Gaussian 16 GINC-HAMILTON38 APULGAR Optimization proquinazid CONF21 gas 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 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:-1.3888,1.6692,-.5359;-1.1595,.639,-.3002;-.5031,-2.0027,.3063;.1774,.2532,-.1817;-2.1467,-.3004,-.1131;-1.8211,-1.626,.191;.5217,-1.066,.1228;-2.6013,-2.3605,.3369;-.2384,-3.0247,.5407;-4.1644,.2492,-.283;1.2341,1.2445,-.3718;1.0366,2.4073,-.6399;2.5314,.7415,-.2187;3.6578,1.6674,-.3732;3.2766,2.5194,-.9309;4.4206,1.1914,-.9879;4.253,2.1377,.9491;4.739,1.3038,1.4588;5.0498,2.8431,.6989;3.2521,2.8077,1.8788;3.7524,3.1837,2.771;2.4806,2.1134,2.213;2.7518,3.6458,1.3952;1.8241,-1.4644,.2458;2.7352,-.5803,.0793;4.0138,-.8913,.1858;4.3501,-2.2463,.4955;3.952,-2.9078,-.278;3.8825,-2.531,1.4403;5.8575,-2.3412,.5756;6.2241,-1.687,1.3707;6.0927,-3.3609,.8911;6.5684,-2.0322,-.7341;6.2229,-2.6863,-1.5361;7.6437,-2.1756,-.6347;6.4038,-1.0032,-1.0515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6545150/Gau-1117556.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6545150/" chk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization proquinazid CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.0814 1.3965 1.3755 1.3756 1.4005 1.0814 1.3969 1.4613 1.3985 2.098 1.0814 1.3675 1.2096 1.3998 1.4663 1.3703 1.0873 1.089 1.5245 1.0915 1.0933 1.5215 1.0898 1.0904 1.0894 1.2804 1.3202 1.43 1.0929 1.092 1.5124 1.093 1.093 1.522 1.091 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 118.9917 121.875 119.1333 120.4593 120.7683 118.7724 121.0204 119.5891 119.3897 120.6514 120.0209 119.3277 120.0606 119.5973 120.342 118.6748 119.3599 121.9653 124.2606 114.3436 121.3957 118.2699 120.5475 121.1803 106.2296 108.7594 113.7837 107.3705 109.8761 110.5466 110.0704 106.5642 114.1482 105.9772 110.1232 109.5817 110.5008 111.8589 111.6941 107.0703 107.9931 107.5148 117.7041 126.0485 112.8858 121.0656 117.9358 109.5486 109.4948 107.7779 107.3717 111.2568 111.38 109.5936 106.7615 114.0291 106.0345 110.3527 109.7074 111.2812 110.8445 111.8367 107.4983 107.7134 107.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 179.9362 0.2608 -0.0197 -179.6951 -179.997 -0.0037 -0.0424 179.9509 0.0906 -179.9131 -179.9815 0.0149 -0.1497 179.8404 179.9209 -0.089 0.1146 -179.8752 179.7906 -0.1992 -0.4759 179.5591 179.8434 -0.1216 0.0072 -179.9891 -179.9861 0.0176 -179.6003 0.3894 -179.192 0.2553 0.8419 -179.7109 -19.9355 -135.2286 101.0784 160.6209 45.3278 -78.3651 -0.0735 179.8279 179.3575 -0.7411 67.5755 -177.9424 -56.8417 -173.4711 -58.9889 62.1118 -55.1423 59.3399 -179.5595 -175.9037 64.909 -55.6602 59.7073 -59.4799 179.9509 -56.4914 -175.6786 63.7521 -0.2586 179.8474 179.9804 -0.1126 59.3808 -58.1226 -179.4298 61.1354 175.5548 -63.1214 -178.7473 -64.328 56.9959 -58.9893 55.43 176.7539 -56.9063 -176.4829 63.6138 179.2451 59.6685 -60.2348 62.7697 -56.8068 -176.7102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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) 0.00282 0.00419 0.00468 0.00489 0.00626 0.00927 0.01412 0.01646 0.01878 0.02003 0.02118 0.02186 0.02203 0.02257 0.02268 0.02292 0.02332 0.02557 0.02666 0.03516 0.03626 0.03868 0.04653 0.04710 0.04895 0.05085 0.05308 0.05464 0.05551 0.05574 0.05598 0.05611 0.05629 0.08545 0.08572 0.09631 0.11266 0.12344 0.12358 0.12884 0.13593 0.14749 0.15631 0.15957 0.15998 0.16000 0.16001 0.16002 0.16009 0.16080 0.16189 0.21854 0.21884 0.22011 0.22332 0.22535 0.23508 0.24576 0.24668 0.24916 0.25005 0.25050 0.25364 0.25958 0.27171 0.29467 0.30187 0.30461 0.30761 0.34115 0.34440 0.34454 0.34485 0.34503 0.34684 0.34733 0.34783 0.34845 0.34873 0.34891 0.34908 0.35110 0.35387 0.35641 0.35817 0.35832 0.35895 0.36039 0.36517 0.40561 0.41463 0.43123 0.44546 0.46568 0.46789 0.48454 0.50070 0.52075 0.56829 0.64007 0.72911 1.00152 -2.01824604e-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 2.04455 2.65184 2.60950 2.61359 2.65915 2.04711 2.66040 2.77229 2.65458 4.03311 2.04579 2.60975 2.30382 2.66970 2.79723 2.60902 2.05725 2.05879 2.89623 2.06672 2.07073 2.89309 2.06542 2.06631 2.06443 2.43748 2.52661 2.74173 2.06597 2.06372 2.86845 2.06927 2.07041 2.89328 2.06833 2.06484 2.06392 2.06709 2.13651 2.07958 2.10396 2.10906 2.07017 2.11126 2.08510 2.08682 2.10815 2.09224 2.08279 2.09414 2.09196 2.09709 2.06928 2.08271 2.13119 2.17670 1.99272 2.11377 2.06672 2.10579 2.11052 1.84391 1.88229 1.97147 1.90182 1.92833 1.93267 1.90355 1.86631 1.98385 1.86058 1.92608 1.91859 1.93267 1.94179 1.94234 1.87774 1.89335 1.87342 2.04752 2.20233 1.96049 2.12037 2.05568 1.89518 1.89588 1.86835 1.88706 1.95599 1.95968 1.90038 1.87028 1.97968 1.86133 1.92512 1.92255 1.93728 1.93834 1.93566 1.88263 1.88240 1.88531 3.14018 0.00416 -0.00143 -3.13745 -3.14036 0.00070 0.00125 -3.14087 -0.00006 -3.14158 3.14141 -0.00011 -0.00011 3.14110 -3.14158 -0.00037 0.00086 -3.14034 3.13687 -0.00433 0.00027 3.14027 -3.13583 0.00418 -0.00052 3.14099 -3.14159 -0.00007 -3.13855 0.00265 -3.12506 -0.00275 0.01502 3.13732 -0.34700 -2.37872 1.76288 2.81393 0.78221 -1.35938 0.00133 3.14137 3.12315 -0.02000 1.12227 3.12788 -1.03484 -3.09975 -1.09414 1.02632 -0.99098 1.01463 3.13509 -3.10675 1.08906 -0.99931 1.03164 -1.05574 3.13908 -1.01569 -3.10307 1.09175 -0.00111 -3.14101 -3.13340 0.00672 1.02263 -1.02571 3.13765 1.05113 3.05811 -1.09947 3.12722 -1.14899 0.97662 -1.02795 0.97903 3.10463 -1.02603 -3.12034 1.06622 3.12020 1.02589 -1.07073 1.07013 -1.02418 -3.12080 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00004 0.00005 0.00003 0.00008 0.00009 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00005 -0.00005 0.00004 0.00001 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00008 0.00008 0.00008 0.00009 0.00010 0.00010 0.00006 0.00006 0.00006 0.00003 -0.00003 0.00010 0.00015 -0.00037 -0.00038 -0.00036 -0.00001 0.00001 -0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00004 0.00004 0.00003 2.04454 2.65185 2.60950 2.61359 2.65914 2.04711 2.66040 2.77228 2.65457 4.03313 2.04579 2.60976 2.30382 2.66970 2.79723 2.60901 2.05725 2.05879 2.89625 2.06671 2.07072 2.89310 2.06541 2.06631 2.06442 2.43747 2.52662 2.74171 2.06596 2.06372 2.86846 2.06926 2.07040 2.89329 2.06832 2.06483 2.06392 2.06708 2.13653 2.07958 2.10396 2.10906 2.07017 2.11125 2.08510 2.08682 2.10816 2.09223 2.08279 2.09413 2.09197 2.09709 2.06929 2.08271 2.13119 2.17670 1.99272 2.11376 2.06671 2.10578 2.11053 1.84389 1.88230 1.97146 1.90185 1.92832 1.93267 1.90354 1.86630 1.98383 1.86061 1.92608 1.91860 1.93266 1.94178 1.94232 1.87775 1.89336 1.87343 2.04752 2.20233 1.96049 2.12036 2.05569 1.89520 1.89589 1.86836 1.88706 1.95598 1.95966 1.90039 1.87027 1.97966 1.86135 1.92513 1.92255 1.93727 1.93834 1.93566 1.88263 1.88240 1.88532 3.14017 0.00417 -0.00144 -3.13744 -3.14036 0.00070 0.00125 -3.14087 -0.00006 -3.14158 3.14141 -0.00011 -0.00012 3.14110 -3.14159 -0.00037 0.00087 -3.14034 3.13687 -0.00434 0.00029 3.14030 -3.13580 0.00422 -0.00052 3.14100 -3.14158 -0.00006 -3.13858 0.00262 -3.12503 -0.00279 0.01505 3.13730 -0.34702 -2.37877 1.76283 2.81397 0.78222 -1.35937 0.00134 3.14143 3.12310 -0.02000 1.12227 3.12791 -1.03483 -3.09978 -1.09414 1.02631 -0.99098 1.01465 3.13510 -3.10667 1.08914 -0.99922 1.03174 -1.05564 3.13918 -1.01563 -3.10301 1.09181 -0.00108 -3.14104 -3.13330 0.00687 1.02227 -1.02609 3.13729 1.05112 3.05812 -1.09948 3.12724 -1.14894 0.97665 -1.02796 0.97904 3.10463 -1.02597 -3.12028 1.06627 3.12027 1.02596 -1.07067 1.07017 -1.02414 -3.12077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001084 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.547700e-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 1.0819 1.4033 1.3809 1.3831 1.4072 1.0833 1.4078 1.467 1.4047 2.1342 1.0826 1.381 1.2191 1.4127 1.4802 1.3806 1.0887 1.0895 1.5326 1.0937 1.0958 1.531 1.093 1.0934 1.0924 1.2899 1.337 1.4509 1.0933 1.0921 1.5179 1.095 1.0956 1.5311 1.0945 1.0927 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 118.4355 122.4133 119.1513 120.5481 120.8402 118.6117 120.9661 119.4673 119.5659 120.7882 119.8766 119.3352 119.9852 119.8607 120.1541 118.5611 119.3307 122.1082 124.7157 114.1743 121.1099 118.4142 120.6527 120.9237 105.648 107.8475 112.9567 108.9663 110.4854 110.7337 109.0651 106.9317 113.666 106.6036 110.356 109.9273 110.7338 111.2564 111.2877 107.5867 108.4809 107.3391 117.3143 126.1841 112.3278 121.488 117.7816 108.5858 108.6261 107.0485 108.1207 112.0701 112.2812 108.884 107.1589 113.4274 106.6465 110.3015 110.1539 110.9977 111.0588 110.9053 107.8665 107.8537 108.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.919 0.2385 -0.082 -179.7625 -179.9292 0.0402 0.0719 -179.9587 -0.0033 -179.9991 179.9895 -0.0062 -0.0065 179.972 -179.9995 -0.021 0.0494 -179.9284 179.7295 -0.2483 0.0153 179.9245 -179.6697 0.2395 -0.03 179.9657 -179.9996 -0.0039 -179.8257 0.1519 -179.0525 -0.1574 0.8603 179.7554 -19.8817 -136.2906 101.0054 161.2263 44.8174 -77.8865 0.0764 179.987 178.9436 -1.1459 64.3013 179.2142 -59.2922 -177.6027 -62.6898 58.8038 -56.779 58.134 179.6275 -178.0035 62.3985 -57.2561 59.1087 -60.4893 179.8561 -58.1946 -177.7926 62.5528 -0.0635 -179.9665 -179.5303 0.385 58.5925 -58.769 179.7741 60.2251 175.2166 -62.9952 179.1765 -65.832 55.9562 -58.8974 56.0941 177.8823 -58.7873 -178.7825 61.0899 178.7744 58.7792 -61.3484 61.314 -58.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0373171257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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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0.0994034 0.0885835 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 36 MxSgA2= 36. 