Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF47 gas EM64L-G16RevC.01 15-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-3266740/Gau-5836.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266740/" 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 CONF47 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 1.3295 1.4166 1.2186 1.403 1.3795 1.4328 1.4465 1.3349 1.0187 1.3784 1.3462 1.0114 1.3021 1.361 1.525 1.5237 1.0938 1.0946 1.0921 1.0894 1.394 1.3856 1.5217 1.0936 1.0949 1.3811 1.3893 1.0766 1.3868 1.0816 1.0901 1.0913 1.0911 1.3909 1.0814 1.0813 1.087 1.0908 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.7052 108.7522 123.3614 127.8071 121.1798 120.0667 117.4765 110.7004 129.4087 119.8905 118.7993 113.5401 108.9944 108.1462 110.1821 109.5308 106.1648 113.1767 107.1256 109.015 110.0058 110.2748 107.0131 106.4496 133.1516 120.395 112.627 109.8802 109.3511 109.3137 109.497 105.9522 106.9499 130.5816 122.4682 107.1473 123.3978 129.4546 118.7988 126.207 114.9858 117.2876 121.6819 121.0299 117.0806 121.3958 121.5236 111.4536 111.4027 111.2104 107.5787 107.5452 107.4445 121.9643 118.6693 119.3663 120.804 119.4478 119.7482 122.5988 109.6957 127.7055 105.8631 111.9451 111.9955 109.2339 109.2449 108.4867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.2599 179.8323 -179.8622 -60.9341 61.1687 -0.2196 -179.4963 -177.205 3.5183 0.1047 -179.7257 176.9176 -2.9127 5.1616 -173.8543 -171.2246 9.7595 85.3038 -153.2746 -37.8056 -81.4641 39.9574 155.4265 7.668 -173.4008 174.7661 -6.3026 -0.192 179.6179 179.5644 -0.6258 0.0546 179.8712 -179.7283 0.0883 179.0981 -0.6919 -179.5843 0.5139 61.0303 -58.7556 -176.5593 -62.1962 178.0179 60.2142 -177.1988 63.0154 -54.7883 -179.9116 -57.788 58.1084 -57.3384 64.7852 -179.3184 59.0919 -178.7845 -62.8881 0.2469 -179.5819 179.6351 -0.1937 179.3025 -0.9546 0.1068 179.8497 -179.7832 -59.6137 60.2206 57.7739 177.9434 -62.2223 -57.8857 62.2838 -177.8819 -179.6773 0.2781 0.1071 -179.9375 0.0555 179.9541 -179.6891 0.2095 0.0575 -179.9707 -179.8979 0.0739 -0.141 179.8872 179.9611 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1702.3584555782 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= 1.35D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.04D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00427 0.00450 0.00466 0.00520 0.01373 0.01476 0.01657 0.01961 0.02085 0.02133 0.02180 0.02217 0.02220 0.02239 0.02240 0.02258 0.02287 0.02303 0.02380 0.02534 0.02625 0.02682 0.03522 0.03583 0.03658 0.04037 0.04297 0.04874 0.04891 0.05309 0.05535 0.05599 0.08421 0.08538 0.09684 0.10327 0.10734 0.11987 0.12250 0.12319 0.12975 0.13603 0.15900 0.15957 0.15993 0.16000 0.16001 0.16002 0.16004 0.16010 0.16100 0.16172 0.16421 0.21756 0.21888 0.22002 0.22200 0.22556 0.22627 0.23558 0.24189 0.24699 0.24945 0.24996 0.25063 0.25266 0.26125 0.29106 0.29995 0.30114 0.31263 0.33753 0.34268 0.34351 0.34420 0.34459 0.34620 0.34676 0.34724 0.34783 0.34849 0.35039 0.35118 0.35805 0.35831 0.35879 0.35917 0.36501 0.38731 0.40066 0.40641 0.43605 0.43943 0.44602 0.45690 0.46317 0.46823 0.47635 0.48090 0.48174 0.50767 0.51071 0.54234 0.57561 0.58625 0.61757 0.82636 0.89305 0.97620 1.02750 -2.98057435e-08 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 2.29974 2.54746 2.71466 2.32293 2.67452 2.63323 2.73981 2.76011 2.53807 1.93110 2.62608 2.56727 1.91833 2.47898 2.58606 2.89782 2.89486 2.07025 2.07287 2.06664 2.06182 2.65107 2.62899 2.89327 2.07033 2.07379 2.62191 2.63925 2.03723 2.63545 2.04664 2.06629 2.06875 2.06846 2.64340 2.04747 2.04742 2.05642 2.06292 2.06291 2.01863 1.89380 2.15521 2.23388 2.10642 2.11400 2.04676 1.93158 2.27285 2.07874 2.06804 1.98320 1.89350 1.88756 1.92097 1.91374 1.86057 1.97115 1.86747 1.88706 1.92656 1.92357 1.88510 1.86198 2.31528 2.10591 1.96739 1.90990 1.90619 1.91014 1.91337 1.85335 1.86685 2.28306 2.13327 1.87055 2.15625 2.25638 2.07740 2.20145 2.00425 2.04610 2.10651 2.13056 2.04406 2.11465 2.12447 1.94516 1.94015 1.93669 1.88101 1.88086 1.87710 2.12664 2.07262 2.08392 2.11038 2.08358 2.08922 2.13132 1.91892 2.23294 1.83852 1.93208 1.93206 1.92924 1.92934 1.90232 0.00121 -3.14043 3.14056 -1.05683 1.05466 -0.00369 -3.13931 -3.12074 0.02682 0.00286 -3.13529 3.11848 -0.01967 0.06792 -3.06033 -3.04415 0.11079 1.45721 -2.70261 -0.67601 -1.48789 0.63548 2.66208 0.10684 -3.04920 3.05928 -0.09676 -0.00138 3.13778 3.13592 -0.00809 -0.00092 3.13697 -3.13877 -0.00088 3.13504 -0.00230 -3.13829 0.00325 1.08389 -1.00579 -3.08668 -1.05869 3.13481 1.05393 -3.07030 1.12320 -0.95768 -3.13335 -1.00349 1.01850 -1.00595 1.12390 -3.13729 1.03543 -3.11790 -1.09591 0.00307 -3.13635 3.13956 0.00014 3.13469 -0.01026 -0.00025 3.13798 -3.14142 -1.04263 1.04553 1.01205 3.11083 -1.08419 -1.01413 1.08465 -3.11037 -3.13915 0.00208 -0.00030 3.14093 0.00056 3.14083 -3.13762 0.00265 0.00060 -3.14106 -3.14063 0.00089 -0.00076 3.14091 -3.14102 0.00064 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00006 0.00011 -0.00010 -0.00004 -0.00016 -0.00020 0.00005 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00008 0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 2.29976 2.54749 2.71471 2.32290 2.67450 2.63325 2.73974 2.76014 2.53808 1.93109 2.62609 2.56726 1.91833 2.47897 2.58606 2.89782 2.89486 2.07024 2.07287 2.06663 2.06182 2.65106 2.62900 2.89328 2.07032 2.07379 2.62191 2.63924 2.03723 2.63546 2.04664 2.06629 2.06874 2.06845 2.64340 2.04747 2.04742 2.05642 2.06291 2.06291 2.01860 1.89380 2.15521 2.23386 2.10639 2.11399 2.04677 1.93159 2.27282 2.07876 2.06804 1.98321 1.89350 1.88756 1.92099 1.91372 1.86056 1.97117 1.86745 1.88706 1.92657 1.92358 1.88510 1.86199 2.31526 2.10592 1.96740 1.90991 1.90619 1.91014 1.91337 1.85335 1.86685 2.28307 2.13327 1.87054 2.15625 2.25639 2.07741 2.20142 2.00427 2.04610 2.10651 2.13057 2.04406 2.11466 2.12446 1.94517 1.94015 1.93669 1.88101 1.88085 1.87710 2.12663 2.07263 2.08393 2.11039 2.08358 2.08922 2.13133 1.91891 2.23294 1.83851 1.93206 1.93203 1.92926 1.92934 1.90235 0.00122 -3.14044 3.14074 -1.05665 1.05485 -0.00371 -3.13915 -3.12010 0.02765 0.00284 -3.13532 3.11776 -0.02040 0.06770 -3.06042 -3.04357 0.11149 1.45661 -2.70322 -0.67664 -1.48836 0.63499 2.66158 0.10695 -3.04922 3.05926 -0.09691 -0.00145 3.13765 3.13583 -0.00825 -0.00086 3.13703 -3.13869 -0.00079 3.13503 -0.00233 -3.13807 0.00345 1.08388 -1.00578 -3.08667 -1.05873 3.13480 1.05391 -3.07032 1.12320 -0.95769 -3.13335 -1.00348 1.01850 -1.00593 1.12393 -3.13727 1.03544 -3.11788 -1.09590 0.00313 -3.13624 3.13946 0.00009 3.13454 -0.01046 -0.00020 3.13799 -3.14145 -1.04266 1.04550 1.01200 3.11079 -1.08424 -1.01417 1.08462 -3.11040 -3.13907 0.00216 -0.00029 3.14094 0.00054 3.14081 -3.13760 0.00267 0.00062 -3.14105 -3.14061 0.00091 -0.00077 3.14090 -3.14103 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001725 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.485598e-08 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 1.4365 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5335 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.5311 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0947 1.0946 1.3988 1.0835 1.0834 1.0882 1.0917 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.6589 108.5068 123.4842 127.9917 120.6892 121.1232 117.2707 110.6716 130.2248 119.1031 118.4899 113.6291 108.4896 108.1494 110.0635 109.649 106.6028 112.9388 106.9983 108.1204 110.384 110.2124 108.0083 106.6837 132.6555 120.6599 112.7233 109.4293 109.2165 109.4429 109.6283 106.1893 106.9627 130.8096 122.2276 107.1747 123.5439 129.2811 119.0265 126.1335 114.835 117.2331 120.6944 122.0723 117.1162 121.1606 121.7232 111.4494 111.1626 110.9643 107.7741 107.7651 107.55 121.8473 118.7526 119.4001 120.916 119.3805 119.7035 122.1158 109.9462 127.938 105.3395 110.6998 110.6991 110.5373 110.5429 108.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0695 -179.9337 179.9408 -60.5521 60.4273 -0.2113 -179.8691 -178.8053 1.5368 0.1638 -179.6391 178.6758 -1.127 3.8914 -175.3441 -174.4168 6.3477 83.4922 -154.8481 -38.7325 -85.2496 36.4101 152.5258 6.1213 -174.7063 175.2836 -5.5441 -0.0793 179.7818 179.6751 -0.4637 -0.0526 179.7351 -179.838 -0.0503 179.6247 -0.132 -179.8105 0.186 62.1021 -57.6277 -176.8536 -60.6586 179.6116 60.3856 -175.9155 64.3547 -54.8713 -179.5277 -57.4959 58.3556 -57.6369 64.3948 -179.7536 59.3256 -178.6426 -62.7911 0.176 -179.6998 179.8835 0.0078 179.6047 -0.5879 -0.0143 179.7931 -179.9899 -59.7384 59.9045 57.9859 178.2375 -62.1196 -58.1056 62.1459 -178.2111 -179.8603 0.1191 -0.0173 179.9621 0.032 179.9565 -179.7725 0.152 0.0344 -179.9696 -179.9448 0.0511 -0.0434 179.9607 -179.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364456850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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2.565406 6.089962 0.000000 4.174008 5.488989 4.035645 2.260788 4.592952 1.389661 3.541547 6.626829 5.985219 1.402884 6.858994 0.000000 3.614303 3.446699 2.756093 1.393446 2.877071 1.358541 1.311821 5.029178 4.328774 2.279632 5.033552 2.260465 0.000000 1.216969 5.054356 5.182613 1.449845 1.343090 3.629864 3.011257 3.238314 2.437137 2.523739 3.972359 3.656632 2.555562 0.000000 2.891322 7.081585 6.152830 2.570368 4.482897 3.566423 4.873429 6.116831 5.526711 1.391204 6.834145 2.427763 3.652162 3.163465 0.000000 5.248821 6.676557 4.949897 3.591074 5.942233 2.525149 4.864258 7.913025 7.304990 2.443177 8.170622 1.387453 3.618600 4.918672 2.852315 0.000000 5.527983 6.153876 7.427496 5.995445 4.470976 7.330512 5.664584 2.550058 3.928397 7.098729 1.531052 7.845803 6.196942 5.173490 7.738945 9.076827 0.000000 4.271482 8.026114 6.771606 3.761185 5.840075 4.111995 5.887103 7.479026 6.920760 2.379979 8.139556 2.745929 4.592104 4.538664 1.396631 2.430285 8.975709 0.000000 5.263693 7.860039 6.275467 4.157469 6.452814 3.721717 5.889724 8.268762 7.691835 2.771789 8.727773 2.373585 4.585784 5.254946 2.443153 1.394622 9.575194 1.398825 0.000000 5.573246 1.348058 1.229242 3.614836 4.006390 2.828763 1.368484 5.818141 5.223411 4.561705 5.277752 4.184182 2.303532 4.377226 5.946372 5.337352 6.407470 6.792322 6.545751 0.000000 7.682459 1.436537 2.635844 5.916328 5.774871 5.094291 3.549876 7.133126 6.676123 6.918894 6.236819 6.478552 4.653097 6.468929 8.302059 7.528008 7.209015 9.135414 8.806211 2.357539 0.000000 2.960366 6.280989 7.091971 4.205587 2.742694 6.118964 4.901127 1.095528 2.148771 5.163664 2.167569 6.255856 4.968514 3.017752 5.506169 7.454743 2.782666 6.823240 7.681805 6.090733 7.635803 0.000000 4.179643 6.699159 7.956747 5.459945 3.415817 7.363536 5.728860 1.096913 2.145376 6.574888 2.163326 7.655297 6.085865 4.156000 6.970557 8.926536 