Gaussian 16 GINC-IRENE3814 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:14,17,9,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,10.2/rA:18nC3HC3NN2NBHCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s14;s7;s16;s17;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3594,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.0956,-.4642,3.2189;4.2375,-.3333,4.3982;4.3635,-.2171,5.4453;4.4868,-2.0042,.8626;4.912,-2.9887,.3354;5.2896,-3.8628,-.1326; /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 6 7 7 9 9 9 13 14 16 17 2 3 4 6 7 5 9 6 8 13 16 10 11 12 14 15 17 18 1.0776 1.3804 1.3483 1.3703 1.5366 1.3109 1.4672 1.2887 1.0167 1.65 1.65 1.0864 1.0883 1.0874 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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 16 16 10 11 12 11 12 12 131.0462 122.7449 106.2073 102.8746 131.5214 125.6011 112.0564 128.1761 119.7479 105.0046 113.8568 127.3897 118.745 120.3224 120.774 118.9036 107.4854 108.6765 108.6386 110.5788 110.4602 110.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 7 13 7 16 7 13 7 16 13 14 16 17 13 14 16 17 14 15 17 18 14 15 17 18 2 12 8 8 2 12 8 8 -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 D26 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 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 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 16 13 16 6 6 10 11 12 10 11 12 3 8 179.636 0.2433 0.0881 -179.3045 -179.5897 -1.2236 0.0049 178.371 -0.1626 178.754 179.2782 -1.8052 -4.0958 175.9151 176.6324 -3.3567 -0.1024 -178.6231 170.4542 -69.8435 50.9144 -11.29 108.4123 -130.8298 0.1668 -178.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.00820 0.01503 0.01692 0.02290 0.02335 0.02342 0.03868 0.04002 0.04283 0.04369 0.05202 0.05455 0.06393 0.06776 0.07684 0.07804 0.07862 0.08267 0.11793 0.15669 0.15926 0.16022 0.16052 0.16198 0.20759 0.23272 0.24467 0.24820 0.25212 0.25643 0.27989 0.31687 0.35016 0.35127 0.35236 0.36081 0.36290 0.38381 0.38396 0.44891 0.45675 0.46229 0.53424 0.60953 0.64041 1.06409 1.07431 -2.88909346e-08 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 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 2.03636 2.59836 2.55645 2.57317 2.95724 2.47084 2.76663 2.45189 1.91819 2.84535 2.85334 2.05302 2.05681 2.05540 2.28052 2.01739 2.28101 2.01769 2.28475 2.14429 1.85415 1.79674 2.31421 2.17221 1.95783 2.23411 2.09101 1.82223 1.99383 2.21646 2.07287 2.07037 2.05226 2.16054 1.87910 1.89966 1.89656 1.92731 1.92773 1.93222 3.13702 3.15661 3.10466 3.16779 3.13887 3.14192 3.14332 3.14033 3.14143 0.00727 0.00031 -3.13384 3.14065 -0.02473 -0.00138 3.11643 0.00085 3.13457 3.13580 -0.01367 -0.03006 3.10690 3.12033 -0.02590 0.00184 -3.11815 2.96921 -1.22455 0.88102 -0.19777 1.89166 -2.28596 -0.00166 -3.13608 0.00000 -0.00002 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00002 -0.00002 0.00004 0.00001 0.00004 0.00001 -0.00007 0.00000 0.00011 0.00004 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00009 -0.00009 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00009 