Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF24 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266782/Gau-10135.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266782/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2084 1.3298 1.4165 1.2186 1.4033 1.3795 1.434 1.4456 1.3337 1.0201 1.3783 1.3461 1.0115 1.3023 1.3607 1.5233 1.5232 1.0955 1.0941 1.0892 1.0941 1.3942 1.3858 1.5218 1.0927 1.0941 1.3811 1.3893 1.0764 1.3867 1.0816 1.0912 1.09 1.0913 1.3908 1.0814 1.0813 1.0908 1.0908 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.7146 108.7088 123.2329 128.0484 122.6458 119.6649 117.6313 110.6921 129.5083 119.7996 118.8315 113.7946 109.7363 107.7842 109.6552 109.731 105.8199 111.4787 108.6005 109.6417 110.3338 109.7787 106.8913 106.4613 133.2261 120.3123 112.4891 109.5822 109.2814 109.454 109.7851 106.0435 106.9481 130.536 122.5158 107.1897 123.4458 129.3644 118.5789 126.5731 114.848 117.3254 121.6838 120.9908 117.0893 121.3838 121.527 111.2559 111.4231 111.433 107.5029 107.483 107.5343 121.9854 118.635 119.3796 120.7718 119.4625 119.7656 122.5801 109.68 127.7397 111.9822 111.9768 105.8663 108.4809 109.2254 109.2369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.0827 -179.932 -60.8716 61.2372 -179.8117 -0.0032 179.7775 178.9363 -1.2829 0.0488 -179.8563 -178.8248 1.2701 -1.6575 178.301 177.067 -2.9745 -131.6177 -9.8533 106.6101 45.545 167.3094 -76.2271 -2.6642 177.3811 -179.8815 0.1638 0.0755 -179.8466 -179.9017 0.1762 -0.0773 179.8202 179.9024 -0.2001 -179.783 0.3343 179.9553 0.1158 61.8486 -58.9065 -176.4586 -61.4322 177.8127 60.2606 -176.2189 63.026 -54.5261 177.3736 -60.6303 55.1685 -59.3014 62.6947 178.4935 56.5247 178.5208 -65.6804 -0.0425 179.8874 -179.8574 0.0724 -179.7797 0.3099 -0.0233 -179.9337 59.6264 179.5792 -60.3078 -62.4423 57.5105 177.6235 -178.4538 -58.5009 61.6121 179.8643 -0.1153 -0.0475 179.973 -0.0473 179.9988 179.8638 -0.0901 -0.0238 179.9957 179.9557 -0.0248 0.0725 -179.9471 -179.9739 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 591 A 570 A 900 591 1697.8499387541 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.32D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.92D-07 NBFU= 568 Berny optimization. local minimum Step number 30 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00232 0.00361 0.00403 0.00453 0.00570 0.01481 0.01577 0.01975 0.02096 0.02135 0.02168 0.02207 0.02220 0.02232 0.02240 0.02253 0.02285 0.02303 0.02404 0.02438 0.02619 0.03177 0.03587 0.03624 0.04204 0.04617 0.04887 0.05015 0.05496 0.05540 0.05580 0.05827 0.08453 0.08601 0.09499 0.10236 0.10736 0.12090 0.12277 0.12310 0.12894 0.13785 0.15600 0.15877 0.15990 0.15999 0.16000 0.16006 0.16008 0.16015 0.16026 0.16113 0.16308 0.21561 0.21732 0.21956 0.21986 0.22582 0.23434 0.24048 0.24418 0.24563 0.24931 0.25049 0.25110 0.25151 0.26401 0.29412 0.30039 0.30357 0.33088 0.33784 0.34209 0.34343 0.34362 0.34425 0.34658 0.34698 0.34719 0.34825 0.34873 0.35070 0.35259 0.35754 0.35819 0.35833 0.35877 0.36565 0.37888 0.39911 0.40386 0.43611 0.43750 0.44316 0.45534 0.45815 0.46501 0.47030 0.47843 0.48188 0.49112 0.51393 0.53733 0.57249 0.58983 0.60584 0.84653 0.93345 0.97806 0.99917 -6.11092400e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29941 2.54764 2.71475 2.32304 2.67550 2.63378 2.74168 2.75833 2.53797 1.93281 2.62562 2.56709 1.91844 2.47908 2.58595 2.89842 2.89442 2.07359 2.07325 2.06156 2.06698 2.65109 2.62933 2.89309 2.06920 2.07022 2.62196 2.63921 2.03698 2.63527 2.04665 2.06899 2.06619 2.06896 2.64334 2.04750 2.04743 2.06290 2.06291 2.05643 2.01848 1.89318 2.15309 2.23683 2.12729 2.10403 2.04669 1.93178 2.27290 2.07851 2.06798 1.98658 1.90503 1.88310 1.91391 1.91356 1.85703 1.96743 1.87960 1.88106 1.92817 1.92150 1.88336 1.86205 2.31614 2.10499 1.96508 1.90783 1.90590 1.91122 1.92019 1.85004 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07357 2.20774 2.00184 2.04647 2.10644 2.13028 2.04410 2.11448 2.12460 1.93902 1.94393 1.94056 1.88021 1.87725 1.87993 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23320 1.93202 1.93205 1.83849 1.90236 1.92931 1.92933 -0.00100 3.14063 -1.05540 1.05609 -3.14123 0.00189 3.14065 3.13004 -0.01439 -0.00152 3.13813 -3.12883 0.01082 -0.03151 3.10317 3.09387 -0.05464 -1.79278 0.33862 2.36638 1.23655 -2.91523 -0.88747 -0.06390 3.08522 -3.09675 0.05237 0.00062 -3.13990 -3.13885 0.00381 0.00056 -3.13895 3.14030 0.00079 -3.13799 0.00121 3.13941 -0.00214 1.11130 -0.99249 -3.07092 -1.03304 -3.13683 1.06793 -3.04411 1.13528 -0.94315 3.14005 -1.01494 1.00177 -1.00366 1.12454 3.14125 1.02922 -3.12577 -1.10906 -0.00153 3.13911 -3.14070 -0.00006 -3.13856 0.00490 -0.00012 -3.13985 1.04429 3.14046 -1.04588 -1.08199 1.01419 3.11103 -3.10868 -1.01251 1.08434 3.14071 -0.00075 0.00033 -3.14113 0.00003 -3.14113 3.13974 -0.00143 -0.00041 3.14128 3.14104 -0.00045 0.00025 -3.14145 3.14140 -0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00000 0.00001 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 2.29941 2.54765 2.71475 2.32303 2.67550 2.63379 2.74168 2.75834 2.53798 1.93281 2.62562 2.56709 1.91844 2.47908 2.58595 2.89842 2.89442 2.07359 2.07325 2.06155 2.06698 2.65109 2.62933 2.89309 2.06920 2.07022 2.62195 2.63921 2.03698 2.63527 2.04665 2.06899 2.06619 2.06896 2.64333 2.04750 2.04743 2.06290 2.06291 2.05643 2.01847 1.89318 2.15309 2.23683 2.12728 2.10402 2.04669 1.93178 2.27290 2.07850 2.06798 1.98658 1.90503 1.88311 1.91390 1.91355 1.85703 1.96742 1.87960 1.88106 1.92818 1.92150 1.88336 1.86205 2.31613 2.10500 1.96508 1.90783 1.90590 1.91122 1.92019 1.85004 1.86698 2.28231 2.13390 1.87079 2.15726 2.25513 2.07358 2.20774 2.00185 2.04647 2.10643 2.13029 2.04410 2.11448 2.12460 1.93902 1.94392 1.94055 1.88022 1.87725 1.87993 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13083 1.91914 2.23321 1.93202 1.93205 1.83849 1.90236 1.92931 1.92933 -0.00100 3.14063 -1.05547 1.05602 -3.14130 0.00189 3.14068 3.13020 -0.01419 -0.00154 3.13812 -3.12902 0.01064 -0.03157 3.10309 3.09400 -0.05452 -1.79276 0.33864 2.36641 1.23649 -2.91529 -0.88752 -0.06395 3.08519 -3.09672 0.05242 0.00059 -3.13993 -3.13886 0.00380 0.00059 -3.13893 3.14031 0.00080 -3.13797 0.00124 3.13948 -0.00208 1.11130 -0.99248 -3.07092 -1.03304 -3.13682 1.06792 -3.04412 1.13529 -0.94315 3.14000 -1.01499 1.00173 -1.00371 1.12448 3.14120 1.02916 -3.12583 -1.10911 -0.00151 3.13913 -3.14071 -0.00008 -3.13859 0.00486 -0.00011 -3.13985 1.04421 3.14038 -1.04596 -1.08206 1.01411 3.11096 -3.10876 -1.01259 1.08426 3.14072 -0.00074 0.00034 -3.14113 0.00003 -3.14113 3.13974 -0.00142 -0.00042 3.14128 3.14105 -0.00044 0.00025 -3.14145 3.14140 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000403 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104262e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4596 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0973 1.0971 1.0909 1.0938 1.4029 1.3914 1.531 1.095 1.0955 1.3875 1.3966 1.0779 1.3945 1.083 1.0949 1.0934 1.0948 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6502 108.471 123.3627 128.161 121.8845 120.5518 117.2666 110.6828 130.2275 119.0897 118.4866 113.8226 109.15 107.8939 109.6587 109.6386 106.3999 112.7252 107.6933 107.777 110.4759 110.0936 107.9084 106.6877 132.7048 120.6073 112.591 109.3103 109.2 109.5046 110.0188 105.9995 106.9699 130.7664 122.2637 107.1885 123.6021 129.2093 118.8071 126.4944 114.6972 117.254 120.6898 122.0561 117.1185 121.1507 121.7308 111.0978 111.3787 111.1856 107.7284 107.5584 107.7121 121.8615 118.74 119.3985 120.895 119.3912 119.7138 122.0879 109.9589 127.9532 110.6965 110.6983 105.3376 108.9972 110.5413 110.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.0575 179.9447 -60.4701 60.5095 -179.9791 0.1085 179.9459 179.3383 -0.8244 -0.0872 179.8016 -179.269 0.6197 -1.8053 177.7988 177.2656 -3.1304 -102.719 19.4012 135.5837 70.8493 -167.0305 -50.848 -3.6612 176.7704 -177.4308 3.0007 0.0357 -179.903 -179.8428 0.2185 0.0321 -179.8483 179.9259 0.0455 -179.7933 0.0695 179.875 -0.1227 63.673 -56.8655 -175.9505 -59.1888 -179.7272 61.1877 -174.4148 65.0467 -54.0383 179.9117 -58.1516 57.3974 -57.5054 64.4312 179.9803 58.9698 -179.0936 -63.5446 -0.0874 179.8577 -179.9486 -0.0035 -179.8261 0.2806 -0.007 -179.9004 59.8333 179.9351 -59.9243 -61.9932 58.1086 178.2491 -178.1141 -58.0123 62.1283 179.9495 -0.0429 0.0188 -179.9736 0.0018 -179.9734 179.8936 -0.0817 -0.0238 179.9821 179.9686 -0.0255 0.0141 -179.9918 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359597849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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2.568307 5.513151 0.000000 4.169435 5.487955 4.033718 2.261273 4.592871 1.389419 3.541164 6.757045 5.993400 1.402894 6.528675 0.000000 3.615542 3.446904 2.756301 1.393737 2.876524 1.358446 1.311874 5.051667 4.330608 2.279779 5.188786 2.260339 0.000000 1.216793 5.060844 5.187171 1.450837 1.343038 3.631941 3.016598 3.411533 2.450566 2.523633 3.470689 3.657443 2.558557 0.000000 2.882640 7.082796 6.151971 2.571491 4.484434 3.566155 4.874747 6.371595 5.544017 1.391379 5.910964 2.427289 3.652683 3.163056 0.000000 5.243265 6.674420 4.946492 3.591812 5.942609 2.524517 4.863427 8.068091 7.314792 2.443633 7.725053 1.387479 3.618320 4.919381 2.852078 0.000000 5.021131 7.019343 8.004861 5.855010 4.482438 7.422103 6.096384 2.547823 3.928972 6.781553 1.530955 7.687126 6.347632 4.928160 7.182264 8.835608 0.000000 4.263058 8.026090 6.769477 3.762253 5.841608 4.111411 5.887690 7.736719 6.937775 2.380374 7.196929 2.745433 4.592296 4.538361 1.396607 2.429919 8.389092 0.000000 5.256711 7.858806 6.272461 4.158675 6.454087 3.721233 5.889678 8.482748 7.705860 2.772579 8.000172 2.373551 4.585918 5.255378 2.443273 1.394523 9.134891 1.398793 0.000000 5.579176 1.348154 1.229298 3.615463 4.007698 2.827290 1.368427 5.684326 5.218205 4.561517 6.157811 4.182766 2.303490 4.382468 5.946571 5.334932 7.035569 6.791442 6.544000 0.000000 7.691251 1.436582 2.635266 5.917239 5.777414 5.092519 3.549987 6.892648 6.667092 6.918755 7.592983 6.476710 4.653108 6.475265 8.302388 7.524585 8.191113 9.134192 8.803554 2.357545 0.000000 4.441624 4.832143 6.277216 4.751784 2.738124 6.216480 4.248595 1.097297 2.158874 6.053143 2.163531 6.833229 4.920299 3.830925 6.827963 8.175925 2.773293 8.161367 8.753323 5.118844 6.054926 0.000000 4.521050 6.418792 7.811466 5.586958 3.410068 7.406141 5.620006 1.097116 2.142475 6.778780 2.163141 7.797968 6.096787 4.333539 7.271381 9.103657 2.784332 8.647451 9.464919 6.645154 7.678068 1.757134 0.000000 2.441995 6.241150 7.107401 3.960598 2.070894 6.064157 4.774008 2.171002 1.090928 4.988297 2.804224 6.179464 4.837513 2.529398 5.299487 7.417584 4.231495 6.687265 7.615929 6.053485 7.653784 3.068385 2.511563 0.000000 3.709437 5.177619 6.488956 4.367770 2.074094 6.109039 4.260363 2.168318 1.093800 5.652957 3.504527 6.588004 4.773865 3.216710 6.310166 7.931198 4.712210 7.690691 8.399840 5.320835 6.502947 2.500811 2.435789 1.766456 0.000000 3.111310 5.744824 6.341920 3.717923 2.744619 5.377764 4.325722 2.157351 2.796933 4.627377 1.094975 5.561922 4.330865 2.891013 5.107600 6.734069 2.159215 6.347412 7.057275 5.440197 7.054942 2.516871 3.064258 3.115688 3.808002 0.000000 3.237568 7.127026 7.861652 4.745148 3.420056 6.720496 5.678328 2.156334 2.789640 5.550799 1.095511 6.717469 5.634413 3.538835 5.697577 7.840520 2.166163 6.971681 7.930946 6.893557 8.483618 3.064112 2.509213 2.580669 3.768832 1.749395 0.000000 3.160384 3.320011 4.172234 2.452823 1.022800 3.787622 1.861473 2.928344 2.166667 3.868442 3.621774 4.490077 2.429563 2.026945 4.910834 5.876591 4.847640 6.187983 6.593977 3.067537 4.755048 2.775462 3.873782 