Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF20 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-3266760/Gau-16042.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266760/" 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 CONF20 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 1.3304 1.4168 1.2184 1.4034 1.3795 1.4349 1.4454 1.3335 1.0192 1.3781 1.346 1.0113 1.3025 1.3604 1.5235 1.5252 1.0945 1.094 1.0882 1.0949 1.394 1.3858 1.5218 1.0947 1.0938 1.3812 1.3893 1.0765 1.3866 1.0815 1.0899 1.0911 1.0912 1.3909 1.0814 1.0813 1.0907 1.0908 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.6843 108.7057 123.2636 128.018 122.7433 119.7997 117.3207 110.697 129.3573 119.9455 118.8819 114.0794 107.8255 109.1836 109.1104 109.9794 106.357 112.138 108.4566 109.1148 110.42 109.6143 106.9485 106.4593 133.2021 120.3368 112.4679 109.2041 110.5228 109.4783 108.9214 106.0398 106.9526 130.5336 122.5131 107.185 123.4804 129.3345 118.565 126.777 114.6557 117.3042 121.6537 121.0419 117.0763 121.3901 121.5336 111.4182 111.2263 111.3788 107.5158 107.6049 107.4941 121.9845 118.6585 119.357 120.785 119.4574 119.7576 122.5475 109.6842 127.768 111.9436 111.9398 105.877 108.4998 109.2671 109.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.0284 -179.8446 -60.5755 61.5027 -179.5516 0.0986 179.596 178.8906 -1.6119 0.0003 179.9835 -178.7177 1.2656 -3.5646 175.9298 174.9831 -5.5225 -122.5236 -0.3238 115.8388 53.1163 175.3161 -68.5213 -3.0034 177.5511 -178.7449 1.8095 0.1645 -179.5582 -179.6863 0.5909 -0.1027 179.9154 179.7642 -0.2177 -178.8887 1.0906 178.8538 -0.9502 -62.723 176.202 58.6281 175.9194 54.8444 -62.7295 60.7631 -60.312 -177.8859 -176.9972 -55.2515 61.0313 -56.3538 65.392 -178.3252 59.9482 -178.306 -62.0233 -0.157 179.5932 -179.7325 0.0176 -179.4285 0.7304 0.0131 -179.828 179.8573 -60.1969 59.6948 58.2676 178.2134 -61.8949 -57.2674 62.6784 -177.4299 179.6685 -0.2705 -0.0171 -179.956 -0.0444 179.9979 179.7978 -0.1599 -0.0141 -179.9729 179.9248 -0.034 0.0459 -179.9953 -179.9967 -0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1699.9941861346 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= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.97D-07 NBFU= 568 Berny optimization. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00283 0.00355 0.00413 0.00470 0.00489 0.01423 0.01644 0.01928 0.02005 0.02108 0.02167 0.02219 0.02221 0.02234 0.02240 0.02253 0.02283 0.02303 0.02379 0.02420 0.02616 0.02814 0.03533 0.03578 0.04191 0.04530 0.04825 0.04900 0.05297 0.05535 0.05593 0.05745 0.08443 0.08583 0.09783 0.10242 0.10714 0.11888 0.12251 0.12349 0.13027 0.13492 0.15537 0.15942 0.16000 0.16001 0.16003 0.16004 0.16009 0.16030 0.16097 0.16208 0.16315 0.21805 0.21982 0.22113 0.22265 0.22662 0.23390 0.23583 0.24026 0.24488 0.24697 0.25004 0.25153 0.25453 0.26494 0.28729 0.29971 0.30431 0.30859 0.34224 0.34272 0.34305 0.34365 0.34416 0.34607 0.34681 0.34717 0.34784 0.34829 0.35109 0.35250 0.35809 0.35831 0.35848 0.36243 0.36964 0.38176 0.39385 0.40491 0.43579 0.43685 0.44583 0.45487 0.45717 0.46528 0.47153 0.48115 0.48366 0.50914 0.52570 0.53978 0.56995 0.59361 0.60420 0.86933 0.93264 1.00444 1.09771 -3.72241454e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.29975 2.54749 2.71474 2.32291 2.67448 2.63321 2.73978 2.76013 2.53807 1.93109 2.62610 2.56728 1.91832 2.47898 2.58603 2.89777 2.89485 2.07288 2.07024 2.06184 2.06664 2.65108 2.62897 2.89325 2.07380 2.07033 2.62189 2.63926 2.03724 2.63547 2.04664 2.06630 2.06847 2.06875 2.64339 2.04747 2.04742 2.06290 2.06292 2.05642 2.01858 1.89382 2.15519 2.23385 2.10635 2.11390 2.04675 1.93159 2.27281 2.07878 2.06803 1.98319 1.88752 1.89354 1.91373 1.92099 1.86058 1.97122 1.88707 1.86741 1.92357 1.92656 1.88508 1.86199 2.31525 2.10593 1.96738 1.90622 1.90992 1.91338 1.91015 1.85331 1.86683 2.28309 2.13326 1.87054 2.15625 2.25639 2.07740 2.20144 2.00425 2.04610 2.10654 2.13054 2.04406 2.11467 2.12446 1.94516 1.93670 1.94016 1.88085 1.88101 1.87710 2.12663 2.07261 2.08394 2.11039 2.08357 2.08923 2.13132 1.91890 2.23296 1.93205 1.93205 1.83847 1.90237 1.92937 1.92925 -0.00127 3.14038 -1.05434 1.05719 -3.14024 0.00377 3.13919 3.12008 -0.02768 -0.00295 3.13533 -3.11778 0.02049 -0.06819 3.05987 3.04299 -0.11214 -1.45599 0.67729 2.70384 1.48803 -2.66188 -0.63533 -0.10731 3.04894 -3.05870 0.09755 0.00137 -3.13767 -3.13535 0.00880 0.00098 -3.13704 3.13831 0.00030 -3.13475 0.00274 3.13817 -0.00336 -1.08360 3.08691 1.00605 3.07064 0.95796 -1.12290 1.05902 -1.05366 -3.13452 3.13352 -1.01831 1.00365 -1.03533 1.09602 3.11799 1.00607 3.13742 -1.12380 -0.00312 3.13620 -3.13943 -0.00012 -3.13449 0.01055 0.00023 -3.13791 3.14158 -1.04538 1.04279 1.01427 3.11050 -1.08452 -1.01187 1.08436 -3.11066 3.13902 -0.00222 0.00031 -3.14093 -0.00056 -3.14082 3.13754 -0.00273 -0.00062 3.14105 3.14061 -0.00090 0.00077 -3.14090 3.14104 -0.00064 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00018 -0.00019 -0.00019 -0.00016 -0.00017 -0.00016 -0.00019 -0.00020 -0.00020 -0.00002 0.00006 -0.00007 0.00001 -0.00005 -0.00007 0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 0.00007 0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 2.29976 2.54747 2.71473 2.32293 2.67449 2.63319 2.73978 2.76011 2.53808 1.93110 2.62609 2.56728 1.91833 2.47899 2.58603 2.89779 2.89485 2.07288 2.07024 2.06184 2.06664 2.65109 2.62899 2.89326 2.07380 2.07033 2.62191 2.63924 2.03724 2.63546 2.04664 2.06630 2.06846 2.06875 2.64342 2.04747 2.04742 2.06290 2.06291 2.05642 2.01856 1.89382 2.15519 2.23386 2.10634 2.11392 2.04676 1.93158 2.27283 2.07877 2.06803 1.98321 1.88753 1.89353 1.91372 1.92099 1.86055 1.97123 1.88706 1.86740 1.92356 1.92659 1.88506 1.86198 2.31526 2.10593 1.96739 1.90620 1.90992 1.91337 1.91014 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20142 2.00426 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.94516 1.93670 1.94016 1.88085 1.88100 1.87710 2.12663 2.07262 2.08393 2.11039 2.08357 2.08922 2.13133 1.91889 2.23296 1.93203 1.93204 1.83847 1.90239 1.92936 1.92927 -0.00121 3.14044 -1.05475 1.05677 -3.14063 0.00371 3.13919 3.12017 -0.02754 -0.00284 3.13534 -3.11783 0.02034 -0.06830 3.05980 3.04306 -0.11204 -1.45562 0.67765 2.70417 1.48844 -2.66147 -0.63495 -0.10730 3.04891 -3.05873 0.09748 0.00146 -3.13766 -3.13560 0.00846 0.00086 -3.13706 3.13849 0.00058 -3.13495 0.00242 3.13814 -0.00339 -1.08380 3.08671 1.00586 3.07043 0.95775 -1.12310 1.05884 -1.05384 -3.13469 3.13334 -1.01851 1.00346 -1.03549 1.09586 3.11783 1.00588 3.13722 -1.12400 -0.00313 3.13625 -3.13950 -0.00011 -3.13454 0.01049 0.00024 -3.13792 3.14150 -1.04545 1.04272 1.01421 3.11044 -1.08457 -1.01193 1.08430 -3.11072 3.13909 -0.00214 0.00028 -3.14094 -0.00056 -3.14082 3.13754 -0.00272 -0.00060 3.14106 3.14062 -0.00091 0.00076 -3.14089 3.14102 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001779 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.560164e-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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.531 1.0974 1.0956 1.3874 1.3966 1.0781 1.3946 1.083 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 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 38 115.6563 108.5081 123.4832 127.9903 120.685 121.1177 117.27 110.6718 130.2225 119.1051 118.4892 113.6285 108.1467 108.492 109.6486 110.0644 106.6033 112.9428 108.121 106.9948 110.2124 110.3837 108.0071 106.684 132.6543 120.6608 112.7223 109.2181 109.4301 109.6286 109.4434 106.187 106.9615 130.8113 122.2271 107.1741 123.544 129.2816 119.0265 126.1331 114.8352 117.2327 120.6958 122.0712 117.116 121.1616 121.7224 111.4495 110.9647 111.1632 107.7646 107.7739 107.5496 121.8471 118.752 119.4009 120.9163 119.3796 119.7041 122.1159 109.9447 127.9394 110.6982 110.698 105.3368 108.9978 110.5445 110.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0727 179.9307 -60.409 60.5724 -179.9224 0.2159 179.8622 178.7674 -1.5862 -0.1688 179.6409 -178.6359 1.1738 -3.9069 175.3177 174.3503 -6.4252 -83.422 38.8058 154.9186 85.2577 -152.5146 -36.4018 -6.1484 174.6912 -175.2503 5.5893 0.0787 -179.7751 -179.6421 0.5041 0.056 -179.7391 179.812 0.0169 -179.6082 0.1569 179.8039 -0.1925 -62.0856 176.8667 57.6423 175.9349 54.8871 -64.3372 60.6776 -60.3702 -179.5945 179.5375 -58.3449 57.5051 -59.32 62.7975 178.6476 57.6434 179.7609 -64.389 -0.1785 179.6907 -179.8761 -0.0069 -179.593 0.6048 0.0132 -179.7891 179.9991 -59.8957 59.7474 58.1132 178.2184 -62.1385 -57.976 62.1292 -178.2278 179.8524 -0.127 0.0177 -179.9618 -0.0318 -179.956 179.7675 -0.1566 -0.0357 179.969 179.9436 -0.0517 0.0444 -179.9604 179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363678342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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1.531888 2.565369 6.088742 0.000000 4.173956 5.488998 4.035659 2.260782 4.592950 1.389671 3.541561 6.626154 5.985167 1.402894 6.857646 0.000000 3.614238 3.446681 2.756080 1.393432 2.877096 1.358546 1.311818 5.028644 4.328728 2.279623 5.032425 2.260480 0.000000 1.216976 5.054280 5.182547 1.449828 1.343091 3.629822 3.011213 3.237703 2.437097 2.523694 3.971318 3.656601 2.555520 0.000000 2.891284 7.081533 6.152813 2.570326 4.482778 3.566420 4.873391 6.116206 5.526579 1.391192 6.832990 2.427773 3.652136 3.163392 0.000000 5.248750 6.676584 4.949941 3.591055 5.942208 2.525169 4.864276 7.912305 7.304918 2.443173 8.169208 1.387446 3.618613 4.918625 2.852323 0.000000 5.526334 6.153014 7.425866 5.994436 4.470969 7.329050 5.663724 2.550028 3.928341 7.097397 1.531040 7.844267 6.195763 5.172425 7.737683 9.075169 0.000000 4.271429 8.026093 6.771621 3.761150 5.839971 4.112007 5.887086 7.478359 6.920635 2.379969 8.138311 2.745937 4.592095 4.538597 1.396636 2.430295 8.974293 0.000000 5.263620 7.860052 6.275508 4.157438 6.452745 3.721736 5.889727 8.268041 7.691730 2.771777 8.726399 2.373585 4.585788 5.254883 2.443153 1.394632 9.573589 1.398823 0.000000 5.573125 1.348076 1.229231 3.614800 4.006441 2.828752 1.368467 5.817625 5.223361 4.561673 5.276673 4.184178 2.303507 4.377157 5.946325 5.337366 6.406260 6.792301 6.545755 0.000000 7.682352 1.436581 2.635826 5.916315 5.774962 5.094292 3.549881 7.132731 6.676112 6.918881 6.236012 6.478562 4.653092 6.468886 8.302030 7.528037 7.207999 9.135413 8.806235 2.357558 0.000000 4.179036 6.698615 7.956037 5.459628 3.415840 7.363014 5.728456 1.096921 2.145324 6.574476 2.163321 7.654802 6.085417 4.155632 6.970198 8.926009 2.789875 8.336203 9.209819 6.820806 7.994378 0.000000 2.958962 6.280872 7.091457 4.205190 2.742930 6.118432 4.900987 1.095523 2.148775 5.163019 2.167571 6.255201 4.968129 3.017098 5.505469 7.454013 2.782693 6.822486 7.681026 6.090433 7.635645 1.757886 0.000000 2.545791 6.204405 7.095438 4.003046 2.077286 6.087471 4.766880 2.167484 1.091079 5.043575 3.501467 6.221301 4.854868 2.592232 5.370499 7.463874 4.713486 6.756500 7.674442 6.035220 7.611810 2.445158 2.484737 0.000000 3.799530 5.059158 6.423923 4.402808 2.064729 6.112331 4.204705 