Gaussian 16 GINC-GANDULLAS ALCAMI Optimization indaziflam CONF24 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 80 80 604 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H20FN5)] C1[X(C16H20FN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 281.2031031999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6488,.4627,-2.1893;-.1816,-.4474,.8331;1.659,.2801,-.3509;1.7629,-1.5976,1.0876;3.6907,-.8885,-.0989;3.7553,-2.6967,1.2891;-1.3467,1.7112,1.3586;-1.07,.5741,.3496;-2.7387,2.2302,.9629;-2.453,.0625,.0362;-3.4035,1.014,.3826;-.2608,2.7678,1.4141;-2.8205,-1.1436,-.5303;-4.7436,.7575,.1559;-4.1687,-1.4184,-.7572;-5.1144,-.4563,-.4096;1.1168,-.5846,.5132;-4.5941,-2.7364,-1.3383;2.9388,.0616,-.6068;3.04,-1.7015,.746;3.5903,1.0548,-1.5354;4.0794,2.2616,-.7589;-1.4397,1.2424,2.3457;-.615,.9914,-.5538;-2.6536,3.0177,.2051;-3.2808,2.6628,1.8061;-.1366,3.2526,.444;.7014,2.3357,1.6897;-.4985,3.5414,2.1457;-.5304,-1.0997,1.5168;-2.065,-1.8749,-.7969;-5.5008,1.4867,.4179;-5.5639,-2.6639,-1.8295;-3.8776,-3.1007,-2.0744;-4.679,-3.5016,-.5641;2.8529,1.3606,-2.2827;4.5395,2.9899,-1.4267;4.8133,1.9652,-.0092;3.2442,2.744,-.2521;4.7086,-2.8239,1.0066;3.3155,-3.3643,1.8932;-6.1641,-.6614,-.5841; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484879/Gau-788886.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484879/" chk=opt-b3lyp-pople.chk #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 indaziflam CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 14 14 14 12 12 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 1 1 18.9984033 14.0030740 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 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 1.0078250 1.0078250 1 2 2 2 2 2 0 0 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 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 -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 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.3778 1.4375 1.3443 1.0073 1.3373 1.3233 1.3318 1.3261 1.3138 1.341 1.3405 1.0025 1.0021 1.5452 1.5374 1.5162 1.0967 1.5075 1.0942 1.5026 1.0962 1.0918 1.3888 1.3822 1.3832 1.0916 1.0902 1.0909 1.3945 1.0848 1.3894 1.0833 1.3932 1.5019 1.0837 1.0895 1.0899 1.0919 1.5077 1.5161 1.0936 1.09 1.0902 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 126.1134 118.3274 115.4607 114.221 114.5633 113.8456 119.1748 120.3181 120.1769 104.035 114.1099 106.7564 114.9993 107.4136 109.0064 114.4537 113.3094 106.9593 102.7795 109.4481 109.8344 103.1036 110.4966 112.6156 110.415 113.5308 106.7315 110.0877 128.7018 121.2019 110.3709 129.9459 119.6784 111.0055 111.4145 111.2667 107.4695 107.8141 107.6894 119.7203 120.25 120.0296 119.1603 120.8458 119.9932 118.6525 120.6509 120.6847 121.5851 119.2977 119.1172 118.646 116.3323 125.0192 111.6085 111.6165 111.2653 107.6327 107.28 107.2011 126.7417 115.3555 117.849 125.6025 117.8796 116.5173 109.9492 109.7132 108.2969 110.3842 108.2819 110.1759 110.7504 110.6658 110.0857 108.5897 108.2225 108.4529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -102.5285 140.0503 18.8757 73.6853 -43.7358 -164.9105 -1.2179 179.323 -177.5267 3.0141 -179.7651 -0.357 -0.3952 -177.6526 179.8958 0.4754 0.1198 179.8011 0.8986 178.0955 -0.7462 179.5687 176.6899 -3.5997 3.2753 -177.0144 -152.8236 -29.5337 87.1499 81.082 -155.628 -38.9444 -39.4067 83.8833 -159.4331 29.3565 -88.6365 152.1103 154.8877 36.8947 -82.3585 -83.5888 158.4183 39.165 60.44 -59.2959 -179.487 -59.6817 -179.4176 60.3913 179.6639 59.928 -60.2632 143.1298 -37.9413 19.0793 -161.9918 -97.3283 81.6005 -18.5381 162.2776 99.512 -79.6722 -140.6787 40.137 -0.4248 178.8553 -179.4476 -0.1674 -179.0288 1.041 -0.205 179.8649 179.49 -0.8215 0.3702 -179.9413 0.3618 -178.3889 -179.7079 1.5414 -0.2098 179.7307 -179.9011 0.0395 -0.1575 179.9018 178.5928 -1.3479 -156.4261 -35.9341 83.7725 24.8487 145.3407 -94.9527 -153.4059 85.4167 -35.2646 29.0795 -92.0978 147.2209 59.4546 -61.0263 179.0978 -179.2278 60.2913 -59.5846 -59.6856 179.8334 59.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 952 626 1776.5984162773 42 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= 604 RedAO= T EigKep= 1.06D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.97D-07 NBFU= 601 Berny optimization. local minimum Step number 18 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00212 0.00221 0.00475 0.00531 0.00557 0.00711 0.01103 0.01130 0.01405 0.01602 0.01704 0.02187 0.02205 0.02246 0.02265 0.02272 0.02388 0.02471 0.02498 0.02589 0.02724 0.03223 0.03254 0.03416 0.03535 0.04247 0.04730 0.04873 0.05100 0.05250 0.05466 0.05624 0.05690 0.05860 0.05883 0.06082 0.06213 0.06716 0.07121 0.07222 0.08089 0.08525 0.10341 0.11513 0.14942 0.15432 0.15888 0.15929 0.15973 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16022 0.16086 0.16201 0.17550 0.19275 0.21644 0.22120 0.22458 0.22907 0.23560 0.24345 0.24651 0.24837 0.24993 0.25003 0.25013 0.26575 0.26881 0.27352 0.28254 0.30078 0.30433 0.31097 0.31883 0.32103 0.32820 0.34074 0.34142 0.34299 0.34484 0.34596 0.34616 0.34679 0.34729 0.34788 0.34812 0.34823 0.34857 0.34870 0.35405 0.35546 0.35594 0.36633 0.38196 0.40551 0.41334 0.43228 0.46394 0.46786 0.46999 0.47296 0.47560 0.47944 0.51949 0.53881 0.55345 0.56402 0.57061 0.58533 0.61427 0.63363 0.67471 -1.07604094e-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 R41 R42 R43 R44 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.64460 2.74317 2.55682 1.90829 2.54914 2.52062 2.54132 2.52342 2.50253 2.55673 2.55923 1.90115 1.90060 2.94056 2.92554 2.88069 2.07473 2.86094 2.06726 2.85636 2.07545 2.06601 2.63908 2.62363 2.62602 2.06818 2.06521 2.06723 2.64878 2.05229 2.64041 2.05077 2.64702 2.85406 2.05121 2.06444 2.06529 2.07036 2.86586 2.87528 2.06543 2.06310 2.06390 2.06421 2.19536 2.06803 2.01434 1.99418 1.99820 1.98519 2.06854 2.08102 2.10053 1.81006 1.99206 1.85486 2.01458 1.87693 1.90515 1.99720 1.98009 1.85979 1.79769 1.90904 1.91972 1.80135 1.92098 1.96839 1.92437 1.98092 1.86822 1.92064 2.24517 2.11715 1.92609 2.26995 2.08702 1.93220 1.93726 1.93961 1.87777 1.88714 1.88771 2.08966 2.09573 2.09778 2.08042 2.10727 2.09549 2.06980 2.10387 2.10923 2.12228 2.08250 2.07839 2.06938 2.03310 2.18065 1.94580 1.94366 1.93575 1.88596 1.87580 1.87374 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-0.00011 -0.00013 2.64455 2.74319 2.55682 1.90829 2.54918 2.52059 2.54130 2.52346 2.50257 2.55670 2.55923 1.90114 1.90059 2.94056 2.92555 2.88069 2.07472 2.86093 2.06725 2.85635 2.07545 2.06601 2.63907 2.62363 2.62602 2.06817 2.06520 2.06722 2.64877 2.05229 2.64040 2.05077 2.64702 2.85407 2.05120 2.06444 2.06529 2.07036 2.86586 2.87532 2.06542 2.06309 2.06390 2.06420 2.19536 2.06804 2.01435 1.99418 1.99819 1.98517 2.06860 2.08105 2.10063 1.81005 1.99207 1.85486 2.01456 1.87694 1.90516 1.99720 1.98007 1.85980 1.79769 1.90905 1.91974 1.80134 1.92096 1.96838 1.92437 1.98092 1.86824 1.92064 2.24516 2.11716 1.92610 2.26995 2.08701 1.93219 1.93725 1.93959 1.87778 1.88716 1.88773 2.08966 2.09573 2.09779 2.08042 2.10727 2.09549 2.06981 2.10388 2.10923 2.12228 2.08251 2.07839 2.06937 2.03311 2.18065 1.94579 1.94365 1.93573 1.88598 1.87581 1.87376 2.21281 2.00154 2.06737 2.19495 2.05539 2.03270 1.92827 1.89845 1.86986 1.93911 1.88833 1.93876 1.91718 1.91512 1.91771 1.90472 1.90330 1.90566 -1.72150 2.50571 0.39067 1.30275 -0.75323 -2.86827 -0.07301 3.07937 -3.10043 0.05195 3.13156 -0.02181 -0.00254 -3.08458 -3.13088 0.02227 0.00116 3.12366 0.02241 3.10245 -0.02163 3.13884 3.00949 -0.14941 0.13958 -3.01932 -2.67399 -0.51669 1.52445 1.40291 -2.72298 -0.68185 -0.69779 1.45951 -2.78254 0.51270 -1.54101 2.65724 2.70471 0.65100 -1.43394 -1.44750 2.78197 0.69704 1.06274 -1.02141 -3.12299 -1.03230 -3.11645 1.06516 3.13508 1.05094 -1.05064 2.50357 -0.66079 0.33496 -2.82939 -1.69858 1.42025 -0.32489 2.83421 1.72643 -1.39765 -2.46106 0.69804 -0.00772 3.11846 -3.12851 -0.00232 -3.12069 0.02377 -0.00412 3.14034 3.12786 -0.01858 0.00515 -3.14129 0.00752 -3.10897 -3.13695 0.02974 -0.00162 3.13580 -3.13841 -0.00098 -0.00473 3.14102 3.11169 -0.02575 -2.71599 -0.60805 1.47757 0.45127 2.55921 -1.63836 -2.65591 1.51851 -0.61407 0.53993 -1.56883 2.58177 1.01792 -1.07602 3.11174 -3.13902 1.05022 -1.04521 -1.03599 -3.12993 1.05782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001301 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.447757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.3995 1.4516 1.353 1.0098 1.3489 1.3339 1.3448 1.3353 1.3243 1.353 1.3543 1.006 1.0058 1.5561 1.5481 1.5244 1.0979 1.5139 1.0939 1.5115 1.0983 1.0933 1.3965 1.3884 1.3896 1.0944 1.0929 1.0939 1.4017 1.086 1.3972 1.0852 1.4007 1.5103 1.0855 1.0925 1.0929 1.0956 1.5165 1.5215 1.093 1.0917 1.0922 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 125.7848 118.4893 115.4131 114.2584 114.4884 113.7429 118.5188 119.2336 120.3514 103.7086 114.1367 106.2759 115.427 107.5401 109.1569 114.4313 113.4506 106.5584 103.0001 109.38 109.992 103.2096 110.0639 112.7802 110.2583 113.4984 107.0412 110.0445 128.6387 121.304 110.357 130.0586 119.5772 110.7069 110.9967 111.1314 107.5884 108.1253 108.1581 119.729 120.0766 120.1942 119.1994 120.7375 120.0626 118.5911 120.5428 120.8502 121.5978 119.3187 119.083 118.567 116.4878 124.9419 111.4863 111.3633 110.9103 108.0576 107.4756 107.3576 126.784 114.6781 118.4539 125.7603 117.7671 116.4641 110.4812 108.7729 107.1338 111.1049 108.1931 111.0831 109.848 109.7299 109.8775 109.1316 109.0496 109.1842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 -98.6393 143.561 22.3784 74.6216 -43.1781 -164.3607 -4.1928 176.4307 -177.6361 2.9874 179.4291 -1.2516 -0.1445 -176.7352 -179.3909 1.2772 0.0669 178.9671 1.2843 177.7606 -1.2403 179.8468 172.4137 -8.5832 8.0224 -172.9745 -153.2102 -29.6046 87.3427 80.3774 -156.017 -39.0698 -39.9828 83.6228 -159.4299 29.3763 -88.2933 152.2497 154.9689 37.2993 -82.1577 -82.9355 159.3949 39.9379 60.9007 -58.5122 -178.9235 -59.1369 -178.5498 61.0389 179.6371 60.2243 -60.1871 143.4452 -37.8581 19.1923 -162.111 -97.3202 81.3765 -18.6152 162.3872 98.9178 -80.0797 -141.0093 39.9932 -0.4425 178.6753 -179.2511 -0.1333 -178.803 1.3617 -0.236 179.9287 179.214 -1.0636 0.2947 -179.9829 0.4305 -178.1318 -179.7344 1.7033 -0.0929 179.6678 -179.8172 -0.0565 -0.2708 179.9679 178.2869 -1.4744 -155.6304 -34.855 84.6421 25.84 146.6154 -93.8874 -152.1835 86.9929 -35.1967 30.9218 -89.9017 147.9087 58.3289 -61.6463 178.2953 -179.8464 60.1783 -59.8801 -59.3503 -179.