2.996901 2.460592 3.189181 4.181422 0.000000 2.294223 7.511585 6.860407 2.903999 4.305170 4.394675 5.288670 5.957073 5.127544 2.151472 5.454400 3.407206 4.197824 2.971655 1.077926 3.929984 6.761814 2.170358 3.427112 6.490334 8.814994 6.566029 6.758224 4.698750 5.936754 4.793359 5.066586 4.933625 0.000000 6.243949 6.820476 4.851229 4.414789 6.726645 2.857738 5.269035 8.861628 8.142350 3.425958 8.557299 2.157020 4.144880 5.812211 3.935072 1.083040 9.605634 3.419898 2.169405 5.475135 7.485297 8.867916 9.919155 8.331393 8.706115 7.538661 8.755888 6.529638 5.012953 0.000000 5.564635 6.461304 7.560695 6.001965 4.649306 7.317160 5.838217 2.812269 4.246519 7.010613 2.179283 7.755175 6.254677 5.242869 7.589532 8.930931 1.094864 8.777590 9.380994 6.603782 7.520724 2.590012 3.146158 4.784189 4.914023 2.523030 3.081399 4.783493 7.304770 9.607452 0.000000 5.296105 7.697059 8.449735 6.160693 5.139269 7.667758 6.638803 3.500841 4.742446 6.900700 2.181670 7.795627 6.724526 5.340415 7.167850 8.831703 1.093378 8.270837 9.029713 7.581430 8.852821 3.779731 3.788114 4.914742 5.625251 2.501825 2.509332 5.544212 6.743309 9.605731 1.767271 0.000000 5.643867 7.731134 8.890485 6.699873 5.087603 8.369061 6.915196 2.814299 4.247540 7.664220 2.180369 8.635877 7.233405 5.636431 8.009187 9.806494 1.094846 9.250174 10.067570 7.860079 8.889986 3.130434 2.604270 4.457543 4.889277 3.077018 2.533130 5.507090 7.495592 10.604628 1.766540 1.767074 0.000000 4.769703 9.065083 7.851737 4.683626 6.598918 5.193243 6.900189 8.354481 7.567934 3.362946 7.729001 3.828851 5.620672 5.263184 2.140016 3.404006 8.897652 1.083488 2.149070 7.849686 10.198486 8.876725 9.201122 7.185190 8.348373 6.947754 7.369368 7.050719 2.489962 4.308157 9.383292 8.703249 9.709357 0.000000 6.278957 8.800472 7.084177 5.240302 7.536963 4.643645 6.901182 9.545269 8.779921 3.855877 9.013735 3.360772 5.609712 6.330238 3.416143 2.145127 10.109234 2.152413 1.083452 7.467573 9.669622 9.819573 10.523607 8.662298 9.475826 8.064500 8.916645 7.670628 4.313952 2.495955 10.360680 9.944095 11.049755 2.467690 0.000000 8.070914 2.089000 2.630746 6.188810 6.256756 5.149785 3.913384 7.634397 7.223900 7.083621 8.372344 6.522988 4.883016 6.861577 8.465644 7.476328 9.086423 9.210846 8.786895 2.661785 1.091639 6.872163 8.425186 8.152854 7.001274 7.806138 9.198636 5.252166 9.041870 7.348139 8.477616 9.746339 9.790629 10.281803 9.602645 0.000000 8.055672 2.089029 2.630588 6.187815 6.267489 5.149041 3.914150 7.297325 7.214826 7.081243 7.813319 6.521005 4.882925 6.857017 8.462798 7.474200 8.286863 9.207860 8.784190 2.662096 1.091647 6.432646 8.134302 8.198730 7.184587 7.192093 8.741129 5.264529 9.038556 7.346499 7.551282 8.848049 9.054584 10.278503 9.599849 1.777415 0.000000 8.197854 2.018659 3.694145 6.624639 6.123223 6.044969 4.242574 6.924685 6.807663 7.734096 7.757683 7.413434 5.454416 6.992680 9.098475 8.519731 8.252901 10.013095 9.766187 3.233573 1.088214 6.007353 7.590839 7.842899 6.523172 7.354252 8.689399 5.113807 9.525871 8.530802 7.524616 8.995294 8.848299 11.062035 10.663137 1.791517 1.791536 0.000000 5.465050 3.909380 1.984817 3.169773 4.920834 1.015193 2.684437 7.003784 6.367949 3.241280 7.049372 2.187009 2.053522 4.537635 4.524214 2.963905 8.052248 4.921075 4.306525 2.573183 4.592354 6.739705 8.064545 6.887691 6.745939 6.099934 7.539389 4.358978 5.392236 2.922574 7.828747 8.317594 9.011757 6.002126 5.099422 4.548573 4.547999 5.620263 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976813 0.2474182 0.1488007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 8.33141785e-02 6.65471151e-01 1.44808549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006457215 -0.015138912 -0.002252368 0.013097097 -0.004844374 -0.002811761 -0.009606757 0.013859915 0.004629374 0.000011007 -0.003551118 -0.000903552 0.005171724 0.003234580 -0.000938870 -0.003490511 0.010296208 0.003118002 0.007575980 -0.003084020 -0.001861945 0.002782252 0.000246052 -0.001099110 0.003178796 -0.005367459 -0.003762877 -0.003645944 -0.003265861 -0.000537685 -0.001876973 -0.000327363 0.001463460 -0.004557471 0.002066585 0.001080699 0.003436105 0.001136524 -0.000215279 0.002866806 0.003216100 0.000007926 0.000316751 -0.005978173 -0.001639834 -0.001863133 0.005071373 0.001530911 0.001863332 -0.000144817 0.002629075 -0.003798291 -0.003809392 -0.000606151 -0.005405440 0.001412289 0.000923195 -0.003230359 -0.007836920 -0.001345597 0.006881164 0.010916737 0.002130898 0.000263490 0.001674751 -0.000034471 0.001000430 -0.001376700 -0.000338247 -0.002015930 -0.000467020 0.000446004 0.000186107 0.000451997 -0.001693167 -0.001137600 0.001248514 -0.000083735 -0.000835821 -0.001646346 -0.000127257 -0.000323992 0.002359619 0.000973835 0.002054712 -0.000353040 -0.000277245 0.000209460 0.001225652 0.000292970 0.001063647 0.002133713 -0.000370184 -0.000564920 -0.000351529 0.002352247 0.001383585 -0.001750876 -0.000853629 -0.001121166 -0.001144581 -0.000176805 -0.001526994 0.000343737 0.000247987 -0.002334115 -0.000504282 -0.001202559 -0.002059815 -0.001177028 0.001246205 0.001390127 -0.001102288 -0.000435825 0.001119876 0.002327759 0.000495364 0.015138912 0.003756148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.398791451264 -989.398792296366 -0.000000845102 -989.398792295586 0.000000000781 -989.398792306576 -0.000000010991 -989.398792306922 -0.000000000346 -989.398792307154 -0.000000000231 -989.398792307236 -0.000000000082 -989.398792307194 0.000000000042 -989.398792307 8 9.853578351129e+02 -5.680220075859e+03 2.019139956131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT69977.100S Wed Mar 16 10:38:03 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.333132 -0.064417 -0.321548 -0.223224 -0.214390 -0.281353 -0.605697 -0.226405 -0.077700 1.072831 -0.058065 0.354962 0.426922 -0.114829 -0.572170 -0.686216 -0.607447 -0.432625 -0.182721 0.131026 -0.094942 0.148497 0.142036 0.177903 0.154457 0.146376 0.142729 0.407477 0.169362 0.118436 0.133494 0.137784 0.132256 0.129953 0.129046 0.155064 0.155473 0.154723 0.376075 -0.00000 -19.16873 -19.11167 -19.10073 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19619 -10.18940 -10.18882 -10.18544 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05212 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 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0.24543 0.25248 0.25546 0.26034 0.26275 0.26522 0.26696 0.27111 0.27432 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31705 0.32197 0.32372 0.33077 0.33360 0.34128 0.34483 0.34975 0.35111 0.35446 0.35985 0.36467 0.38029 0.38600 0.38932 0.39684 0.40348 0.40873 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45061 0.45913 0.46987 0.47047 0.47318 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52552 0.53129 0.53541 0.54209 0.54958 0.55519 0.56082 0.56848 0.57479 0.57648 0.57805 0.58879 0.59998 0.60344 0.60601 0.61424 0.61820 0.62644 0.63512 0.63990 0.64296 0.64385 0.65573 0.65946 0.66839 0.67074 0.67856 0.68660 0.68788 0.69619 0.69824 0.70466 0.71116 0.71388 0.71943 0.72424 0.73019 0.73429 0.73758 0.74259 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78142 0.80239 0.81012 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87772 0.88634 0.90202 0.90936 0.91679 0.92207 0.92403 0.94260 0.95086 0.96257 0.96739 0.97897 0.98227 0.99054 0.99917 1.00731 1.01328 1.01978 1.02301 1.02910 1.03406 1.04616 1.06249 1.06724 1.07153 1.08132 1.09012 1.09456 1.10607 1.11951 1.12261 1.12740 1.14194 1.14903 1.15349 1.16473 1.18003 1.18965 1.19223 1.19573 1.22051 1.23512 1.24095 1.25520 1.27734 1.29137 1.29879 1.31098 1.32223 1.33236 1.34850 1.35838 1.36586 1.38016 1.38917 1.39874 1.41303 1.42755 1.43392 1.45519 1.46453 1.46790 1.49455 1.50882 1.51386 1.52138 1.52872 1.54043 1.54372 1.54495 1.54738 1.55579 1.55801 1.56361 1.56732 1.57141 1.58987 1.60006 1.60300 1.61051 1.62268 1.62752 1.63777 1.64728 1.64859 1.65767 1.67492 1.68315 1.68641 1.68879 1.69203 1.70300 1.71780 1.72454 1.73580 1.73944 1.74335 1.74554 1.75014 1.75812 1.78842 1.79917 1.81298 1.82021 1.83524 1.84692 1.86491 1.86677 1.87109 1.87444 1.88492 1.89060 1.89503 1.90981 1.91274 1.92555 1.93985 1.94535 1.95244 1.97490 1.98385 2.00283 2.00858 2.02635 2.04102 2.05590 2.05944 2.08024 2.10012 2.10464 2.11354 2.13331 2.14020 2.14300 2.17190 2.17971 2.19715 2.20273 2.20546 2.21103 2.22683 2.25056 2.27361 2.28930 2.30407 2.31169 2.32733 2.33793 2.35094 2.38443 2.38955 2.41203 2.41891 2.42755 2.43215 2.43457 2.45993 2.47214 2.48236 2.49166 2.51255 2.51793 2.52709 2.53806 2.54051 2.54431 2.54998 2.56454 2.58064 2.59268 2.60511 2.61814 2.62297 2.63310 2.64734 2.65184 2.67058 2.67236 2.69217 2.70522 2.70810 2.71496 2.72078 2.72763 2.73247 2.74657 2.75239 2.76115 2.77053 2.78287 2.78768 2.80466 2.81282 2.81560 2.82048 2.82570 2.84066 2.84377 2.86416 2.86962 2.87687 2.88934 2.90156 2.90898 2.92005 2.92376 2.94273 2.95725 2.96050 2.96745 2.98442 3.00140 3.01001 3.03445 3.04348 3.05433 3.07074 3.08261 3.11969 3.14196 3.20407 3.21719 3.24969 3.26120 3.31002 3.32177 3.35801 3.36379 3.37238 3.39871 3.41456 3.43887 3.46510 3.49329 3.52646 3.54741 3.56862 3.61600 3.63816 3.65103 3.66860 3.71373 3.75023 3.76958 3.78545 3.81022 3.81987 3.82459 3.84089 3.86251 3.87419 3.89762 3.90004 3.92303 3.93796 3.96569 3.97090 4.03056 4.05029 4.06328 4.09816 4.11974 4.12854 4.21487 4.21938 4.34873 4.46725 4.70336 4.78090 4.83672 4.89081 4.95176 4.97848 5.04493 5.09289 5.10251 5.18184 5.27582 5.33984 5.35237 5.44352 5.71393 5.84049 5.89702 23.61687 23.82286 23.85615 23.87604 23.88540 23.90971 23.91291 23.93165 23.94577 23.96191 23.97957 24.05766 24.09300 24.18146 35.52161 35.64497 35.69815 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323836 -0.083244 -0.319279 -0.167315 -0.227176 -0.288452 -0.590830 -0.165600 -0.123104 1.042068 -0.104171 0.346764 0.430748 -0.175801 -0.541980 -0.673721 -0.581827 -0.450993 -0.177822 0.129373 -0.083104 0.146085 0.140003 0.175273 0.153296 0.148498 0.152782 0.407447 0.170796 0.120619 0.132810 0.138766 0.132391 0.132186 0.131033 0.156706 0.156715 0.155961 0.377936 -0.00000 -1.33690672e-01 5.64755846e-01 1.85044016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3398 1.4355 0.4703 1.5483 -109.8781 -123.1916 -127.0517 4.1253 -3.8962 -1.2215 10.1623 -3.1511 -7.0112 4.1253 -3.8962 -1.2215 -28.9543 82.3539 -8.0842 21.5736 -4.5951 2.7042 13.8329 16.3216 1.1514 4.4811 -5044.1492 -3700.7856 -640.2375 20.5793 -157.4124 249.4610 -14.1036 -13.6413 18.9096 -1466.3094 -1033.9844 -796.0922 28.4799 12.1686 -17.4780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3987923 2.752E-9 1.747E-6 8.5064045,-3.2167992,-5.2896053,-0.407478,-2.823411,-0.1193505 C01 [X(C14H18N4O3)] 0.0366463 0.5876251 0.156261 -0.000000440 -0.000003604 -0.000001507 0.000003241 -0.000002596 -0.000002575 0.000001777 -0.000002018 0.000000103 0.000002155 -0.000007713 0.000002735 -0.000000389 0.000003037 -0.000001501 0.000000897 -0.000000081 -0.000001776 -0.000000516 -0.000001179 0.000000453 -0.000000186 0.000001479 -0.000001052 0.000002833 -0.000003917 -0.000000714 -0.000001329 0.000001977 -0.000002018 -0.000001341 -0.000000833 0.000000270 -0.000000834 -0.000000926 0.000000905 0.000001208 0.000004135 0.000000185 -0.000001601 0.000008367 0.000002056 -0.000000267 -0.000000240 0.000001169 0.000001367 0.000000151 -0.000000175 0.000000819 -0.000000554 -0.000000001 0.000000165 0.000000826 0.000000301 0.000000263 -0.000000851 0.000000164 -0.000006699 0.000001048 0.000001617 0.000000821 0.000004150 0.000001474 -0.000000271 -0.000000085 0.000000138 -0.000000071 -0.000000192 0.000000233 -0.000000540 0.000000212 0.000000354 -0.000000714 -0.000000139 -0.000000002 -0.000000254 0.000000242 