2.171551 1.093619 5.710408 2.805896 6.624546 4.766070 3.270410 6.394727 7.977289 4.235126 7.776570 8.468534 5.241984 6.376985 2.510252 3.062068 1.767539 0.000000 5.182971 4.822422 6.487778 5.406756 3.409156 6.724634 4.611113 2.158172 2.794306 6.739065 1.097409 7.443245 5.433408 4.546749 7.570954 8.796983 2.162684 8.896963 9.438981 5.313190 5.927460 2.505739 3.068156 3.774183 2.588587 0.000000 4.262450 4.195773 5.371751 4.128255 2.722634 5.320755 3.509308 2.159524 2.790417 5.366857 1.095571 5.987233 4.129369 3.531475 6.249134 7.293575 2.158950 7.498206 7.952562 4.312365 5.407721 3.065897 2.523896 3.798350 3.114637 1.753543 0.000000 3.156883 3.319135 4.173547 2.456617 1.021890 3.791504 1.864211 3.040557 2.172631 3.871310 3.120697 4.493605 2.433767 2.026292 4.911916 5.879831 4.561826 6.189447 6.596130 3.068678 4.753820 3.996996 3.419130 2.978272 2.390571 3.292747 2.540065 0.000000 2.304052 7.508911 6.860286 2.902722 4.302736 4.394708 5.286379 5.659485 5.106575 2.151477 6.575503 3.407684 4.196858 2.972315 1.078060 3.930358 7.448733 2.170652 3.427262 6.489001 8.813114 6.400947 4.992298 4.781237 6.036809 7.338040 6.151068 4.933372 0.000000 6.248891 6.824331 4.856152 4.414446 6.726824 2.858849 5.270983 8.736020 8.134873 3.425698 8.858457 2.157100 4.145782 5.811452 3.935315 1.083036 9.747748 3.420137 2.169412 5.478952 7.490690 9.778360 8.325832 8.371110 8.740773 9.439744 7.918330 6.533653 5.013326 0.000000 6.367667 5.989689 7.342186 6.520481 5.121990 7.579195 5.848945 3.503118 4.740944 7.638818 2.182672 8.226899 6.506982 5.875779 8.395287 9.445439 1.093437 9.584656 10.057239 6.375045 6.873623 3.792701 3.789602 5.625202 4.918108 2.506117 2.501527 5.012583 8.215581 10.021791 0.000000 5.272194 6.597691 7.573145 5.828798 4.639381 7.179914 5.833449 2.813296 4.242620 6.769251 2.177479 7.542328 6.153458 5.064998 7.287882 8.686168 1.094585 8.455675 9.084622 6.648059 7.689192 3.152746 2.600064 4.910563 4.785057 3.078193 2.521265 4.838429 6.985233 9.384792 1.767501 0.000000 6.049850 7.019779 8.411216 6.805165 5.080559 8.285468 6.564862 2.815227 4.249904 7.913014 2.180080 8.754972 7.105270 5.827971 8.460132 9.994345 1.094735 9.729509 10.423052 7.345699 8.069441 2.609243 3.136424 4.896441 4.463278 2.528035 3.076746 5.280393 8.060836 10.712147 1.767727 1.766126 0.000000 4.778844 9.064804 7.853833 4.682587 6.597024 5.193827 6.899398 8.062587 7.548760 3.362669 8.839496 3.829340 5.620435 5.263870 2.140161 3.404315 9.611221 1.083476 2.149113 7.850381 10.199478 8.840844 7.334527 7.261201 8.447532 9.636953 8.279967 7.051729 2.490496 4.308264 10.282958 9.032539 10.302513 0.000000 6.286045 8.802251 7.087776 5.239068 7.535527 4.644182 6.901456 9.322735 8.765419 3.855072 9.777546 3.360722 5.609651 6.329784 3.416003 2.145097 10.580771 2.152334 1.083448 7.469750 9.673068 10.255310 8.702863 8.721726 9.547605 10.505455 8.995095 7.672774 4.314127 2.495733 11.048937 10.050982 11.435198 2.467593 0.000000 8.071111 2.089021 2.630681 6.188547 6.248824 5.151362 3.913072 7.862141 7.233980 7.084895 7.100035 6.525389 4.882944 6.857962 8.466820 7.480249 8.164325 9.213381 8.790476 2.661429 1.091639 8.732291 8.355445 8.089871 6.912784 6.788420 6.270696 5.243125 9.042053 7.353565 7.893955 8.627207 9.017343 10.284318 9.606933 0.000000 8.039833 2.089026 2.631960 6.186844 6.271046 5.151450 3.914479 7.513110 7.221422 7.081174 6.512700 6.523167 4.883282 6.848836 8.462315 7.478423 7.313194 9.209358 8.787532 2.662588 1.091649 8.417503 7.911936 8.185297 7.040161 6.322167 5.607157 5.271955 9.036154 7.353115 6.880175 7.698945 8.240940 10.279711 9.604167 1.777425 0.000000 8.187131 2.018645 3.694653 6.623343 6.120221 6.046540 4.242324 7.211344 6.818251 7.733698 6.218491 7.414910 5.454231 6.985656 9.097317 8.522750 7.140609 10.013536 9.768257 3.233537 1.088211 7.969503 7.835601 7.790435 6.376565 5.739932 5.525600 5.111557 9.523004 8.535875 6.732255 7.752639 7.911388 11.062147 10.665990 1.791550 1.791486 0.000000 5.465386 3.912004 1.987523 3.169428 4.921313 1.015133 2.685948 6.996302 6.367283 3.241282 6.799463 2.187149 2.053721 4.535154 4.524520 2.964786 7.821379 4.921845 4.307335 2.575770 4.595560 8.072409 6.893141 6.901801 6.731842 7.163008 5.787167 4.362962 5.392280 2.924145 7.944291 7.726462 8.815464 6.002891 5.100348 4.551271 4.551975 5.623349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317753 0.2312998 0.1487117 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= 584 584 584 584 584 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 1.52910770e-01 7.16102561e-01 1.64977301e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.007162520 -0.014615506 -0.001339126 0.012824947 -0.005959292 -0.001487387 -0.009067548 0.014645253 0.003165735 -0.000183535 -0.003602921 -0.000782054 0.005844423 0.003020184 -0.000865161 -0.003196459 0.010685498 0.002308655 0.007529101 -0.003967981 -0.001129773 0.000827271 -0.002050436 0.001224536 0.002290491 -0.006470337 -0.002836416 -0.003592447 -0.003165730 -0.000595819 -0.000089822 0.002568198 -0.000802510 -0.004575608 0.002372515 0.000619728 0.003431662 0.001037347 -0.000068375 0.002364308 0.002784265 -0.000215101 0.000089331 -0.006012880 -0.001248717 -0.001584805 0.005243037 0.001114555 0.002546059 0.000483255 0.002008427 -0.004006336 -0.003613631 -0.000638696 -0.005393651 0.001756260 0.000439527 -0.003429140 -0.007403690 -0.001343733 0.007242286 0.010315231 0.002071230 0.000969506 -0.001437629 -0.000372534 -0.001055288 0.000230104 0.001413760 -0.002024773 -0.000245433 0.000105613 0.000743515 0.000703145 -0.001464315 0.000619586 -0.000018018 -0.001846165 -0.001230620 0.000838648 0.000085317 -0.000266070 0.002498365 0.000775111 0.001975195 -0.000497951 -0.000117127 0.000262860 0.001231352 0.000233134 0.001470429 0.001939273 0.000111380 -0.001228026 -0.000335987 0.002109114 0.001225066 -0.002061981 -0.000497823 -0.001149865 -0.001108470 -0.000179841 -0.001514580 0.000437613 0.000140273 -0.002202851 -0.000337556 -0.001368714 -0.002203060 -0.000937728 0.001139859 0.001416572 -0.001245845 -0.000293706 0.001484395 0.002299462 0.000427137 0.014645253 0.003739159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399114113206 -989.399116021993 -0.000001908787 -989.399116019860 0.000000002133 -989.399116045656 -0.000000025796 -989.399116046446 -0.000000000789 -989.399116046670 -0.000000000224 -989.399116046762 -0.000000000092 -989.399116046642 0.000000000120 -989.399116047 8 9.853594792816e+02 -5.683143093634e+03 2.020581178898e+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) PT60895.100S Wed Mar 16 03:31:06 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 -0.353155 -0.068477 -0.324085 -0.229240 -0.248369 -0.281063 -0.616345 -0.113211 -0.257547 1.098468 -0.135906 0.373797 0.430098 0.052388 -0.595773 -0.681413 -0.573908 -0.427747 -0.188545 0.119706 -0.106120 0.139268 0.149814 0.181470 0.156577 0.135883 0.162676 0.406301 0.168954 0.118383 0.137460 0.135572 0.132185 0.130084 0.129145 0.154864 0.156665 0.155215 0.375932 -0.00000 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15867 -1.11781 -1.08517 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79924 -0.77124 -0.76751 -0.74078 -0.73082 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0.25074 0.25420 0.25691 0.25847 0.26232 0.26482 0.26569 0.26769 0.27711 0.27987 0.28390 0.28820 0.29139 0.29252 0.29838 0.30094 0.30477 0.30926 0.31285 0.31346 0.31905 0.32262 0.32679 0.32935 0.33298 0.33992 0.34208 0.34722 0.35138 0.35677 0.35830 0.36331 0.37395 0.38571 0.39742 0.39985 0.40373 0.41131 0.41935 0.42609 0.42713 0.43463 0.44039 0.44534 0.44929 0.45608 0.46430 0.46935 0.47854 0.48915 0.49711 0.50583 0.51501 0.51819 0.51878 0.52928 0.53163 0.53650 0.53724 0.54573 0.55537 0.56334 0.56840 0.57237 0.57297 0.57764 0.58666 0.59112 0.60081 0.60459 0.60955 0.61510 0.63187 0.63286 0.64150 0.64192 0.64809 0.65437 0.65989 0.66431 0.66745 0.67907 0.68650 0.69075 0.69656 0.69961 0.70279 0.70839 0.71082 0.71777 0.72479 0.72791 0.73683 0.73991 0.74695 0.75128 0.75273 0.76266 0.76730 0.77255 0.77616 0.79200 0.79598 0.81403 0.82486 0.83254 0.84218 0.85646 0.85862 0.86657 0.88392 0.88979 0.89949 0.90384 0.91925 0.91995 0.92777 0.93401 0.95103 0.95623 0.96807 0.97644 0.98533 0.99020 0.99833 0.99972 1.00720 1.01509 1.01591 1.02517 1.03455 1.05295 1.06071 1.06886 1.07487 1.07821 1.08427 1.09095 1.10636 1.11692 1.12395 1.12417 1.13870 1.14540 1.15399 1.16232 1.16744 1.17500 1.18368 1.20687 1.21798 1.23086 1.25511 1.25745 1.27993 1.28632 1.29432 1.30527 1.31474 1.33349 1.34888 1.36759 1.37086 1.37576 1.38701 1.40244 1.41696 1.42624 1.43414 1.45104 1.46561 1.46685 1.49281 1.50474 1.50800 1.52053 1.52985 1.53697 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58520 1.58766 1.60448 1.61312 1.62290 1.62639 1.63571 1.64919 1.65369 1.66187 1.67044 1.67906 1.68300 1.69303 1.70177 1.70560 1.71303 1.72423 1.73267 1.73758 1.73968 1.74806 1.75964 1.76714 1.78349 1.79752 1.80602 1.81768 1.83218 1.84280 1.86127 1.86832 1.87099 1.87444 1.88567 1.89175 1.89394 1.89761 1.91486 1.91729 1.93526 1.94513 1.95113 1.97890 1.98541 2.00579 2.01302 2.02619 2.03890 2.05408 2.06853 2.08826 2.09985 2.10497 2.10801 2.12259 2.12696 2.14995 2.17226 2.18005 2.19351 2.19952 2.20338 2.21778 2.22730 2.23865 2.26922 2.27643 2.30940 2.31832 2.32659 2.33945 2.36058 2.38766 2.39390 2.40458 2.41846 2.42247 2.43218 2.44177 2.46083 2.46906 2.48271 2.49358 2.51474 2.52072 2.52839 2.53237 2.53711 2.54278 2.54466 2.56065 2.58069 2.59042 2.60668 2.61110 2.62179 2.63184 2.63883 2.65779 2.67048 2.67488 2.69191 2.70325 2.71290 2.71755 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77428 2.78734 2.79278 2.80813 2.81103 2.81456 2.82076 2.82683 2.84507 2.85405 2.85811 2.86517 2.87383 2.88516 2.89167 2.90994 2.91687 2.92753 2.93435 2.95082 2.95730 2.98444 2.99878 3.00370 3.00638 3.03454 3.04289 3.04811 3.06279 3.07168 3.11621 3.14163 3.20250 3.21803 3.24778 3.26064 3.31237 3.32134 3.35803 3.36134 3.36871 3.40501 3.41855 3.43972 3.46517 3.49457 3.52716 3.54630 3.56759 3.61410 3.63638 3.64375 3.67162 3.71364 3.75417 3.76979 3.78531 3.81159 3.82331 3.82431 3.84655 3.85960 3.87428 3.89363 3.89526 3.92341 3.94421 3.96477 3.97036 4.03014 4.04075 4.06414 4.09627 4.12094 4.12896 4.21360 4.21815 4.34869 4.46834 4.70387 4.78092 4.83628 4.89450 4.95114 4.98187 5.04535 5.08884 5.09313 5.17479 5.27523 5.33740 5.34761 5.44522 5.71355 5.83296 5.89759 23.61636 23.82337 23.85728 23.87475 23.88669 23.90731 23.91205 23.92898 23.94564 23.96223 23.97653 24.05759 24.09272 24.18108 35.52120 35.64040 35.69785 35.72887 49.92571 50.01187 50.06038 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 -0.335071 -0.082810 -0.320839 -0.194630 -0.237645 -0.289302 -0.587640 -0.043268 -0.268279 1.075747 -0.152009 0.380961 0.360907 -0.023563 -0.546717 -0.673816 -0.581002 -0.442712 -0.187372 0.108269 -0.083870 0.133526 0.160291 0.178501 0.152117 0.134066 0.155561 0.402772 0.170908 0.120635 0.137781 0.135660 0.132244 0.132364 0.131159 0.156523 0.157064 0.156240 0.377249 -0.00000 1.21770321e-03 6.40997351e-01 1.41478292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 1.6293 0.3596 1.6685 -107.9621 -125.7218 -126.7851 0.7574 -4.1802 -0.1845 12.1942 -5.5655 -6.6288 0.7574 -4.1802 -0.1845 -25.6203 65.0250 -10.3141 33.2192 12.1911 6.1424 16.2750 11.5654 -4.1064 2.8143 -5402.5052 -3557.6463 -599.7962 65.9905 -138.5542 219.2047 -28.9263 -3.0981 18.4879 -1379.6268 -1105.7578 -707.0263 41.7454 -26.2227 -4.