6.767126 1.398685 2.287704 0.000000 5.077717 4.954269 5.624141 3.781756 6.166773 6.455064 4.216447 7.516692 6.207661 8.013703 2.474083 2.745138 1.480696 0.000000 4.835100 4.921772 6.060365 3.957454 6.225290 6.716218 4.676165 7.793726 6.762381 7.900774 2.531338 2.345917 2.073190 1.088651 0.000000 5.922404 5.706570 6.023040 4.455149 6.840133 6.981630 4.648808 8.010817 6.470865 8.758914 3.293038 3.692693 2.089936 1.088433 1.763928 0.000000 5.752035 5.679582 6.351008 4.572358 6.879838 7.174592 4.985949 8.219298 6.900164 8.674737 3.323858 3.441708 2.498966 1.528888 2.166435 2.172240 0.000000 5.188541 5.230541 6.228967 4.308470 6.450521 6.886890 4.921971 7.927583 6.883492 8.103159 3.101511 3.008696 2.727299 2.148609 2.489856 3.062430 1.094570 0.000000 6.199759 5.957557 6.170547 4.751866 7.026071 7.124229 4.875288 8.118672 6.574644 8.923168 3.736323 4.137787 2.728743 2.151539 3.060111 2.515022 1.094314 1.762899 0.000000 7.000294 7.049526 7.845188 5.997095 8.305293 8.661953 6.463230 9.716683 8.382681 10.028909 4.652508 4.530508 3.847088 2.523113 2.783483 2.772586 1.528816 2.166096 2.164340 0.000000 7.630802 7.695100 8.472103 6.686271 8.923021 9.275397 7.131354 10.310198 8.987007 10.603541 5.403843 5.257371 4.663099 3.478417 3.783993 3.779874 2.174115 2.509357 2.508088 1.093556 0.000000 6.890716 7.093165 8.228987 6.173725 8.417428 8.926779 6.834943 10.002012 8.864948 10.008017 4.743137 4.357016 4.164148 2.784820 2.599916 3.125963 2.178780 2.526148 3.080543 1.094893 1.767942 0.000000 7.682541 7.645474 8.182541 6.490480 8.865998 9.109717 6.799336 10.152487 8.624141 10.683482 5.180978 5.203485 4.163986 2.787065 3.152932 2.590349 2.178318 3.081616 2.522639 1.095083 1.768136 1.770091 0.000000 4.585223 3.718843 2.405759 2.439641 4.179795 3.673340 1.379425 4.541787 2.620668 6.315047 2.855013 4.083939 2.380556 3.710586 4.422858 3.895483 4.445133 4.651013 4.132545 5.866243 6.536826 6.396770 6.026950 0.000000 4.769729 4.129111 3.569992 2.724977 4.925438 4.708525 2.285003 5.666028 3.906290 7.027206 2.417686 3.538621 1.383070 2.489857 3.313123 2.628674 3.279528 3.660978 3.038876 4.633607 5.364159 5.173294 4.750159 1.292910 0.000000 6.059068 5.455343 4.698034 4.050557 6.240160 5.930260 3.530726 6.831472 4.823424 8.350732 3.562894 4.540715 2.255118 2.648186 3.644859 2.332681 3.223782 3.924776 2.738026 4.320880 5.014688 5.030677 4.166416 2.293263 1.329764 0.000000 7.101935 6.351076 4.947646 4.982576 6.896571 6.300551 4.096240 7.049369 4.744972 9.031720 4.808964 5.883284 3.615640 4.098708 5.092111 3.669236 4.533809 5.227843 3.842694 5.539616 6.118386 6.343937 5.255166 2.716894 2.397188 1.457652 0.000000 7.117796 6.301801 4.660566 4.993065 6.719865 6.017824 3.978666 6.694363 4.351931 8.832605 5.010831 6.138204 3.944232 4.600640 5.481153 4.121646 5.303704 5.971672 4.745333 6.336759 7.013842 7.042171 6.031709 2.670139 2.670775 2.080344 1.092781 0.000000 7.097723 6.286470 4.665043 4.980361 6.710460 6.017080 3.976808 6.697479 4.366424 8.821396 4.992751 6.107474 3.949089 4.600124 5.628347 4.383678 4.805806 5.337541 3.981874 5.930972 6.372657 6.795573 5.785661 2.673244 2.674179 2.079200 1.091812 1.777382 0.000000 8.415130 7.739738 6.463143 6.346206 8.368522 7.813101 5.571386 8.563889 6.238103 10.503459 5.954362 6.902867 4.627686 4.668101 5.665158 4.003651 4.901386 5.772809 4.149455 5.540177 6.030646 6.420621 5.004457 4.197808 3.645835 2.391633 1.515772 2.174279 2.174070 0.000000 8.556360 7.952420 6.891057 6.560934 8.666830 8.205112 5.915136 8.999145 6.748300 10.784702 6.032527 6.885213 4.692127 4.534711 5.570649 3.969864 4.427184 5.293988 3.563722 4.942994 5.274815 5.916170 4.427911 4.586132 3.885821 2.619416 2.139289 3.065414 2.491098 1.095335 0.000000 9.207377 8.456361 6.875509 7.091019 8.953569 8.253363 6.162703 8.903870 6.484826 11.083323 6.854327 7.863643 5.579942 5.733393 6.737888 5.090310 5.927185 6.755428 5.106376 