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395287975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 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2.710930 3.774792 3.904534 3.088074 4.837918 4.327972 5.048477 2.005758 5.252396 4.258251 3.728926 5.589179 6.186101 2.670673 2.952964 4.841860 4.713489 4.525586 3.662548 4.710155 0.000000 7.395993 2.881018 4.396287 4.375714 6.023442 6.396729 4.264151 2.888282 4.534947 2.149025 3.408246 5.473152 1.086026 3.889868 2.162249 3.399685 3.740837 2.739611 5.481632 5.468466 6.520492 7.511045 4.480093 3.228659 5.039378 5.391889 5.640915 5.625344 6.385510 2.885734 0.000000 10.592333 5.707993 7.335882 7.980470 9.569963 10.278299 4.288404 4.541530 2.925727 3.398086 2.156464 5.521223 3.889079 1.085223 3.420727 2.156200 6.975660 4.687818 8.667326 9.188298 9.334184 9.686858 4.523827 5.024111 3.258568 2.882883 5.677637 6.417985 5.719292 5.749253 4.975060 0.000000 10.857770 6.430349 8.017134 8.071881 9.742176 10.016287 6.900347 5.974833 6.337791 4.556529 4.830949 8.300202 3.406628 4.065315 2.164059 2.681296 7.454512 1.092454 9.136986 9.184167 10.005891 10.985718 7.082509 6.303900 6.729541 6.879767 8.385868 8.783539 8.993749 6.271356 3.744262 4.750068 0.000000 9.428943 5.409230 6.789782 6.742226 8.295854 8.537753 6.456325 5.233454 6.268416 4.071520 4.837338 7.758855 2.710160 4.564124 2.162878 3.380205 6.228698 1.092907 7.787118 7.750303 8.699284 9.808284 6.673748 5.465217 6.668544 7.003956 7.826187 8.056343 8.601361 5.301608 2.532978 5.495987 1.768639 0.000000 10.456310 5.645645 7.473988 7.041182 8.954937 8.874597 6.511929 5.544745 6.267804 4.261824 4.804582 7.961626 3.017460 4.332096 2.159273 3.085912 6.661971 1.095589 8.548018 8.197979 9.627357 10.606354 6.463239 6.084667 6.893751 6.778267 8.242465 8.279711 8.668508 5.252801 3.110332 5.162394 1.764261 1.763292 0.000000 2.013537 4.727003 2.514188 4.640420 3.267431 5.523398 5.540771 4.802753 6.510519 5.979740 6.837218 4.958809 6.524110 8.046464 7.794501 8.456948 3.837154 8.668892 2.128275 4.337634 1.092977 2.169352 6.282998 3.910278 6.235530 7.462751 4.389715 4.526808 5.880222 5.671627 6.167021 8.814394 9.451826 8.202406 9.252103 0.000000 2.620887 6.301133 4.125203 5.961034 4.200497 6.384830 6.596920 6.379849 7.659315 7.756496 8.388250 5.495030 8.559870 9.694128 9.857445 10.348737 5.350161 10.883998 3.450674 5.411823 2.152893 1.091744 7.243058 5.626141 7.319365 8.411056 4.956460 4.904798 6.082764 7.188697 8.320982 10.315953 11.679167 10.524812 11.419176 2.499944 0.000000 2.645211 5.658523 3.626864 4.852986 3.063872 4.969609 6.280339 6.084553 7.589697 7.557569 8.296728 5.242549 8.341579 9.661741 9.713284 10.286518 4.560004 10.715335 2.747277 4.160120 2.151714 1.092170 6.682277 5.580239 7.499594 8.276272 5.055793 4.372839 5.820955 6.394911 8.023044 10.342928 11.615272 10.392192 11.091396 3.067169 1.779414 0.000000 3.320096 4.850805 2.973186 4.818260 3.678194 5.705943 4.926020 4.886320 6.079922 6.334407 6.896140 3.780776 7.273478 8.247795 8.580504 8.988942 4.063989 9.715825 2.747195 4.587549 2.153707 1.092333 5.513121 4.285898 5.861035 6.775466 3.394807 3.131285 4.382094 5.712703 7.145626 8.847997 10.537251 9.491961 10.188477 2.508683 1.778640 1.780475 0.000000 4.655395 5.474251 4.585808 3.206818 2.464286 1.006046 7.571144 6.778573 9.023898 7.863431 9.062395 7.438317 7.990105 10.233631 9.301358 10.327228 4.286859 9.768646 3.772519 2.036478 4.812579 5.464157 7.476764 6.775914 9.443568 9.738563 7.753410 6.482775 8.223345 5.574335 7.217168 11.176141 10.833368 9.298326 9.732419 5.670636 6.345861 4.925714 5.932295 0.000000 5.821746 4.700823 4.611681 2.490297 3.215894 1.005754 6.918225 6.129988 8.325367 7.031871 8.222995 7.080728 7.065142 9.300323 8.295889 9.319806 3.820024 8.712746 4.279088 2.043536 5.637296 6.312726 6.630346 6.390269 8.918662 8.961357 7.580851 6.210029 7.839919 4.505596 6.314019 10.245850 9.801237 8.352712 8.526617 6.350540 7.316429 5.892409 6.516144 1.745347 0.000000 11.113978 6.185618 7.944767 8.248541 9.987971 10.440747 5.741895 5.345159 4.765664 3.846064 3.384975 7.155054 3.391908 2.148441 2.149044 1.085451 7.426915 2.725297 9.223949 9.472972 10.028992 10.712045 5.903053 5.811085 5.169370 5.032106 7.297327 7.859781 7.611225 6.064892 4.296526 2.472405 2.455315 3.684637 3.208178 9.474919 11.390490 11.364060 10.048900 11.333008 10.282285 0.000000 C16H20FN5 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 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8001,.2067,2.0918;.2075,-.4528,-.8056;-1.7054,.1561,.3631;-1.7294,-1.5935,-1.2631;-3.7374,-.9796,-.1158;-3.7246,-2.6625,-1.686;1.2813,1.8141,-1.1301;1.0511,.5731,-.22;2.6497,2.365,-.6603;2.4591,.1003,.0736;3.3707,1.129,-.1732;.1332,2.8169,-1.1188;2.8775,-1.1365,.5456;4.7242,.9166,.0593;4.2405,-1.3673,.7772;5.1475,-.3286,.5311;-1.1117,-.6272,-.5608;4.7205,-2.7188,1.2505;-3.0078,-.0805,.5269;-3.0321,-1.7225,-.9996;-3.7014,.8463,1.5066;-4.1834,2.113,.8152;1.4123,1.428,-2.1495;.5616,.8881,.7063;2.5069,3.0729,.1671;3.1848,2.899,-1.4501;-.024,3.2139,-.1111;-.8004,2.3469,-1.438;.3376,3.6579,-1.7879;.5947,-1.0382,-1.5317;2.1511,-1.9221,.7319;5.4489,1.7029,-.1258;5.6727,-2.6421,1.7806;3.9957,-3.186,1.9219;4.8687,-3.3993,.4048;-2.9991,1.0802,2.3108;-4.6763,2.7655,1.5385;-4.8918,1.855,.0249;-3.3346,2.6431,.3773;-4.6758,-2.8499,-1.4174;-3.2258,-3.3085,-2.2737;6.2049,-.4985,.7082; 0.4778972 0.1405363 0.1257955 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 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= 604 RedAO= T EigKep= 1.14D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.65D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 1 9.43124061e-01 -9.09721661e-03 -8.54916983e-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 40 41 42 9 7 7 7 7 7 6 6 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 1 1 0.009904464 -0.003014442 -0.007651703 -0.003330171 -0.002529568 0.003175836 -0.005128746 0.008480785 -0.005593704 -0.003035451 -0.008291288 0.007464362 0.010973561 -0.001286638 -0.001953914 0.006711484 -0.008409647 0.004960357 0.001789810 0.002491152 0.003008965 -0.001930776 0.002574062 -0.003636448 -0.002570439 0.003626015 0.001116707 0.001795393 -0.001117556 -0.000727430 -0.001764519 0.002669387 0.000938034 0.003041939 0.002390804 0.001040561 0.003830761 -0.003491461 -0.001432905 -0.003498503 0.003581140 0.001403051 -0.000767645 -0.002517528 -0.001296902 -0.005428229 -0.000541189 -0.000962181 -0.004352209 0.001107825 0.001125803 -0.000983239 -0.002807907 -0.002087553 0.002008270 0.003482127 -0.005294769 -0.000870543 -0.000878828 0.000724746 -0.008199810 0.006077280 0.003584948 0.002218159 0.004846172 0.002024262 0.000112301 -0.001168588 0.000584074 0.000343256 -0.000024327 0.000135222 0.000560776 0.000867316 -0.001207031 -0.000818531 0.000493243 0.000853815 -0.000021199 0.000537468 -0.001983617 0.001671173 -0.001338477 0.000207620 -0.000789340 0.001501918 0.001523943 -0.000712826 -0.001846177 0.001225524 0.000919395 -0.000486035 -0.000053397 -0.000815334 0.001108674 0.000476416 -0.001956146 0.000349643 -0.000707434 0.001793444 -0.000568168 -0.001197397 -0.000021110 -0.001520950 0.002006834 0.000294950 -0.000909999 -0.001261163 0.000698538 0.000042684 -0.002004292 0.001123161 -0.001869218 0.000512496 -0.002192414 0.000181832 0.000559912 0.002804497 0.000054067 -0.001188710 -0.002166275 -0.001502671 0.001776966 -0.001241875 -0.000342932 -0.000189903 0.010973561 0.003119798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -995.721449670609 -995.721451623267 -0.000001952658 -995.721451613349 0.000000009918 -995.721451648346 -0.000000034997 -995.721451649975 -0.000000001629 -995.721451650217 -0.000000000242 -995.721451650191 0.000000000026 -995.721451650177 0.000000000015 -995.721451650 8 9.915452539972e+02 -5.852520135438e+03 2.099576256906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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) PT55019.600S 2024-09-12T08:59:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F N N N N N C C 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 H H -0.122504 -0.124008 0.003011 -0.120828 -0.153575 -0.436665 0.432503 -0.682718 -1.015018 0.032515 0.605876 -0.616176 0.015974 0.048874 0.480803 -0.979646 -0.249316 -0.383142 -0.227595 0.337967 0.099848 -0.368265 0.143891 0.202595 0.171171 0.161043 0.146872 0.147722 0.140210 0.306274 0.126579 0.113966 0.139063 0.143902 0.167333 0.161081 0.155678 0.168049 0.154244 0.281253 0.274058 0.117100 -0.00000 -24.65182 -14.34503 -14.34034 -14.30729 -14.30576 -14.30422 -10.28756 -10.28681 -10.25442 -10.25368 -10.21869 -10.18725 -10.18439 -10.18025 -10.17965 -10.17857 -10.17798 -10.17587 -10.17560 -10.17092 -10.16974 -10.16335 -1.18495 -1.03664 -0.97221 -0.93797 -0.89520 -0.87365 -0.86417 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0.82167 0.83062 0.83907 0.84382 0.84926 0.85466 0.86136 0.87448 0.88006 0.88643 0.90406 0.90845 0.91525 0.92009 0.92741 0.93316 0.93567 0.94657 0.95335 0.95587 0.95898 0.95954 0.96950 0.97724 0.98317 0.99146 0.99796 1.00896 1.01821 1.03060 1.03747 1.04322 1.05110 1.05328 1.06371 1.07330 1.08023 1.08890 1.09662 1.11272 1.11875 1.12294 1.14528 1.16497 1.18562 1.19461 1.19990 1.22663 1.23610 1.25688 1.27803 1.29188 1.29716 1.30863 1.32008 1.32827 1.33523 1.35045 1.36345 1.36693 1.37412 1.38654 1.39266 1.40284 1.41671 1.42022 1.43738 1.44757 1.45395 1.46254 1.47957 1.48267 1.49999 1.50452 1.51034 1.51391 1.52373 1.52491 1.53241 1.53505 1.54295 1.55000 1.55558 1.56050 1.56701 1.57897 1.58882 1.59452 1.59934 1.59983 1.60922 1.61030 1.61867 1.62245 1.62889 1.63774 1.64431 1.65320 1.66332 1.66815 1.67419 1.68282 1.69152 1.69480 1.71133 1.71392 1.72020 1.73089 1.73854 1.74084 1.74550 1.75514 1.76632 1.77349 1.78719 1.79442 1.80354 1.81705 1.81995 1.82814 1.83974 1.84418 1.86617 1.88143 1.88486 1.89805 1.90419 1.91251 1.93046 1.93674 1.95065 1.96586 1.97048 1.98141 1.98708 2.00084 2.00499 2.02102 2.02734 2.03562 2.04836 2.07037 2.07394 2.08770 2.09211 2.09819 2.11848 2.12736 2.14107 2.15627 2.16419 2.16767 2.18168 2.18554 2.19451 2.20420 2.21209 2.23582 2.23775 2.25116 2.25805 2.28256 2.29569 2.30806 2.31627 2.32591 2.33934 2.34597 2.38181 2.38639 2.39665 2.40183 2.41594 2.43399 2.44201 2.45878 2.47233 2.48302 2.49381 2.50190 2.51056 2.53377 2.54018 2.54827 2.55512 2.55788 2.55946 2.56864 2.57128 2.58852 2.59098 2.59468 2.60798 2.61975 2.62249 2.63386 2.63853 2.65478 2.65566 2.66259 2.67061 2.68134 2.70200 2.70923 2.71969 2.72156 2.73213 2.74491 2.74754 2.76224 2.77536 2.78129 2.79100 2.80561 2.80918 2.81814 2.83053 2.84570 2.84976 2.85597 2.86447 2.87276 2.88237 2.88240 2.90187 2.90802 2.91230 2.91821 2.92434 2.93686 2.94108 2.95326 2.96325 2.97621 3.00025 3.00936 3.03254 3.07480 3.08171 3.09232 3.10441 3.11744 3.13528 3.15602 3.16848 3.21033 3.23675 3.25069 3.30674 3.32298 3.36274 3.39954 3.40731 3.45263 3.46731 3.47572 3.54069 3.59154 3.61398 3.63481 3.64460 3.68017 3.68965 3.70842 3.73554 3.76386 3.78601 3.79810 3.80313 3.80496 3.82213 3.82640 3.82797 3.83476 3.85519 3.87395 3.92605 3.95600 3.96398 3.96950 3.97791 4.00743 4.02989 4.05496 4.15080 4.18547 4.19907 4.26241 4.28891 4.35746 4.37026 4.39796 4.41231 4.47046 4.52263 4.77807 4.78227 4.83578 4.86355 4.87442 4.91403 5.16020 5.29478 5.30165 6.39739 6.45698 6.66427 23.58143 23.77704 23.83082 23.85177 23.87866 23.89623 23.91150 23.92165 23.92704 23.96320 23.97556 23.98095 23.98526 24.08391 24.10609 24.18811 35.52097 35.65429 35.67269 35.74609 35.75847 66.83991 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 40 41 42 F N N N N N C C 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 H H -0.137033 -0.128339 0.009951 -0.122233 -0.141409 -0.411718 0.462581 -0.689564 -1.035973 -0.015997 0.596674 -0.625460 0.023903 0.054617 0.489729 -0.945706 -0.199816 -0.391181 -0.228905 0.301649 0.080473 -0.373967 0.144394 0.203497 0.171828 0.161926 0.147016 0.148225 0.141160 0.304678 0.127744 0.115928 0.140125 0.144475 0.168241 0.164246 0.157362 0.171439 0.153786 0.274164 0.268569 0.118922 -0.00000 1.03744699e+00 -3.82820670e-02 -8.28931406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6369 -0.0973 -2.1069 3.3767 -135.4495 -116.6754 -132.4456 2.0201 9.7448 3.8236 -7.2593 11.5148 -4.2555 2.0201 9.7448 3.8236 47.1170 -33.4749 -1.1728 -45.9131 -22.0842 -46.6653 -14.5252 -8.5388 -12.6493 -35.7111 -8628.3041 -2129.9973 -949.2232 93.1261 302.1014 136.6750 93.6220 -39.8639 42.4449 -1546.2685 -1683.5410 -469.6740 80.4092 45.4111 24.3221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -995.7214517 6.01E-9 1.152E-5 -4.8581065,8.8038741,-3.9457677,-2.6122841,7.1824578,-1.5133965 C01 [X(C16H20F1N5)] -1.0108031 -0.1418567 0.8503192 -0.000002225 0.000004466 0.000000278 0.000012364 -0.000002850 0.000004419 0.000040748 0.000009096 -0.000019359 -0.000026174 0.000013020 -0.000002610 0.000002913 -0.000036163 0.000024935 0.000005426 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7079,.5539,-2.1768;-.1895,-.5104,.7877;1.6687,.2569,-.376;1.7936,-1.622,1.0938;3.7473,-.8485,-.0507;3.8317,-2.6576,1.3699;-1.3208,1.6849,1.3334;-1.0806,.5334,.3148;-2.7185,2.2288,.9494;-2.4817,.0416,.02;-3.4162,1.0156,.3782;-.2043,2.7219,1.3768;-2.8765,-1.1639,-.5444;-4.769,.7797,.165;-4.2383,-1.4184,-.758;-5.1684,-.4343,-.3997;1.1265,-.6205,.4935;-4.6912,-2.74,-1.3318;2.9723,.0774,-.5944;3.0912,-1.686,.7852;3.6084,1.1057,-1.5098;4.0723,2.3245,-.726;-1.41,1.21,2.3193;-.6284,.9412,-.5941;-2.6217,3.0083,.1819;-3.2458,2.6765,1.7961;-.0891,3.2074,.4028;.7521,2.2572,1.6294;-.414,3.4963,2.1204;-.5371,-1.1673,1.4714;-2.1327,-1.9069,-.8165;-5.5112,1.5236,.436;-5.6605,-2.6498,-1.8275;-3.9729,-3.1251,-2.0599;-4.7937,-3.494,-.5436;2.8758,1.3838,-2.2718;4.5237,3.0515,-1.404;4.8113,2.0238,.02;3.2213,2.7878,-.2217;4.7798,-2.7906,1.0607;3.3702,-3.3667,1.9136;-6.225,-.6228,-.5621; Gaussian 16 GINC-GANDULLAS ALCAMI Optimization indaziflam CONF24 gas EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7079,.5539,-2.1768;-.1895,-.5104,.7877;1.6687,.2569,-.376;1.7936,-1.622,1.0938;3.7473,-.8485,-.0507;3.8317,-2.6576,1.3699;-1.3208,1.6849,1.3334;-1.0806,.5334,.3148;-2.7185,2.2288,.9494;-2.4817,.0416,.02;-3.4162,1.0156,.3782;-.2043,2.7219,1.3768;-2.8765,-1.1639,-.5444;-4.769,.7797,.165;-4.2383,-1.4184,-.758;-5.1684,-.4343,-.3997;1.1265,-.6205,.4935;-4.6912,-2.74,-1.3318;2.9723,.0774,-.5944;3.0912,-1.686,.7852;3.6084,1.1057,-1.5098;4.0723,2.3245,-.7259;-1.41,1.21,2.3193;-.6284,.9412,-.5941;-2.6217,3.0083,.1819;-3.2458,2.6765,1.7961;-.0891,3.2074,.4028;.7521,2.2572,1.6294;-.414,3.4963,2.1204;-.5371,-1.1673,1.4714;-2.1327,-1.9069,-.8165;-5.5112,1.5236,.436;-5.6605,-2.6498,-1.8275;-3.9729,-3.1251,-2.0599;-4.7937,-3.494,-.5436;2.8758,1.3838,-2.2718;4.5237,3.0515,-1.404;4.8113,2.0238,.02;3.2213,2.7878,-.2217;4.7798,-2.7906,1.0607;3.3702,-3.3667,1.9136;-6.225,-.6228,-.5621; Optimization indaziflam CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 14 14 14 12 12 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 1 1 18.9984033 14.0030740 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 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 1.0078250 1.0078250 1 2 2 2 2 2 0 0 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 1 1 6.7500000 4.5500000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.3995 1.4516 1.353 1.0098 1.3489 1.3339 1.3448 1.3353 1.3243 1.353 1.3543 1.006 1.0058 1.5561 1.5481 1.5244 1.0979 1.5139 1.0939 1.5115 1.0983 1.0933 1.3965 1.3884 1.3896 1.0944 1.0929 1.0939 1.4017 1.086 1.3972 1.0852 1.4007 1.5103 1.0855 1.0925 1.0929 1.0956 1.5165 1.5215 1.093 1.0917 1.0922 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 125.7848 118.4893 115.4131 114.2584 114.4884 113.7429 118.5188 119.2336 120.3514 103.7086 114.1367 106.2759 115.427 107.5401 109.1569 114.4313 113.4506 106.5584 103.0001 109.38 109.992 103.2096 110.0639 112.7802 110.2583 113.4984 107.0412 110.0445 128.6387 121.304 110.357 130.0586 119.5772 110.7069 110.9967 111.1314 107.5884 108.1253 108.1581 119.729 120.0766 120.1942 119.1994 120.7375 120.0626 118.5911 120.5428 120.8502 121.5978 119.3187 119.083 118.567 116.4878 124.9419 111.4863 111.3633 110.9103 108.0576 107.4756 107.3576 126.784 114.6781 118.4539 125.7603 117.7671 116.4641 110.4812 108.7729 107.1338 111.1049 108.1931 111.0831 109.848 109.7299 109.8775 109.1316 109.0496 109.1842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -98.6393 143.561 22.3784 74.6216 -43.1781 -164.3607 -4.1928 176.4307 -177.6361 2.9874 179.4291 -1.2516 -0.1445 -176.7352 -179.3909 1.2772 0.0669 178.9671 1.2843 177.7606 -1.2403 179.8468 172.4137 -8.5832 8.0224 -172.9745 -153.2102 -29.6046 87.3427 80.3774 -156.017 -39.0698 -39.9828 83.6228 -159.4299 29.3763 -88.2933 152.2497 154.9689 37.2993 -82.1577 -82.9355 159.3949 39.9379 60.9007 -58.5122 -178.9235 -59.1369 -178.5498 61.0389 179.6371 60.2243 -60.1871 143.4452 -37.8581 19.1923 -162.111 -97.3202 81.3765 -18.6152 162.3872 98.9178 -80.0797 -141.0093 39.9932 -0.4425 178.6753 -179.2511 -0.1333 -178.803 1.3617 -0.236 179.9287 179.214 -1.0636 0.2947 -179.9829 0.4305 -178.1318 -179.7344 1.7033 -0.0929 179.6678 -179.8172 -0.0565 -0.2708 179.9679 178.2869 -1.4744 -155.6304 -34.855 84.6421 25.84 146.6154 -93.8874 -152.1835 86.9929 -35.1967 30.9218 -89.9017 147.9087 58.3289 -61.6463 178.2953 -179.8464 60.1783 -59.8801 -59.3503 -179.3256 60.616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00044 0.00197 0.00211 0.00237 0.00282 0.00290 0.00310 0.00842 0.00921 0.01306 0.01381 0.01543 0.01605 0.01711 0.01789 0.01895 0.02102 0.02155 0.02492 0.02534 0.02712 0.02864 0.03274 0.03442 0.03976 0.04252 0.04300 0.04433 0.04506 0.04530 0.04587 0.04744 0.04942 0.05094 0.05365 0.05606 0.05669 0.05894 0.06353 0.06697 0.06891 0.07858 0.09112 0.10482 0.10735 0.11289 0.11586 0.11661 0.11876 0.12056 0.12250 0.12355 0.12458 0.12646 0.12763 0.14315 0.14562 0.14652 0.14915 0.15482 0.16770 0.17223 0.18494 0.18562 0.19090 0.19289 0.19536 0.19757 0.20180 0.20567 0.21838 0.21997 0.22887 0.23011 0.24996 0.25562 0.27192 0.28002 0.28121 0.28806 0.28992 0.30164 0.30278 0.31060 0.31992 0.32266 0.32685 0.32724 0.32883 0.33031 0.33203 0.33413 0.33454 0.33693 0.33807 0.34137 0.34149 0.34372 0.34898 0.35154 0.35313 0.35391 0.35871 0.37398 0.38447 0.38633 0.40726 0.41664 0.44613 0.46541 0.46726 0.48020 0.48529 0.49819 0.49879 0.52279 0.54846 0.57296 0.61391 Angle between quadratic step and forces= 85.75 degrees. 1 2 3 0.00331560 0.00002254 0.00000000 0.00002177 0.00000005 0.00000005 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 R41 R42 R43 R44 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.64460 2.74317 2.55682 1.90829 2.54914 2.52062 2.54132 2.52342 2.50253 2.55673 2.55923 1.90115 1.90060 2.94056 2.92554 2.88069 2.07473 2.86094 2.06726 2.85636 2.07545 2.06601 2.63908 2.62363 2.62602 2.06818 2.06521 2.06723 2.64878 2.05229 2.64041 2.05077 2.64702 2.85406 2.05121 2.06444 2.06529 2.07036 2.86586 2.87528 2.06543 2.06310 2.06390 2.06421 2.19536 2.06803 2.01434 1.99418 1.99820 1.98519 2.06854 2.08102 2.10053 1.81006 1.99206 1.85486 2.01458 1.87693 1.90515 1.99720 1.98009 1.85979 1.79769 1.90904 1.91972 1.80135 1.92098 1.96839 1.92437 1.98092 1.86822 1.92064 2.24517 2.11715 1.92609 2.26995 2.08702 1.93220 1.93726 1.93961 1.87777 1.88714 1.88771 2.08966 2.09573 2.09778 2.08042 2.10727 2.09549 2.06980 2.10387 2.10923 2.12228 2.08250 2.07839 2.06938 2.03310 2.18065 1.94580 1.94366 1.93575 1.88596 1.87580 1.87374 2.21280 2.00151 2.06741 2.19493 2.05542 2.03268 1.92826 1.89845 1.86984 1.93915 1.88833 1.93877 1.91721 1.91515 1.91772 1.90471 1.90327 1.90562 -1.72158 2.50561 0.39058 1.30239 -0.75360 -2.86864 -0.07318 3.07930 -3.10033 0.05214 3.13163 -0.02185 -0.00252 -3.08461 -3.13096 0.02229 0.00117 3.12357 0.02242 3.10251 -0.02165 3.13892 3.00919 -0.14980 0.14002 -3.01897 -2.67402 -0.51670 1.52442 1.40285 -2.72301 -0.68190 -0.69783 1.45949 -2.78258 0.51271 -1.54101 2.65726 2.70472 0.65100 -1.43392 -1.44750 2.78197 0.69705 1.06292 -1.02123 -3.12280 -1.03213 -3.11628 1.06533 3.13526 1.05111 -1.05046 2.50359 -0.66075 0.33497 -2.82937 -1.69856 1.42029 -0.32490 2.83419 1.72644 -1.39765 -2.46108 0.69801 -0.00772 3.11847 -3.12852 -0.00233 -3.12070 0.02377 -0.00412 3.14035 3.12787 -0.01856 0.00514 -3.14129 0.00751 -3.10899 -3.13696 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.027468 0.003316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.736067e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 952 626 80 80 1765.7167611065 42 42 42 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 -0.0395882211 0.000000 5.822888 0.000000 3.545151 2.322892 0.000000 4.891341 2.293953 2.388762 0.000000 2.722153 4.039296 2.376624 2.392746 0.000000 4.864214 4.595561 4.027437 2.302657 2.301668 0.000000 7.067336 2.529250 3.728123 4.548998 5.832736 6.738487 0.000000 6.302006 1.451622 2.848207 3.676125 5.035088 5.951965 1.556079 0.000000 8.229877 3.731623 4.989292 5.933716 7.230317 8.182801 1.548131 2.441287 0.000000 7.535244 2.479596 4.174872 4.711611 6.292743 6.997620 2.402770 1.513944 2.388233 0.000000 8.528948 3.592776 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0.4778972 0.1405363 0.1257955 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= 604 RedAO= T EigKep= 1.14D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.65D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721451650073 -995.721451650 1 9.915452517384e+02 -5.852520132608e+03 2.099576256334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13021 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= 770000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.79% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.74D+02 5.13D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 6.04D+01 1.32D+00. 126 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 4.66D-01 4.96D-02. 126 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 1.99D-03 3.38D-03. 126 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 4.91D-06 1.73D-04. 111 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 6.63D-09 4.63D-06. 38 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 7.96D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 9.70D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.06D-15 Solved reduced A of dimension 782 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.159 5.259 232.474 8.294 1.831 166.340 391.453 22.722 342.929 3.507 8.330 263.750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35250.900S 2024-09-12T11:12:33.000 -24.65182 -14.34503 -14.34034 -14.30729 -14.30576 -14.30422 -10.28756 -10.28681 -10.25442 -10.25368 -10.21869 -10.18725 -10.18439 -10.18025 -10.17965 -10.17857 -10.17798 -10.17587 -10.17560 -10.17092 -10.16974 -10.16335 -1.18495 -1.03664 -0.97221 -0.93797 -0.89520 -0.87365 -0.86417 -0.82775 -0.77899 -0.77158 -0.75942 -0.71939 -0.70479 -0.68776 -0.66174 -0.65303 -0.62040 -0.60851 -0.59563 -0.58117 -0.56903 -0.55426 -0.52034 -0.51617 -0.49514 -0.48996 -0.48038 -0.47651 -0.46719 -0.46336 -0.45797 -0.44992 -0.43584 -0.42921 -0.42644 -0.41661 -0.41040 -0.40307 -0.40234 -0.39734 -0.38945 -0.38621 -0.38349 -0.36490 -0.35977 -0.35456 -0.35141 -0.34325 -0.33816 -0.33775 -0.33289 -0.32104 -0.27436 -0.26983 -0.26288 -0.25762 -0.24501 -0.23774 -0.03318 -0.02317 -0.01370 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23.83082 23.85177 23.87866 23.89623 23.91150 23.92165 23.92704 23.96320 23.97556 23.98095 23.98526 24.08391 24.10609 24.18811 35.52097 35.65429 35.67269 35.74609 35.75847 66.83991 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 40 41 42 F N N N N N C C 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 H H -0.137032 -0.128339 0.009951 -0.122233 -0.141409 -0.411718 0.462580 -0.689565 -1.035973 -0.015997 0.596674 -0.625460 0.023903 0.054617 0.489729 -0.945706 -0.199816 -0.391181 -0.228905 0.301649 0.080473 -0.373967 0.144395 0.203497 0.171828 0.161926 0.147015 0.148225 