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.399116 3.783E-9 5.161E-6 9.1843574,-4.0711295,-5.1132279,-1.0998663,-2.6468432,0.2141019 C01 [X(C14H18N4O3)] 0.0765124 0.6361507 0.1426651 0.000000158 -0.000003027 0.000001545 -0.000007769 0.000002226 -0.000003389 -0.000011388 0.000015555 0.000004719 0.000006821 0.000006258 -0.000002028 0.000004593 -0.000010049 -0.000000015 -0.000004737 -0.000004488 0.000012951 0.000008240 -0.000003004 0.000004962 0.000003300 0.000004020 -0.000002329 -0.000005700 0.000005567 -0.000000591 -0.000001019 0.000003987 0.000001616 -0.000000315 -0.000001191 -0.000001811 0.000013211 0.000000667 -0.000005307 -0.000014034 -0.000006004 -0.000006870 -0.000001019 -0.000000721 -0.000002137 -0.000012017 -0.000003514 0.000000290 -0.000011900 -0.000004527 0.000003781 0.000000576 -0.000000686 0.000003387 0.000008544 -0.000010598 -0.000003056 0.000000876 0.000014077 0.000002411 0.000024220 -0.000005869 -0.000004520 -0.000000711 -0.000001331 0.000004198 -0.000000906 -0.000001234 0.000001554 -0.000000776 -0.000002116 0.000000794 0.000000874 0.000002389 -0.000001345 -0.000000964 0.000000885 -0.000002310 -0.000000489 -0.000001517 -0.000000256 0.000000251 -0.000000256 0.000000005 0.000000620 0.000004130 -0.000001827 -0.000000284 0.000000532 0.000000001 0.000000379 0.000000629 0.000000367 0.000001089 -0.000000782 -0.000000544 0.000000751 0.000000403 -0.000000563 -0.000000082 -0.000000388 -0.000000376 -0.000001256 0.000000779 0.000000954 -0.000000528 -0.000000917 0.000000613 0.000000197 -0.000001188 -0.000001864 -0.000001223 -0.000001331 -0.000000114 0.000000314 -0.000000807 0.000000337 0.000002105 0.000003438 -0.000003234 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-GANDULLAS PAULAPLA Optimization benomyl CONF20 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 CONF20 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/CONF20/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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.531 1.0974 1.0956 1.3874 1.3966 1.0781 1.3946 1.083 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 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 38 115.6563 108.5081 123.4832 127.9903 120.685 121.1177 117.27 110.6718 130.2225 119.1051 118.4892 113.6285 108.1467 108.492 109.6486 110.0644 106.6033 112.9428 108.121 106.9948 110.2124 110.3837 108.0071 106.684 132.6543 120.6608 112.7223 109.2181 109.4301 109.6286 109.4434 106.187 106.9615 130.8113 122.2271 107.1741 123.544 129.2816 119.0265 126.1331 114.8352 117.2327 120.6958 122.0712 117.116 121.1616 121.7224 111.4495 110.9647 111.1632 107.7646 107.7739 107.5496 121.8471 118.752 119.4009 120.9163 119.3796 119.7041 122.1159 109.9447 127.9394 110.6982 110.698 105.3368 108.9978 110.5445 110.5378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0727 179.9307 -60.409 60.5724 -179.9224 0.2159 179.8622 178.7674 -1.5862 -0.1688 179.6409 -178.6359 1.1738 -3.9069 175.3177 174.3503 -6.4252 -83.422 38.8058 154.9186 85.2577 -152.5146 -36.4018 -6.1484 174.6912 -175.2503 5.5893 0.0787 -179.7751 -179.6421 0.5041 0.056 -179.7391 179.812 0.0169 -179.6082 0.1569 179.8039 -0.1925 -62.0856 176.8667 57.6423 175.9349 54.8871 -64.3372 60.6776 -60.3702 -179.5945 179.5375 -58.3449 57.5051 -59.32 62.7975 178.6476 57.6434 179.7609 -64.389 -0.1785 179.6907 -179.8761 -0.0069 -179.593 0.6048 0.0132 -179.7891 179.9991 -59.8957 59.7474 58.1132 178.2184 -62.1385 -57.976 62.1292 -178.2278 179.8524 -0.127 0.0177 -179.9618 -0.0318 -179.956 179.7675 -0.1566 -0.0357 179.969 179.9436 -0.0517 0.0444 -179.9604 179.9681 -0.0367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00229 0.00259 0.00284 0.00314 0.00361 0.00447 0.00502 0.01081 0.01227 0.01335 0.01578 0.01646 0.01708 0.01827 0.01931 0.02027 0.02408 0.02729 0.02965 0.02981 0.03382 0.03423 0.03759 0.03867 0.03896 0.03988 0.04348 0.04562 0.04597 0.04815 0.04920 0.05610 0.07089 0.07385 0.08334 0.08337 0.08462 0.09596 0.09950 0.10877 0.10989 0.11953 0.12012 0.12043 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17333 0.18652 0.18678 0.18755 0.19329 0.19347 0.19632 0.21752 0.22085 0.22347 0.23362 0.23427 0.23892 0.24650 0.25082 0.27064 0.27564 0.28251 0.29019 0.31062 0.31133 0.32085 0.32418 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33501 0.33504 0.33757 0.34071 0.34497 0.35508 0.35648 0.35881 0.35933 0.36192 0.36803 0.37519 0.39344 0.39482 0.40433 0.41045 0.41957 0.44923 0.46061 0.46502 0.48351 0.50395 0.50776 0.51231 0.54442 0.75512 0.81137 0.83608 0.90014 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00049217 0.00000011 0.00000007 0.00000001 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 2.29975 2.54749 2.71474 2.32291 2.67448 2.63321 2.73978 2.76013 2.53807 1.93109 2.62610 2.56728 1.91832 2.47898 2.58603 2.89777 2.89485 2.07288 2.07024 2.06184 2.06664 2.65108 2.62897 2.89325 2.07380 2.07033 2.62189 2.63926 2.03724 2.63547 2.04664 2.06630 2.06847 2.06875 2.64339 2.04747 2.04742 2.06290 2.06292 2.05642 2.01858 1.89382 2.15519 2.23385 2.10635 2.11390 2.04675 1.93159 2.27281 2.07878 2.06803 1.98319 1.88752 1.89354 1.91373 1.92099 1.86058 1.97122 1.88707 1.86741 1.92357 1.92656 1.88508 1.86199 2.31525 2.10593 1.96738 1.90622 1.90992 1.91338 1.91015 1.85331 1.86683 2.28309 2.13326 1.87054 2.15625 2.25639 2.07740 2.20144 2.00425 2.04610 2.10654 2.13054 2.04406 2.11467 2.12446 1.94516 1.93670 1.94016 1.88085 1.88101 1.87710 2.12663 2.07261 2.08394 2.11039 2.08357 2.08923 2.13132 1.91890 2.23296 1.93205 1.93205 1.83847 1.90237 1.92937 1.92925 -0.00127 3.14038 -1.05434 1.05719 -3.14024 0.00377 3.13919 3.12008 -0.02768 -0.00295 3.13533 -3.11778 0.02049 -0.06819 3.05987 3.04299 -0.11214 -1.45599 0.67729 2.70384 1.48803 -2.66188 -0.63533 -0.10731 3.04894 -3.05870 0.09755 0.00137 -3.13767 -3.13535 0.00880 0.00098 -3.13704 3.13831 0.00030 -3.13475 0.00274 3.13817 -0.00336 -1.08360 3.08691 1.00605 3.07064 0.95796 -1.12290 1.05902 -1.05366 -3.13452 3.13352 -1.01831 1.00365 -1.03533 1.09602 3.11799 1.00607 3.13742 -1.12380 -0.00312 3.13620 -3.13943 -0.00012 -3.13449 0.01055 0.00023 -3.13791 3.14158 -1.04538 1.04279 1.01427 3.11050 -1.08452 -1.01187 1.08436 -3.11066 3.13902 -0.00222 0.00031 -3.14093 -0.00056 -3.14082 3.13754 -0.00273 -0.00062 3.14105 3.14061 -0.00090 0.00077 -3.14090 3.14104 -0.00064 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00010 -0.00008 -0.00012 0.00012 0.00006 -0.00049 -0.00054 -0.00014 -0.00008 0.00039 0.00045 -0.00025 -0.00031 -0.00001 -0.00002 -0.00023 -0.00024 -0.00022 -0.00025 -0.00026 -0.00024 -0.00022 -0.00023 -0.00021 -0.00025 -0.00025 -0.00025 -0.00021 -0.00021 -0.00021 -0.00024 -0.00024 -0.00024 -0.00005 -0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00018 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00017 -0.00016 0.00004 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.29975 2.54746 2.71474 2.32294 2.67449 2.63319 2.73979 2.76011 2.53807 1.93110 2.62609 2.56728 1.91833 2.47900 2.58604 2.89778 2.89484 2.07288 2.07024 2.06184 2.06664 2.65108 2.62900 2.89326 2.07380 2.07033 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06846 2.06875 2.64342 2.04747 2.04742 2.06290 2.06291 2.05642 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.88754 1.89352 1.91372 1.92100 1.86055 1.97123 1.88708 1.86740 1.92356 1.92658 1.88506 1.86198 2.31526 2.10593 1.96739 1.90620 1.90992 1.91338 1.91014 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20143 2.00425 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.94516 1.93670 1.94016 1.88085 1.88100 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.93202 1.93205 1.83847 1.90238 1.92935 1.92927 -0.00117 3.14046 -1.05502 1.05651 -3.14089 0.00374 3.13913 3.11994 -0.02785 -0.00285 3.13537 -3.11757 0.02065 -0.06813 3.05996 3.04291 -0.11218 -1.45569 0.67759 2.70411 1.48855 -2.66136 -0.63484 -0.10718 3.04903 -3.05878 0.09743 0.00149 -3.13761 -3.13583 0.00825 0.00084 -3.13712 3.13871 0.00074 -3.13500 0.00243 3.13816 -0.00338 -1.08382 3.08667 1.00583 3.07040 0.95770 -1.12314 1.05881 -1.05388 -3.13473 3.13327 -1.01856 1.00340 -1.03554 1.09581 3.11778 1.00583 3.13718 -1.12404 -0.00317 3.13619 -3.13946 -0.00010 -3.13447 0.01058 0.00022 -3.13791 3.14140 -1.04555 1.04262 1.01410 3.11034 -1.08468 -1.01204 1.08419 -3.11082 3.13906 -0.00216 0.00028 -3.14093 -0.00055 -3.14082 3.13753 -0.00274 -0.00061 3.14106 3.14061 -0.00091 0.00077 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001953 0.000492 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.566336e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8395241462 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 -0.0362047378 0.000000 6.266666 0.000000 6.322027 2.256159 0.000000 2.301144 4.607373 4.149287 0.000000 2.283099 4.339596 5.040182 2.354066 0.000000 4.492050 4.158110 2.660170 2.214778 4.187169 0.000000 4.212908 2.224540 2.334993 2.383833 2.706633 2.413132 0.000000 3.445804 5.800300 6.922884 4.454574 2.496181 6.296176 4.700367 0.000000 2.821853 5.282394 6.341231 3.725074 1.460599 5.641006 4.022633 1.533434 0.000000 2.824547 5.723737 4.773636 1.415271 3.682052 2.244278 3.538879 5.607185 4.952917 0.000000 4.500020 5.042249 6.386746 4.849480 3.064684 6.276832 4.426016 1.531888 2.565369 6.088742 0.000000 4.173956 5.488998 4.035659 2.260782 4.592950 1.389671 3.541561 6.626154 5.985167 1.402894 6.857646 0.000000 3.614238 3.446681 2.756080 1.393432 2.877096 1.358546 1.311818 5.028644 4.328728 2.279623 5.032425 2.260480 0.000000 1.216976 5.054280 5.182547 1.449828 1.343091 3.629822 3.011213 3.237703 2.437097 2.523694 3.971318 3.656601 2.555520 0.000000 2.891284 7.081533 6.152813 2.570326 4.482778 3.566420 4.873391 6.116206 5.526579 1.391192 6.832990 2.427773 3.652136 3.163392 0.000000 5.248750 6.676584 4.949941 3.591055 5.942208 2.525169 4.864276 7.912305 7.304918 2.443173 8.169208 1.387446 3.618613 4.918625 2.852323 0.000000 5.526334 6.153014 7.425866 5.994436 4.470969 7.329050 5.663724 2.550028 3.928341 7.097397 1.531040 7.844267 6.195763 5.172425 7.737683 9.075169 0.000000 4.271429 8.026093 6.771621 3.761150 5.839971 4.112007 5.887086 7.478359 6.920635 2.379969 8.138311 2.745937 4.592095 4.538597 1.396636 2.430295 8.974293 0.000000 5.263620 7.860052 6.275508 4.157438 6.452745 3.721736 5.889727 8.268041 7.691730 2.771777 8.726399 2.373585 4.585788 5.254883 2.443153 1.394632 9.573589 1.398823 0.000000 5.573125 1.348076 1.229231 3.614800 4.006441 2.828752 1.368467 5.817625 5.223361 4.561673 5.276673 4.184178 2.303507 4.377157 5.946325 5.337366 6.406260 6.792301 6.545755 0.000000 7.682352 