6.573356 6.993143 7.483852 6.029706 4.788938 4.472921 3.325425 2.110332 2.507134 2.441151 1.095589 1.758456 0.000000 8.814040 8.227676 7.201035 6.841172 8.954922 8.506559 6.220988 9.301353 7.062540 11.064389 6.281944 7.111503 4.924646 4.698351 5.528031 3.773665 5.184741 6.183998 4.688835 5.553814 6.194848 6.282980 4.812046 4.910213 4.185511 2.949425 2.548099 2.792511 3.501203 1.529649 2.170260 2.165824 0.000000 8.237259 7.759594 7.103806 6.388827 8.618011 8.336398 5.981456 9.211700 7.130525 10.689670 5.644662 6.349115 4.285362 3.837236 4.582242 2.833749 4.412242 5.448589 4.100533 4.681691 5.422562 5.318620 3.920334 4.766240 3.826004 2.664349 2.839910 3.162761 3.846872 2.179518 2.529227 3.081453 1.093319 0.000000 8.896334 8.258247 7.067289 6.915664 8.886892 8.362579 6.207280 9.096282 6.859023 10.971334 6.503338 7.388992 5.232067 5.195536 5.943405 4.262426 5.915687 6.874955 5.493924 6.384564 7.111810 7.026120 5.676012 4.942997 4.406843 3.350252 2.803771 2.603603 3.800850 2.176881 3.083472 2.526728 1.095130 1.769254 0.000000 9.840977 9.281716 8.268383 7.889901 10.031122 9.582932 7.289790 10.370834 8.101148 12.142314 7.265179 8.033615 5.886480 5.492894 6.295399 4.536820 5.816571 6.857191 5.298111 5.951459 6.491806 6.699702 5.085768 5.967523 5.214089 3.935883 3.491466 3.792292 4.328904 2.174315 2.515502 2.502997 1.093649 1.766795 1.769334 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:1.9801,1.6003,.3505;1.7008,.5735,.1551;.9188,-2.0712,-.3487;.338,.2353,.1092;2.6462,-.4122,-.0466;2.2603,-1.7396,-.2997;-.0695,-1.0893,-.1446;3.0094,-2.5055,-.4568;.6117,-3.092,-.5448;4.724,.0757,.0258;-.6788,1.2637,.3243;-.4311,2.452,.5255;-1.9986,.8017,.2952;-3.0922,1.7782,.5027;-2.6916,2.5621,1.1432;-3.8928,1.2745,1.0411;-3.6005,2.3667,-.8137;-2.7665,2.8542,-1.3284;-3.9499,1.5539,-1.4577;-4.7301,3.3682,-.5722;-5.0879,3.7882,-1.5163;-4.3951,4.1988,.0575;-5.5812,2.8915,-.0745;-1.4002,-1.4474,-.2051;-2.2777,-.521,.0029;-3.5839,-.7649,-.0484;-4.0286,-2.122,-.3406;-3.621,-2.7912,.4211;-3.6321,-2.4127,-1.3155;-5.5442,-2.1064,-.3271;-5.8998,-1.4064,-1.0908;-5.8724,-3.1049,-.6364;-6.1405,-1.7567,1.0374;-5.8509,-.7503,1.3514;-5.8009,-2.4596,1.8055;-7.2331,-1.7954,1.0065; 0.6052574 0.0956364 0.0842460 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 -815.376341550832 -815.376341550908 -0.000000000076 -815.376341551 2 8.036297087369e+02 -4.683433609887e+03 1.669268693298e+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 3.9523 313.70 0.0653 0.000 66 71 0.11199 69 70 0.68985 -815.231096002 2 Singlet-A 4.3828 282.89 0.0008 0.000 69 72 0.69656 3 Singlet-A 4.6279 267.91 0.4033 0.000 66 70 -0.14211 67 70 0.14043 69 71 0.66851 4 Singlet-A 4.8607 255.07 0.0067 0.000 65 70 0.48408 68 70 0.48369 5 Singlet-A 4.9325 251.36 0.0057 0.000 65 70 -0.46124 68 70 0.51138 6 Singlet-A 5.0691 244.59 0.0827 0.000 65 70 0.11300 66 70 0.25878 67 70 0.63500 7 Singlet-A 5.2651 235.48 0.0065 0.000 68 72 0.70402 8 Singlet-A 5.4112 229.12 0.7361 0.000 63 70 0.11004 64 70 0.10293 66 70 0.58628 67 70 -0.21437 67 71 0.16615 69 71 0.17881 9 Singlet-A 5.4289 228.38 0.0302 0.000 63 70 0.64263 64 70 0.18766 66 70 -0.12875 10 Singlet-A 5.5035 225.28 0.0001 0.000 68 71 0.69772 PT23292.400S 2024-11-11T17:37:56.000 -19.17738 -19.10897 -14.38322 -14.31355 -10.32083 -10.29679 -10.23041 -10.22707 -10.22632 -10.20681 -10.19793 -10.19551 -10.19505 -10.18552 -10.16929 -10.16638 -10.15525 -10.15497 -1.11417 -1.06118 -0.98435 -0.93080 -0.87058 -0.80115 -0.79416 -0.77501 -0.76829 -0.71458 -0.70607 -0.68145 -0.65791 -0.63940 -0.61400 -0.59950 -0.58991 -0.57797 -0.54539 -0.52617 -0.50429 -0.49674 -0.47312 -0.46756 -0.46283 -0.45397 -0.44646 -0.44313 -0.43357 -0.43028 -0.41814 -0.40554 -0.39284 -0.39086 -0.38771 -0.37529 -0.36621 -0.35713 -0.35039 -0.34986 -0.34533 -0.34017 -0.33534 -0.32699 -0.29698 -0.29337 -0.28556 -0.27565 -0.26960 -0.26624 -0.22785 -0.06000 -0.03656 -0.03210 0.00487 0.01271 0.01589 0.01876 0.02228 0.03025 0.03473 0.03846 0.04454 0.04941 0.05398 0.05605 0.05895 0.06004 0.06981 0.07459 0.07612 0.08003 0.08203 0.08448 0.08620 0.08802 0.09707 0.10123 0.10583 0.10843 0.11800 0.12025 0.12085 0.12607 0.12896 0.13292 0.13922 0.14236 0.14267 0.15006 0.15255 0.15533 0.15747 0.16244 0.16650 0.16932 0.17248 0.17317 0.18041 0.18342 0.18483 0.18695 0.18821 0.19630 0.20010 0.20304 0.20743 0.20940 0.21282 0.21338 0.21709 0.21962 0.22355 0.22840 0.23311 0.23872 0.24015 0.24295 0.24428 0.24791 0.25166 0.25417 0.25529 0.26109 0.26211 0.26601 0.27018 0.27374 0.27704 0.28138 0.28593 0.28873 0.29275 0.29445 0.29650 0.30298 0.30547 0.30882 0.31073 0.31582 0.32084 0.32582 0.32943 0.33682 0.33965 0.34289 0.34950 0.35742 0.36294 0.36642 0.37389 0.37825 0.39522 0.40266 0.41388 0.42432 0.42766 0.43027 0.43765 0.44404 0.45113 0.45863 0.46458 0.47339 0.47741 0.48383 0.49363 0.50436 0.51683 0.51831 0.52432 0.53118 0.53525 0.54542 0.54926 0.55651 0.57197 0.57623 0.58197 0.58741 0.59183 0.60007 0.61008 0.61454 0.61549 0.62701 0.62900 0.63625 0.63970 0.64609 0.65180 0.65784 0.66282 0.66453 0.67865 0.68588 0.69238 0.69409 0.69878 0.70372 0.71025 0.71189 0.71600 0.72493 0.72880 0.74005 0.74385 0.74526 0.75120 0.75644 0.75979 0.76871 0.77512 0.77907 0.79488 0.80670 0.81622 0.82602 0.84129 0.85541 0.87428 0.88255 0.89171 0.89631 0.90811 0.92543 0.94007 0.94629 0.95263 0.95415 0.96579 0.96684 0.97162 0.98430 0.99112 0.99468 1.00058 1.01812 1.02166 1.03381 1.04962 1.05483 1.06248 1.08289 1.08817 1.09784 1.11384 1.12735 1.13037 1.13542 1.15323 1.16599 1.17343 1.20287 1.20388 1.21398 1.23247 1.24095 1.25418 1.26923 1.28529 1.30125 1.30800 1.32386 1.34055 1.34362 1.37645 1.41271 1.43288 1.45055 1.46295 1.46808 1.47171 1.49765 1.50808 1.51586 1.51874 1.52599 1.52863 1.54057 1.54528 1.55684 1.55897 1.56248 1.57464 1.58346 1.58693 1.58913 1.59682 1.60677 1.61595 1.61723 1.61999 1.63218 1.64381 1.65135 1.66704 1.66957 1.67431 1.68527 1.69355 1.71005 1.71563 1.71929 1.73344 1.74177 1.74629 1.75585 1.76683 1.77621 1.78947 1.79958 1.80687 1.81979 1.82732 1.85010 1.86123 1.87057 1.87962 1.88801 1.90029 1.90871 1.91441 1.92535 1.93171 1.94916 1.96057 1.97889 1.98690 2.01762 2.03392 2.04883 2.05130 2.07120 2.08852 2.09014 2.11164 2.11673 2.12131 2.13302 2.14174 2.17111 2.18935 2.20203 2.21650 2.22928 2.25993 2.27097 2.27361 2.28610 2.30274 2.31995 2.34342 2.34908 2.36355 2.37991 2.38207 2.39522 2.41126 2.44275 2.46721 2.48067 2.50420 2.50967 2.51532 2.52288 2.53376 2.55789 2.56539 2.57358 2.58628 2.59441 2.59639 2.61263 2.62307 2.62962 2.63857 2.64963 2.65133 2.65734 2.65976 2.66651 2.68325 2.69828 2.71019 2.71522 2.71773 2.73082 2.74968 2.76054 2.76691 2.77549 2.77678 2.78464 2.78902 2.80634 2.81902 2.82800 2.84608 2.85643 2.85792 2.87860 2.89967 2.90214 2.90744 2.91459 2.92979 2.94678 2.95577 2.97443 2.98644 3.04049 3.06756 3.07235 3.08071 3.11645 3.16066 3.20689 3.21330 3.23514 3.26046 3.31468 3.33224 3.34460 3.36954 3.39069 3.40010 3.40985 3.47800 3.50442 3.56342 3.60429 3.63235 3.67841 3.71955 3.76925 3.78682 3.80435 3.81452 3.81695 3.82593 3.84552 3.84704 3.87230 3.91829 3.94961 3.95527 3.98113 4.03622 4.06861 4.12789 4.15382 4.16683 4.17934 4.30341 4.32584 4.33717 4.47511 4.82649 4.86683 4.95018 5.04108 5.07776 5.24491 5.33547 5.45161 5.78630 5.87027 12.16076 23.56859 23.84396 23.86777 23.89623 23.90381 23.91789 23.92117 23.93484 23.94397 23.98347 24.00135 24.02185 24.08554 24.16324 35.56201 35.73856 49.96723 50.06260 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 0.179248 -0.896485 -0.065918 1.190485 0.604110 -0.494502 -0.800051 0.178577 0.161296 0.246522 -0.251611 -0.423690 0.040964 -0.453211 0.200000 0.197332 0.142540 0.158841 0.152751 -0.630930 0.153232 0.151034 0.145376 -0.139704 0.093397 -0.125511 -0.010629 0.188686 0.194676 -0.410158 0.167704 