Gaussian 16 GINC-IRENE5777 PENASFRA h_quinoline_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 132.914 -1 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/rC:-2.2937,-.3059,-.0765;-1.3967,.7439,-.0346;-.0383,.3352,-.006;.4034,-1.012,.0037;-.5805,-2.0291,-.0315;-1.9002,-1.6666,-.0752;-3.3542,-.0769,-.1059;1.7892,-1.2572,.0513;-.2758,-3.0692,-.0237;-2.6651,-2.435,-.1059;2.6949,-.2183,.0833;2.2188,1.0898,.0575;2.1424,-2.2831,.0626;3.7606,-.3951,.1206;2.866,1.9564,.0653;.916,1.3142,.0162;-1.7617,2.3167,.0353;-1.5175,2.7127,1.174;-2.929,2.5115,-.2469;-1.0357,2.9491,-.7439; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_quinoline_hydride.log nprocshared=128 mem=30GB chk=h_quinoline_hydride.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=1,96=20/1 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=1,96=20/1 99/9=1/99 h_quinoline_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3815 1.4165 1.0853 1.4188 1.6161 1.4178 1.3674 1.4155 1.4081 1.3692 1.0838 1.0847 1.3787 1.085 1.3923 1.0809 1.0816 1.3226 1.23 1.2167 1.2386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 20 19 20 20 123.3383 118.3528 118.3079 113.7885 126.4546 119.718 124.8976 117.5326 117.5697 117.7763 118.1811 124.0423 118.7182 119.5957 121.6862 121.4731 118.9873 119.5392 121.0726 119.0348 119.8926 118.875 121.6822 119.4413 123.2271 119.7918 116.9807 124.5035 107.9717 111.2543 109.7108 110.7112 107.5574 109.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 0.71 -176.9945 -179.6672 2.6283 0.0002 179.7654 -179.6228 0.1424 -1.0622 179.0572 176.8119 -3.0687 106.5776 -15.0975 -136.4806 -71.0037 167.3211 45.9381 0.6794 -179.1438 -179.44 0.7368 179.2861 -0.6034 0.1163 -179.9098 179.9282 -0.0979 -0.2104 179.8017 179.9784 -0.0095 -0.4407 179.7954 179.586 -0.178 -0.4876 179.96 179.5002 -0.0522 -179.09 0.656 0.4726 -179.7814 -0.103 179.6586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00754 0.01299 0.01827 0.01962 0.02006 0.02033 0.02155 0.02157 0.02188 0.02204 0.02260 0.02282 0.02366 0.02448 0.02597 0.06458 0.06952 0.13171 0.14859 0.15999 0.16000 0.16004 0.16011 0.16044 0.16162 0.16220 0.21566 0.21984 0.22118 0.22447 0.22640 0.22774 0.23412 0.24084 0.24520 0.25051 0.26884 0.35338 0.35398 0.35437 0.35542 0.35786 0.35931 0.38223 0.41432 0.41949 0.42491 0.42959 0.45786 0.47171 0.47965 0.50184 0.52310 0.59016 -1.99708562e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.61696 2.67068 2.05318 2.72196 3.06549 2.69960 2.58243 2.67717 2.67346 2.58524 2.05278 2.05343 2.58278 2.05375 2.66987 2.04894 2.05860 2.47239 2.32948 2.33576 2.32845 2.16326 2.05845 2.06147 2.01280 2.11773 2.15262 2.11589 2.06699 2.10030 2.09321 2.06681 2.12316 2.07701 2.08394 2.12224 2.10419 2.08502 2.09397 2.08965 2.08033 2.11320 2.05810 2.12646 2.09863 2.08382 2.16937 2.02999 2.08214 1.93384 1.90024 1.92504 1.91308 1.88277 1.90873 -0.00045 3.13184 -3.14146 -0.00917 -0.00194 -3.14065 3.13907 0.00036 0.00237 -3.14070 -3.12971 0.01039 2.07989 -0.02531 -2.11974 -1.07176 3.10622 1.01179 -0.00201 3.13778 3.14109 -0.00230 -3.13910 0.00102 -0.00041 