1 1.71769485e+00 -8.87617288e-01 3.26444234e-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 0.001005034 0.000644054 -0.000111288 -0.001521613 0.004544213 -0.001017378 0.000488223 -0.004698209 0.001112705 -0.000099113 0.003821776 -0.000735746 0.001702123 -0.000755235 0.000140878 -0.003228945 -0.004233648 0.000829910 -0.003283195 -0.002372512 0.000349688 -0.001021871 -0.000366013 0.000048405 0.000631334 -0.001180151 0.000301261 -0.010229605 0.002875148 -0.000886848 -0.004764602 -0.007712079 0.001339074 -0.002074265 0.016587583 -0.003484282 0.002995493 0.002086681 -0.000816654 0.005777529 0.004108362 -0.004913328 -0.002094459 0.000617415 0.000191209 0.000211760 -0.002328187 0.000419251 0.003752218 0.000147150 0.001246415 -0.000122266 -0.002398674 -0.000000889 0.001370362 0.001258537 -0.000587516 -0.001685420 0.002077741 0.002828836 0.001137751 0.000698127 0.002029374 -0.001745737 -0.001757037 -0.000331506 -0.001134386 0.001196472 -0.001540458 0.000076937 -0.011061383 0.002606219 -0.003377986 0.001156134 -0.000361963 0.013297293 0.005781300 -0.000915708 0.002289290 -0.010153417 0.003115795 -0.000984118 0.000745139 -0.001225286 -0.001110242 0.001037637 0.000496283 0.001684846 -0.001141261 0.002371699 -0.000358091 0.001667648 0.000892926 0.000286640 -0.001968827 0.000501299 0.002257108 0.000873657 -0.002602455 -0.001170975 -0.001509788 -0.001581671 0.002476737 -0.000339330 0.000246485 -0.001433790 0.002050977 0.000045265 0.016587583 0.003453072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -815.358779931623 -815.358780523293 -0.000000591670 -815.358780525954 -0.000000002661 -815.358780528643 -0.000000002688 -815.358780528748 -0.000000000106 -815.358780528873 -0.000000000124 -815.358780528863 0.000000000010 -815.358780528722 0.000000000141 -815.358780528749 -0.000000000027 -815.358780528829 -0.000000000080 -815.358780529 10 8.036675032491e+02 -4.714166952050e+03 1.684588488002e+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) PT45594.600S 2024-11-11T14:50:23.000 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 0.163106 -0.916827 0.012784 1.175775 0.660841 -0.482196 -0.977667 0.143631 0.126177 0.249909 -0.339736 -0.285851 -0.033989 -0.153387 0.193984 0.166488 -0.159662 0.153698 0.140876 -0.475216 0.140466 0.140432 0.160975 -0.051807 0.054933 -0.087955 0.045051 0.169952 0.174670 -0.424367 0.155457 0.150786 -0.411415 0.135860 0.143301 0.140924 -0.00000 -19.18556 -19.10507 -14.38476 -14.31592 -10.32400 -10.29413 -10.24259 -10.23280 -10.23085 -10.21734 -10.20129 -10.19991 -10.19774 -10.19078 -10.18866 -10.17905 -10.17301 -10.16139 -1.12106 -1.06147 -0.98767 -0.93404 -0.87420 -0.81453 -0.80009 -0.78054 -0.77274 -0.72558 -0.71262 -0.68659 -0.66593 -0.64903 -0.61895 -0.60782 -0.60201 -0.58111 -0.55374 -0.52941 -0.51331 -0.50052 -0.48542 -0.47813 -0.46624 -0.45191 -0.45161 -0.45033 -0.44048 -0.43870 -0.43445 -0.41366 -0.40819 -0.39804 -0.39293 -0.38272 -0.37285 -0.36615 -0.36120 -0.35973 -0.35899 -0.35112 -0.34890 -0.33440 -0.29853 -0.29789 -0.28033 -0.27708 -0.27137 -0.26892 -0.22971 -0.06073 -0.04029 -0.03878 -0.00850 0.00584 0.00919 0.01108 0.01259 0.02199 0.02644 0.03027 0.03171 0.04177 0.04679 0.05080 0.05296 0.05437 0.06035 0.06392 0.06740 0.06972 0.07468 0.07821 0.07951 0.08485 0.09390 0.09581 0.09765 0.10028 0.10651 0.11086 0.11553 0.12041 0.12255 0.12501 0.13005 0.13284 0.13938 0.14395 0.14626 0.15048 0.15329 0.16083 0.16211 0.16412 0.16449 0.16652 0.16950 0.17230 0.17684 0.17936 0.18284 0.18877 0.19137 0.19479 0.19658 0.19918 0.20336 0.20606 0.20982 0.21434 0.21634 0.21830 0.22357 0.22719 0.22955 0.23176 0.23711 0.24061 0.24502 0.24703 0.24879 0.25159 0.25323 0.25542 0.26090 0.26438 0.26871 0.26996 0.27906 0.28254 0.28739 0.28858 0.29455 0.29725 0.30040 0.30392 0.30809 0.31347 0.31724 0.32351 0.32560 0.33626 0.34158 0.34355 0.34742 0.35218 0.36276 0.36719 0.36852 0.37733 0.38417 0.39930 0.40338 0.41346 0.42185 0.42338 0.42805 0.44048 0.44628 0.45025 0.46638 0.47282 0.47931 0.48297 0.49284 0.50119 0.50248 0.51382 0.51928 0.52150 0.53085 0.53991 0.54304 0.54736 0.55921 0.56982 0.57307 0.57912 0.58022 0.58705 0.59999 0.61041 0.61553 0.62038 0.62345 0.63206 0.63479 0.64508 0.64849 0.65201 0.65609 0.65803 0.66748 0.67604 0.68010 0.68645 0.69467 0.69650 0.70106 0.70851 0.71017 0.72096 0.72387 0.73115 0.73539 0.73750 0.74006 0.74962 0.75303 0.76460 0.77547 0.77781 0.78939 0.80290 0.80662 0.82312 0.83753 0.84960 0.86168 0.87494 0.89086 0.89580 0.90962 0.92873 0.93437 0.94566 0.95085 0.95575 0.96010 0.96491 0.96670 0.97745 0.98868 0.99671 1.00089 1.01722 1.02650 1.03323 1.03966 1.04397 1.06604 1.08278 1.08917 1.09804 1.10988 1.11981 1.13330 1.13670 1.14386 1.15752 1.16850 1.18739 1.20340 1.21239 1.22876 1.24325 1.25372 1.27821 1.28888 1.29317 1.30491 1.30978 1.34010 1.34115 1.36086 1.39911 1.41579 1.44086 1.44864 1.47020 1.48018 1.49460 1.50268 1.51040 1.51511 1.52353 1.52967 1.53012 1.53434 1.54044 1.55063 1.56082 1.57227 1.57645 1.58570 1.58714 1.59564 1.60096 1.60560 1.61307 1.61704 1.63353 1.63723 1.65010 1.65393 1.66721 1.67259 1.67598 1.68604 1.68921 1.70159 1.70538 1.72979 1.73759 1.74281 1.75144 1.75885 1.76563 1.77346 1.78237 1.79684 1.81127 1.82191 1.83167 1.85228 1.86082 1.86595 1.88587 1.88949 1.89939 1.90481 1.91155 1.92608 1.93597 1.95628 1.96413 1.98960 2.00242 2.01764 2.04368 2.04829 2.05007 2.07907 2.08141 2.09793 2.10080 2.11038 2.12523 2.12933 2.16224 2.17721 2.21641 2.22029 2.24171 2.24886 2.26687 2.27045 2.27941 2.29099 2.30045 2.32809 2.33151 2.34717 2.35837 2.37876 2.39211 2.40638 2.43843 2.45245 2.47634 2.48350 2.49434 2.50376 2.51576 2.52346 2.53099 2.54602 2.56495 2.57803 2.58892 2.59740 2.61332 2.61635 2.62679 2.63294 2.64675 2.65153 2.65876 2.66382 2.67974 2.69296 2.69376 2.70393 2.70579 2.70926 2.74027 2.74712 2.75113 2.75563 2.76056 2.77060 2.77264 2.78595 2.79067 2.81162 2.82179 2.83519 2.85216 2.85689 2.87342 2.88448 2.89607 2.91000 2.91360 2.93258 2.94250 2.96571 2.98328 2.98458 3.03046 3.06298 3.07345 3.07497 3.14055 3.15337 3.20353 3.20933 3.22432 3.24900 3.30756 3.32745 3.35646 3.36541 3.36848 3.38973 3.41123 3.48701 3.50525 3.56849 3.60047 3.62245 3.67761 3.71633 3.76659 3.77123 3.79714 3.80202 3.80798 3.81675 3.82389 3.82621 3.86433 3.93132 3.95254 3.95864 3.98181 4.02883 4.06617 4.11368 4.13646 4.14626 4.17509 4.30231 4.32005 4.32484 4.47485 4.82432 4.86485 4.93938 5.03433 5.10197 5.26384 5.33385 5.45533 5.79875 5.86717 12.15893 23.56361 23.83809 23.85032 23.87515 23.90431 23.91425 23.91609 23.92827 23.94070 23.98028 24.00248 24.02133 24.08294 24.15977 35.55589 35.73896 49.95751 50.07885 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 0.164769 -0.964708 -0.001155 1.204541 0.730577 -0.489397 -0.935672 0.145216 0.128516 0.230388 -0.403323 -0.284221 -0.026150 -0.143128 0.193132 0.165638 -0.148082 0.154363 0.141118 -0.487896 0.140676 0.143341 0.160072 -0.051804 0.042663 -0.099359 0.042977 0.171583 0.176847 -0.417019 0.156540 0.151948 -0.415944 0.136661 0.144110 0.142181 -0.00000 1.72536123e+00 -9.25199167e-01 3.30625711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3854 -2.3516 0.8404 5.0466 -111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397 11.8341 -4.6899 -7.1442 -0.6126 -0.0554 0.3397 -219.5240 -29.3240 -6.1707 -81.2945 -13.5827 1.3462 -91.3919 -0.7130 9.8371 0.2732 -8590.2252 -2151.9912 -475.2202 -140.3858 49.3543 22.3653 -9.4554 20.3204 -5.2457 -1761.9779 -1627.4817 -444.1092 -35.4296 -1.1263 5.4569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.3587805 1.033E-9 4.386E-6 8.6126717,-3.393515,-5.2191567,-1.4041055,0.795582,0.3039494 C01 [X(C14H17I1N2O2)] 1.6293231 -1.0757696 0.3608382 0.000001323 -0.000000959 0.000000153 -0.000005836 0.000001885 -0.000001178 0.000007494 0.000002352 -0.000001040 0.000010456 0.000001182 -0.000000736 0.000004948 -0.000006138 0.000001068 -0.000006120 0.000002802 -0.000001345 -0.000014622 0.000002333 -0.000000142 0.000001689 0.000000301 -0.000000763 -0.000000391 -0.000000326 -0.000000349 -0.000002470 0.000001701 -0.000000971 -0.000000617 -0.000003056 0.000002327 0.000000802 -0.000001027 0.000001067 -0.000000300 -0.000010488 -0.000000347 0.000000409 0.000001212 -0.000007901 -0.000000334 -0.000000288 0.000003366 -0.000000869 0.000000456 0.000002698 0.000008510 -0.000000876 0.000004582 -0.000003169 0.000001822 -0.000001776 -0.000002233 -0.000000999 -0.000000159 -0.000005839 0.000003814 0.000004031 -0.000000052 -0.000001282 -0.000002139 0.000002012 0.000000375 -0.000000072 0.000001151 -0.000002871 0.000000198 0.000010469 0.000005594 0.000001916 -0.000014989 0.000006689 -0.000010846 0.000009037 -0.000008733 0.000010461 -0.000007225 0.000005535 -0.000006940 0.000001391 0.000000265 0.000001909 0.000002195 -0.000000210 0.000000917 0.000004479 -0.000002811 0.000007608 -0.000001325 -0.000000949 -0.000002096 -0.000001165 0.000001497 -0.000002013 0.000003225 0.000002933 -0.000005083 -0.000000138 0.000001068 0.000001921 -0.000002647 -0.000000883 0.000000577 0.000000752 -0.000001921 0.000001097 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:-1.3921,1.6759,-.5495;-1.1762,.6435,-.3082;-.5281,-2.0106,.3173;.1658,.2536,-.1808;-2.1704,-.2968,-.1227;-1.8512,-1.6283,.1912;.5072,-1.0755,.1334;-2.6389,-2.3569,.335;-.2663,-3.0336,.5591;-4.2191,.2706,-.3123;1.2274,1.2481,-.3712;1.0388,2.4223,-.6391;2.5347,.7357,-.2157;3.6777,1.664,-.3668;3.292,2.5165,-.9233;4.4372,1.1638,-.9667;4.2597,2.119,.9761;4.6781,1.2526,1.496;5.1004,2.7847,.7504;3.2487,2.8402,1.8713;3.7217,3.1738,2.7984;2.4187,2.182,2.1422;2.8227,3.7108,1.3672;1.8196,-1.4845,.2659;2.7372,-.5948,.0926;4.0346,-.8994,.2003;4.3832,-2.2729,.5119;3.9702,-2.922,-.2648;3.919,-2.5434,1.4628;5.8982,-2.3454,.5699;6.2559,-1.6674,1.3518;6.1613,-3.3598,.8896;6.5747,-2.0209,-.7648;6.2413,-2.7063,-1.5503;7.6611,-2.1053,-.6851;6.3374,-1.004,-1.0849; Gaussian 16 GINC-HAMILTON38 APULGAR Optimization proquinazid CONF21 gas EM64L-G16RevC.01 102 C1[X(C14H17IN2O2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0664699999999 AuxInfo=1/0/N:2;3;4;5;6;7;11;14;17;20;25;27;30;33;10;13;24;12;26;1;8;9;15;16;18;19;21;22;23;28;29;31;32;34;35;36/rA:36nH0C0C0C0C0C0C0H0H0I0C0O0N0C0H0H0C0H0H0C0H0H0H0N0C0O0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3921,1.6759,-.5495;-1.1762,.6435,-.3082;-.5281,-2.0106,.3173;.1658,.2536,-.1808;-2.1704,-.2968,-.1227;-1.8512,-1.6283,.1912;.5072,-1.0755,.1334;-2.6389,-2.3569,.335;-.2663,-3.0336,.5591;-4.2191,.2706,-.3123;1.2274,1.2481,-.3712;1.0388,2.4223,-.6391;2.5347,.7357,-.2157;3.6777,1.664,-.3668;3.292,2.5165,-.9233;4.4372,1.1638,-.9667;4.2597,2.119,.9761;4.6781,1.2526,1.496;5.1004,2.7847,.7504;3.2487,2.8402,1.8713;3.7217,3.1738,2.7984;2.4187,2.182,2.1422;2.8227,3.7108,1.3672;1.8196,-1.4845,.2659;2.7372,-.5948,.0926;4.0346,-.8994,.2003;4.3832,-2.2729,.5119;3.9702,-2.922,-.2648;3.919,-2.5434,1.4628;5.8982,-2.3454,.5699;6.2559,-1.6674,1.3518;6.1613,-3.3598,.8896;6.5747,-2.0209,-.7648;6.2413,-2.7063,-1.5503;7.6611,-2.1053,-.6851;6.3374,-1.004,-1.0849; Optimization proquinazid CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 7 11 11 13 13 14 14 14 17 17 17 20 20 20 24 25 26 27 27 27 30 30 30 33 33 33 2 4 5 6 7 9 7 11 6 10 8 24 12 13 14 25 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.0819 1.4033 1.3809 1.3831 1.4072 1.0833 1.4078 1.467 1.4047 2.1342 1.0826 1.381 1.2191 1.4127 1.4802 1.3806 1.0887 1.0895 1.5326 1.0937 1.0958 1.531 1.093 1.0934 1.0924 1.2899 1.337 1.4509 1.0933 1.0921 1.5179 1.095 1.0956 1.5311 1.0945 1.0927 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 118.4355 122.4133 119.1513 120.5481 120.8402 118.6117 120.9661 119.4673 119.5659 120.7882 119.8766 119.3352 119.9852 119.8607 120.1541 118.5611 119.3307 122.1082 124.7157 114.1743 121.1099 118.4142 120.6527 120.9237 105.648 107.8475 112.9567 108.9663 110.4854 110.7337 109.0651 106.9317 113.666 106.6036 110.356 109.9273 110.7338 111.2564 111.2877 107.5867 108.4809 107.3391 117.3143 126.1841 112.3278 121.488 117.7816 108.5858 108.6261 107.0485 108.1207 112.0701 112.2812 108.884 107.1589 113.4274 106.6465 110.3015 110.1539 110.9977 111.0588 110.9053 107.8665 107.8537 108.0203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 179.919 0.2385 -0.082 -179.7625 -179.9292 0.0402 0.0719 -179.9587 -0.0033 -179.9991 179.9895 -0.0062 -0.0065 179.972 -179.9995 -0.021 0.0494 -179.9284 179.7295 -0.2483 0.0153 179.9245 -179.6697 0.2395 -0.03 179.9657 -179.9996 -0.0039 -179.8257 0.1519 -179.0525 -0.1574 0.8603 179.7554 -19.8817 -136.2906 101.0054 161.2263 44.8174 -77.8865 0.0764 179.987 178.9436 -1.1459 64.3013 179.2142 -59.2922 -177.6027 -62.6898 58.8038 -56.779 58.134 179.6275 -178.0035 62.3985 -57.2561 59.1087 -60.4893 179.8561 -58.1946 -177.7926 62.5528 -0.0635 -179.9665 -179.5303 0.385 58.5925 -58.769 179.7741 60.2251 175.2166 -62.9952 179.1765 -65.832 55.9562 -58.8974 