0.168339 -0.459475 0.147390 0.146961 0.152414 0.00000 -5.2139 -3.8675 -0.8440 6.5463 -104.6784 -128.7975 -129.7970 1.6482 0.6923 -0.4607 16.4126 -7.7065 -8.7060 1.6482 0.6923 -0.4607 212.8672 -41.2856 2.2709 81.5423 -22.4541 -6.7274 90.6774 4.7606 -10.4234 0.7361 -8999.1181 -2304.8074 -350.2479 245.6254 61.0758 61.3444 1.8468 21.7443 1.0585 -1833.8809 -1696.8554 -440.4703 27.6921 7.3394 11.4876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-11T00:00:00.000 0 Electronic spectrum proquinazid CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3763416 RMSD=4.306e-09 PG=C01 [X(C14H17I1N2O2)] 0 -1.5402766543 1.6739650555 -0.3413777261 0 -1.2940566437 0.6333428561 -0.1764225988 0 -0.5976613529 -2.0479945035 0.2534130006 0 0.0555405477 0.2647876833 -0.0487554125 0 -2.2689217483 -0.3405611734 -0.0916670509 0 -1.9258755978 -1.6863415698 0.1237937272 0 0.4200204553 -1.0786030582 0.1691975822 0 -2.6978688914 -2.4428224421 0.1890224793 0 -0.3237177995 -3.083149546 0.4213918528 0 -4.3269665775 0.1938576813 -0.2901183896 0 1.1032581694 1.2805637488 -0.1396175692 0 0.89191539 2.4819859431 -0.3001227388 0 2.4091252184 0.7899967421 -0.0377585232 0 3.5319247361 1.7519445327 -0.1179927852 0 3.1930845433 2.5734451762 -0.7468684271 0 4.3608377726 1.2574080664 -0.6210063884 0 3.952831342 2.2668362099 1.2586779563 0 3.0921006649 2.7468911151 1.7348855685 0 4.2398552328 1.4173664673 1.8860065818 0 5.1145412945 3.2545306345 1.1483630446 0 5.4096354595 3.6219136845 2.1351832085 0 4.84115405 4.1208763039 0.5372211141 0 5.9912272068 2.7841052712 0.6908376 0 1.7362816263 -1.4671426726 0.3081431831 0 2.6428231038 -0.5506103551 0.2093069596 0 3.9372733578 -0.8241185678 0.342965983 0 4.3353963518 -2.2025546112 0.6001829651 0 3.972934927 -2.8263601704 -0.2205845102 0 3.8636899579 -2.5305549861 1.5286018045 0 5.8479936155 -2.2182980359 0.6969690228 0 6.1590647837 -1.5627224363 1.5174657534 0 6.1351528003 -3.2369323363 0.9802337281 0 6.5486257186 -1.8172918883 -0.6023135064 0 6.3004564269 -0.791300776 -0.8870936432 0 6.2537969183 -2.4757737438 -1.4261986494 0 7.6351187139 -1.8803968207 -0.4945228722 Gaussian 16 11-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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:-1.5403,1.674,-.3414;-1.2941,.6333,-.1764;-.5977,-2.048,.2534;.0555,.2648,-.0488;-2.2689,-.3406,-.0917;-1.9259,-1.6863,.1238;.42,-1.0786,.1692;-2.6979,-2.4428,.189;-.3237,-3.0831,.4214;-4.327,.1939,-.2901;1.1033,1.2806,-.1396;.8919,2.482,-.3001;2.4091,.79,-.0378;3.5319,1.7519,-.118;3.1931,2.5734,-.7469;4.3608,1.2574,-.621;3.9528,2.2668,1.2587;3.0921,2.7469,1.7349;4.2399,1.4174,1.886;5.1145,3.2545,1.1484;5.4096,3.6219,2.1352;4.8412,4.1209,.5372;5.9912,2.7841,.6908;1.7363,-1.4671,.3081;2.6428,-.5506,.2093;3.9373,-.8241,.343;4.3354,-2.2026,.6002;3.9729,-2.8264,-.2206;3.8637,-2.5306,1.5286;5.848,-2.2183,.697;6.1591,-1.5627,1.5175;6.1352,-3.2369,.9802;6.5486,-1.8173,-.6023;6.3005,-.7913,-.8871;6.2538,-2.4758,-1.4262;7.6351,-1.8804,-.4945; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point proquinazid CONF25 octanol 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 -0.0359995992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082002 0.000000 3.885265 2.803443 0.000000 2.148963 1.404829 2.422177 0.000000 2.156756 1.380592 2.414026 2.402377 0.000000 3.414196 2.422862 1.382659 2.786160 1.405428 0.000000 3.417614 2.447095 1.408009 1.408917 2.800565 2.423765 0.000000 4.309209 3.401034 2.137968 3.868973 2.163859 1.082817 3.403340 0.000000 4.969102 3.887320 1.083886 3.401993 3.401300 2.146287 2.152895 2.469941 0.000000 3.155786 3.066695 4.385094 4.389722 2.135541 3.077614 4.935992 3.136179 5.222167 0.000000 2.680252 2.483419 3.758577 1.462111 3.741917 4.248242 2.475449 5.331058 4.625255 5.539939 0.000000 2.563232 2.865529 4.800621 2.382997 4.242772 5.049218 3.622256 6.113882 5.741871 5.698452 