3.14122 -3.14015 0.00149 0.00202 -3.14018 -3.14141 -0.00042 0.00232 3.14102 -3.13931 -0.00061 -0.00052 3.14135 -3.14150 0.00037 3.14027 -0.00085 -0.00160 3.14047 0.00058 -3.14054 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00012 0.00004 0.00011 0.00001 0.00010 0.00018 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00008 -0.00001 0.00004 0.00004 -0.00007 -0.00002 -0.00014 -0.00008 0.00013 0.00004 0.00004 -0.00008 -0.00014 0.00010 0.00004 0.00013 0.00023 -0.00037 -0.00013 0.00014 -0.00001 0.00001 0.00012 -0.00013 0.00009 -0.00001 -0.00008 0.00007 -0.00000 -0.00006 -0.00000 -0.00005 0.00005 0.00030 -0.00015 -0.00015 0.00031 -0.00006 0.00011 -0.00005 0.00012 -0.00022 0.00009 -0.00038 -0.00009 -0.00005 0.00024 0.00006 0.00028 -0.00027 -0.00005 0.00043 0.00057 0.00013 0.00027 -0.00051 -0.00070 -0.00086 -0.00019 -0.00038 -0.00054 -0.00017 0.00005 -0.00032 -0.00009 -0.00004 0.00011 -0.00017 0.00003 -0.00040 -0.00020 0.00005 -0.00005 0.00028 0.00017 0.00022 0.00001 0.00002 -0.00020 -0.00002 -0.00007 0.00008 0.00004 0.00000 0.00004 0.00005 0.00009 -0.00008 -0.00005 0.00001 0.00001 -0.00000 -0.00017 -0.00013 -0.00004 -0.00010 -0.00002 -0.00000 0.00008 0.00000 0.00001 0.00008 0.00001 0.00004 -0.00003 0.00006 -0.00004 0.00016 -0.00007 -0.00014 0.00007 -0.00012 0.00006 0.00001 -0.00016 0.00014 -0.00005 -0.00021 0.00026 0.00012 -0.00014 0.00001 -0.00007 0.00008 -0.00001 -0.00008 0.00002 0.00006 0.00003 -0.00008 0.00006 -0.00007 -0.00000 0.00008 -0.00019 0.00013 0.00005 -0.00021 -0.00007 -0.00023 0.00009 -0.00010 0.00001 0.00031 -0.00002 -0.00014 -0.00009 -0.00022 -0.00012 -0.00027 -0.00004 -0.00019 0.00017 0.00015 0.00030 0.00028 -0.00007 0.00024 -0.00005 -0.00021 0.00011 -0.00018 -0.00020 -0.00041 -0.00018 -0.00039 0.00030 0.00028 0.00006 -0.00006 0.00029 0.00017 0.00011 0.00034 -0.00011 0.00012 0.00009 0.00024 0.00021 0.00037 0.00027 0.00018 0.00003 -0.00006 0.00010 -0.00041 0.00019 -0.00032 0.00013 -0.00037 0.00005 -0.00011 0.00004 -0.00006 -0.00011 0.00006 0.00009 0.00000 -0.00005 0.00006 0.00000 0.00002 -0.00000 -0.00000 0.00009 0.00000 -0.00001 -0.00007 0.00002 -0.00015 -0.00001 0.00011 -0.00008 -0.00003 -0.00013 -0.00006 0.00019 0.00008 0.00003 -0.00011 -0.00001 0.00001 0.00000 -0.00006 0.00020 -0.00014 0.00001 0.00001 -0.00002 0.00009 -0.00009 -0.00001 -0.00007 -0.00005 0.00013 0.00011 -0.00001 -0.00010 0.00010 -0.00013 -0.00012 0.00004 0.00003 -0.00021 0.00040 -0.00039 -0.00023 -0.00014 0.00002 -0.00006 0.00001 -0.00031 -0.00024 0.00059 0.00072 0.00043 0.00055 -0.00058 -0.00045 -0.00090 -0.00040 -0.00028 -0.00072 -0.00037 -0.00036 -0.00049 -0.00048 0.00026 0.00038 -0.00010 -0.00003 -0.00011 -0.00003 0.00016 0.00029 0.00017 0.00029 0.00031 0.00025 0.00024 0.00017 0.00024 0.00011 0.00011 -0.00002 0.00011 -0.00037 0.00024 -0.00024 0.00005 -0.00041 2.61700 2.67057 2.05321 2.72190 3.06537 2.69966 2.58252 2.67717 2.67342 2.58530 2.05278 2.05345 2.58278 2.05375 2.66995 2.04894 2.05860 2.47233 2.32950 2.33561 2.32843 2.16337 2.05837 2.06144 2.01267 2.11767 2.15281 2.11597 2.06702 2.10020 2.09320 2.06681 