56.0941 177.8823 -58.7873 -178.7825 61.0899 178.7744 58.7792 -61.3484 61.314 -58.6812 -178.8088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00223 0.00231 0.00295 0.00326 0.00400 0.00710 0.00789 0.00908 0.01179 0.01370 0.01518 0.01674 0.01813 0.01970 0.02151 0.02430 0.02614 0.02695 0.02812 0.03505 0.03635 0.03851 0.03924 0.04270 0.04506 0.04534 0.04552 0.04589 0.04702 0.04712 0.04817 0.05441 0.06332 0.07180 0.07266 0.08285 0.09408 0.10639 0.10780 0.11033 0.11552 0.11870 0.12208 0.12238 0.12337 0.12816 0.13237 0.14182 0.14477 0.15914 0.16100 0.16702 0.17306 0.18651 0.19733 0.20658 0.20890 0.21328 0.21810 0.22094 0.22341 0.22987 0.23333 0.23969 0.25451 0.26889 0.28202 0.28885 0.29479 0.30334 0.31178 0.31910 0.32175 0.32611 0.32663 0.32998 0.33187 0.33294 0.33370 0.33392 0.33536 0.33701 0.33722 0.34118 0.34298 0.34310 0.35200 0.35479 0.35829 0.35952 0.36391 0.36840 0.40229 0.41478 0.43231 0.44135 0.46878 0.47376 0.50365 0.52151 0.64429 0.79886 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00025983 0.00000006 0.00000003 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 2.04455 2.65184 2.60950 2.61359 2.65915 2.04711 2.66040 2.77229 2.65458 4.03311 2.04579 2.60975 2.30382 2.66970 2.79723 2.60902 2.05725 2.05879 2.89623 2.06672 2.07073 2.89309 2.06542 2.06631 2.06443 2.43748 2.52661 2.74173 2.06597 2.06372 2.86845 2.06927 2.07041 2.89328 2.06833 2.06484 2.06392 2.06709 2.13651 2.07958 2.10396 2.10906 2.07017 2.11126 2.08510 2.08682 2.10815 2.09224 2.08279 2.09414 2.09196 2.09709 2.06928 2.08271 2.13119 2.17670 1.99272 2.11377 2.06672 2.10579 2.11052 1.84391 1.88229 1.97147 1.90182 1.92833 1.93267 1.90355 1.86631 1.98385 1.86058 1.92608 1.91859 1.93267 1.94179 1.94234 1.87774 1.89335 1.87342 2.04752 2.20233 1.96049 2.12037 2.05568 1.89518 1.89588 1.86835 1.88706 1.95599 1.95968 1.90038 1.87028 1.97968 1.86133 1.92512 1.92255 1.93728 1.93834 1.93566 1.88263 1.88240 1.88531 3.14018 0.00416 -0.00143 -3.13745 -3.14036 0.00070 0.00125 -3.14087 -0.00006 -3.14158 3.14141 -0.00011 -0.00011 3.14110 -3.14158 -0.00037 0.00086 -3.14034 3.13687 -0.00433 0.00027 3.14027 -3.13583 0.00418 -0.00052 3.14099 -3.14159 -0.00007 -3.13855 0.00265 -3.12506 -0.00275 0.01502 3.13732 -0.34700 -2.37872 1.76288 2.81393 0.78221 -1.35938 0.00133 3.14137 3.12315 -0.02000 1.12227 3.12788 -1.03484 -3.09975 -1.09414 1.02632 -0.99098 1.01463 3.13509 -3.10675 1.08906 -0.99931 1.03164 -1.05574 3.13908 -1.01569 -3.10307 1.09175 -0.00111 -3.14101 -3.13340 0.00672 1.02263 -1.02571 3.13765 1.05113 3.05811 -1.09947 3.12722 -1.14899 0.97662 -1.02795 0.97903 3.10463 -1.02603 -3.12034 1.06622 3.12020 1.02589 -1.07073 1.07013 -1.02418 -3.12080 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00008 0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00003 -0.00012 -0.00001 -0.00010 -0.00004 -0.00007 -0.00006 0.00005 0.00002 0.00002 0.00007 0.00013 -0.00002 0.00004 0.00004 0.00006 0.00005 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00013 0.00014 0.00014 0.00003 -0.00003 0.00023 0.00029 -0.00048 -0.00050 -0.00048 0.00004 0.00007 0.00004 0.00007 0.00010 0.00007 0.00004 0.00007 0.00004 0.00016 0.00017 0.00016 0.00015 0.00016 0.00015 0.00013 0.00014 0.00013 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00008 0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00003 -0.00012 -0.00001 -0.00010 -0.00004 -0.00007 -0.00006 0.00005 0.00002 0.00002 0.00007 0.00013 -0.00002 0.00004 0.00004 0.00006 0.00005 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00013 0.00014 0.00014 0.00003 -0.00003 0.00023 0.00029 -0.00048 -0.00050 -0.00048 0.00004 0.00007 0.00004 0.00007 0.00010 0.00007 0.00004 0.00007 0.00004 0.00016 0.00017 0.00016 0.00015 0.00016 0.00015 0.00013 0.00014 0.00013 2.04454 2.65186 2.60950 2.61360 2.65913 2.04711 2.66039 2.77228 2.65457 4.03314 2.04579 2.60977 2.30382 2.66970 2.79724 2.60899 2.05725 2.05878 2.89625 2.06671 2.07072 2.89310 2.06541 2.06631 2.06442 2.43746 2.52664 2.74170 2.06596 2.06372 2.86846 2.06926 2.07040 2.89330 2.06832 2.06483 2.06391 2.06708 2.13652 2.07958 2.10396 2.10906 2.07017 2.11124 2.08511 2.08682 2.10816 2.09223 2.08280 2.09413 2.09196 2.09710 2.06930 2.08271 2.13118 2.17670 1.99272 2.11376 2.06670 2.10578 2.11053 1.84390 1.88229 1.97147 1.90185 1.92832 1.93266 1.90354 1.86630 1.98384 1.86061 1.92607 1.91860 1.93266 1.94178 1.94233 1.87775 1.89337 1.87343 2.04753 2.20233 1.96050 2.12035 2.05568 1.89521 1.89589 1.86836 1.88707 1.95597 1.95965 1.90040 1.87026 1.97967 1.86135 1.92512 1.92254 1.93726 1.93833 1.93567 1.88263 1.88241 1.88532 3.14017 0.00416 -0.00144 -3.13745 -3.14035 0.00070 0.00126 -3.14087 -0.00006 -3.14158 3.14140 -0.00011 -0.00011 3.14110 -3.14158 -0.00037 0.00087 -3.14033 3.13687 -0.00432 0.00032 3.14035 -3.13577 0.00426 -0.00052 3.14100 -3.14158 -0.00006 -3.13861 0.00258 -3.12509 -0.00287 0.01500 3.13722 -0.34704 -2.37879 1.76282 2.81398 0.78223 -1.35935 0.00140 3.14149 3.12314 -0.01996 1.12231 3.12793 -1.03480 -3.09973 -1.09410 1.02635 -0.99094 1.01469 3.13514 -3.10659 1.08922 -0.99915 1.03181 -1.05557 3.13925 -1.01556 -3.10293 1.09189 -0.00108 -3.14104 -3.13316 0.00700 1.02215 -1.02622 3.13717 1.05117 3.05817 -1.09943 3.12729 -1.14889 0.97669 -1.02791 0.97909 3.10467 -1.02587 -3.12017 1.06638 3.12035 1.02605 -1.07058 1.07026 -1.02404 -3.12067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001303 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.146106e-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 1.0819 1.4033 1.3809 1.3831 1.4072 1.0833 1.4078 1.467 1.4047 2.1342 1.0826 1.381 1.2191 1.4127 1.4802 1.3806 1.0887 1.0895 1.5326 1.0937 1.0958 1.531 1.093 1.0934 1.0924 1.2899 1.337 1.4509 1.0933 1.0921 1.5179 1.095 1.0956 1.5311 1.0945 1.0927 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 118.4355 122.4133 119.1513 120.5481 120.8402 118.6117 120.9661 119.4673 119.5659 120.7882 119.8766 119.3352 119.9852 119.8607 120.1541 118.5611 119.3307 122.1082 124.7157 114.1743 121.1099 118.4142 120.6527 120.9237 105.648 107.8475 112.9567 108.9663 110.4854 110.7337 109.0651 106.9317 113.666 106.6036 110.356 109.9273 110.7338 111.2564 111.2877 107.5867 108.4809 107.3391 117.3143 126.1841 112.3278 121.488 117.7816 108.5858 108.6261 107.0485 108.1207 112.0701 112.2812 108.884 107.1589 113.4274 106.6465 110.3015 110.1539 110.9977 111.0588 110.9053 107.8665 107.8537 108.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.919 0.2385 -0.082 -179.7625 -179.9292 0.0402 0.0719 -179.9587 -0.0033 -179.9991 179.9895 -0.0062 -0.0065 179.972 -179.9995 -0.021 0.0494 -179.9284 179.7295 -0.2483 0.0153 179.9245 -179.6697 0.2395 -0.03 179.9657 -179.9996 -0.0039 -179.8257 0.1519 -179.0525 -0.1574 0.8603 179.7554 -19.8817 -136.2906 101.0054 161.2263 44.8174 -77.8865 0.0764 179.987 178.9436 -1.1459 64.3013 179.2142 -59.2922 -177.6027 -62.6898 58.8038 -56.779 58.134 179.6275 -178.0035 62.3985 -57.2561 59.1087 -60.4893 179.8561 -58.1946 -177.7926 62.5528 -0.0635 -179.9665 -179.5303 0.385 58.5925 -58.769 179.7741 60.2251 175.2166 -62.9952 179.1765 -65.832 55.9562 -58.8974 56.0941 177.8823 -58.7873 -178.7825 61.0899 178.7744 58.7792 -61.3484 61.314 -58.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0375273372 0.000000 1.081928 0.000000 3.884327 2.802813 0.000000 2.141426 1.403296 2.419986 0.000000 2.163118 1.380888 2.414145 2.400824 0.000000 3.417110 2.421978 1.383053 2.783561 1.404742 0.000000 3.412337 2.446266 1.407162 1.407825 2.800319 2.423071 0.000000 4.312754 3.399336 2.139110 3.866140 2.161742 1.082587 3.403052 0.000000 4.967444 3.886050 1.083283 3.397045 3.403066 2.149992 2.147917 2.477420 0.000000 3.165868 3.065606 4.384491 4.386853 2.134232 3.076660 4.934448 3.133623 5.225110 0.000000 2.660186 2.479288 3.764934 1.467034 3.740738 4.250586 2.484417 5.333162 4.629154 5.533793 0.000000 2.544531 2.860099 4.798023 2.382349 4.237821 5.044718 3.621390 6.108641 5.736393 5.690528 1.219129 0.000000 4.051595 3.713258 4.148132 2.417750 4.817952 4.999042 2.740989 6.052574 4.759542 6.770481 1.412745 2.293885 0.000000 5.073118 4.960404 5.626693 3.789126 6.172879 6.459080 4.219860 7.520627 6.203213 8.018957 2.485373 2.759159 1.480230 0.000000 4.773636 4.883837 6.052043 3.930068 6.196244 6.698839 4.666311 7.778773 6.757414 7.863468 2.485251 2.273022 2.060473 1.088652 0.000000 5.866583 5.675797 6.031529 4.437443 6.819488 6.977139 4.655027 8.010030 6.486028 8.726781 3.265632 3.638695 2.089623 1.089466 1.772867 0.000000 5.870874 5.777219 6.356972 4.645267 6.956278 7.211244 4.999621 8.248387 6.870794 8.773062 3.430583 3.615965 2.511910 1.532619 2.168392 2.172122 0.000000 6.419581 6.156267 6.256389 4.916382 7.205746 7.254943 4.967169 8.241055 6.610286 9.132039 3.923538 4.378550 2.791309 2.154075 3.061323 2.476034 1.093663 0.000000 6.713522 6.715724 7.406903 5.623486 7.944905 8.252980 6.031477 9.300795 7.917696 9.710905 4.314996 4.307918 3.422639 2.127876 2.478519 2.452640 1.095782 1.755484 0.000000 5.362228 5.399648 6.341159 4.517336 6.571435 6.985695 5.086168 8.002165 6.969866 8.193839 3.413191 3.370544 3.048746 2.564455 2.813596 3.503861 1.530955 2.169049 2.165202 0.000000 6.293179 6.328029 7.148143 5.481641 7.436089 7.804868 5.957536 8.781535 7.710454 9.008977 4.469591 4.424880 4.054503 3.507121 3.803653 4.327607 2.173292 2.510445 2.499306 1.092973 0.000000 4.692910 4.614616 5.439830 3.767007 5.686257 6.046199 4.277840 7.031821 6.075967 7.330579 2.934040 3.114049 2.768582 2.854484 3.204917 3.843943 2.180195 2.527137 3.080858 1.093446 1.764204 0.000000 5.057621 5.311011 6.713032 4.626833 6.573546 7.192658 5.458226 8.228703 7.462003 8.015137 3.410599 2.977855 3.382284 2.815415 2.625365 3.813166 2.179831 3.082504 2.534858 1.092448 1.773418 1.760985 0.000000 4.579114 3.719331 2.406489 2.440489 4.181164 3.674445 1.381021 4.543608 2.614675 6.315127 2.867707 4.085639 2.381725 3.710282 4.426116 3.922309 4.409524 4.144369 5.405954 4.829425 5.633136 4.162045 5.404651 0.000000 4.756019 4.124244 3.566166 2.721585 4.921395 4.704474 2.281611 5.662765 3.896998 7.021631 2.427105 3.538801 1.380634 2.489515 3.319622 2.665411 3.234663 3.024760 4.175868 3.901895 4.742707 3.465925 4.491056 1.289859 0.000000 6.053424 5.458250 4.697545 4.054984 6.242594 5.930842 3.532429 6.832176 4.814689 8.351979 3.580360 4.551239 2.257509 2.649586 3.671857 2.404332 3.124635 2.593057 3.874429 4.170738 4.841458 3.984627 4.907564 2.291926 1.337024 0.000000 7.076236 6.331272 4.922100 4.964832 6.874372 6.275846 4.074281 7.024808 4.711487 9.008178 4.809987 5.878340 3.605225 4.095022 5.117503 3.741679 4.418065 3.672075 5.113760 5.411001 5.944105 5.134463 6.242636 2.693277 2.387668 1.450861 0.000000 7.069391 6.261076 4.626487 4.956378 6.679783 5.980919 3.944684 6.660333 4.317324 8.789768 4.992393 6.107006 3.929589 4.596499 5.520064 4.171876 5.199550 4.585692 5.905458 6.187661 6.826759 5.852491 6.926319 2.640664 2.657823 2.076372 1.093262 0.000000 7.075267 6.265330 4.623082 4.960992 6.681479 5.979164 3.944874 6.656826 4.309720 8.791933 4.998341 6.113256 3.935193 4.594309 5.629274 4.462493 4.700066 3.871225 5.503767 5.440543 5.874475 5.004163 6.350220 2.638390 2.659135 2.075989 1.092071 1.769324 0.000000 8.400758 7.729995 6.439998 6.338737 8.353408 7.791801 5.555715 