1.436581 2.635826 5.916315 5.774962 5.094292 3.549881 7.132731 6.676112 6.918881 6.236012 6.478562 4.653092 6.468886 8.302030 7.528037 7.207999 9.135413 8.806235 2.357558 0.000000 4.179036 6.698615 7.956037 5.459628 3.415840 7.363014 5.728456 1.096921 2.145324 6.574476 2.163321 7.654802 6.085417 4.155632 6.970198 8.926009 2.789875 8.336203 9.209819 6.820806 7.994378 0.000000 2.958962 6.280872 7.091457 4.205190 2.742930 6.118432 4.900987 1.095523 2.148775 5.163019 2.167571 6.255201 4.968129 3.017098 5.505469 7.454013 2.782693 6.822486 7.681026 6.090433 7.635645 1.757886 0.000000 2.545791 6.204405 7.095438 4.003046 2.077286 6.087471 4.766880 2.167484 1.091079 5.043575 3.501467 6.221301 4.854868 2.592232 5.370499 7.463874 4.713486 6.756500 7.674442 6.035220 7.611810 2.445158 2.484737 0.000000 3.799530 5.059158 6.423923 4.402808 2.064729 6.112331 4.204705 2.171551 1.093619 5.710408 2.805896 6.624546 4.766070 3.270410 6.394727 7.977289 4.235126 7.776570 8.468534 5.241984 6.376985 2.510252 3.062068 1.767539 0.000000 5.182971 4.822422 6.487778 5.406756 3.409156 6.724634 4.611113 2.158172 2.794306 6.739065 1.097409 7.443245 5.433408 4.546749 7.570954 8.796983 2.162684 8.896963 9.438981 5.313190 5.927460 2.505739 3.068156 3.774183 2.588587 0.000000 4.262450 4.195773 5.371751 4.128255 2.722634 5.320755 3.509308 2.159524 2.790417 5.366857 1.095571 5.987233 4.129369 3.531475 6.249134 7.293575 2.158950 7.498206 7.952562 4.312365 5.407721 3.065897 2.523896 3.798350 3.114637 1.753543 0.000000 3.156883 3.319135 4.173547 2.456617 1.021890 3.791504 1.864211 3.040557 2.172631 3.871310 3.120697 4.493605 2.433767 2.026292 4.911916 5.879831 4.561826 6.189447 6.596130 3.068678 4.753820 3.996996 3.419130 2.978272 2.390571 3.292747 2.540065 0.000000 2.304052 7.508911 6.860286 2.902722 4.302736 4.394708 5.286379 5.659485 5.106575 2.151477 6.575503 3.407684 4.196858 2.972315 1.078060 3.930358 7.448733 2.170652 3.427262 6.489001 8.813114 6.400947 4.992298 4.781237 6.036809 7.338040 6.151068 4.933372 0.000000 6.248891 6.824331 4.856152 4.414446 6.726824 2.858849 5.270983 8.736020 8.134873 3.425698 8.858457 2.157100 4.145782 5.811452 3.935315 1.083036 9.747748 3.420137 2.169412 5.478952 7.490690 9.778360 8.325832 8.371110 8.740773 9.439744 7.918330 6.533653 5.013326 0.000000 6.367667 5.989689 7.342186 6.520481 5.121990 7.579195 5.848945 3.503118 4.740944 7.638818 2.182672 8.226899 6.506982 5.875779 8.395287 9.445439 1.093437 9.584656 10.057239 6.375045 6.873623 3.792701 3.789602 5.625202 4.918108 2.506117 2.501527 5.012583 8.215581 10.021791 0.000000 5.272194 6.597691 7.573145 5.828798 4.639381 7.179914 5.833449 2.813296 4.242620 6.769251 2.177479 7.542328 6.153458 5.064998 7.287882 8.686168 1.094585 8.455675 9.084622 6.648059 7.689192 3.152746 2.600064 4.910563 4.785057 3.078193 2.521265 4.838429 6.985233 9.384792 1.767501 0.000000 6.049850 7.019779 8.411216 6.805165 5.080559 8.285468 6.564862 2.815227 4.249904 7.913014 2.180080 8.754972 7.105270 5.827971 8.460132 9.994345 1.094735 9.729509 10.423052 7.345699 8.069441 2.609243 3.136424 4.896441 4.463278 2.528035 3.076746 5.280393 8.060836 10.712147 1.767727 1.766126 0.000000 4.778844 9.064804 7.853833 4.682587 6.597024 5.193827 6.899398 8.062587 7.548760 3.362669 8.839496 3.829340 5.620435 5.263870 2.140161 3.404315 9.611221 1.083476 2.149113 7.850381 10.199478 8.840844 7.334527 7.261201 8.447532 9.636953 8.279967 7.051729 2.490496 4.308264 10.282958 9.032539 10.302513 0.000000 6.286045 8.802251 7.087776 5.239068 7.535527 4.644182 6.901456 9.322735 8.765419 3.855072 9.777546 3.360722 5.609651 6.329784 3.416003 2.145097 10.580771 2.152334 1.083448 7.469750 9.673068 10.255310 8.702863 8.721726 9.547605 10.505455 8.995095 7.672774 4.314127 2.495733 11.048937 10.050982 11.435198 2.467593 0.000000 8.071111 2.089021 2.630681 6.188547 6.248824 5.151362 3.913072 7.862141 7.233980 7.084895 7.100035 6.525389 4.882944 6.857962 8.466820 7.480249 8.164325 9.213381 8.790476 2.661429 1.091639 8.732291 8.355445 8.089871 6.912784 6.788420 6.270696 5.243125 9.042053 7.353565 7.893955 8.627207 9.017343 10.284318 9.606933 0.000000 8.039833 2.089026 2.631960 6.186844 6.271046 5.151450 3.914479 7.513110 7.221422 7.081174 6.512700 6.523167 4.883282 6.848836 8.462315 7.478423 7.313194 9.209358 8.787532 2.662588 1.091649 8.417503 7.911936 8.185297 7.040161 6.322167 5.607157 5.271955 9.036154 7.353115 6.880175 7.698945 8.240940 10.279711 9.604167 1.777425 0.000000 8.187131 2.018645 3.694653 6.623343 6.120221 6.046540 4.242324 7.211344 6.818251 7.733698 6.218491 7.414910 5.454231 6.985656 9.097317 8.522750 7.140609 10.013536 9.768257 3.233537 1.088211 7.969503 7.835601 7.790435 6.376565 5.739932 5.525600 5.111557 9.523004 8.535875 6.732255 7.752639 7.911388 11.062147 10.665990 1.791550 1.791486 0.000000 5.465386 3.912004 1.987523 3.169428 4.921313 1.015133 2.685948 6.996302 6.367283 3.241282 6.799463 2.187149 2.053721 4.535154 4.524520 2.964786 7.821379 4.921845 4.307335 2.575770 4.595560 8.072409 6.893141 6.901801 6.731842 7.163008 5.787167 4.362962 5.392280 2.924145 7.944291 7.726462 8.815464 6.002891 5.100348 4.551271 4.551975 5.623349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317753 0.2312998 0.1487117 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046717 -989.399116047 1 9.853594797186e+02 -5.683143088690e+03 2.020581173516e+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. 12085 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 73.86% 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= 2.81D+02 8.95D+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= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.53D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 4.39D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.19D-06 2.29D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.61D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.81D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.210 29.020 233.156 -16.845 8.002 136.077 374.349 39.951 352.550 -36.487 16.338 204.007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29810.100S Wed Mar 16 04:33:20 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15867 -1.11781 -1.08517 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79924 -0.77124 -0.76751 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57492 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03751 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15592 0.15776 0.16037 0.16375 0.16819 0.16847 0.17194 0.17410 0.17780 0.17944 0.18595 0.18821 0.19126 0.19338 0.19633 0.19690 0.19952 0.20305 0.20439 0.20824 0.21104 0.21232 0.21673 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26482 0.26569 0.26769 0.27711 0.27987 0.28390 0.28820 0.29139 0.29252 0.29838 0.30094 0.30477 0.30926 0.31285 0.31346 0.31905 0.32262 0.32679 0.32935 0.33298 0.33992 0.34208 0.34722 0.35138 0.35677 0.35830 0.36331 0.37395 0.38571 0.39742 0.39985 0.40373 0.41131 0.41935 0.42609 0.42713 0.43463 0.44039 0.44534 0.44929 0.45608 0.46430 0.46935 0.47854 0.48915 0.49711 0.50583 0.51501 0.51819 0.51878 0.52928 0.53163 0.53650 0.53724 0.54573 0.55537 0.56334 0.56840 0.57237 0.57297 0.57764 0.58666 0.59112 0.60081 0.60459 0.60955 0.61510 0.63187 0.63286 0.64150 0.64192 0.64809 0.65437 0.65989 0.66431 0.66745 0.67907 0.68650 0.69075 0.69656 0.69961 0.70279 0.70839 0.71082 0.71777 0.72479 0.72791 0.73683 0.73991 0.74695 0.75128 0.75273 0.76266 0.76730 0.77255 0.77616 0.79200 0.79598 0.81403 0.82486 0.83254 0.84217 0.85646 0.85862 0.86657 0.88392 0.88979 0.89949 0.90384 0.91925 0.91995 0.92777 0.93401 0.95103 0.95623 0.96807 0.97644 0.98533 0.99020 0.99833 0.99972 1.00720 1.01509 1.01591 1.02517 1.03455 1.05295 1.06071 1.06886 1.07487 1.07821 1.08427 1.09095 1.10636 1.11692 1.12395 1.12417 1.13870 1.14540 1.15399 1.16232 1.16744 1.17500 1.18368 1.20687 1.21798 1.23086 1.25511 1.25745 1.27993 1.28632 1.29432 1.30527 1.31474 1.33349 1.34888 1.36759 1.37086 1.37576 1.38701 1.40244 1.41696 1.42624 1.43414 1.45104 1.46561 1.46685 1.49281 1.50474 1.50800 1.52053 1.52985 1.53697 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58520 1.58766 1.60448 1.61312 1.62290 1.62639 1.63571 1.64919 1.65369 1.66187 1.67044 1.67906 1.68300 1.69303 1.70177 1.70560 1.71303 1.72423 1.73267 1.73758 1.73968 1.74806 1.75964 1.76714 1.78349 1.79752 1.80602 1.81768 1.83218 1.84280 1.86127 1.86832 1.87099 1.87444 1.88567 1.89175 1.89394 1.89761 1.91486 1.91729 1.93526 1.94513 1.95113 1.97890 1.98541 2.00579 2.01302 2.02619 2.03890 2.05408 2.06853 2.08826 2.09985 2.10497 2.10801 2.12259 2.12696 2.14995 2.17226 2.18005 2.19351 2.19952 2.20338 2.21778 2.22730 2.23865 2.26922 2.27643 2.30940 2.31832 2.32659 2.33945 2.36058 2.38766 2.39390 2.40458 2.41846 2.42247 2.43218 2.44177 2.46083 2.46906 2.48271 2.49358 2.51474 2.52072 2.52839 2.53237 2.53711 2.54278 2.54466 2.56065 2.58069 2.59042 2.60668 2.61110 2.62179 2.63184 2.63883 2.65779 2.67048 2.67488 2.69191 2.70325 2.71290 2.71755 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77428 2.78734 2.79278 2.80813 2.81103 2.81456 2.82076 2.82683 2.84507 2.85405 2.85811 2.86517 2.87383 2.88516 2.89167 2.90994 2.91687 2.92753 2.93435 2.95082 2.95730 2.98444 2.99878 3.00370 3.00638 3.03454 3.04289 3.04811 3.06279 3.07168 3.11621 3.14163 3.20250 3.21803 3.24778 3.26064 3.31237 3.32134 3.35803 3.36134 3.36871 3.40501 3.41855 3.43972 3.46517 3.49457 3.52716 3.54630 3.56759 3.61410 3.63638 3.64375 3.67162 3.71364 3.75417 3.76979 3.78531 3.81159 3.82331 3.82431 3.84655 3.85960 3.87428 3.89363 3.89526 3.92341 3.94420 3.96476 3.97036 4.03014 4.04075 4.06414 4.09627 4.12094 4.12896 4.21360 4.21815 4.34869 4.46834 4.70387 4.78092 4.83628 4.89450 4.95114 4.98187 5.04535 5.08884 5.09313 5.17479 5.27523 5.33740 5.34761 5.44522 5.71355 5.83296 5.89759 23.61636 23.82337 23.85728 23.87475 23.88669 23.90731 23.91205 23.92898 23.94564 23.96223 23.97653 24.05759 24.09272 24.18108 35.52120 35.64040 35.69785 35.72887 49.92571 50.01187 50.06038 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 -0.335071 -0.082810 -0.320838 -0.194630 -0.237645 -0.289302 -0.587640 -0.043268 -0.268279 1.075747 -0.152009 0.380961 0.360907 -0.023563 -0.546716 -0.673817 -0.581001 -0.442712 -0.187372 0.108269 -0.083870 0.133526 0.160291 0.178501 0.152117 0.134066 0.155561 0.402772 0.170908 0.120635 0.137781 0.135660 0.132244 0.132363 0.131159 0.156523 0.157064 0.156240 0.377249 -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 -0.335071 -0.082810 -0.320838 -0.194630 0.165126 0.087947 -0.587640 0.250549 0.062339 1.075747 0.137618 0.380961 0.360907 -0.023563 -0.375809 -0.553181 -0.175317 -0.310348 -0.056213 0.108269 0.385956 -0.00000 1.21640345e-03 6.40994951e-01 1.41478675e-01 2.75210199e+02 2.90204837e+01 2.33155676e+02 -1.68453857e+01 8.00167889e+00 1.36077492e+02 -2.9957 -1.1533 -0.0006 -0.0005 0.0007 2.0186 12.6432 26.5305 51.9168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5775 26.5226 51.9167 55.8154 74.2002 