2.12317 2.07695 2.08414 2.12210 2.10420 2.08503 2.09395 2.08974 2.08024 2.11320 2.05802 2.12640 2.09876 2.08394 2.16936 2.02989 2.08223 1.93371 1.90012 1.92508 1.91311 1.88256 1.90913 -0.00084 3.13162 3.14158 -0.00915 -0.00200 -3.14064 3.13877 0.00012 0.00297 -3.13999 -3.12929 0.01094 2.07931 -0.02577 -2.12064 -1.07216 3.10595 1.01107 -0.00238 3.13742 3.14060 -0.00278 -3.13884 0.00140 -0.00051 3.14120 -3.14026 0.00145 0.00217 -3.13990 -3.14124 -0.00013 0.00264 3.14127 -3.13907 -0.00044 -0.00028 3.14146 -3.14139 0.00035 3.14037 -0.00121 -0.00136 3.14023 0.00063 -3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000013 0.001580 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.616436e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3848 1.4133 1.0865 1.4404 1.6222 1.4286 1.3666 1.4167 1.4147 1.3681 1.0863 1.0866 1.3667 1.0868 1.4128 1.0843 1.0894 1.3083 1.2327 1.236 1.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 20 19 20 20 123.9457 117.9408 118.1136 115.3249 121.3368 123.336 121.2317 118.4298 120.3384 119.9322 118.4195 121.6482 119.0038 119.4009 121.5953 120.5615 119.4627 119.9756 119.7282 119.1942 121.0776 117.9204 121.8371 120.2425 119.3943 124.2957 116.3099 119.2976 110.8009 108.8756 110.2969 109.6116 107.875 109.3623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 -0.0258 179.4415 180.0074 -0.5254 -0.1112 -179.9459 179.8556 0.0209 0.136 -179.9491 -179.3194 0.5955 119.1692 -1.4502 -121.4522 -61.4072 177.9734 57.9714 -0.1154 179.7816 179.9713 -0.1317 -179.8572 0.0585 -0.0235 179.9787 -179.9171 0.0852 0.1155 -179.9191 -179.9894 -0.024 0.1332 179.9671 -179.8691 -0.0352 -0.03 179.9861 -179.9948 0.0213 179.924 -0.0484 -0.0918 179.9357 0.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 1 No pseudopotential on this center. 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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 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 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 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 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 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88471 0.23115 0.23423 0.17061 0.75479 0.52252 0.52554 0.43364 0.45996 0.27400 0.14368 0.39566 -0.09034 0.03315 0.14355 0.02319 0.00366 0.00345 0.00905 0.02641 0.01608 1.10469 0.88463 0.22243 0.25226 0.13745 0.77340 0.51609 0.57798 0.36297 0.50486 0.12472 0.20548 0.30287 0.06206 -0.33363 0.07387 -0.04595 0.00339 0.00745 0.01107 0.01781 0.01895 1.10453 0.88481 0.23306 0.22149 0.16856 0.76358 0.53387 0.51402 0.44026 0.42049 0.13874 0.17096 0.35063 0.67349 0.14448 0.49440 0.11289 0.00517 0.01234 0.01043 0.03628 0.03210 1.10438 0.88484 0.23354 0.23577 0.16866 0.75824 0.53168 0.53770 0.44168 0.38919 0.16776 0.18229 0.36567 -0.52794 0.00086 -0.14129 -0.09438 0.00426 0.01056 0.01063 0.02420 0.02215 1.10435 0.88474 0.24019 0.22371 0.17891 0.74978 0.53151 0.50915 0.45126 0.44518 0.15919 0.24189 0.39727 0.04900 -0.15404 0.12265 0.05249 0.00382 0.01121 0.00350 0.01944 0.01995 1.10443 0.88468 0.23797 