8.540392 6.202815 10.487220 5.967864 6.914264 4.628534 4.677992 5.714889 4.100025 4.772887 3.910456 5.194919 5.966951 6.337637 5.922551 6.838969 4.179537 3.644765 2.387553 1.517917 2.178615 2.180301 0.000000 8.560586 7.958134 6.870961 6.567210 8.663404 8.189853 5.906046 8.979220 6.710676 10.781894 6.062513 6.921495 4.698786 4.549571 5.609374 4.086383 4.296765 3.322046 4.638734 5.443461 5.652591 5.492368 6.380505 4.570860 3.888018 2.617158 2.139865 3.067843 2.498094 1.095008 0.000000 9.191446 8.443965 6.848051 7.081579 8.934431 8.227204 6.144760 8.874533 6.444332 11.062394 6.867693 7.874623 5.580892 5.743279 6.786003 5.184696 5.800013 4.882723 6.236943 6.920033 7.230700 6.803460 7.833672 4.770288 4.472643 3.324318 2.117950 2.514975 2.454140 1.095611 1.756917 0.000000 8.785316 8.208772 7.184702 6.825562 8.936488 8.489045 6.205980 9.285059 7.041061 11.043575 6.279664 7.099564 4.921494 4.704200 5.602575 3.840823 5.052530 4.407208 5.250059 6.453020 6.915270 6.586857 7.174540 4.894925 4.182657 2.939520 2.548768 2.800891 3.505325 1.531060 2.169461 2.168045 0.000000 8.858582 8.233129 7.056675 6.895588 8.865716 8.347731 6.194697 9.084877 6.848750 10.945999 6.493599 7.362044 5.231364 5.203171 6.030720 4.309698 5.795934 5.234144 6.061880 7.171292 7.735380 7.220970 7.834371 4.933831 4.408655 3.346477 2.809531 2.618548 3.807634 2.177855 3.082500 2.527145 1.094511 0.000000 9.812086 9.262684 8.250883 7.873970 10.012298 9.564561 7.273843 10.353497 8.077962 12.121204 7.262004 8.022287 5.879757 5.493371 6.364524 4.600046 5.672184 4.993074 5.703550 7.103733 7.451389 7.338771 7.838914 5.950877 5.208759 3.922951 3.493719 3.803465 4.336870 2.177229 2.513059 2.510520 1.092666 1.767964 0.000000 8.198356 7.731216 7.079106 6.362978 8.591149 8.310918 5.956495 9.188031 7.101403 10.661146 5.629637 6.325597 4.271046 3.835083 4.657696 2.885141 4.279834 3.808672 4.387776 5.749505 6.275015 5.993350 6.371340 4.739772 3.809817 2.639156 2.824688 3.155090 3.835161 2.174939 2.526674 3.078828 1.092180 1.767428 1.767805 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:-1.9374,1.5103,-.5681;-1.6293,.518,-.2664;-.7442,-2.0262,.508;-.2562,.2361,-.1995;-2.5359,-.4735,.0526;-2.0978,-1.7503,.4417;.2039,-1.0367,.1882;-2.8176,-2.5198,.6901;-.391,-3.0058,.8064;-4.6295,-.0705,-.0426;.7131,1.2859,-.5319;.4198,2.4192,-.8722;2.0627,.8819,-.4258;3.1204,1.8749,-.7195;2.638,2.6516,-1.3104;3.8782,1.3849,-1.3298;3.7459,2.4737,.5451;4.2597,1.6826,1.0985;4.5182,3.1781,.2163;2.7387,3.1885,1.4497;3.24,3.6264,2.3166;1.9791,2.4958,1.8222;2.218,3.9844,.9122;1.5492,-1.3393,.2635;2.3842,-.4026,-.0347;3.7052,-.6044,.0094;4.1756,-1.921,.3973;3.7672,-2.6566,-.3009;3.7916,-2.1489,1.3939;5.6925,-1.8803,.3604;6.0439,-1.1195,1.0652;6.0509,-2.8453,.7357;6.2605,-1.6135,-1.0361;5.9336,-2.3802,-1.7456;7.3531,-1.6136,-1.0222;5.9275,-.6442,-1.4136; 0.6105520 0.0994034 0.0885835 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 -815.358780528815 -815.358780529 1 8.036675032628e+02 -4.714166952372e+03 1.684588488310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.03% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 3.32D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 7.41D+01 1.79D+00. 108 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 7.06D-01 1.34D-01. 108 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 3.91D-03 7.22D-03. 108 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 9.65D-06 2.88D-04. 96 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 1.48D-08 8.37D-06. 27 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 1.58D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 3.01D-14 1.00D-09 XBig12= 1.78D-14 1.78D-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 223.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.772 3.402 207.057 -2.365 -13.805 140.656 415.632 0.202 332.762 -2.245 -39.098 214.024 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47592.500S 2024-11-11T15:24:18.000 -19.18556 -19.10507 -14.38476 -14.31592 -10.32400 -10.29413 -10.24259 -10.23280 -10.23085 -10.21734 -10.20129 -10.19991 -10.19774 -10.19078 -10.18866 -10.17905 -10.17301 -10.16139 -1.12106 -1.06147 -0.98767 -0.93404 -0.87420 -0.81453 -0.80009 -0.78054 -0.77274 -0.72558 -0.71262 -0.68659 -0.66593 -0.64903 -0.61895 -0.60782 -0.60201 -0.58111 -0.55374 -0.52941 -0.51331 -0.50052 -0.48542 -0.47813 -0.46624 -0.45191 -0.45161 -0.45033 -0.44048 -0.43870 -0.43445 -0.41366 -0.40819 -0.39804 -0.39293 -0.38272 -0.37285 -0.36615 -0.36120 -0.35973 -0.35899 -0.35112 -0.34890 -0.33440 -0.29853 -0.29789 -0.28033 -0.27708 -0.27137 -0.26892 -0.22971 -0.06073 -0.04029 -0.03878 -0.00850 0.00584 0.00919 0.01108 0.01259 0.02199 0.02644 0.03027 0.03171 0.04177 0.04679 0.05080 0.05296 0.05437 0.06035 0.06392 0.06740 0.06972 0.07468 0.07821 0.07951 0.08485 0.09390 0.09581 0.09765 0.10028 0.10651 0.11086 0.11553 0.12041 0.12255 0.12501 0.13005 0.13284 0.13938 0.14395 0.14626 0.15048 0.15329 0.16083 0.16211 0.16412 0.16449 0.16652 0.16950 0.17230 0.17684 0.17936 0.18284 0.18877 0.19137 0.19479 0.19658 0.19918 0.20336 0.20606 0.20982 0.21434 0.21634 0.21830 0.22357 0.22719 0.22955 0.23176 0.23711 0.24061 0.24502 0.24703 0.24879 0.25159 0.25323 0.25542 0.26090 0.26438 0.26871 0.26996 0.27906 0.28254 0.28739 0.28858 0.29455 0.29725 0.30040 0.30392 0.30809 0.31347 0.31724 0.32351 0.32560 0.33626 0.34158 0.34355 0.34742 0.35218 0.36276 0.36719 0.36852 0.37733 0.38417 0.39930 0.40338 0.41346 0.42185 0.42338 0.42805 0.44048 0.44628 0.45025 0.46638 0.47282 0.47931 0.48297 0.49284 0.50119 0.50248 0.51382 0.51928 0.52150 0.53085 0.53991 0.54304 0.54736 0.55921 0.56982 0.57307 0.57912 0.58022 0.58705 0.59999 0.61041 0.61553 0.62038 0.62345 0.63206 0.63479 0.64508 0.64849 0.65201 0.65609 0.65803 0.66748 0.67604 0.68010 0.68645 0.69467 0.69650 0.70106 0.70851 0.71017 0.72096 0.72387 0.73115 0.73539 0.73750 0.74006 0.74962 0.75303 0.76460 0.77547 0.77781 0.78939 0.80290 0.80662 0.82312 0.83753 0.84960 0.86168 0.87494 0.89086 0.89580 0.90962 0.92873 0.93437 0.94566 0.95085 0.95575 0.96010 0.96491 0.96670 0.97745 0.98868 0.99671 1.00089 1.01722 1.02650 1.03323 1.03966 1.04397 1.06604 1.08278 1.08917 1.09804 1.10988 1.11981 1.13330 1.13670 1.14386 1.15752 1.16850 1.18739 1.20340 1.21239 1.22876 1.24325 1.25372 1.27821 1.28888 1.29317 1.30491 1.30978 1.34010 1.34115 1.36086 1.39911 1.41579 1.44086 1.44864 1.47020 1.48018 1.49460 1.50268 1.51040 1.51511 1.52353 1.52967 1.53012 1.53434 1.54044 1.55063 1.56082 1.57227 1.57645 1.58570 1.58714 1.59564 1.60096 1.60560 1.61307 1.61704 1.63353 1.63723 1.65010 1.65393 1.66721 1.67259 1.67598 1.68604 1.68921 1.70159 1.70538 1.72979 1.73759 1.74281 1.75144 1.75885 1.76563 1.77346 1.78237 1.79684 1.81127 1.82191 1.83167 1.85228 1.86082 1.86595 1.88587 1.88949 1.89939 1.90481 1.91155 1.92608 1.93597 1.95628 1.96413 1.98960 2.00242 2.01764 2.04368 2.04829 2.05007 2.07907 2.08141 2.09793 2.10080 2.11038 2.12523 2.12933 2.16224 2.17721 2.21641 2.22029 2.24171 2.24886 2.26687 2.27045 2.27941 2.29099 2.30045 2.32809 2.33151 2.34717 2.35837 2.37876 2.39211 2.40638 2.43843 2.45245 2.47634 2.48350 2.49434 2.50376 2.51576 2.52346 2.53099 2.54602 2.56495 2.57803 2.58892 2.59740 2.61332 2.61635 2.62679 2.63294 2.64675 2.65153 2.65876 2.66382 2.67974 2.69296 2.69376 2.70393 2.70579 2.70926 2.74027 2.74712 2.75113 2.75563 2.76056 2.77060 2.77264 2.78595 2.79067 2.81162 2.82179 2.83519 2.85216 2.85689 2.87342 2.88448 2.89607 2.91000 2.91360 2.93258 2.94250 2.96571 2.98328 2.98458 3.03046 3.06298 3.07345 3.07497 3.14055 3.15337 3.20353 3.20933 3.22432 3.24900 3.30756 3.32745 3.35646 3.36541 3.36848 3.38973 3.41123 3.48701 3.50525 3.56849 3.60047 3.62245 3.67761 3.71633 3.76659 3.77123 3.79714 3.80202 3.80798 3.81675 3.82389 3.82621 3.86433 3.93132 3.95254 3.95864 3.98181 4.02883 4.06617 4.11368 4.13646 4.14626 4.17509 4.30231 4.32005 4.32484 4.47485 4.82432 4.86485 4.93938 5.03433 5.10197 5.26384 5.33385 5.45533 5.79875 5.86717 12.15893 23.56361 23.83809 23.85032 23.87515 23.90431 23.91425 23.91609 23.92827 23.94070 23.98028 24.00248 24.02133 24.08294 24.15977 35.55589 35.73896 49.95751 50.07885 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 0.164769 -0.964708 -0.001155 1.204541 0.730577 -0.489397 -0.935672 0.145216 0.128516 0.230388 -0.403323 -0.284221 -0.026150 -0.143128 0.193132 0.165638 -0.148082 0.154363 0.141118 -0.487896 0.140676 0.143341 0.160072 -0.051804 0.042663 -0.099359 0.042977 0.171583 0.176847 -0.417019 0.156540 0.151948 -0.415944 0.136661 0.144110 0.142181 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 -0.799939 0.127361 1.204541 0.730577 -0.344181 -0.935672 0.230388 -0.403323 -0.284221 -0.026150 0.215641 0.147399 -0.043806 -0.051804 0.042663 -0.099359 0.391408 -0.108530 0.007007 -0.00000 1.72536117e+00 -9.25199098e-01 3.30625679e-01 3.22772008e+02 3.40192794e+00 2.07056757e+02 -2.36543675e+00 -1.38050085e+01 1.40655531e+02 -0.0007 -0.0003 0.0001 0.4226 0.9004 4.4283 23.5019 37.7807 50.3158 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 23.5004 37.7778 50.3154 53.0425 72.6230 85.6472 99.5619 132.1067 141.8371 149.6941 176.9953 186.7451 206.6452 236.0366 256.7859 287.9006 308.9789 341.7959 356.1038 379.2573 392.2095 434.7479 443.2382 445.4092 523.6464 543.1753 546.7653 597.8774 660.4077 701.3960 706.1701 731.4643 737.9413 782.4124 791.3161 809.7376 841.2971 868.1385 879.3535 887.8895 925.3136 930.5057 933.8332 945.0837 975.4179 984.1103 1048.8007 1066.4885 1079.2789 1094.4646 1112.8095 1123.3653 1151.0194 1170.8863 1180.9726 1204.9125 1242.9110 1270.9039 1278.4803 1293.2293 1309.5566 1315.8603 1329.6070 1348.8231 1371.3665 1384.2691 1384.6457 1408.5263 1419.1871 1424.8438 1430.6473 1455.0291 1482.5567 1490.9001 1491.8972 1497.2562 1501.2069 1502.4153 1508.1554 1509.0168 1516.1880 1583.3457 1629.5385 1639.3454 1736.5557 3025.2129 3025.5518 3025.7759 3029.4090 3044.0131 3059.7881 3062.2914 3085.9679 3088.7097 3090.8756 3097.4659 3102.8295 3103.1670 3137.6244 3183.9444 3199.6310 3206.8721 3.9805 4.2324 4.0157 2.8765 4.3117 4.3894 2.2487 4.9911 3.5844 6.3748 3.7472 1.8350 3.8066 1.9765 1.6683 2.2517 2.7902 4.5045 7.2673 3.3400 5.0993 2.7633 3.4722 3.0731 2.9642 7.4168 3.5409 6.0866 5.4004 4.5086 4.6978 8.4292 6.1798 1.4277 3.2560 1.6948 1.5790 2.8342 2.1880 2.5536 1.3835 1.3960 3.5087 1.9675 3.4810 1.3380 2.2519 2.1922 2.1781 2.2547 2.0538 2.0177 2.8495 1.8016 1.7917 2.5630 5.6927 1.7456 1.1543 1.4278 1.1727 1.5673 2.3929 5.7188 1.4939 1.5341 1.3070 1.3694 1.2691 1.3086 2.3430 2.3230 1.0742 1.1482 1.0710 1.0993 1.6561 1.2682 1.0656 1.0518 1.1651 7.6303 7.5303 8.9069 11.7676 1.0596 1.0634 1.0387 1.0356 1.0678 1.0909 1.0966 1.0646 1.1013 1.0990 1.1079 1.1020 1.1023 1.1061 1.0883 1.0954 1.0919 0.0013 0.0036 0.0060 0.0048 0.0134 0.0190 0.0131 0.0513 0.0425 0.0842 0.0692 0.0377 0.0958 0.0649 0.0648 0.1100 0.1569 0.3101 0.5430 0.2831 0.4622 0.3077 0.4019 0.3592 0.4789 1.2893 0.6237 1.2819 1.3877 1.3068 1.3803 2.6572 1.9828 0.5149 1.2013 0.6547 0.6584 1.2585 0.9969 1.1861 0.6979 0.7122 1.8027 1.0354 1.9513 0.7635 1.4594 1.4691 1.4948 1.5913 1.4985 1.5002 2.2243 1.4553 1.4723 2.1924 5.1814 1.6612 1.1117 1.4069 1.1849 1.5989 2.4924 6.1301 1.6553 1.7320 1.4764 1.6007 1.5060 