0.000000055 0.000000681 0.000000437 -0.000000311 -0.000000594 -0.000001302 0.000001527 0.000000323 0.000000282 -0.000000088 -0.000000095 -0.000000142 0.000000053 0.000000272 0.000000118 -0.000000520 -0.000000207 0.000000669 -0.000000084 -0.000000526 -0.000000266 -0.000000101 0.000000046 0.000000200 0.000000188 0.000000178 0.000000203 0.000000111 0.000000398 -0.000000310 -0.000000241 -0.000000146 -0.000000209 -0.000000671 -0.000000176 -0.000000370 -0.000000040 -0.000000249 -0.000000004 -0.000000714 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF24 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CONF24/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4596 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0973 1.0971 1.0909 1.0938 1.4029 1.3914 1.531 1.095 1.0955 1.3875 1.3966 1.0779 1.3945 1.083 1.0949 1.0934 1.0948 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6502 108.471 123.3627 128.161 121.8845 120.5518 117.2666 110.6828 130.2275 119.0897 118.4866 113.8226 109.15 107.8939 109.6587 109.6386 106.3999 112.7252 107.6933 107.777 110.4759 110.0936 107.9084 106.6877 132.7048 120.6073 112.591 109.3103 109.2 109.5046 110.0188 105.9995 106.9699 130.7664 122.2637 107.1885 123.6021 129.2093 118.8071 126.4944 114.6972 117.254 120.6898 122.0561 117.1185 121.1507 121.7308 111.0978 111.3787 111.1856 107.7284 107.5584 107.7121 121.8615 118.74 119.3985 120.895 119.3912 119.7138 122.0879 109.9589 127.9532 110.6965 110.6983 105.3376 108.9972 110.5413 110.5424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.0575 179.9447 -60.4701 60.5095 -179.9791 0.1085 179.9459 179.3383 -0.8244 -0.0872 179.8016 -179.269 0.6197 -1.8053 177.7988 177.2656 -3.1304 -102.719 19.4012 135.5837 70.8493 -167.0305 -50.848 -3.6612 176.7704 -177.4308 3.0007 0.0357 -179.903 -179.8428 0.2185 0.0321 -179.8483 179.9259 0.0455 -179.7933 0.0695 179.875 -0.1227 63.673 -56.8655 -175.9505 -59.1888 -179.7272 61.1877 -174.4148 65.0467 -54.0383 179.9117 -58.1516 57.3974 -57.5054 64.4312 179.9803 58.9698 -179.0936 -63.5446 -0.0874 179.8577 -179.9486 -0.0035 -179.8261 0.2806 -0.007 -179.9004 59.8333 179.9351 -59.9243 -61.9932 58.1086 178.2491 -178.1141 -58.0123 62.1283 179.9495 -0.0429 0.0188 -179.9736 0.0018 -179.9734 179.8936 -0.0817 -0.0238 179.9821 179.9686 -0.0255 0.0141 -179.9918 179.9892 -0.0167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00211 0.00263 0.00315 0.00320 0.00355 0.00447 0.00504 0.01001 0.01231 0.01342 0.01576 0.01634 0.01705 0.01822 0.01928 0.02024 0.02407 0.02725 0.02958 0.02977 0.03367 0.03422 0.03747 0.03834 0.03952 0.04024 0.04358 0.04566 0.04591 0.04933 0.05010 0.05625 0.07114 0.07407 0.08334 0.08376 0.08462 0.09603 0.09994 0.10872 0.10983 0.11988 0.12009 0.12043 0.12123 0.12249 0.12657 0.12836 0.13775 0.13792 0.15961 0.16393 0.17423 0.18677 0.18758 0.18964 0.19335 0.19349 0.20239 0.21853 0.22319 0.22341 0.23284 0.23474 0.23899 0.24673 0.25081 0.27207 0.27656 0.28273 0.29057 0.31263 0.31298 0.32083 0.32456 0.32577 0.32829 0.32853 0.32962 0.33090 0.33502 0.33536 0.33623 0.34043 0.34079 0.34502 0.35518 0.35651 0.35932 0.35960 0.36375 0.36870 0.37516 0.39277 0.39454 0.40574 0.40973 0.42003 0.44923 0.46059 0.46548 0.48606 0.50459 0.50793 0.51551 0.54619 0.75526 0.81246 0.84079 0.90911 Angle between quadratic step and forces= 72.80 degrees. 1 2 0.00012092 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29941 2.54764 2.71475 2.32304 2.67550 2.63378 2.74168 2.75833 2.53797 1.93281 2.62562 2.56709 1.91844 2.47908 2.58595 2.89842 2.89442 2.07359 2.07325 2.06156 2.06698 2.65109 2.62933 2.89309 2.06920 2.07022 2.62196 2.63921 2.03698 2.63527 2.04665 2.06899 2.06619 2.06896 2.64334 2.04750 2.04743 2.06290 2.06291 2.05643 2.01848 1.89318 2.15309 2.23683 2.12729 2.10403 2.04669 1.93178 2.27290 2.07851 2.06798 1.98658 1.90503 1.88310 1.91391 1.91356 1.85703 1.96743 1.87960 1.88106 1.92817 1.92150 1.88336 1.86205 2.31614 2.10499 1.96508 1.90783 1.90590 1.91122 1.92019 1.85004 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07357 2.20774 2.00184 2.04647 2.10644 2.13028 2.04410 2.11448 2.12460 1.93902 1.94393 1.94056 1.88021 1.87725 1.87993 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23320 1.93202 1.93205 1.83849 1.90236 1.92931 1.92933 -0.00100 3.14063 -1.05540 1.05609 -3.14123 0.00189 3.14065 3.13004 -0.01439 -0.00152 3.13813 -3.12883 0.01082 -0.03151 3.10317 3.09387 -0.05464 -1.79278 0.33862 2.36638 1.23655 -2.91523 -0.88747 -0.06390 3.08522 -3.09675 0.05237 0.00062 -3.13990 -3.13885 0.00381 0.00056 -3.13895 3.14030 0.00079 -3.13799 0.00121 3.13941 -0.00214 1.11130 -0.99249 -3.07092 -1.03304 -3.13683 1.06793 -3.04411 1.13528 -0.94315 3.14005 -1.01494 1.00177 -1.00366 1.12454 3.14125 1.02922 -3.12577 -1.10906 -0.00153 3.13911 -3.14070 -0.00006 -3.13856 0.00490 -0.00012 -3.13985 1.04429 3.14046 -1.04588 -1.08199 1.01419 3.11103 -3.10868 -1.01251 1.08434 3.14071 -0.00075 0.00033 -3.14113 0.00003 -3.14113 3.13974 -0.00143 -0.00041 3.14128 3.14104 -0.00045 0.00025 -3.14145 3.14140 -0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00016 -0.00017 -0.00017 -0.00007 -0.00006 0.00004 0.00006 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00004 0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00014 -0.00014 -0.00014 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.29941 2.54765 2.71476 2.32303 2.67550 2.63379 2.74166 2.75834 2.53798 1.93281 2.62562 2.56709 1.91844 2.47908 2.58595 2.89842 2.89442 2.07359 2.07325 2.06155 2.06698 2.65108 2.62932 2.89309 2.06920 2.07021 2.62195 2.63920 2.03698 2.63527 2.04665 2.06899 2.06619 2.06896 2.64333 2.04750 2.04743 2.06290 2.06291 2.05643 2.01847 1.89317 2.15309 2.23683 2.12727 2.10403 2.04669 1.93178 2.27289 2.07851 2.06798 1.98657 1.90503 1.88311 1.91390 1.91355 1.85703 1.96741 1.87959 1.88107 1.92817 1.92151 1.88336 1.86205 2.31613 2.10500 1.96508 1.90782 1.90590 1.91122 1.92019 1.85005 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07358 2.20773 2.00186 2.04647 2.10643 2.13029 2.04410 2.11448 2.12460 1.93902 1.94392 1.94055 1.88021 1.87725 1.87993 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23321 1.93201 1.93205 1.83848 1.90236 1.92931 1.92934 -0.00099 3.14065 -1.05557 1.05592 -3.14139 0.00189 3.14069 3.13023 -0.01415 -0.00153 3.13811 -3.12905 0.01059 -0.03160 3.10307 3.09402 -0.05450 -1.79283 0.33856 2.36633 1.23639 -2.91540 -0.88764 -0.06397 3.08517 -3.09671 0.05243 0.00059 -3.13994 -3.13881 0.00385 0.00058 -3.13892 3.14026 0.00076 -3.13796 0.00123 3.13945 -0.00209 1.11126 -0.99251 -3.07096 -1.03308 -3.13685 1.06789 -3.04416 1.13525 -0.94319 3.13999 -1.01501 1.00171 -1.00372 1.12447 3.14119 1.02915 -3.12584 -1.10913 -0.00150 3.13914 -3.14072 -0.00007 -3.13860 0.00484 -0.00011 -3.13985 1.04415 3.14032 -1.04602 -1.08212 1.01405 3.11090 -3.10882 -1.01265 1.08420 3.14073 -0.00074 0.00033 -3.14113 0.00002 -3.14113 3.13974 -0.00142 -0.00041 3.14128 3.14105 -0.00044 0.00025 -3.14145 3.14140 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000585 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.612501e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4596 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0973 1.0971 1.0909 1.0938 1.4029 1.3914 1.531 1.095 1.0955 1.3875 1.3966 1.0779 1.3945 1.083 1.0949 1.0934 1.0948 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6502 108.471 123.3627 128.161 121.8845 120.5518 117.2666 110.6828 130.2275 119.0897 118.4866 113.8226 109.15 107.8939 109.6587 109.6386 106.3999 112.7252 107.6933 107.777 110.4759 110.0936 107.9084 106.6877 132.7048 120.6073 112.591 109.3103 109.2 109.5046 110.0188 105.9995 106.9699 130.7664 122.2637 107.1885 123.6021 129.2093 118.8071 126.4944 114.6972 117.254 120.6898 122.0561 117.1185 121.1507 121.7308 111.0978 111.3787 111.1856 107.7284 107.5584 107.7121 121.8615 118.74 119.3985 120.895 119.3912 119.7138 122.0879 109.9589 127.9532 110.6965 110.6983 105.3376 108.9972 110.5413 110.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.0575 179.9447 -60.4701 60.5095 -179.9791 0.1085 179.9459 179.3383 -0.8244 -0.0872 179.8016 -179.269 0.6197 -1.8053 177.7988 177.2656 -3.1304 -102.719 19.4012 135.5837 70.8493 -167.0305 -50.848 -3.6612 176.7704 -177.4308 3.0007 0.0357 -179.903 -179.8428 0.2185 0.0321 -179.8483 179.9259 0.0455 -179.7933 0.0695 179.875 -0.1227 63.673 -56.8655 -175.9505 -59.1888 -179.7272 61.1877 -174.4148 65.0467 -54.0383 179.9117 -58.1516 57.3974 -57.5054 64.4312 179.9803 58.9698 -179.0936 -63.5446 -0.0874 179.8577 -179.9486 -0.0035 -179.8261 0.2806 -0.007 -179.9004 59.8333 179.9351 -59.9243 -61.9932 58.1086 178.2491 -178.1141 -58.0123 62.1283 179.9495 -0.0429 0.0188 -179.9736 0.0018 -179.9734 179.8936 -0.0817 -0.0238 179.9821 179.9686 -0.0255 0.0141 -179.9918 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3597456709 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362533628 0.000000 6.275859 0.000000 6.326058 2.255982 0.000000 2.299313 4.608604 4.149800 0.000000 2.286525 4.341876 5.041379 2.353074 0.000000 4.490779 4.156845 2.658691 2.215150 4.186823 0.000000 4.218942 2.224764 2.335153 2.384801 2.707348 2.412370 0.000000 3.755823 5.582485 6.818542 4.577667 2.492543 6.345693 4.619312 0.000000 2.850580 5.273991 6.337598 3.733018 1.459645 5.644306 4.019640 1.533779 0.000000 2.818394 5.724264 4.772914 1.415814 3.682145 2.244199 3.539506 5.789833 4.964763 0.000000 3.546796 6.284936 7.156622 4.540969 3.079114 6.326072 5.045436 1.531662 2.568307 5.513151 0.000000 4.169435 5.487955 4.033718 2.261273 4.592871 1.389419 3.541164 6.757045 5.993400 1.402894 6.528675 0.000000 3.615542 3.446904 2.756301 1.393737 2.876524 1.358446 1.311874 5.051667 4.330608 2.279779 5.188786 2.260339 0.000000 1.216793 5.060844 5.187171 1.450837 1.343038 3.631941 3.016598 3.411533 2.450566 2.523633 3.470689 3.657443 2.558557 0.000000 2.882640 7.082796 6.151971 2.571491 4.484434 3.566155 4.874747 6.371595 5.544017 1.391379 5.910964 2.427289 3.652683 3.163056 0.000000 5.243265 6.674420 4.946492 3.591812 5.942609 2.524517 4.863427 8.068091 7.314792 2.443633 7.725053 1.387479 3.618320 4.919381 2.852078 0.000000 5.021131 7.019343 8.004861 5.855010 4.482438 7.422103 6.096384 2.547823 3.928972 6.781553 1.530955 7.687126 6.347632 4.928160 7.182264 8.835608 0.000000 4.263058 8.026090 6.769477 3.762253 5.841608 4.111411 5.887690 7.736719 6.937775 2.380374 7.196929 2.745433 4.592296 4.538361 1.396607 2.429919 8.389092 0.000000 5.256711 7.858806 6.272461 4.158675 6.454087 3.721233 5.889678 8.482748 7.705860 2.772579 8.000172 2.373551 4.585918 5.255378 2.443273 1.394523 9.134891 1.398793 0.000000 5.579176 1.348154 1.229298 3.615463 4.007698 2.827290 1.368427 5.684326 5.218205 4.561517 6.157811 4.182766 2.303490 4.382468 5.946571 5.334932 7.035569 6.791442 6.544000 0.000000 7.691251 1.436582 2.635266 5.917239 5.777414 5.092519 3.549987 6.892648 6.667092 6.918755 7.592983 6.476710 4.653108 6.475265 8.302388 7.524585 8.191113 9.134192 8.803554 2.357545 0.000000 4.441624 4.832143 6.277216 4.751784 2.738124 6.216480 4.248595 1.097297 2.158874 6.053143 2.163531 6.833229 4.920299 3.830925 6.827963 8.175925 2.773293 8.161367 8.753323 5.118844 6.054926 0.000000 4.521050 6.418792 7.811466 5.586958 3.410068 7.406141 5.620006 1.097116 2.142475 6.778780 2.163141 7.797968 6.096787 4.333539 7.271381 9.103657 2.784332 8.647451 9.464919 6.645154 7.678068 1.757134 0.000000 2.441995 6.241150 7.107401 3.960598 2.070894 6.064157 4.774008 2.171002 1.090928 4.988297 2.804224 6.179464 4.837513 2.529398 5.299487 7.417584 4.231495 6.687265 7.615929 6.053485 7.653784 3.068385 2.511563 0.000000 3.709437 5.177619 6.488956 4.367770 2.074094 6.109039 4.260363 2.168318 1.093800 