Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 35 36 180 (5D, 7F) def2SVP 48 48 C1[X(C5H8BN4)] C1[X(C5H8BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.89129999999999 0 2 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.6717,.0001,-.0001;.8389,.0001,-.0001;1.7013,1.104,-.1253;3.021,.6669,-.1051;3.021,-.667,.1052;1.7012,-1.104,.1252;1.411,1.9337,-.6242;3.8582,1.3479,-.2294;3.858,-1.3481,.2295;1.4108,-1.9334,.6246;-2.8956,.7242,.2562;-2.8956,-.7242,-.2561;-1.5292,-1.1649,-.0254;-1.2593,-2.0295,-.4749;-1.5293,1.165,.0252;-1.2587,2.0287,.4761;-3.7072,1.2767,.6814;-3.7073,-1.2768,-.6812; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=86.log chk=86.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5106 1.4468 1.4467 1.4065 1.4065 1.3904 1.0107 1.3503 1.0863 1.3904 1.0863 1.0107 1.5363 1.4541 1.07 1.4541 1.07 1.0112 1.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 15 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 126.3449 126.3528 107.3023 127.8167 127.8141 104.3692 109.5072 120.8079 122.5363 108.2277 122.1889 129.5767 108.227 129.5772 122.1889 109.5053 120.7961 122.5297 103.465 128.2675 128.2675 103.4646 128.2677 128.2677 108.3987 122.5552 116.0681 108.3966 122.4751 116.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 2 2 15 15 2 2 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 13 3 6 3 6 12 14 12 14 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 14 172.2855 -7.7149 -7.714 172.2856 -169.9752 -30.3515 10.0244 149.648 -169.9614 -30.4328 10.039 149.5676 -178.7216 -27.6083 1.2787 152.392 -178.7162 -27.642 1.2835 152.3577 -3.444 177.4141 -153.9617 26.8964 4.1852 -176.7659 -176.757 2.2919 -3.447 -153.9231 177.4192 26.9431 29.8816 -150.1184 -150.1184 29.8816 -24.6904 -167.1291 155.3096 12.8709 -24.6813 -167.2469 155.3187 12.7531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 190 A 180 A 306 190 476.3573308870 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00397 0.00802 0.00929 0.01264 0.01340 0.01453 0.01490 0.01669 0.01736 0.02198 0.02250 0.02468 0.02782 0.05304 0.12324 0.13004 0.13939 0.15831 0.15983 0.15997 0.16000 0.16133 0.22002 0.22082 0.23129 0.24065 0.25000 0.25003 0.31253 0.34220 0.35239 0.35245 0.35304 0.37230 0.37314 0.38420 0.40640 0.41142 0.45075 0.45417 0.45593 0.45776 0.45852 0.46040 0.46327 0.51099 0.52781 -6.80814941e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.85835 2.73662 2.73662 2.66599 2.66599 2.63454 1.91222 2.54738 2.05324 2.63454 2.05324 1.91223 2.55802 2.63213 2.05534 2.63213 2.05534 1.90397 1.90397 2.23965 2.23966 1.80388 2.22675 2.22673 1.82970 1.90186 2.09515 2.10898 1.89394 2.12914 2.25996 1.89394 2.25996 2.12914 1.90185 2.09514 2.10897 1.90682 2.23931 2.13705 1.90682 2.23931 2.13705 1.90360 2.26022 2.11286 1.90360 2.26022 2.11286 2.96131 -0.18027 -0.18029 2.96131 -3.13839 -0.12037 0.00321 3.02123 -3.13838 -0.12036 0.00320 3.02123 -3.11707 -0.57622 0.02452 2.56537 -3.11708 -0.57627 0.02452 2.56533 -0.06635 3.09185 -2.60161 0.55660 0.08113 -3.07872 -3.07872 0.04461 -0.06635 -2.60156 3.09186 0.55665 0.01078 -3.12888 -3.12889 0.01463 -0.00871 -3.03906 3.13109 0.10075 -0.00872 -3.03906 3.13108 0.10074 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00013 -0.00013 -0.00013 -0.00013 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00005 -0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00003 -0.00005 -0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00000 -0.00005 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00012 0.00012 0.00000 -0.00012 0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00001 0.00004 -0.00002 0.00003 -0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00007 0.00003 -0.00005 -0.00000 -0.00000 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00003 -0.00000 0.00001 -0.00002 2.85836 2.73662 2.73662 2.66599 2.66599 2.63454 1.91222 2.54737 2.05324 2.63454 2.05324 1.91222 2.55802 2.63210 2.05535 2.63210 2.05535 1.90396 1.90396 2.23965 2.23967 1.80387 2.22676 2.22674 1.82969 1.90186 2.09511 2.10900 1.89394 2.12916 2.25994 1.89394 2.25994 2.12916 1.90186 2.09510 2.10899 1.90682 2.23931 2.13705 1.90682 2.23931 2.13705 1.90361 2.26010 2.11298 1.90361 2.26010 2.11298 2.96118 -0.18041 -0.18041 2.96119 -3.13840 -0.12032 0.00319 3.02127 -3.13839 -0.12032 0.00321 3.02128 -3.11708 -0.57623 0.02450 2.56535 -3.11709 -0.57629 0.02450 2.56531 -0.06632 3.09185 -2.60154 0.55663 0.08108 -3.07873 -3.07872 0.04465 -0.06632 -2.60150 3.09186 0.55668 0.01076 -3.12888 -3.12887 0.01467 -0.00870 -3.03907 3.13107 0.10070 -0.00869 -3.03906 3.13108 0.10071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000273 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.897336e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5126 1.4482 1.4482 1.4108 1.4108 1.3941 1.0119 1.348 1.0865 1.3941 1.0865 1.0119 1.3536 1.3929 1.0876 1.3929 1.0876 1.0075 1.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 15 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3222 128.3233 103.3545 127.5836 127.5824 104.834 108.9683 120.0432 120.8357 108.5149 121.9905 129.4864 108.5149 129.4863 121.9905 108.9681 120.0425 120.835 109.2527 128.303 122.4442 109.2527 128.303 122.4442 109.0683 129.5011 121.0579 109.0683 129.501 121.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 2 2 15 15 2 2 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 3 6 3 6 12 14 12 14 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 169.6707 -10.3289 -10.3299 169.6705 -179.8162 -6.8965 0.1842 173.1039 -179.8162 -6.8959 0.1834 173.1037 -178.595 -33.0147 1.4047 146.985 -178.5956 -33.018 1.4047 146.9823 -3.8017 177.15 -149.061 31.8907 4.6484 -176.3979 -176.3975 2.5562 -3.8017 -149.0583 177.1503 31.8937 0.6178 -179.2717 -179.2721 0.8384 -0.4992 -174.1253 179.3984 5.7723 -0.4997 -174.1253 179.3976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0087746223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.6717,.0001,-.0001;.8389,0,-.0001;1.7013,1.104,-.1253;3.021,.6669,-.1051;3.021,-.667,.1052;1.7012,-1.1041,.1252;1.411,1.9337,-.6242;3.8582,1.3479,-.2294;3.858,-1.3481,.2295;1.4108,-1.9334,.6246;-2.8956,.7242,.2562;-2.8956,-.7242,-.2561;-1.5292,-1.1649,-.0254;-1.2593,-2.0295,-.4749;-1.5293,1.165,.0252;-1.2587,2.0287,.4761;-3.7072,1.2767,.6814;-3.7073,-1.2768,-.6812; 0.000000 1.510636 0.000000 2.620249 1.406492 0.000000 3.753955 2.284166 1.390384 0.000000 3.753963 2.284181 2.220617 1.350344 0.000000 2.620233 1.406508 2.222243 2.220637 1.390420 0.000000 2.909694 2.110902 1.010716 2.113370 3.144424 3.142235 0.000000 4.731726 3.314409 2.173102 1.086290 2.207389 3.284863 2.547050 0.000000 4.731732 3.314425 3.284841 2.207390 1.086287 2.173132 4.181692 2.734727 0.000000 2.909583 2.110806 3.142081 3.144317 2.113348 1.010727 4.063733 4.181596 2.547107 0.000000 2.352722 3.812625 4.628266 5.927873 6.079757 4.948698 4.559026 6.799817 7.064427 5.073782 0.000000 2.352757 3.812629 4.948803 6.079786 5.927816 4.628130 5.074117 7.064488 6.799712 4.558781 1.536319 0.000000 1.446769 2.639254 3.948962 4.905756 4.579202 3.234467 4.313351 5.948074 5.396390 3.107531 2.348390 1.454077 0.000000 2.165665 2.957548 4.325120 5.072337 4.529211 3.159286 4.781222 6.136422 5.210358 2.889245 3.285554 2.104541 1.011186 0.000000 1.446736 2.639317 3.234646 4.579330 4.905848 3.948991 3.107730 5.396545 5.948156 4.313186 1.454106 2.348418 2.330497 3.244724 0.000000 2.164834 2.956694 3.158837 4.528612 5.071473 4.324134 2.889172 5.209947 6.135505 4.779793 2.104620 3.285414 3.244055 4.168185 1.011181 0.000000 3.362774 4.770885 5.471069 6.801446 7.026983 5.935333 5.322862 7.620345 8.020408 6.041699 1.070000 2.354013 3.347365 4.273253 