0.23389 0.16505 0.75685 0.52654 0.52906 0.42288 0.43780 0.19570 0.20790 0.37183 0.14553 0.02884 0.10955 0.01986 0.00365 0.00866 0.00801 0.01635 0.02371 0.27405 0.48956 0.06311 -0.04130 0.01338 0.00506 0.00583 1.10445 0.88464 0.23945 0.23413 0.16264 0.75993 0.53710 0.52234 0.41794 0.43795 0.15874 0.23417 0.35646 -0.84032 -0.08531 0.02286 0.04765 0.00374 0.01131 0.00489 0.02256 0.01778 0.27267 0.49821 0.06261 -0.00899 0.00491 0.01345 0.00662 0.27339 0.50027 0.04682 -0.03774 0.00924 0.00911 0.00590 1.10436 0.88470 0.23165 0.23837 0.17349 0.75085 0.51707 0.53472 0.44284 0.46267 0.25916 0.15952 0.39068 0.44518 0.16794 -0.03817 0.00741 0.00377 0.00425 0.00952 0.02232 0.01613 1.10449 0.88467 0.23313 0.23309 0.16627 0.76121 0.51056 0.52999 0.42526 0.43575 0.13842 0.18226 0.34595 -0.22725 -0.05406 0.13255 0.02789 0.00460 0.01347 0.00758 0.02349 0.03925 0.27251 0.49637 0.04423 -0.04960 0.00513 0.01370 0.00555 0.27222 0.49693 0.03931 -0.03087 0.01391 0.00459 0.00617 0.27462 0.49923 0.04217 -0.05836 0.00709 0.01019 0.00518 1.09564 0.89551 0.25248 0.31188 0.20158 0.89113 0.57276 0.68164 0.47813 0.78746 0.20091 0.42974 0.41928 -0.11464 -0.10730 -0.10274 -0.04601 0.00368 0.00670 0.00443 0.00826 0.01259 1.13180 0.85526 0.16688 0.16310 0.16858 0.59208 0.36342 0.36700 0.37721 0.29419 0.23231 0.13786 0.25287 0.09804 0.01588 0.00354 0.02763 0.01312 0.00601 0.01321 0.02029 0.00997 0.25704 0.54084 0.32989 0.01238 0.00308 0.00331 0.00573 0.25917 0.54512 0.35481 -0.01575 0.00706 0.00205 0.00274 0.25731 0.53989 0.33038 0.01199 0.00338 0.00346 0.00528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B H H H -0.303115 0.215127 -1.466584 0.689530 -0.245164 -0.438738 0.190306 0.744897 0.150521 0.193025 -0.788426 0.081430 0.212116 0.197739 0.219873 0.116882 -0.310271 -0.152264 -0.155200 -0.151688 -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 -0.281136 -0.274431 -0.268344 -0.259458 -0.223521 0.064117 0.072076 0.081453 0.092432 0.098565 0.882627 1.244297 1.145551 1.136689 1.062449 1.337107 0.105049 0.100345 0.103982 1.250602 4.261204272620D+02 7.5620 -10.6837 -0.0885 13.0894 -80.9968 -96.5148 -75.9551 16.8284 0.2993 -0.0540 3.4921 -12.0259 8.5338 16.8284 0.2993 -0.0540 74.4925 -108.3950 -3.4129 57.8083 -48.6369 -0.5777 10.3112 -9.7098 -1.8745 0.0989 -1444.8408 -1208.7825 -115.5016 192.4846 -14.4247 196.2683 -8.8235 -20.8487 -11.3742 -490.9000 -283.1529 -220.6752 -1.2383 -4.7529 32.2217 0 -428.0132574 4.791E-9 2.828E-5 2.5962941,-8.9409372,6.3446432,12.5114765,0.2225115,-0.0401224 C01 [X(C9H9B1N1)] 3.0137402 -4.26819 -0.0041775 0.000021891 -0.000056112 0.000019804 0.000047918 0.000071021 -0.000025129 -0.000072739 -0.000023643 -0.000024302 0.000004203 -0.000022579 0.000009588 0.000055939 -0.000007347 0.000010877 -0.000050727 0.000043840 -0.000006081 -0.000007728 0.000014996 -0.000009444 -0.000024333 0.000014896 0.000013973 -0.000026558 -0.000004638 0.000004077 -0.000008825 0.000002989 0.000010579 0.000038326 -0.000016942 -0.000001949 -0.000031860 0.000018788 0.000025949 -0.000011682 -0.000008009 0.000007601 -0.000006882 -0.000019468 0.000008084 0.000002757 -0.000000560 -0.000012259 0.000048279 -0.000001786 0.000028005 -0.000056994 -0.000005203 -0.000070244 0.000015526 0.000012783 -0.000003768 0.000031067 -0.000013056 0.000003030 0.000032423 0.000000030 0.000011609 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/rC:-2.2543,-.2705,-.06;-1.3497,.7765,-.0026;.0376,.3908,.0319;.4252,-.9839,.0047;-.5641,-1.9962,-.0549;-1.8829,-1.6339,-.085;-3.313,-.0277,-.0878;1.8049,-1.2952,.0364;-.2597,-3.0388,-.0756;-2.6548,-2.3973,-.1313;2.726,-.2872,.0941;2.2504,1.043,.1192;2.1139,-2.337,.0149;3.7914,-.4867,.12;2.9636,1.865,.1663;.985,1.374,.09;-1.8463,2.3207,.0098;-1.4857,2.8882,1.043;-3.0797,2.3448,-.0679;-1.3648,2.9322,-.9454; Gaussian 16 GINC-IRENE5777 PENASFRA h_quinoline_hydride AS64L-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 0 0 0 0 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/rC:-2.2543,-.2705,-.06;-1.3497,.7765,-.0026;.0376,.3908,.0319;.4252,-.9839,.0047;-.5641,-1.9962,-.0549;-1.8829,-1.6339,-.085;-3.313,-.0277,-.0878;1.8049,-1.2952,.0364;-.2597,-3.0388,-.0756;-2.6548,-2.3973,-.1313;2.726,-.2872,.0941;2.2504,1.043,.1192;2.1139,-2.337,.0149;3.7914,-.4867,.12;2.9636,1.865,.1663;.985,1.374,.09;-1.8463,2.3207,.0098;-1.4857,2.8882,1.043;-3.0797,2.3448,-.0679;-1.3648,2.9322,-.9454; h_quinoline_hydride 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 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3848 1.4133 1.0865 1.4404 1.6222 1.4286 1.3666 1.4167 1.4147 1.3681 1.0863 1.0866 1.3667 1.0868 1.4128 1.0843 1.0894 1.3083 1.2327 1.236 1.2322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 20 19 20 20 123.9457 117.9408 118.1136 115.3249 121.3368 123.336 121.2317 118.4298 120.3384 119.9322 118.4195 121.6482 119.0038 119.4009 121.5953 120.5615 119.4627 119.9756 119.7282 119.1942 121.0776 117.9204 121.8371 120.2425 119.3943 124.2957 116.3099 119.2976 110.8009 108.8756 110.2969 109.6116 107.875 109.3623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 -0.0258 179.4415 -179.9926 -0.5254 -0.1112 -179.9459 179.8556 0.0209 0.136 -179.9491 -179.3194 0.5955 119.1692 -1.4502 -121.4522 -61.4072 177.9734 57.9714 -0.1154 179.7816 179.9713 -0.1317 -179.8572 0.0585 -0.0235 179.9787 -179.9171 0.0852 0.1155 -179.9191 -179.9894 -0.024 0.1332 179.9671 -179.8691 -0.0352 -0.03 179.9861 -179.9948 0.0213 179.924 -0.0484 -0.0918 179.9357 0.0335 -179.9398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00778 0.01285 0.01478 0.01664 0.01762 0.01869 0.02129 0.02185 0.02440 0.02564 0.02665 0.02672 0.03026 0.03128 0.03749 0.04893 0.05297 0.09751 0.10724 0.10899 0.11101 0.11803 0.12063 0.12419 0.12532 0.13258 0.16605 0.17827 0.18668 0.18898 0.19341 0.19790 0.20016 0.20539 0.20751 0.22578 0.23227 0.25889 0.27816 0.34539 0.35307 0.35510 0.35565 0.35728 0.36086 0.37193 0.40270 0.40419 0.43435 0.44122 0.48274 0.51103 0.53162 0.57844 Angle between quadratic step and forces= 60.96 degrees. 