1.5652 2.8254 2.8976 1.3911 1.5038 1.4045 1.4520 2.1989 1.6866 1.4280 1.4111 1.5780 11.2704 11.7812 14.1032 20.9082 5.7136 5.7351 5.6030 5.5995 5.8297 6.0176 6.0587 5.9735 6.1901 6.1861 6.2625 6.2512 6.2540 6.4158 6.5004 6.6073 6.6163 0.0290 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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 geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0664699999999 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oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction proquinazid CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(d,p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0375273372 0.000000 1.081928 0.000000 3.884327 2.802813 0.000000 2.141426 1.403296 2.419986 0.000000 2.163118 1.380888 2.414145 2.400824 0.000000 3.417110 2.421978 1.383053 2.783561 1.404742 0.000000 3.412337 2.446266 1.407162 1.407825 2.800319 2.423071 0.000000 4.312754 3.399336 2.139110 3.866140 2.161742 1.082587 3.403052 0.000000 4.967444 3.886050 1.083283 3.397045 3.403066 2.149992 2.147917 2.477420 0.000000 3.165868 3.065606 4.384491 4.386853 2.134232 3.076660 4.934448 3.133623 5.225110 0.000000 2.660186 2.479288 3.764934 1.467034 3.740738 4.250586 2.484417 5.333162 4.629154 5.533793 0.000000 2.544531 2.860099 4.798023 2.382349 4.237821 5.044718 3.621390 6.108641 5.736393 5.690528 1.219129 0.000000 4.051595 3.713258 4.148132 2.417750 4.817952 4.999042 2.740989 6.052574 4.759542 6.770481 1.412745 2.293885 0.000000 5.073118 4.960404 5.626693 3.789126 6.172879 6.459080 4.219860 7.520627 6.203213 8.018957 2.485373 2.759159 1.480230 0.000000 4.773636 4.883837 6.052043 3.930068 6.196244 6.698839 4.666311 7.778773 6.757414 7.863468 2.485251 2.273022 2.060473 1.088652 0.000000 5.866583 5.675797 6.031529 4.437443 6.819488 6.977139 4.655027 8.010030 6.486028 8.726781 3.265632 3.638695 2.089623 1.089466 1.772867 0.000000 5.870874 5.777219 6.356972 4.645267 6.956278 7.211244 4.999621 8.248387 6.870794 8.773062 3.430583 3.615965 2.511910 1.532619 2.168392 2.172122 0.000000 6.419581 6.156267 6.256389 4.916382 7.205746 7.254943 4.967169 8.241055 6.610286 9.132039 3.923538 4.378550 2.791309 2.154075 3.061323 2.476034 1.093663 0.000000 6.713522 6.715724 7.406903 5.623486 7.944905 8.252980 6.031477 9.300795 7.917696 9.710905 4.314996 4.307918 3.422639 2.127876 2.478519 2.452640 1.095782 1.755484 0.000000 5.362228 5.399648 6.341159 4.517336 6.571435 6.985695 5.086168 8.002165 6.969866 8.193839 3.413191 3.370544 3.048746 2.564455 2.813596 3.503861 1.530955 2.169049 2.165202 0.000000 6.293179 6.328029 7.148143 5.481641 7.436089 7.804868 5.957536 8.781535 7.710454 9.008977 4.469591 4.424880 4.054503 3.507121 3.803653 4.327607 2.173292 2.510445 2.499306 1.092973 0.000000 4.692910 4.614616 5.439830 3.767007 5.686257 6.046199 4.277840 7.031821 6.075967 7.330579 2.934040 3.114049 2.768582 2.854484 3.204917 3.843943 2.180195 2.527137 3.080858 1.093446 1.764204 0.000000 5.057621 5.311011 6.713032 4.626833 6.573546 7.192658 5.458226 8.228703 7.462003 8.015137 3.410599 2.977855 3.382284 2.815415 2.625365 3.813166 2.179831 3.082504 2.534858 1.092448 1.773418 1.760985 0.000000 4.579114 3.719331 2.406489 2.440489 4.181164 3.674445 1.381021 4.543608 2.614675 6.315127 2.867707 4.085639 2.381725 3.710282 4.426116 3.922309 4.409524 4.144369 5.405954 4.829425 5.633136 4.162045 5.404651 0.000000 4.756019 4.124244 3.566166 2.721585 4.921395 4.704474 2.281611 5.662765 3.896998 7.021631 2.427105 3.538801 1.380634 2.489515 3.319622 2.665411 3.234663 3.024760 4.175868 3.901895 4.742707 3.465925 4.491056 1.289859 0.000000 6.053424 5.458250 4.697545 4.054984 6.242594 5.930842 3.532429 6.832176 4.814689 8.351979 3.580360 4.551239 2.257509 2.649586 3.671857 2.404332 3.124635 2.593057 3.874429 4.170738 4.841458 3.984627 4.907564 2.291926 1.337024 0.000000 7.076236 6.331272 4.922100 4.964832 6.874372 6.275846 4.074281 7.024808 4.711487 9.008178 4.809987 5.878340 3.605225 4.095022 5.117503 3.741679 4.418065 3.672075 5.113760 5.411001 5.944105 5.134463 6.242636 2.693277 2.387668 1.450861 0.000000 7.069391 6.261076 4.626487 4.956378 6.679783 5.980919 3.944684 6.660333 4.317324 8.789768 4.992393 6.107006 3.929589 4.596499 5.520064 4.171876 5.199550 4.585692 5.905458 6.187661 6.826759 5.852491 6.926319 2.640664 2.657823 2.076372 1.093262 0.000000 7.075267 6.265330 4.623082 4.960992 6.681479 5.979164 3.944874 6.656826 4.309720 8.791933 4.998341 6.113256 3.935193 4.594309 5.629274 4.462493 4.700066 3.871225 5.503767 5.440543 5.874475 5.004163 6.350220 2.638390 2.659135 2.075989 1.092071 1.769324 0.000000 8.400758 7.729995 6.439998 6.338737 8.353408 7.791801 5.555715 8.540392 6.202815 10.487220 5.967864 6.914264 4.628534 4.677992 5.714889 4.100025 4.772887 3.910456 5.194919 5.966951 6.337637 5.922551 6.838969 4.179537 3.644765 2.387553 1.517917 2.178615 2.180301 0.000000 8.560586 7.958134 6.870961 6.567210 8.663404 8.189853 5.906046 8.979220 6.710676 10.781894 6.062513 6.921495 4.698786 4.549571 5.609374 4.086383 4.296765 3.322046 4.638734 5.443461 5.652591 5.492368 6.380505 4.570860 3.888018 2.617158 2.139865 3.067843 2.498094 1.095008 0.000000 9.191446 8.443965 6.848051 7.081579 8.934431 8.227204 6.144760 8.874533 6.444332 11.062394 6.867693 7.874623 5.580892 5.743279 6.786003 5.184696 5.800013 4.882723 6.236943 6.920033 7.230700 6.803460 7.833672 4.770288 4.472643 3.324318 2.117950 2.514975 2.454140 1.095611 1.756917 0.000000 8.785316 8.208772 7.184702 6.825562 8.936488 8.489045 6.205980 9.285059 7.041061 11.043575 6.279664 7.099564 4.921494 4.704200 5.602575 3.840823 5.052530 4.407208 5.250059 6.453020 6.915270 6.586857 7.174540 4.894925 4.182657 2.939520 2.548768 2.800891 3.505325 1.531060 2.169461 2.168045 0.000000 8.858582 8.233129 7.056675 6.895588 8.865716 8.347731 6.194697 9.084877 6.848750 10.945999 6.493599 7.362044 5.231364 5.203171 6.030720 4.309698 5.795934 5.234144 6.061880 7.171292 7.735380 7.220970 7.834371 4.933831 4.408655 3.346477 2.809531 2.618548 3.807634 2.177855 3.082500 2.527145 1.094511 0.000000 9.812086 9.262684 8.250883 7.873970 10.012298 9.564561 7.273843 10.353497 8.077962 12.121204 7.262004 8.022287 5.879757 5.493371 6.364524 4.600046 5.672184 4.993074 5.703550 7.103733 7.451389 7.338771 7.838914 5.950877 5.208759 3.922951 3.493719 3.803465 4.336870 2.177229 2.513059 2.510520 1.092666 1.767964 0.000000 8.198356 7.731216 7.079106 6.362978 8.591149 8.310918 5.956495 9.188031 7.101403 10.661146 5.629637 6.325597 4.271046 3.835083 4.657696 2.885141 4.279834 3.808672 4.387776 5.749505 6.275015 5.993350 6.371340 4.739772 3.809817 2.639156 2.824688 3.155090 3.835161 2.174939 2.526674 3.078828 1.092180 1.767428 1.767805 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:-1.9374,1.5103,-.5681;-1.6293,.518,-.2664;-.7442,-2.0262,.508;-.2562,.2361,-.1995;-2.5359,-.4735,.0526;-2.0978,-1.7503,.4417;.2039,-1.0367,.1882;-2.8176,-2.5198,.6901;-.391,-3.0058,.8064;-4.6295,-.0705,-.0426;.7131,1.2859,-.5319;.4198,2.4192,-.8722;2.0627,.8819,-.4258;3.1204,1.8749,-.7195;2.638,2.6516,-1.3104;3.8782,1.3849,-1.3298;3.7459,2.4737,.5451;4.2597,1.6826,1.0985;4.5182,3.1781,.2163;2.7387,3.1885,1.4497;3.24,3.6264,2.3166;1.9791,2.4958,1.8222;2.218,3.9844,.9122;1.5492,-1.3393,.2635;2.3842,-.4026,-.0347;3.7052,-.6044,.0094;4.1756,-1.921,.3973;3.7672,-2.6566,-.3009;3.7916,-2.1489,1.3939;5.6925,-1.8803,.3604;6.0439,-1.1195,1.0652;6.0509,-2.8453,.7357;6.2605,-1.6135,-1.0361;5.9336,-2.3802,-1.7456;7.3531,-1.6136,-1.0222;5.9275,-.6442,-1.4136; 0.6105520 0.0994034 0.0885835 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 -815.358780528796 -815.358780529 1 8.036675032065e+02 -4.714166952186e+03 1.684588488181e+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. PT400.500S 2024-11-11T15:24:35.000 -19.18556 -19.10507 -14.38476 -14.31592 -10.32400 -10.29413 -10.24259 -10.23280 -10.23085 -10.21734 -10.20129 -10.19991 -10.19774 -10.19078 -10.18866 -10.17905 -10.17301 -10.16139 -1.12106 -1.06147 -0.98767 -0.93404 -0.87420 -0.81453 -0.80009 -0.78054 -0.77274 -0.72558 -0.71262 -0.68659 -0.66593 -0.64903 -0.61895 -0.60782 -0.60201 -0.58111 -0.55374 -0.52941 -0.51331 -0.50052 -0.48542 -0.47813 -0.46624 -0.45191 -0.45161 -0.45033 -0.44048 -0.43870 -0.43445 -0.41366 -0.40819 -0.39804 -0.39293 -0.38272 -0.37285 -0.36615 -0.36120 -0.35973 -0.35899 -0.35112 -0.34890 -0.33440 -0.29853 -0.29789 -0.28033 -0.27708 -0.27137 -0.26892 -0.22971 -0.06073 -0.04029 -0.03878 -0.00850 0.00584 0.00919 0.01108 0.01259 0.02199 0.02644 0.03027 0.03171 0.04177 0.04679 0.05080 0.05296 0.05437 0.06035 0.06392 0.06740 0.06972 0.07468 0.07821 0.07951 0.08485 0.09390 0.09581 0.09765 0.10028 0.10651 0.11086 0.11553 0.12041 0.12255 0.12501 0.13005 0.13284 0.13938 0.14395 0.14626 0.15048 0.15329 0.16083 0.16211 0.16412 0.16449 0.16652 0.16950 0.17230 0.17684 0.17936 0.18284 0.18877 0.19137 0.19479 0.19658 0.19918 0.20336 0.20606 0.20982 0.21434 0.21634 0.21830 0.22357 0.22719 0.22955 0.23176 0.23711 0.24061 0.24502 0.24703 0.24879 0.25159 0.25323 0.25542 0.26090 0.26438 0.26871 0.26996 0.27906 0.28254 0.28739 0.28858 0.29455 0.29725 0.30040 0.30392 0.30809 0.31347 0.31724 0.32351 0.32560 0.33626 0.34158 0.34355 0.34742 0.35218 0.36276 0.36719 0.36852 0.37733 0.38417 0.39930 0.40338 0.41346 0.42185 0.42338 0.42805 0.44048 0.44628 0.45025 0.46638 0.47282 0.47931 0.48297 0.49284 0.50119 0.50248 0.51382 0.51928 0.52150 0.53085 0.53991 0.54304 0.54736 0.55921 0.56982 0.57307 0.57912 0.58022 0.58705 0.59999 0.61041 0.61553 0.62038 0.62345 0.63206 0.63479 0.64508 0.64849 0.65201 0.65609 0.65803 0.66748 0.67604 0.68010 0.68645 0.69467 0.69650 0.70106 0.70851 0.71017 0.72096 0.72387 0.73115 0.73539 0.73750 0.74006 0.74962 0.75303 0.76460 0.77547 0.77781 0.78939 0.80290 0.80662 0.82312 0.83753 0.84960 0.86168 0.87494 0.89086 0.89580 0.90962 0.92873 0.93437 0.94566 0.95085 0.95575 0.96010 0.96491 0.96670 0.97745 0.98868 0.99671 1.00089 1.01722 1.02650 1.03323 1.03966 1.04397 1.06604 1.08278 1.08917 1.09804 1.10988 1.11981 1.13330 1.13670 1.14386 1.15752 1.16850 1.18739 1.20340 1.21239 1.22876 1.24325 1.25372 1.27821 1.28888 1.29317 1.30491 1.30978 1.34010 1.34115 1.36086 1.39911 1.41579 1.44086 1.44864 1.47020 1.48018 1.49460 1.50268 1.51040 1.51511 1.52353 1.52967 1.53012 1.53434 1.54044 1.55063 1.56082 1.57227 1.57645 1.58570 1.58714 1.59564 1.60096 1.60560 1.61307 1.61704 1.63353 1.63723 1.65010 1.65393 1.66721 1.67259 1.67598 1.68604 1.68921 1.70159 1.70538 1.72979 1.73759 1.74281 1.75144 1.75885 1.76563 1.77346 1.78237 1.79684 1.81127 1.82191 1.83167 1.85228 1.86082 1.86595 1.88587 1.88949 1.89939 1.90481 1.91155 1.92608 1.93597 1.95628 1.96413 1.98960 2.00242 2.01764 2.04368 2.04829 2.05007 2.07907 2.08141 2.09793 2.10080 2.11038 2.12523 2.12933 2.16224 2.17721 2.21641 2.22029 2.24171 2.24886 2.26687 2.27045 2.27941 2.29099 2.30045 2.32809 2.33151 2.34717 2.35837 2.37876 2.39211 2.40638 2.43843 2.45245 2.47634 2.48350 2.49434 2.50376 2.51576 2.52346 2.53099 2.54602 2.56495 2.57803 2.58892 2.59740 2.61332 2.61635 2.62679 2.63294 2.64675 2.65153 2.65876 2.66382 2.67974 2.69296 2.69376 2.70393 2.70579 2.70926 2.74027 2.74712 2.75113 2.75563 2.76056 2.77060 2.77264 2.78595 2.79067 2.81162 2.82179 