0.00011 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00024 -0.00021 0.00012 -0.00018 0.00010 0.00007 -0.00009 -0.00005 0.00041 0.00004 0.00049 0.00001 0.00008 -0.00007 0.00000 0.00000 -0.00008 -0.00040 -0.00049 -0.00031 -0.00055 0.00022 -0.00001 0.00007 0.00001 -0.00021 -0.00023 -0.00021 -0.00014 -0.00016 -0.00014 -0.00004 0.00004 0.00000 -0.00004 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00003 0.00000 -0.00013 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00006 -0.00001 0.00007 0.00007 -0.00003 -0.00005 -0.00012 0.00011 -0.00001 -0.00010 -0.00004 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00015 -0.00015 0.00038 -0.00023 0.00013 -0.00021 -0.00004 0.00005 0.00014 0.00028 -0.00005 0.00009 -0.00011 -0.00011 0.00005 0.00006 0.00003 -0.00000 -0.00010 -0.00013 -0.00023 -0.00013 -0.00006 0.00003 -0.00003 -0.00004 -0.00025 -0.00024 -0.00026 -0.00025 -0.00024 -0.00025 0.00000 0.00003 0.00000 -0.00006 0.00000 0.00003 0.00006 0.00002 -0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00007 -0.00003 0.00004 -0.00003 -0.00001 -0.00008 0.00009 -0.00010 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00012 0.00009 0.00017 -0.00011 -0.00005 -0.00011 0.00003 -0.00004 0.00009 0.00069 -0.00001 0.00059 -0.00010 -0.00003 -0.00001 0.00006 0.00004 -0.00008 -0.00050 -0.00062 -0.00054 -0.00068 0.00016 0.00002 0.00003 -0.00003 -0.00046 -0.00047 -0.00047 -0.00039 -0.00040 -0.00039 -0.00004 0.00007 2.03636 2.59830 2.55645 2.57319 2.95731 2.47086 2.76662 2.45185 1.91820 2.84533 2.85337 2.05302 2.05680 2.05540 2.28053 2.01740 2.28103 2.01769 2.28470 2.14433 1.85416 1.79669 2.31428 2.17219 1.95787 2.23408 2.09100 1.82214 1.99391 2.21637 2.07288 2.07032 2.05229 2.16056 1.87911 1.89966 1.89652 1.92729 1.92774 1.93224 3.13690 3.15670 3.10483 3.16767 3.13882 3.14181 3.14335 3.14029 3.14152 0.00796 0.00030 -3.13325 3.14054 -0.02477 -0.00139 3.11649 0.00089 3.13448 3.13530 -0.01429 -0.03061 3.10621 3.12049 -0.02587 0.00187 -3.11818 2.96875 -1.22502 0.88056 -0.19815 1.89126 -2.28635 -0.00171 -3.13601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001132 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.215516e-08 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 6 7 7 9 9 9 13 14 16 17 2 3 4 6 7 5 9 6 8 13 16 10 11 12 14 15 17 18 1.0776 1.375 1.3528 1.3617 1.5649 1.3075 1.464 1.2975 1.0151 1.5057 1.5099 1.0864 1.0884 1.0877 1.2068 1.0676 1.2071 1.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 16 16 10 11 12 11 12 12 130.9065 122.8587 106.2348 102.9457 132.5943 124.4587 112.1755 128.0049 119.806 104.4061 114.2379 126.9939 118.7667 118.6236 117.5858 123.79 107.6642 108.8424 108.6649 110.4266 110.4507 110.7079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 7 13 7 16 7 13 7 13 14 16 17 13 14 16 14 15 17 18 14 15 17 2 12 8 8 2 12 8 -1 -1 -1 -1 -2 -2 -2 179.