2.789955 8.336603 9.210305 6.821386 7.994964 1.757879 0.000000 3.799298 5.059181 6.423816 4.402731 2.064765 6.112216 4.204682 2.171578 1.093618 5.710322 2.805829 6.624412 4.765991 3.270274 6.394700 7.977161 4.235163 7.776518 8.468442 5.241926 6.376926 3.062072 2.510432 0.000000 2.545283 6.204334 7.095227 4.002818 2.077261 6.087224 4.766736 2.167499 1.091067 5.043342 3.501482 6.221030 4.854655 2.591911 5.370339 7.463618 4.713530 6.756328 7.674229 6.035062 7.611672 2.484822 2.445116 1.767541 0.000000 4.264126 4.196278 5.373147 4.129497 2.722693 5.322281 3.510191 2.159520 2.790369 5.368369 1.095570 5.988862 4.130685 3.532730 6.250591 7.295272 2.158954 7.499764 7.954240 4.313403 5.408246 2.523919 3.065890 3.114376 3.798352 0.000000 5.184099 4.823651 6.489408 5.407829 3.409499 6.726063 4.612304 2.158151 2.794394 6.740276 1.097401 7.444626 5.434699 4.547723 7.572052 8.798411 2.162685 8.898146 9.440323 5.314606 5.928702 3.068136 2.505676 2.588580 3.774168 1.753562 0.000000 3.156899 3.319074 4.173456 2.456594 1.021893 3.791433 1.864117 3.040505 2.172680 3.871311 3.120775 4.493551 2.433697 2.026300 4.911979 5.879792 4.561764 6.189487 6.596131 3.068587 4.753713 3.418791 3.997060 2.390734 2.978312 2.539925 3.293233 0.000000 2.304042 7.508972 6.860303 2.902744 4.302872 4.394702 5.286415 5.660037 5.106714 2.151469 6.576498 3.407663 4.196875 2.972371 1.078056 3.930345 7.449795 2.170655 3.427265 6.489048 8.813146 4.992962 6.401209 6.036809 4.781116 6.152353 7.338952 4.933454 0.000000 6.248960 6.824251 4.856059 4.414446 6.726811 2.858802 5.270928 8.736739 8.134916 3.425693 8.859898 2.157096 4.145740 5.811482 3.935307 1.083036 9.749476 3.420134 2.169412 5.478891 7.490615 8.326543 9.778913 8.740607 8.370825 7.920029 9.441227 6.533570 5.013314 0.000000 6.369487 5.990805 7.344293 6.521783 5.122091 7.581097 5.850090 3.503140 4.740990 7.640509 2.182680 8.228878 6.508509 5.877033 8.396889 9.447582 1.093433 9.586468 10.059305 6.376619 6.874945 3.789618 3.792724 4.918064 5.625232 2.501589 2.506070 5.012616 8.216925 10.024045 0.000000 6.051145 7.020841 8.412834 6.805962 5.080557 8.286747 6.565723 2.815181 4.249956 7.914054 2.180081 8.756243 7.106310 5.828798 8.461052 9.995713 1.094733 9.730565 10.424324 7.346953 8.070700 3.136256 2.609253 4.463435 4.896414 3.076743 2.528075 5.280434 8.061544 10.713614 1.767725 0.000000 5.274066 6.598108 7.574427 5.829657 4.639211 7.181161 5.833950 2.813391 4.242668 6.770526 2.177481 7.543756 6.154385 5.066036 7.289167 8.687749 1.094580 8.457129 9.086222 6.648881 7.689760 2.600109 3.152951 4.785080 4.910678 2.521198 3.078184 4.838063 6.986364 9.386414 1.767500 1.766125 0.000000 4.778899 9.064835 7.853819 4.682629 6.597159 5.193816 6.899425 8.063241 7.548912 3.362682 8.840693 3.829331 5.620450 5.263949 2.140163 3.404299 9.612581 1.083476 2.149106 7.850408 10.199486 7.335294 8.841211 8.447514 7.261076 8.281479 9.638066 7.051797 2.490516 4.308256 10.284699 10.303489 9.033978 0.000000 6.286118 8.802231 7.087729 5.239100 7.535598 4.644166 6.901451 9.323471 8.765525 3.855084 9.778953 3.360729 5.609648 6.329847 3.415997 2.145098 10.582440 2.152329 1.083448 7.469742 9.673039 8.703667 10.255809 9.547508 8.721512 8.996806 10.506826 7.672775 4.314125 2.495752 11.051095 11.436524 10.052656 2.467572 0.000000 8.187249 2.018643 3.694678 6.623373 6.120157 6.046551 4.242341 7.211552 6.818276 7.733730 6.218894 7.414912 5.454253 6.985715 9.097369 8.522732 7.141119 10.013558 9.768249 3.233536 1.088210 7.835541 7.969971 6.376600 7.790389 5.525591 5.740831 5.111492 9.523060 8.535808 6.732907 7.912264 7.752683 11.062178 10.665975 0.000000 8.040257 2.089013 2.631756 6.186843 6.271107 5.151243 3.914414 7.514030 7.221791 7.081120 6.514190 6.522988 4.883201 6.849073 8.462283 7.478155 7.315016 9.209230 8.787301 2.662464 1.091653 7.912556 8.418673 7.040496 8.185467 5.608320 6.324138 5.271916 9.036188 7.352729 6.882444 8.243025 7.700226 10.279597 9.603897 1.791483 0.000000 8.070990 2.088999 2.630941 6.188641 6.248651 5.151617 3.913189 7.862319 7.233718 7.085032 7.100664 6.525599 4.883093 6.857888 8.466962 7.480496 8.165212 9.213555 8.790693 2.661567 1.091646 8.355505 8.732554 6.912318 8.089425 6.271198 6.789334 5.243009 9.042136 7.353827 7.895173 9.018366 8.627769 10.284486 9.607175 1.791538 1.777399 0.000000 5.465475 3.911950 1.987476 3.169438 4.921254 1.015137 2.685907 6.997013 6.367309 3.241293 6.800909 2.187163 2.053700 4.535190 4.524533 2.964786 7.823090 4.921847 4.307330 2.575735 4.595524 6.893765 8.073040 6.731667 6.901511 5.788807 7.164586 4.362844 5.392283 2.924112 7.946503 8.817018 7.727948 6.002891 5.100347 5.623320 4.551717 4.551500 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317668 0.2312635 0.1486881 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 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 -4.85385472e-02 6.84339066e-01 1.00405145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006172029 -0.015190816 -0.000423947 0.012917115 -0.005032099 0.003387103 -0.009197511 0.014124972 -0.004856796 -0.000083154 -0.003625530 0.000934810 0.004759838 0.003325708 0.002547004 -0.003429183 0.010531094 -0.002725562 0.007387577 -0.003332237 0.002108978 0.000041573 -0.002697067 -0.000997803 0.003616268 -0.005043048 0.004947821 -0.003503210 -0.003377092 0.000108569 0.000481012 0.002414424 0.000042844 -0.004498233 0.002110900 -0.001423436 0.003517206 0.001189404 0.000562341 0.002279491 0.003214155 0.000700474 0.000287600 -0.006028979 0.001308528 -0.001756160 0.005169122 -0.001335585 0.001674948 -0.000249189 -0.002776784 -0.003849462 -0.003845701 0.000060664 -0.005323933 0.001440882 -0.001294265 -0.003534975 -0.007746159 0.001397196 0.007007125 0.010854984 -0.001043081 -0.001486632 0.000155782 -0.000783746 0.001102848 -0.001269314 0.000505269 0.001364911 0.000907505 0.000718610 -0.002011366 -0.000570392 -0.000081897 -0.001215004 0.000874802 -0.000014677 0.001114963 0.000482451 0.001454842 -0.000267103 0.002531193 -0.000870539 0.002007771 -0.000378713 0.000359132 0.000216912 0.001235791 -0.000171903 0.001330831 0.001697273 -0.001113605 0.001342216 -0.001898450 0.000640713 -0.001833758 -0.000787498 -0.001369351 -0.001104709 -0.001166175 0.000005805 -0.001494475 0.000352970 -0.000347311 0.001369215 -0.001137059 0.000511579 -0.001944498 -0.001049093 -0.001465422 -0.002441602 -0.000569544 0.001023494 0.001327577 0.002380742 -0.000230069 0.015190816 0.003763922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399114789932 -989.399116010782 -0.000001220850 -989.399116013743 -0.000000002961 -989.399116022373 -0.000000008630 -989.399116023688 -0.000000001315 -989.399116023821 -0.000000000133 -989.399116023756 0.000000000065 -989.399116024 7 9.853593777308e+02 -5.683052179517e+03 2.020535716983e+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) PT32225.600S Tue Mar 15 20:35:45 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 -0.338774 -0.065686 -0.322794 -0.210598 -0.221150 -0.278137 -0.608766 -0.042071 -0.282135 1.104301 -0.153416 0.385817 0.401685 -0.021827 -0.574844 -0.692044 -0.575945 -0.440243 -0.192670 0.119620 -0.093894 0.159216 0.133290 0.151644 0.179181 0.158417 0.134662 0.397357 0.167353 0.118529 0.136862 0.131197 0.135190 0.130233 0.129263 0.155300 0.155495 0.155226 0.375157 -0.00000 -19.16884 -19.11179 -19.10164 -14.39814 -14.38444 -14.33805 -14.31470 -10.32657 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20863 -10.19645 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15868 -1.11782 -1.08517 -1.05254 -1.02255 -0.95021 -0.93443 -0.92425 -0.86640 -0.79924 -0.77124 -0.76751 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57493 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44994 -0.43875 -0.43593 -0.42597 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34121 -0.33643 -0.33223 -0.32971 -0.31243 -0.30821 -0.29116 -0.27990 -0.26965 -0.25628 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03752 0.04112 0.04479 0.04609 0.04938 0.05299 0.05806 0.06184 0.06473 0.06881 0.07197 0.07571 0.07786 0.08041 0.08315 0.08935 0.09533 0.09800 0.10240 0.11018 0.11289 0.11392 0.11652 0.12517 0.12715 0.12990 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15591 0.15775 0.16036 0.16375 0.16820 0.16847 0.17194 0.17410 0.17781 0.17945 0.18595 0.18821 0.19126 0.19337 0.19630 0.19689 0.19952 0.20305 0.20439 0.20824 0.21105 0.21232 0.21671 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24187 0.24348 0.24802 0.25074 0.25419 0.25687 0.25845 0.26232 0.26482 0.26569 0.26770 0.27710 0.27985 0.28388 0.28819 0.29140 0.29253 0.29839 0.30096 0.30474 0.30927 0.31284 0.31347 0.31905 0.32263 0.32679 0.32934 0.33297 0.33994 0.34209 0.34722 0.35138 0.35677 0.35830 0.36331 0.37393 0.38574 0.39743 0.39986 0.40371 0.41131 0.41938 0.42610 0.42713 0.43463 0.44040 0.44530 0.44931 0.45605 0.46429 0.46938 0.47855 0.48916 0.49712 0.50584 0.51506 0.51819 0.51878 0.52926 0.53163 0.53650 0.53724 0.54576 0.55531 0.56340 0.56841 0.57239 0.57294 0.57767 0.58664 0.59108 0.60079 0.60458 0.60957 0.61509 0.63186 0.63290 0.64150 0.64189 0.64807 0.65437 0.65989 0.66427 0.66744 0.67905 0.68649 0.69075 0.69654 0.69959 0.70277 0.70837 0.71081 0.71777 0.72478 0.72789 0.73685 0.73991 0.74692 0.75128 0.75271 0.76266 0.76731 0.77254 0.77614 0.79195 0.79598 0.81404 0.82489 0.83256 0.84219 0.85648 0.85859 0.86659 0.88386 0.88980 0.89951 0.90385 0.91925 0.91994 0.92774 0.93401 0.95106 0.95624 0.96801 0.97651 0.98538 0.99021 0.99831 0.99971 1.00722 1.01507 1.01591 1.02517 1.03455 1.05295 1.06085 1.06886 1.07491 1.07819 1.08427 1.09094 1.10637 1.11696 1.12391 1.12422 1.13869 1.14537 1.15400 1.16234 1.16741 1.17490 1.18368 1.20691 1.21801 1.23084 1.25510 1.25742 1.27997 1.28632 1.29431 1.30530 1.31472 1.33349 1.34885 1.36756 1.37082 1.37580 1.38696 1.40242 1.41691 1.42626 1.43415 1.45103 1.46561 1.46687 1.49281 1.50475 1.50802 1.52053 1.52981 1.53697 1.54355 1.54778 1.54832 1.55601 1.55957 1.56712 1.56870 1.57222 1.58517 1.58765 1.60448 1.61308 1.62290 1.62640 1.63572 1.64919 1.65359 1.66189 1.67040 1.67909 1.68302 1.69302 1.70175 1.70559 1.71301 1.72418 1.73267 1.73759 1.73966 1.74804 1.75966 1.76711 1.78351 1.79759 1.80601 1.81770 1.83220 1.84281 1.86125 1.86831 1.87101 1.87443 1.88567 1.89180 1.89396 1.89760 1.91485 1.91729 1.93526 1.94513 1.95115 1.97897 1.98539 2.00580 2.01300 2.02621 2.03890 2.05410 2.06850 2.08825 2.09985 2.10496 2.10804 2.12259 2.12701 2.14995 2.17229 2.18005 2.19349 2.19955 2.20333 2.21779 2.22731 2.23865 2.26927 2.27641 2.30938 2.31832 2.32661 2.33951 2.36047 2.38766 2.39389 2.40454 2.41846 2.42245 2.43218 2.44168 2.46082 2.46903 2.48271 2.49354 2.51474 2.52071 2.52838 2.53235 2.53712 2.54278 2.54465 