5.652957 3.504527 6.588004 4.773865 3.216710 6.310166 7.931198 4.712210 7.690691 8.399840 5.320835 6.502947 2.500811 2.435789 1.766456 0.000000 3.111310 5.744824 6.341920 3.717923 2.744619 5.377764 4.325722 2.157351 2.796933 4.627377 1.094975 5.561922 4.330865 2.891013 5.107600 6.734069 2.159215 6.347412 7.057275 5.440197 7.054942 2.516871 3.064258 3.115688 3.808002 0.000000 3.237568 7.127026 7.861652 4.745148 3.420056 6.720496 5.678328 2.156334 2.789640 5.550799 1.095511 6.717469 5.634413 3.538835 5.697577 7.840520 2.166163 6.971681 7.930946 6.893557 8.483618 3.064112 2.509213 2.580669 3.768832 1.749395 0.000000 3.160384 3.320011 4.172234 2.452823 1.022800 3.787622 1.861473 2.928344 2.166667 3.868442 3.621774 4.490077 2.429563 2.026945 4.910834 5.876591 4.847640 6.187983 6.593977 3.067537 4.755048 2.775462 3.873782 2.996901 2.460592 3.189181 4.181422 0.000000 2.294223 7.511585 6.860407 2.903999 4.305170 4.394675 5.288670 5.957073 5.127544 2.151472 5.454400 3.407206 4.197824 2.971655 1.077926 3.929984 6.761814 2.170358 3.427112 6.490334 8.814994 6.566029 6.758224 4.698750 5.936754 4.793359 5.066586 4.933625 0.000000 6.243949 6.820476 4.851229 4.414789 6.726645 2.857738 5.269035 8.861628 8.142350 3.425958 8.557299 2.157020 4.144880 5.812211 3.935072 1.083040 9.605634 3.419898 2.169405 5.475135 7.485297 8.867916 9.919155 8.331393 8.706115 7.538661 8.755888 6.529638 5.012953 0.000000 5.564635 6.461304 7.560695 6.001965 4.649306 7.317160 5.838217 2.812269 4.246519 7.010613 2.179283 7.755175 6.254677 5.242869 7.589532 8.930931 1.094864 8.777590 9.380994 6.603782 7.520724 2.590012 3.146158 4.784189 4.914023 2.523030 3.081399 4.783493 7.304770 9.607452 0.000000 5.296105 7.697059 8.449735 6.160693 5.139269 7.667758 6.638803 3.500841 4.742446 6.900700 2.181670 7.795627 6.724526 5.340415 7.167850 8.831703 1.093378 8.270837 9.029713 7.581430 8.852821 3.779731 3.788114 4.914742 5.625251 2.501825 2.509332 5.544212 6.743309 9.605731 1.767271 0.000000 5.643867 7.731134 8.890485 6.699873 5.087603 8.369061 6.915196 2.814299 4.247540 7.664220 2.180369 8.635877 7.233405 5.636431 8.009187 9.806494 1.094846 9.250174 10.067570 7.860079 8.889986 3.130434 2.604270 4.457543 4.889277 3.077018 2.533130 5.507090 7.495592 10.604628 1.766540 1.767074 0.000000 4.769703 9.065083 7.851737 4.683626 6.598918 5.193243 6.900189 8.354481 7.567934 3.362946 7.729001 3.828851 5.620672 5.263184 2.140016 3.404006 8.897652 1.083488 2.149070 7.849686 10.198486 8.876725 9.201122 7.185190 8.348373 6.947754 7.369368 7.050719 2.489962 4.308157 9.383292 8.703249 9.709357 0.000000 6.278957 8.800472 7.084177 5.240302 7.536963 4.643645 6.901182 9.545269 8.779921 3.855877 9.013735 3.360772 5.609712 6.330238 3.416143 2.145127 10.109234 2.152413 1.083452 7.467573 9.669622 9.819573 10.523607 8.662298 9.475826 8.064500 8.916645 7.670628 4.313952 2.495955 10.360680 9.944095 11.049755 2.467690 0.000000 8.070914 2.089000 2.630746 6.188810 6.256756 5.149785 3.913384 7.634397 7.223900 7.083621 8.372344 6.522988 4.883016 6.861577 8.465644 7.476328 9.086423 9.210846 8.786895 2.661785 1.091639 6.872163 8.425186 8.152854 7.001274 7.806138 9.198636 5.252166 9.041870 7.348139 8.477616 9.746339 9.790629 10.281803 9.602645 0.000000 8.055672 2.089029 2.630588 6.187815 6.267489 5.149041 3.914150 7.297325 7.214826 7.081243 7.813319 6.521005 4.882925 6.857017 8.462798 7.474200 8.286863 9.207860 8.784190 2.662096 1.091647 6.432646 8.134302 8.198730 7.184587 7.192093 8.741129 5.264529 9.038556 7.346499 7.551282 8.848049 9.054584 10.278503 9.599849 1.777415 0.000000 8.197854 2.018659 3.694145 6.624639 6.123223 6.044969 4.242574 6.924685 6.807663 7.734096 7.757683 7.413434 5.454416 6.992680 9.098475 8.519731 8.252901 10.013095 9.766187 3.233573 1.088214 6.007353 7.590839 7.842899 6.523172 7.354252 8.689399 5.113807 9.525871 8.530802 7.524616 8.995294 8.848299 11.062035 10.663137 1.791517 1.791536 0.000000 5.465050 3.909380 1.984817 3.169773 4.920834 1.015193 2.684437 7.003784 6.367949 3.241280 7.049372 2.187009 2.053522 4.537635 4.524214 2.963905 8.052248 4.921075 4.306525 2.573183 4.592354 6.739705 8.064545 6.887691 6.745939 6.099934 7.539389 4.358978 5.392236 2.922574 7.828747 8.317594 9.011757 6.002126 5.099422 4.548573 4.547999 5.620263 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976813 0.2474182 0.1488007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792307253 -989.398792307 1 9.853578364196e+02 -5.680220075418e+03 2.019139954383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.57D+02 8.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 6.92D+01 1.68D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.32D-01 8.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.89D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 6.51D-06 2.22D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.05D-08 6.87D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.27D-11 5.68D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.61D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.786 33.879 247.522 -17.459 6.445 137.954 357.157 44.050 369.059 -36.570 18.230 205.436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27655.900S Wed Mar 16 11:35:44 2022 -19.16873 -19.11167 -19.10073 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19619 -10.18940 -10.18882 -10.18544 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05212 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69720 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52666 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44957 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39055 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30801 -0.29029 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01768 0.02208 0.02679 0.03691 0.03821 0.04282 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06276 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09410 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15938 0.16421 0.16606 0.17189 0.17284 0.17489 0.17728 0.18293 0.18472 0.18792 0.18982 0.19319 0.19481 0.19779 0.19923 0.20087 0.20561 0.20965 0.21132 0.21476 0.21865 0.21986 0.22343 0.22608 0.22927 0.23203 0.23413 0.24061 0.24375 0.24476 0.24543 0.25248 0.25546 0.26034 0.26275 0.26522 0.26696 0.27111 0.27432 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31705 0.32197 0.32372 0.33077 0.33360 0.34128 0.34483 0.34975 0.35111 0.35446 0.35985 0.36467 0.38029 0.38600 0.38932 0.39684 0.40348 0.40873 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45061 0.45913 0.46987 0.47047 0.47318 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52552 0.53129 0.53541 0.54209 0.54958 0.55519 0.56082 0.56848 0.57479 0.57648 0.57805 0.58879 0.59998 0.60344 0.60601 0.61424 0.61820 0.62644 0.63512 0.63990 0.64296 0.64385 0.65573 0.65946 0.66839 0.67074 0.67856 0.68660 0.68788 0.69619 0.69824 0.70466 0.71116 0.71388 0.71943 0.72424 0.73019 0.73429 0.73758 0.74259 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78142 0.80239 0.81012 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87772 0.88634 0.90202 0.90936 0.91679 0.92207 0.92403 0.94260 0.95086 0.96257 0.96739 0.97897 0.98227 0.99054 0.99917 1.00731 1.01328 1.01978 1.02301 1.02910 1.03406 1.04616 1.06249 1.06724 1.07153 1.08132 1.09012 1.09456 1.10607 1.11951 1.12261 1.12740 1.14194 1.14903 1.15349 1.16473 1.18003 1.18965 1.19223 1.19573 1.22051 1.23512 1.24095 1.25520 1.27734 1.29137 1.29879 1.31098 1.32223 1.33236 1.34850 1.35838 1.36586 1.38016 1.38917 1.39874 1.41303 1.42755 1.43392 1.45519 1.46453 1.46790 1.49455 1.50882 1.51386 1.52138 1.52872 1.54043 1.54372 1.54495 1.54738 1.55579 1.55801 1.56361 1.56732 1.57141 1.58987 1.60006 1.60300 1.61051 1.62268 1.62752 1.63777 1.64728 1.64859 1.65767 1.67492 1.68315 1.68641 1.68879 1.69203 1.70300 1.71780 1.72454 1.73580 1.73944 1.74335 1.74554 1.75014 1.75812 1.78842 1.79917 1.81298 1.82021 1.83524 1.84692 1.86491 1.86677 1.87109 1.87444 1.88492 1.89060 1.89503 1.90981 1.91274 1.92555 1.93985 1.94535 1.95244 1.97490 1.98385 2.00283 2.00858 2.02635 2.04102 2.05590 2.05944 2.08024 2.10012 2.10464 2.11354 2.13331 2.14020 2.14300 2.17190 2.17971 2.19715 2.20273 2.20546 2.21103 2.22683 2.25056 2.27361 2.28930 2.30407 2.31169 2.32733 2.33793 2.35094 2.38443 2.38955 2.41203 2.41891 2.42755 2.43215 2.43457 2.45993 2.47214 2.48236 2.49166 2.51255 2.51793 2.52709 2.53806 2.54051 2.54431 2.54998 2.56454 2.58064 2.59268 2.60511 2.61814 2.62297 2.63310 2.64734 2.65184 2.67058 2.67236 2.69217 2.70522 2.70810 2.71496 2.72078 2.72763 2.73247 2.74657 2.75239 2.76115 2.77053 2.78287 2.78768 2.80466 2.81282 2.81560 2.82048 2.82570 2.84066 2.84377 2.86416 2.86962 2.87687 2.88934 2.90156 2.90898 2.92005 2.92376 2.94273 2.95725 2.96050 2.96745 2.98442 3.00140 3.01001 3.03445 3.04348 3.05433 3.07074 3.08261 3.11969 3.14196 3.20407 3.21719 3.24969 3.26120 3.31002 3.32177 3.35801 3.36379 3.37238 3.39871 3.41456 3.43887 3.46510 3.49329 3.52646 3.54741 3.56862 3.61600 3.63816 3.65103 3.66860 3.71373 3.75023 3.76958 3.78545 3.81022 3.81987 3.82459 3.84089 3.86251 3.87419 3.89762 3.90004 3.92303 3.93796 3.96569 3.97090 4.03056 4.05029 4.06328 4.09816 4.11974 4.12854 4.21487 4.21938 4.34873 4.46725 4.70336 4.78090 4.83672 4.89081 4.95176 4.97848 5.04493 5.09289 5.10251 5.18184 5.27582 5.33984 5.35237 5.44352 5.71393 5.84049 5.89702 23.61687 23.82286 23.85615 23.87604 23.88540 23.90971 23.91291 23.93165 23.94577 23.96191 23.97957 24.05766 24.09300 24.18146 35.52161 35.64497 35.69815 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323836 -0.083244 -0.319279 -0.167315 -0.227176 -0.288452 -0.590830 -0.165600 -0.123104 1.042068 -0.104171 0.346764 0.430748 -0.175801 -0.541980 -0.673721 -0.581827 -0.450993 -0.177822 0.129373 -0.083104 0.146085 0.140003 0.175273 0.153296 0.148498 0.152782 0.407447 0.170796 0.120619 0.132810 0.138766 0.132391 0.132186 0.131033 0.156706 0.156715 0.155961 0.377936 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.323836 -0.083244 -0.319279 -0.167315 0.180271 0.089485 -0.590830 0.120489 0.205464 1.042068 0.197109 0.346764 0.430748 -0.175801 -0.371183 -0.553102 -0.177860 -0.318808 -0.046788 0.129373 0.386278 -0.00000 -1.33689501e-01 5.64754042e-01 1.85043638e-01 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3987923 1.83E-9 1.747E-6 0.3181937 0.3381319 -989.0606604 -989.0597163 -989.1314874 8.506407,-3.2168014,-5.2896056,-0.4074624,-2.8234094,-0.1193515 C01 [X(C14H18N4O3)] 0.0366469 0.587623 0.1562607 -0.8680338 -0.0733789 0.0079062 -0.2189581 -1.1980849 -0.1104789 0.0267759 -0.1195604 -0.3867286 -1.6614726 -0.9919794 0.0838194 -0.6635435 -1.1164802 -0.0145745 0.1260254 0.0278861 -0.3122498 -0.8014338 0.2476248 0.1233387 -0.1250782 -1.3453136 -0.1354672 0.0565395 -0.240931 -0.4121705 -1.1467082 0.3121122 0.1889898 0.1442855 -1.5007449 -0.2155659 0.2185796 -0.3213261 -0.1632523 -1.3741629 0.2760255 0.0642182 0.1848154 -0.7086576 -0.027613 0.2219337 -0.0359834 -0.4470003 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3597456709 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362533628 0.000000 6.275859 0.000000 6.326058 2.255982 0.000000 2.299313 4.608604 4.149800 0.000000 2.286525 4.341876 5.041379 2.353074 0.000000 4.490779 4.156845 2.658691 2.215150 4.186823 0.000000 4.218942 2.224764 2.335153 2.384801 2.707348 2.412370 0.000000 3.755823 5.582485 6.818542 4.577667 2.492543 6.345693 4.619312 0.000000 2.850580 5.273991 6.337598 3.733018 1.459645 5.644306 4.019640 1.533779 0.000000 2.818394 5.724264 4.772914 1.415814 3.682145 2.244199 3.539506 5.789833 4.964763 0.000000 3.546796 6.284936 7.156622 4.540969 