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8602 177.8838 181.5008 179.844 180.0185 180.0989 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 1 7 7 1 1 6 6 1 9 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 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 7 6 7 5 9 5 9 5 8 5 8 13 16 13 16 6 6 10 11 12 10 11 12 3 179.9904 0.4168 0.0178 -179.5558 179.9459 -1.4171 -0.0788 178.5582 0.0488 179.5975 179.6681 -0.7832 -1.7224 178.0122 178.7816 -1.4838 0.1056 -178.6567 170.1235 -70.1613 50.4788 -11.3312 108.3841 -130.9759 -0.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 6 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:14,17,9,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,10.2/rA:18nC3HC3NN2NBHCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s14;s7;s16;s17;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3595,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.0956,-.4641,3.2189;4.2375,-.3333,4.3982;4.3635,-.2171,5.4453;4.4868,-2.0042,.8626;4.912,-2.9887,.3354;5.2896,-3.8628,-.1326; 0.000000 1.077633 0.000000 1.380427 2.240665 0.000000 1.348338 2.133349 2.182341 0.000000 2.205460 3.220797 2.228658 1.310925 0.000000 2.150893 3.216340 1.370322 2.062511 1.288677 0.000000 2.660613 3.124977 1.536580 3.698844 3.695494 2.586576 0.000000 3.147308 4.197498 2.145585 3.022718 1.988621 1.016720 2.916011 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|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 1.10445 0.88455 0.18874 0.22256 0.22565 0.76620 0.46883 0.51149 0.50477 0.48245 0.25488 0.18793 0.15969 0.20474 0.01786 0.08031 0.08041 0.01715 0.01490 0.02296 0.01055 0.00759 0.26435 0.46728 -0.01840 -0.07526 0.00514 0.00625 0.01480 1.10450 0.88458 0.19682 0.23311 0.20058 0.76528 0.48984 0.53935 0.47452 0.49608 0.30111 0.21354 0.10685 0.07259 0.06223 0.10415 -0.07159 0.02731 0.01426 0.01389 0.00865 0.00954 1.09541 0.89596 0.27199 0.26473 0.24959 0.87565 0.62337 0.61013 0.57928 0.60419 0.45688 0.35283 0.26136 -0.22155 -0.04536 -0.04661 -0.09107 0.01186 0.01175 0.01662 0.00764 0.00676 1.09593 0.89537 0.22527 0.21411 0.29397 0.94006 0.52912 0.51271 0.65619 0.82122 0.31077 0.17104 0.24896 -0.21775 0.01461 0.05631 0.04194 0.01204 0.01130 0.01845 0.01033 0.00938 1.09534 0.89587 0.26937 0.25996 0.26659 0.86891 0.62118 0.60203 0.61068 0.61993 0.43025 0.32250 0.30475 -0.19532 0.01519 0.14189 -0.00453 0.00941 0.00900 0.01454 0.00739 0.00679 1.13259 0.85385 0.08779 0.17037 0.20874 0.67136 0.22431 0.37664 0.43876 0.20904 0.03068 -0.05345 -0.10794 0.05525 0.02552 0.03384 0.05983 0.02950 0.02451 0.04181 0.01517 0.01636 0.25856 0.37108 -0.11451 -0.02451 0.01002 0.01576 0.01223 1.10436 0.88488 0.21632 0.18260 0.23936 0.74351 0.52436 0.45847 0.56484 0.51219 0.27381 0.15620 0.34783 0.11848 0.00063 -0.00196 -0.00157 0.01272 0.00602 0.00608 0.01272 0.01738 0.26787 0.46476 0.00807 0.00050 0.00438 0.00389 0.01410 0.26854 0.46565 0.00396 -0.00747 0.01271 0.00327 0.00629 0.26866 0.46798 0.02049 -0.00316 0.00601 0.00959 0.00678 1.10458 0.88372 0.18418 0.18177 0.27578 0.76775 0.44778 0.43539 0.50362 0.62568 0.36871 0.36061 0.07808 0.11424 -0.00813 -0.03808 -0.02485 0.01086 0.00834 0.01262 0.00047 0.00023 1.10480 0.88304 0.16664 0.18512 0.27723 0.79324 