2.56067 2.58070 2.59041 2.60664 2.61114 2.62176 2.63181 2.63886 2.65779 2.67049 2.67489 2.69191 2.70329 2.71288 2.71753 2.72176 2.72692 2.73413 2.74139 2.75939 2.76298 2.77425 2.78736 2.79280 2.80814 2.81101 2.81457 2.82078 2.82679 2.84506 2.85400 2.85807 2.86517 2.87373 2.88514 2.89164 2.90992 2.91691 2.92745 2.93431 2.95081 2.95725 2.98443 2.99879 3.00370 3.00633 3.03454 3.04289 3.04810 3.06279 3.07167 3.11627 3.14165 3.20251 3.21804 3.24782 3.26064 3.31237 3.32134 3.35802 3.36137 3.36870 3.40498 3.41856 3.43974 3.46518 3.49457 3.52717 3.54630 3.56760 3.61413 3.63640 3.64379 3.67165 3.71366 3.75418 3.76977 3.78530 3.81160 3.82332 3.82430 3.84651 3.85961 3.87426 3.89367 3.89517 3.92339 3.94416 3.96473 3.97027 4.03014 4.04079 4.06419 4.09626 4.12094 4.12895 4.21360 4.21813 4.34870 4.46835 4.70385 4.78092 4.83629 4.89452 4.95115 4.98186 5.04532 5.08877 5.09313 5.17481 5.27523 5.33739 5.34762 5.44525 5.71357 5.83299 5.89761 23.61637 23.82335 23.85730 23.87474 23.88667 23.90732 23.91205 23.92898 23.94565 23.96223 23.97652 24.05759 24.09271 24.18108 35.52120 35.64043 35.69784 35.72888 49.92571 50.01187 50.06044 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 -0.335093 -0.082788 -0.320840 -0.194731 -0.237828 -0.289309 -0.587726 -0.042941 -0.268536 1.075688 -0.152059 0.380841 0.361130 -0.023431 -0.546828 -0.673845 -0.580955 -0.442550 -0.187277 0.108222 -0.083870 0.160242 0.133535 0.152115 0.178514 0.155536 0.134068 0.402877 0.170914 0.120636 0.137783 0.132241 0.135660 0.132363 0.131158 0.156242 0.157065 0.156515 0.377264 -0.00000 -1.24775883e-03 6.41050725e-01 1.41757159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0032 1.6294 0.3603 1.6688 -107.9624 -125.7204 -126.7861 -0.7612 4.1816 -0.1918 12.1939 -5.5641 -6.6298 -0.7612 4.1816 -0.1918 25.6485 65.0510 -10.3189 -33.2155 12.1675 6.1357 -16.2773 11.5803 -4.0833 -2.8223 -5403.7717 -3557.6698 -599.5486 -65.8798 138.5600 -219.3178 -28.9664 3.0933 18.4718 -1379.9856 -1105.9502 -707.0533 41.7033 26.2197 4.1042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 8.907E-9 6.641E-6 9.0004252,-4.0016831,-4.9987421,-1.4558411,2.9337844,-0.2727489 C01 [X(C14H18N4O3)] 0.0936817 0.6378729 -0.1240346 -0.000010361 -0.000010460 -0.000001703 -0.000002523 -0.000022731 0.000005316 -0.000002385 0.000007014 -0.000000286 -0.000002944 0.000014186 0.000019381 -0.000005498 -0.000003297 0.000011543 0.000003064 -0.000000300 -0.000001579 0.000012822 0.000010788 0.000006479 -0.000006970 0.000009751 0.000005177 0.000001480 0.000005383 -0.000018604 0.000007567 -0.000005165 -0.000005978 -0.000003625 -0.000007101 -0.000000417 0.000000980 0.000006863 0.000001702 -0.000007412 -0.000016019 -0.000006933 0.000011102 0.000006777 -0.000019896 -0.000002990 0.000001832 0.000003717 -0.000005403 -0.000001036 -0.000000636 -0.000002950 0.000000359 0.000005533 0.000006175 -0.000010542 0.000003415 -0.000001762 0.000009897 -0.000002238 -0.000001251 -0.000006641 -0.000001159 -0.000000611 0.000028440 -0.000007745 0.000000419 -0.000003387 -0.000000878 0.000002651 -0.000003173 0.000001657 0.000001313 0.000001568 0.000003162 -0.000001382 -0.000000696 0.000004789 0.000001571 0.000001574 0.000000261 0.000002067 0.000002379 0.000001982 0.000005280 0.000001665 0.000002267 -0.000000432 -0.000003357 -0.000001673 -0.000000558 0.000000308 -0.000001082 0.000001268 0.000000728 -0.000000507 0.000001327 -0.000001543 0.000000055 -0.000000509 -0.000000953 -0.000001250 -0.000000451 -0.000000344 0.000000077 -0.000000278 0.000000243 -0.000000945 0.000000235 -0.000004430 0.000000421 0.000000163 -0.000004724 0.000000055 0.000000484 -0.000004551 0.000002153 0.000000324 0.000000693 -0.000005631 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 CONF47 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 CONF47 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/CONF47/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 1.4365 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5335 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.5311 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0947 1.0946 1.3988 1.0835 1.0834 1.0882 1.0917 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.6589 108.5068 123.4842 127.9917 120.6892 121.1232 117.2707 110.6716 130.2248 119.1031 118.4899 113.6291 108.4896 108.1494 110.0635 109.649 106.6028 112.9388 106.9983 108.1204 110.384 110.2124 108.0083 106.6837 132.6555 120.6599 112.7233 109.4293 109.2165 109.4429 109.6283 106.1893 106.9627 130.8096 122.2276 107.1747 123.5439 129.2811 119.0265 126.1335 114.835 117.2331 120.6944 122.0723 117.1162 121.1606 121.7232 111.4494 111.1626 110.9643 107.7741 107.7651 107.55 121.8473 118.7526 119.4001 120.916 119.3805 119.7035 122.1158 109.9462 127.938 105.3395 110.6998 110.6991 110.5373 110.5429 108.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0695 -179.9337 179.9408 -60.5521 60.4273 -0.2113 -179.8691 -178.8053 1.5368 0.1638 -179.6391 178.6758 -1.127 3.8914 -175.3441 -174.4168 6.3477 83.4922 -154.8481 -38.7325 -85.2496 36.4101 152.5258 6.1213 -174.7063 175.2836 -5.5441 -0.0793 179.7818 179.6751 -0.4637 -0.0526 179.7351 -179.838 -0.0503 179.6247 -0.132 -179.8105 0.186 62.1021 -57.6277 -176.8536 -60.6586 179.6116 60.3856 -175.9155 64.3547 -54.8713 -179.5277 -57.4959 58.3556 -57.6369 64.3948 -179.7536 59.3256 -178.6426 -62.7911 0.176 -179.6998 179.8835 0.0078 179.6047 -0.5879 -0.0143 179.7931 -179.9899 -59.7384 59.9045 57.9859 178.2375 -62.1196 -58.1056 62.1459 -178.2111 -179.8603 0.1191 -0.0173 179.9621 0.032 179.9565 -179.7725 0.152 0.0344 -179.9696 -179.9448 0.0511 -0.0434 179.9607 -179.9674 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 0.00258 0.00284 0.00314 0.00361 0.00447 0.00502 0.01080 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 0.03897 0.03988 0.04348 0.04562 0.04597 0.04815 0.04921 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 0.17332 0.18651 0.18679 0.18756 0.19329 0.19347 0.19633 0.21751 0.22084 0.22346 0.23362 0.23427 0.23892 0.24650 0.25082 0.27063 0.27563 0.28249 0.29017 0.31061 0.31132 0.32086 0.32419 0.32714 0.32865 0.32962 0.33050 0.33158 0.33392 0.33500 0.33506 0.33758 0.34072 0.34497 0.35508 0.35648 0.35881 0.35933 0.36193 0.36804 0.37518 0.39344 0.39482 0.40432 0.41044 0.41957 0.44922 0.46061 0.46502 0.48350 0.50394 0.50776 0.51232 0.54442 0.75507 0.81142 0.83613 0.90025 Angle between quadratic step and forces= 72.62 degrees. 1 2 0.00079264 0.00000030 0.00000014 0.00000002 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 2.29974 2.54746 2.71466 2.32293 2.67452 2.63323 2.73981 2.76011 2.53807 1.93110 2.62608 2.56727 1.91833 2.47898 2.58606 2.89782 2.89486 2.07025 2.07287 2.06664 2.06182 2.65107 2.62899 2.89327 2.07033 2.07379 2.62191 2.63925 2.03723 2.63545 2.04664 2.06629 2.06875 2.06846 2.64340 2.04747 2.04742 2.05642 2.06292 2.06291 2.01863 1.89380 2.15521 2.23388 2.10642 2.11400 2.04676 1.93158 2.27285 2.07874 2.06804 1.98320 1.89350 1.88756 1.92097 1.91374 1.86057 1.97115 1.86747 1.88706 1.92656 1.92357 1.88510 1.86198 2.31528 2.10591 1.96739 1.90990 1.90619 1.91014 1.91337 1.85335 1.86685 2.28306 2.13327 1.87055 2.15625 2.25638 2.07740 2.20145 2.00425 2.04610 2.10651 2.13056 2.04406 2.11465 2.12447 1.94516 1.94015 1.93669 1.88101 1.88086 1.87710 2.12664 2.07262 2.08392 2.11038 2.08358 2.08922 2.13132 1.91892 2.23294 1.83852 1.93208 1.93206 1.92924 1.92934 1.90232 0.00121 -3.14043 3.14056 -1.05683 1.05466 -0.00369 -3.13931 -3.12074 0.02682 0.00286 -3.13529 3.11848 -0.01967 0.06792 -3.06033 -3.04415 0.11079 1.45721 -2.70261 -0.67601 -1.48789 0.63548 2.66208 0.10684 -3.04920 3.05928 -0.09676 -0.00138 3.13778 3.13592 -0.00809 -0.00092 3.13697 -3.13877 -0.00088 3.13504 -0.00230 -3.13829 0.00325 1.08389 -1.00579 -3.08668 -1.05869 3.13481 1.05393 -3.07030 1.12320 -0.95768 -3.13335 -1.00349 1.01850 -1.00595 1.12390 -3.13729 1.03543 -3.11790 -1.09591 0.00307 -3.13635 3.13956 0.00014 3.13469 -0.01026 -0.00025 3.13798 -3.14142 -1.04263 1.04553 1.01205 3.11083 -1.08419 -1.01413 1.08465 -3.11037 -3.13915 0.00208 -0.00030 3.14093 0.00056 3.14083 -3.13762 0.00265 0.00060 -3.14106 -3.14063 0.00089 -0.00076 3.14091 -3.14102 0.00064 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00000 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 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-0.00066 -0.00063 -0.00071 0.00035 0.00017 -0.00050 -0.00068 -0.00011 -0.00018 -0.00009 -0.00016 0.00008 0.00015 0.00006 0.00014 -0.00004 -0.00013 0.00013 0.00014 -0.00007 -0.00004 0.00001 -0.00012 -0.00009 -0.00005 -0.00009 -0.00006 -0.00002 0.00008 0.00009 0.00007 0.00013 0.00014 0.00012 0.00011 0.00013 0.00010 0.00010 0.00016 -0.00010 -0.00004 -0.00022 -0.00032 0.00003 -0.00007 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00003 0.00003 0.00004 0.00010 0.00008 0.00002 0.00000 -0.00001 -0.00001 0.00009 0.00008 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -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 2.89779 2.89484 2.07024 2.07288 2.06664 2.06184 2.65108 2.62900 2.89326 2.07033 2.07380 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06875 2.06846 2.64342 2.04747 2.04742 2.05642 2.06291 2.06290 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.89352 1.88754 1.92100 1.91372 1.86055 1.97123 1.86740 1.88708 1.92658 1.92356 1.88506 1.86198 2.31526 2.10593 1.96739 1.90992 1.90620 1.91014 1.91338 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 1.94016 1.93670 1.88100 1.88085 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.83847 1.93205 1.93202 1.92927 1.92935 1.90238 0.00117 -3.14047 3.14089 -1.05651 1.05502 -0.00374 -3.13913 -3.11994 0.02785 0.00285 -3.13537 3.11756 -0.02066 0.06813 -3.05996 -3.04291 0.11219 1.45568 -2.70412 -0.67759 -1.48854 0.63484 2.66137 0.10718 -3.04903 3.05877 -0.09744 -0.00149 3.13761 3.13583 -0.00826 -0.00084 3.13712 -3.13870 -0.00074 3.13500 -0.00243 -3.13816 0.00339 1.08382 -1.00583 -3.08667 -1.05881 3.13472 1.05388 -3.07040 1.12314 -0.95771 -3.13327 -1.00340 1.01857 -1.00582 1.12405 -3.13717 1.03554 -3.11777 -1.09581 0.00317 -3.13619 3.13946 0.00010 3.13447 -0.01058 -0.00022 3.13791 -3.14140 -1.04262 1.04555 1.01204 3.11082 -1.08419 -1.01410 1.08468 -3.11034 -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| 0.000014 0.000003 0.003652 0.000793 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.911773e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.7941704261 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 -0.0362016467 0.000000 6.266796 0.000000 6.322152 2.256152 0.000000 2.301153 4.607408 4.149314 0.000000 2.283096 4.339554 5.040132 2.354075 0.000000 4.492122 4.158106 2.660167 2.214793 4.187150 0.000000 4.212983 