1 2 0.00064814 0.00000026 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.61696 2.67068 2.05318 2.72196 3.06549 2.69960 2.58243 2.67717 2.67346 2.58524 2.05278 2.05343 2.58278 2.05375 2.66987 2.04894 2.05860 2.47239 2.32948 2.33576 2.32845 2.16326 2.05845 2.06147 2.01280 2.11773 2.15262 2.11589 2.06699 2.10030 2.09321 2.06681 2.12316 2.07701 2.08394 2.12224 2.10419 2.08502 2.09397 2.08965 2.08033 2.11320 2.05810 2.12646 2.09863 2.08382 2.16937 2.02999 2.08214 1.93384 1.90024 1.92504 1.91308 1.88277 1.90873 -0.00045 3.13184 -3.14146 -0.00917 -0.00194 -3.14065 3.13907 0.00036 0.00237 -3.14070 -3.12971 0.01039 2.07989 -0.02531 -2.11974 -1.07176 3.10622 1.01179 -0.00201 3.13778 3.14109 -0.00230 -3.13910 0.00102 -0.00041 3.14122 -3.14015 0.00149 0.00202 -3.14018 -3.14141 -0.00042 0.00232 3.14102 -3.13931 -0.00061 -0.00052 3.14135 -3.14150 0.00037 3.14027 -0.00085 -0.00160 3.14047 0.00058 -3.14054 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00014 0.00003 -0.00013 -0.00005 0.00004 0.00013 -0.00006 -0.00001 0.00011 -0.00001 0.00001 -0.00000 0.00001 0.00010 -0.00002 0.00002 -0.00008 0.00012 -0.00021 -0.00009 0.00011 -0.00011 -0.00000 -0.00014 -0.00019 0.00034 0.00009 0.00001 -0.00011 0.00002 -0.00002 0.00000 -0.00007 0.00021 -0.00014 -0.00001 0.00002 -0.00001 0.00012 -0.00012 -0.00000 -0.00009 -0.00005 0.00015 0.00004 -0.00001 -0.00003 0.00011 -0.00006 -0.00019 -0.00003 -0.00006 -0.00030 0.00065 -0.00043 -0.00038 -0.00015 -0.00011 -0.00015 -0.00012 -0.00043 -0.00040 0.00079 0.00093 0.00074 0.00089 -0.00080 -0.00057 -0.00123 -0.00076 -0.00053 -0.00119 -0.00059 -0.00061 -0.00074 -0.00075 0.00044 0.00059 -0.00002 -0.00000 -0.00000 0.00001 0.00031 0.00042 0.00029 0.00040 0.00038 0.00035 0.00037 0.00033 0.00027 0.00014 0.00016 0.00003 -0.00015 -0.00047 -0.00002 -0.00034 0.00003 -0.00029 0.00012 -0.00014 0.00003 -0.00013 -0.00005 0.00004 0.00013 -0.00006 -0.00001 0.00011 -0.00001 0.00001 -0.00000 0.00001 0.00010 -0.00002 0.00002 -0.00008 0.00012 -0.00021 -0.00009 0.00011 -0.00011 -0.00000 -0.00014 -0.00019 0.00034 0.00009 0.00001 -0.00011 0.00002 -0.00002 0.00000 -0.00007 0.00021 -0.00014 -0.00001 0.00002 -0.00001 0.00012 -0.00012 -0.00000 -0.00009 -0.00005 0.00015 0.00004 -0.00001 -0.00003 0.00011 -0.00006 -0.00019 -0.00003 -0.00006 -0.00030 0.00065 -0.00043 -0.00038 -0.00015 -0.00011 -0.00015 -0.00012 -0.00043 -0.00040 0.00079 0.00093 0.00074 0.00089 -0.00080 -0.00057 -0.00123 -0.00076 -0.00053 -0.00119 -0.00059 -0.00061 -0.00074 -0.00075 0.00044 0.00059 -0.00002 -0.00000 -0.00000 0.00001 0.00031 0.00042 0.00029 0.00040 0.00038 0.00035 0.00037 0.00033 0.00027 0.00014 0.00016 0.00003 -0.00015 -0.00047 -0.00002 -0.00034 0.00003 -0.00029 2.61708 2.67053 2.05321 2.72184 3.06544 2.69964 2.58256 2.67711 2.67346 2.58536 2.05277 2.05344 2.58278 2.05376 2.66997 2.04892 2.05862 2.47231 2.32960 2.33555 2.32836 2.16337 2.05835 2.06147 2.01266 2.11753 2.15296 2.11598 2.06701 2.10020 2.09323 2.06679 2.12317 2.07694 2.08415 2.12210 2.10419 2.08504 2.09396 2.08978 2.08021 2.11320 2.05801 2.12640 2.09878 2.08387 2.16936 2.02996 2.08224 1.93378 1.90005 1.92501 1.91303 1.88248 1.90938 -0.00088 3.13146 3.14157 -0.00927 -0.00209 -3.14076 3.13864 -0.00003 