0.141160 0.304678 0.127744 0.115928 0.140125 0.144474 0.168241 0.164246 0.157362 0.171439 0.153786 0.274164 0.268569 0.118922 -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 22 F N N N N N C C C C C C C C C C C C C C C C -0.137032 0.176339 0.009951 -0.122233 -0.141409 0.131014 0.606975 -0.486068 -0.702220 -0.015997 0.596674 -0.189059 0.151647 0.170546 0.489729 -0.826784 -0.199816 0.061660 -0.228905 0.301649 0.244719 0.108621 -0.00000 1.03744619e+00 -3.82835112e-02 -8.28931231e-01 2.94158743e+02 5.25864959e+00 2.32474056e+02 8.29436417e+00 1.83061881e+00 1.66339914e+02 -3.4277 -0.9148 -0.0004 0.0003 0.0004 1.1939 13.7384 20.2858 28.0228 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7343 20.2775 28.0206 39.5872 46.9189 72.4107 110.3691 123.4118 141.1083 157.5057 179.1496 186.3578 197.7836 221.1994 242.9746 248.5220 258.5140 269.8749 291.8770 311.2988 345.0996 361.4808 371.2540 408.1759 439.1979 451.4402 476.0804 501.7461 530.0137 541.3424 554.7642 562.0726 596.2129 606.9955 645.7578 672.7995 723.9601 728.0240 734.4794 748.3270 776.1707 817.0408 838.3841 839.1689 863.2617 891.9628 907.7449 916.9314 941.2838 963.6129 967.9288 980.9193 1009.6610 1017.3924 1023.9059 1059.6781 1068.3448 1079.8209 1084.5658 1106.8694 1112.9221 1116.6036 1147.6472 1154.4034 1167.2803 1174.1037 1203.2805 1219.1457 1257.1295 1262.4690 1271.6371 1287.8101 1309.9818 1316.3228 1338.3318 1347.2968 1349.3803 1357.4257 1386.5637 1398.3651 1415.8415 1416.2924 1420.7984 1450.3461 1452.2185 1472.0172 1486.6477 1487.3666 1492.0501 1495.3952 1497.4794 1499.1465 1500.6874 1522.2203 1559.8851 1595.1943 1617.8069 1622.2089 1646.3261 1656.5699 2993.3996 3003.7267 3017.0580 3019.3208 3036.5449 3052.6590 3062.0538 3067.4996 3071.4499 3081.4512 3092.2802 3097.6760 3114.1573 3116.9428 3150.4455 3152.8827 3168.6090 3610.7389 3614.2462 3744.7085 5.0268 3.4101 5.1540 1.0519 3.5352 3.8876 4.5621 4.9866 3.9767 3.9158 9.3534 4.0260 3.7836 1.1467 1.1883 1.1840 2.9164 3.8397 3.7237 2.8543 3.5114 4.9925 3.0082 3.9099 3.0563 3.1500 3.3037 2.8601 1.6921 1.8740 1.0823 3.5368 5.7535 4.6000 4.9169 5.0367 7.1557 3.4430 4.0684 11.3697 4.5129 1.5695 2.8300 6.5345 2.2725 2.4540 1.4871 1.6533 1.8205 2.4289 1.3381 4.7937 3.3695 2.4191 1.6090 1.5492 3.5834 1.9124 2.7985 2.2417 2.2469 2.5953 2.3693 1.8520 1.4816 2.0294 1.7457 1.7971 2.0579 1.7167 3.9451 1.9093 1.6073 1.4631 1.4658 1.5750 2.2929 1.4111 1.4939 1.3168 1.2604 1.4592 1.7216 2.7398 2.7743 2.5649 1.0727 1.1097 1.0578 1.0613 1.1341 1.0859 1.1578 2.8618 4.1259 3.7202 5.7405 6.1410 1.9725 6.6076 1.0754 1.0762 1.0401 1.0358 1.0333 1.0832 1.0941 1.0863 1.0953 1.1018 1.1009 1.1024 1.1028 1.1031 1.0872 1.0903 1.0945 1.0451 1.0759 1.1064 0.0006 0.0008 0.0024 0.0010 0.0046 0.0120 0.0327 0.0447 0.0467 0.0572 0.1769 0.0824 0.0872 0.0331 0.0413 0.0431 0.1148 0.1648 0.1869 0.1630 0.2464 0.3844 0.2443 0.3838 0.3473 0.3782 0.4412 0.4242 0.2801 0.3236 0.1963 0.6583 1.2050 0.9986 1.2081 1.3433 2.2097 1.0752 1.2931 3.7513 1.6019 0.6173 1.1720 2.7112 0.9978 1.1503 0.7220 0.8190 0.9503 1.3288 0.7386 2.7176 2.0238 1.4753 0.9939 1.0249 2.4097 1.3138 1.9395 1.6181 1.6397 1.9065 1.8386 1.4541 1.1894 1.6483 1.4892 1.5738 1.9162 1.6120 3.7587 1.8656 1.6250 1.4937 1.5468 1.6845 2.4598 1.5319 1.6922 1.5171 1.4886 1.7245 2.0477 3.3955 3.4473 3.2745 1.3969 1.4465 1.3875 1.3982 1.4984 1.4378 1.5363 3.9070 5.9150 5.5776 8.8522 9.5215 3.1499 10.6835 5.6772 5.7207 5.5783 5.5633 5.6136 5.9474 6.0441 6.0226 6.0879 6.1640 6.2021 6.2322 6.3014 6.3144 6.3578 6.3856 6.4746 8.0279 8.2803 9.1412 0.8295 0.3221 1.0332 0.1746 0.6384 0.2695 4.9257 0.2981 0.2316 1.1896 4.7549 2.7820 1.7381 225.0604 0.2182 0.5870 2.8825 0.4290 0.6503 0.0998 3.9328 2.5798 0.7726 0.2213 4.3296 13.2902 3.5083 0.2186 44.7925 40.4059 4.2081 6.3642 2.8327 11.0895 18.4609 6.8276 1.6289 5.2818 1.4837 0.3949 0.3881 16.5531 6.4558 29.6375 5.3028 25.8498 1.2553 4.0926 3.1720 0.3968 0.8079 5.3487 21.9624 19.7722 0.4987 7.2598 33.5861 6.2219 39.1253 1.1859 11.4309 0.2910 64.5137 1.3293 6.6339 8.0321 21.5355 4.3565 2.6761 6.7006 29.2219 12.3813 21.7149 0.6390 19.2254 19.4933 6.3020 17.6962 11.6358 10.2321 0.6048 6.9063 22.9677 2.5482 193.5346 236.9978 11.1085 3.4715 7.7608 11.9335 10.2559 5.8670 6.6488 23.4092 595.2266 228.3079 1273.2775 127.2088 244.0549 4.2742 8.2672 34.2716 37.6034 30.5008 12.0386 8.9021 23.8358 11.5310 18.6428 41.5361 28.0196 16.7681 19.6809 16.2098 9.5594 11.3266 26.3954 104.1508 46.4994 60.5098 0.17 -0.14 0.19 -0.01 0.07 -0.09 0.02 0.03 -0.03 -0.01 0.06 -0.06 0.02 0.00 0.01 -0.00 0.04 -0.03 0.07 0.03 -0.10 0.01 0.05 -0.08 0.07 0.00 -0.06 -0.02 0.02 -0.02 0.02 -0.01 -0.01 0.09 0.05 -0.15 -0.07 0.02 0.02 0.00 -0.04 0.04 -0.08 -0.01 0.08 -0.05 -0.04 0.09 0.00 0.05 -0.06 -0.14 -0.01 0.13 0.03 0.00 0.01 0.00 0.03 -0.02 0.03 -0.03 0.05 -0.19 -0.12 0.04 0.09 0.00 -0.09 -0.02 0.08 -0.10 0.06 0.02 -0.08 0.11 -0.03 -0.06 0.07 0.08 -0.17 0.09 0.07 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oldchk=opt-b3lyp-pople.chk #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 indaziflam CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 14 14 14 12 12 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 1 1 18.9984033 14.0030740 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 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 1.0078250 1.0078250 1 2 2 2 2 2 0 0 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 1 1 6.7500000 4.5500000 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 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 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 626 A 604 A 604 952 626 80 80 1765.7167611065 42 42 42 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 -0.0395882211 0.000000 5.822888 0.000000 3.545151 2.322892 0.000000 4.891341 2.293953 2.388762 0.000000 2.722153 4.039296 2.376624 2.392746 0.000000 4.864214 4.595561 4.027437 2.302657 2.301668 0.000000 7.067336 2.529250 3.728123 4.548998 5.832736 6.738487 0.000000 6.302006 1.451622 2.848207 3.676125 5.035088 5.951965 1.556079 0.000000 8.229877 3.731623 4.989292 5.933716 7.230317 8.182801 1.548131 2.441287 0.000000 7.535244 2.479596 4.174872 4.711611 6.292743 6.997620 2.402770 1.513944 2.388233 0.000000 8.528948 3.592776 5.196255 5.883163 7.414539 8.185816 2.398096 2.385729 1.511520 1.396543 0.000000 6.438833 3.285527 3.557627 4.789735 5.513743 6.725170 1.524394 2.585559 2.597505 3.769813 3.771548 0.000000 7.946051 3.069524 4.765132 4.970333 6.649736 7.134147 3.749956 2.616196 3.710321 1.388366 2.427495 5.092240 0.000000 9.764559 4.798283 6.481503 7.049704 8.673230 9.340095 3.751542 3.699626 2.630467 2.407743 1.389631 5.106503 2.803915 0.000000 9.270253 4.427911 6.151852 6.313021 8.037089 8.437257 4.745124 3.864132 4.304288 2.412948 2.809174 6.162159 1.401674 2.442402 0.000000 10.083505 5.119155 6.872057 7.218836 8.932208 9.438038 4.722170 4.261169 3.861885 2.760616 2.403715 6.144909 2.409554 1.397246 1.400744 0.000000 4.619103 1.353014 1.348948 1.344810 2.686392 3.497935 3.465579 2.496957 4.807360 3.698934 4.829770 3.704456 4.170989 6.068380 5.566321 6.360750 0.000000 9.995412 5.452473 7.095369 7.013332 8.742330 8.941255 6.167909 5.144259 5.812427 3.800863 4.319121 7.569756 2.529289 3.825550 1.510305 2.532350 6.455264 0.000000 2.396587 3.500371 1.333856 2.669742 1.324283 3.475207 4.973082 4.178542 6.276704 5.488641 6.529856 4.579253 5.979315 7.810045 7.365901 8.159114 2.253292 8.198258 0.000000 4.050252 3.484991 2.673289 1.335337 1.352961 1.354287 5.579429 4.748784 7.007527 5.884541 7.057688 5.535338 6.136351 8.261150 7.494959 8.437579 2.253967 8.133841 2.242103 0.000000 1.399462 4.723767 2.401718 4.184821 2.442825 4.743898 5.719826 5.063860 6.880299 6.368832 7.274421 5.047857 6.938083 8.549317 8.276844 8.979757 3.626607 9.149029 1.516547 3.650749 0.000000 2.375723 5.337669 3.189790 4.907066 3.260349 5.410308 5.808293 5.553682 6.995113 6.980243 7.681809 4.782162 7.777423 9.019334 9.114621 9.649289 4.340234 10.139832 2.505335 4.396608 1.521531 0.000000 7.620652 2.606729 4.201342 4.448083 6.037589 6.582914 1.097901 2.141117 2.150950 2.792944 2.798285 2.151183 3.998379 4.013565 4.937368 4.921671 3.621930 6.300788 5.382985 5.567871 6.313188 6.369540 0.000000 5.579579 2.051600 2.406820 3.909657 4.758745 6.058107 2.178953 1.093948 2.899790 2.149699 2.953409 2.689799 3.080227 4.212645 4.315749 4.747784 2.588723 5.531908 3.702864 4.758172 4.337734 4.901819 3.028320 0.000000 8.081496 4.320144 5.127292 6.462707 7.449411 8.669446 2.183931 2.918514 1.098282 2.974430 2.154189 2.711734 4.242568 3.094801 4.805477 4.321534 5.226318 6.294229 6.362787 7.418733 6.730150 6.789790 3.044754 2.974573 0.000000 9.140629 4.529229 5.892784 6.660807 8.046147 8.872694 2.214202 3.387515 1.093288 3.268174 2.190382 3.070576 4.512499 2.928852 4.927133 4.265572 5.628882 6.419614 7.150810 7.759577 7.770171 7.748503 2.407179 3.946484 1.762179 0.000000 6.058634 3.739041 3.521680 5.229357 5.601340 7.120833 2.168264 2.853280 2.858416 3.986717 3.984244 1.094432 5.270231 5.277457 6.321520 6.301258 4.017360 7.717550 4.490372 5.848627 4.663296 4.401248 3.067151 2.533857 2.549979 3.491124 0.000000 5.747802 3.042101 2.977061 4.052204 4.630347 5.805741 2.170712 2.838687 3.536666 4.237497 4.525610 1.092861 5.440206 5.899902 6.641765 6.812750 3.116368 7.960536 3.824386 4.661891 4.397563 4.071376 2.499399 2.929369 3.747182 4.023234 1.764929 0.000000 7.304674 4.228465 4.589506 5.667891 6.395959 7.513941 2.173202 3.533189 2.879015 4.541185 4.266399 1.093928 5.906160 5.492650 6.860385 6.663740 4.687039 8.312897 5.525022 6.397311 5.922220 5.440773 2.501709 3.734039 2.978256 2.965868 1.771826 1.770921 0.000000 6.616839 1.009825 3.210402 2.404529 4.557956 4.617127 2.961146 2.127296 4.069889 2.710930 3.774792 3.904534 3.088074 4.837918 4.327972 5.048477 2.005758 5.252396 4.258251 3.728926 5.589179 6.186101 2.670673 2.952964 4.841860 4.713489 4.525586 3.662548 4.710155 0.000000 7.395993 2.881018 4.396287 4.375714 6.023442 6.396729 4.264151 2.888282 4.534947 2.149025 3.408246 5.473152 1.086026 3.889868 2.162249 3.399685 3.740837 2.739611 5.481632 5.468466 6.520492 7.511045 4.480093 3.228659 5.039378 5.391889 5.640915 5.625344 6.385510 2.885734 0.000000 10.592333 5.707993 7.335882 7.980470 9.569963 10.278299 4.288404 4.541530 2.925727 3.398086 2.156464 5.521223 3.889079 1.085223 3.420727 2.156200 6.975660 4.687818 8.667326 9.188298 9.334184 9.686858 4.523827 5.024111 3.258568 2.882883 5.677637 6.417985 5.719292 5.749253 4.975060 0.000000 10.857770 6.430349 8.017134 8.071881 9.742176 10.016287 6.900347 5.974833 6.337791 4.556529 4.830949 8.300202 3.406628 4.065315 2.164059 2.681296 7.454512 1.092454 9.136986 9.184167 10.005891 10.985718 7.082509 6.303900 6.729541 6.879767 8.385868 8.783539 8.993749 6.271356 3.744262 4.750068 0.000000 9.428943 5.409230 6.789782 6.742226 8.295854 8.537753 6.456325 5.233454 6.268416 4.071520 4.837338 7.758855 2.710160 4.564124 2.162878 3.380205 6.228698 1.092907 7.787118 7.750303 8.699284 9.808284 6.673748 5.465217 6.668544 7.003956 7.826187 8.056343 8.601361 5.301608 2.532978 5.495987 1.768639 0.000000 10.456310 5.645645 7.473988 7.041182 8.954937 8.874597 6.511929 5.544745 6.267804 4.261824 4.804582 7.961626 3.017460 4.332096 2.159273 3.085912 6.661971 1.095589 8.548018 8.197979 9.627357 10.606354 6.463239 6.084667 6.893751 6.778267 8.242465 8.279711 8.668508 5.252801 3.110332 5.162394 1.764261 1.763292 0.000000 2.013537 4.727003 2.514188 