2.83519 2.85216 2.85689 2.87342 2.88448 2.89607 2.91000 2.91360 2.93258 2.94250 2.96571 2.98328 2.98458 3.03046 3.06298 3.07345 3.07497 3.14055 3.15337 3.20353 3.20933 3.22432 3.24900 3.30756 3.32745 3.35646 3.36541 3.36848 3.38973 3.41123 3.48701 3.50525 3.56849 3.60047 3.62245 3.67761 3.71633 3.76659 3.77123 3.79714 3.80202 3.80798 3.81675 3.82389 3.82621 3.86433 3.93132 3.95254 3.95864 3.98181 4.02883 4.06617 4.11368 4.13646 4.14626 4.17509 4.30231 4.32005 4.32484 4.47485 4.82432 4.86485 4.93938 5.03433 5.10197 5.26384 5.33385 5.45533 5.79875 5.86717 12.15893 23.56361 23.83809 23.85032 23.87515 23.90431 23.91425 23.91609 23.92827 23.94070 23.98028 24.00248 24.02133 24.08294 24.15977 35.55589 35.73896 49.95751 50.07885 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 0.164769 -0.964708 -0.001155 1.204541 0.730577 -0.489397 -0.935672 0.145216 0.128516 0.230388 -0.403323 -0.284221 -0.026150 -0.143128 0.193132 0.165638 -0.148082 0.154363 0.141118 -0.487896 0.140676 0.143341 0.160072 -0.051804 0.042663 -0.099359 0.042977 0.171583 0.176847 -0.417019 0.156540 0.151948 -0.415944 0.136661 0.144110 0.142181 0.00000 4.3854 -2.3516 0.8404 5.0466 -111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397 11.8341 -4.6899 -7.1442 -0.6126 -0.0554 0.3397 -219.5240 -29.3240 -6.1707 -81.2945 -13.5827 1.3462 -91.3919 -0.7130 9.8371 0.2732 -8590.2251 -2151.9912 -475.2202 -140.3858 49.3543 22.3653 -9.4554 20.3204 -5.2457 -1761.9779 -1627.4817 -444.1092 -35.4296 -1.1263 5.4569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-11-11T00:00:00.000 0 Wavefunction proquinazid CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3587805 RMSD=2.710e-09 Dipole=1.6293232,-1.0757697,0.3608383 Quadrupole=8.612672,-3.3935151,-5.219157,-1.4041054,0.795582,0.3039493 PG=C01 [X(C14H17I1N2O2)] 0 -1.3921167648 1.6758554294 -0.5494994801 0 -1.1762415081 0.6435076971 -0.308203836 0 -0.5280892684 -2.0106312314 0.3172590278 0 0.1657694951 0.2536193409 -0.1807970575 0 -2.170394702 -0.2967625921 -0.1227220587 0 -1.8512440303 -1.6282640945 0.1911986196 0 0.5072339012 -1.0755240616 0.133449307 0 -2.6389147704 -2.3568876756 0.3349914447 0 -0.2662693073 -3.0336007204 0.5590978166 0 -4.2190804145 0.2706106851 -0.3122509856 0 1.2273860068 1.2480504169 -0.3712369186 0 1.0388027245 2.4223409413 -0.6391071788 0 2.5347209283 0.7356573953 -0.2157457913 0 3.6776955824 1.6640340732 -0.366761932 0 3.2920254128 2.5165144311 -0.923267222 0 4.4371673996 1.1638055113 -0.9666866405 0 4.259738462 2.1189921792 0.9760562762 0 4.6781197843 1.2525530294 1.4959973202 0 5.1003515262 2.7847072701 0.7503771389 0 3.2487227065 2.8402370441 1.871308428 0 3.7217376889 3.1738363061 2.7984325268 0 2.4186836328 2.1819828791 2.1421614804 0 2.8227451401 3.7107678624 1.3671645571 0 1.8196289674 -1.4845403211 0.2658990678 0 2.7372479704 -0.5947793969 0.0925899035 0 4.0346377589 -0.8994293379 0.2002946167 0 4.38316163 -2.2728937577 0.5119432033 0 3.9702377783 -2.9220128965 -0.2648194712 0 3.9190346843 -2.5433747222 1.462756476 0 5.8982396233 -2.3453967268 0.5698584372 0 6.2558629562 -1.6673650479 1.3517932646 0 6.1613126042 -3.3597565511 0.8895946476 0 6.574656774 -2.0208928758 -0.7647959138 0 6.241318949 -2.7063277649 -1.550301207 0 7.6611362738 -2.1053151638 -0.6850844292 0 6.337361865 -1.0039883376 -1.08487905 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 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:-1.3921,1.6759,-.5495;-1.1762,.6435,-.3082;-.5281,-2.0106,.3173;.1658,.2536,-.1808;-2.1704,-.2968,-.1227;-1.8512,-1.6283,.1912;.5072,-1.0755,.1334;-2.6389,-2.3569,.335;-.2663,-3.0336,.5591;-4.2191,.2706,-.3123;1.2274,1.2481,-.3712;1.0388,2.4223,-.6391;2.5347,.7357,-.2157;3.6777,1.664,-.3668;3.292,2.5165,-.9233;4.4372,1.1638,-.9667;4.2597,2.119,.9761;4.6781,1.2526,1.496;5.1004,2.7847,.7504;3.2487,2.8402,1.8713;3.7217,3.1738,2.7984;2.4187,2.182,2.1422;2.8227,3.7108,1.3672;1.8196,-1.4845,.2659;2.7372,-.5948,.0926;4.0346,-.8994,.2003;4.3832,-2.2729,.5119;3.9702,-2.922,-.2648;3.919,-2.5434,1.4628;5.8982,-2.3454,.5699;6.2559,-1.6674,1.3518;6.1613,-3.3598,.8896;6.5747,-2.0209,-.7648;6.2413,-2.7063,-1.5503;7.6611,-2.1053,-.6851;6.3374,-1.004,-1.0849; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=1,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum proquinazid CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(d,p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0375273372 0.000000 1.081928 0.000000 3.884327 2.802813 0.000000 2.141426 1.403296 2.419986 0.000000 2.163118 1.380888 2.414145 2.400824 0.000000 3.417110 2.421978 1.383053 2.783561 1.404742 0.000000 3.412337 2.446266 1.407162 1.407825 2.800319 2.423071 0.000000 4.312754 3.399336 2.139110 3.866140 2.161742 1.082587 3.403052 0.000000 4.967444 3.886050 1.083283 3.397045 3.403066 2.149992 2.147917 2.477420 0.000000 3.165868 3.065606 4.384491 4.386853 2.134232 3.076660 4.934448 3.133623 5.225110 0.000000 2.660186 2.479288 3.764934 1.467034 3.740738 4.250586 2.484417 5.333162 4.629154 5.533793 0.000000 2.544531 2.860099 4.798023 2.382349 4.237821 5.044718 3.621390 6.108641 5.736393 5.690528 1.219129 0.000000 4.051595 3.713258 4.148132 2.417750 4.817952 4.999042 2.740989 6.052574 4.759542 6.770481 1.412745 2.293885 0.000000 5.073118 4.960404 5.626693 3.789126 6.172879 6.459080 4.219860 7.520627 6.203213 8.018957 2.485373 2.759159 1.480230 0.000000 4.773636 4.883837 6.052043 3.930068 6.196244 6.698839 4.666311 7.778773 6.757414 7.863468 2.485251 2.273022 2.060473 1.088652 0.000000 5.866583 5.675797 6.031529 4.437443 6.819488 6.977139 4.655027 8.010030 6.486028 8.726781 3.265632 3.638695 2.089623 1.089466 1.772867 0.000000 5.870874 5.777219 6.356972 4.645267 6.956278 7.211244 4.999621 8.248387 6.870794 8.773062 3.430583 3.615965 2.511910 1.532619 2.168392 2.172122 0.000000 6.419581 6.156267 6.256389 4.916382 7.205746 7.254943 4.967169 8.241055 6.610286 9.132039 3.923538 4.378550 2.791309 2.154075 3.061323 2.476034 1.093663 0.000000 6.713522 6.715724 7.406903 5.623486 7.944905 8.252980 6.031477 9.300795 7.917696 9.710905 4.314996 4.307918 3.422639 2.127876 2.478519 2.452640 1.095782 1.755484 0.000000 5.362228 5.399648 6.341159 4.517336 6.571435 6.985695 5.086168 8.002165 6.969866 8.193839 3.413191 3.370544 3.048746 2.564455 2.813596 3.503861 1.530955 2.169049 2.165202 0.000000 6.293179 6.328029 7.148143 5.481641 7.436089 7.804868 5.957536 8.781535 7.710454 9.008977 4.469591 4.424880 4.054503 3.507121 3.803653 4.327607 2.173292 2.510445 2.499306 1.092973 0.000000 4.692910 4.614616 5.439830 3.767007 5.686257 6.046199 4.277840 7.031821 6.075967 7.330579 2.934040 3.114049 2.768582 2.854484 3.204917 3.843943 2.180195 2.527137 3.080858 1.093446 1.764204 0.000000 5.057621 5.311011 6.713032 4.626833 6.573546 7.192658 5.458226 8.228703 7.462003 8.015137 3.410599 2.977855 3.382284 2.815415 2.625365 3.813166 2.179831 3.082504 2.534858 1.092448 1.773418 1.760985 0.000000 4.579114 3.719331 2.406489 2.440489 4.181164 3.674445 1.381021 4.543608 2.614675 6.315127 2.867707 4.085639 2.381725 3.710282 4.426116 3.922309 4.409524 4.144369 5.405954 4.829425 5.633136 4.162045 5.404651 0.000000 4.756019 4.124244 3.566166 2.721585 4.921395 4.704474 2.281611 5.662765 3.896998 7.021631 2.427105 3.538801 1.380634 2.489515 3.319622 2.665411 3.234663 3.024760 4.175868 3.901895 4.742707 3.465925 4.491056 1.289859 0.000000 6.053424 5.458250 4.697545 4.054984 6.242594 5.930842 3.532429 6.832176 4.814689 8.351979 3.580360 4.551239 2.257509 2.649586 3.671857 2.404332 3.124635 2.593057 3.874429 4.170738 4.841458 3.984627 4.907564 2.291926 1.337024 0.000000 7.076236 6.331272 4.922100 4.964832 6.874372 6.275846 4.074281 7.024808 4.711487 9.008178 4.809987 5.878340 3.605225 4.095022 5.117503 3.741679 4.418065 3.672075 5.113760 5.411001 5.944105 5.134463 6.242636 2.693277 2.387668 1.450861 0.000000 7.069391 6.261076 4.626487 4.956378 6.679783 5.980919 3.944684 6.660333 4.317324 8.789768 4.992393 6.107006 3.929589 4.596499 5.520064 4.171876 5.199550 4.585692 5.905458 6.187661 6.826759 5.852491 6.926319 2.640664 2.657823 2.076372 1.093262 0.000000 7.075267 6.265330 4.623082 4.960992 6.681479 5.979164 3.944874 6.656826 4.309720 8.791933 4.998341 6.113256 3.935193 4.594309 5.629274 4.462493 4.700066 3.871225 5.503767 5.440543 5.874475 5.004163 6.350220 2.638390 2.659135 2.075989 1.092071 1.769324 0.000000 8.400758 7.729995 6.439998 6.338737 8.353408 7.791801 5.555715 8.540392 6.202815 10.487220 5.967864 6.914264 4.628534 4.677992 5.714889 4.100025 4.772887 3.910456 5.194919 5.966951 6.337637 5.922551 6.838969 4.179537 3.644765 2.387553 1.517917 2.178615 2.180301 0.000000 8.560586 7.958134 6.870961 6.567210 8.663404 8.189853 5.906046 8.979220 6.710676 10.781894 6.062513 6.921495 4.698786 4.549571 5.609374 4.086383 4.296765 3.322046 4.638734 5.443461 5.652591 5.492368 6.380505 4.570860 3.888018 2.617158 2.139865 3.067843 2.498094 1.095008 0.000000 9.191446 8.443965 6.848051 7.081579 8.934431 8.227204 6.144760 8.874533 6.444332 11.062394 6.867693 7.874623 5.580892 5.743279 6.786003 5.184696 5.800013 4.882723 6.236943 6.920033 7.230700 6.803460 7.833672 4.770288 4.472643 3.324318 2.117950 2.514975 2.454140 1.095611 1.756917 0.000000 8.785316 8.208772 7.184702 6.825562 8.936488 8.489045 6.205980 9.285059 7.041061 11.043575 6.279664 7.099564 4.921494 4.704200 5.602575 3.840823 5.052530 4.407208 5.250059 6.453020 6.915270 6.586857 7.174540 4.894925 4.182657 2.939520 2.548768 2.800891 3.505325 1.531060 2.169461 2.168045 0.000000 8.858582 8.233129 7.056675 6.895588 8.865716 8.347731 6.194697 9.084877 6.848750 10.945999 6.493599 7.362044 5.231364 5.203171 6.030720 4.309698 5.795934 5.234144 6.061880 7.171292 7.735380 7.220970 7.834371 4.933831 4.408655 3.346477 2.809531 2.618548 3.807634 2.177855 3.082500 2.527145 1.094511 0.000000 9.812086 9.262684 8.250883 7.873970 10.012298 9.564561 7.273843 10.353497 8.077962 12.121204 7.262004 8.022287 5.879757 5.493371 6.364524 4.600046 5.672184 4.993074 5.703550 7.103733 7.451389 7.338771 7.838914 5.950877 5.208759 3.922951 3.493719 3.803465 4.336870 2.177229 2.513059 2.510520 1.092666 1.767964 0.000000 8.198356 7.731216 7.079106 6.362978 8.591149 8.310918 5.956495 9.188031 7.101403 10.661146 5.629637 6.325597 4.271046 3.835083 4.657696 2.885141 4.279834 3.808672 4.387776 5.749505 6.275015 5.993350 6.371340 4.739772 3.809817 2.639156 2.824688 3.155090 3.835161 2.174939 2.526674 3.078828 1.092180 1.767428 1.767805 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:-1.9374,1.5103,-.5681;-1.6293,.518,-.2664;-.7442,-2.0262,.508;-.2562,.2361,-.1995;-2.5359,-.4735,.0526;-2.0978,-1.7503,.4417;.2039,-1.0367,.1882;-2.8176,-2.5198,.6901;-.391,-3.0058,.8064;-4.6295,-.0705,-.0426;.7131,1.2859,-.5319;.4198,2.4192,-.8722;2.0627,.8819,-.4258;3.1204,1.8749,-.7195;2.638,2.6516,-1.3104;3.8782,1.3849,-1.3298;3.7459,2.4737,.5451;4.2597,1.6826,1.0985;4.5182,3.1781,.2163;2.7387,3.1885,1.4497;3.24,3.6264,2.3166;1.9791,2.4958,1.8222;2.218,3.9844,.9122;1.5492,-1.3393,.2635;2.3842,-.4026,-.0347;3.7052,-.6044,.0094;4.1756,-1.921,.3973;3.7672,-2.6566,-.3009;3.7916,-2.1489,1.3939;5.6925,-1.8803,.3604;6.0439,-1.1195,1.0652;6.0509,-2.8453,.7357;6.2605,-1.6135,-1.0361;5.9336,-2.3802,-1.7456;7.3531,-1.6136,-1.0222;5.9275,-.6442,-1.4136; 