Gaussian 16 GINC-IRENE4719 PENASFRA f_nmeimidazole_h2 ES64L-G16RevC.02 12-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 124.86400640000001 0 1 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6256,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.0644,0;1.8762,-.1272,.0001;.1696,1.2136,0;-1.9338,.0621,0;-.6983,1.747,.0001;-1.9562,1.3862,.0001;3.4182,-1.2302,-.8921;3.935,.2181,.0014;3.4175,-1.2327,.8904;1.5002,1.1641,.0001;2.1875,1.9917,.0001;-2.5861,-.3483,1.1489;-2.5861,-.3481,-1.149; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_nmeimidazole_h2.log nprocshared=128 mem=30GB chk=f_nmeimidazole_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_nmeimidazole_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 1.4593 1.091 1.0881 1.091 1.0775 1.357 1.3809 1.3694 1.6166 1.3449 1.0187 1.3315 1.3243 1.3834 1.3834 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 6 14 14 109.6458 109.1959 109.6407 109.3985 109.5509 109.3945 131.5583 121.5638 106.8779 107.5216 145.9196 106.5589 125.4783 126.2001 108.3216 100.5216 108.9139 150.5644 95.457 116.5413 116.5414 106.7714 106.7721 112.3008 108.365 124.0582 127.5768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 14 60.2306 -119.7564 -179.9205 0.0925 -60.0796 119.9335 179.9988 0.0021 0.001 -179.9958 0.0114 -179.9997 -179.9905 -0.0015 -179.9963 0.0 0.0018 179.998 179.9942 68.1718 -68.1826 -0.0026 -111.825 111.8207 179.9904 -0.0094 0.0015 -179.9982 -0.0009 179.9988 179.9915 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00003805 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75281 2.05856 2.05644 2.05858 2.03455 2.57929 2.61290 2.61047 3.09303 2.50910 1.90727 2.51489 2.32361 2.69795 2.69817 2.03453 1.91062 1.90514 1.91067 1.91034 1.91663 1.91037 2.27166 2.11411 1.89742 1.81483 2.34873 2.11961 2.19363 2.19651 1.89305 2.15062 1.94511 2.18746 1.89276 1.89465 1.89236 1.94143 1.93758 1.90392 1.87437 2.19535 2.21347 1.04963 -2.09207 3.14031 -0.00139 -1.05213 2.08935 3.14102 -0.00499 -0.00084 3.13633 -0.00026 3.14143 3.14157 0.00008 3.14108 0.00136 0.00317 -3.13655 3.10097 0.98948 -1.07672 -0.04564 -2.15714 2.05985 -3.14073 0.00064 0.00076 -3.14105 -0.00135 3.14047 -3.14102 0.00080 -0.00016 -0.00000 0.00002 -0.00001 0.00002 -0.00009 -0.00002 0.00017 0.00019 -0.00005 0.00034 -0.00009 0.00038 -0.00002 0.00025 0.00004 -0.00008 -0.00001 -0.00007 0.00005 0.00007 0.00005 0.00004 0.00006 -0.00010 -0.00005 -0.00001 0.00006 -0.00010 -0.00013 0.00023 0.00004 0.00012 -0.00016 0.00023 -0.00002 -0.00001 -0.00004 -0.00002 -0.00014 -0.00020 0.00013 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00008 -0.00016 0.00002 -0.00012 -0.00019 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00007 -0.00010 -0.00006 -0.00003 -0.00005 -0.00002 0.00008 -0.00005 -0.00004 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00005 -0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00007 -0.00010 -0.00006 -0.00003 -0.00005 -0.00002 0.00008 -0.00005 -0.00004 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00005 -0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00003 -0.00005 -0.00002 2.75288 2.05857 2.05643 2.05858 2.03454 