Gaussian 16 GINC-IRENE3813 ZOUBRITL MeQHBCCH-H- ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 136.906 -1 1 AuxInfo=1/0/N:14,17,8,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2/rA:18nC3HC3NN2N2B4CHHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s14;s7;s16;s17;/rC:3.031,1.8035,.8679;3.6868,2.4968,1.3677;2.9971,.4254,.8464;2.0136,2.2103,.0801;1.3621,1.1542,-.4178;1.9448,.0849,.0369;3.9553,-.6359,1.5741;1.5869,3.5557,-.2337;2.4171,4.126,-.6532;.7875,3.4843,-.9691;1.2138,4.0573,.6612;3.6322,-1.7725,1.3122;3.8508,-.4634,3.2118;3.775,-.3385,4.3978;3.7077,-.2277,5.4508;5.5072,-.4433,1.0477;6.6311,-.3038,.6665;7.629,-.18,.328; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCCH-H-.log nprocshared=64 mem=60GB chk=MeQHBCCH-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBCCH-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 14 16 17 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.0773 1.3787 1.3495 1.3706 1.6044 1.3371 1.4459 1.2998 1.2103 1.65 1.65 1.0911 1.0886 1.0916 1.195 1.061 1.195 1.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 131.7179 122.3994 105.8822 106.0488 129.7496 124.1996 110.2797 129.0238 120.6904 107.5236 110.2656 111.3215 110.0721 109.8664 107.2167 106.9556 111.3504 110.1959 107.5971 110.5184 109.4694 109.5784 109.4491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 7 13 7 16 7 13 7 16 13 14 16 17 13 14 16 17 14 15 17 18 14 15 17 18 11 11 9 9 11 11 9 9 -1 -1 -1 -1 -2 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 180.0 180.0 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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 3 -179.8277 -0.3425 -0.0933 179.3919 179.8378 -1.0678 0.0726 179.167 0.0849 -179.4365 -179.1466 62.1092 -60.8588 0.2552 -118.4891 118.5429 -0.021 -179.2029 55.8734 175.1641 -65.3851 -125.1144 -5.8238 113.627 -0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 49 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00132 0.01170 0.01398 0.01980 0.02888 0.03429 0.03922 0.04601 0.05228 0.05613 0.06469 0.07086 0.07447 0.07791 0.08207 0.09144 0.09638 0.10440 0.13694 0.14538 0.15807 0.16040 0.16668 0.17390 0.18786 0.21138 0.22109 0.23142 0.24008 0.24944 0.26480 0.30296 0.34490 0.34687 0.34933 0.35797 0.36588 0.38388 0.39118 0.40781 0.42900 0.47099 0.53232 0.57004 0.62248 1.07934 1.09470 -2.41533050e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.03673 2.60360 2.55654 2.59228 3.05935 2.52595 2.73007 2.45822 2.31094 3.01272 3.01401 2.06364 2.05790 2.06275 2.28970 2.01168 2.29083 2.01158 2.29675 2.13600 1.85044 1.84834 2.26153 2.17330 1.92279 2.25318 2.10706 1.87623 1.92698 1.90521 1.93993 1.91644 1.88949 1.89001 1.92180 1.92949 1.87869 1.92645 1.90884 1.91031 1.90968 3.14254 3.13881 3.13323 3.15726 3.12587 3.13728 3.14920 3.14526 -3.13604 0.00003 0.00256 3.13863 3.13723 0.01421 -0.00171 -3.12473 -0.00262 -3.13905 -2.22531 1.97489 -0.15588 0.90983 -1.17314 2.97927 0.00011 3.12493 1.10407 -3.09521 -1.01203 -2.01723 0.06667 2.14985 0.00159 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00019 -0.00017 -0.00019 -0.00019 -0.00017 -0.00019 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00007 -0.00001 0.00011 -0.00002 -0.00003 0.00006 -0.00019 0.00002 0.00002 