1.230383 0.000000 4.058492 3.709087 4.144845 2.411499 4.813023 4.995056 2.736975 6.048466 4.762406 6.767126 1.398685 2.287704 0.000000 5.077717 4.954269 5.624141 3.781756 6.166773 6.455064 4.216447 7.516692 6.207661 8.013703 2.474083 2.745138 1.480696 0.000000 4.835100 4.921772 6.060365 3.957454 6.225290 6.716218 4.676165 7.793726 6.762381 7.900774 2.531338 2.345917 2.073190 1.088651 0.000000 5.922404 5.706570 6.023040 4.455149 6.840133 6.981630 4.648808 8.010817 6.470865 8.758914 3.293038 3.692693 2.089936 1.088433 1.763928 0.000000 5.752035 5.679582 6.351008 4.572358 6.879838 7.174592 4.985949 8.219298 6.900164 8.674737 3.323858 3.441708 2.498966 1.528888 2.166435 2.172240 0.000000 5.188541 5.230541 6.228967 4.308470 6.450521 6.886890 4.921971 7.927583 6.883492 8.103159 3.101511 3.008696 2.727299 2.148609 2.489856 3.062430 1.094570 0.000000 6.199759 5.957557 6.170547 4.751866 7.026071 7.124229 4.875288 8.118672 6.574644 8.923168 3.736323 4.137787 2.728743 2.151539 3.060111 2.515022 1.094314 1.762899 0.000000 7.000294 7.049526 7.845188 5.997095 8.305293 8.661953 6.463230 9.716683 8.382681 10.028909 4.652508 4.530508 3.847088 2.523113 2.783483 2.772586 1.528816 2.166096 2.164340 0.000000 7.630802 7.695100 8.472103 6.686271 8.923021 9.275397 7.131354 10.310198 8.987007 10.603541 5.403843 5.257371 4.663099 3.478417 3.783993 3.779874 2.174115 2.509357 2.508088 1.093556 0.000000 6.890716 7.093165 8.228987 6.173725 8.417428 8.926779 6.834943 10.002012 8.864948 10.008017 4.743137 4.357016 4.164148 2.784820 2.599916 3.125963 2.178780 2.526148 3.080543 1.094893 1.767942 0.000000 7.682541 7.645474 8.182541 6.490480 8.865998 9.109717 6.799336 10.152487 8.624141 10.683482 5.180978 5.203485 4.163986 2.787065 3.152932 2.590349 2.178318 3.081616 2.522639 1.095083 1.768136 1.770091 0.000000 4.585223 3.718843 2.405759 2.439641 4.179795 3.673340 1.379425 4.541787 2.620668 6.315047 2.855013 4.083939 2.380556 3.710586 4.422858 3.895483 4.445133 4.651013 4.132545 5.866243 6.536826 6.396770 6.026950 0.000000 4.769729 4.129111 3.569992 2.724977 4.925438 4.708525 2.285003 5.666028 3.906290 7.027206 2.417686 3.538621 1.383070 2.489857 3.313123 2.628674 3.279528 3.660978 3.038876 4.633607 5.364159 5.173294 4.750159 1.292910 0.000000 6.059068 5.455343 4.698034 4.050557 6.240160 5.930260 3.530726 6.831472 4.823424 8.350732 3.562894 4.540715 2.255118 2.648186 3.644859 2.332681 3.223782 3.924776 2.738026 4.320880 5.014688 5.030677 4.166416 2.293263 1.329764 0.000000 7.101935 6.351076 4.947646 4.982576 6.896571 6.300551 4.096240 7.049369 4.744972 9.031720 4.808964 5.883284 3.615640 4.098708 5.092111 3.669236 4.533809 5.227843 3.842694 5.539616 6.118386 6.343937 5.255166 2.716894 2.397188 1.457652 0.000000 7.117796 6.301801 4.660566 4.993065 6.719865 6.017824 3.978666 6.694363 4.351931 8.832605 5.010831 6.138204 3.944232 4.600640 5.481153 4.121646 5.303704 5.971672 4.745333 6.336759 7.013842 7.042171 6.031709 2.670139 2.670775 2.080344 1.092781 0.000000 7.097723 6.286470 4.665043 4.980361 6.710460 6.017080 3.976808 6.697479 4.366424 8.821396 4.992751 6.107474 3.949089 4.600124 5.628347 4.383678 4.805806 5.337541 3.981874 5.930972 6.372657 6.795573 5.785661 2.673244 2.674179 2.079200 1.091812 1.777382 0.000000 8.415130 7.739738 6.463143 6.346206 8.368522 7.813101 5.571386 8.563889 6.238103 10.503459 5.954362 6.902867 4.627686 4.668101 5.665158 4.003651 4.901386 5.772809 4.149455 5.540177 6.030646 6.420621 5.004457 4.197808 3.645835 2.391633 1.515772 2.174279 2.174070 0.000000 8.556360 7.952420 6.891057 6.560934 8.666830 8.205112 5.915136 8.999145 6.748300 10.784702 6.032527 6.885213 4.692127 4.534711 5.570649 3.969864 4.427184 5.293988 3.563722 4.942994 5.274815 5.916170 4.427911 4.586132 3.885821 2.619416 2.139289 3.065414 2.491098 1.095335 0.000000 9.207377 8.456361 6.875509 7.091019 8.953569 8.253363 6.162703 8.903870 