2.57933 2.61282 2.61038 3.09297 2.50907 1.90723 2.51486 2.32369 2.69790 2.69813 2.03450 1.91061 1.90516 1.91066 1.91033 1.91663 1.91036 2.27167 2.11412 1.89740 1.81484 2.34873 2.11960 2.19363 2.19650 1.89305 2.15061 1.94510 2.18748 1.89277 1.89467 1.89238 1.94142 1.93757 1.90389 1.87438 2.19534 2.21346 1.04962 -2.09210 3.14030 -0.00142 -1.05214 2.08933 3.14100 -0.00503 -0.00084 3.13631 -0.00025 3.14145 3.14156 0.00008 3.14113 0.00135 0.00324 -3.13653 3.10096 0.98945 -1.07673 -0.04568 -2.15719 2.05982 -3.14072 0.00061 0.00076 -3.14109 -0.00135 3.14051 -3.14107 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000105 0.000111 0.000038 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.236249e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 1.4567 1.0893 1.0882 1.0894 1.0766 1.3649 1.3827 1.3814 1.6368 1.3278 1.0093 1.3308 1.2296 1.4277 1.4278 1.0766 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 6 14 14 109.4706 109.1564 109.4732 109.4542 109.8148 109.4561 130.1562 121.1296 108.7142 103.9824 134.5724 121.4447 125.6856 125.8507 108.4637 123.2213 111.4464 125.3322 108.4469 108.5557 108.4242 111.2358 111.015 109.0866 107.3933 125.7841 126.8225 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 60.1395 -119.867 179.9265 -0.0799 -60.2826 119.711 179.9671 -0.286 -0.0482 179.6987 -0.0148 179.9908 179.9989 0.0044 179.9705 0.0777 0.1819 -179.711 177.6727 56.6931 -61.6914 -2.6151 -123.5948 118.0207 -179.9507 0.0365 0.0438 -179.969 -0.0772 179.9358 -179.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6256,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.0644,0;1.8762,-.1272,.0001;.1696,1.2136,0;-1.9338,.0621,0;-.6983,1.7469,.0001;-1.9562,1.3863,.0001;3.4182,-1.2302,-.8921;3.935,.2181,.0014;3.4174,-1.2327,.8904;1.5002,1.1641,.0001;2.1875,1.9917,.0001;-2.586,-.3483,1.1489;-2.586,-.3481,-1.149; 0.000000 2.524993 0.000000 2.804913 1.077462 0.000000 3.613741 1.357049 2.223164 0.000000 1.459307 1.380890 2.150677 2.199221 0.000000 3.585734 2.199026 3.260614 1.369375 2.170295 0.000000 5.226956 2.844098 3.412204 1.616576 3.814644 2.397982 0.000000 4.604394 3.021139 4.020998 1.849988 3.184433 1.018720 2.089258 0.000000 5.579270 3.540917 4.352517 2.185037 4.120373 2.132800 1.324340 1.308530 0.000000 1.091010 2.842012 2.872056 4.018131 2.095337 4.161914 5.577616 5.158043 6.043672 0.000000 1.088149 3.389480 3.836520 4.266476 2.087553 3.894709 5.870805 4.879012 6.005829 1.778478 0.000000 1.091017 2.841006 2.870142 4.017742 2.095278 4.162382 5.577160 5.158528 6.043766 1.782493 1.778440 0.000000 2.501337 2.209812 3.228460 2.197771 1.344917 1.331518 3.606479 2.274514 3.463532 3.194868 2.612044 3.195749 0.000000 2.823836 3.243604 4.214783 3.244388 2.141667 2.162723 4.550669 2.896247 4.187719 3.562438 2.489775 3.563953 1.075801 0.000000 5.952338 3.562468 3.928820 2.554574 4.613037 3.369457 1.383429 3.045195 2.173726 6.402729 6.645379 6.073788 4.506074 5.438977 0.000000 5.952323 3.562513 3.928903 2.554572 4.613080 3.369422 1.383425 3.045167 2.173733 6.074163 6.645874 6.401822 4.506068 5.438956 2.297879 0.000000 4.0764404 0.8353434 0.8080212 -10.35833 -10.33848 -10.30970 -6.87846 -1.25430 -1.22513 -1.18690 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 F 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 16 F 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 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 F 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|16 F 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 1.10434 0.88496 0.18121 0.22364 0.23381 0.73903 0.45555 0.53345 0.55471 0.49166 0.14830 0.30562 0.34550 0.16548 -0.01285 -0.01094 0.00534 0.01144 0.00748 0.01311 0.01008 0.01650 1.10438 0.88468 0.20440 0.24017 0.19586 0.75261 0.47512 0.52634 0.49253 0.47685 0.08902 0.21910 0.37337 -0.15299 -0.18208 0.02601 0.01184 0.00564 0.01302 0.00681 0.02390 0.02245 0.26865 0.48168 0.01156 -0.04678 0.00329 0.01583 0.00697 1.10467 0.88451 0.26323 0.19188 0.16141 0.78017 0.58891 0.45633 0.41929 0.51964 0.18416 0.09356 0.30948 0.58586 -0.00635 -0.00380 0.04364 0.00551 0.01074 0.01325 0.01696 0.02764 1.09531 0.89604 0.25765 0.25856 0.28087 0.85786 0.59598 0.59222 0.63796 0.61052 0.32568 0.29906 0.53081 -0.20822 -0.00496 -0.03655 -0.03162 0.00256 0.00633 0.00879 0.01343 0.01085 1.09527 0.89594 0.25763 0.26582 0.28113 0.85397 0.59048 0.60759 0.64077 0.62783 0.28473 0.35341 0.54561 -0.20392 0.01849 0.06755 -0.01211 0.00260 0.00689 0.00334 0.01216 0.00932 1.13240 0.85522 0.15501 0.16804 0.12825 0.60827 0.37019 0.36784 0.27646 0.09839 0.06971 0.13831 0.07718 -0.00626 0.01017 0.01983 0.00466 0.07193 0.04568 0.05874 0.04997 0.02505 0.26398 0.38594 -0.09646 -0.01890 0.01068 0.01812 0.01096 0.26548 0.56584 0.31054 0.00081 0.00267 0.00764 0.00071 0.27041 0.47372 0.01591 -0.00864 0.00335 0.00776 0.01082 0.27076 0.48180 0.04222 0.01869 0.00871 0.00846 0.00525 0.27041 0.47374 0.01595 -0.00858 0.00336 0.00755 0.01103 1.10438 0.88481 0.22537 0.22538 0.18976 0.76124 0.50045 0.49904 0.47546 0.41286 0.10578 0.08615 0.30879 0.07440 0.05085 0.02691 0.02059 0.00696 0.01799 0.01674 0.03129 0.02881 0.26695 0.47948 0.00703 -0.04087 0.00946 0.01028 0.00642 1.07784 0.91687 0.40863 0.39466 0.37698 1.07229 0.80832 0.78947 0.76555 0.88752 0.63018 0.59431 0.54147 -0.10314 0.04397 0.02615 0.04899 0.00070 0.00054 0.00096 0.00027 0.00027 1.07784 0.91687 0.40869 0.39799 0.37359 1.07227 0.80841 0.79400 0.76078 0.88796 0.63009 0.60387 0.53224 -0.10737 0.04301 0.02723 0.04657 0.00081 0.00058 0.00090 0.00023 0.00022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H F F -0.407390 0.190957 0.258804 -0.650702 0.000857 -0.204478 0.274966 0.425669 -0.153690 0.226657 0.164124 0.226544 -0.053971 0.261239 -0.282792 -0.276796 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.421948 -0.414819 -0.414041 -0.346126 -0.339891 0.028554 0.028598 0.042992 0.056431 0.069073 1.915100 3.070424 2.674687 1.395656 1.864926 0.274006 1.286055 0.161312 0.168082 0.619373 4.890547664507D+02 13.9507 3.6858 0.0472 14.4295 -54.7209 -41.8642 -58.8627 -4.2787 -0.1495 -0.0817 -2.9050 9.9518 -7.0468 -4.2787 -0.1495 -0.0817 90.8581 16.7030 1.2242 13.8374 8.9997 0.6373 8.7854 2.5171 -0.2800 -0.3367 -1215.7595 -221.9611 -155.1895 -46.7108 -3.1857 -15.7227 1.1483 -3.4388 1.6803 -245.5075 -267.6728 -75.6568 0.6869 -0.2919 -22.2383 0 -490.7746363 6.517E-9 1.477E-4 -2.1597962,7.3989063,-5.2391101,-3.181144,-0.1111805,-0.0607296 C01 [X(C4H7B1F2N2)] 5.4886352 1.4501204 0.0185598 0.000004611 0.000022727 0.000017239 0.000027297 -0.000104372 0.000053072 -0.000008964 -0.000023009 0.000008053 0.000140332 -0.000215172 0.000129252 -0.000259685 0.000053805 -0.000056682 0.000284304 -0.000468362 -0.000183505 0.000159344 0.000045831 0.000143408 -0.000074137 0.000348558 0.000025686 -0.000251004 0.000303759 0.000106591 -0.000061007 0.000024283 -0.000018133 -0.000009467 0.000037775 -0.000008521 -0.000058946 0.000023519 0.000013215 0.000201589 0.000185848 0.000060303 0.000006019 0.000049921 0.000039807 -0.000012606 -0.000142349 -0.000128949 -0.000087679 -0.000142763 -0.000200836 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6277,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-.2163,2.2456,-.0216;-2.4643,1.1688,.0351;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2987,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; Gaussian 16 GINC-IRENE4719 PENASFRA f_nmeimidazole_h2 ES64L-G16RevC.02 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 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6277,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-.2163,2.2456,-.0216;-2.4643,1.1688,.0351;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2987,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; f_nmeimidazole_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 14 1.4567 1.0893 1.0882 1.0894 1.0766 1.3649 1.3827 1.3814 1.6368 1.3278 1.0093 1.3308 1.2296 1.4277 1.4278 1.0766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 6 14 14 109.4706 109.1564 109.4732 109.4542 109.8148 109.4561 130.1562 121.1296 108.7142 103.9824 134.5724 121.4447 125.6856 125.8507 108.4637 123.2213 111.4464 125.3322 108.4469 108.5557 108.4242 111.2358 111.015 109.0866 107.3933 125.7841 126.8225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 5 14 5 14 60.1395 -119.867 179.9265 -0.0799 -60.2826 119.711 179.9671 -0.286 -0.0482 179.6987 -0.0148 179.9908 179.9989 0.0044 179.9705 0.0777 0.1819 -179.711 177.6727 56.6931 -61.6914 -2.6151 -123.5948 118.0207 -179.9507 0.0365 0.0438 -179.969 -0.0772 179.9358 -179.9673 0.0457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00065 0.00697 0.00824 0.01002 0.01286 0.01853 0.04520 0.05015 0.05998 0.06110 0.06190 0.06835 0.10403 0.10566 0.10948 0.11465 0.13204 0.13476 0.14236 0.15160 0.15998 0.17994 0.19293 0.20114 0.23355 0.24178 0.24836 0.26853 0.31585 0.34118 0.34744 0.35141 0.35585 0.37709 0.38144 0.38374 0.41177 0.44499 0.47837 0.50131 0.59439 Angle between NR and scaled steps= 6.84 degrees. Angle between quadratic step and forces= 75.01 degrees. 