Gaussian 16 GINC-IRENE3411 ZOUBRITL MeIM + H+ ES64L-G16RevC.01 2-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 88.86319999999999 1 1 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,6.2/rA:14nC3HC3NN2NBHCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5993,1.6353,1.1505;2.5489,2.1384,2.1022;3.1564,.4334,.7905;2.0669,2.1531,.019;2.2476,1.3737,-1.013;2.8964,.3538,-.5431;3.915,-.6605,1.6077;3.1544,-.3893,-1.1832;1.3236,3.4065,-.1367;1.2298,3.6026,-1.2011;.3407,3.2908,.3164;1.8811,4.2033,.3499;4.107,-.5039,2.7614;4.2819,-1.6347,1.0521; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2-H+.log nprocshared=64 mem=30GB chk=MeQHBH2-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 MeIM + H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0777 1.3728 1.3534 1.3611 1.562 1.3059 1.4655 1.2969 1.0142 1.18 1.18 1.0864 1.0885 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 11 12 11 12 12 131.2407 122.7741 105.9852 103.3326 132.3058 124.3608 112.2063 127.9917 119.7798 104.6088 113.8671 127.7888 118.3424 119.8382 118.8764 121.2849 107.598 108.834 108.6133 110.4309 110.5113 110.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 14 13 14 6 6 10 11 12 10 11 12 3 8 -179.9264 0.4035 0.0366 -179.6335 179.9205 -1.8195 -0.0464 178.2137 -0.0178 179.4874 179.6867 -0.8082 -1.0269 178.7154 179.362 -0.8958 0.0348 -178.3854 168.4525 -71.8697 48.8019 -13.4035 106.2742 -133.0541 -0.0096 -179.5652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00675 0.01239 0.01646 0.02237 0.02367 0.02947 0.04883 0.05591 0.07695 0.07851 0.10075 0.15455 0.16001 0.16014 0.16039 0.16066 0.16169 0.21616 0.24936 0.26169 0.26237 0.26997 0.29902 0.34984 0.35101 0.35187 0.35887 0.36319 0.36982 0.45273 0.46443 0.49444 0.54597 0.60940 0.66193 -6.31388820e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03662 2.60282 2.55385 2.58290 2.93343 2.47447 2.76794 2.44584 1.91671 2.23942 2.24390 2.05308 2.05692 2.05513 2.28455 2.13992 1.85871 1.79058 2.30999 2.18259 1.95533 2.23803 2.08956 1.82473 1.99543 2.22285 2.06489 2.06525 2.06850 2.14943 1.87893 1.90156 1.89599 1.92676 1.92739 1.93198 -3.13960 -0.00438 -0.00110 3.13412 3.14033 -0.02681 0.00151 3.11755 0.00042 3.13525 -3.13543 -0.00060 0.01137 -3.13051 -3.13781 0.00349 -0.00122 -3.11970 2.93175 -1.26169 0.84438 -0.23711 1.85263 -2.32448 0.00046 -3.13502 -0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00000 0.00001 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00006 -0.00022 0.00023 0.00001 0.00001 0.00009 -0.00000 -0.00006 -0.00018 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 0.00018 -0.00026 0.00008 -0.00008 0.00010 -0.00002 0.00009 -0.00013 0.00004 0.00009 -0.00010 0.00010 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00012 -0.00064 0.00000 -0.00051 0.00009 0.00005 -0.00002 -0.00006 0.00002 0.00019 0.00049 0.00066 0.00067 0.00113 0.00006 0.00051 0.00003 0.00007 -0.00033 -0.00033 -0.00035 -0.00037 -0.00037 -0.00039 -0.00003 -0.00019 0.00001 0.00010 -0.00004 0.00018 -0.00028 -0.00005 0.00000 -0.00003 -0.00000 0.00011 0.00024 0.00001 -0.00000 -0.00000 0.00002 -0.00008 0.00006 -0.00020 0.00012 0.00008 0.00009 -0.00008 -0.00001 -0.00011 0.00015 -0.00003 -0.00013 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00009 0.00005 0.00007 -0.00011 0.00000 -0.00010 0.00002 0.00001 -0.00007 -0.00001 -0.00009 0.00035 -0.00013 0.00037 -0.00010 0.00010 -0.00001 -0.00018 -0.00016 -0.00017 -0.00005 -0.00003 -0.00004 -0.00006 0.00000 -0.00000 0.00004 0.00003 -0.00004 -0.00006 -0.00003 0.00001 0.00006 -0.00001 0.00004 0.00006 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00014 0.00015 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00004 -0.00008 0.00007 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00005 -0.00055 0.00006 -0.00044 -0.00002 0.00006 -0.00012 -0.00004 0.00002 0.00012 0.00047 0.00057 0.00102 0.00100 0.00043 0.00040 0.00013 0.00006 -0.00051 -0.00049 -0.00051 -0.00042 -0.00040 -0.00042 -0.00010 -0.00018 2.03662 2.60285 2.55387 2.58286 2.93337 2.47443 2.76796 2.44590 1.91670 2.23947 2.24396 2.05308 2.05692 2.05513 2.28456 2.13991 1.85871 1.79057 2.30985 2.18275 1.95534 2.23805 2.08953 1.82471 1.99545 2.22287 2.06485 2.06517 2.06857 2.14944 1.87894 1.90158 1.89599 1.92676 1.92738 1.93196 -3.13966 -0.00493 -0.00105 3.13368 3.14030 -0.02675 0.00139 3.11751 0.00044 3.13537 -3.13495 -0.00003 0.01240 -3.12951 -3.13738 0.00390 -0.00108 -3.11964 2.93124 -1.26218 0.84387 -0.23753 1.85223 -2.32491 0.00037 -3.13521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.001578 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.915738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0777 1.3774 1.3514 1.3668 1.5523 1.3094 1.4647 1.2943 1.0143 1.1851 1.1874 1.0864 1.0885 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 11 12 11 12 12 130.8951 122.6086 106.4961 102.5929 132.3528 125.0533 112.0319 128.2295 119.7229 104.5495 114.3295 127.3602 118.3092 118.3301 118.5165 123.1534 107.6547 108.9515 108.6324 110.3951 110.431 110.6943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 13 14 6 6 10 11 12 10 11 12 3 -179.886 -0.2507 -0.0632 179.5721 179.9275 -1.5363 0.0865 178.6227 0.0241 179.6366 -179.6467 -0.0342 0.6516 -179.3652 -179.7832 0.2001 -0.0698 -178.7457 167.977 -72.2897 48.3794 -13.5855 106.1478 -133.1831 0.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,6.2/rA:14nC3HC3NN2NBHCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5993,1.6353,1.1505;2.5489,2.1384,2.1022;3.1564,.4334,.7906;2.0669,2.1531,.019;2.2476,1.3737,-1.013;2.8964,.3538,-.5431;3.915,-.6605,1.6076;3.1544,-.3893,-1.1833;1.3236,3.4065,-.1367;1.2298,3.6026,-1.2011;.3407,3.2908,.3164;1.8811,4.2033,.3499;4.107,-.5039,2.7613;4.2819,-1.6347,1.0521; 0.000000 1.077686 0.000000 1.372778 2.235279 0.000000 1.353416 2.138284 2.177054 0.000000 2.207473 3.221853 2.227756 1.305860 0.000000 2.144476 3.209854 1.361071 2.059493 1.296900 0.000000 2.685279 3.153463 1.561958 3.722277 3.712947 2.586888 0.000000 3.139023 4.189271 2.138380 3.015258 1.989798 1.014164 2.905375 0.000000 2.534021 2.849959 3.613599 1.465510 2.398746 3.457994 5.128178 4.342220 0.000000 3.357982 3.846604 4.209831 2.071418 2.457555 3.710202 5.768341 4.431687 1.086423 0.000000 2.921904 3.064868 4.039486 2.088627 3.013111 3.987000 5.482283 4.869157 1.088454 1.786233 0.000000 2.784131 2.789367 4.004121 2.085082 3.162101 4.080105 5.419892 5.006397 1.087438 1.786269 1.790662 0.000000 3.073133 3.137436 2.380377 4.329174 4.607436 3.622217 1.180000 4.059610 5.606852 6.390853 5.878959 5.738237 0.000000 3.678849 4.282776 2.369023 4.507873 4.177747 2.901451 1.180000 2.796277 5.964762 6.467019 6.350960 6.351362 2.056922 0.000000 7.5925727 2.0956451 1.6598853 -10.41866 -6.95503 -1.37732 -1.17980 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1.68680 1.69285 1.73487 1.75257 1.76266 1.83215 1.83782 1.85762 1.89052 1.91821 1.95360 1.98425 2.03211 2.04511 2.06321 2.10299 2.10753 2.11068 2.13317 2.22257 2.26956 2.27934 2.28836 2.34413 2.44013 2.45258 2.52285 2.52452 2.55848 2.56560 2.62504 2.63253 2.63896 2.65683 2.68903 2.69621 2.70594 2.77484 2.79023 2.82879 2.84945 2.88132 2.95219 2.95683 2.97396 2.99538 3.10257 3.15468 3.27836 3.43575 3.54939 3.62615 3.66455 3.68515 3.76655 3.85189 3.90228 3.98633 4.04133 4.11328 4.22399 4.79867 4.91212 4.99341 5.63747 14.65364 23.76788 23.97032 24.15150 35.41063 35.54956 35.63300 21 22 23 24 25 26 27 28 29 30 O|O|O|O|O|V|V|V|V|V -0.56746 -0.54054 -0.51767 -0.51382 -0.48237 -0.10448 -0.06513 -0.00994 0.00366 0.01170 -0.00095 -0.01626 -0.00047 0.00548 -0.00019 -0.00014 0.00003 -0.01458 -0.00340 -0.00004 -0.00148 -0.02645 -0.00075 0.00841 -0.00030 -0.00022 0.00005 -0.02460 -0.00561 -0.00001 -0.03865 0.01009 0.07355 -0.01777 0.12913 -0.06731 0.12541 0.00017 -0.00345 0.04389 0.04705 -0.03594 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0.00514 -0.01753 0.01464 -0.07275 0.00115 0.00703 -0.00365 0.02641 0.00042 -0.00125 0.00019 -0.02479 0.02309 -0.10733 0.00307 0.01405 0.00189 0.06307 -0.01279 -0.00644 -0.02408 0.00368 0.00859 -0.03598 0.00222 0.02039 0.04985 0.08176 -0.14359 -0.24805 0.01859 -0.00293 0.00667 -0.03647 0.00024 0.01703 0.07351 0.08064 -1.06032 -1.34754 -1.03148 0.00026 -0.00067 -0.00009 -0.00037 0.00084 0.00151 -0.00022 -0.00676 -0.00454 -0.00306 0.00401 -0.00130 0.00449 0.00083 -0.00079 -0.00116 0.00124 -0.00234 -0.00685 -0.00129 -0.00105 0.00110 0.00551 -0.00022 -0.00025 0.00071 0.00022 -0.00405 -0.00369 -0.00404 -0.09055 0.04772 0.00416 0.14343 0.00095 -0.00001 -0.00006 0.00421 0.00711 0.00025 -0.14387 0.07149 0.00684 0.23192 0.00158 0.00019 -0.00013 0.00228 0.02333 -0.00008 -0.05004 0.03257 -0.00037 0.06388 0.00071 0.00015 -0.00256 -0.01751 0.09432 0.00242 -0.02267 0.01406 0.00244 -0.04433 0.00172 0.00621 0.00174 0.09103 1.24828 0.02095 0.00033 0.00293 -0.00064 -0.00482 0.00278 -0.01336 -0.00635 0.00036 -0.00038 -0.00968 0.00406 -0.00729 -0.00041 0.00166 0.00156 -0.00723 -0.00343 -0.00158 0.00096 -0.00537 0.01127 -0.00466 -0.00040 -0.01745 -0.00074 0.00297 0.00140 -0.00215 0.00097 0.00201 -0.02984 0.10204 -0.00127 -0.13304 -0.00114 0.00011 -0.00011 0.00759 -0.01364 0.00022 -0.04225 0.16103 -0.00139 -0.21455 -0.00206 -0.00017 0.00061 0.02775 -0.04042 -0.00267 -0.01473 0.07102 -0.00013 -0.06789 -0.00010 0.00078 -0.00274 -0.10773 -0.01501 0.01619 0.01362 -0.00863 -0.00674 0.02330 0.00200 0.01120 -0.02747 1.23891 -1.48722 0.05536 -0.00093 -0.00225 -0.00050 0.00751 0.00276 -0.01345 -0.00665 -0.00055 0.00070 -0.00926 -0.00080 0.00820 -0.00050 -0.01482 0.00136 -0.00728 -0.00357 0.00250 -0.00345 -0.00502 -0.00606 0.00963 0.00027 -0.00228 -0.00062 0.00304 0.00150 0.00370 -0.00458 0.00213 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88454 0.18432 0.22555 0.22514 0.76904 0.46056 0.51614 0.50464 0.48790 0.24864 0.18441 0.16082 0.10446 -0.00944 0.02124 0.07396 0.01674 0.01458 0.02333 0.01097 0.00802 0.26435 0.46874 -0.01899 -0.07764 0.00494 0.00657 0.01457 1.10450 0.88465 0.19710 0.23491 0.19786 0.76545 0.49270 0.54312 0.47237 0.48163 0.29769 0.19311 0.10414 0.22065 -0.03817 -0.17556 -0.07231 0.02828 0.01428 