0.40365 0.44128 0.49282 0.61173 0.28768 0.31910 0.16111 -0.11190 0.02088 0.01929 0.10389 0.01263 0.01052 0.01005 0.00024 0.00028 0.25828 0.47823 -0.02532 -0.08531 0.00584 0.00656 0.01627 1.10459 0.88373 0.19485 0.24282 0.20363 0.76705 0.45606 0.48366 0.44652 0.62357 0.33732 0.17408 0.29248 -0.26940 -0.01012 -0.03422 -0.08266 0.00955 0.00307 0.00829 0.00525 0.00663 1.10480 0.88303 0.17673 0.23900 0.21309 0.79286 0.40895 0.46364 0.46394 0.62597 0.26883 0.20870 0.29401 0.05290 0.03917 0.12399 0.04130 0.00588 0.00394 0.00856 0.00774 0.00760 0.25805 0.47792 -0.02345 -0.07360 0.00691 0.01264 0.00912 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 H C H H H C C H C C H -0.418664 0.335839 -0.247180 0.208607 0.128652 -0.171745 0.455475 0.471384 -0.379221 0.236435 0.247046 0.223646 -0.293388 -0.193335 0.345448 0.153256 -0.434658 0.332403 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.495145 -0.454802 -0.446814 -0.438274 -0.436177 -0.116743 -0.064471 -0.007766 0.004385 0.005577 1.188468 1.266379 1.202636 1.134554 1.187263 1.209152 1.984819 0.192158 1.240793 0.210136 4.578980762751D+02 13.2213 5.2850 2.8471 14.5204 -17.3595 -28.7187 -38.8136 -0.3746 8.9544 7.5959 10.9378 -0.4215 -10.5163 -0.3746 8.9544 7.5959 -441.2764 -13.3090 -55.3338 -115.8410 -61.9150 -32.6251 -108.8398 -10.2163 -66.3209 27.5683 -3834.7091 -835.6327 -575.7548 -129.7253 -683.4477 74.0326 149.2211 -217.2266 115.2250 -623.7697 -594.0157 -434.9283 145.2987 -293.8169 79.3834 0 -459.6859644 8.916E-9 9.144E-6 8.1319716,-0.3133384,-7.8186332,-0.2784726,6.6573426,5.6473851 C01 [X(C7H7B1N3)] -0.8231013 1.2842178 -0.5575234 -0.000003922 -0.000010298 -0.000009188 0.000014494 0.000003997 0.000000049 0.000017387 0.000029761 0.000014947 -0.000000441 -0.000011312 0.000004826 -0.000000835 -0.000009383 -0.000017320 -0.000024548 0.000020989 0.000002820 -0.000005661 -0.000019037 0.000008444 0.000000973 -0.000002515 0.000001823 0.000004078 0.000001603 -0.000000517 0.000002939 0.000002133 -0.000001507 0.000003072 0.000003682 -0.000002539 0.000006654 -0.000000574 -0.000000983 -0.000000022 -0.000000893 -0.000007108 0.000004661 0.000006699 0.000000070 0.000004015 0.000002094 0.000000761 -0.000007322 -0.000001151 -0.000000400 -0.000005275 -0.000010253 0.000005559 -0.000010247 -0.000005542 0.000000264 136.906 AuxInfo=1/0/N:14,17,9,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,10.2/rA:18nC3HC3NN2NBHCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s14;s7;s16;s17;/rC:2.578,1.5924,1.177;2.4541,2.0642,2.1378;3.1951,.4152,.8249;2.1003,2.1269,.0297;2.369,1.3823,-1.011;3.0177,.3694,-.5244;3.9358,-.6829,1.6583;3.3407,-.3542,-1.1587;1.3365,3.3645,-.1387;1.2746,3.5714,-1.2034;.3416,3.2231,.2793;1.8588,4.1685,.3749;4.0811,-.4853,3.1439;4.192,-.3237,4.3347;4.2964,-.1955,5.3894;4.46,-1.8889,.9163;4.8622,-2.8362,.2855;5.2285,-3.6848,-.249; Gaussian 16 GINC-IRENE3814 