0.00316 -3.13977 -3.12897 0.01128 2.07909 -0.02588 -2.12097 -1.07251 3.10570 1.01061 -0.00260 3.13717 3.14035 -0.00305 -3.13866 0.00161 -0.00043 3.14122 -3.14015 0.00150 0.00232 -3.13976 -3.14112 -0.00002 0.00271 3.14137 -3.13894 -0.00028 -0.00025 3.14149 -3.14134 0.00040 3.14012 -0.00132 -0.00162 3.14013 0.00062 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000013 0.002508 0.000648 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.153512e-07 0.000000 1.384835 0.000000 2.387260 1.440401 0.000000 2.773643 2.499880 1.428566 0.000000 2.415578 2.882315 2.463236 1.416697 0.000000 1.413262 2.469986 2.793150 2.399595 1.368052 0.000000 1.086494 2.123261 3.378785 3.859665 3.381220 2.150558 0.000000 4.187694 3.774288 2.442541 1.414737 2.472202 3.705341 5.273980 0.000000 3.412054 3.968574 3.444133 2.167493 1.086285 2.146802 4.288289 2.704620 0.000000 2.165353 3.434046 3.879383 3.391563 2.130211 1.086629 2.459737 4.596912 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4.268102 6.427811 6.331700 4.648832 3.050442 1.232708 0.000000 2.742461 2.335936 3.680448 4.834225 5.017242 4.154789 2.384000 6.092606 6.077432 4.761533 6.376493 5.489925 6.992779 7.434047 6.066808 4.181938 1.236031 2.017462 0.000000 3.439907 2.352959 3.062821 4.409430 5.071867 4.675272 3.645817 5.374258 6.134407 5.543565 5.308491 4.215730 6.386561 6.277846 4.594561 3.003573 1.232161 1.992539 2.013915 0.000000 1.8712770 1.1649155 0.7220752 1 -428.013257392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.60D-14 1.59D-09 XBig12= 1.08D+02 6.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.60D-14 1.59D-09 XBig12= 1.41D+01 7.41D-01. 60 vectors produced by pass 2 Test12= 1.60D-14 1.59D-09 XBig12= 4.15D-01 1.19D-01. 60 vectors produced by pass 3 Test12= 1.60D-14 1.59D-09 XBig12= 4.71D-03 7.20D-03. 60 vectors produced by pass 4 Test12= 1.60D-14 1.59D-09 XBig12= 4.29D-05 7.42D-04. 60 vectors produced by pass 5 Test12= 1.60D-14 1.59D-09 XBig12= 3.16D-07 6.28D-05. 60 vectors produced by pass 6 Test12= 1.60D-14 1.59D-09 XBig12= 2.13D-09 4.91D-06. 31 vectors produced by pass 7 Test12= 1.60D-14 1.59D-09 XBig12= 1.38D-11 3.83D-07. 3 vectors produced by pass 8 Test12= 1.60D-14 1.59D-09 XBig12= 9.55D-14 3.16D-08. 2 vectors produced by pass 9 Test12= 1.60D-14 1.59D-09 XBig12= 5.82D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 456 with 63 vectors. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. 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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 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 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 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 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 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 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 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 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88471 0.23115 0.23423 0.17061 0.75479 0.52252 0.52554 0.43364 0.45996 0.27400 0.14368 0.39566 -0.09034 