6.484826 11.083323 6.854327 7.863643 5.579942 5.733393 6.737888 5.090310 5.927185 6.755428 5.106376 6.573356 6.993143 7.483852 6.029706 4.788938 4.472921 3.325425 2.110332 2.507134 2.441151 1.095589 1.758456 0.000000 8.814040 8.227676 7.201035 6.841172 8.954922 8.506559 6.220988 9.301353 7.062540 11.064389 6.281944 7.111503 4.924646 4.698351 5.528031 3.773665 5.184741 6.183998 4.688835 5.553814 6.194848 6.282980 4.812046 4.910213 4.185511 2.949425 2.548099 2.792511 3.501203 1.529649 2.170260 2.165824 0.000000 8.237259 7.759594 7.103806 6.388827 8.618011 8.336398 5.981456 9.211700 7.130525 10.689670 5.644662 6.349115 4.285362 3.837236 4.582242 2.833749 4.412242 5.448589 4.100533 4.681691 5.422562 5.318620 3.920334 4.766240 3.826004 2.664349 2.839910 3.162761 3.846872 2.179518 2.529227 3.081453 1.093319 0.000000 8.896334 8.258247 7.067289 6.915664 8.886892 8.362579 6.207280 9.096282 6.859023 10.971334 6.503338 7.388992 5.232067 5.195536 5.943405 4.262426 5.915687 6.874955 5.493924 6.384564 7.111810 7.026120 5.676012 4.942997 4.406843 3.350252 2.803771 2.603603 3.800850 2.176881 3.083472 2.526728 1.095130 1.769254 0.000000 9.840977 9.281716 8.268383 7.889901 10.031122 9.582932 7.289790 10.370834 8.101148 12.142314 7.265179 8.033615 5.886480 5.492894 6.295399 4.536820 5.816571 6.857191 5.298111 5.951459 6.491806 6.699702 5.085768 5.967523 5.214089 3.935883 3.491466 3.792292 4.328904 2.174315 2.515502 2.502997 1.093649 1.766795 1.769334 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:1.9801,1.6003,.3505;1.7008,.5735,.1551;.9188,-2.0712,-.3487;.338,.2353,.1092;2.6462,-.4122,-.0466;2.2603,-1.7396,-.2997;-.0695,-1.0893,-.1446;3.0094,-2.5055,-.4568;.6117,-3.092,-.5448;4.724,.0757,.0258;-.6788,1.2637,.3243;-.4311,2.452,.5255;-1.9986,.8017,.2952;-3.0922,1.7782,.5027;-2.6916,2.5621,1.1432;-3.8928,1.2745,1.0411;-3.6005,2.3667,-.8137;-2.7665,2.8542,-1.3284;-3.9499,1.5539,-1.4577;-4.7301,3.3682,-.5722;-5.0879,3.7882,-1.5163;-4.3951,4.1988,.0575;-5.5812,2.8915,-.0745;-1.4002,-1.4474,-.2051;-2.2777,-.521,.0029;-3.5839,-.7649,-.0484;-4.0286,-2.122,-.3406;-3.621,-2.7912,.4211;-3.6321,-2.4127,-1.3155;-5.5442,-2.1064,-.3271;-5.8998,-1.4064,-1.0908;-5.8724,-3.1049,-.6364;-6.1405,-1.7567,1.0374;-5.8509,-.7503,1.3514;-5.8009,-2.4596,1.8055;-7.2331,-1.7954,1.0065; 0.6052574 0.0956364 0.0842460 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 -815.380856538106 -815.433712705476 -0.052856167370 -815.433723189528 -0.000010484053 -815.433974792591 -0.000251603063 -815.434010246000 -0.000035453409 -815.434013770779 -0.000003524779 -815.434014077821 -0.000000307042 -815.434014112127 -0.000000034306 -815.434014116658 -0.000000004531 -815.434014116854 -0.000000000196 -815.434014116919 -0.000000000065 -815.434014116760 0.000000000159 -815.434014116878 -0.000000000119 -815.434014117 13 8.033939054639e+02 -4.683536807010e+03 1.669550021128e+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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0.15483 0.15678 0.16032 0.16411 0.16618 0.16934 0.17163 0.17609 0.18076 0.18134 0.18299 0.18541 0.19303 0.19731 0.19782 0.20233 0.20451 0.20909 0.21222 0.21442 0.21550 0.21782 0.22386 0.22951 0.23222 0.23312 0.23572 0.23773 0.24343 0.24520 0.24846 0.24943 0.25312 0.25936 0.26082 0.26388 0.26638 0.27119 0.27270 0.27550 0.28100 0.28390 0.28767 0.28954 0.29240 0.29539 0.29894 0.30189 0.30828 0.31076 0.31319 0.32052 0.32354 0.32577 0.32752 0.33004 0.33755 0.33998 0.34320 0.34746 0.35180 0.35474 0.35935 0.36230 0.37344 0.37538 0.38385 0.38712 0.39169 0.39431 0.39890 0.40334 0.40844 0.41210 0.41579 0.42292 0.42573 0.43137 0.43668 0.43910 0.44386 0.44906 0.45449 0.46254 0.46643 0.46934 0.47647 0.48066 0.48444 0.48803 0.49086 0.50096 0.50564 0.50771 0.51215 0.51886 0.52691 0.53319 0.53607 0.54227 0.54748 0.55124 0.55679 0.56261 0.56707 0.57194 0.57394 0.57718 0.58343 0.58565 