4.640420 3.267431 5.523398 5.540771 4.802753 6.510519 5.979740 6.837218 4.958809 6.524110 8.046464 7.794501 8.456948 3.837154 8.668892 2.128275 4.337634 1.092977 2.169352 6.282998 3.910278 6.235530 7.462751 4.389715 4.526808 5.880222 5.671627 6.167021 8.814394 9.451826 8.202406 9.252103 0.000000 2.620887 6.301133 4.125203 5.961034 4.200497 6.384830 6.596920 6.379849 7.659315 7.756496 8.388250 5.495030 8.559870 9.694128 9.857445 10.348737 5.350161 10.883998 3.450674 5.411823 2.152893 1.091744 7.243058 5.626141 7.319365 8.411056 4.956460 4.904798 6.082764 7.188697 8.320982 10.315953 11.679167 10.524812 11.419176 2.499944 0.000000 2.645211 5.658523 3.626864 4.852986 3.063872 4.969609 6.280339 6.084553 7.589697 7.557569 8.296728 5.242549 8.341579 9.661741 9.713284 10.286518 4.560004 10.715335 2.747277 4.160120 2.151714 1.092170 6.682277 5.580239 7.499594 8.276272 5.055793 4.372839 5.820955 6.394911 8.023044 10.342928 11.615272 10.392192 11.091396 3.067169 1.779414 0.000000 3.320096 4.850805 2.973186 4.818260 3.678194 5.705943 4.926020 4.886320 6.079922 6.334407 6.896140 3.780776 7.273478 8.247795 8.580504 8.988942 4.063989 9.715825 2.747195 4.587549 2.153707 1.092333 5.513121 4.285898 5.861035 6.775466 3.394807 3.131285 4.382094 5.712703 7.145626 8.847997 10.537251 9.491961 10.188477 2.508683 1.778640 1.780475 0.000000 4.655395 5.474251 4.585808 3.206818 2.464286 1.006046 7.571144 6.778573 9.023898 7.863431 9.062395 7.438317 7.990105 10.233631 9.301358 10.327228 4.286859 9.768646 3.772519 2.036478 4.812579 5.464157 7.476764 6.775914 9.443568 9.738563 7.753410 6.482775 8.223345 5.574335 7.217168 11.176141 10.833368 9.298326 9.732419 5.670636 6.345861 4.925714 5.932295 0.000000 5.821746 4.700823 4.611681 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8001,.2067,2.0918;.2075,-.4528,-.8056;-1.7054,.1561,.3631;-1.7294,-1.5935,-1.2631;-3.7374,-.9796,-.1158;-3.7246,-2.6625,-1.686;1.2813,1.8141,-1.1301;1.0511,.5731,-.22;2.6497,2.365,-.6603;2.4591,.1003,.0736;3.3707,1.129,-.1732;.1332,2.8169,-1.1188;2.8775,-1.1365,.5456;4.7242,.9166,.0593;4.2405,-1.3673,.7772;5.1475,-.3286,.5311;-1.1117,-.6272,-.5608;4.7205,-2.7188,1.2505;-3.0078,-.0805,.5269;-3.0321,-1.7225,-.9996;-3.7014,.8463,1.5066;-4.1834,2.113,.8152;1.4123,1.428,-2.1495;.5616,.8881,.7063;2.5069,3.0729,.1671;3.1848,2.899,-1.4501;-.024,3.2139,-.1111;-.8004,2.3469,-1.438;.3376,3.6579,-1.7879;.5947,-1.0382,-1.5317;2.1511,-1.9221,.7319;5.4489,1.7029,-.1258;5.6727,-2.6421,1.7806;3.9957,-3.186,1.9219;4.8687,-3.3993,.4048;-2.9991,1.0802,2.3108;-4.6763,2.7655,1.5385;-4.8918,1.855,.0249;-3.3346,2.6431,.3773;-4.6758,-2.8499,-1.4174;-3.2258,-3.3085,-2.2737;6.2049,-.4985,.7082; 0.4778972 0.1405363 0.1257955 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= 604 RedAO= T EigKep= 1.14D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.65D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721451650224 -995.721451650 1 9.915452550366e+02 -5.852520137081e+03 2.099576257509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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. PT224.700S 2024-09-12T11:13:01.000 -24.65182 -14.34503 -14.34034 -14.30729 -14.30576 -14.30423 -10.28756 -10.28681 -10.25442 -10.25368 -10.21869 -10.18725 -10.18439 -10.18025 -10.17965 -10.17857 -10.17798 -10.17587 -10.17560 -10.17092 -10.16974 -10.16335 -1.18495 -1.03664 -0.97221 -0.93797 -0.89520 -0.87365 -0.86417 -0.82775 -0.77899 -0.77158 -0.75942 -0.71939 -0.70479 -0.68776 -0.66174 -0.65303 -0.62040 -0.60851 -0.59563 -0.58117 -0.56903 -0.55426 -0.52034 -0.51617 -0.49514 -0.48996 -0.48038 -0.47651 -0.46719 -0.46336 -0.45797 -0.44992 -0.43584 -0.42921 -0.42644 -0.41661 -0.41040 -0.40307 -0.40234 -0.39734 -0.38945 -0.38621 -0.38349 -0.36490 -0.35977 -0.35456 -0.35141 -0.34325 -0.33816 -0.33775 -0.33289 -0.32104 -0.27436 -0.26983 -0.26288 -0.25762 -0.24501 -0.23774 -0.03318 -0.02317 -0.01370 -0.00750 -0.00383 0.00375 0.00625 0.01315 0.01589 0.02373 0.02783 0.03595 0.03737 0.03949 0.04251 0.04802 0.04967 0.05505 0.05989 0.06305 0.06556 0.06892 0.07555 0.07753 0.08197 0.08524 0.08854 0.09189 0.09665 0.09960 0.10070 0.10767 0.11048 0.11237 0.11722 0.12137 0.12619 0.12763 0.13012 0.13201 0.13615 0.13847 0.14166 0.14571 0.15194 0.15438 0.15741 0.15870 0.16229 0.16482 0.16822 0.16954 0.17416 0.17482 0.17914 0.18293 0.18551 0.18720 0.18920 0.19292 0.19610 0.20057 0.20172 0.20634 0.20757 0.20903 0.21341 0.21583 0.21669 0.22161 0.22626 0.22844 0.22917 0.23298 0.23594 0.23746 0.23872 0.24175 0.24548 0.24893 0.25064 0.25133 0.25349 0.25614 0.26182 0.26286 0.26571 0.26813 0.27159 0.27599 0.27701 0.27993 0.28134 0.28954 0.29218 0.29457 0.29998 0.30425 0.30636 0.30883 0.31312 0.31551 0.31616 0.32582 0.33025 0.33449 0.33874 0.33956 0.34235 0.34582 0.35196 0.35460 0.35891 0.36463 0.36903 0.37387 0.37586 0.38145 0.38841 0.39290 0.40021 0.40405 0.40459 0.41318 0.41584 0.42897 0.43128 0.43836 0.45135 0.45224 0.45463 0.45999 0.47128 0.47701 0.48110 0.48884 0.49798 0.49957 0.50499 0.51769 0.52275 0.52648 0.54156 0.54845 0.56022 0.56183 0.56666 0.56699 0.57589 0.58324 0.58771 0.58950 0.59685 0.60091 0.60930 0.61965 0.63206 0.63696 0.64226 0.65072 0.65492 0.65587 0.65750 0.66771 0.67312 0.67486 0.67798 0.68319 0.68776 0.68990 0.69612 0.70174 0.70524 0.71024 0.71467 0.71873 0.72053 0.72537 0.72811 0.73097 0.73974 0.74581 0.75036 0.75728 0.76561 0.77709 0.78080 0.78372 0.78955 0.79267 0.80192 0.81292 0.82167 0.83062 0.83907 0.84382 0.84926 0.85466 0.86136 0.87448 0.88006 0.88643 0.90406 0.90845 0.91525 0.92009 0.92741 0.93316 0.93567 0.94657 0.95335 0.95587 0.95898 0.95954 0.96950 0.97724 0.98317 0.99146 0.99796 1.00896 1.01821 1.03060 1.03747 1.04322 1.05110 1.05328 1.06371 1.07330 1.08023 1.08890 1.09662 1.11272 1.11875 1.12294 1.14528 1.16498 1.18562 1.19461 1.19990 1.22663 1.23610 1.25688 1.27803 1.29188 1.29716 1.30863 1.32008 1.32827 1.33523 1.35045 1.36345 1.36693 1.37412 1.38654 1.39266 1.40284 1.41671 1.42022 1.43738 1.44757 1.45395 1.46254 1.47957 1.48267 1.49999 1.50452 1.51034 1.51391 1.52373 1.52491 1.53241 1.53505 1.54295 1.55000 1.55558 1.56050 1.56701 1.57897 1.58882 1.59452 1.59934 1.59983 1.60922 1.61030 1.61867 1.62245 1.62889 1.63774 1.64431 1.65320 1.66332 1.66815 1.67419 1.68282 1.69152 1.69480 1.71133 1.71392 1.72020 1.73089 1.73854 1.74084 1.74550 1.75514 1.76632 1.77349 1.78719 1.79442 1.80354 1.81705 1.81995 1.82814 1.83974 1.84418 1.86617 1.88143 1.88486 1.89805 1.90419 1.91251 1.93046 1.93674 1.95065 1.96586 1.97048 1.98141 1.98708 2.00084 2.00499 2.02102 2.02734 2.03562 2.04836 2.07037 2.07394 2.08770 2.09211 2.09819 2.11848 2.12736 2.14107 2.15627 2.16419 2.16767 2.18168 2.18554 2.19451 2.20420 2.21209 2.23582 2.23775 2.25116 2.25805 2.28256 2.29569 2.30806 2.31627 2.32591 2.33934 2.34597 2.38181 2.38639 2.39665 2.40183 2.41594 2.43399 2.44201 2.45878 2.47233 2.48302 2.49381 2.50190 2.51056 2.53377 2.54018 2.54827 2.55512 2.55788 2.55946 2.56864 2.57128 2.58852 2.59098 2.59468 2.60798 2.61975 2.62249 2.63386 2.63853 2.65478 2.65566 2.66259 2.67061 2.68134 2.70200 2.70923 2.71969 2.72156 2.73213 2.74491 2.74754 2.76224 2.77536 2.78129 2.79100 2.80561 2.80918 2.81814 2.83053 2.84570 2.84976 2.85597 2.86447 2.87276 2.88237 2.88240 2.90187 2.90802 2.91230 2.91821 2.92434 2.93686 2.94108 2.95326 2.96325 2.97621 3.00025 3.00936 3.03254 3.07480 3.08171 3.09232 3.10441 3.11744 3.13528 3.15602 3.16848 3.21033 3.23675 3.25069 3.30674 3.32298 3.36274 3.39954 3.40731 3.45263 3.46731 3.47572 3.54069 3.59154 3.61398 3.63481 3.64460 3.68017 3.68965 3.70842 3.73554 3.76386 3.78601 3.79810 3.80313 3.80496 3.82213 3.82640 3.82797 3.83476 3.85519 3.87395 3.92605 3.95600 3.96398 3.96950 3.97791 4.00743 4.02989 4.05496 4.15080 4.18547 4.19907 4.26241 4.28891 4.35746 4.37026 4.39796 4.41231 4.47046 4.52263 4.77807 4.78227 4.83578 4.86355 4.87442 4.91403 5.16020 5.29478 5.30165 6.39739 6.45698 6.66427 23.58143 23.77704 23.83082 23.85177 23.87866 23.89623 23.91150 23.92165 23.92704 23.96320 23.97556 23.98095 23.98526 24.08391 24.10609 24.18811 35.52097 35.65429 35.67269 35.74609 35.75847 66.83991 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 40 41 42 F N N N N N C C 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 H H -0.137033 -0.128339 0.009952 -0.122233 -0.141410 -0.411719 0.462581 -0.689564 -1.035973 -0.015997 0.596675 -0.625460 0.023903 0.054617 0.489729 -0.945706 -0.199816 -0.391181 -0.228905 0.301649 0.080473 -0.373967 0.144394 0.203497 0.171828 0.161926 0.147016 0.148225 0.141160 0.304678 0.127744 0.115928 0.140125 0.144475 0.168241 0.164246 0.157362 0.171439 0.153786 0.274164 0.268569 0.118922 -0.00000 2.6369 -0.0973 -2.1069 3.3767 -135.4495 -116.6754 -132.4456 2.0200 9.7448 3.8236 -7.2593 11.5148 -4.2554 2.0200 9.7448 3.8236 47.1169 -33.4749 -1.1728 -45.9130 -22.0842 -46.6654 -14.5252 -8.5388 -12.6493 -35.7111 -8628.3057 -2129.9973 -949.2232 93.1261 302.1013 136.6749 93.6220 -39.8639 42.4449 -1546.2686 -1683.5411 -469.6740 80.4092 45.4111 24.3221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction indaziflam CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7214517 RMSD=8.276e-09 Dipole=-1.0108042,-0.1418548,0.8503196 Quadrupole=-4.8581406,8.8038898,-3.9457492,-2.6122821,7.1824536,-1.513398 PG=C01 [X(C16H20F1N5)] 0 4.7079257293 0.5539297131 -2.1768437865 0 -0.1894819179 -0.5103677211 0.7877296997 0 1.6687407045 0.2568870455 -0.375951471 0 1.7936241475 -1.6220436719 1.0938135971 0 3.7473399253 -0.8485465758 -0.050708447 0 3.8316925691 -2.657566968 1.3698567999 0 -1.3208392407 1.684931679 1.3334357185 0 -1.0805694636 0.5334168206 0.3147775583 0 -2.7185211279 2.2287600719 0.9494493044 0 -2.4817285263 0.0415772914 0.0200323976 0 -3.4161938209 1.0156372678 0.3782403029 0 -0.204315982 2.7218848488 1.3768056114 0 -2.8765416206 -1.1638564662 -0.5444259243 0 -4.768951264 0.7796891134 0.1650480108 0 -4.2382599166 -1.4184260994 -0.7579822066 0 -5.1684279508 -0.434289197 -0.3997274595 0 1.1265440347 -0.6204965419 0.4934629837 0 -4.6912330547 -2.740001697 -1.331805333 0 2.9722960195 0.0774381438 -0.594385281 0 3.0912315115 -1.6859851131 0.7851869969 0 3.6083686366 1.1057323242 -1.5097745672 0 4.0723168238 2.3245137166 -0.725950154 0 -1.409970187 1.2100289666 2.3192907194 0 -0.6284148052 0.9412001449 -0.5940624275 0 -2.6216748152 3.0083018133 0.1818827672 0 -3.2457930676 2.6764954021 1.79608702 0 -0.0890991668 3.2074489402 0.4027760917 0 0.7520588763 2.2572214337 1.62935436 0 -0.4139935092 3.4963006706 2.1204418021 0 -0.537132365 -1.1672900551 1.4713509184 0 -2.1327273404 -1.9069186896 -0.8165487265 0 -5.5111870011 1.5235784547 0.4360176579 0 -5.6605471094 -2.6498075994 -1.8275379515 0 -3.9728790112 -3.1250550889 -2.05991664 0 -4.7937160533 -3.493987203 -0.5435674298 0 2.8758195709 1.3838142458 -2.2717726148 0 4.5236990336 3.0514768701 -1.4039500112 0 4.8112560301 2.0238041806 0.0199574228 0 3.2212918972 2.7878194085 -0.221672337 0 4.7797672867 -2.7906052459 1.0606907467 0 3.3701969038 -3.3667478512 1.9135718086 0 -6.2249762603 -0.6228277228 -0.5620959079 