80.5143 92.5486 100.2960 125.4110 135.7388 158.7439 164.8106 218.8120 246.0347 250.1450 262.1055 271.5702 300.1931 308.5492 329.0488 350.3060 397.7880 414.6479 419.0060 432.3765 533.9154 556.5535 575.1392 634.2875 652.9539 666.6839 708.6743 735.8431 744.5845 748.1766 754.1038 759.9168 767.5465 783.3423 802.3809 806.6415 855.9948 866.5690 867.4352 894.0030 941.8271 952.0883 964.2635 985.9229 991.3766 998.7167 1039.1345 1047.3015 1070.9826 1106.4456 1131.8062 1139.0771 1154.0731 1173.7704 1175.0670 1188.1979 1209.0658 1215.6225 1238.5636 1267.1899 1272.3565 1293.9162 1302.6031 1330.3717 1337.6179 1353.4916 1358.0443 1396.7916 1399.2718 1406.5724 1414.9358 1416.5062 1474.8737 1484.1528 1487.1275 1488.7321 1497.4521 1498.9585 1499.1937 1501.3337 1509.9972 1511.1303 1605.6008 1638.3508 1645.9445 1664.5387 1686.4840 1777.5410 3003.2609 3011.8576 3016.0931 3033.7153 3040.6988 3043.7006 3061.2544 3079.1423 3083.6474 3101.3381 3111.1697 3147.7857 3172.6155 3185.5591 3196.3816 3252.3891 3370.2486 3536.6716 3.9489 4.2857 4.8724 6.4193 4.7635 1.8151 4.3897 4.1163 2.9525 2.6563 1.4899 3.6373 5.4929 2.6567 1.8068 2.4369 5.7353 4.2655 3.7982 4.3013 6.8550 5.1427 5.8516 3.8851 3.2977 2.7324 6.3915 4.0373 6.5538 6.4746 1.1247 3.2525 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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 -989.399116 4.071E-9 5.154E-6 0.3182289 0.3381716 -989.0609444 -989.0600002 -989.1319586 9.18436,-4.0711221,-5.1132379,-1.0998509,-2.6468401,0.2141038 C01 [X(C14H18N4O3)] 0.0765108 0.6361485 0.1426655 -0.881361 -0.0963006 0.0221103 -0.2609006 -1.1829115 -0.0995479 0.057474 -0.096956 -0.3711702 -1.7445784 -0.9418588 0.0836098 -0.6228273 -1.0268217 -0.0159052 0.1270354 0.0240168 -0.3102719 -0.7987569 0.2245503 0.113383 -0.145502 -1.3467775 -0.1376506 0.0462133 -0.2414301 -0.4095196 -1.1376026 0.2851956 0.1808521 0.1192423 -1.504799 -0.2218315 0.1976087 -0.3151392 -0.161715 -1.3509046 0.2938239 0.0733528 0.1831702 -0.7415311 -0.0033972 0.2870515 -0.053967 -0.4597647 -1.380441 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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 CONF20 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 1687.8395241462 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 -0.0362047378 0.000000 6.266666 0.000000 6.322027 2.256159 0.000000 2.301144 4.607373 4.149287 0.000000 2.283099 4.339596 5.040182 2.354066 0.000000 4.492050 4.158110 2.660170 2.214778 4.187169 0.000000 4.212908 2.224540 2.334993 2.383833 2.706633 2.413132 0.000000 3.445804 5.800300 6.922884 4.454574 2.496181 6.296176 4.700367 0.000000 2.821853 5.282394 6.341231 3.725074 1.460599 5.641006 4.022633 1.533434 0.000000 2.824547 5.723737 4.773636 1.415271 3.682052 2.244278 3.538879 5.607185 4.952917 0.000000 4.500020 5.042249 6.386746 4.849480 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1.088211 7.969503 7.835601 7.790435 6.376565 5.739932 5.525600 5.111557 9.523004 8.535875 6.732255 7.752639 7.911388 11.062147 10.665990 1.791550 1.791486 0.000000 5.465386 3.912004 1.987523 3.169428 4.921313 1.015133 2.685948 6.996302 6.367283 3.241282 6.799463 2.187149 2.053721 4.535154 4.524520 2.964786 7.821379 4.921845 4.307335 2.575770 4.595560 8.072409 6.893141 6.901801 6.731842 7.163008 5.787167 4.362962 5.392280 2.924145 7.944291 7.726462 8.815464 6.002891 5.100348 4.551271 4.551975 5.623349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317753 0.2312998 0.1487117 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046707 -989.399116047 1 9.853594796959e+02 -5.683143093137e+03 2.020581177987e+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. PT190.400S Wed Mar 16 04:33:44 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15867 -1.11781 -1.08517 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79924 -0.77124 -0.76751 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57492 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03751 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15592 0.15776 0.16037 0.16375 0.16819 0.16847 0.17194 0.17410 0.17780 0.17944 0.18595 0.18821 0.19126 0.19338 0.19633 0.19690 0.19952 0.20305 0.20439 0.20824 0.21104 0.21232 0.21673 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26482 0.26569 0.26769 0.27711 0.27987 0.28390 0.28820 0.29139 0.29252 0.29838 0.30094 0.30477 0.30926 0.31285 0.31346 0.31905 0.32262 0.32679 0.32935 0.33298 0.33992 0.34208 0.34722 0.35138 0.35677 0.35830 0.36331 0.37395 0.38571 0.39742 0.39985 0.40373 0.41131 0.41935 0.42609 0.42713 0.43463 0.44039 0.44534 0.44929 0.45608 0.46430 0.46935 0.47854 0.48915 0.49711 0.50583 0.51501 0.51819 0.51878 0.52928 0.53163 0.53650 0.53724 0.54573 0.55537 0.56334 0.56840 0.57237 0.57297 0.57764 0.58666 0.59112 0.60081 0.60459 0.60955 0.61510 0.63187 0.63286 0.64150 0.64192 0.64809 0.65437 0.65989 0.66431 0.66745 0.67907 0.68650 0.69075 0.69656 0.69961 0.70279 0.70839 0.71082 0.71777 0.72479 0.72791 0.73683 0.73991 0.74695 0.75128 0.75273 0.76266 0.76730 0.77255 0.77616 0.79200 0.79598 0.81403 0.82486 0.83254 0.84218 0.85646 0.85862 0.86657 0.88392 0.88979 0.89949 0.90384 0.91925 0.91995 0.92777 0.93401 0.95103 0.95623 0.96807 0.97644 0.98533 0.99020 0.99833 0.99972 1.00720 1.01509 1.01591 1.02517 1.03455 1.05295 1.06071 1.06886 1.07487 1.07821 1.08427 1.09095 1.10636 1.11692 1.12395 1.12417 1.13870 1.14540 1.15399 1.16232 1.16744 1.17500 1.18368 1.20687 1.21798 1.23086 1.25511 1.25745 1.27993 1.28632 1.29432 1.30527 1.31474 1.33349 1.34888 1.36759 1.37086 1.37576 1.38701 1.40244 1.41696 1.42624 1.43414 1.45104 1.46561 1.46685 1.49281 1.50474 1.50800 1.52053 1.52985 1.53697 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58520 1.58766 1.60448 1.61312 1.62290 1.62639 1.63571 1.64919 1.65369 1.66187 1.67044 1.67906 1.68300 1.69303 1.70177 1.70560 1.71303 1.72423 1.73267 1.73758 1.73968 1.74806 1.75964 1.76714 1.78349 1.79752 1.80602 1.81768 1.83218 1.84280 1.86127 1.86832 1.87099 1.87444 1.88567 1.89175 1.89394 1.89761 1.91486 1.91729 1.93526 1.94513 1.95113 1.97890 1.98541 2.00579 2.01302 2.02619 2.03890 2.05408 2.06853 2.08826 2.09985 2.10497 2.10801 2.12259 2.12696 2.14995 2.17226 2.18005 2.19351 2.19952 2.20338 2.21778 2.22730 2.23865 2.26922 2.27643 2.30940 2.31832 2.32659 2.33945 2.36058 2.38766 2.39390 2.40458 2.41846 2.42247 2.43218 2.44177 2.46083 2.46906 2.48271 2.49358 2.51474 2.52072 2.52839 2.53237 2.53711 2.54278 2.54466 2.56065 2.58069 2.59042 2.60668 2.61110 2.62179 2.63184 2.63883 2.65779 2.67048 2.67488 2.69191 2.70325 2.71290 2.71755 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77428 2.78734 2.79278 2.80813 2.81103 2.81456 2.82076 2.82683 2.84507 2.85405 2.85811 2.86517 2.87383 2.88516 2.89167 2.90994 2.91687 2.92753 2.93435 2.95082 2.95730 2.98444 2.99878 3.00370 3.00638 3.03454 3.04289 3.04811 3.06279 3.07168 3.11621 3.14163 3.20250 3.21803 3.24778 3.26064 3.31237 3.32134 3.35803 3.36134 3.36871 3.40501 3.41855 3.43972 3.46517 3.49457 3.52716 3.54630 3.56759 3.61410 3.63638 3.64375 3.67162 3.71364 3.75417 3.76979 3.78531 3.81159 3.82331 3.82431 3.84655 3.85960 3.87428 3.89363 3.89526 3.92341 3.94421 3.96477 3.97036 4.03014 4.04075 4.06414 4.09627 4.12094 4.12896 4.21360 4.21815 4.34869 4.46834 4.70387 4.78092 4.83628 4.89450 4.95114 4.98187 5.04535 5.08884 5.09313 5.17479 5.27523 5.33740 5.34761 5.44522 5.71355 5.83296 5.89759 23.61636 23.82337 23.85728 23.87475 23.88669 23.90731 23.91205 23.92898 23.94564 23.96223 23.97653 24.05759 24.09272 24.18108 35.52120 35.64040 35.69785 35.72887 49.92571 50.01187 50.06038 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 -0.335071 -0.082809 -0.320839 -0.194630 -0.237645 -0.289302 -0.587640 -0.043268 -0.268279 1.075747 -0.152009 0.380962 0.360907 -0.023563 -0.546717 -0.673816 -0.581002 -0.442713 -0.187372 0.108269 -0.083870 0.133526 0.160291 0.178501 0.152117 0.134066 0.155561 0.402772 0.170908 0.120635 0.137781 0.135660 0.132244 0.132364 0.131159 0.156523 0.157064 0.156240 0.377249 -0.00000 0.0031 1.6293 0.3596 1.6685 -107.9621 -125.7219 -126.7851 0.7574 -4.1802 -0.1845 12.1943 -5.5655 -6.6287 0.7574 -4.1802 -0.1845 -25.6202 65.0250 -10.3141 33.2192 12.1912 6.1424 16.2750 11.5654 -4.1064 2.8143 -5402.5056 -3557.6467 -599.7962 65.9902 -138.5542 219.2047 -28.9264 -3.0981 18.4879 -1379.6269 -1105.7578 -707.0263 41.7454 -26.2227 -4.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.409e-09 Dipole=0.0765146,0.6361532,0.1426651 Quadrupole=9.1843575,-4.0711399,-5.1132176,-1.0998818,-2.6468467,0.2141 PG=C01 [X(C14H18N4O3)] 0 -0.4485979042 -2.5966033517 -0.7668503872 0 2.5328308897 2.8967512649 -0.3138215851 0 0.446418538 3.5871510045 0.196556697 0 -0.740328604 -0.3448609964 -0.3929319127 0 1.3511858082 -1.2168639865 -1.0307446905 0 -1.421464385 1.6939001371 0.1406854052 0 0.9193236769 1.3656789863 -0.3453043064 0 2.899146196 -2.8836073135 -0.0027822655 0 2.3078905907 -2.2903046632 -1.2872392161 0 -2.1329884899 -0.4145502167 -0.1507851352 0 3.6963237981 -1.8743593274 0.8294473748 0 -2.5491948207 0.8829581549 0.182913524 0 -0.3237300391 0.9712680542 -0.2034487937 0 0.0692514966 -1.4955635414 -0.7428838833 0 -3.0465472265 -1.4627260507 -0.1971993002 0 -3.8711521928 1.1828092616 0.4787564623 0 4.2674222292 -2.4853218372 2.1118879631 0 -4.3780176515 -1.1636755778 0.1000320655 0 -4.7869982945 0.1320555526 0.4324818332 0 1.2151049353 2.6835925367 -0.1254876534 0 2.9789819212 4.2477894871 -0.1153034585 0 3.545866087 -3.7247396173 -0.2811444001 0 2.0818875124 -3.3016172379 0.5951537995 0 1.8008370847 -3.0665260928 -1.8624183011 0 3.1004050217 -1.8695237961 -1.9124328251 0 4.5129402194 -1.4679600184 0.2192973127 0 3.0539074404 -1.0245014031 1.0850228481 0 1.6626452218 -0.2530817 -0.8951865535 0 -2.7267450453 -2.4606727729 -0.4502661473 0 -4.1735993897 2.1910299616 0.73367373 0 4.8317780414 -1.7479094245 2.6892350229 0 3.4674860936 -2.8698573015 2.7524739458 0 4.939888214 -3.3193640918 1.8869240453 0 -5.1102237123 -1.9618032297 0.0719707044 0 -5.8291061407 0.3249678103 0.6575491722 0 2.4762520684 4.9257921399 -0.8075825756 0 2.7807752788 4.5731912352 0.907695038 0 4.0496080014 4.2287774812 -0.3092122201 0 -1.3208962102 2.6870117191 0.3253738929 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 CONF20 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 1687.8395241462 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 -0.0362047378 0.000000 6.266666 0.000000 6.322027 2.256159 0.000000 2.301144 4.607373 4.149287 0.000000 2.283099 4.339596 5.040182 2.354066 0.000000 4.492050 4.158110 2.660170 2.214778 4.187169 0.000000 4.212908 2.224540 2.334993 2.383833 2.706633 2.413132 0.000000 3.445804 5.800300 6.922884 4.454574 2.496181 6.296176 4.700367 0.000000 2.821853 5.282394 6.341231 3.725074 1.460599 5.641006 4.022633 1.533434 0.000000 2.824547 5.723737 4.773636 1.415271 3.682052 2.244278 3.538879 5.607185 4.952917 0.000000 4.500020 5.042249 6.386746 4.849480 3.064684 6.276832 4.426016 1.531888 2.565369 6.088742 0.000000 4.173956 