0.01299 0.00784 0.00961 1.09541 0.89598 0.27263 0.26381 0.24978 0.87621 0.62458 0.60892 0.57995 0.60023 0.45887 0.34157 0.26484 -0.23308 -0.03895 -0.04191 -0.08188 0.01191 0.01087 0.01669 0.00780 0.00705 1.09594 0.89539 0.22722 0.21329 0.29250 0.94229 0.53240 0.51161 0.65392 0.81431 0.31538 0.16038 0.25251 -0.09813 0.00815 0.03647 0.05608 0.01209 0.01061 0.01874 0.01001 0.01021 1.09536 0.89588 0.26785 0.25940 0.26748 0.87098 0.61855 0.60123 0.61337 0.61556 0.42481 0.31451 0.30604 -0.22400 0.01625 0.12594 0.01650 0.00937 0.00827 0.01490 0.00794 0.00684 1.13291 0.85402 0.06178 0.16996 0.21731 0.68595 0.14048 0.35237 0.43608 0.48145 0.03268 0.11754 0.23118 0.08619 0.00033 0.02308 0.00781 0.01116 0.00689 0.01751 0.00792 0.00857 0.25944 0.37094 -0.11864 -0.02416 0.00919 0.01576 0.01258 1.10436 0.88490 0.21799 0.18049 0.23963 0.74370 0.52773 0.45438 0.56583 0.51316 0.27959 0.14897 0.34703 0.14692 0.00341 0.00513 -0.00666 0.01271 0.00641 0.00572 0.01275 0.01723 0.26777 0.46424 0.01114 0.00414 0.00447 0.00382 0.01410 0.26842 0.46490 0.00171 -0.01042 0.01261 0.00318 0.00650 0.26858 0.46801 0.02053 -0.00324 0.00635 0.00946 0.00662 0.26131 0.55437 0.12916 -0.00541 0.00109 0.00214 0.01150 0.26133 0.55362 0.14009 0.00858 0.00201 0.00846 0.00416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H H H -0.220056 0.337471 0.023174 0.208704 0.028640 -0.133024 -0.083147 0.474892 -0.411369 0.230319 0.253101 0.223691 0.045852 0.021752 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.567337 -0.540233 -0.517601 -0.514564 -0.482329 -0.105684 -0.065249 -0.009937 0.003616 0.011773 1.655406 1.504972 1.643360 0.943668 1.359878 1.293262 1.825001 0.199602 0.234239 0.547464 3.061566009281D+02 12.0278 6.8815 1.5902 13.9481 -5.1168 -14.0383 -33.4815 9.5043 3.8284 4.9007 12.4287 3.5073 -15.9360 9.5043 3.8284 4.9007 -204.8200 -61.2566 -30.1005 -64.9236 -35.0500 -2.5461 -85.0678 -42.6670 -5.4904 13.7295 -1495.9068 -559.1947 -272.6202 -232.1452 -129.9402 -117.3240 31.1470 -141.4444 39.1738 -385.4234 -299.8432 -165.7600 44.5018 -31.6763 -68.9960 0 -307.3689334 4.383E-9 2.945E-5 9.2404689,2.607558,-11.8480269,7.0662349,2.8462961,3.6435404 C01 [X(C3H7B1N3)] -0.0837455 0.2158652 0.1688767 0.000026917 0.000034962 -0.000023624 0.000031005 0.000029946 -0.000014255 0.000034587 -0.000088509 0.000039680 -0.000017229 -0.000031374 -0.000025028 -0.000028304 0.000025737 0.000018716 -0.000030012 -0.000014516 0.000020475 0.000011053 0.000080685 -0.000017396 -0.000047963 -0.000026621 0.000015718 -0.000010385 -0.000006202 -0.000007569 -0.000028837 -0.000017011 -0.000007382 0.000000312 0.000006818 0.000013891 0.000002631 -0.000000882 -0.000028990 0.000041523 0.000028211 0.000012017 0.000014704 -0.000021242 0.000003747 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,6.2/rA:14nC3HC3NN2NBHCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5951,1.6267,1.1491;2.5472,2.129,2.1014;3.1547,.4194,.7936;2.063,2.1496,.0223;2.2408,1.3683,-1.0134;2.8873,.3496,-.545;3.9201,-.6585,1.6072;3.1421,-.3943,-1.1856;1.3289,3.4074,-.1344;1.2412,3.6073,-1.1987;.3428,3.2993,.3138;1.8891,4.2001,.3559;4.0825,-.4776,2.7671;4.3143,-1.6238,1.0391; Gaussian 16 GINC-IRENE3411 ZOUBRITL MeIM + 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 88.86319999999999 