2.277402 2.569608 0.000000 3.362832 4.770919 5.935476 7.027055 6.801414 5.470944 6.042134 8.020514 7.620249 5.322665 2.354015 1.070000 2.277377 2.569368 3.347395 4.273295 2.894297 0.000000 C5H8BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:.759,-.0001,-.0001;-.7517,0,-.0001;-1.6141,-1.1031,-.1335;-2.9338,-.6661,-.11;-2.9337,.6662,.1101;-1.6139,1.1031,.1334;-1.3238,-1.929,-.6386;-3.7709,-1.3461,-.2394;-3.7708,1.3463,.2395;-1.3236,1.9287,.639;2.9828,-.7261,.2508;2.9828,.7261,-.2507;1.6164,1.1651,-.0167;1.3465,2.033,-.4598;1.6165,-1.1652,.0165;1.3459,-2.0322,.461;3.7944,-1.2818,.6719;3.7945,1.2818,-.6716; 4.1164183 0.7789484 0.6628703 -14.46688 -14.46684 -14.43118 -14.43112 -10.32099 -10.32029 -10.31777 -10.31764 -10.30881 -6.82298 -1.08944 -0.99945 -0.96992 -0.92465 -0.83465 -0.75455 -0.72221 -0.68356 -0.64727 -0.64535 -0.63211 -0.56672 -0.54345 -0.52812 -0.51339 -0.51154 -0.50064 -0.46942 -0.44774 -0.44388 -0.43827 -0.39444 -0.35805 -0.32921 -0.24274 -0.15602 0.08205 0.11432 0.13395 0.14984 0.16784 0.19156 0.19206 0.19553 0.20745 0.20905 0.22711 0.25388 0.25713 0.28267 0.29733 0.32527 0.34024 0.34919 0.35444 0.41674 0.43217 0.44789 0.45427 0.46344 0.51742 0.52473 0.54637 0.57573 0.58339 0.59288 0.59550 0.60459 0.62650 0.62668 0.65964 0.66757 0.67668 0.71843 0.73460 0.74003 0.75499 0.76302 0.77290 0.78781 0.78873 0.80776 0.83588 0.84875 0.85189 0.87513 0.87902 0.88611 0.91366 0.93582 0.95298 0.95455 0.97249 1.03681 1.06645 1.06688 1.10378 1.13790 1.13989 1.16535 1.18863 1.19905 1.22237 1.23498 1.27224 1.31335 1.34005 1.36510 1.40713 1.42416 1.43605 1.48717 1.48964 1.57255 1.57619 1.64399 1.64962 1.70807 1.71398 1.76489 1.79580 1.80256 1.82537 1.82956 1.83942 1.87546 1.88805 1.90192 1.91653 1.94025 1.94247 1.96416 1.97648 2.03319 2.04567 2.05858 2.06417 2.08717 2.11471 2.13476 2.15802 2.16216 2.21605 2.22593 2.26143 2.26197 2.29720 2.35188 2.38583 2.40301 2.41599 2.44662 2.46904 2.56192 2.62549 2.64820 2.66770 2.69639 2.74400 2.75433 2.81928 2.83863 2.85594 2.88116 2.90923 2.91908 2.95552 2.96619 2.99975 3.06077 3.10022 3.13902 3.16565 3.18696 3.30498 3.48047 3.48151 3.50762 3.58192 3.65591 -14.46313 -14.46309 -14.42966 -14.42960 -10.32099 -10.32031 -10.31778 -10.31764 -10.30299 -6.82274 -1.08173 -0.99692 -0.96069 -0.92118 -0.82875 -0.75254 -0.71181 -0.68127 -0.64472 -0.64151 -0.62904 -0.55967 -0.54005 -0.52594 -0.51031 -0.50960 -0.48371 -0.46740 -0.44385 -0.43792 -0.43149 -0.36506 -0.34679 -0.30361 -0.23030 0.06893 0.08447 0.11997 0.13554 0.15443 0.16842 0.19215 0.19267 0.19679 0.20928 0.22488 0.23994 0.25418 0.26087 0.28539 0.30003 0.32731 0.34175 0.34925 0.35915 0.41813 0.43567 0.44972 0.45996 0.46559 0.52380 0.52495 0.54951 0.57765 0.58533 0.59452 0.59780 0.61022 0.62920 0.62929 0.66017 0.67471 0.67706 0.72822 0.73580 0.74282 0.75627 0.76448 0.77382 0.79090 0.79112 0.81139 0.83936 0.85253 0.85448 0.88256 0.88266 0.89295 0.91710 0.94748 0.95873 0.95893 0.97740 1.03994 1.06938 1.07354 1.10919 1.14131 1.14421 1.16707 1.19206 1.20064 1.22437 1.23754 1.27469 1.31870 1.34489 1.36895 1.41042 1.42532 1.44184 1.48896 1.49814 1.57375 1.58454 1.64424 1.65229 1.70997 1.71523 1.77202 1.79907 1.80425 1.82733 1.83058 1.84446 1.87746 1.88959 1.90444 1.91870 1.94131 1.94646 1.96571 1.98704 2.03477 2.04650 2.06702 2.06917 2.09199 2.11678 2.13918 2.16283 2.16339 2.21718 2.23090 2.26416 2.26952 2.30198 2.35616 2.38879 2.40826 2.42064 2.44946 2.47609 2.56429 2.62833 2.65711 2.67258 2.70544 2.74816 2.75945 2.82215 2.84974 2.86087 2.88807 2.91293 2.92558 2.96260 2.97095 3.00608 3.06730 3.10350 3.14071 3.16970 3.19225 3.30677 3.48354 3.48597 3.50925 3.58564 3.65784 2-A. -1.7659 0.0012 0.0023 1.7659 -52.8658 -45.6439 -61.8231 0.0076 0.0019 -0.2818 0.5784 7.8004 -8.3788 0.0076 0.0019 -0.2818 -18.8628 0.0157 0.0031 -5.9822 0.0093 0.0022 -0.8844 -0.0021 0.0089 -16.8172 -1627.8889 -294.9093 -80.7680 0.0441 0.0100 0.0565 1.7432 0.0032 0.8301 -308.7552 -338.0449 -69.8510 -14.2385 0.0073 -0.0041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.656,0,.0001;.8565,0,.0001;1.717,1.1178,-.0159;3.0379,.6726,-.0419;3.0379,-.6728,.042;1.717,-1.1179,.0161;1.4439,1.9604,-.5053;3.8762,1.361,-.1036;3.8762,-1.3612,.1036;1.4439,-1.9605,.5055;-2.869,.6668,.1161;-2.869,-.6668,-.1158;-1.554,-1.1205,-.1876;-1.3459,-2.073,-.4418;-1.554,1.1205,.1878;-1.3459,2.073,.442;-3.7225,1.3299,.2378;-3.7225,-1.3299,-.2375; 0.000000 1.512572 0.000000 2.623204 1.410781 0.000000 3.754905 2.283098 1.394138 0.000000 3.754901 2.283099 2.225830 1.348013 0.000000 2.623192 1.410783 2.236007 2.225832 1.394141 0.000000 2.916929 2.108008 1.011905 2.100904 3.126297 3.134085 0.000000 4.733369 3.313892 2.174659 1.086526 2.204632 3.289692 2.537086 0.000000 4.733363 3.313893 3.289690 2.204632 1.086526 2.174662 4.161701 2.730100 0.000000 2.916911 2.108003 3.134072 3.126288 2.100900 1.011906 4.049045 4.161692 2.537087 0.000000 2.314121 3.786488 4.609993 5.908973 6.057278 4.921996 4.545392 6.784405 7.043452 5.065043 0.000000 2.314121 3.786483 4.922013 6.057277 5.908949 4.609957 5.065079 7.043457 6.784370 4.545344 1.353645 0.000000 1.448155 2.664871 3.967293 4.931767 4.619381 3.277326 4.310535 5.971015 5.443356 3.189550 2.239601 1.392862 0.000000 2.229012 3.056688 4.443472 5.188094 4.627355 3.240854 4.904654 6.259242 5.298574 2.948392 3.183922 2.098379 1.007537 0.000000 1.448154 2.664883 3.277369 4.619416 4.931784 3.967293 3.189598 5.443399 5.971030 4.310515 1.392862 2.239601 2.272242 3.261610 0.000000 2.229011 3.056705 3.240912 4.627411 5.188131 4.443487 2.948446 5.298642 6.259278 4.904642 2.098380 3.183923 3.261610 4.239123 1.007538 0.000000 3.350840 4.774142 5.449511 6.797984 7.053443 5.968954 5.257497 7.606438 8.062238 6.130995 1.087641 2.200094 3.299640 4.205879 2.179101 2.498361 0.000000 3.350840 4.774134 5.968966 7.053434 6.797950 5.449466 6.131030 8.062235 7.606390 5.257443 2.200094 1.087641 2.179101 2.498359 3.299639 4.205880 2.701957 0.000000 C5H8BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:.75,0,0;-.7626,0,0;-1.623,-1.1156,-.0733;-2.9439,-.6697,-.0764;-2.9439,.6697,.0764;-1.623,1.1156,.0733;-1.35,-1.9319,-.6053;-3.7823,-1.354,-.1733;-3.7823,1.354,.1733;-1.3499,1.9319,.6053;2.9629,-.6719,.0816;2.9629,.6719,-.0816;1.648,1.1287,-.13;1.4399,2.0929,-.335;1.648,-1.1287,.13;1.4399,-2.0929,.335;3.8164,-1.3403,.1691;3.8164,1.3404,-.1691; 4.2900014 0.7778148 0.6618819 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= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. 1 0.7559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 B C N C C N H H H H C C N H N H H H 11 13 14 13 13 14 1 1 1 1 13 13 14 1 14 1 1 1 -0.01223 0.06224 0.06280 -0.00509 -0.00506 0.06285 0.00102 -0.00038 -0.00038 0.00104 -0.00263 -0.00272 0.03457 -0.00000 0.03462 0.00001 -0.00020 -0.00019 -17.54388 69.96926 20.28985 -5.72272 -5.69085 20.30850 4.57239 -1.70612 -1.71356 4.64020 -2.95333 -3.05840 11.16828 -0.00882 11.18604 0.03700 -0.89380 -0.86498 -6.26009 24.96677 7.23992 -2.04201 -2.03064 7.24658 1.63154 -0.60879 -0.61144 1.65574 -1.05382 -1.09131 3.98512 -0.00315 3.99146 0.01320 -0.31893 -0.30865 -5.85201 23.33923 6.76797 -1.90889 -1.89826 6.77419 1.52518 -0.56910 -0.57158 1.54780 -0.98513 -1.02017 3.72534 -0.00294 3.73126 0.01234 -0.29814 -0.28853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.009873 -0.290844 -0.247101 0.005549 0.005475 -0.247093 -0.020909 0.005274 0.005275 -0.020902 -0.000467 -0.000277 -0.081313 -0.005171 -0.081337 -0.005158 0.002251 0.002244 -0.040121 -0.272595 -0.125687 -0.009503 -0.009573 -0.125551 0.025013 -0.001707 -0.001710 0.024999 -0.000141 -0.000011 -0.068148 0.009172 -0.068017 0.009157 -0.000783 -0.000769 0.049994 0.563439 