5.488998 4.035659 2.260782 4.592950 1.389671 3.541561 6.626154 5.985167 1.402894 6.857646 0.000000 3.614238 3.446681 2.756080 1.393432 2.877096 1.358546 1.311818 5.028644 4.328728 2.279623 5.032425 2.260480 0.000000 1.216976 5.054280 5.182547 1.449828 1.343091 3.629822 3.011213 3.237703 2.437097 2.523694 3.971318 3.656601 2.555520 0.000000 2.891284 7.081533 6.152813 2.570326 4.482778 3.566420 4.873391 6.116206 5.526579 1.391192 6.832990 2.427773 3.652136 3.163392 0.000000 5.248750 6.676584 4.949941 3.591055 5.942208 2.525169 4.864276 7.912305 7.304918 2.443173 8.169208 1.387446 3.618613 4.918625 2.852323 0.000000 5.526334 6.153014 7.425866 5.994436 4.470969 7.329050 5.663724 2.550028 3.928341 7.097397 1.531040 7.844267 6.195763 5.172425 7.737683 9.075169 0.000000 4.271429 8.026093 6.771621 3.761150 5.839971 4.112007 5.887086 7.478359 6.920635 2.379969 8.138311 2.745937 4.592095 4.538597 1.396636 2.430295 8.974293 0.000000 5.263620 7.860052 6.275508 4.157438 6.452745 3.721736 5.889727 8.268041 7.691730 2.771777 8.726399 2.373585 4.585788 5.254883 2.443153 1.394632 9.573589 1.398823 0.000000 5.573125 1.348076 1.229231 3.614800 4.006441 2.828752 1.368467 5.817625 5.223361 4.561673 5.276673 4.184178 2.303507 4.377157 5.946325 5.337366 6.406260 6.792301 6.545755 0.000000 7.682352 1.436581 2.635826 5.916315 5.774962 5.094292 3.549881 7.132731 6.676112 6.918881 6.236012 6.478562 4.653092 6.468886 8.302030 7.528037 7.207999 9.135413 8.806235 2.357558 0.000000 4.179036 6.698615 7.956037 5.459628 3.415840 7.363014 5.728456 1.096921 2.145324 6.574476 2.163321 7.654802 6.085417 4.155632 6.970198 8.926009 2.789875 8.336203 9.209819 6.820806 7.994378 0.000000 2.958962 6.280872 7.091457 4.205190 2.742930 6.118432 4.900987 1.095523 2.148775 5.163019 2.167571 6.255201 4.968129 3.017098 5.505469 7.454013 2.782693 6.822486 7.681026 6.090433 7.635645 1.757886 0.000000 2.545791 6.204405 7.095438 4.003046 2.077286 6.087471 4.766880 2.167484 1.091079 5.043575 3.501467 6.221301 4.854868 2.592232 5.370499 7.463874 4.713486 6.756500 7.674442 6.035220 7.611810 2.445158 2.484737 0.000000 3.799530 5.059158 6.423923 4.402808 2.064729 6.112331 4.204705 2.171551 1.093619 5.710408 2.805896 6.624546 4.766070 3.270410 6.394727 7.977289 4.235126 7.776570 8.468534 5.241984 6.376985 2.510252 3.062068 1.767539 0.000000 5.182971 4.822422 6.487778 5.406756 3.409156 6.724634 4.611113 2.158172 2.794306 6.739065 1.097409 7.443245 5.433408 4.546749 7.570954 8.796983 2.162684 8.896963 9.438981 5.313190 5.927460 2.505739 3.068156 3.774183 2.588587 0.000000 4.262450 4.195773 5.371751 4.128255 2.722634 5.320755 3.509308 2.159524 2.790417 5.366857 1.095571 5.987233 4.129369 3.531475 6.249134 7.293575 2.158950 7.498206 7.952562 4.312365 5.407721 3.065897 2.523896 3.798350 3.114637 1.753543 0.000000 3.156883 3.319135 4.173547 2.456617 1.021890 3.791504 1.864211 3.040557 2.172631 3.871310 3.120697 4.493605 2.433767 2.026292 4.911916 5.879831 4.561826 6.189447 6.596130 3.068678 4.753820 3.996996 3.419130 2.978272 2.390571 3.292747 2.540065 0.000000 2.304052 7.508911 6.860286 2.902722 4.302736 4.394708 5.286379 5.659485 5.106575 2.151477 6.575503 3.407684 4.196858 2.972315 1.078060 3.930358 7.448733 2.170652 3.427262 6.489001 8.813114 6.400947 4.992298 4.781237 6.036809 7.338040 6.151068 4.933372 0.000000 6.248891 6.824331 4.856152 4.414446 6.726824 2.858849 5.270983 8.736020 8.134873 3.425698 8.858457 2.157100 4.145782 5.811452 3.935315 1.083036 9.747748 3.420137 2.169412 5.478952 7.490690 9.778360 8.325832 8.371110 8.740773 9.439744 7.918330 6.533653 5.013326 0.000000 6.367667 5.989689 7.342186 6.520481 5.121990 7.579195 5.848945 3.503118 4.740944 7.638818 2.182672 8.226899 6.506982 5.875779 8.395287 9.445439 1.093437 9.584656 10.057239 6.375045 6.873623 3.792701 3.789602 5.625202 4.918108 2.506117 2.501527 5.012583 8.215581 10.021791 0.000000 5.272194 6.597691 7.573145 5.828798 4.639381 7.179914 5.833449 2.813296 4.242620 6.769251 2.177479 7.542328 6.153458 5.064998 7.287882 8.686168 1.094585 8.455675 9.084622 6.648059 7.689192 3.152746 2.600064 4.910563 4.785057 3.078193 2.521265 4.838429 6.985233 9.384792 1.767501 0.000000 6.049850 7.019779 8.411216 6.805165 5.080559 8.285468 6.564862 2.815227 4.249904 7.913014 2.180080 8.754972 7.105270 5.827971 8.460132 9.994345 1.094735 9.729509 10.423052 7.345699 8.069441 2.609243 3.136424 4.896441 4.463278 2.528035 3.076746 5.280393 8.060836 10.712147 1.767727 1.766126 0.000000 4.778844 9.064804 7.853833 4.682587 6.597024 5.193827 6.899398 8.062587 7.548760 3.362669 8.839496 3.829340 5.620435 5.263870 2.140161 3.404315 9.611221 1.083476 2.149113 7.850381 10.199478 8.840844 7.334527 7.261201 8.447532 9.636953 8.279967 7.051729 2.490496 4.308264 10.282958 9.032539 10.302513 0.000000 6.286045 8.802251 7.087776 5.239068 7.535527 4.644182 6.901456 9.322735 8.765419 3.855072 9.777546 3.360722 5.609651 6.329784 3.416003 2.145097 10.580771 2.152334 1.083448 7.469750 9.673068 10.255310 8.702863 8.721726 9.547605 10.505455 8.995095 7.672774 4.314127 2.495733 11.048937 10.050982 11.435198 2.467593 0.000000 8.071111 2.089021 2.630681 6.188547 6.248824 5.151362 3.913072 7.862141 7.233980 7.084895 7.100035 6.525389 4.882944 6.857962 8.466820 7.480249 8.164325 9.213381 8.790476 2.661429 1.091639 8.732291 8.355445 8.089871 6.912784 6.788420 6.270696 5.243125 9.042053 7.353565 7.893955 8.627207 9.017343 10.284318 9.606933 0.000000 8.039833 2.089026 2.631960 6.186844 6.271046 5.151450 3.914479 7.513110 7.221422 7.081174 6.512700 6.523167 4.883282 6.848836 8.462315 7.478423 7.313194 9.209358 8.787532 2.662588 1.091649 8.417503 7.911936 8.185297 7.040161 6.322167 5.607157 5.271955 9.036154 7.353115 6.880175 7.698945 8.240940 10.279711 9.604167 1.777425 0.000000 8.187131 2.018645 3.694653 6.623343 6.120221 6.046540 4.242324 7.211344 6.818251 7.733698 6.218491 7.414910 5.454231 6.985656 9.097317 8.522750 7.140609 10.013536 9.768257 3.233537 1.088211 7.969503 7.835601 7.790435 6.376565 5.739932 5.525600 5.111557 9.523004 8.535875 6.732255 7.752639 7.911388 11.062147 10.665990 1.791550 1.791486 0.000000 5.465386 3.912004 1.987523 3.169428 4.921313 1.015133 2.685948 6.996302 6.367283 3.241282 6.799463 2.187149 2.053721 4.535154 4.524520 2.964786 7.821379 4.921845 4.307335 2.575770 4.595560 8.072409 6.893141 6.901801 6.731842 7.163008 5.787167 4.362962 5.392280 2.924145 7.944291 7.726462 8.815464 6.002891 5.100348 4.551271 4.551975 5.623349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317753 0.2312998 0.1487117 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046707 -989.399116047 1 9.853594796959e+02 -5.683143093137e+03 2.020581177987e+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 4.5701 271.30 0.3697 0.000 76 79 0.13915 77 78 0.67559 -989.231169037 2 Singlet-A 4.9431 250.82 0.0283 0.000 76 78 -0.41724 77 78 0.11364 77 79 0.53537 3 Singlet-A 5.1015 243.04 0.0140 0.000 74 78 0.59979 74 80 0.13665 75 78 -0.19798 76 78 -0.18616 77 79 -0.13804 4 Singlet-A 5.1835 239.19 0.0934 0.000 74 78 0.28325 75 78 0.12163 76 78 0.46522 76 80 0.14864 77 79 0.28793 77 80 0.25679 5 Singlet-A 5.4477 227.59 0.0390 0.000 74 78 0.13130 75 78 0.60426 77 80 -0.29449 6 Singlet-A 5.5293 224.23 0.0002 0.000 77 81 0.68334 77 84 -0.11073 7 Singlet-A 5.5992 221.43 0.2668 0.000 75 78 0.18411 76 78 -0.16250 76 79 -0.41035 77 79 -0.24980 77 80 0.41808 8 Singlet-A 5.7006 217.49 0.0003 0.000 73 78 0.61949 73 79 0.25392 75 79 -0.11195 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66580 77 83 0.10915 77 84 -0.17303 10 Singlet-A 5.9913 206.94 0.1719 0.000 72 78 -0.10180 73 78 0.16443 75 78 0.13280 75 79 0.34739 76 78 -0.11525 76 79 0.45864 77 80 0.26469 PT13690.400S Wed Mar 16 05:02:18 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15867 -1.11781 -1.08517 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79924 -0.77124 -0.76751 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57492 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35334 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03751 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15592 0.15776 0.16037 0.16375 0.16819 0.16847 0.17194 0.17410 0.17780 0.17944 0.18595 0.18821 0.19126 0.19338 0.19633 0.19690 0.19952 0.20305 0.20439 0.20824 0.21104 0.21232 0.21673 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24188 0.24348 0.24804 0.25074 0.25420 0.25691 0.25847 0.26232 0.26482 0.26569 0.26769 0.27711 0.27987 0.28390 0.28820 0.29139 0.29252 0.29838 0.30094 0.30477 0.30926 0.31285 0.31346 0.31905 0.32262 0.32679 0.32935 0.33298 0.33992 0.34208 0.34722 0.35138 0.35677 0.35830 0.36331 0.37395 0.38571 0.39742 0.39985 0.40373 0.41131 0.41935 0.42609 0.42713 0.43463 0.44039 0.44534 0.44929 0.45608 0.46430 0.46935 0.47854 0.48915 0.49711 0.50583 0.51501 0.51819 0.51878 0.52928 0.53163 0.53650 0.53724 0.54573 0.55537 0.56334 0.56840 0.57237 0.57297 0.57764 0.58666 0.59112 0.60081 0.60459 0.60955 0.61510 0.63187 0.63286 0.64150 0.64192 0.64809 0.65437 0.65989 0.66431 0.66745 0.67907 0.68650 0.69075 0.69656 0.69961 0.70279 0.70839 0.71082 0.71777 0.72479 0.72791 0.73683 0.73991 0.74695 0.75128 0.75273 0.76266 0.76730 0.77255 0.77616 0.79200 0.79598 0.81403 0.82486 0.83254 0.84218 0.85646 0.85862 0.86657 0.88392 0.88979 0.89949 0.90384 0.91925 0.91995 0.92777 0.93401 0.95103 0.95623 0.96807 0.97644 0.98533 0.99020 0.99833 0.99972 1.00720 1.01509 1.01591 1.02517 1.03455 1.05295 1.06071 1.06886 1.07487 1.07821 1.08427 1.09095 1.10636 1.11692 1.12395 1.12417 1.13870 1.14540 1.15399 1.16232 1.16744 1.17500 1.18368 1.20687 1.21798 1.23086 1.25511 1.25745 1.27993 1.28632 1.29432 1.30527 1.31474 1.33349 1.34888 1.36759 1.37086 1.37576 1.38701 1.40244 1.41696 1.42624 1.43414 1.45104 1.46561 1.46685 1.49281 1.50474 1.50800 1.52053 1.52985 1.53697 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58520 1.58766 1.60448 1.61312 1.62290 1.62639 1.63571 1.64919 1.65369 1.66187 1.67044 1.67906 1.68300 1.69303 1.70177 1.70560 1.71303 1.72423 1.73267 1.73758 1.73968 1.74806 1.75964 1.76714 1.78349 1.79752 1.80602 1.81768 1.83218 1.84280 1.86127 1.86832 1.87099 1.87444 1.88567 1.89175 1.89394 1.89761 1.91486 1.91729 1.93526 1.94513 1.95113 1.97890 1.98541 2.00579 2.01302 2.02619 2.03890 2.05408 2.06853 2.08826 2.09985 2.10497 2.10801 2.12259 2.12696 2.14995 2.17226 2.18005 2.19351 2.19952 2.20338 2.21778 2.22730 2.23865 2.26922 2.27643 2.30940 2.31832 2.32659 2.33945 2.36058 2.38766 2.39390 2.40458 2.41846 2.42247 2.43218 2.44177 2.46083 2.46906 2.48271 2.49358 2.51474 2.52072 2.52839 2.53237 2.53711 2.54278 2.54466 2.56065 2.58069 2.59042 2.60668 2.61110 2.62179 2.63184 2.63883 2.65779 2.67048 2.67488 2.69191 2.70325 2.71290 2.71755 2.72176 2.72694 2.73411 2.74140 2.75938 2.76297 2.77428 2.78734 2.79278 2.80813 2.81103 2.81456 2.82076 2.82683 2.84507 2.85405 2.85811 2.86517 2.87383 2.88516 2.89167 2.90994 2.91687 2.92753 2.93435 2.95082 2.95730 2.98444 2.99878 3.00370 3.00638 3.03454 3.04289 3.04811 3.06279 