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0.000000 5.256711 7.858806 6.272461 4.158675 6.454087 3.721233 5.889678 8.482748 7.705860 2.772579 8.000172 2.373551 4.585918 5.255378 2.443273 1.394523 9.134891 1.398793 0.000000 5.579176 1.348154 1.229298 3.615463 4.007698 2.827290 1.368427 5.684326 5.218205 4.561517 6.157811 4.182766 2.303490 4.382468 5.946571 5.334932 7.035569 6.791442 6.544000 0.000000 7.691251 1.436582 2.635266 5.917239 5.777414 5.092519 3.549987 6.892648 6.667092 6.918755 7.592983 6.476710 4.653108 6.475265 8.302388 7.524585 8.191113 9.134192 8.803554 2.357545 0.000000 4.441624 4.832143 6.277216 4.751784 2.738124 6.216480 4.248595 1.097297 2.158874 6.053143 2.163531 6.833229 4.920299 3.830925 6.827963 8.175925 2.773293 8.161367 8.753323 5.118844 6.054926 0.000000 4.521050 6.418792 7.811466 5.586958 3.410068 7.406141 5.620006 1.097116 2.142475 6.778780 2.163141 7.797968 6.096787 4.333539 7.271381 9.103657 2.784332 8.647451 9.464919 6.645154 7.678068 1.757134 0.000000 2.441995 6.241150 7.107401 3.960598 2.070894 6.064157 4.774008 2.171002 1.090928 4.988297 2.804224 6.179464 4.837513 2.529398 5.299487 7.417584 4.231495 6.687265 7.615929 6.053485 7.653784 3.068385 2.511563 0.000000 3.709437 5.177619 6.488956 4.367770 2.074094 6.109039 4.260363 2.168318 1.093800 5.652957 3.504527 6.588004 4.773865 3.216710 6.310166 7.931198 4.712210 7.690691 8.399840 5.320835 6.502947 2.500811 2.435789 1.766456 0.000000 3.111310 5.744824 6.341920 3.717923 2.744619 5.377764 4.325722 2.157351 2.796933 4.627377 1.094975 5.561922 4.330865 2.891013 5.107600 6.734069 2.159215 6.347412 7.057275 5.440197 7.054942 2.516871 3.064258 3.115688 3.808002 0.000000 3.237568 7.127026 7.861652 4.745148 3.420056 6.720496 5.678328 2.156334 2.789640 5.550799 1.095511 6.717469 5.634413 3.538835 5.697577 7.840520 2.166163 6.971681 7.930946 6.893557 8.483618 3.064112 2.509213 2.580669 3.768832 1.749395 0.000000 3.160384 3.320011 4.172234 2.452823 1.022800 3.787622 1.861473 2.928344 2.166667 3.868442 3.621774 4.490077 2.429563 2.026945 4.910834 5.876591 4.847640 6.187983 6.593977 3.067537 4.755048 2.775462 3.873782 2.996901 2.460592 3.189181 4.181422 0.000000 2.294223 7.511585 6.860407 2.903999 4.305170 4.394675 5.288670 5.957073 5.127544 2.151472 5.454400 3.407206 4.197824 2.971655 1.077926 3.929984 6.761814 2.170358 3.427112 6.490334 8.814994 6.566029 6.758224 4.698750 5.936754 4.793359 5.066586 4.933625 0.000000 6.243949 6.820476 4.851229 4.414789 6.726645 2.857738 5.269035 8.861628 8.142350 3.425958 8.557299 2.157020 4.144880 5.812211 3.935072 1.083040 9.605634 3.419898 2.169405 5.475135 7.485297 8.867916 9.919155 8.331393 8.706115 7.538661 8.755888 6.529638 5.012953 0.000000 5.564635 6.461304 7.560695 6.001965 4.649306 7.317160 5.838217 2.812269 4.246519 7.010613 2.179283 7.755175 6.254677 5.242869 7.589532 8.930931 1.094864 8.777590 9.380994 6.603782 7.520724 2.590012 3.146158 4.784189 4.914023 2.523030 3.081399 4.783493 7.304770 9.607452 0.000000 5.296105 7.697059 8.449735 6.160693 5.139269 7.667758 6.638803 3.500841 4.742446 6.900700 2.181670 7.795627 6.724526 5.340415 7.167850 8.831703 1.093378 8.270837 9.029713 7.581430 8.852821 3.779731 3.788114 4.914742 5.625251 2.501825 2.509332 5.544212 6.743309 9.605731 1.767271 0.000000 5.643867 7.731134 8.890485 6.699873 5.087603 8.369061 6.915196 2.814299 4.247540 7.664220 2.180369 8.635877 7.233405 5.636431 8.009187 9.806494 1.094846 9.250174 10.067570 7.860079 8.889986 3.130434 2.604270 4.457543 4.889277 3.077018 2.533130 5.507090 7.495592 10.604628 1.766540 1.767074 0.000000 4.769703 9.065083 7.851737 4.683626 6.598918 5.193243 6.900189 8.354481 7.567934 3.362946 7.729001 3.828851 5.620672 5.263184 2.140016 3.404006 8.897652 1.083488 2.149070 7.849686 10.198486 8.876725 9.201122 7.185190 8.348373 6.947754 7.369368 7.050719 2.489962 4.308157 9.383292 8.703249 9.709357 0.000000 6.278957 8.800472 7.084177 5.240302 7.536963 4.643645 6.901182 9.545269 8.779921 3.855877 9.013735 3.360772 5.609712 6.330238 3.416143 2.145127 10.109234 2.152413 1.083452 7.467573 9.669622 9.819573 10.523607 8.662298 9.475826 8.064500 8.916645 7.670628 4.313952 2.495955 10.360680 9.944095 11.049755 2.467690 0.000000 8.070914 2.089000 2.630746 6.188810 6.256756 5.149785 3.913384 7.634397 7.223900 7.083621 8.372344 6.522988 4.883016 6.861577 8.465644 7.476328 9.086423 9.210846 8.786895 2.661785 1.091639 6.872163 8.425186 8.152854 7.001274 7.806138 9.198636 5.252166 9.041870 7.348139 8.477616 9.746339 9.790629 10.281803 9.602645 0.000000 8.055672 2.089029 2.630588 6.187815 6.267489 5.149041 3.914150 7.297325 7.214826 7.081243 7.813319 6.521005 4.882925 6.857017 8.462798 7.474200 8.286863 9.207860 8.784190 2.662096 1.091647 6.432646 8.134302 8.198730 7.184587 7.192093 8.741129 5.264529 9.038556 7.346499 7.551282 8.848049 9.054584 10.278503 9.599849 1.777415 0.000000 8.197854 2.018659 3.694145 6.624639 6.123223 6.044969 4.242574 6.924685 6.807663 7.734096 7.757683 7.413434 5.454416 6.992680 9.098475 8.519731 8.252901 10.013095 9.766187 3.233573 1.088214 6.007353 7.590839 7.842899 6.523172 7.354252 8.689399 5.113807 9.525871 8.530802 7.524616 8.995294 8.848299 11.062035 10.663137 1.791517 1.791536 0.000000 5.465050 3.909380 1.984817 3.169773 4.920834 1.015193 2.684437 7.003784 6.367949 3.241280 7.049372 2.187009 2.053522 4.537635 4.524214 2.963905 8.052248 4.921075 4.306525 2.573183 4.592354 6.739705 8.064545 6.887691 6.745939 6.099934 7.539389 4.358978 5.392236 2.922574 7.828747 8.317594 9.011757 6.002126 5.099422 4.548573 4.547999 5.620263 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976813 0.2474182 0.1488007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792307231 -989.398792307 1 9.853578343095e+02 -5.680220074789e+03 2.019139955865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT182.200S Wed Mar 16 11:36:08 2022 -19.16873 -19.11167 -19.10073 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19619 -10.18940 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05212 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69720 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52666 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44957 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39055 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30801 -0.29029 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01768 0.02208 0.02679 0.03691 0.03821 0.04282 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06276 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09410 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15938 0.16421 0.16606 0.17189 0.17284 0.17489 0.17728 0.18293 0.18472 0.18792 0.18982 0.19319 0.19481 0.19779 0.19923 0.20087 0.20561 0.20965 0.21132 0.21476 0.21865 0.21986 0.22343 0.22608 0.22927 0.23203 0.23413 0.24061 0.24375 0.24476 0.24543 0.25248 0.25546 0.26034 0.26275 0.26522 0.26696 0.27111 0.27432 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31705 0.32197 0.32372 0.33077 0.33360 0.34128 0.34483 0.34975 0.35111 0.35446 0.35985 0.36467 0.38029 0.38600 0.38932 0.39684 0.40348 0.40873 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45061 0.45913 0.46987 0.47047 0.47318 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52552 0.53129 0.53541 0.54209 0.54958 0.55519 0.56082 0.56848 0.57479 0.57648 0.57805 0.58879 0.59998 0.60344 0.60601 0.61424 0.61820 0.62644 0.63512 0.63990 0.64296 0.64385 0.65573 0.65946 0.66839 0.67074 0.67856 0.68660 0.68788 0.69619 0.69824 0.70466 0.71116 0.71388 0.71943 0.72424 0.73019 0.73429 0.73758 0.74259 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78142 0.80239 0.81012 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87772 0.88634 0.90202 0.90936 0.91679 0.92207 0.92403 0.94260 0.95086 0.96257 0.96739 0.97897 0.98227 0.99054 0.99917 1.00731 1.01328 1.01978 1.02301 1.02910 1.03406 1.04616 1.06249 1.06724 1.07153 1.08132 1.09012 1.09456 1.10607 1.11951 1.12261 1.12740 1.14194 1.14903 1.15349 1.16473 1.18003 1.18965 1.19223 1.19573 1.22051 1.23512 1.24095 1.25520 1.27734 1.29137 1.29879 1.31098 1.32223 1.33236 1.34850 1.35838 1.36586 1.38016 1.38917 1.39874 1.41303 1.42755 1.43392 1.45519 1.46453 1.46790 1.49455 1.50882 1.51386 1.52138 1.52872 1.54043 1.54372 1.54495 1.54738 1.55579 1.55801 1.56361 1.56732 1.57141 1.58987 1.60006 1.60300 1.61051 1.62268 1.62752 1.63777 1.64728 1.64859 1.65767 1.67492 1.68315 1.68641 1.68879 1.69203 1.70300 1.71780 1.72454 1.73580 1.73944 1.74335 1.74554 1.75014 1.75812 1.78842 1.79917 1.81298 1.82021 1.83524 1.84692 1.86491 1.86677 1.87109 1.87444 1.88492 1.89060 1.89503 1.90981 1.91274 1.92555 1.93985 1.94535 1.95244 1.97490 1.98385 2.00283 2.00858 2.02635 2.04102 2.05590 2.05944 2.08024 2.10012 2.10464 2.11354 2.13331 2.14020 2.14300 2.17190 2.17971 2.19715 2.20273 2.20546 2.21103 2.22683 2.25056 2.27361 2.28930 2.30407 2.31169 2.32733 2.33793 2.35094 2.38443 2.38955 2.41203 2.41891 2.42755 2.43215 2.43457 2.45993 2.47214 2.48236 2.49166 2.51255 2.51793 2.52709 2.53806 2.54051 2.54431 2.54998 2.56454 2.58064 2.59268 2.60511 2.61814 2.62297 2.63310 2.64734 2.65184 2.67058 2.67236 2.69217 2.70522 2.70810 2.71496 2.72078 2.72763 2.73247 2.74657 2.75239 2.76115 2.77053 2.78287 2.78768 2.80466 2.81282 2.81560 2.82048 2.82570 2.84066 2.84377 2.86416 2.86962 2.87687 2.88934 2.90156 2.90898 2.92005 2.92376 2.94273 2.95725 2.96050 2.96745 2.98442 3.00140 3.01001 3.03445 3.04348 3.05433 3.07074 3.08261 3.11969 3.14196 3.20407 3.21719 3.24969 3.26120 3.31002 3.32177 3.35801 3.36379 3.37238 3.39871 3.41456 3.43887 3.46510 3.49329 3.52646 3.54741 3.56862 3.61600 3.63816 3.65103 3.66860 3.71373 3.75023 3.76958 3.78545 3.81022 3.81987 3.82459 3.84089 3.86251 3.87419 3.89762 3.90004 3.92303 3.93796 3.96569 3.97090 4.03056 4.05029 4.06328 4.09816 4.11974 4.12854 4.21487 4.21938 4.34873 4.46725 4.70336 4.78090 4.83672 4.89081 4.95176 4.97848 5.04493 5.09289 5.10251 5.18184 5.27582 5.33984 5.35237 5.44352 5.71393 5.84049 5.89702 23.61687 23.82286 23.85615 23.87604 23.88540 23.90971 23.91291 23.93165 23.94577 23.96191 23.97957 24.05766 24.09300 24.18146 35.52161 35.64497 35.69815 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323836 -0.083244 -0.319279 -0.167315 -0.227176 -0.288451 -0.590831 -0.165600 -0.123104 1.042067 -0.104171 0.346764 0.430748 -0.175802 -0.541980 -0.673720 -0.581827 -0.450994 -0.177822 0.129373 -0.083104 0.146085 0.140003 0.175273 0.153296 0.148498 0.152782 0.407447 0.170796 0.120619 0.132810 0.138766 0.132391 0.132186 0.131033 0.156706 0.156715 0.155961 0.377936 -0.00000 -0.3398 1.4355 0.4703 1.5483 -109.8781 -123.1916 -127.0517 4.1253 -3.8962 -1.2215 10.1624 -3.1511 -7.0112 4.1253 -3.8962 -1.2215 -28.9543 82.3539 -8.0842 21.5736 -4.5951 2.7043 13.8329 16.3216 1.1514 4.4811 -5044.1490 -3700.7856 -640.2375 20.5792 -157.4125 249.4608 -14.1035 -13.6413 18.9096 -1466.3095 -1033.9844 -796.0922 28.4799 12.1686 -17.4780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=4.321e-09 Dipole=0.0366456,0.5876276,0.1562616 Quadrupole=8.5064024,-3.2167962,-5.2896061,-0.4074945,-2.8234133,-0.1193486 PG=C01[X(C14H18N4O3)] 0 -0.2717109156 -2.5006606076 -0.8064227935 0 2.4374841455 3.1351561405 -0.2732812006 0 0.3171643742 3.7105310667 0.2392059077 0 -0.6580237192 -0.2779201207 -0.3625453397 0 1.4848848629 -1.0449530019 -0.959671633 0 -1.4450248388 1.7206295778 0.1790422373 0 0.9091790332 1.5187707014 -0.3072768445 0 3.4093050301 -2.3584835191 -0.074224005 0 2.5033047248 -2.0431870762 -1.270982082 0 -2.0462432121 -0.4202574989 -0.1235586976 0 2.6721885136 -2.9911729515 1.1099848764 0 -2.5290459111 0.8523057634 0.2164369481 0 -0.3109724668 1.0576915509 -0.1670993357 