0.372788 0.003954 0.004098 0.372644 -0.004104 -0.003567 -0.003565 -0.004097 0.000607 0.000287 0.149461 -0.004001 0.149354 -0.003999 -0.001469 -0.001475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000008 -0.000002 0.000438 0.001370 -0.001371 -0.000417 -0.010001 0.003667 -0.003676 0.010006 -0.000326 0.000280 0.015692 0.000594 -0.015713 -0.000587 -0.001540 0.001516 0.000005 -0.000010 0.006702 0.005138 -0.005156 -0.006747 -0.003755 0.001372 -0.001375 0.003761 0.006034 -0.006162 0.036174 0.001331 -0.036122 -0.001334 0.001416 -0.001404 0.014401 -0.129003 -0.271497 -0.000290 -0.000332 -0.271630 0.014629 0.000762 0.000762 0.014644 0.007132 0.006919 0.080540 -0.005553 0.080733 -0.005567 0.000060 0.000061 3.0E-4 0.9881 -0.1541 1.0 -3.0E-4 -0.0 1.0E-4 0.1541 0.9881 -0.0424 -0.0099 0.0522 -7.254 -1.69 8.944 -2.588 -0.603 3.192 -2.42 -0.564 2.983 1 B 11 0.0025 0.9888 0.1491 1.0 -0.0025 -4.0E-4 -0.0 -0.1491 0.9888 -0.292 -0.2908 0.5829 -39.19 -39.028 78.218 -13.984 -13.926 27.91 -13.072 -13.018 26.091 2 C 13 0.8148 -0.5281 -0.2392 0.5797 0.7478 0.3235 0.0081 -0.4023 0.9155 -0.2494 -0.2428 0.4921 -9.617 -9.364 18.981 -3.432 -3.341 6.773 -3.208 -3.124 6.331 3 N 14 -0.1104 0.9919 0.0627 -0.6385 -0.1192 0.7604 0.7617 0.0439 0.6465 -0.0097 -3.0E-4 0.01 -1.298 -0.042 1.34 -0.463 -0.015 0.478 -0.433 -0.014 0.447 4 C 13 0.1114 0.9916 0.0653 0.6464 -0.1222 0.7531 0.7548 -0.0417 -0.6546 -0.0097 -3.0E-4 0.01 -1.308 -0.037 1.345 -0.467 -0.013 0.48 -0.436 -0.012 0.449 5 C 13 0.8141 0.5289 0.2398 -0.5807 0.7472 0.3234 -0.0081 -0.4025 0.9154 -0.2494 -0.2428 0.4922 -9.617 -9.364 18.981 -3.432 -3.341 6.773 -3.208 -3.124 6.331 6 N 14 0.9807 0.1895 0.0481 0.0275 -0.3771 0.9258 -0.1936 0.9066 0.375 -0.023 -0.0102 0.0332 -12.285 -5.428 17.714 -4.384 -1.937 6.321 -4.098 -1.811 5.909 7 H 1 -0.0208 -0.3044 0.9523 -0.4175 0.8682 0.2684 0.9085 0.3919 0.1452 -0.0038 -0.0032 0.0071 -2.049 -1.726 3.775 -0.731 -0.616 1.347 -0.683 -0.576 1.259 8 H 1 0.0203 -0.3058 0.9519 0.4179 0.8675 0.2698 0.9083 -0.3923 -0.1454 -0.0038 -0.0032 0.0071 -2.049 -1.731 3.779 -0.731 -0.618 1.349 -0.683 -0.577 1.261 9 H 1 0.9807 -0.1897 -0.0481 -0.0276 -0.3775 0.9256 0.1937 0.9064 0.3754 -0.023 -0.0102 0.0332 -12.283 -5.432 17.715 -4.383 -1.938 6.321 -4.097 -1.812 5.909 10 H 1 -0.484 -0.5461 0.6838 0.7622 -0.6469 0.0229 0.4299 0.5323 0.7293 -0.0094 -0.0 0.0094 -1.256 -0.001 1.257 -0.448 -0.0 0.449 -0.419 -0.0 0.419 11 C 13 0.4883 -0.5295 0.6936 0.7465 0.6652 -0.0177 -0.452 0.5264 0.7201 -0.0093 1.0E-4 0.0092 -1.252 0.016 1.236 -0.447 0.006 0.441 -0.418 0.005 0.412 12 C 13 -0.3637 0.8997 -0.2415 0.9197 0.3058 -0.2461 0.1476 0.3116 0.9387 -0.0961 -0.0858 0.1819 -3.707 -3.308 7.015 -1.323 -1.18 2.503 -1.236 -1.104 2.34 13 N 14 -0.5987 0.2779 0.7512 0.8009 0.2004 0.5642 0.0063 0.9395 -0.3426 -0.0071 -0.0041 0.0112 -3.797 -2.18 5.976 -1.355 -0.778 2.133 -1.267 -0.727 1.994 14 H 1 0.364 0.8993 -0.2422 0.9196 -0.3059 0.2463 -0.1474 0.3124 0.9384 -0.0961 -0.0858 0.1819 -3.707 -3.309 7.016 -1.323 -1.181 2.503 -1.237 -1.104 2.34 15 N 14 0.596 0.279 0.7529 0.8029 -0.2005 -0.5613 -0.0057 0.9391 -0.3435 -0.0071 -0.0041 0.0112 -3.798 -2.176 5.974 -1.355 -0.777 2.132 -1.267 -0.726 1.993 16 H 1 -0.4074 -0.4638 0.7867 0.1443 0.8179 0.5569 0.9018 -0.3403 0.2663 -0.0022 -0.001 0.0033 -1.194 -0.541 1.734 -0.426 -0.193 0.619 -0.398 -0.18 0.579 17 H 1 -6.94748375e-01 4.79474752e-04 9.08357262e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5 6 7 6 6 7 1 1 1 1 6 6 7 1 7 1 1 1 0.007378640 -0.000082169 -0.000024840 -0.001845158 0.000008196 0.000002702 -0.000943441 0.001050261 0.000613510 0.000756774 -0.000911536 0.000126189 0.000745402 0.000911452 -0.000127877 -0.000945547 -0.001047615 -0.000608455 0.000544301 -0.000134271 -0.000281133 -0.000037947 -0.000011159 0.000010577 -0.000036338 0.000010415 -0.000009041 0.000550503 0.000131286 0.000276991 0.043613514 -0.111889165 -0.080612305 0.043637714 0.111912843 0.080618561 -0.039655365 0.003096091 -0.039596919 0.002177024 -0.001663370 -0.000594543 -0.039613802 -0.003103572 0.039628643 0.002131637 0.001720405 0.000582443 -0.009230579 0.015289978 -0.005224601 -0.009227332 -0.015288071 0.005220097 0.111912843 0.030099042 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7557 0.7556 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 open 1 1 1 -438.764223274427 -438.764224959396 -0.000001684970 -438.764225079573 -0.000000120177 -438.764225087256 -0.000000007683 -438.764225089986 -0.000000002731 -438.764225090215 -0.000000000228 -438.764225090280 -0.000000000065 -438.764225090298 -0.000000000019 -438.764225090298 -0.000000000000 -438.764225090 9 0.7557 4.341581274620e+02 -1.980311052676e+03 6.272603295819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572787014 LenY= 1572750473 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7557 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 B C N C C N H H H H C C N H N H H H 11 13 14 13 13 14 1 1 1 1 13 13 14 1 14 1 1 1 -0.01719 0.07396 0.06826 -0.00441 -0.00441 0.06826 0.00311 -0.00037 -0.00037 0.00312 -0.00253 -0.00253 0.02257 -0.00117 0.02257 -0.00117 -0.00018 -0.00018 -24.65577 83.14423 22.05371 -4.95507 -4.95257 22.05513 13.92166 -1.65707 -1.65777 13.92797 -2.84312 -2.84320 7.29104 -5.23626 7.29107 -5.23627 -0.78862 -0.78860 -8.79779 29.66793 7.86931 -1.76809 -1.76720 7.86982 4.96760 -0.59129 -0.59153 4.96985 -1.01450 -1.01452 2.60162 -1.86843 2.60163 -1.86843 -0.28140 -0.28139 -8.22428 27.73393 7.35633 -1.65283 -1.65200 7.35680 4.64377 -0.55274 -0.55297 4.64587 -0.94836 -0.94839 2.43203 -1.74663 2.43204 -1.74663 -0.26305 -0.26305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.000484 -0.318182 -0.242307 0.007269 0.007263 -0.242305 -0.021007 0.005509 0.005509 -0.021007 0.000521 0.000521 -0.082080 -0.005569 -0.082080 -0.005569 0.002644 0.002644 -0.033846 -0.308279 -0.127343 -0.008477 -0.008483 -0.127332 0.025229 -0.001760 -0.001760 0.025227 -0.006104 -0.006104 -0.077334 0.010335 -0.077334 0.010335 -0.000922 -0.000922 0.033363 0.626461 0.369650 0.001208 0.001221 0.369636 -0.004221 -0.003749 -0.003749 -0.004221 0.005583 0.005583 0.159414 -0.004766 0.159415 -0.004766 -0.001722 -0.001722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000000 -0.000000 -0.004037 0.001750 -0.001750 0.004043 -0.009075 0.003541 -0.003542 0.009075 -0.000852 0.000852 0.006467 0.000889 -0.006467 -0.000889 -0.001956 0.001956 0.000001 0.000000 0.017044 0.006591 -0.006591 -0.017056 -0.003228 0.001284 -0.001285 0.003228 -0.000604 0.000604 0.010011 0.000224 -0.010010 -0.000224 0.000282 -0.000283 0.003788 -0.099840 -0.264886 0.000348 0.000346 -0.264896 0.015370 0.000648 0.000648 0.015371 0.000316 0.000316 0.053205 -0.002355 0.053205 -0.002355 -0.000235 -0.000235 0.0 0.9984 -0.0561 1.0 -0.0 -0.0 0.0 0.0561 0.9984 -0.0341 5.0E-4 0.0336 -5.831 0.083 5.749 -2.081 0.03 2.051 -1.945 0.028 1.918 1 B 11 1.0E-4 0.9945 0.105 1.0 -1.0E-4 -0.0 0.0 -0.105 0.9945 -0.3188 -0.3182 0.637 -42.783 -42.697 85.48 -15.266 -15.235 30.501 -14.271 -14.242 28.513 2 C 13 0.7442 -0.6057 -0.2815 0.6675 0.6894 0.2812 0.0237 -0.3972 0.9174 -0.2455 -0.2393 0.4848 -9.467 -9.229 18.696 -3.378 -3.293 6.671 -3.158 -3.079 6.236 3 N 14 -0.1299 0.9902 0.0517 -0.5251 -0.1129 0.8435 0.8411 0.0825 0.5346 -0.0087 -0.0029 0.0116 -1.166 -0.395 1.561 -0.416 -0.141 0.557 -0.389 -0.132 0.521 4 C 13 0.1301 0.9901 0.0519 0.5256 -0.1132 0.8432 0.8407 -0.0824 -0.5351 -0.0087 -0.0029 0.0116 -1.167 -0.394 1.561 -0.416 -0.141 0.557 -0.389 -0.131 0.521 5 C 13 0.7441 0.6058 0.2815 -0.6676 0.6894 0.2812 -0.0237 -0.3972 0.9174 -0.2455 -0.2393 0.4848 -9.467 -9.229 18.696 -3.378 -3.293 6.671 -3.158 -3.078 6.236 6 N 14 0.9836 