2.224560 2.335004 2.383847 2.706582 2.413125 0.000000 3.446791 5.800676 6.923564 4.455056 2.496138 6.296809 4.700746 0.000000 2.821913 5.282457 6.341290 3.725116 1.460589 5.641054 4.022669 1.533462 0.000000 2.824584 5.723768 4.773647 1.415293 3.682102 2.244280 3.538894 5.607818 4.952998 0.000000 4.501444 5.043014 6.388112 4.850484 3.064800 6.278136 4.426886 1.531894 2.565406 6.089962 0.000000 4.174008 5.488989 4.035645 2.260788 4.592952 1.389661 3.541547 6.626829 5.985219 1.402884 6.858994 0.000000 3.614303 3.446699 2.756093 1.393446 2.877071 1.358541 1.311821 5.029178 4.328774 2.279632 5.033552 2.260465 0.000000 1.216969 5.054356 5.182613 1.449845 1.343090 3.629864 3.011257 3.238314 2.437137 2.523739 3.972359 3.656632 2.555562 0.000000 2.891322 7.081585 6.152830 2.570368 4.482897 3.566423 4.873429 6.116831 5.526711 1.391204 6.834145 2.427763 3.652162 3.163465 0.000000 5.248821 6.676557 4.949897 3.591074 5.942233 2.525149 4.864258 7.913025 7.304990 2.443177 8.170622 1.387453 3.618600 4.918672 2.852315 0.000000 5.527983 6.153876 7.427496 5.995445 4.470976 7.330512 5.664584 2.550058 3.928397 7.098729 1.531052 7.845803 6.196942 5.173490 7.738945 9.076827 0.000000 4.271482 8.026114 6.771606 3.761185 5.840075 4.111995 5.887103 7.479026 6.920760 2.379979 8.139556 2.745929 4.592104 4.538664 1.396631 2.430285 8.975709 0.000000 5.263693 7.860039 6.275467 4.157469 6.452814 3.721717 5.889724 8.268762 7.691835 2.771789 8.727773 2.373585 4.585784 5.254946 2.443153 1.394622 9.575194 1.398825 0.000000 5.573246 1.348058 1.229242 3.614836 4.006390 2.828763 1.368484 5.818141 5.223411 4.561705 5.277752 4.184182 2.303532 4.377226 5.946372 5.337352 6.407470 6.792322 6.545751 0.000000 7.682459 1.436537 2.635844 5.916328 5.774871 5.094291 3.549876 7.133126 6.676123 6.918894 6.236819 6.478552 4.653097 6.468929 8.302059 7.528008 7.209015 9.135414 8.806211 2.357539 0.000000 2.960366 6.280989 7.091971 4.205587 2.742694 6.118964 4.901127 1.095528 2.148771 5.163664 2.167569 6.255856 4.968514 3.017752 5.506169 7.454743 2.782666 6.823240 7.681805 6.090733 7.635803 0.000000 4.179643 6.699159 7.956747 5.459945 3.415817 7.363536 5.728860 1.096913 2.145376 6.574888 2.163326 7.655297 6.085865 4.156000 6.970557 8.926536 2.789955 8.336603 9.210305 6.821386 7.994964 1.757879 0.000000 3.799298 5.059181 6.423816 4.402731 2.064765 6.112216 4.204682 2.171578 1.093618 5.710322 2.805829 6.624412 4.765991 3.270274 6.394700 7.977161 4.235163 7.776518 8.468442 5.241926 6.376926 3.062072 2.510432 0.000000 2.545283 6.204334 7.095227 4.002818 2.077261 6.087224 4.766736 2.167499 1.091067 5.043342 3.501482 6.221030 4.854655 2.591911 5.370339 7.463618 4.713530 6.756328 7.674229 6.035062 7.611672 2.484822 2.445116 1.767541 0.000000 4.264126 4.196278 5.373147 4.129497 2.722693 5.322281 3.510191 2.159520 2.790369 5.368369 1.095570 5.988862 4.130685 3.532730 6.250591 7.295272 2.158954 7.499764 7.954240 4.313403 5.408246 2.523919 3.065890 3.114376 3.798352 0.000000 5.184099 4.823651 6.489408 5.407829 3.409499 6.726063 4.612304 2.158151 2.794394 6.740276 1.097401 7.444626 5.434699 4.547723 7.572052 8.798411 2.162685 8.898146 9.440323 5.314606 5.928702 3.068136 2.505676 2.588580 3.774168 1.753562 0.000000 3.156899 3.319074 4.173456 2.456594 1.021893 3.791433 1.864117 3.040505 2.172680 3.871311 3.120775 4.493551 2.433697 2.026300 4.911979 5.879792 4.561764 6.189487 6.596131 3.068587 4.753713 3.418791 3.997060 2.390734 2.978312 2.539925 3.293233 0.000000 2.304042 7.508972 6.860303 2.902744 4.302872 4.394702 5.286415 5.660037 5.106714 2.151469 6.576498 3.407663 4.196875 2.972371 1.078056 3.930345 7.449795 2.170655 3.427265 6.489048 8.813146 4.992962 6.401209 6.036809 4.781116 6.152353 7.338952 4.933454 0.000000 6.248960 6.824251 4.856059 4.414446 6.726811 2.858802 5.270928 8.736739 8.134916 3.425693 8.859898 2.157096 4.145740 5.811482 3.935307 1.083036 9.749476 3.420134 2.169412 5.478891 7.490615 8.326543 9.778913 8.740607 8.370825 7.920029 9.441227 6.533570 5.013314 0.000000 6.369487 5.990805 7.344293 6.521783 5.122091 7.581097 5.850090 3.503140 4.740990 7.640509 2.182680 8.228878 6.508509 5.877033 8.396889 9.447582 1.093433 9.586468 10.059305 6.376619 6.874945 3.789618 3.792724 4.918064 5.625232 2.501589 2.506070 5.012616 8.216925 10.024045 0.000000 6.051145 7.020841 8.412834 6.805962 5.080557 8.286747 6.565723 2.815181 4.249956 7.914054 2.180081 8.756243 7.106310 5.828798 8.461052 9.995713 1.094733 9.730565 10.424324 7.346953 8.070700 3.136256 2.609253 4.463435 4.896414 3.076743 2.528075 5.280434 8.061544 10.713614 1.767725 0.000000 5.274066 6.598108 7.574427 5.829657 4.639211 7.181161 5.833950 2.813391 4.242668 6.770526 2.177481 7.543756 6.154385 5.066036 7.289167 8.687749 1.094580 8.457129 9.086222 6.648881 7.689760 2.600109 3.152951 4.785080 4.910678 2.521198 3.078184 4.838063 6.986364 9.386414 1.767500 1.766125 0.000000 4.778899 9.064835 7.853819 4.682629 6.597159 5.193816 6.899425 8.063241 7.548912 3.362682 8.840693 3.829331 5.620450 5.263949 2.140163 3.404299 9.612581 1.083476 2.149106 7.850408 10.199486 7.335294 8.841211 8.447514 7.261076 8.281479 9.638066 7.051797 2.490516 4.308256 10.284699 10.303489 9.033978 0.000000 6.286118 8.802231 7.087729 5.239100 7.535598 4.644166 6.901451 9.323471 8.765525 3.855084 9.778953 3.360729 5.609648 6.329847 3.415997 2.145098 10.582440 2.152329 1.083448 7.469742 9.673039 8.703667 10.255809 9.547508 8.721512 8.996806 10.506826 7.672775 4.314125 2.495752 11.051095 11.436524 10.052656 2.467572 0.000000 8.187249 2.018643 3.694678 6.623373 6.120157 6.046551 4.242341 7.211552 6.818276 7.733730 6.218894 7.414912 5.454253 6.985715 9.097369 8.522732 7.141119 10.013558 9.768249 3.233536 1.088210 7.835541 7.969971 6.376600 7.790389 5.525591 5.740831 5.111492 9.523060 8.535808 6.732907 7.912264 7.752683 11.062178 10.665975 0.000000 8.040257 2.089013 2.631756 6.186843 6.271107 5.151243 3.914414 7.514030 7.221791 7.081120 6.514190 6.522988 4.883201 6.849073 8.462283 7.478155 7.315016 9.209230 8.787301 2.662464 1.091653 7.912556 8.418673 7.040496 8.185467 5.608320 6.324138 5.271916 9.036188 7.352729 6.882444 8.243025 7.700226 10.279597 9.603897 1.791483 0.000000 8.070990 2.088999 2.630941 6.188641 6.248651 5.151617 3.913189 7.862319 7.233718 7.085032 7.100664 6.525599 4.883093 6.857888 8.466962 7.480496 8.165212 9.213555 8.790693 2.661567 1.091646 8.355505 8.732554 6.912318 8.089425 6.271198 6.789334 5.243009 9.042136 7.353827 7.895173 9.018366 8.627769 10.284486 9.607175 1.791538 1.777399 0.000000 5.465475 3.911950 1.987476 3.169438 4.921254 1.015137 2.685907 6.997013 6.367309 3.241293 6.800909 2.187163 2.053700 4.535190 4.524533 2.964786 7.823090 4.921847 4.307330 2.575735 4.595524 6.893765 8.073040 6.731667 6.901511 5.788807 7.164586 4.362844 5.392283 2.924112 7.946503 8.817018 7.727948 6.002891 5.100347 5.623320 4.551717 4.551500 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317668 0.2312635 0.1486881 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 -989.399116023923 -989.399116024 1 9.853593788980e+02 -5.683052181374e+03 2.020535717672e+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= 8.20D-06 2.29D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.60D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.52D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.83D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.210 -29.029 233.176 16.838 7.993 136.067 374.343 -39.954 352.573 36.464 16.328 203.987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29929.800S Tue Mar 15 21:38:13 2022 -19.16884 -19.11179 -19.10164 -14.39814 -14.38444 -14.33805 -14.31470 -10.32657 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20862 -10.19645 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15868 -1.11782 -1.08517 -1.05254 -1.02255 -0.95021 -0.93443 -0.92425 -0.86640 -0.79924 -0.77124 -0.76751 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57493 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44994 -0.43875 -0.43593 -0.42597 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34121 -0.33643 -0.33223 -0.32971 -0.31243 -0.30821 -0.29116 -0.27990 -0.26965 -0.25628 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03752 0.04112 0.04479 0.04609 0.04938 0.05299 0.05806 0.06184 0.06473 0.06881 0.07197 0.07571 0.07786 0.08041 0.08315 0.08935 0.09533 0.09800 0.10240 0.11018 0.11289 0.11392 0.11652 0.12517 0.12715 0.12990 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15591 0.15775 0.16036 0.16375 0.16820 0.16847 0.17194 0.17410 0.17781 0.17945 0.18595 0.18821 0.19126 0.19337 0.19630 0.19689 0.19952 0.20305 0.20439 0.20824 0.21105 0.21232 0.21671 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24187 0.24348 0.24802 0.25074 0.25419 0.25687 0.25845 0.26232 0.26482 0.26569 0.26770 0.27710 0.27985 0.28388 0.28819 0.29140 0.29253 0.29839 0.30096 0.30474 0.30927 0.31284 0.31347 0.31905 0.32263 0.32679 0.32934 0.33297 0.33994 0.34209 0.34722 0.35138 0.35677 0.35830 0.36331 0.37393 0.38574 0.39743 0.39986 0.40371 0.41131 0.41938 0.42610 0.42713 0.43463 0.44040 0.44530 0.44931 0.45605 0.46429 0.46938 0.47855 0.48916 0.49712 0.50584 0.51506 0.51819 0.51878 0.52926 0.53163 0.53650 0.53724 0.54576 0.55531 0.56340 0.56841 0.57239 0.57294 0.57767 0.58664 0.59108 0.60079 0.60458 0.60957 0.61509 0.63186 0.63290 0.64150 0.64189 0.64807 0.65437 0.65989 0.66427 0.66744 0.67905 0.68649 0.69075 0.69654 0.69959 0.70277 0.70837 0.71081 0.71777 0.72478 0.72789 0.73685 0.73991 0.74692 0.75128 0.75271 0.76266 0.76731 0.77254 0.77614 0.79195 0.79598 0.81404 0.82489 0.83256 0.84219 0.85648 0.85859 0.86659 0.88386 0.88980 0.89951 0.90385 0.91925 0.91994 0.92774 0.93401 0.95106 0.95624 0.96801 0.97651 0.98538 0.99021 0.99831 0.99971 1.00722 1.01507 1.01591 1.02517 1.03455 1.05295 1.06085 1.06886 1.07491 1.07819 1.08427 1.09094 1.10637 1.11696 1.12391 1.12422 1.13869 1.14537 1.15400 1.16234 1.16741 1.17490 1.18368 1.20691 1.21801 1.23084 1.25510 1.25742 1.27997 1.28632 1.29431 1.30530 1.31472 1.33349 1.34885 1.36756 1.37082 1.37580 1.38696 1.40242 1.41691 1.42626 1.43415 1.45103 1.46561 1.46687 1.49281 1.50475 1.50802 1.52053 1.52981 1.53697 1.54355 1.54778 1.54832 1.55601 1.55957 1.56712 1.56870 1.57222 1.58517 1.58765 1.60448 1.61308 1.62290 1.62640 1.63572 1.64919 1.65359 1.66189 1.67040 1.67909 1.68302 1.69302 1.70175 1.70559 1.71301 1.72418 1.73267 1.73759 1.73966 1.74804 1.75966 1.76711 1.78351 1.79759 1.80601 1.81770 1.83220 1.84281 1.86125 1.86831 1.87101 1.87443 1.88567 1.89180 1.89396 1.89760 1.91485 1.91729 1.93526 1.94513 1.95115 1.97897 1.98539 2.00580 2.01300 2.02621 2.03890 2.05410 2.06850 2.08825 2.09985 2.10496 2.10804 