0 0.2060605489 -1.3842730464 -0.7289730028 0 -2.9052436147 -1.5136504504 -0.1740220105 0 -3.8644017199 1.0825230289 0.5146366375 0 3.6025914905 -3.2959251795 2.2869720445 0 -4.249951414 -1.284909551 0.1258956061 0 -4.72508508 -0.0135551498 0.4643142995 0 1.1333013293 2.8502838026 -0.0849375893 0 2.8095348027 4.5080197497 -0.0718064466 0 3.9090242399 -1.437462555 0.2514456247 0 4.2009805633 -3.034894257 -0.4197411699 0 1.9911415279 -2.9448285797 -1.6098865457 0 3.100571605 -1.6622509876 -2.1043836623 0 1.8732066753 -2.3191173233 1.4400460181 0 2.1760614523 -3.9092616653 0.776643559 0 1.7436672288 -0.0662766937 -0.8135740583 0 -2.5354146767 -2.4923214023 -0.4335472494 0 -4.2177621733 2.0727601498 0.7745253539 0 4.0829090591 -2.3838981849 2.6560635194 0 3.0564547855 -3.745409245 3.1207437493 0 4.3956756288 -3.9917599445 1.9945334269 0 -4.9400583183 -2.1195977062 0.0943498548 0 -5.7755762457 0.1244276508 0.6908021201 0 2.2711068674 5.1590948969 -0.7630888 0 2.5933711046 4.8201451792 0.9516891492 0 3.8797091258 4.5475672657 -0.26512567 0 -1.3965284438 2.7172408496 0.3662094283 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3597456709 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362533628 0.000000 6.275859 0.000000 6.326058 2.255982 0.000000 2.299313 4.608604 4.149800 0.000000 2.286525 4.341876 5.041379 2.353074 0.000000 4.490779 4.156845 2.658691 2.215150 4.186823 0.000000 4.218942 2.224764 2.335153 2.384801 2.707348 2.412370 0.000000 3.755823 5.582485 6.818542 4.577667 2.492543 6.345693 4.619312 0.000000 2.850580 5.273991 6.337598 3.733018 1.459645 5.644306 4.019640 1.533779 0.000000 2.818394 5.724264 4.772914 1.415814 3.682145 2.244199 3.539506 5.789833 4.964763 0.000000 3.546796 6.284936 7.156622 4.540969 3.079114 6.326072 5.045436 1.531662 2.568307 5.513151 0.000000 4.169435 5.487955 4.033718 2.261273 4.592871 1.389419 3.541164 6.757045 5.993400 1.402894 6.528675 0.000000 3.615542 3.446904 2.756301 1.393737 2.876524 1.358446 1.311874 5.051667 4.330608 2.279779 5.188786 2.260339 0.000000 1.216793 5.060844 5.187171 1.450837 1.343038 3.631941 3.016598 3.411533 2.450566 2.523633 3.470689 3.657443 2.558557 0.000000 2.882640 7.082796 6.151971 2.571491 4.484434 3.566155 4.874747 6.371595 5.544017 1.391379 5.910964 2.427289 3.652683 3.163056 0.000000 5.243265 6.674420 4.946492 3.591812 5.942609 2.524517 4.863427 8.068091 7.314792 2.443633 7.725053 1.387479 3.618320 4.919381 2.852078 0.000000 5.021131 7.019343 8.004861 5.855010 4.482438 7.422103 6.096384 2.547823 3.928972 6.781553 1.530955 7.687126 6.347632 4.928160 7.182264 8.835608 0.000000 4.263058 8.026090 6.769477 3.762253 5.841608 4.111411 5.887690 7.736719 6.937775 2.380374 7.196929 2.745433 4.592296 4.538361 1.396607 2.429919 8.389092 0.000000 5.256711 7.858806 6.272461 4.158675 6.454087 3.721233 5.889678 8.482748 7.705860 2.772579 8.000172 2.373551 4.585918 5.255378 2.443273 1.394523 9.134891 1.398793 0.000000 5.579176 1.348154 1.229298 3.615463 4.007698 2.827290 1.368427 5.684326 5.218205 4.561517 6.157811 4.182766 2.303490 4.382468 5.946571 5.334932 7.035569 6.791442 6.544000 0.000000 7.691251 1.436582 2.635266 5.917239 5.777414 5.092519 3.549987 6.892648 6.667092 6.918755 7.592983 6.476710 4.653108 6.475265 8.302388 7.524585 8.191113 9.134192 8.803554 2.357545 0.000000 4.441624 4.832143 6.277216 4.751784 2.738124 6.216480 4.248595 1.097297 2.158874 6.053143 2.163531 6.833229 4.920299 3.830925 6.827963 8.175925 2.773293 8.161367 8.753323 5.118844 6.054926 0.000000 4.521050 6.418792 7.811466 5.586958 3.410068 7.406141 5.620006 1.097116 2.142475 6.778780 2.163141 7.797968 6.096787 4.333539 7.271381 9.103657 2.784332 8.647451 9.464919 6.645154 7.678068 1.757134 0.000000 2.441995 6.241150 7.107401 3.960598 2.070894 6.064157 4.774008 2.171002 1.090928 4.988297 2.804224 6.179464 4.837513 2.529398 5.299487 7.417584 4.231495 6.687265 7.615929 6.053485 7.653784 3.068385 2.511563 0.000000 3.709437 5.177619 6.488956 4.367770 2.074094 6.109039 4.260363 2.168318 1.093800 5.652957 3.504527 6.588004 4.773865 3.216710 6.310166 7.931198 4.712210 7.690691 8.399840 5.320835 6.502947 2.500811 2.435789 1.766456 0.000000 3.111310 5.744824 6.341920 3.717923 2.744619 5.377764 4.325722 2.157351 2.796933 4.627377 1.094975 5.561922 4.330865 2.891013 5.107600 6.734069 2.159215 6.347412 7.057275 5.440197 7.054942 2.516871 3.064258 3.115688 3.808002 0.000000 3.237568 7.127026 7.861652 4.745148 3.420056 6.720496 5.678328 2.156334 2.789640 5.550799 1.095511 6.717469 5.634413 3.538835 5.697577 7.840520 2.166163 6.971681 7.930946 6.893557 8.483618 3.064112 2.509213 2.580669 3.768832 1.749395 0.000000 3.160384 3.320011 4.172234 2.452823 1.022800 3.787622 1.861473 2.928344 2.166667 3.868442 3.621774 4.490077 2.429563 2.026945 4.910834 5.876591 4.847640 6.187983 6.593977 3.067537 4.755048 2.775462 3.873782 2.996901 2.460592 3.189181 4.181422 0.000000 2.294223 7.511585 6.860407 2.903999 4.305170 4.394675 5.288670 5.957073 5.127544 2.151472 5.454400 3.407206 4.197824 2.971655 1.077926 3.929984 6.761814 2.170358 3.427112 6.490334 8.814994 6.566029 6.758224 4.698750 5.936754 4.793359 5.066586 4.933625 0.000000 6.243949 6.820476 4.851229 4.414789 6.726645 2.857738 5.269035 8.861628 8.142350 3.425958 8.557299 2.157020 4.144880 5.812211 3.935072 1.083040 9.605634 3.419898 2.169405 5.475135 7.485297 8.867916 9.919155 8.331393 8.706115 7.538661 8.755888 6.529638 5.012953 0.000000 5.564635 6.461304 7.560695 6.001965 4.649306 7.317160 5.838217 2.812269 4.246519 7.010613 2.179283 7.755175 6.254677 5.242869 7.589532 8.930931 1.094864 8.777590 9.380994 6.603782 7.520724 2.590012 3.146158 4.784189 4.914023 2.523030 3.081399 4.783493 7.304770 9.607452 0.000000 5.296105 7.697059 8.449735 6.160693 5.139269 7.667758 6.638803 3.500841 4.742446 6.900700 2.181670 7.795627 6.724526 5.340415 7.167850 8.831703 1.093378 8.270837 9.029713 7.581430 8.852821 3.779731 3.788114 4.914742 5.625251 2.501825 2.509332 5.544212 6.743309 9.605731 1.767271 0.000000 5.643867 7.731134 8.890485 6.699873 5.087603 8.369061 6.915196 2.814299 4.247540 7.664220 2.180369 8.635877 7.233405 5.636431 8.009187 9.806494 1.094846 9.250174 10.067570 7.860079 8.889986 3.130434 2.604270 4.457543 4.889277 3.077018 2.533130 5.507090 7.495592 10.604628 1.766540 1.767074 0.000000 4.769703 9.065083 7.851737 4.683626 6.598918 5.193243 6.900189 8.354481 7.567934 3.362946 7.729001 3.828851 5.620672 5.263184 2.140016 3.404006 8.897652 1.083488 2.149070 7.849686 10.198486 8.876725 9.201122 7.185190 8.348373 6.947754 7.369368 7.050719 2.489962 4.308157 9.383292 8.703249 9.709357 0.000000 6.278957 8.800472 7.084177 5.240302 7.536963 4.643645 6.901182 9.545269 8.779921 3.855877 9.013735 3.360772 5.609712 6.330238 3.416143 2.145127 10.109234 2.152413 1.083452 7.467573 9.669622 9.819573 10.523607 8.662298 9.475826 8.064500 8.916645 7.670628 4.313952 2.495955 10.360680 9.944095 11.049755 2.467690 0.000000 8.070914 2.089000 2.630746 6.188810 6.256756 5.149785 3.913384 7.634397 7.223900 7.083621 8.372344 6.522988 4.883016 6.861577 8.465644 7.476328 9.086423 9.210846 8.786895 2.661785 1.091639 6.872163 8.425186 8.152854 7.001274 7.806138 9.198636 5.252166 9.041870 7.348139 8.477616 9.746339 9.790629 10.281803 9.602645 0.000000 8.055672 2.089029 2.630588 6.187815 6.267489 5.149041 3.914150 7.297325 7.214826 7.081243 7.813319 6.521005 4.882925 6.857017 8.462798 7.474200 8.286863 9.207860 8.784190 2.662096 1.091647 6.432646 8.134302 8.198730 7.184587 7.192093 8.741129 5.264529 9.038556 7.346499 7.551282 8.848049 9.054584 10.278503 9.599849 1.777415 0.000000 8.197854 2.018659 3.694145 6.624639 6.123223 6.044969 4.242574 6.924685 6.807663 7.734096 7.757683 7.413434 5.454416 6.992680 9.098475 8.519731 8.252901 10.013095 9.766187 3.233573 1.088214 6.007353 7.590839 7.842899 6.523172 7.354252 8.689399 5.113807 9.525871 8.530802 7.524616 8.995294 8.848299 11.062035 10.663137 1.791517 1.791536 0.000000 5.465050 3.909380 1.984817 3.169773 4.920834 1.015193 2.684437 7.003784 6.367949 3.241280 7.049372 2.187009 2.053522 4.537635 4.524214 2.963905 8.052248 4.921075 4.306525 2.573183 4.592354 6.739705 8.064545 6.887691 6.745939 6.099934 7.539389 4.358978 5.392236 2.922574 7.828747 8.317594 9.011757 6.002126 5.099422 4.548573 4.547999 5.620263 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976813 0.2474182 0.1488007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792307229 -989.398792307 1 9.853578343095e+02 -5.680220074789e+03 2.019139955865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 4.5713 271.22 0.3718 0.000 76 79 -0.13824 77 78 0.67547 -989.230800543 2 Singlet-A 4.9461 250.67 0.0300 0.000 76 78 0.42222 77 78 -0.11516 77 79 0.53132 3 Singlet-A 5.1109 242.59 0.0041 0.000 74 78 0.65799 74 80 -0.14646 4 Singlet-A 5.1742 239.62 0.1018 0.000 74 78 0.15072 75 78 -0.17956 76 78 0.48901 76 80 -0.15786 77 79 -0.31468 77 80 -0.26082 5 Singlet-A 5.4453 227.69 0.0416 0.000 75 78 0.61657 76 80 -0.10129 77 80 -0.30003 6 Singlet-A 5.5283 224.27 0.0001 0.000 77 81 0.68858 7 Singlet-A 5.6024 221.31 0.2607 0.000 75 78 0.18634 76 78 0.16090 76 79 -0.40951 77 79 -0.25145 77 80 0.41957 8 Singlet-A 5.6934 217.77 0.0001 0.000 73 78 0.63840 73 79 -0.24838 73 90 0.10704 9 Singlet-A 5.8724 211.13 0.0074 0.000 77 82 0.66899 77 83 0.10280 77 84 -0.13098 77 85 -0.11710 10 Singlet-A 5.9936 206.86 0.1746 0.000 72 78 0.10759 75 78 0.13635 75 79 -0.34791 76 78 0.11602 76 79 0.47438 77 80 0.27032 PT12220S Wed Mar 16 12:01:37 2022 -19.16873 -19.11167 -19.10073 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19619 -10.18940 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05212 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69720 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52666 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44957 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39055 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30801 -0.29029 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01768 0.02208 0.02679 0.03691 0.03821 0.04282 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06276 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09410 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15938 0.16421 0.16606 0.17189 0.17284 0.17489 0.17728 0.18293 0.18472 0.18792 0.18982 0.19319 0.19481 0.19779 0.19923 0.20087 0.20561 0.20965 0.21132 0.21476 0.21865 0.21986 0.22343 0.22608 0.22927 0.23203 0.23413 0.24061 0.24375 0.24476 0.24543 0.25248 0.25546 0.26034 0.26275 0.26522 0.26696 0.27111 0.27432 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31705 0.32197 0.32372 0.33077 0.33360 0.34128 0.34483 0.34975 0.35111 0.35446 0.35985 0.36467 0.38029 0.38600 0.38932 0.39684 0.40348 0.40873 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45061 0.45913 0.46987 0.47047 0.47318 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52552 0.53129 0.53541 0.54209 0.54958 0.55519 0.56082 0.56848 0.57479 0.57648 0.57805 0.58879 0.59998 0.60344 0.60601 0.61424 0.61820 0.62644 0.63512 0.63990 0.64296 0.64385 0.65573 0.65946 0.66839 0.67074 0.67856 0.68660 0.68788 0.69619 0.69824 0.70466 0.71116 0.71388 0.71943 0.72424 0.73019 0.73429 0.73758 0.74259 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78142 0.80239 0.81012 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87772 0.88634 0.90202 0.90936 0.91679 0.92207 0.92403 0.94260 0.95086 0.96257 0.96739 0.97897 0.98227 0.99054 0.99917 1.00731 1.01328 1.01978 1.02301 1.02910 1.03406 1.04616 1.06249 1.06724 1.07153 1.08132 1.09012 1.09456 1.10607 1.11951 1.12261 1.12740 1.14194 1.14903 1.15349 1.16473 1.18003 1.18965 1.19223 1.19573 1.22051 