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7079,.5539,-2.1768;-.1895,-.5104,.7877;1.6687,.2569,-.376;1.7936,-1.622,1.0938;3.7473,-.8485,-.0507;3.8317,-2.6576,1.3699;-1.3208,1.6849,1.3334;-1.0806,.5334,.3148;-2.7185,2.2288,.9494;-2.4817,.0416,.02;-3.4162,1.0156,.3782;-.2043,2.7219,1.3768;-2.8765,-1.1639,-.5444;-4.769,.7797,.165;-4.2383,-1.4184,-.758;-5.1684,-.4343,-.3997;1.1265,-.6205,.4935;-4.6912,-2.74,-1.3318;2.9723,.0774,-.5944;3.0912,-1.686,.7852;3.6084,1.1057,-1.5098;4.0723,2.3245,-.7259;-1.41,1.21,2.3193;-.6284,.9412,-.5941;-2.6217,3.0083,.1819;-3.2458,2.6765,1.7961;-.0891,3.2074,.4028;.7521,2.2572,1.6294;-.414,3.4963,2.1204;-.5371,-1.1673,1.4714;-2.1327,-1.9069,-.8165;-5.5112,1.5236,.436;-5.6605,-2.6498,-1.8275;-3.9729,-3.1251,-2.0599;-4.7937,-3.494,-.5436;2.8758,1.3838,-2.2718;4.5237,3.0515,-1.404;4.8113,2.0238,.02;3.2213,2.7878,-.2217;4.7798,-2.7906,1.0607;3.3702,-3.3667,1.9136;-6.225,-.6228,-.5621; oldchk=opt-b3lyp-pople.chk #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 indaziflam CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 14 14 14 12 12 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 1 1 18.9984033 14.0030740 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 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 1.0078250 1.0078250 1 2 2 2 2 2 0 0 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 1 1 6.7500000 4.5500000 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 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 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 626 A 604 A 604 952 626 80 80 1765.7167611065 42 42 42 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 -0.0395882211 0.000000 5.822888 0.000000 3.545151 2.322892 0.000000 4.891341 2.293953 2.388762 0.000000 2.722153 4.039296 2.376624 2.392746 0.000000 4.864214 4.595561 4.027437 2.302657 2.301668 0.000000 7.067336 2.529250 3.728123 4.548998 5.832736 6.738487 0.000000 6.302006 1.451622 2.848207 3.676125 5.035088 5.951965 1.556079 0.000000 8.229877 3.731623 4.989292 5.933716 7.230317 8.182801 1.548131 2.441287 0.000000 7.535244 2.479596 4.174872 4.711611 6.292743 6.997620 2.402770 1.513944 2.388233 0.000000 8.528948 3.592776 5.196255 5.883163 7.414539 8.185816 2.398096 2.385729 1.511520 1.396543 0.000000 6.438833 3.285527 3.557627 4.789735 5.513743 6.725170 1.524394 2.585559 2.597505 3.769813 3.771548 0.000000 7.946051 3.069524 4.765132 4.970333 6.649736 7.134147 3.749956 2.616196 3.710321 1.388366 2.427495 5.092240 0.000000 9.764559 4.798283 6.481503 7.049704 8.673230 9.340095 3.751542 3.699626 2.630467 2.407743 1.389631 5.106503 2.803915 0.000000 9.270253 4.427911 6.151852 6.313021 8.037089 8.437257 4.745124 3.864132 4.304288 2.412948 2.809174 6.162159 1.401674 2.442402 0.000000 10.083505 5.119155 6.872057 7.218836 8.932208 9.438038 4.722170 4.261169 3.861885 2.760616 2.403715 6.144909 2.409554 1.397246 1.400744 0.000000 4.619103 1.353014 1.348948 1.344810 2.686392 3.497935 3.465579 2.496957 4.807360 3.698934 4.829770 3.704456 4.170989 6.068380 5.566321 6.360750 0.000000 9.995412 5.452473 7.095369 7.013332 8.742330 8.941255 6.167909 5.144259 5.812427 3.800863 4.319121 7.569756 2.529289 3.825550 1.510305 2.532350 6.455264 0.000000 2.396587 3.500371 1.333856 2.669742 1.324283 3.475207 4.973082 4.178542 6.276704 5.488641 6.529856 4.579253 5.979315 7.810045 7.365901 8.159114 2.253292 8.198258 0.000000 4.050252 3.484991 2.673289 1.335337 1.352961 1.354287 5.579429 4.748784 7.007527 5.884541 7.057688 5.535338 6.136351 8.261150 7.494959 8.437579 2.253967 8.133841 2.242103 0.000000 1.399462 4.723767 2.401718 4.184821 2.442825 4.743898 5.719826 5.063860 6.880299 6.368832 7.274421 5.047857 6.938083 8.549317 8.276844 8.979757 3.626607 9.149029 1.516547 3.650749 0.000000 2.375723 5.337669 3.189790 4.907066 3.260349 5.410308 5.808293 5.553682 6.995113 6.980243 7.681809 4.782162 7.777423 9.019334 9.114621 9.649289 4.340234 10.139832 2.505335 4.396608 1.521531 0.000000 7.620652 2.606729 4.201342 4.448083 6.037589 6.582914 1.097901 2.141117 2.150950 2.792944 2.798285 2.151183 3.998379 4.013565 4.937368 4.921671 3.621930 6.300788 5.382985 5.567871 6.313188 6.369540 0.000000 5.579579 2.051600 2.406820 3.909657 4.758745 6.058107 2.178953 1.093948 2.899790 2.149699 2.953409 2.689799 3.080227 4.212645 4.315749 4.747784 2.588723 5.531908 3.702864 4.758172 4.337734 4.901819 3.028320 0.000000 8.081496 4.320144 5.127292 6.462707 7.449411 8.669446 2.183931 2.918514 1.098282 2.974430 2.154189 2.711734 4.242568 3.094801 4.805477 4.321534 5.226318 6.294229 6.362787 7.418733 6.730150 6.789790 3.044754 2.974573 0.000000 9.140629 4.529229 5.892784 6.660807 8.046147 8.872694 2.214202 3.387515 1.093288 3.268174 2.190382 3.070576 4.512499 2.928852 4.927133 4.265572 5.628882 6.419614 7.150810 7.759577 7.770171 7.748503 2.407179 3.946484 1.762179 0.000000 6.058634 3.739041 3.521680 5.229357 5.601340 7.120833 2.168264 2.853280 2.858416 3.986717 3.984244 1.094432 5.270231 5.277457 6.321520 6.301258 4.017360 7.717550 4.490372 5.848627 4.663296 4.401248 3.067151 2.533857 2.549979 3.491124 0.000000 5.747802 3.042101 2.977061 4.052204 4.630347 5.805741 2.170712 2.838687 3.536666 4.237497 4.525610 1.092861 5.440206 5.899902 6.641765 6.812750 3.116368 7.960536 3.824386 4.661891 4.397563 4.071376 2.499399 2.929369 3.747182 4.023234 1.764929 0.000000 7.304674 4.228465 4.589506 5.667891 6.395959 7.513941 2.173202 3.533189 2.879015 4.541185 4.266399 1.093928 5.906160 5.492650 6.860385 6.663740 4.687039 8.312897 5.525022 6.397311 5.922220 5.440773 2.501709 3.734039 2.978256 2.965868 1.771826 1.770921 0.000000 6.616839 1.009825 3.210402 2.404529 4.557956 4.617127 2.961146 2.127296 4.069889 2.710930 3.774792 3.904534 3.088074 4.837918 4.327972 5.048477 2.005758 5.252396 4.258251 3.728926 5.589179 6.186101 2.670673 2.952964 4.841860 4.713489 4.525586 3.662548 4.710155 0.000000 7.395993 2.881018 4.396287 4.375714 6.023442 6.396729 4.264151 2.888282 4.534947 2.149025 3.408246 5.473152 1.086026 3.889868 2.162249 3.399685 3.740837 2.739611 5.481632 5.468466 6.520492 7.511045 4.480093 3.228659 5.039378 5.391889 5.640915 5.625344 6.385510 2.885734 0.000000 10.592333 5.707993 7.335882 7.980470 9.569963 10.278299 4.288404 4.541530 2.925727 3.398086 2.156464 5.521223 3.889079 1.085223 3.420727 2.156200 6.975660 4.687818 8.667326 9.188298 9.334184 9.686858 4.523827 5.024111 3.258568 2.882883 5.677637 6.417985 5.719292 5.749253 4.975060 0.000000 10.857770 6.430349 8.017134 8.071881 9.742176 10.016287 6.900347 5.974833 6.337791 4.556529 4.830949 8.300202 3.406628 4.065315 2.164059 2.681296 7.454512 1.092454 9.136986 9.184167 10.005891 10.985718 7.082509 6.303900 6.729541 6.879767 8.385868 8.783539 8.993749 6.271356 3.744262 4.750068 0.000000 9.428943 5.409230 6.789782 6.742226 8.295854 8.537753 6.456325 5.233454 6.268416 4.071520 4.837338 7.758855 2.710160 4.564124 2.162878 3.380205 6.228698 1.092907 7.787118 7.750303 8.699284 9.808284 6.673748 5.465217 6.668544 7.003956 7.826187 8.056343 8.601361 5.301608 2.532978 5.495987 1.768639 0.000000 10.456310 5.645645 7.473988 7.041182 8.954937 8.874597 6.511929 5.544745 6.267804 4.261824 4.804582 7.961626 3.017460 4.332096 2.159273 3.085912 6.661971 1.095589 8.548018 8.197979 9.627357 10.606354 6.463239 6.084667 6.893751 6.778267 8.242465 8.279711 8.668508 5.252801 3.110332 5.162394 1.764261 1.763292 0.000000 2.013537 4.727003 2.514188 4.640420 3.267431 5.523398 5.540771 4.802753 6.510519 5.979740 6.837218 4.958809 6.524110 8.046464 7.794501 8.456948 3.837154 8.668892 2.128275 4.337634 1.092977 2.169352 6.282998 3.910278 6.235530 7.462751 4.389715 4.526808 5.880222 5.671627 6.167021 8.814394 9.451826 8.202406 9.252103 0.000000 2.620887 6.301133 4.125203 5.961034 4.200497 6.384830 6.596920 6.379849 7.659315 7.756496 8.388250 5.495030 8.559870 9.694128 9.857445 10.348737 5.350161 10.883998 3.450674 5.411823 2.152893 1.091744 7.243058 5.626141 7.319365 8.411056 4.956460 4.904798 6.082764 7.188697 8.320982 10.315953 11.679167 10.524812 11.419176 2.499944 0.000000 2.645211 5.658523 3.626864 4.852986 3.063872 4.969609 6.280339 6.084553 7.589697 7.557569 8.296728 5.242549 8.341579 9.661741 9.713284 10.286518 4.560004 10.715335 2.747277 4.160120 2.151714 1.092170 6.682277 5.580239 7.499594 8.276272 5.055793 4.372839 5.820955 6.394911 8.023044 10.342928 11.615272 10.392192 11.091396 3.067169 1.779414 0.000000 3.320096 4.850805 2.973186 4.818260 3.678194 5.705943 4.926020 4.886320 6.079922 6.334407 6.896140 3.780776 7.273478 8.247795 8.580504 8.988942 4.063989 9.715825 2.747195 4.587549 2.153707 1.092333 5.513121 4.285898 5.861035 6.775466 3.394807 3.131285 4.382094 5.712703 7.145626 8.847997 10.537251 9.491961 10.188477 2.508683 1.778640 1.780475 0.000000 4.655395 5.474251 4.585808 3.206818 2.464286 1.006046 7.571144 6.778573 9.023898 7.863431 9.062395 7.438317 7.990105 10.233631 9.301358 10.327228 4.286859 9.768646 3.772519 2.036478 4.812579 5.464157 7.476764 6.775914 9.443568 9.738563 7.753410 6.482775 8.223345 5.574335 7.217168 11.176141 10.833368 9.298326 9.732419 5.670636 6.345861 4.925714 5.932295 0.000000 5.821746 4.700823 4.611681 2.490297 3.215894 1.005754 6.918225 6.129988 8.325367 7.031871 8.222995 7.080728 7.065142 9.300323 8.295889 9.319806 3.820024 8.712746 4.279088 2.043536 5.637296 6.312726 6.630346 6.390269 8.918662 8.961357 7.580851 6.210029 7.839919 4.505596 6.314019 10.245850 9.801237 8.352712 8.526617 6.350540 7.316429 5.892409 6.516144 1.745347 0.000000 11.113978 6.185618 7.944767 8.248541 9.987971 10.440747 5.741895 5.345159 4.765664 3.846064 3.384975 7.155054 3.391908 2.148441 2.149044 1.085451 7.426915 2.725297 9.223949 9.472972 10.028992 10.712045 5.903053 5.811085 5.169370 5.032106 7.297327 7.859781 7.611225 6.064892 4.296526 2.472405 2.455315 3.684637 3.208178 9.474919 11.390490 11.364060 10.048900 11.333008 10.282285 0.000000 C16H20FN5 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 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8001,.2067,2.0918;.2075,-.4528,-.8056;-1.7054,.1561,.3631;-1.7294,-1.5935,-1.2631;-3.7374,-.9796,-.1158;-3.7246,-2.6625,-1.686;1.2813,1.8141,-1.1301;1.0511,.5731,-.22;2.6497,2.365,-.6603;2.4591,.1003,.0736;3.3707,1.129,-.1732;.1332,2.8169,-1.1188;2.8775,-1.1365,.5456;4.7242,.9166,.0593;4.2405,-1.3673,.7772;5.1475,-.3286,.5311;-1.1117,-.6272,-.5608;4.7205,-2.7188,1.2505;-3.0078,-.0805,.5269;-3.0321,-1.7225,-.9996;-3.7014,.8463,1.5066;-4.1834,2.113,.8152;1.4123,1.428,-2.1495;.5616,.8881,.7063;2.5069,3.0729,.1671;3.1848,2.899,-1.4501;-.024,3.2139,-.1111;-.8004,2.3469,-1.438;.3376,3.6579,-1.7879;.5947,-1.0382,-1.5317;2.1511,-1.9221,.7319;5.4489,1.7029,-.1258;5.6727,-2.6421,1.7806;3.9957,-3.186,1.9219;4.8687,-3.3993,.4048;-2.9991,1.0802,2.3108;-4.6763,2.7655,1.5385;-4.8918,1.855,.0249;-3.3346,2.6431,.3773;-4.6758,-2.8499,-1.4174;-3.2258,-3.3085,-2.2737;6.2049,-.4985,.7082; 0.4778972 0.1405363 0.1257955 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= 604 RedAO= T EigKep= 1.14D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.65D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721451650225 -995.721451650 1 9.915452550366e+02 -5.852520137081e+03 2.099576257509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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 4.8859 253.76 0.0387 0.000 75 81 -0.16946 79 81 -0.30028 80 81 0.58911 -995.541896765 2 Singlet-A 5.0045 247.74 0.0422 0.000 77 83 0.12093 78 83 0.21655 79 81 0.14612 79 82 0.13465 79 83 -0.21925 80 82 0.56903 3 Singlet-A 5.0533 245.35 0.0083 0.000 75 81 0.42614 76 81 -0.25778 78 81 -0.29739 79 81 -0.32481 80 82 0.13054 4 Singlet-A 5.1532 240.60 0.0070 0.000 75 81 0.13735 76 81 0.63900 79 81 -0.18066 80 81 -0.11922 5 Singlet-A 5.2815 234.75 0.0003 0.000 75 81 0.38013 78 81 -0.13153 79 81 0.42844 80 81 0.33249 80 82 -0.11294 6 Singlet-A 