0.00005 0.00005 -0.00000 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00009 -0.00003 -0.00003 0.00004 -0.00015 -0.00001 -0.00001 0.00006 0.00007 0.00002 -0.00000 -0.00005 -0.00007 -0.00006 -0.00007 -0.00020 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00005 0.00003 2.03673 2.60360 2.55653 2.59229 3.05938 2.52595 2.73006 2.45822 2.31091 3.01273 3.01405 2.06365 2.05789 2.06275 2.28971 2.01168 2.29083 2.01158 2.29676 2.13598 1.85045 1.84833 2.26155 2.17329 1.92277 2.25317 2.10710 1.87625 1.92696 1.90524 1.93992 1.91644 1.88946 1.89001 1.92181 1.92953 1.87864 1.92646 1.90884 1.91031 1.90968 3.14252 3.13877 3.13321 3.15735 3.12584 3.13725 3.14923 3.14511 -3.13605 0.00003 0.00262 3.13870 3.13725 0.01421 -0.00176 -3.12480 -0.00268 -3.13912 -2.22551 1.97471 -0.15606 0.90964 -1.17332 2.97910 0.00012 3.12496 1.10407 -3.09521 -1.01205 -2.01726 0.06664 2.14980 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000003 0.000573 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.511162e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 14 16 17 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.0778 1.3778 1.3529 1.3718 1.6189 1.3367 1.4447 1.3008 1.2229 1.5943 1.5949 1.092 1.089 1.0916 1.2117 1.0645 1.2123 1.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 131.5941 122.3836 106.0221 105.902 129.5761 124.5211 110.1679 129.0979 120.7258 107.4998 110.4079 109.1607 111.15 109.8041 108.2596 108.2897 110.111 110.5516 107.6411 110.3777 109.3688 109.4529 109.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 7 13 7 16 7 13 7 13 14 16 17 13 14 16 14 15 17 18 14 15 17 11 11 9 9 11 11 9 -1 -1 -1 -1 -2 -2 -2 180.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8405 179.5206 180.8974 179.0993 179.753 180.4357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 -179.6818 0.0019 0.1466 179.8303 179.7499 0.8144 -0.0981 -179.0336 -0.1502 -179.8544 -127.5012 113.153 -8.931 52.1297 -67.2162 170.6998 0.0063 179.0452 63.2585 -177.3423 -57.9849 -115.579 3.8202 123.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:14,17,8,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2/rA:18nC3HC3NN2N2B4CHHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s14;s7;s16;s17;/rC:3.031,1.8035,.8679;3.6868,2.4968,1.3677;2.9971,.4254,.8464;2.0136,2.2103,.0801;1.3621,1.1542,-.4178;1.9448,.0849,.0369;3.9553,-.6358,1.5741;1.5869,3.5557,-.2337;2.4171,4.126,-.6532;.7875,3.4843,-.9691;1.2138,4.0573,.6612;3.6322,-1.7725,1.3122;3.8507,-.4634,3.2118;3.775,-.3385,4.3978;3.7077,-.2277,5.4508;5.5072,-.4433,1.0477;6.6311,-.3038,.6665;7.629,-.18,.328; 0.000000 1.077282 0.000000 1.378675 2.244550 0.000000 1.349504 2.130643 2.177202 0.000000 2.204494 3.224111 2.191411 1.337088 0.000000 2.196371 3.259278 1.370592 2.126976 1.299845 0.000000 2.702562 3.150910 1.604443 3.755424 3.727833 2.631505 0.000000 2.523655 2.845213 3.599105 1.445872 2.419052 3.499677 5.142635 0.000000 2.843247 2.889655 4.034707 2.090509 3.162297 4.126696 5.477399 1.091075 0.000000 3.351548 3.852525 4.187489 2.056033 2.462486 3.729287 5.786126 1.088593 1.779673 0.000000 2.902444 3.008319 4.050242 2.094887 3.100691 4.087025 5.511332 1.091598 1.783323 1.779877 0.000000 3.653335 4.269992 2.334807 4.472231 4.087988 