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:14,17,9,13,16,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,10.2/rA:18nC3HC3NN2NBHCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s14;s7;s16;s17;/rC:2.578,1.5924,1.177;2.4541,2.0642,2.1378;3.1951,.4152,.8249;2.1003,2.1269,.0297;2.369,1.3823,-1.011;3.0177,.3694,-.5244;3.9358,-.6829,1.6583;3.3407,-.3542,-1.1587;1.3365,3.3645,-.1387;1.2746,3.5714,-1.2034;.3416,3.2231,.2793;1.8588,4.1685,.3749;4.0811,-.4853,3.1439;4.192,-.3237,4.3347;4.2964,-.1955,5.3894;4.46,-1.8889,.9163;4.8622,-2.8362,.2855;5.2285,-3.6848,-.249; 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 6 7 7 9 9 9 13 14 16 17 2 3 4 6 7 5 9 6 8 13 16 10 11 12 14 15 17 18 1.0776 1.375 1.3528 1.3617 1.5649 1.3075 1.464 1.2975 1.0151 1.5057 1.5099 1.0864 1.0884 1.0877 1.2068 1.0676 1.2071 1.0677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 16 16 10 11 12 11 12 12 130.9065 122.8587 106.2348 102.9457 132.5943 124.4587 112.1755 128.0049 119.806 104.4061 114.2379 126.9939 118.7667 118.6236 117.5858 123.79 107.6642 108.8424 108.6649 110.4266 110.4507 110.7079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 7 13 7 16 7 13 7 16 13 14 16 17 13 14 16 17 14 15 17 18 14 15 17 18 2 12 8 8 2 12 8 8 -1 -1 -1 -1 -2 -2 -2 -2 179.7377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8602 177.8838 181.5008 179.844 180.0185 180.0989 179.9275 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 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 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 16 13 16 6 6 10 11 12 10 11 12 3 8 179.9904 0.4168 0.0178 -179.5558 179.9459 -1.4171 -0.0788 178.5582 0.0488 179.5975 179.6681 -0.7832 -1.7224 178.0122 178.7816 -1.4838 0.1056 -178.6567 170.1235 -70.1613 50.4788 -11.3312 108.3841 -130.9759 -0.0953 -179.6841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00781 0.00956 0.01263 0.01623 0.02173 0.03695 0.03983 0.04669 0.04760 0.05394 0.05566 0.05718 0.05965 0.06054 0.06357 0.06710 0.08092 0.08431 0.10392 0.11406 0.12680 0.13235 0.13556 0.14526 0.16152 0.18808 0.20326 0.23800 0.26978 0.27730 0.30309 0.32992 0.33836 0.35300 0.35741 0.36067 0.38001 0.39988 0.40474 0.40554 0.42835 0.46283 0.49992 0.50187 0.60836 1.07326 1.07482 Angle between quadratic step and forces= 78.97 degrees. 1 2 3 0.00155125 0.00000264 0.00000000 0.00000253 0.00000002 0.00000002 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 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 2.03636 2.59836 2.55645 2.57317 2.95724 2.47084 2.76663 2.45189 1.91819 2.84535 2.85334 2.05302 2.05681 2.05540 2.28052 2.01739 2.28101 2.01769 2.28475 2.14429 1.85415 1.79674 2.31421 2.17221 1.95783 2.23411 2.09101 1.82223 1.99383 2.21646 2.07287 2.07037 2.05226 2.16054 1.87910 1.89966 1.89656 1.92731 1.92773 1.93222 3.13702 3.15661 3.10466 3.16779 3.13887 3.14192 3.14332 3.14033 3.14143 0.00727 0.00031 -3.13384 3.14065 -0.02473 -0.00138 3.11643 0.00085 3.13457 3.13580 -0.01367 -0.03006 3.10690 3.12033 -0.02590 0.00184 -3.11815 2.96921 -1.22455 0.88102 -0.19777 1.89166 -2.28596 -0.00166 -3.13608 0.00000 -0.00002 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -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 