0.6105520 0.0994034 0.0885835 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 -815.358780528798 -815.358780529 1 8.036675032065e+02 -4.714166952186e+03 1.684588488181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246165132 LenY= 4245890032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0095 309.23 0.0415 0.000 66 71 0.14416 69 70 0.68526 -815.211435134 2 Singlet-A 4.2758 289.97 0.0004 0.000 69 72 0.69778 3 Singlet-A 4.6407 267.17 0.2874 0.000 66 70 -0.18990 69 71 0.66012 4 Singlet-A 4.7263 262.33 0.0067 0.000 65 70 0.65050 68 70 0.19626 5 Singlet-A 4.9590 250.02 0.0005 0.000 65 70 -0.19080 68 70 0.67475 6 Singlet-A 5.0832 243.91 0.0335 0.000 66 70 -0.12117 67 70 0.67497 7 Singlet-A 5.2244 237.32 0.0037 0.000 68 72 0.69992 8 Singlet-A 5.4360 228.08 0.0008 0.000 63 70 -0.13086 64 70 -0.14321 66 72 0.23102 67 72 0.59916 69 73 0.12704 9 Singlet-A 5.4495 227.51 0.0001 0.000 63 70 0.41530 64 70 0.46694 64 71 -0.11036 65 71 0.13267 67 72 0.19171 68 71 -0.11999 10 Singlet-A 5.4775 226.35 0.0003 0.000 68 71 0.68641 PT21132S 2024-11-11T15:39:55.000 -19.18556 -19.10507 -14.38476 -14.31592 -10.32400 -10.29413 -10.24259 -10.23280 -10.23085 -10.21734 -10.20129 -10.19991 -10.19774 -10.19078 -10.18866 -10.17905 -10.17301 -10.16139 -1.12106 -1.06147 -0.98767 -0.93404 -0.87420 -0.81453 -0.80009 -0.78054 -0.77274 -0.72558 -0.71262 -0.68659 -0.66593 -0.64903 -0.61895 -0.60782 -0.60201 -0.58111 -0.55374 -0.52941 -0.51331 -0.50052 -0.48542 -0.47813 -0.46624 -0.45191 -0.45161 -0.45033 -0.44048 -0.43870 -0.43445 -0.41366 -0.40819 -0.39804 -0.39293 -0.38272 -0.37285 -0.36615 -0.36120 -0.35973 -0.35899 -0.35112 -0.34890 -0.33440 -0.29853 -0.29789 -0.28033 -0.27708 -0.27137 -0.26892 -0.22971 -0.06073 -0.04029 -0.03878 -0.00850 0.00584 0.00919 0.01108 0.01259 0.02199 0.02644 0.03027 0.03171 0.04177 0.04679 0.05080 0.05296 0.05437 0.06035 0.06392 0.06740 0.06972 0.07468 0.07821 0.07951 0.08485 0.09390 0.09581 0.09765 0.10028 0.10651 0.11086 0.11553 0.12041 0.12255 0.12501 0.13005 0.13284 0.13938 0.14395 0.14626 0.15048 0.15329 0.16083 0.16211 0.16412 0.16449 0.16652 0.16950 0.17230 0.17684 0.17936 0.18284 0.18877 0.19137 0.19479 0.19658 0.19918 0.20336 0.20606 0.20982 0.21434 0.21634 0.21830 0.22357 0.22719 0.22955 0.23176 0.23711 0.24061 0.24502 0.24703 0.24879 0.25159 0.25323 0.25542 0.26090 0.26438 0.26871 0.26996 0.27906 0.28254 0.28739 0.28858 0.29455 0.29725 0.30040 0.30392 0.30809 0.31347 0.31724 0.32351 0.32560 0.33626 0.34158 0.34355 0.34742 0.35218 0.36276 0.36719 0.36852 0.37733 0.38417 0.39930 0.40338 0.41346 0.42185 0.42338 0.42805 0.44048 0.44628 0.45025 0.46638 0.47282 0.47931 0.48297 0.49284 0.50119 0.50248 0.51382 0.51928 0.52150 0.53085 0.53991 0.54304 0.54736 0.55921 0.56982 0.57307 0.57912 0.58022 0.58705 0.59999 0.61041 0.61553 0.62038 0.62345 0.63206 0.63479 0.64508 0.64849 0.65201 0.65609 0.65803 0.66748 0.67604 0.68010 0.68645 0.69467 0.69650 0.70106 0.70851 0.71017 0.72096 0.72387 0.73115 0.73539 0.73750 0.74006 0.74962 0.75303 0.76460 0.77547 0.77781 0.78939 0.80290 0.80662 0.82312 0.83753 0.84960 0.86168 0.87494 0.89086 0.89580 0.90962 0.92873 0.93437 0.94566 0.95085 0.95575 0.96010 0.96491 0.96670 0.97745 0.98868 0.99671 1.00089 1.01722 1.02650 1.03323 1.03966 1.04397 1.06604 1.08278 1.08917 1.09804 1.10988 1.11981 1.13330 1.13670 1.14386 1.15752 1.16850 1.18739 1.20340 1.21239 1.22876 1.24325 1.25372 1.27821 1.28888 1.29317 1.30491 1.30978 1.34010 1.34115 1.36086 1.39911 1.41579 1.44086 1.44864 1.47020 1.48018 1.49460 1.50268 1.51040 1.51511 1.52353 1.52967 1.53012 1.53434 1.54044 1.55063 1.56082 1.57227 1.57645 1.58570 1.58714 1.59564 1.60096 1.60560 1.61307 1.61704 1.63353 1.63723 1.65010 1.65393 1.66721 1.67259 1.67598 1.68604 1.68921 1.70159 1.70538 1.72979 1.73759 1.74281 1.75144 1.75885 1.76563 1.77346 1.78237 1.79684 1.81127 1.82191 1.83167 1.85228 1.86082 1.86595 1.88587 1.88949 1.89939 1.90481 1.91155 1.92608 1.93597 1.95628 1.96413 1.98960 2.00242 2.01764 2.04368 2.04829 2.05007 2.07907 2.08141 2.09793 2.10080 2.11038 2.12523 2.12933 2.16224 2.17721 2.21641 2.22029 2.24171 2.24886 2.26687 2.27045 2.27941 2.29099 2.30045 2.32809 2.33151 2.34717 2.35837 2.37876 2.39211 2.40638 2.43843 2.45245 2.47634 2.48350 2.49434 2.50376 2.51576 2.52346 2.53099 2.54602 2.56495 2.57803 2.58892 2.59740 2.61332 2.61635 2.62679 2.63294 2.64675 2.65153 2.65876 2.66382 2.67974 2.69296 2.69376 2.70393 2.70579 2.70926 2.74027 2.74712 2.75113 2.75563 2.76056 2.77060 2.77264 2.78595 2.79067 2.81162 2.82179 2.83519 2.85216 2.85689 2.87342 2.88448 2.89607 2.91000 2.91360 2.93258 2.94250 2.96571 2.98328 2.98458 3.03046 3.06298 3.07345 3.07497 3.14055 3.15337 3.20353 3.20933 3.22432 3.24900 3.30756 3.32745 3.35646 3.36541 3.36848 3.38973 3.41123 3.48701 3.50525 3.56849 3.60047 3.62245 3.67761 3.71633 3.76659 3.77123 3.79714 3.80202 3.80798 3.81675 3.82389 3.82621 3.86433 3.93132 3.95254 3.95864 3.98181 4.02883 4.06617 4.11368 4.13646 4.14626 4.17509 4.30231 4.32005 4.32484 4.47485 4.82432 4.86485 4.93938 5.03433 5.10197 5.26384 5.33385 5.45533 5.79875 5.86717 12.15893 23.56361 23.83809 23.85032 23.87515 23.90431 23.91425 23.91609 23.92827 23.94070 23.98028 24.00248 24.02133 24.08294 24.15977 35.55589 35.73896 49.95751 50.07885 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 0.164769 -0.964708 -0.001155 1.204541 0.730577 -0.489397 -0.935672 0.145216 0.128516 0.230388 -0.403323 -0.284221 -0.026150 -0.143128 0.193132 0.165638 -0.148082 0.154363 0.141118 -0.487896 0.140676 0.143341 0.160072 -0.051804 0.042663 -0.099359 0.042977 0.171583 0.176847 -0.417019 0.156540 0.151948 -0.415944 0.136661 0.144110 0.142181 -0.00000 4.3854 -2.3516 0.8404 5.0466 -111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397 11.8341 -4.6899 -7.1442 -0.6126 -0.0554 0.3397 -219.5240 -29.3240 -6.1707 -81.2945 -13.5827 1.3462 -91.3919 -0.7130 9.8371 0.2732 -8590.2251 -2151.9912 -475.2202 -140.3858 49.3543 22.3653 -9.4554 20.3204 -5.2457 -1761.9779 -1627.4817 -444.1092 -35.4296 -1.1263 5.4569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-11-11T00:00:00.000 0 Electronic spectrum proquinazid CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.3587805 RMSD=3.928e-09 PG=C01 [X(C14H17I1N2O2)] 0 -1.3921167648 1.6758554294 -0.5494994801 0 -1.1762415081 0.6435076971 -0.308203836 0 -0.5280892684 -2.0106312314 0.3172590278 0 0.1657694951 0.2536193409 -0.1807970575 0 -2.170394702 -0.2967625921 -0.1227220587 0 -1.8512440303 -1.6282640945 0.1911986196 0 0.5072339012 -1.0755240616 0.133449307 0 -2.6389147704 -2.3568876756 0.3349914447 0 -0.2662693073 -3.0336007204 0.5590978166 0 -4.2190804145 0.2706106851 -0.3122509856 0 1.2273860068 1.2480504169 -0.3712369186 0 1.0388027245 2.4223409413 -0.6391071788 0 2.5347209283 0.7356573953 -0.2157457913 0 3.6776955824 1.6640340732 -0.366761932 0 3.2920254128 2.5165144311 -0.923267222 0 4.4371673996 1.1638055113 -0.9666866405 0 4.259738462 2.1189921792 0.9760562762 0 4.6781197843 1.2525530294 1.4959973202 0 5.1003515262 2.7847072701 0.7503771389 0 3.2487227065 2.8402370441 1.871308428 0 3.7217376889 3.1738363061 2.7984325268 0 2.4186836328 2.1819828791 2.1421614804 0 2.8227451401 3.7107678624 1.3671645571 0 1.8196289674 -1.4845403211 0.2658990678 0 2.7372479704 -0.5947793969 0.0925899035 0 4.0346377589 -0.8994293379 0.2002946167 0 4.38316163 -2.2728937577 0.5119432033 0 3.9702377783 -2.9220128965 -0.2648194712 0 3.9190346843 -2.5433747222 1.462756476 0 5.8982396233 -2.3453967268 0.5698584372 0 6.2558629562 -1.6673650479 1.3517932646 0 6.1613126042 -3.3597565511 0.8895946476 0 6.574656774 -2.0208928758 -0.7647959138 0 6.241318949 -2.7063277649 -1.550301207 0 7.6611362738 -2.1053151638 -0.6850844292 0 6.337361865 -1.0039883376 -1.08487905 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 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:-1.3921,1.6759,-.5495;-1.1762,.6435,-.3082;-.5281,-2.0106,.3173;.1658,.2536,-.1808;-2.1704,-.2968,-.1227;-1.8512,-1.6283,.1912;.5072,-1.0755,.1334;-2.6389,-2.3569,.335;-.2663,-3.0336,.5591;-4.2191,.2706,-.3123;1.2274,1.2481,-.3712;1.0388,2.4223,-.6391;2.5347,.7357,-.2157;3.6777,1.664,-.3668;3.292,2.5165,-.9233;4.4372,1.1638,-.9667;4.2597,2.119,.9761;4.6781,1.2526,1.496;5.1004,2.7847,.7504;3.2487,2.8402,1.8713;3.7217,3.1738,2.7984;2.4187,2.182,2.1422;2.8227,3.7108,1.3672;1.8196,-1.4845,.2659;2.7372,-.5948,.0926;4.0346,-.8994,.2003;4.3832,-2.2729,.5119;3.9702,-2.922,-.2648;3.919,-2.5434,1.4628;5.8982,-2.3454,.5699;6.2559,-1.6674,1.3518;6.1613,-3.3598,.8896;6.5747,-2.0209,-.7648;6.2413,-2.7063,-1.5503;7.6611,-2.1053,-.6851;6.3374,-1.004,-1.0849; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point proquinazid CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 12 12 12 12 12 12 1 1 127 12 16 14 12 1 1 12 1 1 12 1 1 1 14 12 16 12 1 1 12 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 1 5 0 0 2 0 1 1 0 1 1 0 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 2 3 4 5 6 7 11 14 17 20 25 27 30 33 1 8 9 15 16 18 19 21 22 23 28 29 31 32 34 35 36 13 24 12 26 6-311+G(3df,2p) 10 LANL2DZ 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0375273372 0.000000 1.081928 0.000000 3.884327 2.802813 0.000000 2.141426 1.403296 2.419986 0.000000 2.163118 1.380888 2.414145 2.400824 0.000000 3.417110 2.421978 1.383053 2.783561 1.404742 0.000000 3.412337 2.446266 1.407162 1.407825 2.800319 2.423071 0.000000 4.312754 3.399336 2.139110 3.866140 2.161742 1.082587 3.403052 0.000000 4.967444 3.886050 1.083283 3.397045 3.403066 2.149992 2.147917 2.477420 0.000000 3.165868 3.065606 4.384491 4.386853 2.134232 3.076660 4.934448 3.133623 5.225110 0.000000 2.660186 2.479288 3.764934 1.467034 3.740738 4.250586 2.484417 5.333162 4.629154 5.533793 0.000000 2.544531 2.860099 4.798023 2.382349 4.237821 5.044718 3.621390 6.108641 5.736393 5.690528 1.219129 0.000000 4.051595 3.713258 4.148132 2.417750 4.817952 4.999042 2.740989 6.052574 4.759542 6.770481 1.412745 2.293885 0.000000 5.073118 4.960404 5.626693 3.789126 6.172879 6.459080 4.219860 7.520627 6.203213 8.018957 2.485373 2.759159 1.480230 0.000000 4.773636 4.883837 6.052043 3.930068 6.196244 6.698839 4.666311 7.778773 6.757414 7.863468 2.485251 2.273022 2.060473 1.088652 0.000000 5.866583 5.675797 6.031529 4.437443 6.819488 6.977139 4.655027 8.010030 6.486028 8.726781 3.265632 3.638695 2.089623 1.089466 1.772867 0.000000 5.870874 5.777219 6.356972 4.645267 6.956278 7.211244 4.999621 8.248387 6.870794 8.773062 3.430583 3.615965 2.511910 1.532619 2.168392 2.172122 0.000000 6.419581 6.156267 6.256389 4.916382 7.205746 7.254943 4.967169 8.241055 6.610286 9.132039 3.923538 4.378550 2.791309 2.154075 3.061323 2.476034 1.093663 0.000000 6.713522 6.715724 7.406903 5.623486 7.944905 8.252980 6.031477 9.300795 7.917696 9.710905 4.314996 4.307918 3.422639 2.127876 2.478519 2.452640 1.095782 1.755484 0.000000 5.362228 5.399648 6.341159 4.517336 6.571435 6.985695 5.086168 8.002165 6.969866 8.193839 3.413191 3.370544 3.048746 2.564455 2.813596 3.503861 1.530955 2.169049 2.165202 0.000000 6.293179 6.328029 7.148143 5.481641 7.436089 7.804868 5.957536 8.781535 7.710454 9.008977 4.469591 4.424880 4.054503 