5.3457 231.93 0.0061 0.000 77 82 0.10942 79 82 0.58485 79 83 -0.10764 80 82 -0.22766 80 83 0.21207 7 Singlet-A 5.4834 226.11 0.0011 0.000 75 81 0.19291 77 81 -0.40340 77 84 -0.11535 78 81 0.45396 79 81 -0.19093 8 Singlet-A 5.5562 223.15 0.0927 0.000 77 82 -0.12780 77 83 -0.11685 78 82 -0.17110 79 82 -0.17155 79 83 -0.17469 80 83 0.58468 9 Singlet-A 5.6779 218.36 0.1537 0.000 75 81 0.10273 75 84 -0.19727 77 81 0.30541 80 84 0.54622 10 Singlet-A 5.7187 216.81 0.0045 0.000 75 81 0.11466 77 81 0.20954 78 81 0.16154 78 82 0.13269 79 83 -0.13705 79 85 -0.13910 80 85 0.53114 80 86 -0.15324 PT16408.900S 2024-09-12T11:47:19.000 -24.65182 -14.34503 -14.34034 -14.30729 -14.30576 -14.30423 -10.28756 -10.28681 -10.25442 -10.25368 -10.21869 -10.18725 -10.18439 -10.18025 -10.17965 -10.17857 -10.17798 -10.17587 -10.17560 -10.17092 -10.16974 -10.16335 -1.18495 -1.03664 -0.97221 -0.93797 -0.89520 -0.87365 -0.86417 -0.82775 -0.77899 -0.77158 -0.75942 -0.71939 -0.70479 -0.68776 -0.66174 -0.65303 -0.62040 -0.60851 -0.59563 -0.58117 -0.56903 -0.55426 -0.52034 -0.51617 -0.49514 -0.48996 -0.48038 -0.47651 -0.46719 -0.46336 -0.45797 -0.44992 -0.43584 -0.42921 -0.42644 -0.41661 -0.41040 -0.40307 -0.40234 -0.39734 -0.38945 -0.38621 -0.38349 -0.36490 -0.35977 -0.35456 -0.35141 -0.34325 -0.33816 -0.33775 -0.33289 -0.32104 -0.27436 -0.26983 -0.26288 -0.25762 -0.24501 -0.23774 -0.03318 -0.02317 -0.01370 -0.00750 -0.00383 0.00375 0.00625 0.01315 0.01589 0.02373 0.02783 0.03595 0.03737 0.03949 0.04251 0.04802 0.04967 0.05505 0.05989 0.06305 0.06556 0.06892 0.07555 0.07753 0.08197 0.08524 0.08854 0.09189 0.09665 0.09960 0.10070 0.10767 0.11048 0.11237 0.11722 0.12137 0.12619 0.12763 0.13012 0.13201 0.13615 0.13847 0.14166 0.14571 0.15194 0.15438 0.15741 0.15870 0.16229 0.16482 0.16822 0.16954 0.17416 0.17482 0.17914 0.18293 0.18551 0.18720 0.18920 0.19292 0.19610 0.20057 0.20172 0.20634 0.20757 0.20903 0.21341 0.21583 0.21669 0.22161 0.22626 0.22844 0.22917 0.23298 0.23594 0.23746 0.23872 0.24175 0.24548 0.24893 0.25064 0.25133 0.25349 0.25614 0.26182 0.26286 0.26571 0.26813 0.27159 0.27599 0.27701 0.27993 0.28134 0.28954 0.29218 0.29457 0.29998 0.30425 0.30636 0.30883 0.31312 0.31551 0.31616 0.32582 0.33025 0.33449 0.33874 0.33956 0.34235 0.34582 0.35196 0.35460 0.35891 0.36463 0.36903 0.37387 0.37586 0.38145 0.38841 0.39290 0.40021 0.40405 0.40459 0.41318 0.41584 0.42897 0.43128 0.43836 0.45135 0.45224 0.45463 0.45999 0.47128 0.47701 0.48110 0.48884 0.49798 0.49957 0.50499 0.51769 0.52275 0.52648 0.54156 0.54845 0.56022 0.56183 0.56666 0.56699 0.57589 0.58324 0.58771 0.58950 0.59685 0.60091 0.60930 0.61965 0.63206 0.63696 0.64226 0.65072 0.65492 0.65587 0.65750 0.66771 0.67312 0.67486 0.67798 0.68319 0.68776 0.68990 0.69612 0.70174 0.70524 0.71024 0.71467 0.71873 0.72053 0.72537 0.72811 0.73097 0.73974 0.74581 0.75036 0.75728 0.76561 0.77709 0.78080 0.78372 0.78955 0.79267 0.80192 0.81292 0.82167 0.83062 0.83907 0.84382 0.84926 0.85466 0.86136 0.87448 0.88006 0.88643 0.90406 0.90845 0.91525 0.92009 0.92741 0.93316 0.93567 0.94657 0.95335 0.95587 0.95898 0.95954 0.96950 0.97724 0.98317 0.99146 0.99796 1.00896 1.01821 1.03060 1.03747 1.04322 1.05110 1.05328 1.06371 1.07330 1.08023 1.08890 1.09662 1.11272 1.11875 1.12294 1.14528 1.16498 1.18562 1.19461 1.19990 1.22663 1.23610 1.25688 1.27803 1.29188 1.29716 1.30863 1.32008 1.32827 1.33523 1.35045 1.36345 1.36693 1.37412 1.38654 1.39266 1.40284 1.41671 1.42022 1.43738 1.44757 1.45395 1.46254 1.47957 1.48267 1.49999 1.50452 1.51034 1.51391 1.52373 1.52491 1.53241 1.53505 1.54295 1.55000 1.55558 1.56050 1.56701 1.57897 1.58882 1.59452 1.59934 1.59983 1.60922 1.61030 1.61867 1.62245 1.62889 1.63774 1.64431 1.65320 1.66332 1.66815 1.67419 1.68282 1.69152 1.69480 1.71133 1.71392 1.72020 1.73089 1.73854 1.74084 1.74550 1.75514 1.76632 1.77349 1.78719 1.79442 1.80354 1.81705 1.81995 1.82814 1.83974 1.84418 1.86617 1.88143 1.88486 1.89805 1.90419 1.91251 1.93046 1.93674 1.95065 1.96586 1.97048 1.98141 1.98708 2.00084 2.00499 2.02102 2.02734 2.03562 2.04836 2.07037 2.07394 2.08770 2.09211 2.09819 2.11848 2.12736 2.14107 2.15627 2.16419 2.16767 2.18168 2.18554 2.19451 2.20420 2.21209 2.23582 2.23775 2.25116 2.25805 2.28256 2.29569 2.30806 2.31627 2.32591 2.33934 2.34597 2.38181 2.38639 2.39665 2.40183 2.41594 2.43399 2.44201 2.45878 2.47233 2.48302 2.49381 2.50190 2.51056 2.53377 2.54018 2.54827 2.55512 2.55788 2.55946 2.56864 2.57128 2.58852 2.59098 2.59468 2.60798 2.61975 2.62249 2.63386 2.63853 2.65478 2.65566 2.66259 2.67061 2.68134 2.70200 2.70923 2.71969 2.72156 2.73213 2.74491 2.74754 2.76224 2.77536 2.78129 2.79100 2.80561 2.80918 2.81814 2.83053 2.84570 2.84976 2.85597 2.86447 2.87276 2.88237 2.88240 2.90187 2.90802 2.91230 2.91821 2.92434 2.93686 2.94108 2.95326 2.96325 2.97621 3.00025 3.00936 3.03254 3.07480 3.08171 3.09232 3.10441 3.11744 3.13528 3.15602 3.16848 3.21033 3.23675 3.25069 3.30674 3.32298 3.36274 3.39954 3.40731 3.45263 3.46731 3.47572 3.54069 3.59154 3.61398 3.63481 3.64460 3.68017 3.68965 3.70842 3.73554 3.76386 3.78601 3.79810 3.80313 3.80496 3.82213 3.82640 3.82797 3.83476 3.85519 3.87395 3.92605 3.95600 3.96398 3.96950 3.97791 4.00743 4.02989 4.05496 4.15080 4.18547 4.19907 4.26241 4.28891 4.35746 4.37026 4.39796 4.41231 4.47046 4.52263 4.77807 4.78227 4.83578 4.86355 4.87442 4.91403 5.16020 5.29478 5.30165 6.39739 6.45698 6.66427 23.58143 23.77704 23.83082 23.85177 23.87866 23.89623 23.91150 23.92165 23.92704 23.96320 23.97556 23.98095 23.98526 24.08391 24.10609 24.18811 35.52097 35.65429 35.67269 35.74609 35.75847 66.83991 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 40 41 42 F N N N N N C C 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 H H -0.137033 -0.128339 0.009952 -0.122233 -0.141410 -0.411719 0.462581 -0.689564 -1.035973 -0.015997 0.596675 -0.625460 0.023903 0.054617 0.489729 -0.945707 -0.199816 -0.391181 -0.228905 0.301649 0.080473 -0.373967 0.144394 0.203497 0.171828 0.161926 0.147016 0.148225 0.141160 0.304678 0.127744 0.115928 0.140125 0.144475 0.168241 0.164246 0.157362 0.171439 0.153786 0.274164 0.268569 0.118922 -0.00000 2.6369 -0.0973 -2.1069 3.3767 -135.4495 -116.6754 -132.4456 2.0200 9.7448 3.8236 -7.2593 11.5148 -4.2554 2.0200 9.7448 3.8236 47.1169 -33.4749 -1.1728 -45.9130 -22.0842 -46.6654 -14.5252 -8.5388 -12.6493 -35.7111 -8628.3057 -2129.9973 -949.2232 93.1261 302.1013 136.6749 93.6220 -39.8639 42.4449 -1546.2686 -1683.5411 -469.6740 80.4092 45.4111 24.3221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum indaziflam CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7214517 RMSD=7.390e-09 PG=C01 [X(C16H20F1N5)] 0 4.7079257293 0.5539297131 -2.1768437865 0 -0.1894819179 -0.5103677211 0.7877296997 0 1.6687407045 0.2568870455 -0.375951471 0 1.7936241475 -1.6220436719 1.0938135971 0 3.7473399253 -0.8485465758 -0.050708447 0 3.8316925691 -2.657566968 1.3698567999 0 -1.3208392407 1.684931679 1.3334357185 0 -1.0805694636 0.5334168206 0.3147775583 0 -2.7185211279 2.2287600719 0.9494493044 0 -2.4817285263 0.0415772914 0.0200323976 0 -3.4161938209 1.0156372678 0.3782403029 0 -0.204315982 2.7218848488 1.3768056114 0 -2.8765416206 -1.1638564662 -0.5444259243 0 -4.768951264 0.7796891134 0.1650480108 0 -4.2382599166 -1.4184260994 -0.7579822066 0 -5.1684279508 -0.434289197 -0.3997274595 0 1.1265440347 -0.6204965419 0.4934629837 0 -4.6912330547 -2.740001697 -1.331805333 0 2.9722960195 0.0774381438 -0.594385281 0 3.0912315115 -1.6859851131 0.7851869969 0 3.6083686366 1.1057323242 -1.5097745672 0 4.0723168238 2.3245137166 -0.725950154 0 -1.409970187 1.2100289666 2.3192907194 0 -0.6284148052 0.9412001449 -0.5940624275 0 -2.6216748152 3.0083018133 0.1818827672 0 -3.2457930676 2.6764954021 1.79608702 0 -0.0890991668 3.2074489402 0.4027760917 0 0.7520588763 2.2572214337 1.62935436 0 -0.4139935092 3.4963006706 2.1204418021 0 -0.537132365 -1.1672900551 1.4713509184 0 -2.1327273404 -1.9069186896 -0.8165487265 0 -5.5111870011 1.5235784547 0.4360176579 0 -5.6605471094 -2.6498075994 -1.8275379515 0 -3.9728790112 -3.1250550889 -2.05991664 0 -4.7937160533 -3.493987203 -0.5435674298 0 2.8758195709 1.3838142458 -2.2717726148 0 4.5236990336 3.0514768701 -1.4039500112 0 4.8112560301 2.0238041806 0.0199574228 0 3.2212918972 2.7878194085 -0.221672337 0 4.7797672867 -2.7906052459 1.0606907467 0 3.3701969038 -3.3667478512 1.9135718086 0 -6.2249762603 -0.6228277228 -0.5620959079 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7079,.5539,-2.1768;-.1895,-.5104,.7877;1.6687,.2569,-.376;1.7936,-1.622,1.0938;3.7473,-.8485,-.0507;3.8317,-2.6576,1.3699;-1.3208,1.6849,1.3334;-1.0806,.5334,.3148;-2.7185,2.2288,.9494;-2.4817,.0416,.02;-3.4162,1.0156,.3782;-.2043,2.7219,1.3768;-2.8765,-1.1639,-.5444;-4.769,.7797,.165;-4.2383,-1.4184,-.758;-5.1684,-.4343,-.3997;1.1265,-.6205,.4935;-4.6912,-2.74,-1.3318;2.9723,.0774,-.5944;3.0912,-1.686,.7852;3.6084,1.1057,-1.5098;4.0723,2.3245,-.7259;-1.41,1.21,2.3193;-.6284,.9412,-.5941;-2.6217,3.0083,.1819;-3.2458,2.6765,1.7961;-.0891,3.2074,.4028;.7521,2.2572,1.6294;-.414,3.4963,2.1204;-.5371,-1.1673,1.4714;-2.1327,-1.9069,-.8165;-5.5112,1.5236,.436;-5.6605,-2.6498,-1.8275;-3.9729,-3.1251,-2.0599;-4.7937,-3.494,-.5436;2.8758,1.3838,-2.2718;4.5237,3.0515,-1.404;4.8113,2.0238,.02;3.2213,2.7878,-.2217;4.7798,-2.7906,1.0607;3.3702,-3.3667,1.9136;-6.225,-.6228,-.5621; oldchk=opt-b3lyp-pople.chk #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 indaziflam CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 14 14 14 14 14 12 12 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 1 1 18.9984033 14.0030740 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 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 1.0078250 1.0078250 1 2 2 2 2 2 0 0 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 1 1 6.7500000 4.5500000 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 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 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 1170 A 1038 A 1038 1496 1170 80 80 1765.7167611065 42 42 42 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 -0.0395882211 0.000000 5.822888 0.000000 3.545151 2.322892 0.000000 4.891341 2.293953 2.388762 0.000000 2.722153 4.039296 2.376624 2.392746 0.000000 4.864214 4.595561 4.027437 2.302657 2.301668 0.000000 7.067336 2.529250 3.728123 4.548998 5.832736 6.738487 0.000000 6.302006 1.451622 2.848207 3.676125 5.035088 5.951965 1.556079 0.000000 8.229877 3.731623 4.989292 5.933716 7.230317 8.182801 1.548131 2.441287 0.000000 7.535244 2.479596 4.174872 4.711611 6.292743 6.997620 2.402770 1.513944 2.388233 0.000000 8.528948 3.592776 5.196255 5.883163 7.414539 8.185816 2.398096 2.385729 1.511520 1.396543 0.000000 6.438833 3.285527 3.557627 4.789735 5.513743 6.725170 1.524394 2.585559 2.597505 3.769813 3.771548 0.000000 7.946051 3.069524 4.765132 4.970333 6.649736 7.134147 3.749956 2.616196 3.710321 1.388366 2.427495 5.092240 0.000000 9.764559 4.798283 6.481503 7.049704 8.673230 9.340095 3.751542 3.699626 2.630467 2.407743 1.389631 5.106503 2.803915 0.000000 9.270253 4.427911 6.151852 6.313021 8.037089 8.437257 4.745124 3.864132 4.304288 2.412948 2.809174 6.162159 1.401674 2.442402 0.000000 10.083505 5.119155 6.872057 7.218836 8.932208 9.438038 4.722170 4.261169 3.861885 2.760616 2.403715 6.144909 2.409554 1.397246 1.400744 0.000000 4.619103 1.353014 1.348948 1.344810 2.686392 3.497935 3.465579 2.496957 4.807360 3.698934 