3.07168 3.11621 3.14163 3.20250 3.21803 3.24778 3.26064 3.31237 3.32134 3.35803 3.36134 3.36871 3.40501 3.41855 3.43972 3.46517 3.49457 3.52716 3.54630 3.56759 3.61410 3.63638 3.64375 3.67162 3.71364 3.75417 3.76979 3.78531 3.81159 3.82331 3.82431 3.84655 3.85960 3.87428 3.89363 3.89526 3.92341 3.94421 3.96477 3.97036 4.03014 4.04075 4.06414 4.09627 4.12094 4.12896 4.21360 4.21815 4.34869 4.46834 4.70387 4.78092 4.83628 4.89450 4.95114 4.98187 5.04535 5.08884 5.09313 5.17479 5.27523 5.33740 5.34761 5.44522 5.71355 5.83296 5.89759 23.61636 23.82337 23.85728 23.87475 23.88669 23.90731 23.91205 23.92898 23.94564 23.96223 23.97653 24.05759 24.09272 24.18108 35.52120 35.64040 35.69785 35.72887 49.92571 50.01187 50.06038 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 -0.335071 -0.082809 -0.320839 -0.194630 -0.237645 -0.289302 -0.587640 -0.043268 -0.268279 1.075747 -0.152009 0.380962 0.360907 -0.023563 -0.546717 -0.673816 -0.581002 -0.442713 -0.187372 0.108269 -0.083870 0.133526 0.160291 0.178501 0.152117 0.134066 0.155561 0.402772 0.170908 0.120635 0.137781 0.135660 0.132244 0.132364 0.131159 0.156523 0.157064 0.156240 0.377249 -0.00000 0.0031 1.6293 0.3596 1.6685 -107.9621 -125.7219 -126.7851 0.7574 -4.1802 -0.1845 12.1943 -5.5655 -6.6287 0.7574 -4.1802 -0.1845 -25.6202 65.0250 -10.3141 33.2192 12.1912 6.1424 16.2750 11.5654 -4.1064 2.8143 -5402.5056 -3557.6467 -599.7962 65.9902 -138.5542 219.2047 -28.9264 -3.0981 18.4879 -1379.6269 -1105.7578 -707.0263 41.7454 -26.2227 -4.0771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.488e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4485979042 -2.5966033517 -0.7668503872 0 2.5328308897 2.8967512649 -0.3138215851 0 0.446418538 3.5871510045 0.196556697 0 -0.740328604 -0.3448609964 -0.3929319127 0 1.3511858082 -1.2168639865 -1.0307446905 0 -1.421464385 1.6939001371 0.1406854052 0 0.9193236769 1.3656789863 -0.3453043064 0 2.899146196 -2.8836073135 -0.0027822655 0 2.3078905907 -2.2903046632 -1.2872392161 0 -2.1329884899 -0.4145502167 -0.1507851352 0 3.6963237981 -1.8743593274 0.8294473748 0 -2.5491948207 0.8829581549 0.182913524 0 -0.3237300391 0.9712680542 -0.2034487937 0 0.0692514966 -1.4955635414 -0.7428838833 0 -3.0465472265 -1.4627260507 -0.1971993002 0 -3.8711521928 1.1828092616 0.4787564623 0 4.2674222292 -2.4853218372 2.1118879631 0 -4.3780176515 -1.1636755778 0.1000320655 0 -4.7869982945 0.1320555526 0.4324818332 0 1.2151049353 2.6835925367 -0.1254876534 0 2.9789819212 4.2477894871 -0.1153034585 0 3.545866087 -3.7247396173 -0.2811444001 0 2.0818875124 -3.3016172379 0.5951537995 0 1.8008370847 -3.0665260928 -1.8624183011 0 3.1004050217 -1.8695237961 -1.9124328251 0 4.5129402194 -1.4679600184 0.2192973127 0 3.0539074404 -1.0245014031 1.0850228481 0 1.6626452218 -0.2530817 -0.8951865535 0 -2.7267450453 -2.4606727729 -0.4502661473 0 -4.1735993897 2.1910299616 0.73367373 0 4.8317780414 -1.7479094245 2.6892350229 0 3.4674860936 -2.8698573015 2.7524739458 0 4.939888214 -3.3193640918 1.8869240453 0 -5.1102237123 -1.9618032297 0.0719707044 0 -5.8291061407 0.3249678103 0.6575491722 0 2.4762520684 4.9257921399 -0.8075825756 0 2.7807752788 4.5731912352 0.907695038 0 4.0496080014 4.2287774812 -0.3092122201 0 -1.3208962102 2.6870117191 0.3253738929 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 CONF20 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 1687.8395241462 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 -0.0362047378 0.000000 6.266666 0.000000 6.322027 2.256159 0.000000 2.301144 4.607373 4.149287 0.000000 2.283099 4.339596 5.040182 2.354066 0.000000 4.492050 4.158110 2.660170 2.214778 4.187169 0.000000 4.212908 2.224540 2.334993 2.383833 2.706633 2.413132 0.000000 3.445804 5.800300 6.922884 4.454574 2.496181 6.296176 4.700367 0.000000 2.821853 5.282394 6.341231 3.725074 1.460599 5.641006 4.022633 1.533434 0.000000 2.824547 5.723737 4.773636 1.415271 3.682052 2.244278 3.538879 5.607185 4.952917 0.000000 4.500020 5.042249 6.386746 4.849480 3.064684 6.276832 4.426016 1.531888 2.565369 6.088742 0.000000 4.173956 5.488998 4.035659 2.260782 4.592950 1.389671 3.541561 6.626154 5.985167 1.402894 6.857646 0.000000 3.614238 3.446681 2.756080 1.393432 2.877096 1.358546 1.311818 5.028644 4.328728 2.279623 5.032425 2.260480 0.000000 1.216976 5.054280 5.182547 1.449828 1.343091 3.629822 3.011213 3.237703 2.437097 2.523694 3.971318 3.656601 2.555520 0.000000 2.891284 7.081533 6.152813 2.570326 4.482778 3.566420 4.873391 6.116206 5.526579 1.391192 6.832990 2.427773 3.652136 3.163392 0.000000 5.248750 6.676584 4.949941 3.591055 5.942208 2.525169 4.864276 7.912305 7.304918 2.443173 8.169208 1.387446 3.618613 4.918625 2.852323 0.000000 5.526334 6.153014 7.425866 5.994436 4.470969 7.329050 5.663724 2.550028 3.928341 7.097397 1.531040 7.844267 6.195763 5.172425 7.737683 9.075169 0.000000 4.271429 8.026093 6.771621 3.761150 5.839971 4.112007 5.887086 7.478359 6.920635 2.379969 8.138311 2.745937 4.592095 4.538597 1.396636 2.430295 8.974293 0.000000 5.263620 7.860052 6.275508 4.157438 6.452745 3.721736 5.889727 8.268041 7.691730 2.771777 8.726399 2.373585 4.585788 5.254883 2.443153 1.394632 9.573589 1.398823 0.000000 5.573125 1.348076 1.229231 3.614800 4.006441 2.828752 1.368467 5.817625 5.223361 4.561673 5.276673 4.184178 2.303507 4.377157 5.946325 5.337366 6.406260 6.792301 6.545755 0.000000 7.682352 1.436581 2.635826 5.916315 5.774962 5.094292 3.549881 7.132731 6.676112 6.918881 6.236012 6.478562 4.653092 6.468886 8.302030 7.528037 7.207999 9.135413 8.806235 2.357558 0.000000 4.179036 6.698615 7.956037 5.459628 3.415840 7.363014 5.728456 1.096921 2.145324 6.574476 2.163321 7.654802 6.085417 4.155632 6.970198 8.926009 2.789875 8.336203 9.209819 6.820806 7.994378 0.000000 2.958962 6.280872 7.091457 4.205190 2.742930 6.118432 4.900987 1.095523 2.148775 5.163019 2.167571 6.255201 4.968129 3.017098 5.505469 7.454013 2.782693 6.822486 7.681026 6.090433 7.635645 1.757886 0.000000 2.545791 6.204405 7.095438 4.003046 2.077286 6.087471 4.766880 2.167484 1.091079 5.043575 3.501467 6.221301 4.854868 2.592232 5.370499 7.463874 4.713486 6.756500 7.674442 6.035220 7.611810 2.445158 2.484737 0.000000 3.799530 5.059158 6.423923 4.402808 2.064729 6.112331 4.204705 2.171551 1.093619 5.710408 2.805896 6.624546 4.766070 3.270410 6.394727 7.977289 4.235126 7.776570 8.468534 5.241984 6.376985 2.510252 3.062068 1.767539 0.000000 5.182971 4.822422 6.487778 5.406756 3.409156 6.724634 4.611113 2.158172 2.794306 6.739065 1.097409 7.443245 5.433408 4.546749 7.570954 8.796983 2.162684 8.896963 9.438981 5.313190 5.927460 2.505739 3.068156 3.774183 2.588587 0.000000 4.262450 4.195773 5.371751 4.128255 2.722634 5.320755 3.509308 2.159524 2.790417 5.366857 1.095571 5.987233 4.129369 3.531475 6.249134 7.293575 2.158950 7.498206 7.952562 4.312365 5.407721 3.065897 2.523896 3.798350 3.114637 1.753543 0.000000 3.156883 3.319135 4.173547 2.456617 1.021890 3.791504 1.864211 3.040557 2.172631 3.871310 3.120697 4.493605 2.433767 2.026292 4.911916 5.879831 4.561826 6.189447 6.596130 3.068678 4.753820 3.996996 3.419130 2.978272 2.390571 3.292747 2.540065 0.000000 2.304052 7.508911 6.860286 2.902722 4.302736 4.394708 5.286379 5.659485 5.106575 2.151477 6.575503 3.407684 4.196858 2.972315 1.078060 3.930358 7.448733 2.170652 3.427262 6.489001 8.813114 6.400947 4.992298 4.781237 6.036809 7.338040 6.151068 4.933372 0.000000 6.248891 6.824331 4.856152 4.414446 6.726824 2.858849 5.270983 8.736020 8.134873 3.425698 8.858457 2.157100 4.145782 5.811452 3.935315 1.083036 9.747748 3.420137 2.169412 5.478952 7.490690 9.778360 8.325832 8.371110 8.740773 9.439744 7.918330 6.533653 5.013326 0.000000 6.367667 5.989689 7.342186 6.520481 5.121990 7.579195 5.848945 3.503118 4.740944 7.638818 2.182672 8.226899 6.506982 5.875779 8.395287 9.445439 1.093437 9.584656 10.057239 6.375045 6.873623 3.792701 3.789602 5.625202 4.918108 2.506117 2.501527 5.012583 8.215581 10.021791 0.000000 5.272194 6.597691 7.573145 5.828798 4.639381 7.179914 5.833449 2.813296 4.242620 6.769251 2.177479 7.542328 6.153458 5.064998 7.287882 8.686168 1.094585 8.455675 9.084622 6.648059 7.689192 3.152746 2.600064 4.910563 4.785057 3.078193 2.521265 4.838429 6.985233 9.384792 1.767501 0.000000 6.049850 7.019779 8.411216 6.805165 5.080559 8.285468 6.564862 2.815227 4.249904 7.913014 2.180080 8.754972 7.105270 5.827971 8.460132 9.994345 1.094735 9.729509 10.423052 7.345699 8.069441 2.609243 3.136424 4.896441 4.463278 2.528035 3.076746 5.280393 8.060836 10.712147 1.767727 1.766126 0.000000 4.778844 9.064804 7.853833 4.682587 6.597024 5.193827 6.899398 8.062587 7.548760 3.362669 8.839496 3.829340 5.620435 5.263870 2.140161 3.404315 9.611221 1.083476 2.149113 7.850381 10.199478 8.840844 7.334527 7.261201 8.447532 9.636953 8.279967 7.051729 2.490496 4.308264 10.282958 9.032539 10.302513 0.000000 6.286045 8.802251 7.087776 5.239068 7.535527 4.644182 6.901456 9.322735 8.765419 3.855072 9.777546 3.360722 5.609651 6.329784 3.416003 2.145097 10.580771 2.152334 1.083448 7.469750 9.673068 10.255310 8.702863 8.721726 9.547605 10.505455 8.995095 7.672774 4.314127 2.495733 11.048937 10.050982 11.435198 2.467593 0.000000 8.071111 2.089021 2.630681 6.188547 6.248824 5.151362 3.913072 7.862141 7.233980 7.084895 7.100035 6.525389 4.882944 6.857962 8.466820 7.480249 8.164325 9.213381 8.790476 2.661429 1.091639 8.732291 8.355445 8.089871 6.912784 6.788420 6.270696 5.243125 9.042053 7.353565 7.893955 8.627207 9.017343 10.284318 9.606933 0.000000 8.039833 2.089026 2.631960 6.186844 6.271046 5.151450 3.914479 7.513110 7.221422 7.081174 6.512700 6.523167 4.883282 6.848836 8.462315 7.478423 7.313194 9.209358 8.787532 2.662588 1.091649 8.417503 7.911936 8.185297 7.040161 6.322167 5.607157 5.271955 9.036154 7.353115 6.880175 7.698945 8.240940 10.279711 9.604167 1.777425 0.000000 8.187131 2.018645 3.694653 6.623343 6.120221 6.046540 4.242324 7.211344 6.818251 7.733698 6.218491 7.414910 5.454231 6.985656 9.097317 8.522750 7.140609 10.013536 9.768257 3.233537 1.088211 7.969503 7.835601 7.790435 6.376565 5.739932 5.525600 5.111557 9.523004 8.535875 6.732255 7.752639 7.911388 11.062147 10.665990 1.791550 1.791486 0.000000 5.465386 3.912004 1.987523 3.169428 4.921313 1.015133 2.685948 6.996302 6.367283 3.241282 6.799463 2.187149 2.053721 4.535154 4.524520 2.964786 7.821379 4.921845 4.307335 2.575770 4.595560 8.072409 6.893141 6.901801 6.731842 7.163008 5.787167 4.362962 5.392280 2.924145 7.944291 7.726462 8.815464 6.002891 5.100348 4.551271 4.551975 5.623349 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317753 0.2312998 0.1487117 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= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-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= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404300999679 -989.468703603361 -0.064402603681 -989.468639370195 0.000064233166 -989.469014855553 -0.000375485358 -989.469067860148 -0.000053004595 -989.469075172445 -0.000007312297 -989.469075683276 -0.000000510831 -989.469075730652 -0.000000047376 -989.469075738337 -0.000000007686 -989.469075738872 -0.000000000534 -989.469075738869 0.000000000003 -989.469075739 11 9.850554947078e+02 -5.683232621393e+03 2.020904731538e+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. PT11083S Wed Mar 16 05:25:25 2022 -19.16862 -19.10947 -19.10057 -14.39628 -14.38200 -14.33716 -14.31258 -10.32264 -10.31627 -10.31619 -10.23578 -10.23408 -10.22419 -10.20738 -10.19445 -10.18778 -10.18730 -10.18385 -10.16724 -10.16591 -10.15787 -1.11373 -1.08138 -1.04859 -1.01833 -0.94751 -0.93097 -0.92169 -0.86382 -0.79855 -0.76888 -0.76502 -0.73906 -0.72883 -0.69496 -0.65733 -0.64731 -0.63250 -0.60412 -0.59539 -0.57419 -0.55699 -0.54759 -0.54624 -0.52469 -0.50945 -0.49189 -0.48544 -0.48111 -0.46863 -0.46205 -0.45820 -0.45315 -0.44935 -0.43716 -0.43485 -0.42543 -0.42196 -0.41356 -0.39198 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34076 -0.33580 -0.33217 -0.32914 -0.31197 -0.30752 -0.29032 -0.27852 -0.26964 -0.25582 -0.23333 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03570 0.03668 0.04093 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06349 0.06758 0.06989 0.07455 0.07613 0.07920 0.08206 0.08775 0.09354 0.09572 0.10018 0.10760 0.11019 0.11164 0.11512 0.12262 0.12570 0.12805 0.13142 0.13373 0.13535 0.14004 0.14137 0.14688 0.14807 0.15268 0.15440 0.15718 0.15924 0.16489 0.16551 0.16802 0.17125 0.17422 0.17529 0.18043 0.18545 0.18661 0.18854 0.19125 0.19215 0.19394 0.19927 0.20023 0.20200 0.20477 0.20636 0.21111 0.21561 0.21741 0.21962 0.22415 0.22594 0.22897 0.23623 0.23792 0.24189 0.24306 0.24570 0.24799 0.25235 0.25445 0.25550 0.25973 0.26123 0.26636 0.27230 0.27606 0.27800 0.28180 0.28284 0.28447 0.29252 0.29323 0.29857 0.30089 0.30250 0.30660 0.30720 0.31198 0.31443 0.31945 0.32203 0.32914 0.33112 0.33509 0.33720 0.34068 0.34346 0.34567 0.34988 0.35450 0.35613 0.36127 0.36639 0.37199 0.37498 0.38120 0.38470 0.38957 0.39491 0.39812 0.40509 0.40857 0.41159 0.41629 0.41947 0.41986 0.42255 0.42514 0.43187 0.43544 0.44045 0.44414 0.44793 0.45056 0.45405 0.46270 0.46626 0.46923 0.47492 0.47532 0.48389 0.49200 0.49905 0.50226 0.50546 0.50932 0.51299 0.51697 0.52151 0.52426 0.52519 0.53232 0.53402 0.53756 0.54337 0.54602 0.55538 0.55976 0.56434 0.56562 0.57012 0.57326 0.57959 0.58394 0.58609 0.58856 0.59249 0.59843 0.60190 0.60376 0.61007 0.61502 0.61531 0.61943 0.62160 0.62576 0.62956 0.63172 0.63648 0.63655 0.64318 0.64679 0.65162 0.65539 0.65976 0.66336 0.66957 0.67669 0.67764 0.68298 0.68737 0.68980 0.69701 0.69961 0.70241 0.71004 0.71138 0.71557 0.71956 0.72458 0.72859 0.73027 0.73633 0.73941 0.74342 0.74564 0.75257 0.75341 0.76023 0.76665 0.77130 0.78063 0.78660 0.78957 0.79389 0.80440 0.80809 0.81162 0.81785 0.82087 0.83291 0.83620 0.84423 0.85058 0.85378 0.85429 0.85958 0.86753 0.87044 0.87542 0.87970 0.88602 0.89637 0.90054 0.90659 0.91783 0.92140 0.92253 0.92913 0.94301 0.95020 0.95797 0.96769 0.97104 0.98000 0.98491 0.99062 0.99328 1.00146 1.00411 1.00981 1.01213 1.02206 1.02312 1.02974 1.03064 1.04257 1.04382 1.04972 1.05539 1.06555 1.07060 1.07395 1.07959 1.08310 1.08735 1.09273 1.10011 1.10245 1.10360 1.10623 1.11154 1.12218 1.12860 1.13099 1.13549 1.14342 1.14819 1.15162 1.15410 1.15784 1.16419 1.17320 1.17482 1.18037 1.18296 1.18464 1.19350 1.20057 1.20274 1.21041 1.21646 1.21883 1.22392 1.22691 1.22911 1.23035 1.23670 1.24157 1.24357 1.25297 1.25916 1.26249 1.27140 1.27178 1.27435 1.27755 1.28394 1.29058 1.29522 1.29685 1.30620 1.31023 1.32013 1.32767 1.33207 1.33613 1.34623 1.34788 1.35124 1.35356 1.35588 1.36326 1.36987 1.37192 1.37433 1.38185 1.38552 1.39138 1.39771 1.40148 1.40493 1.41073 1.41952 1.42717 1.43360 1.43607 1.44138 1.44441 1.45333 1.46312 1.46411 1.47095 1.47366 1.47799 1.48567 1.49003 1.49297 1.49496 1.50534 1.50849 1.52164 1.52668 1.53374 1.53499 1.54693 1.55677 1.56469 1.57352 1.57704 1.59128 1.59350 1.60070 1.61554 1.61936 1.63222 1.63741 1.65101 1.65723 1.66812 1.67689 1.68097 1.69243 1.69906 1.71391 1.71858 1.72700 1.74883 1.76240 1.76740 1.77326 1.78111 1.78789 1.79496 1.80029 1.81698 1.82358 1.83447 1.84679 1.86379 1.87170 1.87915 1.88024 1.89663 1.90366 1.90727 1.91636 1.93244 1.93902 1.94993 1.95425 1.95888 1.96380 1.97833 1.98103 1.98386 1.99334 2.00655 2.01068 2.01301 2.01687 2.02592 2.03011 2.04387 2.04684 2.05236 2.05968 2.07159 2.08434 2.09834 2.10299 2.11009 2.12383 2.12907 2.13191 2.14504 2.16048 2.17956 2.19029 2.19225 2.20998 2.22009 2.23582 2.25734 2.27151 2.27422 2.30226 2.30634 2.32475 2.33147 2.34182 2.35281 2.36785 2.38083 2.39165 2.39702 2.41589 2.42279 2.42822 2.44037 2.46344 2.46841 2.47832 2.50486 2.52520 2.53832 2.54328 2.55980 2.57472 2.58902 2.59415 2.60340 2.61229 2.62138 2.64028 2.67485 2.69720 2.70236 2.71343 2.71567 2.72651 2.73652 2.74945 2.75332 2.76568 2.77271 2.78297 2.79227 2.80302 2.81213 2.82194 2.82573 2.83337 2.83647 2.84974 2.85534 2.86279 2.86837 2.87330 2.88043 2.89195 2.89539 2.89945 2.90378 2.90709 2.91220 2.91967 2.92267 2.93373 2.94103 2.94572 2.96021 2.96280 2.96856 2.97295 2.98347 2.99871 3.00945 3.01379 3.03255 3.04261 3.04696 3.04883 3.06042 3.07498 3.07932 3.08670 3.09134 3.10617 3.12601 3.13545 3.14750 3.15419 3.16694 3.17527 3.18251 3.19348 3.20494 3.20729 3.21300 3.22703 3.23798 3.23864 3.24724 3.25241 3.25448 3.26116 3.27168 3.27772 3.29211 3.29579 3.30992 3.31647 3.32465 3.33395 3.34103 3.34531 3.35105 3.35666 3.36886 3.37411 3.38565 3.39432 3.40660 3.41887 3.43590 3.44050 3.45320 3.46109 3.46687 3.47448 3.49954 3.50654 3.52049 3.52948 3.53308 3.54506 3.55948 3.56842 3.57583 3.58255 3.58881 3.59725 3.61296 3.61744 3.62613 3.62917 3.63103 3.65245 3.65456 3.66202 3.67514 3.68162 3.69018 3.69961 3.70822 3.71278 3.72590 3.73345 3.75389 3.76310 3.78332 3.78587 3.79280 3.80321 3.80922 3.82644 3.83430 3.85034 3.85379 3.86536 3.87224 3.88428 3.89060 3.89566 3.89828 3.90776 3.91435 3.92721 3.95685 3.97038 3.99381 4.00766 4.01851 4.03673 4.04049 4.04681 4.05743 4.08960 4.10486 4.11839 4.12138 4.12933 4.13807 4.14705 4.15309 4.16172 4.17070 4.19771 4.20700 4.21406 4.21945 4.22944 4.23702 4.24222 4.24824 4.27577 4.27891 4.28929 4.29390 4.29477 4.30722 4.31460 4.32033 4.32523 4.33235 4.33852 4.34638 4.35795 4.37189 4.37674 4.38038 4.38517 4.40275 4.41015 4.41241 4.42285 4.43397 4.44422 4.45398 4.46430 4.46643 4.47794 4.48017 4.48881 4.49672 4.50579 4.51363 4.53553 4.54629 4.55255 4.55570 4.57355 4.58119 4.60029 4.60528 4.62193 4.62578 4.63926 4.64925 4.66069 4.66708 4.68601 4.69430 4.70808 4.71914 4.73146 4.74822 4.76106 4.78129 4.78964 4.79519 4.80715 4.82521 4.83375 4.86458 4.87457 4.88323 4.90240 4.96185 4.97252 4.98746 4.99396 5.02444 5.06475 5.07992 5.08637 5.08897 5.11650 5.14466 5.14975 5.15496 5.16734 5.17449 5.21171 5.22165 5.24093 5.27280 5.28838 5.31395 5.32834 5.35409 5.37614 5.38619 5.39246 5.45752 5.47278 5.48472 5.52123 5.54398 5.55867 5.58365 5.59374 5.59735 5.63129 5.66030 5.66788 5.68908 5.70123 5.72324 5.73852 5.74796 5.75678 5.78904 5.79333 5.80074 5.82393 5.83899 5.84917 5.86933 5.89091 5.93873 5.96914 5.98340 6.00162 6.04087 6.08539 6.11623 6.16126 6.25907 6.29985 6.32025 6.33375 6.37082 6.43974 6.48629 6.55410 6.66934 6.73215 6.79947 6.92147 7.01700 7.07042 7.09284 7.10037 7.11800 7.15603 7.17326 7.19211 7.20084 7.21594 7.24237 7.25029 7.25543 7.28145 7.29402 7.31093 7.31377 7.33592 7.35205 7.35935 7.36394 7.37636 7.38278 7.38422 7.40487 7.41995 7.42656 7.47245 7.48338 7.49309 7.50375 7.52619 7.55973 7.57434 7.60745 7.62872 7.64327 7.66409 7.68453 7.71367 7.76297 7.82693 7.84639 7.90428 7.90581 7.93815 7.94054 7.94940 7.95770 7.96822 7.99730 8.02308 8.03753 8.08047 8.10709 8.11286 8.16726 8.18746 8.22066 8.22734 8.24452 8.27385 8.29552 8.35177 8.37467 8.38581 8.42512 8.51252 8.53028 8.56508 8.64971 8.67121 9.37387 10.37581 10.38571 10.42802 10.46912 10.52194 10.59753 10.62048 10.67154 10.73773 10.78108 10.86694 10.96208 11.06003 11.17607 11.19449 11.34035 11.35514 11.53121 11.54160 11.87449 14.38042 14.41234 14.42068 14.46711 14.52504 14.53224 14.55100 14.66461 14.69593 14.80187 14.91415 14.98775 15.08095 15.12442 15.21559 24.10906 24.23808 24.30676 24.37523 24.48169 24.53187 24.93316 25.03122 25.14478 25.19063 25.26388 25.39198 25.42428 25.80107 36.06785 36.18335 36.23360 36.38337 50.22389 50.47416 50.50330 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 -0.755912 -0.487538 -0.703711 -1.039022 -0.693830 -1.003748 -1.094268 -0.049393 0.030799 0.362862 -0.370728 0.182152 1.458945 0.977420 0.064622 0.167623 -0.516032 -0.436993 -0.244879 1.066431 0.009754 0.132814 0.164508 0.148066 0.145048 0.149157 0.198810 0.360696 0.184694 0.145991 0.138837 0.146741 0.144718 0.134385 0.134214 0.151344 0.152275 0.143604 0.299543 -0.00000 0.1275 1.5376 0.3090 1.5735 -108.1792 -126.0033 -126.2773 0.5737 -4.1125 -0.2577 11.9741 -5.8500 -6.1240 0.5737 -4.1125 -0.2577 -21.6602 61.7799 -10.6178 32.2259 12.8450 5.1922 15.8162 11.4864 -4.1048 2.6293 -5418.2179 -3568.5391 -597.8389 62.9423 -134.1589 207.0823 -27.9885 -3.9219 18.5266 -1385.6582 -1103.6548 -705.9794 40.4146 -26.1006 -3.6052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690757 RMSD=5.522e-09 Dipole=0.121192,0.5942384,0.1242772 Quadrupole=8.9839779,-4.2484457,-4.7355322,-1.2360421,-2.6218139,0.1505816 PG=C01 [X(C14H18N4O3)] 0 -0.4485979042 -2.5966033517 -0.7668503872 0 2.5328308897 2.8967512649 -0.3138215851 0 0.446418538 3.5871510045 0.196556697 0 -0.740328604 -0.3448609964 -0.3929319127 0 1.3511858082 -1.2168639865 -1.0307446905 0 -1.421464385 1.6939001371 0.1406854052 0 0.9193236769 1.3656789863 -0.3453043064 0 2.899146196 -2.8836073135 -0.0027822655 0 2.3078905907 -2.2903046632 -1.2872392161 0 -2.1329884899 -0.4145502167 -0.1507851352 0 3.6963237981 -1.8743593274 0.8294473748 0 -2.5491948207 0.8829581549 0.182913524 0 -0.3237300391 0.9712680542 -0.2034487937 0 0.0692514966 -1.4955635414 -0.7428838833 0 -3.0465472265 -1.4627260507 -0.1971993002 0 -3.8711521928 1.1828092616 0.4787564623 0 4.2674222292 -2.4853218372 2.1118879631 0 -4.3780176515 -1.1636755778 0.1000320655 0 -4.7869982945 0.1320555526 0.4324818332 0 1.2151049353 2.6835925367 -0.1254876534 0 2.9789819212 4.2477894871 -0.1153034585 0 3.545866087 -3.7247396173 -0.2811444001 0 2.0818875124 -3.3016172379 0.5951537995 0 1.8008370847 -3.0665260928 -1.8624183011 0 3.1004050217 -1.8695237961 -1.9124328251 0 4.5129402194 -1.4679600184 0.2192973127 0 3.0539074404 -1.0245014031 1.0850228481 0 1.6626452218 -0.2530817 -0.8951865535 0 -2.7267450453 -2.4606727729 -0.4502661473 0 -4.1735993897 2.1910299616 0.73367373 0 4.8317780414 -1.7479094245 2.6892350229 0 3.4674860936 -2.8698573015 2.7524739458 0 4.939888214 -3.3193640918 1.8869240453 0 -5.1102237123 -1.9618032297 0.0719707044 0 -5.8291061407 0.3249678103 0.6575491722 0 2.4762520684 4.9257921399 -0.8075825756 0 2.7807752788 4.5731912352 0.907695038 0 4.0496080014 4.2287774812 -0.3092122201 0 -1.3208962102 2.6870117191 0.3253738929