2.12259 2.12701 2.14995 2.17229 2.18005 2.19349 2.19955 2.20333 2.21779 2.22731 2.23865 2.26927 2.27641 2.30938 2.31832 2.32661 2.33951 2.36047 2.38766 2.39389 2.40454 2.41846 2.42245 2.43218 2.44168 2.46082 2.46903 2.48271 2.49354 2.51474 2.52071 2.52838 2.53235 2.53712 2.54278 2.54465 2.56067 2.58070 2.59041 2.60664 2.61114 2.62176 2.63181 2.63886 2.65779 2.67049 2.67489 2.69191 2.70329 2.71288 2.71753 2.72176 2.72692 2.73413 2.74139 2.75939 2.76298 2.77425 2.78736 2.79280 2.80814 2.81101 2.81457 2.82078 2.82679 2.84506 2.85400 2.85807 2.86517 2.87373 2.88514 2.89164 2.90992 2.91691 2.92745 2.93431 2.95081 2.95725 2.98443 2.99879 3.00370 3.00633 3.03454 3.04289 3.04810 3.06279 3.07167 3.11627 3.14165 3.20251 3.21804 3.24782 3.26064 3.31237 3.32134 3.35802 3.36137 3.36870 3.40498 3.41856 3.43974 3.46518 3.49457 3.52717 3.54630 3.56760 3.61413 3.63640 3.64379 3.67165 3.71366 3.75418 3.76977 3.78530 3.81160 3.82332 3.82430 3.84651 3.85961 3.87426 3.89367 3.89517 3.92339 3.94416 3.96473 3.97027 4.03014 4.04079 4.06419 4.09626 4.12094 4.12895 4.21360 4.21813 4.34870 4.46835 4.70385 4.78092 4.83629 4.89452 4.95115 4.98186 5.04532 5.08877 5.09313 5.17481 5.27523 5.33739 5.34762 5.44525 5.71357 5.83299 5.89761 23.61637 23.82335 23.85730 23.87474 23.88667 23.90732 23.91205 23.92898 23.94565 23.96223 23.97652 24.05759 24.09271 24.18108 35.52120 35.64043 35.69784 35.72888 49.92571 50.01187 50.06044 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 -0.335094 -0.082789 -0.320840 -0.194732 -0.237828 -0.289309 -0.587726 -0.042941 -0.268536 1.075688 -0.152059 0.380842 0.361130 -0.023431 -0.546828 -0.673845 -0.580955 -0.442551 -0.187277 0.108223 -0.083870 0.160242 0.133535 0.152115 0.178514 0.155536 0.134068 0.402877 0.170914 0.120635 0.137783 0.132241 0.135660 0.132363 0.131158 0.156242 0.157065 0.156515 0.377264 -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 -0.335094 -0.082789 -0.320840 -0.194732 0.165048 0.087955 -0.587726 0.250836 0.062093 1.075688 0.137545 0.380842 0.361130 -0.023431 -0.375914 -0.553209 -0.175270 -0.310188 -0.056119 0.108223 0.385951 -0.00000 -1.24760922e-03 6.41056408e-01 1.41757200e-01 2.75209891e+02 -2.90293398e+01 2.33176388e+02 1.68380753e+01 7.99280127e+00 1.36067055e+02 -2.9244 -1.1154 -0.0001 0.0004 0.0007 2.0584 12.6612 26.5485 51.9085 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 12.5957 26.5409 51.9085 55.7731 74.1724 80.4734 92.5298 100.3000 125.3703 135.7183 158.7317 164.7922 218.8038 246.0168 250.1079 262.0866 271.5612 300.1789 308.5321 329.0565 350.3023 397.7847 414.6375 419.0524 432.3681 533.8889 556.5541 575.1325 634.2844 652.9514 666.6985 708.6708 735.8525 744.5706 748.2071 754.0902 759.9173 767.5384 783.3073 802.3679 806.6233 855.9898 866.5649 867.4121 894.0061 941.8199 952.0877 964.2727 985.9083 991.3748 998.7283 1039.1331 1047.2955 1071.0036 1106.4438 1131.8098 1139.0859 1154.0650 1173.7334 1175.0877 1188.1954 1209.0739 1215.6296 1238.5673 1267.1738 1272.3396 1293.9124 1302.6040 1330.3596 1337.6155 1353.4847 1358.0452 1396.7733 1399.2524 1406.5563 1414.9295 1416.4887 1474.8977 1484.1545 1487.1150 1488.7167 1497.4442 1498.9786 1499.1952 1501.3267 1509.9844 1511.1338 1605.6337 1638.3459 1645.9314 1664.5302 1686.4373 1777.5755 3003.3117 3011.9033 3016.1251 3033.7145 3040.6673 3043.7190 3061.2631 3079.1743 3083.6821 3101.4409 3111.1021 3147.7733 3172.6168 3185.5604 3196.3820 3252.4299 3370.1777 3536.6110 3.9486 4.2853 4.8735 6.4241 4.7399 1.8176 4.3867 4.1176 2.9531 2.6583 1.4895 3.6378 5.4942 2.6450 1.8097 2.4407 5.7378 4.2691 3.7975 4.3003 6.8561 5.1483 5.8576 3.8786 3.2974 2.7321 6.3921 4.0373 6.5544 6.4797 1.1246 3.2545 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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 15-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 CONF47 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 1687.7941704261 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 -0.0362016467 0.000000 6.266796 0.000000 6.322152 2.256152 0.000000 2.301153 4.607408 4.149314 0.000000 2.283096 4.339554 5.040132 2.354075 0.000000 4.492122 4.158106 2.660167 2.214793 4.187150 0.000000 4.212983 2.224560 2.335004 2.383847 2.706582 2.413125 0.000000 3.446791 5.800676 6.923564 4.455056 2.496138 6.296809 4.700746 0.000000 2.821913 5.282457 6.341290 3.725116 1.460589 5.641054 4.022669 1.533462 0.000000 2.824584 5.723768 4.773647 1.415293 3.682102 2.244280 3.538894 5.607818 4.952998 0.000000 4.501444 5.043014 6.388112 4.850484 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1.091646 8.355505 8.732554 6.912318 8.089425 6.271198 6.789334 5.243009 9.042136 7.353827 7.895173 9.018366 8.627769 10.284486 9.607175 1.791538 1.777399 0.000000 5.465475 3.911950 1.987476 3.169438 4.921254 1.015137 2.685907 6.997013 6.367309 3.241293 6.800909 2.187163 2.053700 4.535190 4.524533 2.964786 7.823090 4.921847 4.307330 2.575735 4.595524 6.893765 8.073040 6.731667 6.901511 5.788807 7.164586 4.362844 5.392283 2.924112 7.946503 8.817018 7.727948 6.002891 5.100347 5.623320 4.551717 4.551500 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317668 0.2312635 0.1486881 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 -989.399116023840 -989.399116024 1 9.853593764187e+02 -5.683052176421e+03 2.020535715199e+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. 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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 -0.335093 -0.082788 -0.320840 -0.194731 -0.237829 -0.289309 -0.587726 -0.042941 -0.268536 1.075688 -0.152059 0.380840 0.361130 -0.023432 -0.546827 -0.673846 -0.580955 -0.442549 -0.187277 0.108222 -0.083870 0.160242 0.133535 0.152115 0.178514 0.155536 0.134068 0.402877 0.170914 0.120636 0.137783 0.132241 0.135660 0.132363 0.131158 0.156242 0.157065 0.156515 0.377264 -0.00000 -0.0032 1.6294 0.3603 1.6687 -107.9624 -125.7203 -126.7861 -0.7613 4.1816 -0.1918 12.1939 -5.5641 -6.6298 -0.7613 4.1816 -0.1918 25.6485 65.0510 -10.3189 -33.2155 12.1673 6.1357 -16.2773 11.5803 -4.0833 -2.8223 -5403.7713 -3557.6696 -599.5486 -65.8804 138.5599 -219.3179 -28.9663 3.0933 18.4718 -1379.9854 -1105.9502 -707.0532 41.7033 26.2197 4.1042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 15-Mar-2022 0 Wavefunction benomyl CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=9.435e-09 Dipole=0.0936809,0.6378665,-0.1240338 Quadrupole=9.0004321,-4.0016812,-4.9987509,-1.4558034,2.9337769,-0.2727484 PG=C01[X(C14H18N4O3)] 0 -0.5918090851 -2.6684949206 0.6307038105 0 2.5169318059 2.7676218123 0.3917606626 0 0.4580937743 3.5172689348 -0.1462332246 0 -0.8260086829 -0.4019483348 0.309425191 0 1.2310601321 -1.3364607623 0.9703525773 0 -1.450688546 1.6648105463 -0.1841258622 0 0.8706813981 1.2721741622 0.3452610748 0 2.7666216118 -3.0095951673 -0.0656860754 0 2.1581270406 -2.4371158499 1.220201336 0 -2.2139237991 -0.4343685299 0.0343004297 0 3.605052661 -1.99694314 -0.8519866286 0 -2.5943083168 0.8804031655 -0.2735425302 0 -0.3769758691 0.9092333277 0.1649854404 0 -0.0497780593 -1.5790236304 0.6470782751 0 -3.1506450473 -1.4629568713 0.0317219818 0 -3.9023128333 1.2171483394 -0.5909586034 0 4.1927715785 -2.586590296 -2.1369081914 0 -4.4681318791 -1.1267649263 -0.2873088549 0 -4.8413590783 0.1860544769 -0.5937713775 0 1.1996413264 2.5886762973 0.168185744 0 2.9964270028 4.1132630122 0.2401950956 0 1.9548267504 -3.393342819 -0.6933079857 0 3.3880919929 -3.8720238112 0.204886286 0 2.9445421058 -2.0504745579 1.8744641415 0 1.621033674 -3.2166743255 1.7626460226 0 2.9875383678 -1.1264526515 -1.0993669745 0 4.4157274471 -1.625216 -0.2125232001 0 1.5662105272 -0.3765808263 0.8675435939 0 -2.8583137411 -2.4740681282 0.2649625686 0 -4.1770098125 2.2382182349 -0.8253175282 0 4.7866794376 -1.8471309344 -2.6810314083 0 4.8412503596 -3.4412474613 -1.9190171189 0 3.3999559934 -2.9359238717 -2.8058740805 0 -5.2177871895 -1.9089642012 -0.2973669817 0 -5.8735904147 0.4078475367 -0.8370108489 0 4.0617170041 4.0654208865 0.4571518126 0 2.8285473825 4.4703738546 -0.7776428876 0 2.4928015866 4.7833997922 0.9394586486 0 -1.3246122061 2.6600769762 -0.3392143544 Gaussian 16 15-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 CONF47 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 1687.7941704261 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 -0.0362016467 0.000000 6.266796 0.000000 6.322152 2.256152 0.000000 2.301153 4.607408 4.149314 0.000000 2.283096 4.339554 5.040132 2.354075 0.000000 4.492122 4.158106 2.660167 2.214793 4.187150 0.000000 4.212983 2.224560 2.335004 2.383847 2.706582 2.413125 0.000000 3.446791 5.800676 6.923564 4.455056 2.496138 6.296809 4.700746 0.000000 2.821913 5.282457 6.341290 3.725116 1.460589 5.641054 4.022669 1.533462 0.000000 2.824584 5.723768 4.773647 1.415293 3.682102 2.244280 3.538894 5.607818 4.952998 0.000000 4.501444 5.043014 6.388112 4.850484 3.064800 6.278136 4.426886 1.531894 2.565406 6.089962 0.000000 4.174008 5.488989 4.035645 2.260788 4.592952 1.389661 3.541547 6.626829 5.985219 1.402884 6.858994 0.000000 3.614303 3.446699 2.756093 1.393446 2.877071 1.358541 1.311821 5.029178 4.328774 2.279632 5.033552 2.260465 0.000000 1.216969 5.054356 5.182613 1.449845 1.343090 3.629864 3.011257 3.238314 2.437137 2.523739 3.972359 3.656632 2.555562 0.000000 2.891322 7.081585 6.152830 2.570368 4.482897 3.566423 4.873429 6.116831 5.526711 1.391204 6.834145 2.427763 3.652162 3.163465 0.000000 5.248821 6.676557 4.949897 3.591074 5.942233 2.525149 4.864258 7.913025 7.304990 2.443177 8.170622 1.387453 3.618600 4.918672 2.852315 0.000000 5.527983 6.153876 7.427496 5.995445 4.470976 7.330512 5.664584 2.550058 3.928397 7.098729 1.531052 7.845803 6.196942 5.173490 7.738945 9.076827 0.000000 4.271482 8.026114 6.771606 3.761185 5.840075 4.111995 5.887103 7.479026 6.920760 2.379979 8.139556 2.745929 4.592104 4.538664 1.396631 2.430285 8.975709 0.000000 5.263693 7.860039 6.275467 4.157469 6.452814 3.721717 5.889724 8.268762 7.691835 2.771789 8.727773 2.373585 4.585784 5.254946 2.443153 1.394622 9.575194 1.398825 0.000000 5.573246 1.348058 1.229242 3.614836 4.006390 2.828763 1.368484 5.818141 5.223411 4.561705 5.277752 4.184182 2.303532 4.377226 5.946372 5.337352 6.407470 6.792322 6.545751 0.000000 7.682459 1.436537 2.635844 5.916328 5.774871 5.094291 3.549876 7.133126 6.676123 6.918894 6.236819 6.478552 4.653097 6.468929 8.302059 7.528008 7.209015 9.135414 8.806211 2.357539 0.000000 2.960366 6.280989 7.091971 4.205587 2.742694 6.118964 4.901127 1.095528 2.148771 5.163664 2.167569 6.255856 4.968514 3.017752 5.506169 7.454743 2.782666 6.823240 7.681805 6.090733 7.635803 0.000000 4.179643 6.699159 7.956747 5.459945 3.415817 