0.1787 0.0232 0.0477 -0.3822 0.9229 -0.1738 0.9066 0.3844 -0.0227 -0.0108 0.0335 -12.129 -5.737 17.866 -4.328 -2.047 6.375 -4.046 -1.914 5.959 7 H 1 -0.0625 -0.1886 0.9801 -0.392 0.9077 0.1497 0.9179 0.3748 0.1306 -0.004 -0.0032 0.0071 -2.11 -1.698 3.808 -0.753 -0.606 1.359 -0.704 -0.566 1.27 8 H 1 0.0624 -0.1887 0.9801 0.392 0.9077 0.1498 0.9178 -0.3748 -0.1306 -0.004 -0.0032 0.0071 -2.11 -1.698 3.808 -0.753 -0.606 1.359 -0.704 -0.566 1.27 9 H 1 0.9836 -0.1787 -0.0231 -0.0477 -0.3822 0.9228 0.1738 0.9066 0.3845 -0.0227 -0.0108 0.0335 -12.128 -5.738 17.866 -4.328 -2.047 6.375 -4.046 -1.914 5.959 10 H 1 0.1237 0.9921 -0.0202 0.9848 -0.1202 0.1256 -0.1222 0.0355 0.9919 -0.0062 5.0E-4 0.0057 -0.834 0.074 0.761 -0.298 0.026 0.271 -0.278 0.025 0.254 11 C 13 -0.1237 0.9921 -0.0202 0.9848 0.1202 -0.1256 0.1222 0.0355 0.9919 -0.0062 5.0E-4 0.0057 -0.834 0.074 0.761 -0.298 0.026 0.271 -0.278 0.025 0.254 12 C 13 -0.4523 0.8759 -0.1681 0.8908 0.4343 -0.1335 0.0439 0.2101 0.9767 -0.0909 -0.0804 0.1713 -3.505 -3.102 6.607 -1.251 -1.107 2.358 -1.169 -1.035 2.204 13 N 14 0.8841 -0.1148 -0.453 0.4645 0.1085 0.8789 0.0518 0.9874 -0.1492 -0.0058 -0.0049 0.0107 -3.094 -2.635 5.729 -1.104 -0.94 2.044 -1.032 -0.879 1.911 14 H 1 0.4523 0.8759 -0.1681 0.8908 -0.4343 0.1335 -0.0439 0.2101 0.9767 -0.0909 -0.0804 0.1713 -3.505 -3.102 6.607 -1.251 -1.107 2.358 -1.169 -1.035 2.204 15 N 14 0.8841 0.1148 0.4529 -0.4643 0.1085 0.879 -0.0518 0.9874 -0.1492 -0.0058 -0.0049 0.0107 -3.094 -2.635 5.729 -1.104 -0.94 2.044 -1.032 -0.879 1.911 16 H 1 0.2737 0.7232 0.6341 -0.3048 -0.56 0.7703 0.9122 -0.4042 0.0671 -0.0019 -0.0017 0.0035 -0.997 -0.887 1.884 -0.356 -0.317 0.672 -0.333 -0.296 0.629 17 H 1 PT3707.400S 2024-09-23T11:42:13.000 -14.46259 -14.46255 -14.42604 -14.42597 -10.31788 -10.31717 -10.30438 -10.29374 -10.29302 -6.82095 -1.08392 -1.02160 -0.96575 -0.92982 -0.83094 -0.77666 -0.71783 -0.67838 -0.65663 -0.63900 -0.63674 -0.56568 -0.55034 -0.52058 -0.50928 -0.50675 -0.49179 -0.47635 -0.46437 -0.45366 -0.44773 -0.39160 -0.35153 -0.32980 -0.25804 -0.15636 0.11488 0.13212 0.14640 0.15120 0.16282 0.18974 0.19389 0.19923 0.21153 0.21800 0.24086 0.24862 0.26470 0.28410 0.30898 0.33746 0.35057 0.35079 0.38188 0.43306 0.45138 0.45251 0.45528 0.49940 0.50121 0.52381 0.54471 0.57848 0.57859 0.59953 0.60241 0.61010 0.61528 0.61653 0.66281 0.67389 0.68162 0.72478 0.73210 0.74696 0.75554 0.76112 0.78437 0.79517 0.80846 0.84564 0.84920 0.87263 0.87463 0.87945 0.88318 0.91839 0.93836 0.94500 0.95259 0.99072 1.04047 1.07567 1.08773 1.09487 1.11232 1.15156 1.16209 1.19154 1.20395 1.21615 1.21677 1.22792 1.28037 1.29136 1.32747 1.33479 1.43043 1.43582 1.43974 1.47446 1.51479 1.55637 1.58588 1.65729 1.71639 1.74482 1.75839 1.76301 1.78253 1.80755 1.82525 1.84465 1.85448 1.88744 1.89434 1.93881 1.94274 1.94915 1.97014 1.98318 2.01933 2.03338 2.05559 2.07616 2.09063 2.09667 2.09951 2.11934 2.12363 2.15602 2.23416 2.26251 2.27036 2.32806 2.35788 2.40421 2.42340 2.44384 2.46189 2.49467 2.51622 2.57360 2.58026 2.63463 2.69020 2.74441 2.76482 2.80071 2.82540 2.84926 2.84985 2.86821 2.90175 2.93813 2.96070 3.00060 3.00993 3.07692 3.12998 3.14672 3.16195 3.21443 3.33038 3.48593 3.49404 3.63593 3.66170 3.69939 -14.45891 -14.45887 -14.42464 -14.42457 -10.31790 -10.31720 -10.29795 -10.29371 -10.29299 -6.82096 -1.07612 -1.01934 -0.95670 -0.92648 -0.82484 -0.77473 -0.70618 -0.67609 -0.65461 -0.63819 -0.63036 -0.55779 -0.54793 -0.51916 -0.50698 -0.50365 -0.47529 -0.47502 -0.45845 -0.45212 -0.43860 -0.36201 -0.34148 -0.30385 -0.24505 0.07289 0.12025 0.13351 0.14897 0.15465 0.16355 0.19029 0.19486 0.20227 0.21334 0.22948 0.24891 0.25547 0.26906 0.28707 0.31155 0.33745 0.35138 0.35801 0.38238 0.43597 0.45176 0.45546 0.46076 0.50295 0.50447 0.52463 0.54780 0.57939 0.58143 0.60183 0.60659 0.61170 0.61910 0.62039 0.66333 0.67962 0.68196 0.73336 0.73750 0.75039 0.75691 0.76335 0.78952 0.79876 0.80900 0.84833 0.85222 0.87611 0.87998 0.88231 0.89004 0.92526 0.94687 0.95105 0.95655 0.99638 1.04879 1.07774 1.09578 1.09624 1.11603 1.15456 1.16359 1.19616 1.20478 1.21851 1.22234 1.23074 1.28382 1.29277 1.32882 1.33697 1.43351 1.43829 1.44438 1.47669 1.52188 1.56342 1.58679 1.66068 1.71722 1.74560 1.76509 1.76518 1.78540 1.81161 1.82738 1.84726 1.85901 1.88920 1.89665 1.94045 1.94740 1.95019 1.98211 1.98388 2.02069 2.03535 2.06094 2.08290 2.09600 2.09772 2.10205 2.12233 2.12508 2.16225 2.24705 2.26344 2.27375 2.33519 2.36308 2.40723 2.42845 2.44707 2.46976 2.49661 2.51834 2.57557 2.58458 2.64278 2.70004 2.74836 2.76944 2.80376 2.82866 2.85051 2.86209 2.87200 2.91015 2.94770 2.96580 3.00321 3.01706 3.08389 3.13180 3.15012 3.16450 3.22040 3.33218 3.49024 3.49888 3.63778 3.66409 3.70007 2-A. -5.11134566e-01 -3.04559323e-05 1.06355373e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2992 -0.0001 0.0000 1.2992 -52.3518 -43.6751 -62.6854 0.0001 -0.0000 2.1694 0.5523 9.2290 -9.7813 0.0001 -0.0000 2.1694 -15.4525 -0.0007 0.0001 0.1975 -0.0005 -0.0003 -2.4883 0.0001 0.0001 -9.9121 -1633.9973 -276.7676 -72.2290 0.0003 0.0003 0.0006 6.9354 -0.0000 2.7209 -295.4885 -347.4152 -70.3703 4.2115 0.0000 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -438.7642251 0.755696 0. 0.750027 8.746E-9 7.685E-6 0.4106381,6.9895933,-7.4002314,0.0001263,-0.0001246,-0.8803394 C01 [X(C5H8B1N4)] 0.5111346 0.0000242 0.0000034 0.000009739 -0.000000578 0.000000599 -0.000002411 -0.000000555 -0.000000059 0.000006962 -0.000001531 -0.000001712 -0.000002099 0.000001096 0.000004191 -0.000002240 -0.000001165 -0.000004311 0.000007235 0.000002158 0.000002079 -0.000003593 -0.000002507 0.000001340 0.000001989 -0.000002033 0.000000111 0.000001974 0.000002022 -0.000000058 -0.000003535 0.000002457 -0.000001593 0.000010013 -0.000000548 -0.000001582 0.000009965 0.000000621 0.000001633 -0.000031803 -0.000005271 -0.000003171 0.000015242 0.000008053 0.000001577 -0.000031203 0.000005810 0.000002539 0.000014956 -0.000007999 -0.000001799 -0.000000625 -0.000000913 0.000001625 -0.000000566 0.000000883 -0.000001411 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.656,0,.0001;.8565,0,.0001;1.717,1.1178,-.0159;3.0379,.6726,-.0419;3.0379,-.6728,.042;1.717,-1.1179,.0161;1.4439,1.9604,-.5053;3.8762,1.361,-.1036;3.8762,-1.3612,.1036;1.4439,-1.9605,.5055;-2.869,.6668,.1161;-2.869,-.6668,-.1158;-1.554,-1.1205,-.1876;-1.3459,-2.073,-.4418;-1.554,1.1205,.1878;-1.3459,2.073,.442;-3.7225,1.3299,.2378;-3.7225,-1.3299,-.2375; Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 48 C1[X(C5H8BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.656,0,.0001;.8565,0,.0001;1.717,1.1178,-.0159;3.0379,.6726,-.0419;3.0379,-.6728,.042;1.717,-1.1179,.0161;1.4439,1.9604,-.5053;3.8762,1.361,-.1036;3.8762,-1.3612,.1036;1.4439,-1.9605,.5055;-2.869,.6668,.1161;-2.869,-.6668,-.1158;-1.554,-1.1205,-.1876;-1.3459,-2.073,-.4418;-1.554,1.1205,.1878;-1.3459,2.073,.442;-3.7225,1.3299,.2378;-3.7225,-1.3299,-.2375; coments 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 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5126 1.4482 1.4482 1.4108 1.4108 1.3941 1.0119 1.348 1.0865 1.3941 1.0865 1.0119 1.3536 1.3929 1.0876 1.3929 1.0876 1.0075 1.0075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 15 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3222 128.3233 103.3545 127.5836 127.5824 104.834 108.9683 120.0432 120.8357 108.5149 121.9905 129.4864 108.5149 129.4863 121.9905 108.9681 120.0425 120.835 109.2527 128.303 122.4442 109.2527 128.303 122.4442 109.0683 129.5011 121.0579 109.0683 129.501 121.058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 15 2 2 15 15 2 2 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 13 3 6 3 6 12 14 12 14 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 14 169.6707 -10.3289 -10.3299 169.6705 -179.8162 -6.8965 0.1842 173.1039 -179.8162 -6.8959 0.1834 173.1037 -178.595 -33.0147 1.4047 146.985 -178.5956 -33.018 1.4047 146.9823 -3.8017 177.15 -149.061 31.8907 4.6484 -176.3979 -176.3975 2.5562 -3.8017 -149.0583 177.1503 31.8937 0.6178 -179.2717 -179.2721 0.8384 -0.4992 -174.1253 179.3984 5.7723 -0.4997 -174.1253 179.3976 5.7719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00263 0.00376 0.00394 0.00403 0.00520 0.00853 0.01084 0.01229 0.01253 0.01740 0.01792 0.01879 0.03349 0.04455 0.04839 0.07350 0.09040 0.09063 0.09416 0.09529 0.10484 0.10663 0.10805 0.10931 0.13824 0.20696 0.21145 0.22309 0.25350 0.29631 0.30242 0.30831 0.34212 0.36234 0.37709 0.37727 0.38081 0.38197 0.38732 0.41449 0.43435 0.44427 0.47587 0.47715 0.49623 0.49637 0.55451 0.57346 Angle between quadratic step and forces= 38.07 degrees. 