0.59057 0.59358 0.60408 0.60678 0.61194 0.61482 0.61934 0.62231 0.62440 0.62862 0.63059 0.63593 0.63664 0.64614 0.65160 0.65562 0.66062 0.66724 0.67024 0.67258 0.67626 0.68364 0.68950 0.69325 0.69649 0.70139 0.70688 0.70761 0.71187 0.71522 0.72015 0.72153 0.73058 0.73165 0.73728 0.73852 0.74438 0.74855 0.75164 0.75635 0.76024 0.76589 0.76975 0.78668 0.78805 0.80109 0.80762 0.80900 0.81389 0.82498 0.83402 0.83784 0.84092 0.85331 0.85933 0.86327 0.87045 0.87641 0.87982 0.89282 0.89560 0.89807 0.90567 0.91810 0.92273 0.92654 0.94160 0.94685 0.95659 0.95857 0.96923 0.97086 0.97918 0.99267 1.00225 1.00902 1.01197 1.02051 1.02751 1.03421 1.03945 1.05608 1.05790 1.05975 1.06298 1.07406 1.08057 1.08656 1.09072 1.09733 1.10315 1.10692 1.11462 1.12010 1.12581 1.12799 1.13301 1.13984 1.14657 1.14834 1.15681 1.16274 1.16725 1.17136 1.17860 1.18041 1.18971 1.19295 1.19616 1.20396 1.21151 1.21452 1.21700 1.22044 1.22944 1.23565 1.23855 1.24594 1.25575 1.25791 1.26161 1.27263 1.27697 1.28161 1.28300 1.28825 1.29523 1.29779 1.30469 1.31261 1.31985 1.32806 1.33197 1.33306 1.33908 1.34641 1.34764 1.35819 1.36618 1.37191 1.37557 1.38125 1.39601 1.39940 1.40064 1.40783 1.41249 1.42342 1.43452 1.44116 1.44558 1.45123 1.45395 1.45627 1.46340 1.46953 1.47777 1.48218 1.48476 1.48907 1.49064 1.49590 1.50133 1.50900 1.51923 1.53086 1.53547 1.54258 1.55072 1.55627 1.55806 1.56878 1.57204 1.58331 1.59348 1.60416 1.60982 1.61381 1.62007 1.62815 1.64995 1.65405 1.66376 1.67483 1.67893 1.69830 1.70631 1.71815 1.72238 1.72911 1.74721 1.75346 1.76335 1.77546 1.78815 1.81405 1.82306 1.83138 1.83730 1.84787 1.85363 1.87248 1.87914 1.88835 1.89327 1.89869 1.90827 1.91104 1.91431 1.92437 1.93980 1.95969 1.96812 1.97318 1.98131 1.98374 1.99704 2.01322 2.01849 2.02677 2.03950 2.04699 2.05553 2.06147 2.06479 2.07322 2.08136 2.10084 2.11019 2.12828 2.13743 2.14665 2.16922 2.18824 2.19608 2.20593 2.21749 2.23643 2.24338 2.25543 2.26944 2.27516 2.28026 2.28870 2.30744 2.31685 2.32715 2.32848 2.33659 2.36225 2.37873 2.38610 2.40132 2.40924 2.42205 2.44375 2.46518 2.48758 2.52987 2.53846 2.54119 2.57100 2.57874 2.58868 2.62059 2.64567 2.64964 2.68367 2.69447 2.70720 2.72086 2.73242 2.74522 2.75448 2.76204 2.76686 2.77150 2.78765 2.79923 2.81413 2.82566 2.83259 2.84062 2.84953 2.85895 2.86860 2.87583 2.88548 2.88961 2.89717 2.90313 2.91469 2.92069 2.92602 2.93664 2.94164 2.94585 2.94696 2.94980 2.96299 2.96680 2.97785 2.98956 2.99706 3.00544 3.01727 3.04139 3.05022 3.06410 3.06663 3.07816 3.08938 3.10095 3.10845 3.11762 3.12791 3.14153 3.14918 3.17023 3.17411 3.17823 3.18858 3.19252 3.19701 3.20226 3.21095 3.21323 3.22812 3.23407 3.24237 3.25211 3.25736 3.25991 3.27348 3.27944 3.29485 3.29842 3.30626 3.31437 3.32051 3.32510 3.34223 3.35652 3.35977 3.36445 3.37187 3.37502 3.38760 3.39295 3.40932 3.42217 3.43672 3.43860 3.47153 3.47815 3.48631 3.50087 3.50635 3.50833 3.52736 3.54143 3.55018 3.56468 3.57868 3.59116 3.60300 3.60517 3.61058 3.62856 3.63799 3.64948 3.66295 3.67489 3.67880 3.69309 3.70216 3.71345 3.73591 3.74427 3.74885 3.77173 3.77659 3.79463 3.80146 3.80456 3.82794 3.84976 3.85388 3.87060 3.87615 3.88667 3.90076 3.90716 3.92165 3.92281 3.93655 3.96585 3.98279 3.99857 4.01890 4.03054 4.05734 4.07485 4.08149 4.09733 4.11663 4.12692 4.12804 4.15107 4.16503 4.17740 4.18683 4.20220 4.20719 4.22647 4.24643 4.25727 4.28364 4.28674 4.29775 4.30417 4.31219 4.31710 4.31912 4.32190 4.33549 4.33883 4.34215 4.34708 4.35375 4.36932 4.38479 4.38596 4.39601 4.39619 4.41143 4.41223 4.43960 4.45115 4.46475 4.47261 4.48045 4.48599 4.49666 4.51951 4.52798 4.53961 4.54236 4.56042 4.56541 4.58289 4.59151 4.59578 4.61681 4.62066 4.63831 4.64067 4.65070 4.66246 4.67421 4.68620 4.69353 4.69786 4.71280 4.73551 4.74086 4.76211 4.79250 4.80067 4.80495 4.83760 4.84974 4.85843 4.88726 4.90067 4.91192 4.95386 4.98909 5.01760 5.02777 5.05268 5.11702 5.14539 