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2.17219 1.95784 2.23410 2.09100 1.82219 1.99387 2.21639 2.07289 2.07030 2.05230 2.16057 1.87916 1.89966 1.89648 1.92740 1.92764 1.93222 3.13691 3.15665 3.10474 3.16772 3.13879 3.14185 3.14336 3.14030 -3.14155 0.00827 0.00027 -3.13309 3.14044 -0.02526 -0.00136 3.11612 0.00091 3.13440 3.13515 -0.01454 -0.03061 3.10619 3.12071 -0.02568 0.00186 -3.11784 2.96539 -1.22822 0.87730 -0.20194 1.88764 -2.29002 -0.00171 -3.13593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.006026 0.001551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.310757e-08 0.000000 1.077594 0.000000 1.374991 2.234345 0.000000 1.352816 2.138509 2.181922 0.000000 2.207932 3.222913 2.233420 1.307513 0.000000 2.140935 3.205834 1.361662 2.058445 1.297483 0.000000 2.692977 3.157867 1.564906 3.730422 3.720864 2.591216 0.000000 3.134712 4.183555 2.132574 3.017718 1.995356 1.015065 2.897893 0.000000 2.532292 2.849895 3.616786 1.464036 2.399166 3.456219 5.134828 4.345784 0.000000 3.358791 3.850496 4.214731 2.070979 2.454975 3.708365 5.776684 4.436335 1.086410 0.000000 2.909769 3.042970 4.040408 2.087421 3.027212 3.993912 5.484261 4.884680 1.088415 1.786144 0.000000 2.792249 2.808867 4.009405 2.084627 3.153411 4.072410 5.431052 5.000283 1.087672 1.785795 1.790223 0.000000 3.231851 3.187413 2.640760 4.521634 4.866428 3.913779 1.505696 4.367820 5.755757 6.575112 5.995196 5.853466 0.000000 4.030848 3.680929 3.722693 5.377143 5.900000 5.046784 2.712485 5.559052 6.462801 7.372500 6.622110 6.426759 1.206798 0.000000 4.888126 4.367311 4.734994 6.240385 6.867949 6.076729 3.779982 6.619352 7.210673 8.172242 7.310305 7.080298 2.274293 1.067559 0.000000 3.966028 4.598186 2.630057 4.741392 4.334463 3.042371 1.509923 2.813177 6.202204 6.667454 6.595492 6.614463 2.660036 3.769177 4.785634 0.000000 5.062049 5.765776 3.693420 5.685510 5.068732 3.786001 2.716526 3.249718 7.145497 7.492939 7.559844 7.621877 3.782493 4.812214 5.774307 1.207061 0.000000 6.075135 6.815115 4.700827 6.605965 5.867948 4.626048 3.784228 3.935009 8.053078 8.318448 8.478261 8.568430 4.802597 5.777613 6.695857 2.274581 1.067714 0.000000 1.8577947 0.7225988 0.5220610 1 -459.685964402 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=1889929292. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.64D-14 1.75D-09 XBig12= 6.89D+01 3.96D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.64D-14 1.75D-09 XBig12= 1.15D+01 7.25D-01. 54 vectors produced by pass 2 Test12= 1.64D-14 1.75D-09 XBig12= 3.58D-01 1.30D-01. 54 vectors produced by pass 3 Test12= 1.64D-14 1.75D-09 XBig12= 3.88D-03 5.47D-03. 54 vectors produced by pass 4 Test12= 1.64D-14 1.75D-09 XBig12= 3.16D-05 4.70D-04. 54 vectors produced by pass 5 Test12= 1.64D-14 1.75D-09 XBig12= 2.09D-07 4.35D-05. 52 vectors produced by pass 6 Test12= 1.64D-14 1.75D-09 XBig12= 1.50D-09 4.31D-06. 23 vectors produced by pass 7 Test12= 1.64D-14 1.75D-09 XBig12= 1.05D-11 3.55D-07. 3 vectors produced by pass 8 Test12= 1.64D-14 1.75D-09 XBig12= 7.04D-14 3.06D-08. 