1.23512 1.24095 1.25520 1.27734 1.29137 1.29879 1.31098 1.32223 1.33236 1.34850 1.35838 1.36586 1.38016 1.38917 1.39874 1.41303 1.42755 1.43392 1.45519 1.46453 1.46790 1.49455 1.50882 1.51386 1.52138 1.52872 1.54043 1.54372 1.54495 1.54738 1.55579 1.55801 1.56361 1.56732 1.57141 1.58987 1.60006 1.60300 1.61051 1.62268 1.62752 1.63777 1.64728 1.64859 1.65767 1.67492 1.68315 1.68641 1.68879 1.69203 1.70300 1.71780 1.72454 1.73580 1.73944 1.74335 1.74554 1.75014 1.75812 1.78842 1.79917 1.81298 1.82021 1.83524 1.84692 1.86491 1.86677 1.87109 1.87444 1.88492 1.89060 1.89503 1.90981 1.91274 1.92555 1.93985 1.94535 1.95244 1.97490 1.98385 2.00283 2.00858 2.02635 2.04102 2.05590 2.05944 2.08024 2.10012 2.10464 2.11354 2.13331 2.14020 2.14300 2.17190 2.17971 2.19715 2.20273 2.20546 2.21103 2.22683 2.25056 2.27361 2.28930 2.30407 2.31169 2.32733 2.33793 2.35094 2.38443 2.38955 2.41203 2.41891 2.42755 2.43215 2.43457 2.45993 2.47214 2.48236 2.49166 2.51255 2.51793 2.52709 2.53806 2.54051 2.54431 2.54998 2.56454 2.58064 2.59268 2.60511 2.61814 2.62297 2.63310 2.64734 2.65184 2.67058 2.67236 2.69217 2.70522 2.70810 2.71496 2.72078 2.72763 2.73247 2.74657 2.75239 2.76115 2.77053 2.78287 2.78768 2.80466 2.81282 2.81560 2.82048 2.82570 2.84066 2.84377 2.86416 2.86962 2.87687 2.88934 2.90156 2.90898 2.92005 2.92376 2.94273 2.95725 2.96050 2.96745 2.98442 3.00140 3.01001 3.03445 3.04348 3.05433 3.07074 3.08261 3.11969 3.14196 3.20407 3.21719 3.24969 3.26120 3.31002 3.32177 3.35801 3.36379 3.37238 3.39871 3.41456 3.43887 3.46510 3.49329 3.52646 3.54741 3.56862 3.61600 3.63816 3.65103 3.66860 3.71373 3.75023 3.76958 3.78545 3.81022 3.81987 3.82459 3.84089 3.86251 3.87419 3.89762 3.90004 3.92303 3.93796 3.96569 3.97090 4.03056 4.05029 4.06328 4.09816 4.11974 4.12854 4.21487 4.21938 4.34873 4.46725 4.70336 4.78090 4.83672 4.89081 4.95176 4.97848 5.04493 5.09289 5.10251 5.18184 5.27582 5.33984 5.35237 5.44352 5.71393 5.84049 5.89702 23.61687 23.82286 23.85615 23.87604 23.88540 23.90971 23.91291 23.93165 23.94577 23.96191 23.97957 24.05766 24.09300 24.18146 35.52161 35.64497 35.69815 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323836 -0.083244 -0.319279 -0.167315 -0.227176 -0.288451 -0.590831 -0.165600 -0.123104 1.042068 -0.104171 0.346764 0.430748 -0.175802 -0.541980 -0.673720 -0.581827 -0.450994 -0.177822 0.129373 -0.083104 0.146085 0.140003 0.175273 0.153296 0.148498 0.152782 0.407447 0.170796 0.120619 0.132810 0.138766 0.132391 0.132186 0.131033 0.156706 0.156715 0.155961 0.377936 0.00000 -0.3398 1.4355 0.4703 1.5483 -109.8781 -123.1916 -127.0517 4.1253 -3.8962 -1.2215 10.1624 -3.1511 -7.0112 4.1253 -3.8962 -1.2215 -28.9543 82.3539 -8.0842 21.5736 -4.5951 2.7043 13.8329 16.3216 1.1514 4.4811 -5044.1490 -3700.7856 -640.2375 20.5792 -157.4125 249.4608 -14.1035 -13.6413 18.9096 -1466.3095 -1033.9844 -796.0922 28.4799 12.1686 -17.4780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=4.065e-09 PG=C01 [X(C14H18N4O3)] 0 -0.2717109156 -2.5006606076 -0.8064227935 0 2.4374841455 3.1351561405 -0.2732812006 0 0.3171643742 3.7105310667 0.2392059077 0 -0.6580237192 -0.2779201207 -0.3625453397 0 1.4848848629 -1.0449530019 -0.959671633 0 -1.4450248388 1.7206295778 0.1790422373 0 0.9091790332 1.5187707014 -0.3072768445 0 3.4093050301 -2.3584835191 -0.074224005 0 2.5033047248 -2.0431870762 -1.270982082 0 -2.0462432121 -0.4202574989 -0.1235586976 0 2.6721885136 -2.9911729515 1.1099848764 0 -2.5290459111 0.8523057634 0.2164369481 0 -0.3109724668 1.0576915509 -0.1670993357 0 0.2060605489 -1.3842730464 -0.7289730028 0 -2.9052436147 -1.5136504504 -0.1740220105 0 -3.8644017199 1.0825230289 0.5146366375 0 3.6025914905 -3.2959251795 2.2869720445 0 -4.249951414 -1.284909551 0.1258956061 0 -4.72508508 -0.0135551498 0.4643142995 0 1.1333013293 2.8502838026 -0.0849375893 0 2.8095348027 4.5080197497 -0.0718064466 0 3.9090242399 -1.437462555 0.2514456247 0 4.2009805633 -3.034894257 -0.4197411699 0 1.9911415279 -2.9448285797 -1.6098865457 0 3.100571605 -1.6622509876 -2.1043836623 0 1.8732066753 -2.3191173233 1.4400460181 0 2.1760614523 -3.9092616653 0.776643559 0 1.7436672288 -0.0662766937 -0.8135740583 0 -2.5354146767 -2.4923214023 -0.4335472494 0 -4.2177621733 2.0727601498 0.7745253539 0 4.0829090591 -2.3838981849 2.6560635194 0 3.0564547855 -3.745409245 3.1207437493 0 4.3956756288 -3.9917599445 1.9945334269 0 -4.9400583183 -2.1195977062 0.0943498548 0 -5.7755762457 0.1244276508 0.6908021201 0 2.2711068674 5.1590948969 -0.7630888 0 2.5933711046 4.8201451792 0.9516891492 0 3.8797091258 4.5475672657 -0.26512567 0 -1.3965284438 2.7172408496 0.3662094283 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1686.3597456709 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362533628 0.000000 6.275859 0.000000 6.326058 2.255982 0.000000 2.299313 4.608604 4.149800 0.000000 2.286525 4.341876 5.041379 2.353074 0.000000 4.490779 4.156845 2.658691 2.215150 4.186823 0.000000 4.218942 2.224764 2.335153 2.384801 2.707348 2.412370 0.000000 3.755823 5.582485 6.818542 4.577667 2.492543 6.345693 4.619312 0.000000 2.850580 5.273991 6.337598 3.733018 1.459645 5.644306 4.019640 1.533779 0.000000 2.818394 5.724264 4.772914 1.415814 3.682145 2.244199 3.539506 5.789833 4.964763 0.000000 3.546796 6.284936 7.156622 4.540969 3.079114 6.326072 5.045436 1.531662 2.568307 5.513151 0.000000 4.169435 5.487955 4.033718 2.261273 4.592871 1.389419 3.541164 6.757045 5.993400 1.402894 6.528675 0.000000 3.615542 3.446904 2.756301 1.393737 2.876524 1.358446 1.311874 5.051667 4.330608 2.279779 5.188786 2.260339 0.000000 1.216793 5.060844 5.187171 1.450837 1.343038 3.631941 3.016598 3.411533 2.450566 2.523633 3.470689 3.657443 2.558557 0.000000 2.882640 7.082796 6.151971 2.571491 4.484434 3.566155 4.874747 6.371595 5.544017 1.391379 5.910964 2.427289 3.652683 3.163056 0.000000 5.243265 6.674420 4.946492 3.591812 5.942609 2.524517 4.863427 8.068091 7.314792 2.443633 7.725053 1.387479 3.618320 4.919381 2.852078 0.000000 5.021131 7.019343 8.004861 5.855010 4.482438 7.422103 6.096384 2.547823 3.928972 6.781553 1.530955 7.687126 6.347632 4.928160 7.182264 8.835608 0.000000 4.263058 8.026090 6.769477 3.762253 5.841608 4.111411 5.887690 7.736719 6.937775 2.380374 7.196929 2.745433 4.592296 4.538361 1.396607 2.429919 8.389092 0.000000 5.256711 7.858806 6.272461 4.158675 6.454087 3.721233 5.889678 8.482748 7.705860 2.772579 8.000172 2.373551 4.585918 5.255378 2.443273 1.394523 9.134891 1.398793 0.000000 5.579176 1.348154 1.229298 3.615463 4.007698 2.827290 1.368427 5.684326 5.218205 4.561517 6.157811 4.182766 2.303490 4.382468 5.946571 5.334932 7.035569 6.791442 6.544000 0.000000 7.691251 1.436582 2.635266 5.917239 5.777414 5.092519 3.549987 6.892648 6.667092 6.918755 7.592983 6.476710 4.653108 6.475265 8.302388 7.524585 8.191113 9.134192 8.803554 2.357545 0.000000 4.441624 4.832143 6.277216 4.751784 2.738124 6.216480 4.248595 1.097297 2.158874 6.053143 2.163531 6.833229 4.920299 3.830925 6.827963 8.175925 2.773293 8.161367 8.753323 5.118844 6.054926 0.000000 4.521050 6.418792 7.811466 5.586958 3.410068 7.406141 5.620006 1.097116 2.142475 6.778780 2.163141 7.797968 6.096787 4.333539 7.271381 9.103657 2.784332 8.647451 9.464919 6.645154 7.678068 1.757134 0.000000 2.441995 6.241150 7.107401 3.960598 2.070894 6.064157 4.774008 2.171002 1.090928 4.988297 2.804224 6.179464 4.837513 2.529398 5.299487 7.417584 4.231495 6.687265 7.615929 6.053485 7.653784 3.068385 2.511563 0.000000 3.709437 5.177619 6.488956 4.367770 2.074094 6.109039 4.260363 2.168318 1.093800 5.652957 3.504527 6.588004 4.773865 3.216710 6.310166 7.931198 4.712210 7.690691 8.399840 5.320835 6.502947 2.500811 2.435789 1.766456 0.000000 3.111310 5.744824 6.341920 3.717923 2.744619 5.377764 4.325722 2.157351 2.796933 4.627377 1.094975 5.561922 4.330865 2.891013 5.107600 6.734069 2.159215 6.347412 7.057275 5.440197 7.054942 2.516871 3.064258 3.115688 3.808002 0.000000 3.237568 7.127026 7.861652 4.745148 3.420056 6.720496 5.678328 2.156334 2.789640 5.550799 1.095511 6.717469 5.634413 3.538835 5.697577 7.840520 2.166163 6.971681 7.930946 6.893557 8.483618 3.064112 2.509213 2.580669 3.768832 1.749395 0.000000 3.160384 3.320011 4.172234 2.452823 1.022800 3.787622 1.861473 2.928344 2.166667 3.868442 3.621774 4.490077 2.429563 2.026945 4.910834 5.876591 4.847640 6.187983 6.593977 3.067537 4.755048 2.775462 3.873782 2.996901 2.460592 3.189181 4.181422 0.000000 2.294223 7.511585 6.860407 2.903999 4.305170 4.394675 5.288670 5.957073 5.127544 2.151472 5.454400 3.407206 4.197824 2.971655 1.077926 3.929984 6.761814 2.170358 3.427112 6.490334 8.814994 6.566029 6.758224 4.698750 5.936754 4.793359 5.066586 4.933625 0.000000 6.243949 6.820476 4.851229 4.414789 6.726645 2.857738 5.269035 8.861628 8.142350 3.425958 8.557299 2.157020 4.144880 5.812211 3.935072 1.083040 9.605634 3.419898 2.169405 5.475135 7.485297 8.867916 9.919155 8.331393 8.706115 7.538661 8.755888 6.529638 5.012953 0.000000 5.564635 6.461304 7.560695 6.001965 4.649306 7.317160 5.838217 2.812269 4.246519 7.010613 2.179283 7.755175 6.254677 5.242869 7.589532 8.930931 1.094864 8.777590 9.380994 6.603782 7.520724 2.590012 3.146158 4.784189 4.914023 2.523030 3.081399 4.783493 7.304770 9.607452 0.000000 5.296105 7.697059 8.449735 6.160693 5.139269 7.667758 6.638803 3.500841 4.742446 6.900700 2.181670 7.795627 6.724526 5.340415 7.167850 8.831703 1.093378 8.270837 9.029713 7.581430 8.852821 3.779731 3.788114 4.914742 5.625251 2.501825 2.509332 5.544212 6.743309 9.605731 1.767271 0.000000 5.643867 7.731134 8.890485 6.699873 5.087603 8.369061 6.915196 2.814299 4.247540 7.664220 2.180369 8.635877 7.233405 5.636431 8.009187 9.806494 1.094846 9.250174 10.067570 7.860079 8.889986 3.130434 2.604270 4.457543 4.889277 3.077018 2.533130 5.507090 7.495592 10.604628 1.766540 1.767074 0.000000 4.769703 9.065083 7.851737 4.683626 6.598918 5.193243 6.900189 8.354481 7.567934 3.362946 7.729001 3.828851 5.620672 5.263184 2.140016 3.404006 8.897652 1.083488 2.149070 7.849686 10.198486 8.876725 9.201122 7.185190 8.348373 6.947754 7.369368 7.050719 2.489962 4.308157 9.383292 8.703249 9.709357 0.000000 6.278957 8.800472 7.084177 5.240302 7.536963 4.643645 6.901182 9.545269 8.779921 3.855877 9.013735 3.360772 5.609712 6.330238 3.416143 2.145127 10.109234 2.152413 1.083452 7.467573 9.669622 9.819573 10.523607 8.662298 9.475826 8.064500 8.916645 7.670628 4.313952 2.495955 10.360680 9.944095 11.049755 2.467690 0.000000 8.070914 2.089000 2.630746 6.188810 6.256756 5.149785 3.913384 7.634397 7.223900 7.083621 8.372344 6.522988 4.883016 6.861577 8.465644 7.476328 9.086423 9.210846 8.786895 2.661785 1.091639 6.872163 8.425186 8.152854 7.001274 7.806138 9.198636 5.252166 9.041870 7.348139 8.477616 9.746339 9.790629 10.281803 9.602645 0.000000 8.055672 2.089029 2.630588 6.187815 6.267489 5.149041 3.914150 7.297325 7.214826 7.081243 7.813319 6.521005 4.882925 6.857017 8.462798 7.474200 8.286863 9.207860 8.784190 2.662096 1.091647 6.432646 8.134302 8.198730 7.184587 7.192093 8.741129 5.264529 9.038556 7.346499 7.551282 8.848049 9.054584 10.278503 9.599849 1.777415 0.000000 8.197854 2.018659 3.694145 6.624639 6.123223 6.044969 4.242574 6.924685 6.807663 7.734096 7.757683 7.413434 5.454416 6.992680 9.098475 8.519731 8.252901 10.013095 9.766187 3.233573 1.088214 6.007353 7.590839 7.842899 6.523172 7.354252 8.689399 5.113807 9.525871 8.530802 7.524616 8.995294 8.848299 11.062035 10.663137 1.791517 1.791536 0.000000 5.465050 3.909380 1.984817 3.169773 4.920834 1.015193 2.684437 7.003784 6.367949 3.241280 7.049372 2.187009 2.053522 4.537635 4.524214 2.963905 8.052248 4.921075 4.306525 2.573183 4.592354 