1 2 0.00007386 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.85835 2.73662 2.73662 2.66599 2.66599 2.63454 1.91222 2.54738 2.05324 2.63454 2.05324 1.91223 2.55802 2.63213 2.05534 2.63213 2.05534 1.90397 1.90397 2.23965 2.23966 1.80388 2.22675 2.22673 1.82970 1.90186 2.09515 2.10898 1.89394 2.12914 2.25996 1.89394 2.25996 2.12914 1.90185 2.09514 2.10897 1.90682 2.23931 2.13705 1.90682 2.23931 2.13705 1.90360 2.26022 2.11286 1.90360 2.26022 2.11286 2.96131 -0.18027 -0.18029 2.96131 -3.13839 -0.12037 0.00321 3.02123 -3.13838 -0.12036 0.00320 3.02123 -3.11707 -0.57622 0.02452 2.56537 -3.11708 -0.57627 0.02452 2.56533 -0.06635 3.09185 -2.60161 0.55660 0.08113 -3.07872 -3.07872 0.04461 -0.06635 -2.60156 3.09186 0.55665 0.01078 -3.12888 -3.12889 0.01463 -0.00871 -3.03906 3.13109 0.10075 -0.00872 -3.03906 3.13108 0.10074 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00017 0.00016 0.00001 -0.00017 0.00016 -0.00011 -0.00012 -0.00010 -0.00011 0.00000 0.00004 -0.00001 0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00006 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00000 0.00003 -0.00003 -0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00017 0.00016 0.00001 -0.00017 0.00016 -0.00011 -0.00012 -0.00010 -0.00011 0.00000 0.00004 -0.00001 0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00006 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00002 -0.00003 2.85836 2.73662 2.73662 2.66600 2.66600 2.63453 1.91222 2.54737 2.05324 2.63453 2.05324 1.91222 2.55803 2.63209 2.05534 2.63209 2.05534 1.90396 1.90396 2.23966 2.23966 1.80386 2.22675 2.22675 1.82969 1.90186 2.09511 2.10901 1.89394 2.12916 2.25993 1.89394 2.25993 2.12916 1.90186 2.09511 2.10901 1.90682 2.23929 2.13707 1.90682 2.23929 2.13707 1.90361 2.26005 2.11302 1.90361 2.26005 2.11302 2.96120 -0.18039 -0.18039 2.96120 -3.13839 -0.12032 0.00321 3.02127 -3.13839 -0.12032 0.00321 3.02127 -3.11708 -0.57623 0.02451 2.56537 -3.11708 -0.57623 0.02451 2.56536 -0.06633 3.09184 -2.60156 0.55662 0.08110 -3.07871 -3.07871 0.04466 -0.06633 -2.60156 3.09184 0.55662 0.01078 -3.12886 -3.12886 0.01469 -0.00871 -3.03906 3.13106 0.10071 -0.00871 -3.03906 3.13106 0.10071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000273 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.377865e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 15 2 13 15 3 6 4 7 5 8 6 9 10 12 15 17 13 18 14 16 1.5126 1.4482 1.4482 1.4108 1.4108 1.3941 1.0119 1.348 1.0865 1.3941 1.0865 1.0119 1.3536 1.3929 1.0876 1.3929 1.0876 1.0075 1.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 15 11 11 13 1 1 12 1 1 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 15 15 15 13 15 15 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 17 17 13 18 18 12 14 14 11 16 16 128.3222 128.3233 103.3545 127.5836 127.5824 104.834 108.9683 120.0432 120.8357 108.5149 121.9905 129.4864 108.5149 129.4863 121.9905 108.9681 120.0425 120.835 109.2527 128.303 122.4442 109.2527 128.303 122.4442 109.0683 129.5011 121.0579 109.0683 129.501 121.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 2 2 15 15 2 2 13 13 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 17 17 12 12 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 15 15 15 15 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 15 15 15 15 13 13 13 3 6 3 6 12 14 12 14 11 16 11 16 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 1 16 1 16 1 14 1 169.6707 -10.3289 -10.3299 169.6705 -179.8162 -6.8965 0.1842 173.1039 -179.8162 -6.8959 0.1834 173.1037 -178.595 -33.0147 1.4047 146.985 -178.5956 -33.018 1.4047 146.9823 -3.8017 177.15 -149.061 31.8907 4.6484 -176.3979 -176.3975 2.5562 -3.8017 -149.0583 177.1503 31.8937 0.6178 -179.2717 -179.2721 0.8384 -0.4992 -174.1253 179.3984 5.7723 -0.4997 -174.1253 179.3976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 190 A 180 A 180 306 190 36 35 480.1370412324 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086706908 0.000000 1.512572 0.000000 2.623204 1.410781 0.000000 3.754905 2.283098 1.394138 0.000000 3.754901 2.283099 2.225830 1.348013 0.000000 2.623192 1.410783 2.236007 2.225832 1.394141 0.000000 2.916929 2.108008 1.011905 2.100904 3.126297 3.134085 0.000000 4.733369 3.313892 2.174659 1.086526 2.204632 3.289692 2.537086 0.000000 4.733363 3.313893 3.289690 2.204632 1.086526 2.174662 4.161701 2.730100 0.000000 2.916911 2.108003 3.134072 3.126288 2.100900 1.011906 4.049045 4.161692 2.537087 0.000000 2.314121 3.786488 4.609993 5.908973 6.057278 4.921996 4.545392 6.784405 7.043452 5.065043 0.000000 2.314121 3.786483 4.922013 6.057277 5.908949 4.609957 5.065079 7.043457 6.784370 4.545344 1.353645 0.000000 1.448155 2.664871 3.967293 4.931767 4.619381 3.277326 4.310535 5.971015 5.443356 3.189550 2.239601 1.392862 0.000000 2.229012 3.056688 4.443472 5.188094 4.627355 3.240854 4.904654 6.259242 5.298574 2.948392 3.183922 2.098379 1.007537 0.000000 1.448154 2.664883 3.277369 4.619416 4.931784 3.967293 3.189598 5.443399 5.971030 4.310515 1.392862 2.239601 2.272242 3.261610 0.000000 2.229011 3.056705 3.240912 4.627411 5.188131 4.443487 2.948446 5.298642 6.259278 4.904642 2.098380 3.183923 3.261610 4.239123 1.007538 0.000000 3.350840 4.774142 5.449511 6.797984 7.053443 5.968954 5.257497 7.606438 8.062238 6.130995 1.087641 2.200094 3.299640 4.205879 2.179101 2.498361 0.000000 3.350840 4.774134 5.968966 7.053434 6.797950 5.449466 6.131030 8.062235 7.606390 5.257443 2.200094 1.087641 2.179101 2.498359 3.299639 4.205880 2.701957 0.000000 C5H8BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:.75,0,0;-.7626,0,0;-1.623,-1.1156,-.0733;-2.9439,-.6697,-.0764;-2.9439,.6697,.0764;-1.623,1.1156,.0733;-1.35,-1.9319,-.6053;-3.7823,-1.354,-.1733;-3.7823,1.354,.1733;-1.3499,1.9319,.6053;2.9629,-.6719,.0816;2.9629,.6719,-.0816;1.648,1.1287,-.13;1.4399,2.0929,-.335;1.648,-1.1287,.13;1.4399,-2.0929,.335;3.8164,-1.3403,.1691;3.8164,1.3404,-.1691; 4.2900014 0.7778148 0.6618819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -438.764225090302 -438.764225090 1 0.7557 4.341581276338e+02 -1.980311052861e+03 6.272603295957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572787014 LenY= 1572750473 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7557 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5379 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=545923953. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.80D-14 1.75D-09 XBig12= 1.02D+02 5.31D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.80D-14 1.75D-09 XBig12= 1.33D+01 4.02D-01. 54 vectors produced by pass 2 Test12= 1.80D-14 1.75D-09 XBig12= 2.98D-01 1.17D-01. 54 vectors produced by pass 3 Test12= 1.80D-14 1.75D-09 XBig12= 5.88D-03 1.99D-02. 