3.507121 3.803653 4.327607 2.173292 2.510445 2.499306 1.092973 0.000000 4.692910 4.614616 5.439830 3.767007 5.686257 6.046199 4.277840 7.031821 6.075967 7.330579 2.934040 3.114049 2.768582 2.854484 3.204917 3.843943 2.180195 2.527137 3.080858 1.093446 1.764204 0.000000 5.057621 5.311011 6.713032 4.626833 6.573546 7.192658 5.458226 8.228703 7.462003 8.015137 3.410599 2.977855 3.382284 2.815415 2.625365 3.813166 2.179831 3.082504 2.534858 1.092448 1.773418 1.760985 0.000000 4.579114 3.719331 2.406489 2.440489 4.181164 3.674445 1.381021 4.543608 2.614675 6.315127 2.867707 4.085639 2.381725 3.710282 4.426116 3.922309 4.409524 4.144369 5.405954 4.829425 5.633136 4.162045 5.404651 0.000000 4.756019 4.124244 3.566166 2.721585 4.921395 4.704474 2.281611 5.662765 3.896998 7.021631 2.427105 3.538801 1.380634 2.489515 3.319622 2.665411 3.234663 3.024760 4.175868 3.901895 4.742707 3.465925 4.491056 1.289859 0.000000 6.053424 5.458250 4.697545 4.054984 6.242594 5.930842 3.532429 6.832176 4.814689 8.351979 3.580360 4.551239 2.257509 2.649586 3.671857 2.404332 3.124635 2.593057 3.874429 4.170738 4.841458 3.984627 4.907564 2.291926 1.337024 0.000000 7.076236 6.331272 4.922100 4.964832 6.874372 6.275846 4.074281 7.024808 4.711487 9.008178 4.809987 5.878340 3.605225 4.095022 5.117503 3.741679 4.418065 3.672075 5.113760 5.411001 5.944105 5.134463 6.242636 2.693277 2.387668 1.450861 0.000000 7.069391 6.261076 4.626487 4.956378 6.679783 5.980919 3.944684 6.660333 4.317324 8.789768 4.992393 6.107006 3.929589 4.596499 5.520064 4.171876 5.199550 4.585692 5.905458 6.187661 6.826759 5.852491 6.926319 2.640664 2.657823 2.076372 1.093262 0.000000 7.075267 6.265330 4.623082 4.960992 6.681479 5.979164 3.944874 6.656826 4.309720 8.791933 4.998341 6.113256 3.935193 4.594309 5.629274 4.462493 4.700066 3.871225 5.503767 5.440543 5.874475 5.004163 6.350220 2.638390 2.659135 2.075989 1.092071 1.769324 0.000000 8.400758 7.729995 6.439998 6.338737 8.353408 7.791801 5.555715 8.540392 6.202815 10.487220 5.967864 6.914264 4.628534 4.677992 5.714889 4.100025 4.772887 3.910456 5.194919 5.966951 6.337637 5.922551 6.838969 4.179537 3.644765 2.387553 1.517917 2.178615 2.180301 0.000000 8.560586 7.958134 6.870961 6.567210 8.663404 8.189853 5.906046 8.979220 6.710676 10.781894 6.062513 6.921495 4.698786 4.549571 5.609374 4.086383 4.296765 3.322046 4.638734 5.443461 5.652591 5.492368 6.380505 4.570860 3.888018 2.617158 2.139865 3.067843 2.498094 1.095008 0.000000 9.191446 8.443965 6.848051 7.081579 8.934431 8.227204 6.144760 8.874533 6.444332 11.062394 6.867693 7.874623 5.580892 5.743279 6.786003 5.184696 5.800013 4.882723 6.236943 6.920033 7.230700 6.803460 7.833672 4.770288 4.472643 3.324318 2.117950 2.514975 2.454140 1.095611 1.756917 0.000000 8.785316 8.208772 7.184702 6.825562 8.936488 8.489045 6.205980 9.285059 7.041061 11.043575 6.279664 7.099564 4.921494 4.704200 5.602575 3.840823 5.052530 4.407208 5.250059 6.453020 6.915270 6.586857 7.174540 4.894925 4.182657 2.939520 2.548768 2.800891 3.505325 1.531060 2.169461 2.168045 0.000000 8.858582 8.233129 7.056675 6.895588 8.865716 8.347731 6.194697 9.084877 6.848750 10.945999 6.493599 7.362044 5.231364 5.203171 6.030720 4.309698 5.795934 5.234144 6.061880 7.171292 7.735380 7.220970 7.834371 4.933831 4.408655 3.346477 2.809531 2.618548 3.807634 2.177855 3.082500 2.527145 1.094511 0.000000 9.812086 9.262684 8.250883 7.873970 10.012298 9.564561 7.273843 10.353497 8.077962 12.121204 7.262004 8.022287 5.879757 5.493371 6.364524 4.600046 5.672184 4.993074 5.703550 7.103733 7.451389 7.338771 7.838914 5.950877 5.208759 3.922951 3.493719 3.803465 4.336870 2.177229 2.513059 2.510520 1.092666 1.767964 0.000000 8.198356 7.731216 7.079106 6.362978 8.591149 8.310918 5.956495 9.188031 7.101403 10.661146 5.629637 6.325597 4.271046 3.835083 4.657696 2.885141 4.279834 3.808672 4.387776 5.749505 6.275015 5.993350 6.371340 4.739772 3.809817 2.639156 2.824688 3.155090 3.835161 2.174939 2.526674 3.078828 1.092180 1.767428 1.767805 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:-1.9374,1.5103,-.5681;-1.6293,.518,-.2664;-.7442,-2.0262,.508;-.2562,.2361,-.1995;-2.5359,-.4735,.0526;-2.0978,-1.7503,.4417;.2039,-1.0367,.1882;-2.8176,-2.5198,.6901;-.391,-3.0058,.8064;-4.6295,-.0705,-.0426;.7131,1.2859,-.5319;.4198,2.4192,-.8722;2.0627,.8819,-.4258;3.1204,1.8749,-.7195;2.638,2.6516,-1.3104;3.8782,1.3849,-1.3298;3.7459,2.4737,.5451;4.2597,1.6826,1.0985;4.5182,3.1781,.2163;2.7387,3.1885,1.4497;3.24,3.6264,2.3166;1.9791,2.4958,1.8222;2.218,3.9844,.9122;1.5492,-1.3393,.2635;2.3842,-.4026,-.0347;3.7052,-.6044,.0094;4.1756,-1.921,.3973;3.7672,-2.6566,-.3009;3.7916,-2.1489,1.3939;5.6925,-1.8803,.3604;6.0439,-1.1195,1.0652;6.0509,-2.8453,.7357;6.2605,-1.6135,-1.0361;5.9336,-2.3802,-1.7456;7.3531,-1.6136,-1.0222;5.9275,-.6442,-1.4136; 0.6105520 0.0994034 0.0885835 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 -815.363255114432 -815.416711448657 -0.053456334225 -815.416556890809 0.000154557848 -815.417025520371 -0.000468629562 -815.417062550826 -0.000037030455 -815.417067668519 -0.000005117693 -815.417068127185 -0.000000458665 -815.417068197176 -0.000000069991 -815.417068206706 -0.000000009530 -815.417068207559 -0.000000000853 -815.417068207631 -0.000000000072 -815.417068207672 -0.000000000041 -815.417068207748 -0.000000000076 -815.417068207758 -0.000000000010 -815.417068208 14 8.034309928313e+02 -4.714266503566e+03 1.684866262257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244814764 LenY= 4243870952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.64233 2.65175 2.66610 2.69207 2.70953 2.71329 2.72742 2.74193 2.74678 2.75348 2.76146 2.77061 2.77990 2.79845 2.80714 2.81840 2.82983 2.83450 2.85324 2.85560 2.85744 2.86670 2.88006 2.88402 2.89191 2.89814 2.91392 2.91435 2.92535 2.92727 2.92990 2.93638 2.94292 2.95869 2.96466 2.97882 2.98200 2.99091 3.01098 3.01990 3.03088 3.03907 3.04626 3.04912 3.05597 3.06803 3.07523 3.08712 3.08905 3.10858 3.12130 3.13083 3.14007 3.15470 3.16621 3.17232 3.17575 3.18505 3.19707 3.20208 3.20590 3.21221 3.21699 3.22721 3.22989 3.24172 3.24508 3.26507 3.26691 3.27243 3.28519 3.29930 3.30271 3.31648 3.32067 3.32263 3.32440 3.33244 3.34868 3.35571 3.36238 3.37144 3.38131 3.38984 3.39790 3.41177 3.41580 3.43247 3.44463 3.47359 3.47831 3.48551 3.50756 3.51626 3.52886 3.53917 3.54516 3.57307 3.57794 3.58838 3.59171 3.59869 3.60874 3.61206 3.63701 3.65490 3.66190 3.67165 3.68767 3.69175 3.71210 3.72171 3.73917 3.75309 3.76116 3.77202 3.78253 3.79161 3.79654 3.80642 3.82770 3.83398 3.84737 3.86085 3.86833 3.87674 3.88904 3.90169 3.90958 3.92008 3.93902 3.95391 3.98135 3.98977 3.99744 4.02704 4.04554 4.07714 4.07949 4.09588 4.12092 4.12693 4.13067 4.14136 4.15769 4.16442 4.18961 4.19668 4.20718 4.23454 4.23904 4.24913 4.26543 4.26952 4.29148 4.29255 4.30573 4.31803 4.32624 4.33006 4.33236 4.33450 4.34155 4.34945 4.36345 4.36730 4.37840 4.38515 4.38940 4.39398 4.40369 4.41172 4.43230 4.43772 4.45346 4.46118 4.47411 4.47846 4.48452 4.51025 4.52207 4.53331 4.53475 4.55544 4.56271 4.57348 4.57905 4.59869 4.60972 4.62103 4.63033 4.63689 4.63785 4.65047 4.66341 4.67800 4.68423 4.69134 4.71961 4.72745 4.74154 4.76067 4.76297 4.78186 4.79531 4.80619 4.82909 4.85168 4.89068 4.89897 4.92071 4.94185 4.96927 4.99688 5.01621 5.04963 5.12352 5.15296 5.18179 5.19997 5.25444 5.28200 5.29932 5.32426 5.33893 5.39253 5.40385 5.40620 5.41943 5.47842 5.48667 5.52264 5.55084 5.57747 5.58945 5.60822 5.63327 5.66192 5.67468 5.74355 5.75898 5.76870 5.78772 5.79287 5.79673 5.80297 5.81882 5.83107 5.85480 5.90128 5.90702 5.93147 5.98467 6.00740 6.04292 6.06812 6.09845 6.16644 6.33216 6.41160 6.51805 6.54916 6.76109 6.85582 7.01069 7.04253 7.04772 7.09871 7.11513 7.14713 7.16725 7.17313 7.18706 7.18991 7.21106 7.23411 7.24563 7.29067 7.29754 7.30821 7.32157 7.32980 7.34483 7.35213 7.36607 7.37889 7.40615 7.41850 7.43233 7.44232 7.44449 7.48119 7.49810 7.51684 7.52601 7.54621 7.58452 7.59706 7.64050 7.67650 7.68947 7.69748 7.72221 7.72767 7.76345 7.78857 7.84357 7.88394 7.90437 7.91875 7.94033 7.96717 8.00708 8.02348 8.03452 8.04400 8.06855 8.08660 8.11331 8.17539 8.18517 8.23656 8.24897 8.28964 8.31789 8.35143 8.38830 8.39398 8.40887 8.42371 8.48007 8.51597 8.52429 8.62149 8.75877 9.37603 10.41000 10.55176 10.57980 10.59877 10.74269 10.90544 11.16845 11.20520 11.47361 11.65741 12.75280 14.43381 14.45552 14.49593 14.55856 14.56434 14.69396 14.87434 15.03904 15.11003 15.16420 24.04189 24.22633 24.27950 24.39183 24.42697 24.51549 24.52482 24.91101 24.98840 25.15662 25.22029 25.36844 25.41980 25.77024 36.12159 36.41518 50.31299 50.49075 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 0.155359 -0.734869 -0.066721 0.874913 -0.426686 0.050592 0.221772 0.127735 0.136317 0.362690 0.451203 -0.845663 -0.650468 -0.072534 0.180600 0.160657 -0.100340 0.171560 0.130467 -0.568302 0.137844 0.164736 0.168347 -1.056853 1.099468 -0.442482 0.132318 0.173154 0.162642 -0.306240 0.156321 0.136299 -0.550138 0.154598 0.144489 0.167214 -0.00000 4.4352 -2.2786 0.8096 5.0516 -110.6863 -127.6860 -129.8523 -0.6875 -0.0802 0.4688 12.0552 -4.9445 -7.1107 -0.6875 -0.0802 0.4688 -219.9232 -28.0503 -6.3974 -81.1474 -13.1750 0.9466 -91.5649 -0.7044 9.4559 0.2992 -8554.6827 -2149.8936 -474.0123 -142.5433 48.5287 22.1502 -8.5712 19.7122 -5.5063 -1762.4358 -1623.8556 -443.4705 -33.3564 -1.0625 5.2881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-11-11T00:00:00.000 0 Single Point proquinazid CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-815.4170682 RMSD=2.306e-09 Dipole=1.6516708,-1.0477969,0.3522353 Quadrupole=8.7682719,-3.5853998,-5.1828721,-1.490219,0.7862952,0.379615 PG=C01 [X(C14H17I1N2O2)] 0 -1.3921167648 1.6758554294 -0.5494994801 0 -1.1762415081 0.6435076971 -0.308203836 0 -0.5280892684 -2.0106312314 0.3172590278 0 0.1657694951 0.2536193409 -0.1807970575 0 -2.170394702 -0.2967625921 -0.1227220587 0 -1.8512440303 -1.6282640945 0.1911986196 0 0.5072339012 -1.0755240616 0.133449307 0 -2.6389147704 -2.3568876756 0.3349914447 0 -0.2662693073 -3.0336007204 0.5590978166 0 -4.2190804145 0.2706106851 -0.3122509856 0 1.2273860068 1.2480504169 -0.3712369186 0 1.0388027245 2.4223409413 -0.6391071788 0 2.5347209283 0.7356573953 -0.2157457913 0 3.6776955824 1.6640340732 -0.366761932 0 3.2920254128 2.5165144311 -0.923267222 0 4.4371673996 1.1638055113 -0.9666866405 0 4.259738462 2.1189921792 0.9760562762 0 4.6781197843 1.2525530294 1.4959973202 0 5.1003515262 2.7847072701 0.7503771389 0 3.2487227065 2.8402370441 1.871308428 0 3.7217376889 3.1738363061 2.7984325268 0 2.4186836328 2.1819828791 2.1421614804 0 2.8227451401 3.7107678624 1.3671645571 0 1.8196289674 -1.4845403211 0.2658990678 0 2.7372479704 -0.5947793969 0.0925899035 0 4.0346377589 -0.8994293379 0.2002946167 0 4.38316163 -2.2728937577 0.5119432033 0 3.9702377783 -2.9220128965 -0.2648194712 0 3.9190346843 -2.5433747222 1.462756476 0 5.8982396233 -2.3453967268 0.5698584372 0 6.2558629562 -1.6673650479 1.3517932646 0 6.1613126042 -3.3597565511 0.8895946476 0 6.574656774 -2.0208928758 -0.7647959138 0 6.241318949 -2.7063277649 -1.550301207 0 7.6611362738 -2.1053151638 -0.6850844292 0 6.337361865 -1.0039883376 -1.08487905