2.814913 1.210340 5.912921 6.334901 6.397744 6.344966 0.000000 3.362291 3.491492 2.667185 4.509036 4.688667 3.743387 1.650000 5.757549 6.168915 6.515221 5.821984 2.317246 0.000000 4.195543 4.150751 3.715031 5.314311 5.589296 4.748289 2.845000 6.434557 6.876632 7.234880 6.312300 3.405490 1.195000 0.000000 5.058420 4.908728 4.704545 6.136691 6.469350 5.702305 3.906000 7.150225 7.607822 7.970125 6.893563 4.418186 2.256000 1.061000 0.000000 3.348466 3.472795 2.663833 4.492586 4.677757 3.740533 1.650000 5.744793 5.772330 6.462938 6.231993 2.313488 2.725319 3.772877 4.761527 0.000000 4.176435 4.123616 3.710881 5.290234 5.573512 4.744409 2.845000 6.414867 6.254801 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0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88465 0.21243 0.23195 0.19892 0.75391 0.47641 0.52025 0.48595 0.46776 0.12731 0.22450 0.34946 0.18645 0.07411 0.04354 0.03296 0.00956 0.01352 0.00812 0.01738 0.02593 0.27011 0.48168 0.05261 -0.05156 0.01284 0.00655 0.00659 1.10460 0.88461 0.21507 0.22607 0.17940 0.76789 0.50029 0.52047 0.44713 0.50381 0.14301 0.22361 0.33448 0.10273 0.08570 -0.06298 0.04714 0.00904 0.01354 0.00948 0.02761 0.01822 1.09536 0.89601 0.25290 0.25541 0.28388 0.86591 0.58598 0.59266 0.64299 0.60102 0.27264 0.33078 0.49561 -0.26514 -0.12071 -0.06573 -0.04839 0.00482 0.01162 0.00676 0.01340 0.01590 1.09592 0.89549 0.28719 0.21626 0.23158 0.93022 0.64089 0.51650 0.53720 0.79011 0.31478 0.17982 0.38360 -0.14147 0.06472 0.04395 0.02185 0.00842 0.00972 0.00909 0.01050 0.02120 1.09580 0.89554 0.25920 0.26584 0.22330 0.91097 0.59006 0.60018 0.52162 0.79325 0.27323 0.33119 0.40188 0.05918 -0.00687 0.01281 -0.01911 0.00623 0.00696 0.00897 0.01349 0.01098 1.13174 0.85530 0.15914 0.17799 0.16142 0.60270 0.39079 0.41540 0.39712 0.08069 0.06718 0.12911 0.08795 0.20976 -0.00503 0.01916 0.01847 0.03147 0.02095 0.01995 0.02216 0.02303 1.10432 0.88498 0.22961 0.19114 0.21891 0.73845 0.54268 0.47423 0.52440 0.47722 0.34564 0.17786 0.29530 0.10049 0.00459 -0.00310 0.00778 0.01340 0.00597 0.01707 0.01692 0.00706 0.27195 0.48250 0.04755 -0.00682 0.00620 0.00343 0.01207 0.27065 0.46994 0.04457 0.00704 0.01367 0.00347 0.00474 0.27195 0.48177 0.05142 -0.00596 0.00598 0.00876 0.00700 0.25894 0.53081 0.29811 -0.04899 0.00207 0.00669 0.00305 1.10492 0.88369 0.16804 0.16659 0.27592 0.79292 0.40571 0.40269 0.52336 0.59040 0.31021 0.31354 0.12523 0.15856 -0.00714 -0.00409 -0.03403 0.00978 0.01479 0.01664 0.00053 0.00054 1.10453 0.88334 0.19052 0.19271 0.26576 0.75994 0.45083 0.45503 0.46483 0.56993 0.39543 0.40181 0.19134 -0.29153 0.04354 0.04398 0.09377 0.01256 0.00826 0.00812 0.00026 0.00025 0.26377 0.49247 0.03219 -0.06107 0.00780 0.00792 0.01378 1.10492 0.88369 0.26671 0.17299 0.17051 0.79271 0.51396 0.40908 0.40673 0.61041 0.17337 0.29503 0.30821 -0.04526 -0.09570 -0.02076 0.02186 0.00436 0.01309 0.00192 0.00984 0.01338 1.10453 0.88334 0.25818 0.19665 0.19408 0.76037 0.46293 0.45398 0.45345 0.55730 0.20289 0.38925 0.39215 -0.02876 0.12531 0.05613 0.04366 0.00350 0.00785 0.00104 0.00883 0.00815 0.26368 0.49182 0.03174 -0.05246 0.01325 0.00821 0.00802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H H C C H C C H -0.449433 0.221188 -0.300927 0.276323 -0.067554 -0.254681 -0.016456 -0.374926 0.183118 0.185912 0.179078 -0.050684 -0.218800 -0.245198 0.243140 -0.011035 -0.534808 0.235744 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.284201 -0.280349 -0.270486 -0.262074 -0.249099 0.072633 0.084136 0.089874 0.098761 0.104574 1.220834 1.269165 1.198821 1.293240 1.175311 0.120685 0.091795 0.088577 0.345639 0.142314 4.581462894373D+02 -16.0818 5.0988 -9.6797 19.4504 -141.1821 -61.5498 -88.3128 18.5463 -35.2568 2.5248 -44.1672 35.4651 8.7021 18.5463 -35.2568 2.5248 -1017.3060 -85.9662 -297.9469 -219.8175 28.6539 -244.0972 -310.7603 -36.9413 -103.3673 15.8357 -7191.6081 -955.8146 -1481.6177 169.8338 -1776.8579 -79.5898 148.2684 -1198.6506 134.1339 -1160.4230 -1619.3797 -464.2945 124.8644 -389.1468 -28.6530 0 -459.9811155 4.859E-9 1.996E-5 -32.8372299,26.36741,6.46982,13.7886978,-26.2125831,1.8771261 C01 [X(C7H7B1N3)] -0.2758758 3.544211 -1.5585597 -0.000006994 0.000002284 0.000004622 -0.000014836 0.000015313 0.000009783 0.000011911 0.000010043 -0.000002251 -0.000026418 0.000000842 0.000013968 0.000007873 -0.000014223 0.000008950 -0.000001701 -0.000024499 -0.000010352 0.000007921 -0.000009610 -0.000017304 -0.000021810 -0.000001707 0.000030208 -0.000027589 0.000016387 0.000023259 -0.000023692 -0.000013571 0.000026784 -0.000032326 -0.000001262 0.000034349 0.000028429 0.000007954 -0.000024348 0.000020507 -0.000018245 -0.000015965 0.000024108 -0.000028590 -0.000021977 0.000024329 -0.000040919 -0.000019796 0.000018183 0.000021768 -0.000015237 0.000006076 0.000032710 -0.000016963 0.000006030 0.000045324 -0.000007732 136.906 AuxInfo=1/0/N:14,17,8,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2/rA:18nC3HC3NN2N2B4CHHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s14;s7;s16;s17;/rC:3.1933,1.7459,.4727;4.1114,2.2844,.3034;2.9484,.5033,1.0151;1.9839,2.2534,.1409;1.018,1.3831,.4514;1.5876,.3361,.9724;3.9897,-.5923,1.5951;1.6659,3.5185,-.4799;2.0923,3.5708,-1.4839;.5812,3.5914,-.5439;2.0502,4.3443,.1217;3.7793,-1.6702,1.0571;3.8134,-.7767,3.1688;3.6656,-.9242,4.3623;3.5313,-1.0526,5.4106;5.4843,-.1484,1.2589;6.6166,.1914,.9907;7.6167,.4751,.7616; Gaussian 16 GINC-IRENE3813 ZOUBRITL MeQHBCCH-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:14,17,8,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2/rA:18nC3HC3NN2N2B4CHHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s14;s7;s16;s17;/rC:3.1933,1.7459,.4727;4.1114,2.2844,.3034;2.9484,.5033,1.0151;1.9839,2.2534,.1409;1.018,1.3831,.4514;1.5876,.3361,.9724;3.9897,-.5923,1.5951;1.6659,3.5185,-.4799;2.0923,3.5708,-1.4839;.5812,3.5914,-.5439;2.0502,4.3443,.1217;3.7793,-1.6702,1.0571;3.8134,-.7767,3.1688;3.6656,-.9242,4.3623;3.5313,-1.0526,5.4106;5.4843,-.1484,1.2589;6.6166,.1914,.9907;7.6167,.4751,.7616; MeQHBCCH-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 14 16 17 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.0778 1.3778 1.3529 1.3718 1.6189 1.3367 1.4447 1.3008 1.2229 1.5943 1.5949 1.092 1.089 1.0916 1.2117 1.0645 1.2123 1.0645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 131.5941 122.3836 106.0221 105.902 129.5761 124.5211 110.1679 129.0979 120.7258 107.4998 110.4079 109.1607 111.15 109.8041 108.2596 108.2897 110.111 110.5516 