54 vectors produced by pass 4 Test12= 1.80D-14 1.75D-09 XBig12= 9.63D-05 1.88D-03. 54 vectors produced by pass 5 Test12= 1.80D-14 1.75D-09 XBig12= 9.92D-07 1.59D-04. 54 vectors produced by pass 6 Test12= 1.80D-14 1.75D-09 XBig12= 8.60D-09 1.17D-05. 40 vectors produced by pass 7 Test12= 1.80D-14 1.75D-09 XBig12= 8.85D-11 1.04D-06. 10 vectors produced by pass 8 Test12= 1.80D-14 1.75D-09 XBig12= 6.74D-13 8.95D-08. 3 vectors produced by pass 9 Test12= 1.80D-14 1.75D-09 XBig12= 5.20D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 431 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.508 -0.000 92.684 -0.000 1.064 47.555 112.552 -0.000 114.572 0.000 0.380 57.527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 B C N C C N H H H H C C N H N H H H 11 13 14 13 13 14 1 1 1 1 13 13 14 1 14 1 1 1 -0.01719 0.07396 0.06826 -0.00441 -0.00441 0.06826 0.00311 -0.00037 -0.00037 0.00312 -0.00253 -0.00253 0.02257 -0.00117 0.02257 -0.00117 -0.00018 -0.00018 -24.65581 83.14437 22.05369 -4.95502 -4.95257 22.05510 13.92171 -1.65709 -1.65777 13.92801 -2.84313 -2.84320 7.29105 -5.23626 7.29107 -5.23627 -0.78862 -0.78860 -8.79781 29.66798 7.86931 -1.76808 -1.76720 7.86981 4.96761 -0.59129 -0.59153 4.96986 -1.01450 -1.01452 2.60163 -1.86843 2.60164 -1.86843 -0.28140 -0.28139 -8.22429 27.73398 7.35632 -1.65282 -1.65200 7.35679 4.64378 -0.55275 -0.55297 4.64588 -0.94837 -0.94839 2.43203 -1.74663 2.43204 -1.74663 -0.26305 -0.26305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.000484 -0.318182 -0.242307 0.007269 0.007263 -0.242305 -0.021007 0.005509 0.005509 -0.021007 0.000521 0.000521 -0.082080 -0.005569 -0.082080 -0.005569 0.002644 0.002644 -0.033846 -0.308279 -0.127343 -0.008477 -0.008483 -0.127332 0.025229 -0.001760 -0.001760 0.025227 -0.006104 -0.006104 -0.077334 0.010335 -0.077335 0.010335 -0.000922 -0.000922 0.033363 0.626461 0.369650 0.001208 0.001221 0.369636 -0.004221 -0.003749 -0.003749 -0.004221 0.005583 0.005583 0.159414 -0.004766 0.159415 -0.004766 -0.001722 -0.001722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000000 -0.000000 -0.004037 0.001750 -0.001750 0.004043 -0.009075 0.003541 -0.003542 0.009075 -0.000852 0.000852 0.006467 0.000889 -0.006467 -0.000889 -0.001956 0.001956 0.000001 0.000000 0.017044 0.006591 -0.006591 -0.017056 -0.003228 0.001284 -0.001285 0.003228 -0.000604 0.000604 0.010011 0.000224 -0.010010 -0.000224 0.000282 -0.000283 0.003788 -0.099840 -0.264886 0.000348 0.000346 -0.264896 0.015370 0.000648 0.000648 0.015371 0.000316 0.000316 0.053205 -0.002355 0.053205 -0.002355 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0.089076 0.205105 7 0.118301e+01 0.072988 0.168061 8 0.115077e+01 0.060987 0.140428 9 0.112279e+01 0.050300 0.115821 10 0.112096e+01 0.049592 0.114190 11 0.110510e+01 0.043403 0.099939 12 0.106371e+01 0.026823 0.061762 13 0.105463e+01 0.023100 0.053190 14 0.105377e+01 0.022745 0.052372 0.200000e+01 0.301030 0.693147 0.617107e+08 7.790361 17.937968 0.583997e+06 5.766411 13.277652 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2992 -0.0001 0.0000 1.2992 -52.3518 -43.6751 -62.6854 0.0001 -0.0000 2.1694 0.5523 9.2290 -9.7813 0.0001 -0.0000 2.1694 -15.4525 -0.0007 0.0001 0.1975 -0.0005 -0.0003 -2.4883 0.0001 0.0001 -9.9121 -1633.9973 -276.7676 -72.2290 0.0003 0.0003 0.0006 6.9354 -0.0000 2.7209 -295.4885 -347.4152 -70.3703 4.2115 0.0000 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -438.7642251 0.755696 0. 0.750027 1.401E-9 7.684E-6 0.1441127 0.153156 -438.6110691 -438.6101249 -438.654946 0.4106392,6.9895927,-7.4002319,0.0001268,-0.0001245,-0.8803397 C01 [X(C5H8B1N4)] 0.5111344 0.0000241 0.0000034 1.6592593 -0.0000192 -0.0000238 -0.0000078 0.470838 0.07182 -0.0000285 0.0238655 0.1854604 0.1068859 0.000019 -0.0000048 0.000007 0.3523354 0.0303625 -0.0000037 0.0314982 -0.2294559 -0.6510256 0.3867501 0.0063854 -0.5312287 -0.6722237 -0.0732232 -0.1348475 -0.2951622 -0.1476671 0.2012934 -0.4432062 0.0015338 -0.1257842 0.1879176 0.0189106 0.0351771 0.1016631 -0.1714694 0.2012839 0.4431948 -0.0015464 0.1257726 0.1878714 0.0189097 -0.0351976 0.1016513 -0.1714793 -0.6509823 -0.3867634 -0.0063737 0.5312349 -0.6722196 -0.0732462 0.1348658 -0.2951639 -0.1476627 0.1248274 0.0148285 -0.006984 0.039522 0.2493868 0.0181866 0.0643687 0.1933488 0.2497478 0.0002144 -0.0401441 0.0065961 -0.046238 0.0578836 0.008401 0.0151678 -0.0220071 0.1726398 0.0002148 0.0401449 -0.006589 0.0462389 0.0578795 0.0083995 -0.0151571 -0.022012 0.1726413 0.1248227 -0.0148185 0.0069907 -0.0395166 0.249384 0.0181899 -0.0643673 0.1933618 0.2497407 0.1816146 0.4289331 0.0701137 0.1594911 0.1255457 0.0425202 0.0295817 0.0303846 -0.1611222 0.1816128 -0.4289302 -0.0701198 -0.1594901 0.1255483 0.0425257 -0.0295904 0.0304006 -0.1611178 -0.8458218 0.3489717 0.0522079 -0.4570201 -0.5855816 -0.0216163 -0.0240603 0.0222319 -0.3508849 0.1472481 0.0228517 -0.0004152 0.0621954 0.1889064 -0.0215168 -0.0025644 -0.0427763 0.2686246 -0.8458172 -0.3489618 -0.0521949 0.457019 -0.585592 -0.0216303 0.0240849 0.0222384 -0.3508842 0.1472465 -0.0228509 0.0004188 -0.0621957 0.1889076 -0.0215152 0.0025682 -0.0427762 0.2686251 -0.0414378 0.0489161 0.0094737 0.0606905 0.0366058 -0.0227397 0.0140034 -0.0153727 0.1621319 -0.0414392 -0.0489156 -0.0094686 -0.0606904 0.0366068 -0.0227382 -0.0140008 -0.0153739 0.1621318 133.5075679|-0.0006435|92.6739011|-0.0014725|1.2532385|47.5646756 0.000009713 -0.000000589 0.000000598 -0.000002412 -0.000000553 -0.000000059 0.000006965 -0.000001516 -0.000001709 -0.000002087 0.000001086 0.000004189 -0.000002228 -0.000001152 -0.000004310 0.000007238 0.000002144 0.000002076 -0.000003596 -0.000002503 0.000001337 0.000001986 -0.000002034 0.000000111 0.000001973 0.000002022 -0.000000058 -0.000003538 0.000002451 -0.000001590 0.000010001 -0.000000564 -0.000001584 0.000009969 0.000000625 0.000001634 -0.000031807 -0.000005266 -0.000003175 0.000015242 0.000008059 0.000001579 -0.000031197 0.000005810 0.000002540 0.000014958 -0.000007994 -0.000001798 -0.000000622 -0.000000914 0.000001625 -0.000000557 0.000000890 -0.000001409 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.656,0,.0001;.8565,0,.0001;1.717,1.1178,-.0159;3.0379,.6726,-.0419;3.0379,-.6728,.042;1.717,-1.1179,.0161;1.4439,1.9604,-.5053;3.8762,1.361,-.1036;3.8762,-1.3612,.1036;1.4439,-1.9605,.5055;-2.869,.6668,.1161;-2.869,-.6668,-.1158;-1.554,-1.1205,-.1876;-1.3459,-2.073,-.4418;-1.554,1.1205,.1878;-1.3459,2.073,.442;-3.7225,1.3299,.2378;-3.7225,-1.3299,-.2375; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 C1[X(C5H8BN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:-.656,0,.0001;.8565,0,.0001;1.717,1.1178,-.0159;3.0379,.6726,-.0419;3.0379,-.6728,.042;1.717,-1.1179,.0161;1.4439,1.9604,-.5053;3.8762,1.361,-.1036;3.8762,-1.3612,.1036;1.4439,-1.9605,.5055;-2.869,.6668,.1161;-2.869,-.6668,-.1158;-1.554,-1.1205,-.1876;-1.3459,-2.073,-.4418;-1.554,1.1205,.1878;-1.3459,2.073,.442;-3.7225,1.3299,.2378;-3.7225,-1.3299,-.2375; chk=86.