7.363536 5.728860 1.096913 2.145376 6.574888 2.163326 7.655297 6.085865 4.156000 6.970557 8.926536 2.789955 8.336603 9.210305 6.821386 7.994964 1.757879 0.000000 3.799298 5.059181 6.423816 4.402731 2.064765 6.112216 4.204682 2.171578 1.093618 5.710322 2.805829 6.624412 4.765991 3.270274 6.394700 7.977161 4.235163 7.776518 8.468442 5.241926 6.376926 3.062072 2.510432 0.000000 2.545283 6.204334 7.095227 4.002818 2.077261 6.087224 4.766736 2.167499 1.091067 5.043342 3.501482 6.221030 4.854655 2.591911 5.370339 7.463618 4.713530 6.756328 7.674229 6.035062 7.611672 2.484822 2.445116 1.767541 0.000000 4.264126 4.196278 5.373147 4.129497 2.722693 5.322281 3.510191 2.159520 2.790369 5.368369 1.095570 5.988862 4.130685 3.532730 6.250591 7.295272 2.158954 7.499764 7.954240 4.313403 5.408246 2.523919 3.065890 3.114376 3.798352 0.000000 5.184099 4.823651 6.489408 5.407829 3.409499 6.726063 4.612304 2.158151 2.794394 6.740276 1.097401 7.444626 5.434699 4.547723 7.572052 8.798411 2.162685 8.898146 9.440323 5.314606 5.928702 3.068136 2.505676 2.588580 3.774168 1.753562 0.000000 3.156899 3.319074 4.173456 2.456594 1.021893 3.791433 1.864117 3.040505 2.172680 3.871311 3.120775 4.493551 2.433697 2.026300 4.911979 5.879792 4.561764 6.189487 6.596131 3.068587 4.753713 3.418791 3.997060 2.390734 2.978312 2.539925 3.293233 0.000000 2.304042 7.508972 6.860303 2.902744 4.302872 4.394702 5.286415 5.660037 5.106714 2.151469 6.576498 3.407663 4.196875 2.972371 1.078056 3.930345 7.449795 2.170655 3.427265 6.489048 8.813146 4.992962 6.401209 6.036809 4.781116 6.152353 7.338952 4.933454 0.000000 6.248960 6.824251 4.856059 4.414446 6.726811 2.858802 5.270928 8.736739 8.134916 3.425693 8.859898 2.157096 4.145740 5.811482 3.935307 1.083036 9.749476 3.420134 2.169412 5.478891 7.490615 8.326543 9.778913 8.740607 8.370825 7.920029 9.441227 6.533570 5.013314 0.000000 6.369487 5.990805 7.344293 6.521783 5.122091 7.581097 5.850090 3.503140 4.740990 7.640509 2.182680 8.228878 6.508509 5.877033 8.396889 9.447582 1.093433 9.586468 10.059305 6.376619 6.874945 3.789618 3.792724 4.918064 5.625232 2.501589 2.506070 5.012616 8.216925 10.024045 0.000000 6.051145 7.020841 8.412834 6.805962 5.080557 8.286747 6.565723 2.815181 4.249956 7.914054 2.180081 8.756243 7.106310 5.828798 8.461052 9.995713 1.094733 9.730565 10.424324 7.346953 8.070700 3.136256 2.609253 4.463435 4.896414 3.076743 2.528075 5.280434 8.061544 10.713614 1.767725 0.000000 5.274066 6.598108 7.574427 5.829657 4.639211 7.181161 5.833950 2.813391 4.242668 6.770526 2.177481 7.543756 6.154385 5.066036 7.289167 8.687749 1.094580 8.457129 9.086222 6.648881 7.689760 2.600109 3.152951 4.785080 4.910678 2.521198 3.078184 4.838063 6.986364 9.386414 1.767500 1.766125 0.000000 4.778899 9.064835 7.853819 4.682629 6.597159 5.193816 6.899425 8.063241 7.548912 3.362682 8.840693 3.829331 5.620450 5.263949 2.140163 3.404299 9.612581 1.083476 2.149106 7.850408 10.199486 7.335294 8.841211 8.447514 7.261076 8.281479 9.638066 7.051797 2.490516 4.308256 10.284699 10.303489 9.033978 0.000000 6.286118 8.802231 7.087729 5.239100 7.535598 4.644166 6.901451 9.323471 8.765525 3.855084 9.778953 3.360729 5.609648 6.329847 3.415997 2.145098 10.582440 2.152329 1.083448 7.469742 9.673039 8.703667 10.255809 9.547508 8.721512 8.996806 10.506826 7.672775 4.314125 2.495752 11.051095 11.436524 10.052656 2.467572 0.000000 8.187249 2.018643 3.694678 6.623373 6.120157 6.046551 4.242341 7.211552 6.818276 7.733730 6.218894 7.414912 5.454253 6.985715 9.097369 8.522732 7.141119 10.013558 9.768249 3.233536 1.088210 7.835541 7.969971 6.376600 7.790389 5.525591 5.740831 5.111492 9.523060 8.535808 6.732907 7.912264 7.752683 11.062178 10.665975 0.000000 8.040257 2.089013 2.631756 6.186843 6.271107 5.151243 3.914414 7.514030 7.221791 7.081120 6.514190 6.522988 4.883201 6.849073 8.462283 7.478155 7.315016 9.209230 8.787301 2.662464 1.091653 7.912556 8.418673 7.040496 8.185467 5.608320 6.324138 5.271916 9.036188 7.352729 6.882444 8.243025 7.700226 10.279597 9.603897 1.791483 0.000000 8.070990 2.088999 2.630941 6.188641 6.248651 5.151617 3.913189 7.862319 7.233718 7.085032 7.100664 6.525599 4.883093 6.857888 8.466962 7.480496 8.165212 9.213555 8.790693 2.661567 1.091646 8.355505 8.732554 6.912318 8.089425 6.271198 6.789334 5.243009 9.042136 7.353827 7.895173 9.018366 8.627769 10.284486 9.607175 1.791538 1.777399 0.000000 5.465475 3.911950 1.987476 3.169438 4.921254 1.015137 2.685907 6.997013 6.367309 3.241293 6.800909 2.187163 2.053700 4.535190 4.524533 2.964786 7.823090 4.921847 4.307330 2.575735 4.595524 6.893765 8.073040 6.731667 6.901511 5.788807 7.164586 4.362844 5.392283 2.924112 7.946503 8.817018 7.727948 6.002891 5.100347 5.623320 4.551717 4.551500 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317668 0.2312635 0.1486881 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 -989.399116023838 -989.399116023793 0.000000000045 -989.399116024 2 9.853593780386e+02 -5.683052182468e+03 2.020535719626e+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 0.13913 77 78 0.67559 -989.231169376 2 Singlet-A 4.9431 250.82 0.0283 0.000 76 78 -0.41734 77 78 0.11366 77 79 0.53530 3 Singlet-A 5.1016 243.03 0.0139 0.000 74 78 0.60051 74 80 0.13677 75 78 -0.19699 76 78 -0.18545 77 79 -0.13742 4 Singlet-A 5.1834 239.20 0.0935 0.000 74 78 0.28217 75 78 0.12243 76 78 0.46546 76 80 0.14875 77 79 0.28831 77 80 0.25675 5 Singlet-A 5.4477 227.59 0.0390 0.000 74 78 0.13042 75 78 0.60443 77 80 -0.29457 6 Singlet-A 5.5293 224.23 0.0001 0.000 77 81 0.68343 77 84 -0.11068 7 Singlet-A 5.5992 221.43 0.2668 0.000 75 78 0.18421 76 78 -0.16245 76 79 -0.41039 77 79 -0.24982 77 80 0.41816 8 Singlet-A 5.7006 217.49 0.0003 0.000 73 78 0.61969 73 79 0.25386 75 79 0.11161 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66580 77 83 0.10912 77 84 -0.17301 10 Singlet-A 5.9914 206.94 0.1719 0.000 72 78 -0.10185 73 78 -0.16392 75 78 0.13284 75 79 0.34739 76 78 -0.11527 76 79 0.45879 77 80 0.26479 PT13751.500S Tue Mar 15 22:07:21 2022 -19.16884 -19.11179 -19.10164 -14.39814 -14.38444 -14.33805 -14.31470 -10.32657 -10.31934 -10.31927 -10.23820 -10.23648 -10.22655 -10.20862 -10.19645 -10.18965 -10.18918 -10.18574 -10.16801 -10.16642 -10.15868 -1.11782 -1.08517 -1.05254 -1.02255 -0.95021 -0.93443 -0.92425 -0.86640 -0.79924 -0.77124 -0.76751 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60527 -0.59775 -0.57493 -0.55919 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48262 -0.47078 -0.46339 -0.45988 -0.45459 -0.44994 -0.43875 -0.43593 -0.42597 -0.42287 -0.41460 -0.39253 -0.38826 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34121 -0.33643 -0.33223 -0.32971 -0.31243 -0.30821 -0.29116 -0.27990 -0.26965 -0.25628 -0.23411 -0.04704 -0.02467 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03752 0.04112 0.04479 0.04609 0.04938 0.05299 0.05806 0.06184 0.06473 0.06881 0.07197 0.07571 0.07786 0.08041 0.08315 0.08935 0.09533 0.09800 0.10240 0.11018 0.11289 0.11392 0.11652 0.12517 0.12715 0.12990 0.13427 0.13664 0.13895 0.14318 0.14349 0.14989 0.15071 0.15591 0.15775 0.16036 0.16375 0.16820 0.16847 0.17194 0.17410 0.17781 0.17945 0.18595 0.18821 0.19126 0.19337 0.19630 0.19689 0.19952 0.20305 0.20439 0.20824 0.21105 0.21232 0.21671 0.22193 0.22345 0.22705 0.22992 0.23252 0.23345 0.24187 0.24348 0.24802 0.25074 0.25419 0.25687 0.25845 0.26232 0.26482 0.26569 0.26770 0.27710 0.27985 0.28388 0.28819 0.29140 0.29253 0.29839 0.30096 0.30474 0.30927 0.31284 0.31347 0.31905 0.32263 0.32679 0.32934 0.33297 0.33994 0.34209 0.34722 0.35138 0.35677 0.35830 0.36331 0.37393 0.38574 0.39743 0.39986 0.40371 0.41131 0.41938 0.42610 0.42713 0.43463 0.44040 0.44530 0.44931 0.45605 0.46429 0.46938 0.47855 0.48916 0.49712 0.50584 0.51506 0.51819 0.51878 0.52926 0.53163 0.53650 0.53724 0.54576 0.55531 0.56340 0.56841 0.57239 0.57294 0.57767 0.58664 0.59108 0.60079 0.60458 0.60957 0.61509 0.63186 0.63290 0.64150 0.64189 0.64807 0.65437 0.65989 0.66427 0.66744 0.67905 0.68649 0.69075 0.69654 0.69959 0.70277 0.70837 0.71081 0.71777 0.72478 0.72789 0.73685 0.73991 0.74692 0.75128 0.75271 0.76266 0.76731 0.77254 0.77614 0.79195 0.79598 0.81404 0.82489 0.83256 0.84219 0.85648 0.85859 0.86659 0.88386 0.88980 0.89951 0.90385 0.91925 0.91994 0.92774 0.93401 0.95106 0.95624 0.96801 0.97651 0.98538 0.99021 0.99831 0.99971 1.00722 1.01507 1.01591 1.02517 1.03455 1.05295 1.06085 1.06886 1.07491 1.07819 1.08427 1.09094 1.10637 1.11696 1.12391 1.12422 1.13869 1.14537 1.15400 1.16234 1.16741 1.17490 1.18368 1.20691 1.21801 1.23084 1.25510 1.25742 1.27997 1.28632 1.29431 1.30530 1.31472 1.33349 1.34885 1.36756 1.37082 1.37580 1.38696 1.40242 1.41691 1.42626 1.43415 1.45103 1.46561 1.46687 1.49281 1.50475 1.50802 1.52053 1.52981 1.53697 1.54355 1.54778 1.54832 1.55601 1.55957 1.56712 1.56870 1.57222 1.58517 1.58765 1.60448 1.61308 1.62290 1.62640 1.63572 1.64919 1.65359 1.66189 1.67040 1.67909 1.68302 1.69302 1.70175 1.70559 1.71301 1.72418 1.73267 1.73759 1.73966 1.74804 1.75966 1.76711 1.78351 1.79759 1.80601 1.81770 1.83220 1.84281 1.86125 1.86831 1.87101 1.87443 1.88567 1.89180 1.89396 1.89760 1.91485 1.91729 1.93526 1.94513 1.95115 1.97897 1.98539 2.00580 2.01300 2.02621 2.03890 2.05410 2.06850 2.08825 2.09985 2.10496 2.10804 2.12259 2.12701 2.14995 2.17229 2.18005 2.19349 2.19955 2.20333 2.21779 2.22731 2.23865 2.26927 2.27641 2.30938 2.31832 2.32661 2.33951 2.36047 2.38766 2.39389 2.40454 2.41846 2.42245 2.43218 2.44168 2.46082 2.46903 2.48271 2.49354 2.51474 2.52071 2.52838 2.53235 2.53712 2.54278 2.54465 2.56067 2.58070 2.59041 2.60664 2.61114 2.62176 2.63181 2.63886 2.65779 2.67049 2.67489 2.69191 2.70329 2.71288 2.71753 2.72176 2.72692 2.73413 2.74139 2.75939 2.76298 2.77425 2.78736 2.79280 2.80814 2.81101 2.81457 2.82078 2.82679 2.84506 2.85400 2.85807 2.86517 2.87373 2.88514 2.89164 2.90992 2.91691 2.92745 2.93431 2.95081 2.95725 2.98443 2.99879 3.00370 3.00633 3.03454 3.04289 3.04810 3.06279 3.07167 3.11627 3.14165 3.20251 3.21804 3.24782 3.26064 3.31237 3.32134 3.35802 3.36137 3.36870 3.40498 3.41856 3.43974 3.46518 3.49457 3.52717 3.54630 3.56760 3.61413 3.63640 3.64379 3.67165 3.71366 3.75418 3.76977 3.78530 3.81160 3.82332 3.82430 3.84651 3.85961 3.87426 3.89367 3.89517 3.92339 3.94416 3.96473 3.97027 4.03014 4.04079 4.06419 4.09626 4.12094 4.12895 4.21360 4.21813 4.34870 4.46835 4.70385 4.78092 4.83629 4.89452 4.95115 4.98186 5.04532 5.08877 5.09313 5.17481 5.27523 5.33739 5.34762 5.44525 5.71357 5.83299 5.89761 23.61637 23.82335 23.85730 23.87474 23.88667 23.90732 23.91205 23.92898 23.94565 23.96223 23.97652 24.05759 24.09271 24.18108 35.52120 35.64043 35.69784 35.72888 49.92571 50.01187 