107.6411 110.3777 109.3688 109.4529 109.4168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 7 13 7 16 7 13 7 16 13 14 16 17 13 14 16 17 14 15 17 18 14 15 17 18 11 11 9 9 11 11 9 9 -1 -1 -1 -1 -2 -2 -2 -2 180.0542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8405 179.5206 180.8974 179.0993 179.753 180.4357 180.21 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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 3 -179.6818 0.0019 0.1466 179.8303 179.7499 0.8144 -0.0981 -179.0336 -0.1502 -179.8544 -127.5012 113.153 -8.931 52.1297 -67.2162 170.6998 0.0063 179.0452 63.2585 -177.3423 -57.9849 -115.579 3.8202 123.1776 0.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00124 0.00734 0.01056 0.01485 0.02628 0.03593 0.04523 0.04642 0.05252 0.05675 0.05951 0.06048 0.06281 0.06385 0.07060 0.08373 0.09011 0.09226 0.09810 0.11751 0.13060 0.13378 0.14888 0.15100 0.16659 0.17865 0.19419 0.20171 0.21468 0.22073 0.22687 0.24708 0.27741 0.33813 0.33954 0.34661 0.35659 0.37587 0.39043 0.40990 0.40998 0.41030 0.45335 0.54783 0.56758 1.04172 1.05053 Angle between quadratic step and forces= 81.19 degrees. 1 2 0.00056185 0.00000026 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.03673 2.60360 2.55654 2.59228 3.05935 2.52595 2.73007 2.45822 2.31094 3.01272 3.01401 2.06364 2.05790 2.06275 2.28970 2.01168 2.29083 2.01158 2.29675 2.13600 1.85044 1.84834 2.26153 2.17330 1.92279 2.25318 2.10706 1.87623 1.92698 1.90521 1.93993 1.91644 1.88949 1.89001 1.92180 1.92949 1.87869 1.92645 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6.034394 3.871572 6.798177 6.718952 7.804648 6.809270 4.406231 4.671848 5.525794 6.374651 2.276665 1.064483 0.000000 1.8007767 0.7158621 0.5608200 1 -459.981115475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1889929293. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.69D-14 1.75D-09 XBig12= 6.20D+01 1.66D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.69D-14 1.75D-09 XBig12= 1.12D+01 5.65D-01. 54 vectors produced by pass 2 Test12= 1.69D-14 1.75D-09 XBig12= 3.68D-01 5.16D-02. 54 vectors produced by pass 3 Test12= 1.69D-14 1.75D-09 XBig12= 4.55D-03 7.07D-03. 54 vectors produced by pass 4 Test12= 1.69D-14 1.75D-09 XBig12= 5.16D-05 7.14D-04. 54 vectors produced by pass 5 Test12= 1.69D-14 1.75D-09 XBig12= 4.66D-07 7.65D-05. 54 vectors produced by pass 6 Test12= 1.69D-14 1.75D-09 XBig12= 4.10D-09 6.18D-06. 30 vectors produced by pass 7 Test12= 1.69D-14 1.75D-09 XBig12= 3.40D-11 6.48D-07. 3 vectors produced by pass 8 Test12= 1.69D-14 1.75D-09 XBig12= 2.53D-13 5.86D-08. 3 vectors produced by pass 9 Test12= 1.69D-14 1.75D-09 XBig12= 1.69D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 414 with 57 vectors. Isotropic polarizability for W= 0.000000 136.06 Bohr**3. 