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 11 12 14 12 12 14 1 1 1 1 12 12 14 1 14 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 2 1 2 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 480 A 422 A 422 646 480 36 35 480.1370412324 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086706908 0.000000 1.512572 0.000000 2.623204 1.410781 0.000000 3.754905 2.283098 1.394138 0.000000 3.754901 2.283099 2.225830 1.348013 0.000000 2.623192 1.410783 2.236007 2.225832 1.394141 0.000000 2.916929 2.108008 1.011905 2.100904 3.126297 3.134085 0.000000 4.733369 3.313892 2.174659 1.086526 2.204632 3.289692 2.537086 0.000000 4.733363 3.313893 3.289690 2.204632 1.086526 2.174662 4.161701 2.730100 0.000000 2.916911 2.108003 3.134072 3.126288 2.100900 1.011906 4.049045 4.161692 2.537087 0.000000 2.314121 3.786488 4.609993 5.908973 6.057278 4.921996 4.545392 6.784405 7.043452 5.065043 0.000000 2.314121 3.786483 4.922013 6.057277 5.908949 4.609957 5.065079 7.043457 6.784370 4.545344 1.353645 0.000000 1.448155 2.664871 3.967293 4.931767 4.619381 3.277326 4.310535 5.971015 5.443356 3.189550 2.239601 1.392862 0.000000 2.229012 3.056688 4.443472 5.188094 4.627355 3.240854 4.904654 6.259242 5.298574 2.948392 3.183922 2.098379 1.007537 0.000000 1.448154 2.664883 3.277369 4.619416 4.931784 3.967293 3.189598 5.443399 5.971030 4.310515 1.392862 2.239601 2.272242 3.261610 0.000000 2.229011 3.056705 3.240912 4.627411 5.188131 4.443487 2.948446 5.298642 6.259278 4.904642 2.098380 3.183923 3.261610 4.239123 1.007538 0.000000 3.350840 4.774142 5.449511 6.797984 7.053443 5.968954 5.257497 7.606438 8.062238 6.130995 1.087641 2.200094 3.299640 4.205879 2.179101 2.498361 0.000000 3.350840 4.774134 5.968966 7.053434 6.797950 5.449466 6.131030 8.062235 7.606390 5.257443 2.200094 1.087641 2.179101 2.498359 3.299639 4.205880 2.701957 0.000000 C5H8BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,15,13/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3/rA:18nBC3NC3C3NHHHHC3C3NHNHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s1s12;s13;s1s11;s15;s11;s12;/rC:.75,0,0;-.7626,0,0;-1.623,-1.1156,-.0733;-2.9439,-.6697,-.0764;-2.9439,.6697,.0764;-1.623,1.1156,.0733;-1.35,-1.9319,-.6053;-3.7823,-1.354,-.1733;-3.7823,1.354,.1733;-1.3499,1.9319,.6053;2.9629,-.6719,.0816;2.9629,.6719,-.0816;1.648,1.1287,-.13;1.4399,2.0929,-.335;1.648,-1.1287,.13;1.4399,-2.0929,.335;3.8164,-1.3403,.1691;3.8164,1.3404,-.1691; 4.2900014 0.7778148 0.6618819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -439.010449915263 -439.066759055613 -0.056309140350 -439.241577592789 -0.174818537176 -439.242417401164 -0.000839808376 -439.242468139791 -0.000050738626 -439.242471871982 -0.000003732191 -439.242472652098 -0.000000780115 -439.242472796464 -0.000000144366 -439.242472830615 -0.000000034151 -439.242472840912 -0.000000010297 -439.242472841963 -0.000000001051 -439.242472842164 -0.000000000201 -439.242472842185 -0.000000000020 -439.242472842190 -0.000000000005 -439.242472842 14 0.7560 4.369480261689e+02 -1.983803700377e+03 6.274848308239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572392878 LenY= 1572161998 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 B C N C C N H H H H C C N H N H H H 11 13 14 13 13 14 1 1 1 1 13 13 14 1 14 1 1 1 -0.01669 0.01529 0.03223 -0.00332 -0.00332 0.03224 0.00357 -0.00040 -0.00040 0.00357 -0.00246 -0.00246 0.00904 -0.00119 0.00904 -0.00119 -0.00019 -0.00019 -23.94411 17.19110 10.41527 -3.73726 -3.73651 10.41644 15.94021 -1.80933 -1.80996 15.94699 -2.76394 -2.76394 2.92217 -5.31325 2.92219 -5.31326 -0.84011 -0.84010 -8.54385 6.13421 3.71643 -1.33355 -1.33328 3.71685 5.68786 -0.64561 -0.64584 5.69028 -0.98624 -0.98624 1.04270 -1.89590 1.04271 -1.89590 -0.29977 -0.29977 -7.98690 5.73433 3.47416 -1.24661 -1.24637 3.47455 5.31708 -0.60353 -0.60374 5.31934 -0.92195 -0.92195 0.97473 -1.77231 0.97474 -1.77231 -0.28023 -0.28023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.001441 -0.333711 -0.249173 0.006713 0.006707 -0.249170 -0.020454 0.005239 0.005239 -0.020453 0.000516 0.000516 -0.085381 -0.005664 -0.085381 -0.005664 0.002467 0.002467 -0.035331 -0.321504 -0.133790 -0.008850 -0.008856 -0.133778 0.024712 -0.001654 -0.001655 0.024711 -0.006103 -0.006102 -0.079978 0.009662 -0.079978 0.009662 -0.000912 -0.000912 0.036773 0.655216 0.382963 0.002137 0.002149 0.382948 -0.004259 -0.003584 -0.003584 -0.004258 0.005587 0.005587 0.165359 -0.003998 0.165359 -0.003998 -0.001555 -0.001555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000000 -0.000000 -0.003480 0.001763 -0.001764 0.003485 -0.009298 0.003510 -0.003511 0.009299 -0.000833 0.000833 0.006551 0.000924 -0.006551 -0.000925 -0.001921 0.001921 0.000001 0.000000 0.015939 0.006899 -0.006900 -0.015951 -0.002022 0.001282 -0.001282 0.002022 -0.000570 0.000570 0.010625 0.000303 -0.010624 -0.000303 0.000282 -0.000282 0.004221 -0.111818 -0.271195 0.000125 0.000123 -0.271205 0.013293 0.000696 0.000696 0.013294 0.000288 0.000288 0.056228 -0.002056 0.056228 -0.002056 -0.000251 -0.000251 0.0 0.9983 -0.0582 1.0 -0.0 -0.0 0.0 0.0582 0.9983 -0.0356 -0.0014 0.037 -6.091 -0.247 6.338 -2.174 -0.088 2.262 -2.032 -0.082 2.114 1 B 11 1.0E-4 0.9937 0.1123 1.0 -1.0E-4 -0.0 0.0 -0.1123 0.9937 -0.3341 -0.3337 0.6679 -44.839 -44.781 89.62 -16.0 -15.979 31.978 -14.957 -14.937 29.894 2 C 13 0.6794 -0.6686 -0.3022 0.7335 0.6308 0.2532 0.0214 -0.3937 0.919 -0.2528 -0.2467 0.4995 -9.751 -9.513 19.265 -3.48 -3.395 6.874 -3.253 -3.173 6.426 3 N 14 -0.1438 0.9866 0.0773 -0.5666 -0.1461 0.8109 0.8114 0.0728 0.58 -0.0091 -0.0027 0.0118 -1.221 -0.363 1.584 -0.436 -0.13 0.565 -0.407 -0.121 0.528 4 C 13 0.1438 0.9866 0.0774 0.5671 -0.1463 0.8106 0.811 -0.0727 -0.5805 -0.0091 -0.0027 0.0118 -1.222 -0.362 1.584 -0.436 -0.129 0.565 -0.407 -0.121 0.528 5 C 13 0.6793 0.6687 0.3023 0.7335 -0.6308 -0.2531 -0.0214 -0.3937 0.919 -0.2528 -0.2467 0.4995 -9.751 -9.513 19.265 -3.48 -3.395 6.874 -3.253 -3.173 6.426 6 N 14 0.9779 0.205 -0.0415 0.1101 -0.3358 0.9355 -0.1779 0.9193 0.351 -0.0223 -0.0093 0.0316 -11.908 -4.945 16.853 -4.249 -1.765 6.014 -3.972 -1.65 5.622 7 H 1 -0.0439 -0.2408 0.9696 -0.4064 0.8909 0.2029 0.9127 0.3851 0.137 -0.0038 -0.0031 0.0069 -2.036 -1.652 3.688 -0.726 -0.59 1.316 -0.679 -0.551 1.23 8 H 1 0.0439 -0.241 0.9695 0.4064 0.8908 0.203 0.9126 -0.3851 -0.137 -0.0038 -0.0031 0.0069 -2.036 -1.653 3.688 -0.726 -0.59 1.316 -0.679 -0.551 1.23 9 H 1 0.9779 -0.2051 0.0415 -0.1101 -0.3358 0.9355 0.1779 0.9193 0.351 -0.0223 -0.0093 0.0316 -11.907 -4.946 16.853 -4.249 -1.765 6.014 -3.972 -1.65 5.622 10 H 1 0.1213 0.9924 -0.0183 0.9859 -0.1183 0.1183 -0.1153 0.0324 0.9928 -0.0062 5.0E-4 0.0057 -0.833 0.073 0.76 -0.297 0.026 0.271 -0.278 0.024 0.253 11 C 13 -0.1213 0.9924 -0.0183 0.9859 0.1183 -0.1183 0.1153 0.0324 0.9928 -0.0062 5.0E-4 0.0057 -0.833 0.073 0.76 -0.297 0.026 0.271 -0.278 0.024 0.253 12 C 13 -0.4417 0.8804 -0.1726 0.896 0.4234 -0.1337 0.0447 0.2137 0.9759 -0.0943 -0.0839 0.1782 -3.636 -3.235 6.871 -1.298 -1.154 2.452 -1.213 -1.079 2.292 13 N 14 0.9609 -0.092 -0.2613 0.2714 0.1236 0.9545 0.0555 0.9881 -0.1438 -0.0058 -0.0042 0.01 -3.113 -2.229 5.342 -1.111 -0.796 1.906 -1.038 -0.744 1.782 14 H 1 0.4417 0.8804 -0.1726 0.896 -0.4234 0.1337 -0.0447 0.2137 0.9759 -0.0943 -0.0839 0.1782 -3.636 -3.235 6.871 -1.298 -1.154 2.452 -1.213 -1.079 2.292 15 N 14 0.9609 0.092 0.2613 -0.2714 0.1236 0.9545 -0.0555 0.9881 -0.1438 -0.0058 -0.0042 0.01 -3.113 -2.229 5.342 -1.111 -0.796 1.906 -1.038 -0.744 1.782 16 H 1 0.3498 0.8427 0.4094 -0.2304 -0.3462 0.9094 0.9081 -0.4124 0.073 -0.0018 -0.0015 0.0034 -0.977 -0.817 1.794 -0.349 -0.291 0.64 -0.326 -0.272 0.598 17 H 1 PT2428.600S 2024-09-23T11:47:36.000 -14.45622 -14.45621 -14.41948 -14.41947 -10.30870 -10.30788 -10.30112 -10.28487 -10.28409 -6.81468 -1.09527 -1.03434 -0.97914 -0.94382 -0.84146 -0.78794 -0.72539 -0.68500 -0.66177 -0.64664 -0.64178 -0.56866 -0.55385 -0.52381 -0.51120 -0.50941 -0.49521 -0.47898 -0.46909 -0.45657 -0.45131 -0.39644 -0.35701 -0.33409 -0.26285 -0.16377 0.09668 0.10492 0.11547 0.13186 0.13849 0.15414 0.15460 0.16801 0.16991 0.18028 0.18349 0.20617 0.20988 0.23252 0.24330 0.25066 0.25439 0.26002 0.26411 0.29041 0.30841 0.31327 0.32244 0.33608 0.34680 0.35261 0.37440 0.38215 0.38478 0.40078 0.41044 0.41193 0.43365 0.43790 0.44119 0.45314 0.45847 0.47683 