50.06044 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 -0.335094 -0.082789 -0.320840 -0.194731 -0.237828 -0.289309 -0.587726 -0.042941 -0.268536 1.075688 -0.152059 0.380841 0.361130 -0.023431 -0.546828 -0.673845 -0.580955 -0.442550 -0.187277 0.108223 -0.083870 0.160242 0.133535 0.152115 0.178514 0.155536 0.134068 0.402877 0.170914 0.120635 0.137783 0.132241 0.135660 0.132363 0.131158 0.156242 0.157065 0.156515 0.377264 -0.00000 -0.0032 1.6294 0.3603 1.6688 -107.9624 -125.7204 -126.7861 -0.7612 4.1816 -0.1918 12.1939 -5.5641 -6.6298 -0.7612 4.1816 -0.1918 25.6485 65.0511 -10.3189 -33.2155 12.1675 6.1357 -16.2773 11.5803 -4.0833 -2.8223 -5403.7717 -3557.6698 -599.5486 -65.8796 138.5599 -219.3178 -28.9663 3.0933 18.4718 -1379.9857 -1105.9503 -707.0533 41.7034 26.2196 4.1042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 15-Mar-2022 0 Electronic spectrum benomyl CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.218e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5918090851 -2.6684949206 0.6307038105 0 2.5169318059 2.7676218123 0.3917606626 0 0.4580937743 3.5172689348 -0.1462332246 0 -0.8260086829 -0.4019483348 0.309425191 0 1.2310601321 -1.3364607623 0.9703525773 0 -1.450688546 1.6648105463 -0.1841258622 0 0.8706813981 1.2721741622 0.3452610748 0 2.7666216118 -3.0095951673 -0.0656860754 0 2.1581270406 -2.4371158499 1.220201336 0 -2.2139237991 -0.4343685299 0.0343004297 0 3.605052661 -1.99694314 -0.8519866286 0 -2.5943083168 0.8804031655 -0.2735425302 0 -0.3769758691 0.9092333277 0.1649854404 0 -0.0497780593 -1.5790236304 0.6470782751 0 -3.1506450473 -1.4629568713 0.0317219818 0 -3.9023128333 1.2171483394 -0.5909586034 0 4.1927715785 -2.586590296 -2.1369081914 0 -4.4681318791 -1.1267649263 -0.2873088549 0 -4.8413590783 0.1860544769 -0.5937713775 0 1.1996413264 2.5886762973 0.168185744 0 2.9964270028 4.1132630122 0.2401950956 0 1.9548267504 -3.393342819 -0.6933079857 0 3.3880919929 -3.8720238112 0.204886286 0 2.9445421058 -2.0504745579 1.8744641415 0 1.621033674 -3.2166743255 1.7626460226 0 2.9875383678 -1.1264526515 -1.0993669745 0 4.4157274471 -1.625216 -0.2125232001 0 1.5662105272 -0.3765808263 0.8675435939 0 -2.8583137411 -2.4740681282 0.2649625686 0 -4.1770098125 2.2382182349 -0.8253175282 0 4.7866794376 -1.8471309344 -2.6810314083 0 4.8412503596 -3.4412474613 -1.9190171189 0 3.3999559934 -2.9359238717 -2.8058740805 0 -5.2177871895 -1.9089642012 -0.2973669817 0 -5.8735904147 0.4078475367 -0.8370108489 0 4.0617170041 4.0654208865 0.4571518126 0 2.8285473825 4.4703738546 -0.7776428876 0 2.4928015866 4.7833997922 0.9394586486 0 -1.3246122061 2.6600769762 -0.3392143544 Gaussian 16 15-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 CONF47 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 1687.7941704261 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 -0.0362016467 0.000000 6.266796 0.000000 6.322152 2.256152 0.000000 2.301153 4.607408 4.149314 0.000000 2.283096 4.339554 5.040132 2.354075 0.000000 4.492122 4.158106 2.660167 2.214793 4.187150 0.000000 4.212983 2.224560 2.335004 2.383847 2.706582 2.413125 0.000000 3.446791 5.800676 6.923564 4.455056 2.496138 6.296809 4.700746 0.000000 2.821913 5.282457 6.341290 3.725116 1.460589 5.641054 4.022669 1.533462 0.000000 2.824584 5.723768 4.773647 1.415293 3.682102 2.244280 3.538894 5.607818 4.952998 0.000000 4.501444 5.043014 6.388112 4.850484 3.064800 6.278136 4.426886 1.531894 2.565406 6.089962 0.000000 4.174008 5.488989 4.035645 2.260788 4.592952 1.389661 3.541547 6.626829 5.985219 1.402884 6.858994 0.000000 3.614303 3.446699 2.756093 1.393446 2.877071 1.358541 1.311821 5.029178 4.328774 2.279632 5.033552 2.260465 0.000000 1.216969 5.054356 5.182613 1.449845 1.343090 3.629864 3.011257 3.238314 2.437137 2.523739 3.972359 3.656632 2.555562 0.000000 2.891322 7.081585 6.152830 2.570368 4.482897 3.566423 4.873429 6.116831 5.526711 1.391204 6.834145 2.427763 3.652162 3.163465 0.000000 5.248821 6.676557 4.949897 3.591074 5.942233 2.525149 4.864258 7.913025 7.304990 2.443177 8.170622 1.387453 3.618600 4.918672 2.852315 0.000000 5.527983 6.153876 7.427496 5.995445 4.470976 7.330512 5.664584 2.550058 3.928397 7.098729 1.531052 7.845803 6.196942 5.173490 7.738945 9.076827 0.000000 4.271482 8.026114 6.771606 3.761185 5.840075 4.111995 5.887103 7.479026 6.920760 2.379979 8.139556 2.745929 4.592104 4.538664 1.396631 2.430285 8.975709 0.000000 5.263693 7.860039 6.275467 4.157469 6.452814 3.721717 5.889724 8.268762 7.691835 2.771789 8.727773 2.373585 4.585784 5.254946 2.443153 1.394622 9.575194 1.398825 0.000000 5.573246 1.348058 1.229242 3.614836 4.006390 2.828763 1.368484 5.818141 5.223411 4.561705 5.277752 4.184182 2.303532 4.377226 5.946372 5.337352 6.407470 6.792322 6.545751 0.000000 7.682459 1.436537 2.635844 5.916328 5.774871 5.094291 3.549876 7.133126 6.676123 6.918894 6.236819 6.478552 4.653097 6.468929 8.302059 7.528008 7.209015 9.135414 8.806211 2.357539 0.000000 2.960366 6.280989 7.091971 4.205587 2.742694 6.118964 4.901127 1.095528 2.148771 5.163664 2.167569 6.255856 4.968514 3.017752 5.506169 7.454743 2.782666 6.823240 7.681805 6.090733 7.635803 0.000000 4.179643 6.699159 7.956747 5.459945 3.415817 7.363536 5.728860 1.096913 2.145376 6.574888 2.163326 7.655297 6.085865 4.156000 6.970557 8.926536 2.789955 8.336603 9.210305 6.821386 7.994964 1.757879 0.000000 3.799298 5.059181 6.423816 4.402731 2.064765 6.112216 4.204682 2.171578 1.093618 5.710322 2.805829 6.624412 4.765991 3.270274 6.394700 7.977161 4.235163 7.776518 8.468442 5.241926 6.376926 3.062072 2.510432 0.000000 2.545283 6.204334 7.095227 4.002818 2.077261 6.087224 4.766736 2.167499 1.091067 5.043342 3.501482 6.221030 4.854655 2.591911 5.370339 7.463618 4.713530 6.756328 7.674229 6.035062 7.611672 2.484822 2.445116 1.767541 0.000000 4.264126 4.196278 5.373147 4.129497 2.722693 5.322281 3.510191 2.159520 2.790369 5.368369 1.095570 5.988862 4.130685 3.532730 6.250591 7.295272 2.158954 7.499764 7.954240 4.313403 5.408246 2.523919 3.065890 3.114376 3.798352 0.000000 5.184099 4.823651 6.489408 5.407829 3.409499 6.726063 4.612304 2.158151 2.794394 6.740276 1.097401 7.444626 5.434699 4.547723 7.572052 8.798411 2.162685 8.898146 9.440323 5.314606 5.928702 3.068136 2.505676 2.588580 3.774168 1.753562 0.000000 3.156899 3.319074 4.173456 2.456594 1.021893 3.791433 1.864117 3.040505 2.172680 3.871311 3.120775 4.493551 2.433697 2.026300 4.911979 5.879792 4.561764 6.189487 6.596131 3.068587 4.753713 3.418791 3.997060 2.390734 2.978312 2.539925 3.293233 0.000000 2.304042 7.508972 6.860303 2.902744 4.302872 4.394702 5.286415 5.660037 5.106714 2.151469 6.576498 3.407663 4.196875 2.972371 1.078056 3.930345 7.449795 2.170655 3.427265 6.489048 8.813146 4.992962 6.401209 6.036809 4.781116 6.152353 7.338952 4.933454 0.000000 6.248960 6.824251 4.856059 4.414446 6.726811 2.858802 5.270928 8.736739 8.134916 3.425693 8.859898 2.157096 4.145740 5.811482 3.935307 1.083036 9.749476 3.420134 2.169412 5.478891 7.490615 8.326543 9.778913 8.740607 8.370825 7.920029 9.441227 6.533570 5.013314 0.000000 6.369487 5.990805 7.344293 6.521783 5.122091 7.581097 5.850090 3.503140 4.740990 7.640509 2.182680 8.228878 6.508509 5.877033 8.396889 9.447582 1.093433 9.586468 10.059305 6.376619 6.874945 3.789618 3.792724 4.918064 5.625232 2.501589 2.506070 5.012616 8.216925 10.024045 0.000000 6.051145 7.020841 8.412834 6.805962 5.080557 8.286747 6.565723 2.815181 4.249956 7.914054 2.180081 8.756243 7.106310 5.828798 8.461052 9.995713 1.094733 9.730565 10.424324 7.346953 8.070700 3.136256 2.609253 4.463435 4.896414 3.076743 2.528075 5.280434 8.061544 10.713614 1.767725 0.000000 5.274066 6.598108 7.574427 5.829657 4.639211 7.181161 5.833950 2.813391 4.242668 6.770526 2.177481 7.543756 6.154385 5.066036 7.289167 8.687749 1.094580 8.457129 9.086222 6.648881 7.689760 2.600109 3.152951 4.785080 4.910678 2.521198 3.078184 4.838063 6.986364 9.386414 1.767500 1.766125 0.000000 4.778899 9.064835 7.853819 4.682629 6.597159 5.193816 6.899425 8.063241 7.548912 3.362682 8.840693 3.829331 5.620450 5.263949 2.140163 3.404299 9.612581 1.083476 2.149106 7.850408 10.199486 7.335294 8.841211 8.447514 7.261076 8.281479 9.638066 7.051797 2.490516 4.308256 10.284699 10.303489 9.033978 0.000000 6.286118 8.802231 7.087729 5.239100 7.535598 4.644166 6.901451 9.323471 8.765525 3.855084 9.778953 3.360729 5.609648 6.329847 3.415997 2.145098 10.582440 2.152329 1.083448 7.469742 9.673039 8.703667 10.255809 9.547508 8.721512 8.996806 10.506826 7.672775 4.314125 2.495752 11.051095 11.436524 10.052656 2.467572 0.000000 8.187249 2.018643 3.694678 6.623373 6.120157 6.046551 4.242341 7.211552 6.818276 7.733730 6.218894 7.414912 5.454253 6.985715 9.097369 8.522732 7.141119 10.013558 9.768249 3.233536 1.088210 7.835541 7.969971 6.376600 7.790389 5.525591 5.740831 5.111492 9.523060 8.535808 6.732907 7.912264 7.752683 11.062178 10.665975 0.000000 8.040257 2.089013 2.631756 6.186843 6.271107 5.151243 3.914414 7.514030 7.221791 7.081120 6.514190 6.522988 4.883201 6.849073 8.462283 7.478155 7.315016 9.209230 8.787301 2.662464 1.091653 7.912556 8.418673 7.040496 8.185467 5.608320 6.324138 5.271916 9.036188 7.352729 6.882444 8.243025 7.700226 10.279597 9.603897 1.791483 0.000000 8.070990 2.088999 2.630941 6.188641 6.248651 5.151617 3.913189 7.862319 7.233718 7.085032 7.100664 6.525599 4.883093 6.857888 8.466962 7.480496 8.165212 9.213555 8.790693 2.661567 1.091646 8.355505 8.732554 6.912318 8.089425 6.271198 6.789334 5.243009 9.042136 7.353827 7.895173 9.018366 8.627769 10.284486 9.607175 1.791538 1.777399 0.000000 5.465475 3.911950 1.987476 3.169438 4.921254 1.015137 2.685907 6.997013 6.367309 3.241293 6.800909 2.187163 2.053700 4.535190 4.524533 2.964786 7.823090 4.921847 4.307330 2.575735 4.595524 6.893765 8.073040 6.731667 6.901511 5.788807 7.164586 4.362844 5.392283 2.924112 7.946503 8.817018 7.727948 6.002891 5.100347 5.623320 4.551717 4.551500 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317668 0.2312635 0.1486881 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 -989.404301076548 -989.468703698662 -0.064402622114 -989.468639432533 0.000064266128 -989.469014946349 -0.000375513815 -989.469067965209 -0.000053018861 -989.469075276658 -0.000007311449 -989.469075787473 -0.000000510815 -989.469075835028 -0.000000047555 -989.469075842560 -0.000000007532 -989.469075843076 -0.000000000516 -989.469075843290 -0.000000000214 -989.469075843 11 9.850553967024e+02 -5.683141726145e+03 2.020859284820e+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. PT10864.800S Tue Mar 15 22:30:00 2022 -19.16862 -19.10947 -19.10056 -14.39628 -14.38200 -14.33716 -14.31259 -10.32265 -10.31627 -10.31619 -10.23578 -10.23408 -10.22419 -10.20738 -10.19445 -10.18778 -10.18730 -10.18384 -10.16725 -10.16592 -10.15788 -1.11374 -1.08138 -1.04859 -1.01833 -0.94751 -0.93097 -0.92169 -0.86382 -0.79855 -0.76888 -0.76502 -0.73906 -0.72883 -0.69495 -0.65733 -0.64731 -0.63250 -0.60412 -0.59539 -0.57419 -0.55699 -0.54759 -0.54624 -0.52470 -0.50945 -0.49190 -0.48544 -0.48111 -0.46863 -0.46205 -0.45819 -0.45315 -0.44934 -0.43716 -0.43486 -0.42543 -0.42196 -0.41356 -0.39198 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34075 -0.33581 -0.33217 -0.32914 -0.31198 -0.30752 -0.29032 -0.27852 -0.26964 -0.25581 -0.23333 -0.04591 -0.02499 -0.00781 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03570 0.03669 0.04094 0.04350 0.04470 0.04781 0.05142 0.05686 0.06069 0.06349 0.06758 0.06989 0.07455 0.07613 0.07919 0.08205 0.08775 0.09353 0.09572 0.10019 0.10760 0.11018 0.11164 0.11512 0.12262 0.12570 0.12804 0.13143 0.13374 0.13535 0.14004 0.14136 0.14688 0.14808 0.15267 0.15440 0.15717 0.15924 0.16489 0.16551 0.16802 0.17125 0.17423 0.17530 0.18043 0.18545 0.18660 0.18854 0.19123 0.19214 0.19394 0.19928 0.20022 0.20201 0.20477 0.20637 0.21110 0.21561 0.21741 0.21962 0.22415 0.22593 0.22897 0.23622 0.23792 0.24189 0.24305 0.24570 0.24798 0.25233 0.25444 0.25551 0.25973 0.26123 0.26636 0.27228 0.27605 0.27799 0.28180 0.28286 0.28446 0.29253 0.29324 0.29858 0.30087 0.30251 0.30660 0.30720 0.31199 0.31445 0.31945 0.32204 0.32914 0.33112 0.33509 0.33720 0.34068 0.34347 0.34567 0.34990 0.35448 0.35612 0.36127 0.36638 0.37200 0.37499 0.38121 0.38470 0.38954 0.39490 0.39808 0.40509 0.40858 0.41158 0.41627 0.41947 0.41984 0.42257 0.42514 0.43188 0.43541 0.44044 0.44416 0.44795 0.45053 0.45405 0.46268 0.46626 0.46923 0.47492 0.47533 0.48389 0.49200 0.49905 0.50226 0.50550 0.50928 0.51298 0.51695 0.52152 0.52428 0.52519 0.53232 0.53401 0.53757 0.54337 0.54600 0.55538 0.55976 0.56433 0.56562 0.57011 0.57327 0.57959 0.58395 0.58609 0.58856 0.59247 0.59845 0.60191 0.60376 0.61008 0.61501 0.61530 0.61941 0.62160 0.62574 0.62955 0.63171 0.63648 0.63654 0.64320 0.64678 0.65162 0.65538 0.65972 0.66335 0.66955 0.67670 0.67762 0.68298 0.68737 0.68981 0.69700 0.69962 0.70239 0.71004 0.71135 0.71555 0.71952 0.72457 0.72861 0.73022 0.73633 0.73939 0.74343 0.74566 0.75260 0.75342 0.76027 0.76662 0.77131 0.78063 0.78656 0.78959 0.79389 0.80441 0.80808 0.81159 0.81784 0.82087 0.83289 0.83620 0.84425 0.85058 0.85378 0.85428 0.85957 0.86748 0.87044 0.87540 0.87970 0.88598 0.89633 0.90053 0.90654 0.91786 0.92144 0.92254 0.92914 0.94303 0.95015 0.95793 0.96764 0.97098 0.98001 0.98495 0.99059 0.99327 1.00146 1.00409 1.00982 1.01214 1.02207 1.02314 1.02969 1.03063 1.04253 1.04380 1.04975 1.05540 1.06553 1.07058 1.07394 1.07960 1.08303 1.08733 1.09274 1.10012 1.10246 1.10361 1.10622 1.11153 1.12215 1.12862 1.13102 1.13551 1.14336 1.14816 1.15163 1.15412 1.15783 1.16420 1.17319 1.17484 1.18043 1.18290 1.18468 1.19352 1.20050 1.20273 1.21039 1.21648 1.21882 1.22391 1.22689 1.22912 1.23031 1.23667 1.24160 1.24356 1.25297 1.25913 1.26249 1.27138 1.27180 1.27431 1.27758 1.28391 1.29058 1.29517 1.29681 1.30619 1.31024 1.32014 1.32768 1.33207 1.33612 1.34622 1.34786 1.35125 1.35354 1.35589 1.36321 1.36982 1.37188 1.37431 1.38187 1.38550 1.39139 1.39770 1.40148 1.40494 1.41069 1.41953 1.42716 1.43357 1.43604 1.44137 1.44440 1.45334 1.46313 1.46411 1.47096 1.47367 1.47800 1.48567 1.48997 1.49298 1.49497 1.50530 1.50848 1.52160 1.52664 1.53374 1.53499 1.54689 1.55674 1.56469 1.57343 1.57703 1.59127 1.59351 1.60073 1.61548 1.61935 1.63228 1.63739 1.65105 1.65724 1.66809 1.67686 1.68099 1.69233 1.69909 1.71391 1.71862 1.72700 1.74890 1.76233 1.76741 1.77321 1.78111 1.78790 1.79494 1.80034 1.81693 1.82353 1.83449 1.84683 1.86384 1.87171 1.87920 1.88021 1.89663 1.90365 1.90724 1.91636 1.93240 1.93909 1.94990 1.95424 1.95890 1.96383 1.97831 1.98104 1.98379 1.99335 2.00655 2.01069 2.01302 2.01684 2.02594 2.03014 2.04391 2.04681 2.05236 2.05969 2.07158 2.08430 2.09833 2.10300 2.11010 2.12378 2.12908 2.13193 2.14500 2.16048 2.17953 2.19024 2.19220 2.20998 2.22009 2.23583 2.25736 2.27150 2.27421 2.30223 2.30633 2.32470 2.33145 2.34182 2.35278 2.36785 2.38080 2.39162 2.39705 2.41591 2.42276 2.42819 2.44039 2.46344 2.46838 2.47830 2.50488 2.52514 2.53831 2.54330 2.55984 2.57471 2.58902 2.59416 2.60340 2.61227 2.62137 2.64027 2.67485 2.69718 2.70229 2.71341 2.71565 2.72650 2.73648 2.74941 2.75332 2.76569 2.77268 2.78298 2.79227 2.80303 2.81214 2.82194 2.82573 2.83338 2.83649 2.84975 2.85534 2.86279 2.86835 2.87324 2.88036 2.89194 2.89535 2.89944 2.90375 2.90706 2.91222 2.91966 2.92265 2.93367 2.94101 2.94571 2.96019 2.96277 2.96854 2.97291 2.98342 2.99872 3.00947 3.01373 3.03254 3.04262 3.04696 3.04881 3.06039 3.07502 3.07933 3.08664 3.09137 3.10618 3.12602 3.13545 3.14745 3.15419 3.16689 3.17529 3.18250 3.19348 3.20493 3.20733 3.21297 3.22700 3.23798 3.23866 3.24722 3.25240 3.25445 3.26113 3.27170 3.27769 3.29208 3.29579 3.30993 3.31649 3.32464 3.33393 3.34100 3.34532 3.35105 3.35665 3.36884 3.37408 3.38559 3.39431 3.40662 3.41888 3.43590 3.44054 3.45322 3.46114 3.46685 3.47444 3.49958 3.50654 3.52055 3.52947 3.53308 3.54505 3.55943 3.56845 3.57585 3.58255 3.58881 3.59725 3.61296 3.61744 3.62613 3.62916 3.63106 3.65245 3.65456 3.66207 3.67515 3.68162 3.69023 3.69959 3.70813 3.71276 3.72589 3.73344 3.75386 3.76309 3.78329 3.78584 3.79281 3.80323 3.80920 3.82641 3.83428 3.85031 3.85371 3.86536 3.87225 3.88427 3.89054 3.89573 3.89829 3.90776 3.91437 3.92719 3.95688 3.97039 3.99378 4.00765 4.01851 4.03670 4.04046 4.04681 4.05742 4.08962 4.10486 4.11834 4.12144 4.12930 4.13802 4.14702 4.15307 4.16169 4.17065 4.19773 4.20703 4.21401 4.21948 4.22946 4.23702 4.24224 4.24823 4.27580 4.27888 4.28927 4.29394 4.29476 4.30722 4.31458 4.32030 4.32518 4.33233 4.33852 4.34636 4.35797 4.37189 4.37672 4.38037 4.38515 4.40276 4.41014 4.41241 4.42289 4.43392 4.44427 4.45396 4.46432 4.46638 4.47791 4.48015 4.48881 4.49671 4.50580 4.51362 4.53554 4.54624 4.55256 4.55570 4.57354 4.58123 4.60026 4.60531 4.62200 4.62567 4.63929 4.64932 4.66077 4.66704 4.68602 4.69432 4.70804 4.71913 4.73144 4.74823 4.76104 4.78115 4.78962 4.79515 4.80712 4.82528 4.83376 4.86466 4.87457 4.88319 4.90236 4.96187 4.97244 4.98741 4.99395 5.02444 5.06474 5.07991 5.08636 5.08897 5.11651 5.14464 5.14971 5.15492 5.16735 5.17447 5.21174 5.22165 5.24094 5.27284 5.28833 5.31395 5.32831 5.35406 5.37610 5.38616 5.39246 5.45748 5.47277 5.48473 5.52127 5.54397 5.55868 5.58363 5.59371 5.59733 5.63130 5.66035 5.66790 5.68907 5.70124 5.72324 5.73858 5.74796 5.75678 5.78903 5.79329 5.80070 5.82392 5.83903 5.84918 5.86931 5.89094 5.93873 5.96914 5.98339 6.00165 6.04088 6.08541 6.11627 6.16129 6.25904 6.29988 6.32022 6.33372 6.37081 6.43984 6.48630 6.55409 6.66935 6.73217 6.79948 6.92147 7.01705 7.07042 7.09290 7.10037 7.11797 7.15602 7.17322 7.19209 7.20080 7.21593 7.24236 7.25027 7.25542 7.28142 7.29401 7.31092 7.31373 7.33590 7.35206 7.35934 7.36393 7.37633 7.38277 7.38419 7.40482 7.41997 7.42653 7.47244 7.48339 7.49308 7.50375 7.52618 7.55973 7.57435 7.60745 7.62871 7.64326 7.66409 7.68450 7.71369 7.76297 7.82690 7.84638 7.90428 7.90578 7.93817 7.94060 7.94941 7.95771 7.96824 7.99731 8.02309 8.03754 8.08046 8.10707 8.11286 8.16726 8.18746 8.22063 8.22740 8.24454 8.27385 8.29551 8.35173 8.37467 8.38582 8.42511 8.51253 8.53028 8.56508 8.64972 8.67121 9.37388 10.37580 10.38562 10.42798 10.46909 10.52187 10.59754 10.62047 10.67155 10.73771 10.78107 10.86697 10.96208 11.06002 11.17606 11.19450 11.34033 11.35513 11.53122 11.54160 11.87448 14.38042 14.41233 14.42065 14.46711 14.52506 14.53225 14.55100 14.66459 14.69592 14.80187 14.91418 14.98774 15.08098 15.12442 15.21560 24.10907 24.23807 24.30680 24.37521 24.48164 24.53181 24.93318 25.03123 25.14474 25.19062 25.26388 25.39199 25.42426 25.80107 36.06782 36.18337 36.23360 36.38334 50.22391 50.47414 50.50334 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 -0.755930 -0.487506 -0.703708 -1.038961 -0.693731 -1.003771 -1.094400 -0.049592 0.030729 0.362735 -0.370592 0.182096 1.459010 0.977426 0.064675 0.167601 -0.516038 -0.436891 -0.244817 1.066402 0.009756 0.164440 0.132830 0.145041 0.148102 0.198812 0.149162 0.360753 0.184707 0.145991 0.138841 0.144725 0.146746 0.134385 0.134214 0.143604 0.152274 0.151329 0.299551 -0.00000 -0.1276 1.5378 0.3098 1.5738 -108.1792 -126.0020 -126.2783 -0.5775 4.1137 -0.2648 11.9739 -5.8488 -6.1251 -0.5775 4.1137 -0.2648 21.6875 61.8047 -10.6222 -32.2238 12.8227 5.1859 -15.8183 11.5008 -4.0823 -2.6369 -5419.4806 -3568.5786 -597.5920 -62.8310 134.1635 -207.1915 -28.0259 3.9167 18.5111 -1386.0094 -1103.8464 -706.0058 40.3758 26.0964 3.6322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 15-Mar-2022 0 Single Point benomyl CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690758 RMSD=5.508e-09 Dipole=0.137026,0.5945037,-0.1057981 Quadrupole=8.7956782,-4.1760061,-4.619672,-1.5918537,2.892857,-0.2265852 PG=C01 [X(C14H18N4O3)] 0 -0.5918090851 -2.6684949206 0.6307038105 0 2.5169318059 2.7676218123 0.3917606626 0 0.4580937743 3.5172689348 -0.1462332246 0 -0.8260086829 -0.4019483348 0.309425191 0 1.2310601321 -1.3364607623 0.9703525773 0 -1.450688546 1.6648105463 -0.1841258622 0 0.8706813981 1.2721741622 0.3452610748 0 2.7666216118 -3.0095951673 -0.0656860754 0 2.1581270406 -2.4371158499 1.220201336 0 -2.2139237991 -0.4343685299 0.0343004297 0 3.605052661 -1.99694314 -0.8519866286 0 -2.5943083168 0.8804031655 -0.2735425302 0 -0.3769758691 0.9092333277 0.1649854404 0 -0.0497780593 -1.5790236304 0.6470782751 0 -3.1506450473 -1.4629568713 0.0317219818 0 -3.9023128333 1.2171483394 -0.5909586034 0 4.1927715785 -2.586590296 -2.1369081914 0 -4.4681318791 -1.1267649263 -0.2873088549 0 -4.8413590783 0.1860544769 -0.5937713775 0 1.1996413264 2.5886762973 0.168185744 0 2.9964270028 4.1132630122 0.2401950956 0 1.9548267504 -3.393342819 -0.6933079857 0 3.3880919929 -3.8720238112 0.204886286 0 2.9445421058 -2.0504745579 1.8744641415 0 1.621033674 -3.2166743255 1.7626460226 0 2.9875383678 -1.1264526515 -1.0993669745 0 4.4157274471 -1.625216 -0.2125232001 0 1.5662105272 -0.3765808263 0.8675435939 0 -2.8583137411 -2.4740681282 0.2649625686 0 -4.1770098125 2.2382182349 -0.8253175282 0 4.7866794376 -1.8471309344 -2.6810314083 0 4.8412503596 -3.4412474613 -1.9190171189 0 3.3999559934 -2.9359238717 -2.8058740805 0 -5.2177871895 -1.9089642012 -0.2973669817 0 -5.8735904147 0.4078475367 -0.8370108489 0 4.0617170041 4.0654208865 0.4571518126 0 2.8285473825 4.4703738546 -0.7776428876 0 2.4928015866 4.7833997922 0.9394586486 0 -1.3246122061 2.6600769762 -0.3392143544