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4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88465 0.21243 0.23195 0.19892 0.75390 0.47641 0.52025 0.48595 0.46776 0.12731 0.22450 0.34946 0.18645 0.07411 0.04354 0.03296 0.00956 0.01352 0.00812 0.01738 0.02593 0.27011 0.48168 0.05261 -0.05156 0.01284 0.00655 0.00659 1.10460 0.88461 0.21507 0.22607 0.17940 0.76789 0.50029 0.52047 0.44713 0.50381 0.14301 0.22361 0.33448 0.10273 0.08570 -0.06298 0.04714 0.00904 0.01354 0.00948 0.02761 0.01822 1.09536 0.89601 0.25290 0.25541 0.28388 0.86591 0.58598 0.59266 0.64299 0.60102 0.27264 0.33078 0.49561 -0.26514 -0.12071 -0.06573 -0.04839 0.00482 0.01162 0.00676 0.01340 0.01590 1.09592 0.89549 0.28719 0.21626 0.23158 0.93022 0.64089 0.51650 0.53720 0.79011 0.31478 0.17982 0.38360 -0.14147 0.06472 0.04395 0.02185 0.00842 0.00972 0.00909 0.01050 0.02120 1.09580 0.89554 0.25920 0.26584 0.22330 0.91097 0.59006 0.60018 0.52162 0.79325 0.27323 0.33119 0.40188 0.05918 -0.00687 0.01281 -0.01911 0.00623 0.00696 0.00897 0.01349 0.01098 1.13174 0.85530 0.15914 0.17799 0.16142 0.60270 0.39079 0.41540 0.39712 0.08069 0.06718 0.12911 0.08795 0.20976 -0.00503 0.01916 0.01847 0.03147 0.02095 0.01995 0.02216 0.02303 1.10432 0.88498 0.22961 0.19114 0.21891 0.73845 0.54268 0.47423 0.52440 0.47722 0.34564 0.17786 0.29530 0.10049 0.00459 -0.00310 0.00778 0.01340 0.00597 0.01707 0.01692 0.00706 0.27195 0.48250 0.04755 -0.00682 0.00620 0.00343 0.01207 0.27065 0.46994 0.04457 0.00704 0.01367 0.00347 0.00474 0.27195 0.48177 0.05142 -0.00596 0.00598 0.00876 0.00700 0.25894 0.53081 0.29811 -0.04899 0.00207 0.00669 0.00305 1.10492 0.88369 0.16804 0.16659 0.27592 0.79292 0.40571 0.40269 0.52336 0.59040 0.31021 0.31354 0.12523 0.15856 -0.00714 -0.00409 -0.03403 0.00978 0.01479 0.01664 0.00053 0.00054 1.10453 0.88334 0.19052 0.19271 0.26576 0.75994 0.45083 0.45503 0.46483 0.56993 0.39543 0.40181 0.19134 -0.29153 0.04354 0.04398 0.09377 0.01256 0.00826 0.00812 0.00026 0.00025 0.26377 0.49247 0.03219 -0.06107 0.00780 0.00792 0.01378 1.10492 0.88369 0.26671 0.17299 0.17051 0.79271 0.51396 0.40908 0.40673 0.61041 0.17337 0.29503 0.30821 -0.04526 -0.09570 -0.02076 0.02186 0.00436 0.01309 0.00192 0.00984 0.01338 1.10453 0.88334 0.25818 0.19665 0.19408 0.76037 0.46293 0.45398 0.45345 0.55730 0.20289 0.38925 0.39215 -0.02876 0.12531 0.05613 0.04366 0.00350 0.00785 0.00104 0.00883 0.00815 0.26368 0.49182 0.03174 -0.05246 0.01325 0.00821 0.00802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H H C C H C C H -0.449433 0.221188 -0.300927 0.276323 -0.067554 -0.254681 -0.016457 -0.374926 0.183118 0.185912 0.179078 -0.050684 -0.218800 -0.245198 0.243140 -0.011035 -0.534808 0.235744 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 16 17 C C N N N B C C C C C -0.228245 -0.300927 0.276323 -0.067554 -0.254681 -0.067141 0.173182 -0.218800 -0.002058 -0.011035 -0.299064 -1.00000 148.004 0.009 128.407 -3.177 -24.381 131.760 139.170 9.110 118.707 -6.716 -16.555 122.384 -33.1005 -12.9800 0.0002 0.0004 0.0005 37.5949 45.9759 87.1717 95.1670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7094 85.9759 94.6780 105.6214 131.7757 188.7644 249.9983 291.0723 346.0947 385.2076 398.6976 460.7085 507.0279 634.5759 639.4720 642.0635 661.6755 670.8375 678.2778 725.9718 757.8282 812.7605 818.7293 863.8425 1024.5273 1061.0020 1074.9984 1086.0496 1093.0729 1152.5847 1158.9507 1279.4326 1314.9334 1373.0233 1453.3606 1476.3923 1491.3672 1521.5927 1567.2155 2139.3292 2142.7711 2389.2766 3058.9820 3130.5728 3175.5018 3281.5004 3463.5400 3464.0627 4.4251 2.6170 1.8220 2.8743 3.8385 2.9637 4.2130 4.6971 3.4929 5.0071 3.9974 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