6.739705 8.064545 6.887691 6.745939 6.099934 7.539389 4.358978 5.392236 2.922574 7.828747 8.317594 9.011757 6.002126 5.099422 4.548573 4.547999 5.620263 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976813 0.2474182 0.1488007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.04D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.97D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1090 1090 1090 1090 1090 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.403981372092 -989.468376398591 -0.064395026499 -989.468311613684 0.000064784907 -989.468688955733 -0.000377342049 -989.468742089689 -0.000053133956 -989.468749411372 -0.000007321683 -989.468749924240 -0.000000512868 -989.468749971685 -0.000000047445 -989.468749979329 -0.000000007644 -989.468749979938 -0.000000000609 -989.468749980041 -0.000000000103 -989.468749980 11 9.850539686396e+02 -5.680309845896e+03 2.019463634968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT10168.700S Wed Mar 16 12:22:49 2022 -19.16852 -19.10935 -19.09967 -14.39616 -14.38169 -14.33755 -14.31233 -10.32252 -10.31657 -10.31598 -10.23549 -10.23384 -10.22409 -10.20721 -10.19418 -10.18753 -10.18694 -10.18355 -10.16989 -10.16315 -10.15658 -1.11360 -1.08099 -1.04818 -1.01815 -0.94744 -0.93067 -0.92151 -0.86355 -0.79837 -0.76857 -0.76474 -0.73906 -0.72871 -0.69478 -0.65696 -0.64707 -0.63239 -0.59664 -0.59343 -0.58602 -0.55416 -0.54785 -0.54482 -0.52428 -0.50884 -0.49092 -0.48568 -0.48119 -0.46823 -0.46205 -0.45763 -0.45505 -0.44851 -0.43868 -0.43628 -0.42241 -0.42130 -0.41311 -0.38981 -0.38672 -0.37424 -0.37367 -0.37032 -0.36899 -0.35226 -0.34135 -0.33437 -0.33228 -0.32916 -0.31187 -0.30733 -0.28944 -0.27815 -0.26934 -0.25548 -0.23311 -0.04570 -0.02460 -0.00753 -0.00492 0.00405 0.00956 0.01461 0.01652 0.02064 0.02532 0.03573 0.03697 0.04206 0.04321 0.04529 0.04954 0.05063 0.05672 0.06038 0.06148 0.06676 0.07195 0.07417 0.07635 0.07939 0.08253 0.08569 0.09201 0.09700 0.09759 0.10673 0.10954 0.11520 0.11803 0.12200 0.12506 0.12600 0.13110 0.13551 0.13794 0.14159 0.14283 0.14685 0.14810 0.15158 0.15257 0.15627 0.16014 0.16359 0.16775 0.16962 0.17224 0.17371 0.17873 0.17941 0.18257 0.18565 0.18933 0.19006 0.19235 0.19465 0.19685 0.20181 0.20380 0.20528 0.20958 0.21117 0.21277 0.21777 0.21982 0.22383 0.22610 0.22918 0.23415 0.23752 0.23842 0.24125 0.24346 0.24958 0.24999 0.25392 0.25551 0.26043 0.26149 0.26498 0.27323 0.27471 0.27531 0.27787 0.28250 0.28766 0.28871 0.29405 0.29556 0.30033 0.30122 0.30848 0.30989 0.31196 0.31637 0.31966 0.32382 0.32677 0.33118 0.33329 0.33733 0.33882 0.34207 0.34524 0.35039 0.35714 0.36155 0.36221 0.36669 0.37138 0.37488 0.37737 0.38265 0.39076 0.39479 0.39905 0.40182 0.40889 0.41051 0.41224 0.41524 0.41970 0.42372 0.42811 0.43455 0.43791 0.44062 0.44122 0.44752 0.45046 0.45542 0.46356 0.46877 0.47003 0.47845 0.48234 0.48853 0.49012 0.49449 0.50335 0.50443 0.50631 0.51270 0.51474 0.51978 0.52121 0.52932 0.53185 0.53324 0.53527 0.54086 0.54719 0.54976 0.55540 0.56059 0.56525 0.57078 0.57405 0.57779 0.57852 0.58504 0.58918 0.59406 0.60045 0.60492 0.60662 0.61097 0.61364 0.61557 0.61740 0.62494 0.62777 0.63294 0.63692 0.64047 0.64329 0.64481 0.64995 0.65503 0.65697 0.65964 0.66292 0.66796 0.67115 0.67817 0.68270 0.68488 0.68961 0.69843 0.69972 0.70432 0.71467 0.71574 0.72020 0.72156 0.72534 0.72712 0.73089 0.73684 0.73850 0.74655 0.74968 0.75299 0.75662 0.76243 0.76614 0.77196 0.77459 0.78304 0.79103 0.79485 0.80188 0.80587 0.80885 0.81815 0.82067 0.82435 0.83955 0.84106 0.84846 0.85024 0.85417 0.86271 0.86684 0.87079 0.87891 0.88142 0.88635 0.89124 0.90260 0.90821 0.91483 0.91903 0.91966 0.93096 0.93440 0.95250 0.95629 0.96637 0.96948 0.97886 0.98535 0.98666 0.99212 1.00285 1.00377 1.01129 1.01804 1.02411 1.02722 1.02891 1.03792 1.04114 1.05002 1.05338 1.05926 1.06406 1.06544 1.07101 1.08055 1.08360 1.09025 1.09445 1.09800 1.10118 1.10337 1.10639 1.11162 1.11821 1.12794 1.13432 1.13731 1.14050 1.14905 1.15226 1.15926 1.16081 1.16786 1.16899 1.17430 1.17782 1.18362 1.19122 1.19721 1.20074 1.20533 1.21103 1.21391 1.21756 1.22228 1.22682 1.23008 1.23761 1.23912 1.24325 1.24661 1.25319 1.25995 1.26117 1.26970 1.27427 1.27757 1.28882 1.29240 1.29551 1.29932 1.30479 1.31281 1.31618 1.31985 1.33091 1.33381 1.33547 1.33929 1.35177 1.35554 1.36076 1.36335 1.36600 1.36893 1.37432 1.38155 1.38236 1.38714 1.39332 1.40021 1.40721 1.41200 1.42220 1.42757 1.43460 1.43758 1.44024 1.44328 1.44868 1.45172 1.45884 1.46373 1.47128 1.47663 1.48172 1.48447 1.48639 1.49199 1.49419 1.50448 1.51072 1.51827 1.52257 1.52675 1.53719 1.54489 1.55729 1.56117 1.56856 1.58237 1.58868 1.59634 1.60809 1.62172 1.62754 1.62867 1.64279 1.64638 1.66106 1.66593 1.66964 1.67590 1.69345 1.70830 1.71441 1.71805 1.74330 1.74853 1.76428 1.76750 1.77765 1.77957 1.79073 1.79691 1.80935 1.81675 1.83410 1.84047 1.85004 1.86783 1.87190 1.88002 1.88912 1.89625 1.90163 1.91519 1.91826 1.93549 1.94397 1.95086 1.95509 1.95950 1.96292 1.96984 1.98049 1.98301 1.99298 2.01180 2.01351 2.01415 2.02039 2.02645 2.02888 2.04206 2.04916 2.05568 2.06669 2.07585 2.08545 2.09474 2.10365 2.11070 2.12101 2.13032 2.13647 2.14155 2.16015 2.16934 2.18750 2.20469 2.20632 2.22073 2.23320 2.24746 2.27405 2.28659 2.30169 2.31049 2.31582 2.33209 2.34947 2.36455 2.37010 2.38247 2.39355 2.40371 2.41684 2.42188 2.42691 2.43916 2.46268 2.46993 2.47363 2.49425 2.51724 2.54131 2.54430 2.54820 2.57515 2.58967 2.59317 2.60127 2.61418 2.62406 2.63739 2.67175 2.68337 2.69523 2.71380 2.71791 2.73513 2.74076 2.74970 2.75602 2.76676 2.77324 2.78449 2.79246 2.79492 2.80756 2.81048 2.82498 2.82890 2.84287 2.84396 2.85576 2.85959 2.86729 2.86974 2.88915 2.89155 2.89605 2.89724 2.90012 2.91562 2.91836 2.92270 2.92901 2.93195 2.93713 2.95137 2.95877 2.96355 2.96666 2.97969 2.98082 3.00219 3.01519 3.02843 3.03648 3.04078 3.04652 3.05216 3.06188 3.07601 3.08545 3.08729 3.09356 3.09983 3.12768 3.13578 3.14496 3.15296 3.16908 3.18012 3.18559 3.19264 3.19902 3.20617 3.21236 3.22039 3.23955 3.24234 3.24824 3.25280 3.25510 3.27259 3.27612 3.27805 3.28514 3.29473 3.30884 3.31534 3.32014 3.32836 3.33699 3.34785 3.34893 3.35602 3.36740 3.37081 3.37801 3.39089 3.40181 3.41855 3.43805 3.44923 3.45197 3.46283 3.47223 3.48839 3.49881 3.50453 3.51488 3.52865 3.53291 3.54110 3.56020 3.56633 3.57986 3.58208 3.59126 3.59951 3.60822 3.61583 3.62749 3.63435 3.63708 3.65323 3.65408 3.66948 3.67765 3.68118 3.69069 3.69905 3.70893 3.71517 3.72545 3.73533 3.75243 3.76456 3.77001 3.79126 3.79184 3.80428 3.81438 3.82517 3.83486 3.83916 3.85345 3.85997 3.87363 3.88269 3.88706 3.89270 3.90578 3.90825 3.92111 3.94442 3.96160 3.98076 3.98340 4.00776 4.01730 4.03573 4.04109 4.04709 4.05636 4.09377 4.11222 4.11915 4.12071 4.12591 4.13649 4.14858 4.15616 4.16070 4.16540 4.19979 4.21184 4.22359 4.22607 4.23177 4.23755 4.24204 4.25140 4.27608 4.27889 4.29391 4.29571 4.29839 4.30452 4.31261 4.32047 4.32995 4.33684 4.33977 4.35375 4.35864 4.37173 4.37637 4.38237 4.40282 4.40598 4.41001 4.41284 4.41880 4.44325 4.45282 4.45376 4.46652 4.46918 4.47223 4.48090 4.49637 4.49966 4.50657 4.50919 4.53646 4.55229 4.55711 4.56501 4.56960 4.58617 4.60216 4.61234 4.62239 4.62565 4.63404 4.65109 4.65401 4.67154 4.69548 4.69747 4.71008 4.72068 4.73698 4.75875 4.76267 4.77037 4.78848 4.80422 4.81856 4.81944 4.83700 4.86327 4.87032 4.87846 4.90178 4.95486 4.96517 4.98427 4.99465 5.02328 5.06363 5.08196 5.08655 5.08913 5.11441 5.13923 5.14462 5.15201 5.16707 5.17816 5.22058 5.22256 5.24339 5.26987 5.28968 5.31351 5.32775 5.35417 5.37905 5.38559 5.39553 5.46004 5.47560 5.48598 5.53477 5.54660 5.55820 5.58313 5.59410 5.59700 5.63045 5.66052 5.66942 5.68821 5.70689 5.72329 5.75021 5.75383 5.75895 5.78543 5.79604 5.79873 5.82596 5.83905 5.85488 5.87738 5.88094 5.93929 5.96989 5.98313 6.00100 6.04193 6.08728 6.12663 6.16387 6.25267 6.30036 6.31984 6.34079 6.36986 6.43940 6.48877 6.55383 6.66937 6.73533 6.79961 6.92333 7.01654 7.07127 7.10102 7.10402 7.11938 7.15721 7.16438 7.19532 7.19722 7.21553 7.24071 7.24281 7.25565 7.27354 7.29073 7.31205 7.31370 7.33682 7.35263 7.36419 7.36724 7.37148 7.38258 7.38385 7.40364 7.42145 7.42705 7.47199 7.48805 7.49889 7.50372 7.52696 7.55097 7.57587 7.60643 7.62951 7.64324 7.66894 7.69290 7.71926 7.76951 7.81993 7.84680 7.87632 7.91553 7.93780 7.93930 7.95126 7.95908 7.96864 7.99830 8.02638 8.04336 8.08060 8.09329 8.15619 8.16831 8.18897 8.21686 8.22476 8.24408 8.27257 8.29425 8.35046 8.37195 8.38366 8.40879 8.52563 8.52958 8.56626 8.66134 8.67464 9.37420 10.36695 10.37699 10.42088 10.46634 10.52204 10.59920 10.61964 10.67625 10.73808 10.78123 10.87016 10.96287 11.06091 11.17020 11.19487 11.34047 11.35483 11.53142 11.54390 11.87396 14.38060 14.41118 14.42954 14.46576 14.52505 14.52745 14.55114 14.66433 14.70133 14.80188 14.91735 14.98806 15.07989 15.12642 15.21548 24.10882 24.24067 24.30665 24.37519 24.48519 24.53007 24.93364 25.03112 25.14444 25.19216 25.27035 25.39217 25.42474 25.80120 36.06799 36.18306 36.23335 36.38304 50.22345 50.47456 50.50996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.746977 -0.502321 -0.704182 -0.998970 -0.673287 -1.006661 -1.080765 -0.174799 -0.006745 0.384874 -0.277894 0.168373 1.471874 0.944864 0.064054 0.165829 -0.497012 -0.436066 -0.240765 1.064798 0.013865 0.160564 0.140308 0.174508 0.128213 0.182001 0.164186 0.343895 0.185409 0.145955 0.145935 0.138567 0.143780 0.134216 0.134086 0.151363 0.151455 0.143229 0.300244 -0.00000 -0.2008 1.3717 0.4198 1.4484 -110.0250 -123.5381 -126.5580 3.9800 -3.8084 -1.3235 10.0153 -3.4977 -6.5176 3.9800 -3.8084 -1.3235 -25.9664 78.5631 -8.4101 21.9247 -2.9969 2.0875 13.3913 16.2217 0.7692 4.1830 -5056.8648 -3724.2684 -638.4446 17.0108 -152.3353 238.1295 -14.8279 -14.1524 19.1095 -1467.6267 -1032.0563 -794.7172 27.9970 10.8322 -16.8379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.46875 RMSD=5.694e-09 Dipole=0.0817613,0.546549,0.1390446 Quadrupole=8.3220689,-3.4084576,-4.9136113,-0.5354538,-2.784857,-0.1848452 PG=C01 [X(C14H18N4O3)] 0 -0.2717109156 -2.5006606076 -0.8064227935 0 2.4374841455 3.1351561405 -0.2732812006 0 0.3171643742 3.7105310667 0.2392059077 0 -0.6580237192 -0.2779201207 -0.3625453397 0 1.4848848629 -1.0449530019 -0.959671633 0 -1.4450248388 1.7206295778 0.1790422373 0 0.9091790332 1.5187707014 -0.3072768445 0 3.4093050301 -2.3584835191 -0.074224005 0 2.5033047248 -2.0431870762 -1.270982082 0 -2.0462432121 -0.4202574989 -0.1235586976 0 2.6721885136 -2.9911729515 1.1099848764 0 -2.5290459111 0.8523057634 0.2164369481 0 -0.3109724668 1.0576915509 -0.1670993357 0 0.2060605489 -1.3842730464 -0.7289730028 0 -2.9052436147 -1.5136504504 -0.1740220105 0 -3.8644017199 1.0825230289 0.5146366375 0 3.6025914905 -3.2959251795 2.2869720445 0 -4.249951414 -1.284909551 0.1258956061 0 -4.72508508 -0.0135551498 0.4643142995 0 1.1333013293 2.8502838026 -0.0849375893 0 2.8095348027 4.5080197497 -0.0718064466 0 3.9090242399 -1.437462555 0.2514456247 0 4.2009805633 -3.034894257 -0.4197411699 0 1.9911415279 -2.9448285797 -1.6098865457 0 3.100571605 -1.6622509876 -2.1043836623 0 1.8732066753 -2.3191173233 1.4400460181 0 2.1760614523 -3.9092616653 0.776643559 0 1.7436672288 -0.0662766937 -0.8135740583 0 -2.5354146767 -2.4923214023 -0.4335472494 0 -4.2177621733 2.0727601498 0.7745253539 0 4.0829090591 -2.3838981849 2.6560635194 0 3.0564547855 -3.745409245 3.1207437493 0 4.3956756288 -3.9917599445 1.9945334269 0 -4.9400583183 -2.1195977062 0.0943498548 0 -5.7755762457 0.1244276508 0.6908021201 0 2.2711068674 5.1590948969 -0.7630888 0 2.5933711046 4.8201451792 0.9516891492 0 3.8797091258 4.5475672657 -0.26512567 0 -1.3965284438 2.7172408496 0.3662094283