0.47730 0.49264 0.49654 0.50388 0.50756 0.51344 0.52008 0.52705 0.53524 0.53959 0.54558 0.55477 0.55622 0.58688 0.59076 0.59599 0.59794 0.61093 0.63948 0.64353 0.65485 0.67375 0.69104 0.71333 0.72306 0.72766 0.74188 0.74356 0.75097 0.76072 0.77724 0.80419 0.82538 0.83123 0.83486 0.85071 0.85492 0.87082 0.91320 0.93833 0.94941 0.96356 0.98255 0.98696 1.01283 1.01990 1.02830 1.05037 1.05580 1.06727 1.07517 1.08250 1.08360 1.10686 1.12612 1.14097 1.14669 1.15559 1.17598 1.18156 1.18780 1.23786 1.24459 1.24717 1.25163 1.27612 1.28606 1.28676 1.30438 1.31602 1.33518 1.34425 1.34476 1.36512 1.36762 1.39605 1.40272 1.41094 1.41210 1.43689 1.47250 1.47590 1.48074 1.50965 1.52219 1.55057 1.56343 1.56612 1.57801 1.58609 1.61212 1.62238 1.62842 1.63506 1.64367 1.67469 1.68507 1.69915 1.71232 1.73949 1.74064 1.76486 1.78677 1.80070 1.82323 1.84041 1.84632 1.85798 1.86975 1.91179 1.91787 1.93826 1.96215 1.96639 1.98028 1.98880 2.01638 2.05946 2.06489 2.10488 2.11576 2.16442 2.17220 2.18756 2.20430 2.24785 2.25036 2.28663 2.29432 2.30104 2.33895 2.35493 2.37872 2.38983 2.39765 2.42209 2.45592 2.47859 2.49211 2.53226 2.53278 2.58333 2.60380 2.62624 2.64435 2.67895 2.69584 2.69918 2.71784 2.72913 2.74261 2.76351 2.80465 2.81457 2.84705 2.86630 2.88209 2.88868 2.90292 2.92945 2.97685 2.97744 2.99627 3.01065 3.01860 3.03086 3.04259 3.04586 3.05333 3.08981 3.09648 3.11150 3.12522 3.14687 3.14856 3.16491 3.17595 3.19760 3.21922 3.21958 3.24317 3.25141 3.27866 3.28261 3.29071 3.29492 3.30512 3.31001 3.32452 3.33759 3.35684 3.37573 3.38491 3.39912 3.42373 3.42955 3.42993 3.46166 3.48450 3.51602 3.52784 3.54537 3.54840 3.56225 3.57763 3.59702 3.61479 3.62235 3.62454 3.65099 3.66060 3.67656 3.71550 3.71788 3.72618 3.73623 3.74958 3.76046 3.76947 3.80162 3.80493 3.82257 3.84646 3.88484 3.89880 3.90495 3.90656 3.93330 3.96433 3.96603 3.99910 3.99986 4.00516 4.00593 4.00748 4.01789 4.03118 4.05995 4.07642 4.09572 4.12071 4.13279 4.17138 4.17960 4.20025 4.22393 4.25314 4.25856 4.28059 4.29412 4.30802 4.35813 4.37961 4.39089 4.41810 4.43765 4.44581 4.45863 4.46115 4.47284 4.48903 4.52157 4.54859 4.57737 4.61593 4.62754 4.65689 4.66693 4.69955 4.75095 4.76102 4.78219 4.80517 4.80603 4.81469 4.84057 4.86062 4.86447 4.88560 4.88995 4.89943 4.92955 4.93015 4.99926 5.01903 5.02533 5.03880 5.03891 5.05802 5.11560 5.12724 5.15583 5.16040 5.16234 5.18115 5.19881 5.24564 5.28814 5.29850 5.34186 5.34244 5.35590 5.37752 5.43497 5.44065 5.44740 5.45707 5.47915 5.50027 5.53493 5.54518 5.57030 5.60878 5.64496 5.66089 5.72206 5.74970 5.75456 5.76978 5.79835 5.82140 5.85756 6.00445 6.02462 6.03499 6.09751 6.16372 6.19973 6.27764 6.28048 6.35183 6.45204 6.63642 6.63812 6.67945 6.77566 6.89837 6.94230 16.20232 22.87494 23.13287 23.32137 23.64711 23.66075 32.77760 32.91553 32.95605 33.00357 -14.45263 -14.45262 -14.41811 -14.41810 -10.30871 -10.30790 -10.29477 -10.28485 -10.28407 -6.81471 -1.08764 -1.03211 -0.97037 -0.94053 -0.83536 -0.78604 -0.71322 -0.68299 -0.65963 -0.64592 -0.63573 -0.56081 -0.55151 -0.52247 -0.50893 -0.50646 -0.47943 -0.47767 -0.46313 -0.45522 -0.44268 -0.36808 -0.34727 -0.30791 -0.25003 0.06268 0.09791 0.10866 0.11739 0.13387 0.13932 0.15370 0.15643 0.17044 0.17110 0.18348 0.18442 0.20620 0.21743 0.23984 0.24426 0.25641 0.25730 0.26394 0.26481 0.29050 0.31083 0.31410 0.32331 0.33686 0.34838 0.35287 0.37490 0.38252 0.38703 0.40717 0.41087 0.41539 0.43853 0.44222 0.44266 0.45520 0.46192 0.47893 0.47920 0.49410 0.49708 0.50669 0.51019 0.51487 0.52310 0.52902 0.53817 0.54168 0.54836 0.55723 0.55830 0.58926 0.59366 0.59954 0.60113 0.61688 0.64118 0.64429 0.65824 0.67614 0.69093 0.71464 0.72639 0.72778 0.74358 0.74418 0.75249 0.76162 0.77659 0.80515 0.82848 0.83223 0.83699 0.85646 0.85703 0.87173 0.91512 0.94027 0.95030 0.96536 0.98319 0.98963 1.01350 1.02194 1.03005 1.05126 1.05708 1.06835 1.07620 1.08334 1.08420 1.10888 1.12764 1.14213 1.15103 1.15702 1.17768 1.18316 1.19119 1.23866 1.24659 1.25013 1.25330 1.27832 1.28884 1.29417 1.30591 1.31777 1.33775 1.34621 1.34797 1.36653 1.37063 1.39758 1.40418 1.41131 1.41731 1.44008 1.47491 1.47817 1.48358 1.51093 1.52527 1.55157 1.56696 1.56759 1.58027 1.58799 1.61260 1.62764 1.62929 1.63639 1.64715 1.67722 1.68773 1.70179 1.71674 1.74384 1.74962 1.76756 1.79676 1.80740 1.82981 1.84517 1.85231 1.86092 1.87349 1.91473 1.92001 1.94022 1.96519 1.96988 1.98228 1.99034 2.01815 2.06527 2.06596 2.11112 2.12142 2.17070 2.17522 2.19048 2.20940 2.25291 2.25382 2.28894 2.29898 2.30675 2.34041 2.35726 2.38314 2.39317 2.40357 2.43009 2.45839 2.48831 2.49737 2.53466 2.53787 2.58634 2.60778 2.62861 2.65124 2.68066 2.70024 2.70148 2.72071 2.73505 2.74427 2.76691 2.80941 2.81634 2.85130 2.86745 2.88379 2.89172 2.90518 2.93153 2.97923 2.98280 3.00015 3.01615 3.02293 3.03461 3.04614 3.04804 3.05735 3.09271 3.09776 3.11730 3.12846 3.14890 3.15127 3.17158 3.17926 3.20193 3.22094 3.22304 3.24554 3.25674 3.28106 3.28323 3.29114 3.30035 3.30648 3.31330 3.32680 3.34024 3.35816 3.37967 3.38621 3.40100 3.42821 3.43612 3.44439 3.46278 3.48790 3.52138 3.53186 3.54812 3.55570 3.56330 3.58181 3.60153 3.61746 3.62444 3.62676 3.65418 3.66216 3.67799 3.72059 3.72145 3.72862 3.74006 3.75264 3.76670 3.77194 3.80704 3.80851 3.82321 3.84943 3.88857 3.89945 3.90743 3.90754 3.93786 3.96613 3.96670 4.00099 4.00112 4.00738 4.00889 4.01046 4.01939 4.03206 4.06299 4.07807 4.09695 4.12297 4.13516 4.17510 4.18216 4.20143 4.22806 4.25512 4.25969 4.28193 4.29653 4.31083 4.36150 4.38117 4.39356 4.42257 4.43885 4.44674 4.45995 4.46480 4.47382 4.49086 4.52354 4.55039 4.58183 4.61876 4.63015 4.66094 4.66997 4.70254 4.75261 4.76472 4.78659 4.80753 4.80800 4.81869 4.84372 4.86277 4.86829 4.88801 4.89437 4.90318 4.93310 4.93443 5.00419 5.02837 5.03119 5.04292 5.04451 5.06273 5.11911 5.13417 5.15767 5.16387 5.16596 5.18952 5.20676 5.24881 5.29271 5.30215 5.34473 5.34595 5.35854 5.38124 5.43824 5.44733 5.45244 5.46107 5.48104 5.50422 5.53759 5.54750 5.57529 5.61407 5.65122 5.66651 5.72543 5.75115 5.75660 5.77492 5.80264 5.82382 5.86028 6.00602 6.02565 6.04023 6.10101 6.16660 6.20134 6.28090 6.28442 6.35262 6.45305 6.64063 6.64236 6.68104 6.77684 6.90013 6.94368 16.20309 22.87816 23.13302 23.32810 23.64710 23.66079 32.78027 32.91901 32.95809 33.00648 2-A. -1.3697 -0.0001 0.0000 1.3697 -53.0940 -44.2518 -63.6502 0.0001 -0.0000 2.1643 0.5713 9.4136 -9.9849 0.0001 -0.0000 2.1643 -16.5711 -0.0007 0.0001 -0.1546 -0.0005 -0.0003 -2.9434 0.0001 0.0001 -10.2968 -1652.3571 -283.4954 -79.3709 0.0003 0.0003 0.0006 7.2261 -0.0000 2.8409 -296.5717 -357.6456 -73.6677 3.9468 0.0000 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON215 GRUFOR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-439.2424728 S2=0.755997 S2-1=0. S2A=0.75003 RMSD=6.977e-09 Dipole=0.5388985,0.0000242,0.0000019 Quadrupole=0.4247576,7.1256876,-7.5504453,0.0001257,-0.0001277,-0.8617804 PG=C01 [X(C5H8B1N4)] 0 -0.6560417879 -0.0000147528 0.0001004659 0 0.8565306748 -0.0000316267 0.000077247 0 1.717003622 1.1178380254 -0.0159388752 0 3.0378859443 0.6726228368 -0.0419166513 0 3.0378607159 -0.6727764947 0.041985701 0 1.7169575677 -1.1179403758 0.0160592834 0 1.4439222279 1.9603891215 -0.5053116246 0 3.8762444243 1.3610178584 -0.1036069495 0 3.8761947374 -1.361204631 0.1036384243 0 1.4438651129 -1.9604609726 0.5054805998 0 -2.8689707596 0.6667999931 0.1161162016 0 -2.8689767063 -0.6668222762 -0.1158460024 0 -1.5540342227 -1.1205230559 -0.1875809749 0 -1.3459453907 -2.0730001784 -0.4417820183 0 -1.5540241195 1.1204946289 0.1878171157 0 -1.3459222493 2.0729702369 0.442013206 0 -3.722464294 1.3299023007 0.2377983913 0 -3.7224768672 -1.3299192577 -0.2375116398