1 2 3 4 0.05402771 0.00242675 0.00000373 0.00000000 0.00232897 0.00000367 0.00000288 0.00000288 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75281 2.05856 2.05644 2.05858 2.03455 2.57929 2.61290 2.61047 3.09303 2.50910 1.90727 2.51489 2.32361 2.69795 2.69817 2.03453 1.91062 1.90514 1.91067 1.91034 1.91663 1.91037 2.27166 2.11411 1.89742 1.81483 2.34873 2.11961 2.19363 2.19651 1.89305 2.15062 1.94511 2.18746 1.89276 1.89465 1.89236 1.94143 1.93758 1.90392 1.87437 2.19535 2.21347 1.04963 -2.09207 3.14031 -0.00139 -1.05213 2.08935 3.14102 -0.00499 -0.00084 3.13633 -0.00026 3.14143 3.14157 0.00008 3.14108 0.00136 0.00317 -3.13655 3.10097 0.98948 -1.07672 -0.04564 -2.15714 2.05985 -3.14073 0.00064 0.00076 -3.14105 -0.00135 3.14047 -3.14102 0.00080 -0.00016 -0.00000 0.00002 -0.00001 0.00002 -0.00009 -0.00002 0.00017 0.00019 -0.00005 0.00034 -0.00009 0.00038 -0.00002 0.00025 0.00004 -0.00008 -0.00001 -0.00007 0.00005 0.00007 0.00005 0.00004 0.00006 -0.00010 -0.00005 -0.00001 0.00006 -0.00010 -0.00013 0.00023 0.00004 0.00012 -0.00016 0.00023 -0.00002 -0.00001 -0.00004 -0.00002 -0.00014 -0.00020 0.00013 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00008 -0.00016 0.00002 -0.00012 -0.00019 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.12617 -0.00038 -3.14071 3.14158 0.00124 -3.13729 0.00185 0.01565 -3.12840 2.98732 0.86985 -1.19375 -0.16973 -2.28721 1.93238 -3.14040 -0.00135 -0.00007 3.13899 -0.00114 -3.14016 3.13795 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000105 0.226414 0.054123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.607641e-05 0.000000 2.526613 0.000000 2.801283 1.076638 0.000000 3.641585 1.364901 2.217520 0.000000 1.456725 1.382686 2.147129 2.232890 0.000000 3.557518 2.163882 3.225889 1.381404 2.142534 0.000000 5.228893 2.770857 3.226193 1.636759 3.856619 2.635584 0.000000 4.488942 3.135292 4.174274 2.110607 3.116498 1.009286 2.842354 0.000000 5.942777 3.670828 4.315926 2.337638 4.498228 2.747030 1.229601 2.493322 0.000000 1.089345 2.839983 2.865049 4.037129 2.089643 4.129623 5.533093 5.074384 6.339535 0.000000 1.088222 3.390185 3.832593 4.299301 2.084864 3.871839 5.932558 4.673498 6.487425 1.777789 0.000000 1.089353 2.840906 2.866875 4.037563 2.089681 4.128808 5.535707 5.073514 6.327392 1.782663 1.777817 0.000000 2.480039 2.199459 3.213319 2.241364 1.327759 1.330821 3.788404 2.084061 4.063351 3.171869 2.591908 3.171081 0.000000 2.827223 3.242031 4.211117 3.281515 2.143320 2.155846 4.760948 2.560061 4.870294 3.563877 2.493509 3.562752 1.076626 0.000000 5.698380 3.260112 3.415589 2.490891 4.457212 3.590528 1.427692 3.872005 2.195888 6.073801 6.493241 5.736454 4.599619 5.594049 0.000000 5.710745 3.287678 3.476010 2.488942 4.459370 3.551418 1.427811 3.810897 2.193113 5.746984 6.489811 6.109561 4.570787 5.554026 2.325961 0.000000 3.6124452 0.8740960 0.8251796 1 -490.774636276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1084609474. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 3.55D+01 2.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 3.83D+00 2.97D-01. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 7.97D-02 3.90D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 6.74D-04 4.56D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 5.58D-06 3.22D-04. 48 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 3.70D-08 2.87D-05. 47 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 2.58D-10 2.27D-06. 17 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 1.46D-12 1.39D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 1.96D-09 XBig12= 8.33D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 51 vectors. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.421948 -0.414819 -0.414041 -0.346126 -0.339891 0.028554 0.028598 0.042992 0.056431 0.069073 1.915100 3.070425 2.674686 1.395656 1.864926 0.273996 1.286064 0.161312 0.168082 0.619373 4.890547665086D+02 PT5717.900S 2023-03-12T20:49:37.000 -10.35957 -10.33725 -10.31692 -6.85739 -1.22607 -1.19791 -1.19493 -1.06723 -0.90354 -0.87324 -0.75789 -0.73332 -0.69739 -0.61221 -0.60635 -0.59518 -0.57935 -0.54383 -0.54080 -0.53210 -0.51289 -0.50813 -0.49371 -0.43589 -0.42195 -0.41482 -0.41404 -0.34613 -0.33989 0.02855 0.02860 0.04299 0.05643 0.06907 0.07347 0.08211 0.08575 0.08707 0.09953 0.10378 0.10981 0.11624 0.12353 0.14169 0.14499 0.15278 0.15588 0.16247 0.16368 0.16723 0.17171 0.18756 0.18927 0.20213 0.20673 0.21534 0.22297 0.23326 0.24050 0.24431 0.25785 0.26972 0.27321 0.27796 0.28492 0.28506 0.30488 0.30951 0.31674 0.33125 0.33540 0.33955 0.35670 0.36555 0.36817 0.38019 0.38601 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-0.02316 0.03778 -0.00129 0.03554 -0.01619 -0.01384 0.02153 -0.05407 -0.01517 -0.01465 0.03172 -0.01040 -0.00095 -0.00592 -0.02465 -0.02655 0.05368 -0.11816 -0.03059 -0.00211 0.00514 -0.00078 -0.00022 0.00061 -0.00012 0.00018 0.00003 -0.00026 -0.00042 -0.00089 0.00075 0.00288 0.00119 -0.00011 -0.00008 0.00017 0.00030 0.00002 0.00009 0.00015 0.00010 0.00304 0.00015 0.00076 0.00018 -0.00001 -0.00032 0.00036 0.00015 -0.00086 0.00123 -0.00060 -0.00015 0.00039 0.00002 -0.00027 0.00017 -0.00015 0.00044 0.00053 -0.00180 0.00250 0.00072 0.00056 -0.00001 0.00018 0.00010 -0.00004 0.00056 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 F 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 16 F 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 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 F 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|16 F 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 1.10434 0.88496 0.18121 0.22364 0.23381 0.73903 0.45555 0.53345 0.55471 0.49166 0.14830 0.30562 0.34550 0.16548 -0.01285 -0.01094 0.00534 0.01144 0.00748 0.01311 0.01008 0.01650 1.10438 0.88468 0.20440 0.24017 0.19586 0.75261 0.47512 0.52634 0.49253 0.47685 0.08902 0.21910 0.37337 -0.15299 -0.18208 0.02601 0.01184 0.00564 0.01302 0.00681 0.02390 0.02245 0.26865 0.48168 0.01156 -0.04678 0.00329 0.01583 0.00697 1.10467 0.88451 0.26323 0.19188 0.16141 0.78017 0.58891 0.45633 0.41929 0.51964 0.18416 0.09356 0.30948 0.58586 -0.00635 -0.00380 0.04364 0.00551 0.01074 0.01325 0.01696 0.02764 1.09531 0.89604 0.25765 0.25856 0.28087 0.85786 0.59598 0.59222 0.63796 0.61052 0.32568 0.29906 0.53081 -0.20822 -0.00496 -0.03655 -0.03162 0.00256 0.00633 0.00879 0.01343 0.01085 1.09527 0.89594 0.25763 0.26582 0.28113 0.85397 0.59048 0.60759 0.64077 0.62783 0.28473 0.35341 0.54561 -0.20392 0.01849 0.06755 -0.01211 0.00260 0.00689 0.00334 0.01216 0.00932 1.13240 0.85522 0.15501 0.16804 0.12825 0.60827 0.37019 0.36784 0.27646 0.09839 0.06971 0.13831 0.07718 -0.00626 0.01017 0.01983 0.00466 0.07193 0.04568 0.05874 0.04997 0.02505 0.26398 0.38594 -0.09646 -0.01890 0.01068 0.01812 0.01096 0.26548 0.56584 0.31054 0.00081 0.00267 0.00764 0.00071 0.27041 0.47372 0.01591 -0.00864 0.00335 0.00776 0.01082 0.27076 0.48180 0.04222 0.01869 0.00871 0.00846 0.00525 0.27041 0.47374 0.01595 -0.00858 0.00336 0.00755 0.01103 1.10438 0.88481 0.22537 0.22538 0.18976 0.76124 0.50045 0.49904 0.47546 0.41286 0.10578 0.08615 0.30879 0.07440 0.05085 0.02691 0.02059 0.00696 0.01799 0.01674 0.03129 0.02881 0.26695 0.47948 0.00703 -0.04087 0.00946 0.01028 0.00642 1.07784 0.91687 0.40863 0.39466 0.37698 1.07229 0.80832 0.78947 0.76555 0.88752 0.63018 0.59431 0.54147 -0.10314 0.04397 0.02615 0.04899 0.00070 0.00054 0.00096 0.00027 0.00027 1.07784 0.91687 0.40869 0.39799 0.37359 1.07227 0.80841 0.79400 0.76078 0.88796 0.63009 0.60387 0.53224 -0.10737 0.04301 0.02723 0.04657 0.00081 0.00058 0.00090 0.00023 0.00022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H F F -0.407390 0.190957 0.258804 -0.650702 0.000857 -0.204478 0.274966 0.425669 -0.153690 0.226657 0.164124 0.226544 -0.053971 0.261239 -0.282791 -0.276796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 C C C N N B C F F 0.209935 0.449761 -0.650702 0.000857 0.221191 0.121276 0.207269 -0.282791 -0.276796 -0.00000 99.058 -1.828 87.230 0.007 -0.284 57.916 85.663 -0.278 87.587 0.006 -0.340 58.662 -26.0138 -15.2436 -0.0005 0.0003 0.0008 9.1792 17.4958 88.7488 94.1846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6496 88.6007 93.9537 132.6772 223.2382 301.6973 369.0517 384.3015 486.6255 636.0160 647.4213 695.7596 717.7321 732.5868 805.5489 839.8145 919.1627 935.8471 1006.7908 1059.6422 1098.9087 1109.1715 1120.2438 1157.6859 1160.7805 1183.1061 1259.5342 1368.8286 1426.3206 1455.7922 1465.0035 1488.4277 1517.8986 1594.2734 1651.4690 2350.7611 3083.4233 3169.9062 3187.7870 3298.9850 3308.8386 3665.8677 4.9026 2.2329 1.6021 5.2112 3.7082 9.3876 2.7746 7.0399 9.2905 2.7267 4.4661 3.2627 1.1751 4.1854 1.5537 1.4007 3.8038 6.2618 3.8841 3.6436 1.5055 1.3778 1.4649 1.3310 1.2636 1.6004 1.7528 4.4058 2.7217 3.4064 1.2253 1.0357 1.1581 5.5208 4.1675 1.0777 1.0327 1.1071 1.1057 1.1000 1.1027 1.0829 0.0016 0.0103 0.0083 0.0540 0.1089 0.5034 0.2226 0.6126 1.2962 0.6499 1.1029 0.9306 0.3567 1.3234 0.5940 0.5821 1.8935 3.2312 2.3196 2.4105 1.0711 0.9987 1.0831 1.0510 1.0031 1.3198 1.6384 4.8638 3.2623 4.2534 1.5494 1.3519 1.5721 8.2676 6.6968 3.5088 5.7847 6.5546 6.6204 7.0537 7.1130 8.5739 1.2686 1.2625 0.0121 4.1691 0.7688 22.1199 4.1563 1.0590 0.7068 43.9504 26.2488 0.3147 83.0624 49.9594 24.4101 37.5139 162.8903 148.9780 2.3111 2.0836 2.5967 187.1085 130.0030 0.2910 57.4252 258.0488 49.8775 6.4916 1.2198 6.2725 4.0598 16.2663 12.5189 30.2392 42.0627 442.6511 19.2397 4.0535 4.0837 6.6789 17.2746 156.3338 0.00 0.00 0.10 0.00 0.00 0.20 0.00 0.00 0.40 0.00 -0.00 0.06 0.00 0.00 0.03 -0.00 -0.00 -0.18 0.00 -0.00 0.11 -0.00 -0.01 -0.33 0.00 -0.01 0.35 -0.04 -0.20 0.24 0.00 -0.00 -0.12 0.05 0.21 0.23 -0.00 -0.00 -0.20 -0.00 -0.00 -0.37 0.04 -0.24 -0.05 -0.05 0.25 -0.03 -0.00 -0.00 -0.15 -0.00 0.00 0.15 -0.00 0.00 0.23 -0.00 0.00 0.12 -0.00 0.00 0.04 -0.00 0.00 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