5.19228 5.20708 5.25574 5.29561 5.30640 5.32490 5.34821 5.36441 5.39489 5.41313 5.42098 5.49334 5.49804 5.52908 5.55489 5.57327 5.59216 5.60542 5.62256 5.66540 5.68160 5.73471 5.75357 5.76774 5.77146 5.79986 5.80666 5.80941 5.81906 5.82214 5.85569 5.90896 5.91330 5.94039 6.00444 6.01367 6.04950 6.08034 6.09753 6.16960 6.29321 6.39940 6.51591 6.56638 6.75524 6.87086 7.02670 7.04564 7.05528 7.10203 7.11593 7.14910 7.17942 7.18338 7.19750 7.20255 7.20678 7.23598 7.24713 7.29447 7.30739 7.32176 7.32705 7.33483 7.34388 7.35348 7.36181 7.37462 7.40265 7.41515 7.42144 7.44466 7.44630 7.46777 7.48868 7.51170 7.52884 7.56696 7.59868 7.60955 7.64261 7.68205 7.69591 7.70694 7.72477 7.74090 7.75915 7.80749 7.84615 7.90622 7.91766 7.92877 7.93566 7.95063 8.01211 8.02594 8.03842 8.05389 8.07479 8.09741 8.15533 8.16000 8.18972 8.23576 8.25312 8.30300 8.32386 8.36827 8.37109 8.40206 8.41196 8.44894 8.50299 8.52441 8.54753 8.62918 8.75796 9.37707 10.40799 10.55983 10.57741 10.59540 10.74161 10.90744 11.17528 11.20810 11.47275 11.66388 12.74878 14.41531 14.45685 14.48985 14.56757 14.57515 14.67066 14.85079 15.05059 15.09859 15.15978 24.04742 24.23925 24.25315 24.40891 24.44701 24.53938 24.55033 24.90997 24.98230 25.15442 25.22169 25.36932 25.42252 25.77045 36.14481 36.41001 50.32420 50.45973 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 0.157877 -0.785251 -0.114400 0.841496 -0.356674 0.005196 0.266910 0.146031 0.151616 0.373303 0.558274 -0.921697 -0.723039 -0.232868 0.184201 0.208229 0.046158 0.153849 0.156521 -0.632635 0.149328 0.161278 0.163954 -1.087520 1.187890 -0.473966 0.139924 0.182884 0.169970 -0.303188 0.163944 0.144864 -0.571092 0.176446 0.161970 0.150217 -0.00000 -5.3126 -3.7962 -0.8317 6.5823 -103.7750 -128.6918 -129.3324 1.7501 0.7106 -0.5599 16.8247 -8.0921 -8.7326 1.7501 0.7106 -0.5599 214.1390 -40.1778 2.3668 81.3980 -21.9123 -6.6388 90.7404 4.7650 -10.1519 0.7634 -8951.4305 -2303.5843 -349.1399 250.1538 62.2757 62.0523 1.1115 21.4818 1.2075 -1835.0351 -1692.8962 -439.8347 26.4602 7.0224 11.4411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-11T00:00:00.000 0 Single Point proquinazid CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.4340141 RMSD=4.420e-09 Dipole=2.034031,-1.5510153,0.4043537 Quadrupole=12.2776036,-5.9925284,-6.2850751,-1.7408555,1.8319144,0.3020062 PG=C01 [X(C14H17I1N2O2)] 0 -1.5402766543 1.6739650555 -0.3413777261 0 -1.2940566437 0.6333428561 -0.1764225988 0 -0.5976613529 -2.0479945035 0.2534130006 0 0.0555405477 0.2647876833 -0.0487554125 0 -2.2689217483 -0.3405611734 -0.0916670509 0 -1.9258755978 -1.6863415698 0.1237937272 0 0.4200204553 -1.0786030582 0.1691975822 0 -2.6978688914 -2.4428224421 0.1890224793 0 -0.3237177995 -3.083149546 0.4213918528 0 -4.3269665775 0.1938576813 -0.2901183896 0 1.1032581694 1.2805637488 -0.1396175692 0 0.89191539 2.4819859431 -0.3001227388 0 2.4091252184 0.7899967421 -0.0377585232 0 3.5319247361 1.7519445327 -0.1179927852 0 3.1930845433 2.5734451762 -0.7468684271 0 4.3608377726 1.2574080664 -0.6210063884 0 3.952831342 2.2668362099 1.2586779563 0 3.0921006649 2.7468911151 1.7348855685 0 4.2398552328 1.4173664673 1.8860065818 0 5.1145412945 3.2545306345 1.1483630446 0 5.4096354595 3.6219136845 2.1351832085 0 4.84115405 4.1208763039 0.5372211141 0 5.9912272068 2.7841052712 0.6908376 0 1.7362816263 -1.4671426726 0.3081431831 0 2.6428231038 -0.5506103551 0.2093069596 0 3.9372733578 -0.8241185678 0.342965983 0 4.3353963518 -2.2025546112 0.6001829651 0 3.972934927 -2.8263601704 -0.2205845102 0 3.8636899579 -2.5305549861 1.5286018045 0 5.8479936155 -2.2182980359 0.6969690228 0 6.1590647837 -1.5627224363 1.5174657534 0 6.1351528003 -3.2369323363 0.9802337281 0 6.5486257186 -1.8172918883 -0.6023135064 0 6.3004564269 -0.791300776 -0.8870936432 0 6.2537969183 -2.4757737438 -1.4261986494 0 7.6351187139 -1.8803968207 -0.4945228722