2 vectors produced by pass 9 Test12= 1.64D-14 1.75D-09 XBig12= 3.85D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 404 with 57 vectors. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. 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0.61173 0.28768 0.31910 0.16111 -0.11190 0.02088 0.01929 0.10389 0.01263 0.01052 0.01005 0.00024 0.00028 0.25828 0.47823 -0.02532 -0.08531 0.00584 0.00656 0.01627 1.10459 0.88373 0.19485 0.24282 0.20363 0.76705 0.45606 0.48366 0.44652 0.62357 0.33732 0.17408 0.29248 -0.26940 -0.01012 -0.03422 -0.08266 0.00955 0.00307 0.00829 0.00525 0.00663 1.10480 0.88303 0.17673 0.23900 0.21309 0.79286 0.40895 0.46364 0.46394 0.62597 0.26883 0.20870 0.29401 0.05290 0.03917 0.12399 0.04130 0.00588 0.00394 0.00856 0.00774 0.00760 0.25805 0.47792 -0.02345 -0.07360 0.00691 0.01264 0.00912 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 H C H H H C C H C C H -0.418665 0.335839 -0.247180 0.208607 0.128652 -0.171745 0.455474 0.471384 -0.379221 0.236435 0.247046 0.223646 -0.293389 -0.193334 0.345448 0.153255 -0.434657 0.332403 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 16 17 C C N N N B C C C C C -0.082826 -0.247180 0.208607 0.128652 0.299639 0.455474 0.327906 -0.293389 0.152114 0.153255 -0.102254 1.00000 85.208 -35.621 131.426 7.603 11.771 147.868 82.290 -26.119 119.650 2.892 18.474 146.463 -22.4148 -5.8661 -0.0006 -0.0003 0.0004 26.6571 75.2106 85.1946 91.3156 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 68.0989 84.1602 90.9061 106.3092 110.1341 194.4198 249.1149 270.8503 302.2713 372.1167 407.5493 468.6125 517.4905 594.6181 690.7538 710.2374 724.5211 732.8882 739.5535 817.9617 820.0888 827.2585 866.6021 932.0765 1086.9303 1097.7089 1103.8418 1157.8904 1162.3444 1210.7921 1274.0897 1374.2855 1410.0481 1451.2971 1473.9018 1490.1218 1510.1845 1513.0556 1640.5947 2183.7971 2188.5631 3099.7496 3199.0160 3215.6104 3298.7478 3448.6612 3451.9265 3610.3766 3.5314 4.0273 1.1272 4.5533 4.0980 3.8922 4.6665 4.8088 4.6574 4.2245 5.7600 4.4463 7.2767 6.5430 3.3858 4.6817 10.1891 1.2990 1.2997 1.1422 1.3150 1.3157 1.5029 7.9911 4.2676 2.7185 1.6995 1.3667 7.1367 2.0663 1.9929 7.6121 4.2925 2.3251 1.4924 1.1097 1.9833 1.4141 3.9561 5.7980 5.8394 1.0314 1.1079 1.1084 1.1044 1.1663 1.1661 1.0853 0.0096 0.0168 0.0055 0.0303 0.0293 0.0867 0.1706 0.2078 0.2507 0.3447 0.5637 0.5753 1.1481 1.3630 0.9518 1.3914 3.1513 0.4111 0.4188 0.4502 0.5211 0.5305 0.6650 4.0903 2.9706 1.9300 1.2201 1.0796 5.6809 1.7848 1.9060 8.4705 5.0284 2.8854 1.9102 1.4517 2.6650 1.9074 6.2737 16.2911 16.4793 5.8391 6.6799 6.7524 7.0808 8.1726 8.1870 8.3348 0.9739 0.5918 0.0463 0.5571 0.5824 6.1129 2.3795 0.3972 17.6597 10.7179 7.7824 1.7986 14.9114 13.0801 47.0430 5.9475 8.7284 45.5491 57.3519 73.0754 35.4792 34.0538 21.7955 171.0119 21.6544 2.6092 27.8377 1.3870 307.1621 224.6321 141.6395 10.7785 30.8156 1.0264 18.4408 21.9429 18.6105 18.7153 29.1509 183.8549 399.4754 2.0380 0.0787 0.7268 23.8984 64.9414 57.8271 216.6919 0.07 0.03 -0.02 0.22 0.09 -0.03 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