0.03315 0.14355 0.02319 0.00366 0.00345 0.00905 0.02641 0.01608 1.10469 0.88463 0.22243 0.25226 0.13745 0.77340 0.51609 0.57798 0.36297 0.50486 0.12472 0.20548 0.30287 0.06206 -0.33363 0.07387 -0.04595 0.00339 0.00745 0.01107 0.01781 0.01895 1.10453 0.88481 0.23306 0.22149 0.16856 0.76358 0.53387 0.51402 0.44026 0.42049 0.13874 0.17096 0.35063 0.67349 0.14448 0.49440 0.11289 0.00517 0.01234 0.01043 0.03628 0.03210 1.10438 0.88484 0.23354 0.23577 0.16866 0.75824 0.53168 0.53770 0.44168 0.38919 0.16776 0.18229 0.36567 -0.52794 0.00086 -0.14129 -0.09438 0.00426 0.01056 0.01063 0.02420 0.02215 1.10435 0.88474 0.24019 0.22371 0.17891 0.74978 0.53151 0.50915 0.45126 0.44518 0.15919 0.24189 0.39727 0.04900 -0.15404 0.12265 0.05249 0.00382 0.01121 0.00350 0.01944 0.01995 1.10443 0.88468 0.23797 0.23389 0.16505 0.75685 0.52654 0.52906 0.42288 0.43780 0.19570 0.20790 0.37183 0.14553 0.02884 0.10955 0.01986 0.00365 0.00866 0.00801 0.01635 0.02371 0.27405 0.48956 0.06311 -0.04130 0.01338 0.00506 0.00583 1.10445 0.88464 0.23945 0.23413 0.16264 0.75993 0.53710 0.52234 0.41794 0.43795 0.15874 0.23417 0.35646 -0.84032 -0.08531 0.02286 0.04765 0.00374 0.01131 0.00489 0.02256 0.01778 0.27267 0.49821 0.06261 -0.00899 0.00491 0.01345 0.00662 0.27339 0.50027 0.04682 -0.03774 0.00924 0.00911 0.00590 1.10436 0.88470 0.23165 0.23837 0.17349 0.75085 0.51707 0.53472 0.44284 0.46267 0.25916 0.15952 0.39068 0.44518 0.16794 -0.03817 0.00741 0.00377 0.00425 0.00952 0.02232 0.01613 1.10449 0.88467 0.23313 0.23309 0.16627 0.76121 0.51056 0.52999 0.42526 0.43575 0.13842 0.18226 0.34595 -0.22725 -0.05406 0.13255 0.02789 0.00460 0.01347 0.00758 0.02349 0.03925 0.27251 0.49637 0.04423 -0.04960 0.00513 0.01370 0.00555 0.27222 0.49693 0.03931 -0.03087 0.01391 0.00459 0.00617 0.27462 0.49923 0.04217 -0.05836 0.00709 0.01019 0.00518 1.09564 0.89551 0.25248 0.31188 0.20158 0.89113 0.57276 0.68164 0.47813 0.78746 0.20091 0.42974 0.41928 -0.11464 -0.10730 -0.10274 -0.04601 0.00368 0.00670 0.00443 0.00826 0.01259 1.13180 0.85526 0.16688 0.16310 0.16858 0.59208 0.36342 0.36700 0.37721 0.29419 0.23231 0.13786 0.25287 0.09804 0.01588 0.00354 0.02763 0.01312 0.00601 0.01321 0.02029 0.00997 0.25704 0.54084 0.32989 0.01238 0.00308 0.00331 0.00573 0.25917 0.54512 0.35481 -0.01575 0.00706 0.00205 0.00274 0.25731 0.53989 0.33038 0.01199 0.00338 0.00346 0.00528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B H H H -0.303115 0.215128 -1.466584 0.689530 -0.245164 -0.438738 0.190306 0.744897 0.150521 0.193025 -0.788426 0.081431 0.212116 0.197739 0.219873 0.116882 -0.310271 -0.152264 -0.155200 -0.151688 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 C C C C C C C C C N B -0.112809 0.215128 -1.466584 0.689530 -0.094642 -0.245712 0.957013 -0.590687 0.301304 0.116882 -0.769422 -1.00000 216.391 4.789 184.669 3.908 2.681 94.956 195.769 9.157 172.965 3.297 2.536 96.196 -0.0003 0.0004 0.0007 16.2379 24.7517 38.1773 119.6266 179.6601 234.7034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 119.1961 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