4.829770 3.704456 4.170989 6.068380 5.566321 6.360750 0.000000 9.995412 5.452473 7.095369 7.013332 8.742330 8.941255 6.167909 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8001,.2067,2.0918;.2075,-.4528,-.8056;-1.7054,.1561,.3631;-1.7294,-1.5935,-1.2631;-3.7374,-.9796,-.1158;-3.7246,-2.6625,-1.686;1.2813,1.8141,-1.1301;1.0511,.5731,-.22;2.6497,2.365,-.6603;2.4591,.1003,.0736;3.3707,1.129,-.1732;.1332,2.8169,-1.1188;2.8775,-1.1365,.5456;4.7242,.9166,.0593;4.2405,-1.3673,.7772;5.1475,-.3286,.5311;-1.1117,-.6272,-.5608;4.7205,-2.7188,1.2505;-3.0078,-.0805,.5269;-3.0321,-1.7225,-.9996;-3.7014,.8463,1.5066;-4.1834,2.113,.8152;1.4123,1.428,-2.1495;.5616,.8881,.7063;2.5069,3.0729,.1671;3.1848,2.899,-1.4501;-.024,3.2139,-.1111;-.8004,2.3469,-1.438;.3376,3.6579,-1.7879;.5947,-1.0382,-1.5317;2.1511,-1.9221,.7319;5.4489,1.7029,-.1258;5.6727,-2.6421,1.7806;3.9957,-3.186,1.9219;4.8687,-3.3993,.4048;-2.9991,1.0802,2.3108;-4.6763,2.7655,1.5385;-4.8918,1.855,.0249;-3.3346,2.6431,.3773;-4.6758,-2.8499,-1.4174;-3.2258,-3.3085,-2.2737;6.2049,-.4985,.7082; 0.4778972 0.1405363 0.1257955 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= 1038 RedAO= T EigKep= 1.06D-06 NBF= 1038 NBsUse= 1034 1.00D-06 EigRej= 7.70D-07 NBFU= 1034 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= 1148 1148 1148 1148 1148 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.727077943597 -995.787621028271 -0.060543084674 -995.787627062368 -0.000006034097 -995.787924960366 -0.000297897998 -995.787942691366 -0.000017730999 -995.787946039184 -0.000003347818 -995.787946281192 -0.000000242008 -995.787946325704 -0.000000044512 -995.787946328758 -0.000000003055 -995.787946329281 -0.000000000523 -995.787946329231 0.000000000050 -995.787946329253 -0.000000000022 -995.787946329 12 9.912434289117e+02 -5.852590289593e+03 2.099881741467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321862850 LenY= 11320492780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.49803 0.50347 0.50680 0.50924 0.51586 0.51855 0.52167 0.52562 0.53169 0.53650 0.54105 0.54458 0.55081 0.55730 0.55989 0.56428 0.56910 0.57157 0.57903 0.58295 0.58540 0.59182 0.59249 0.59547 0.60024 0.60324 0.60693 0.61237 0.61429 0.61577 0.61935 0.62122 0.62948 0.63130 0.63268 0.63731 0.63900 0.64154 0.64543 0.64896 0.65507 0.65891 0.66053 0.66259 0.66501 0.67373 0.68002 0.68452 0.68902 0.69059 0.69304 0.69717 0.70120 0.70282 0.70472 0.70819 0.71368 0.71642 0.71790 0.72166 0.72411 0.72484 0.72967 0.73307 0.73899 0.74171 0.74560 0.75193 0.75477 0.76127 0.76616 0.76953 0.77193 0.77866 0.78036 0.78659 0.79395 0.79464 0.80025 0.80413 0.80465 0.81191 0.82019 0.82186 0.82979 0.83292 0.84015 0.84882 0.85233 0.85967 0.86436 0.87092 0.87486 0.87707 0.87768 0.88756 0.89165 0.89828 0.90337 0.90362 0.91293 0.92486 0.92798 0.93252 0.93528 0.94189 0.94742 0.94819 0.96071 0.96338 0.96425 0.97297 0.97696 0.98529 0.98918 0.99558 1.00173 1.00624 1.01823 1.02112 1.02917 1.03489 1.04009 1.04580 1.04818 1.05825 1.05926 1.06902 1.07938 1.08600 1.08969 1.09753 1.09974 1.10274 1.10676 1.11166 1.11437 1.12044 1.13119 1.13264 1.13706 1.14370 1.14724 1.15093 1.15964 1.16621 1.17057 1.17244 1.18004 1.18222 1.18544 1.18978 1.19989 1.20799 1.20953 1.21690 1.22156 1.22479 1.23064 1.23361 1.23840 1.24389 1.24893 1.25443 1.26016 1.26502 1.26716 1.27756 1.27942 1.28490 1.28812 1.29535 1.29776 1.30326 1.30516 1.31523 1.32009 1.32592 1.33104 1.33796 1.34124 1.34393 1.35112 1.35703 1.35791 1.36113 1.36513 1.36988 1.37913 1.38546 1.38875 1.39402 1.39923 1.40737 1.41110 1.41741 1.42302 1.43108 1.43409 1.43946 1.44253 1.44542 1.44971 1.45167 1.46163 1.47146 1.47371 1.47993 1.48029 1.48291 1.48623 1.49255 1.49647 1.50521 1.50597 1.50841 1.51679 1.51905 1.52557 1.52842 1.53861 1.54074 1.54633 1.55340 1.55808 1.56353 1.56613 1.56962 1.57717 1.57997 1.58695 1.59138 1.59904 1.60585 1.62026 1.62321 1.63226 1.64065 1.64775 1.65195 1.65541 1.66764 1.66968 1.68114 1.68827 1.69460 1.70597 1.71207 1.71720 1.71797 1.73113 1.73743 1.74567 1.75964 1.76468 1.77153 1.78054 1.78112 1.79571 1.80071 1.82042 1.82385 1.82878 1.84252 1.84733 1.85617 1.87068 1.87781 1.88337 1.89020 1.90065 1.90330 1.91078 1.91782 1.92003 1.93876 1.94025 1.95383 1.96023 1.96339 1.96903 1.97937 1.98715 1.99183 2.00239 2.01680 2.02736 2.03196 2.04190 2.05056 2.06040 2.07168 2.07415 2.07702 2.08107 2.09026 2.09573 2.10369 2.11111 2.12412 2.12755 2.13065 2.13762 2.15399 2.16117 2.16535 2.17475 2.18022 2.19953 2.22379 2.22713 2.23806 2.25213 2.25657 2.27118 2.28518 2.28784 2.29799 2.30139 2.31910 2.32660 2.33306 2.34363 2.35540 2.36784 2.37770 2.38067 2.39423 2.40643 2.41834 2.42982 2.43136 2.45423 2.46601 2.47476 2.48105 2.49735 2.51668 2.53205 2.53823 2.56005 2.57318 2.57802 2.58601 2.60087 2.60947 2.63380 2.65695 2.65812 2.66335 2.68613 2.69548 2.70173 2.71401 2.72794 2.73215 2.74053 2.75245 2.76420 2.76717 2.78806 2.79107 2.79560 2.81448 2.81688 2.82464 2.83148 2.84069 2.85090 2.85958 2.87439 2.87763 2.88115 2.88983 2.90462 2.90880 2.91668 2.92295 2.93154 2.93348 2.93940 2.94258 2.94847 2.95102 2.95699 2.95975 2.96565 2.96673 2.97619 2.98097 2.98943 3.00064 3.01526 3.02293 3.03033 3.04164 3.04927 3.06171 3.06976 3.08236 3.08471 3.08993 3.09734 3.10555 3.10667 3.11986 3.12941 3.14161 3.15059 3.15454 3.16540 3.18515 3.19056 3.19974 3.20927 3.21129 3.21507 3.22074 3.23500 3.24326 3.24590 3.25298 3.25510 3.26185 3.26657 3.27143 3.27776 3.28291 3.30059 3.30523 3.31274 3.32575 3.32872 3.33795 3.34123 3.35082 3.35379 3.36655 3.37437 3.38057 3.38758 3.38986 3.39908 3.41393 3.42335 3.42872 3.43851 3.44471 3.45207 3.46286 3.46669 3.47949 3.48206 3.49087 3.49484 3.50089 3.51514 3.52228 3.53201 3.53924 3.54994 3.55324 3.55569 3.56321 3.57801 3.58867 3.59415 3.60635 3.62208 3.62711 3.63570 3.65237 3.66089 3.66913 3.67820 3.69063 3.70411 3.71982 3.72920 3.74315 3.74670 3.75855 3.75899 3.77260 3.78236 3.79495 3.80696 3.81937 3.82968 3.83408 3.84804 3.86368 3.88588 3.89383 3.90828 3.91602 3.93049 3.93176 3.93765 3.96359 3.97141 3.98034 3.98575 3.99038 4.00003 4.01604 4.03639 4.04628 4.04839 4.05970 4.07313 4.08204 4.10373 4.10979 4.11541 4.12530 4.13462 4.15466 4.15727 4.16685 4.17029 4.18528 4.20239 4.21052 4.22570 4.23934 4.24757 4.25768 4.26676 4.27582 4.28212 4.29097 4.29368 4.30015 4.30638 4.31191 4.32009 4.32555 4.32839 4.33157 4.33633 4.34718 4.35026 4.35605 4.36237 4.36280 4.37525 4.37837 4.38580 4.38982 4.39281 4.39902 4.40741 4.42082 4.42962 4.44806 4.44935 4.45948 4.47748 4.48781 4.48887 4.49930 4.51329 4.52158 4.53095 4.53148 4.54557 4.55395 4.56747 4.57731 4.57764 4.59018 4.60699 4.61433 4.61996 4.63544 4.64038 4.64568 4.65113 4.66489 4.67413 4.68381 4.69121 4.69779 4.70282 4.71272 4.72799 4.73620 4.75708 4.77216 4.77526 4.77959 4.79653 4.80045 4.81495 4.81785 4.82835 4.84401 4.85582 4.86670 4.88005 4.88968 4.92602 4.92815 4.94226 4.95145 4.96398 4.97826 5.00019 5.00640 5.02460 5.04293 5.05409 5.06545 5.09206 5.12102 5.15239 5.19960 5.22355 5.25888 5.28655 5.29393 5.32012 5.41142 5.42413 5.44399 5.49312 5.49970 5.52376 5.54497 5.57063 5.59337 5.64009 5.71812 5.72564 5.75577 5.77475 5.78972 5.79183 5.79526 5.80279 5.80530 5.81476 5.84174 5.85287 5.89539 5.93338 6.02496 6.07894 6.09935 6.13409 6.18139 6.22979 6.28941 6.31070 6.35639 6.53859 6.55071 6.57895 6.60767 6.68150 6.68540 6.68567 6.77324 6.80539 6.83817 6.93481 7.04149 7.11449 7.14399 7.15797 7.17624 7.18349 7.20690 7.24467 7.25177 7.25398 7.27266 7.28605 7.29606 7.29957 7.31774 7.33191 7.33689 7.34527 7.36737 7.37231 7.37745 7.39340 7.40896 7.41630 7.42966 7.44724 7.45704 7.47842 7.48720 7.50698 7.53808 7.55690 7.57041 7.58225 7.59614 7.62701 7.65146 7.66825 7.67253 7.68533 7.70587 7.72069 7.73007 7.74372 7.76818 7.79203 7.83928 7.84716 7.88074 7.89385 7.90743 7.93212 7.95137 7.96496 7.98109 8.00496 8.05719 8.08086 8.08385 8.08814 8.13217 8.14978 8.16147 8.18397 8.19644 8.21364 8.25213 8.27225 8.31080 8.34099 8.35600 8.40506 8.44279 8.46334 8.50178 8.59234 8.64717 8.67871 8.71491 8.72687 8.92677 9.25226 9.44169 10.23582 10.38568 10.40073 10.43902 10.46194 10.47584 10.50775 10.56622 10.60068 10.62857 10.72354 10.73824 10.75591 10.78405 10.86356 10.87913 11.00440 11.16292 11.19226 11.25547 11.35284 11.39316 11.48795 11.54428 11.81224 19.37991 19.41183 19.45748 19.51338 19.73446 24.08148 24.31594 24.33742 24.41360 24.45233 24.49978 24.52322 24.59288 24.96987 25.02790 25.07704 25.22341 25.24828 25.37966 25.43098 25.79898 36.12630 36.19355 36.31063 36.32172 36.43560 67.05747 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 40 41 42 F N N N N N C C 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 H H -0.488131 -0.801821 -0.802420 -1.079104 -1.106010 -0.845483 0.088013 0.104784 -0.420024 0.676223 0.621158 -0.439874 -0.675234 -0.531176 0.482547 -0.726400 1.073081 -0.552690 0.652438 1.494457 0.600204 -0.533111 0.112971 0.167173 0.158996 0.134150 0.153658 0.161619 0.134392 0.239680 0.131982 0.129727 0.136354 0.144337 0.167813 0.147491 0.147231 0.171483 0.183813 0.236544 0.228925 0.120233 -0.00000 2.5320 -0.1321 -2.0671 3.2713 -134.8649 -116.8690 -131.8940 2.2485 9.3988 3.8222 -6.9889 11.0070 -4.0180 2.2485 9.3988 3.8222 38.5309 -33.3532 -0.9778 -46.1770 -22.7664 -45.1598 -15.3468 -8.8044 -12.6408 -34.6573 -8608.9673 -2133.6257 -945.5551 99.3233 286.8760 137.7370 93.3286 -40.7904 42.3480 -1552.2051 -1673.7408 -470.2706 80.4437 44.4212 25.9345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-12T00:00:00.000 0 Single Point indaziflam CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7879463 RMSD=2.320e-09 Dipole=-0.9696214,-0.1528394,0.8324334 Quadrupole=-4.6626819,8.4211526,-3.7584706,-2.7422129,6.9128195,-1.5643059 PG=C01 [X(C16H20F1N5)] 0 4.7079257293 0.5539297131 -2.1768437865 0 -0.1894819179 -0.5103677211 0.7877296997 0 1.6687407045 0.2568870455 -0.375951471 0 1.7936241475 -1.6220436719 1.0938135971 0 3.7473399253 -0.8485465758 -0.050708447 0 3.8316925691 -2.657566968 1.3698567999 0 -1.3208392407 1.684931679 1.3334357185 0 -1.0805694636 0.5334168206 0.3147775583 0 -2.7185211279 2.2287600719 0.9494493044 0 -2.4817285263 0.0415772914 0.0200323976 0 -3.4161938209 1.0156372678 0.3782403029 0 -0.204315982 2.7218848488 1.3768056114 0 -2.8765416206 -1.1638564662 -0.5444259243 0 -4.768951264 0.7796891134 0.1650480108 0 -4.2382599166 -1.4184260994 -0.7579822066 0 -5.1684279508 -0.434289197 -0.3997274595 0 1.1265440347 -0.6204965419 0.4934629837 0 -4.6912330547 -2.740001697 -1.331805333 0 2.9722960195 0.0774381438 -0.594385281 0 3.0912315115 -1.6859851131 0.7851869969 0 3.6083686366 1.1057323242 -1.5097745672 0 4.0723168238 2.3245137166 -0.725950154 0 -1.409970187 1.2100289666 2.3192907194 0 -0.6284148052 0.9412001449 -0.5940624275 0 -2.6216748152 3.0083018133 0.1818827672 0 -3.2457930676 2.6764954021 1.79608702 0 -0.0890991668 3.2074489402 0.4027760917 0 0.7520588763 2.2572214337 1.62935436 0 -0.4139935092 3.4963006706 2.1204418021 0 -0.537132365 -1.1672900551 1.4713509184 0 -2.1327273404 -1.9069186896 -0.8165487265 0 -5.5111870011 1.5235784547 0.4360176579 0 -5.6605471094 -2.6498075994 -1.8275379515 0 -3.9728790112 -3.1250550889 -2.05991664 0 -4.7937160533 -3.493987203 -0.5435674298 0 2.8758195709 1.3838142458 -2.2717726148 0 4.5236990336 3.0514768701 -1.4039500112 0 4.8112560301 2.0238041806 0.0199574228 0 3.2212918972 2.7878194085 -0.221672337 0 4.7797672867 -2.7906052459 1.0606907467 0 3.3701969038 -3.3667478512 1.9135718086 0 -6.2249762603 -0.6228277228 -0.5620959079