AuxInfo=1/0/N:9,1,3,7,6,5,4/CRV:2.3,3.3,6.2/rA:14nC3HC3NN2NBHCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5951,1.6267,1.1491;2.5472,2.129,2.1014;3.1547,.4194,.7936;2.063,2.1496,.0223;2.2408,1.3683,-1.0134;2.8873,.3496,-.545;3.9201,-.6585,1.6072;3.1421,-.3943,-1.1856;1.3289,3.4074,-.1344;1.2411,3.6073,-1.1987;.3428,3.2993,.3138;1.8891,4.2001,.3559;4.0825,-.4776,2.7671;4.3143,-1.6238,1.0391; MeIM + 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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0777 1.3774 1.3514 1.3668 1.5523 1.3094 1.4647 1.2943 1.0143 1.1851 1.1874 1.0864 1.0885 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 10 11 12 11 12 12 130.8951 122.6086 106.4961 102.5929 132.3528 125.0533 112.0319 128.2295 119.7229 104.5495 114.3295 127.3602 118.3092 118.3301 118.5165 123.1534 107.6547 108.9515 108.6324 110.3951 110.431 110.6943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 13 14 6 6 10 11 12 10 11 12 3 8 -179.886 -0.2507 -0.0632 179.5721 179.9275 -1.5363 0.0865 178.6227 0.0241 179.6366 -179.6467 -0.0342 0.6516 -179.3652 -179.7832 0.2001 -0.0698 -178.7457 167.977 -72.2897 48.3794 -13.5855 106.1478 -133.1831 0.0265 -179.6236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00296 0.00817 0.01134 0.01586 0.02090 0.04751 0.05186 0.05640 0.05973 0.06053 0.07666 0.08802 0.10866 0.12704 0.13236 0.13510 0.15715 0.18369 0.20162 0.23553 0.25021 0.25454 0.27323 0.28292 0.33764 0.35204 0.35764 0.36053 0.38055 0.40008 0.42384 0.46415 0.49534 0.50039 0.60806 Angle between quadratic step and forces= 80.10 degrees. 1 2 0.00098630 0.00000079 0.00000072 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03662 2.60282 2.55385 2.58290 2.93343 2.47447 2.76794 2.44584 1.91671 2.23942 2.24390 2.05308 2.05692 2.05513 2.28455 2.13992 1.85871 1.79058 2.30999 2.18259 1.95533 2.23803 2.08956 1.82473 1.99543 2.22285 2.06489 2.06525 2.06850 2.14943 1.87893 1.90156 1.89599 1.92676 1.92739 1.93198 -3.13960 -0.00438 -0.00110 3.13412 3.14033 -0.02681 0.00151 3.11755 0.00042 3.13525 -3.13543 -0.00060 0.01137 -3.13051 -3.13781 0.00349 -0.00122 -3.11970 2.93175 -1.26169 0.84438 -0.23711 1.85263 -2.32448 0.00046 -3.13502 -0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00000 0.00001 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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1.85038 -2.32679 0.00045 -3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.003332 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.158431e-08 0.000000 1.077731 0.000000 1.377352 2.236566 0.000000 1.351437 2.134872 2.186452 0.000000 2.206499 3.220933 2.236288 1.309432 0.000000 2.141533 3.207058 1.366813 2.059441 1.294284 0.000000 2.680961 3.146316 1.552305 3.721101 3.714270 2.591329 0.000000 3.135989 4.186335 2.139965 3.015815 1.987218 1.014279 2.911155 0.000000 2.534108 2.849112 3.622582 1.464733 2.400404 3.456478 5.126334 4.341186 0.000000 3.356830 3.844712 4.218290 2.071486 2.459009 3.708084 5.766051 4.430258 1.086444 0.000000 2.927179 3.069924 4.053538 2.089446 3.015368 3.989059 5.489491 4.871067 1.088473 1.785879 0.000000 2.783912 2.787367 4.010891 2.084714 3.165056 4.078527 5.412667 5.005513 1.087527 1.785491 1.790005 0.000000 3.042712 3.097516 2.357951 4.302865 4.592518 3.616969 1.185053 4.063831 5.576212 6.362948 5.853976 5.701370 0.000000 3.678783 4.281916 2.362116 4.510132 4.179140 2.905191 1.187422 2.799094 5.966827 6.466607 6.366802 6.345599 2.086485 0.000000 7.5755315 2.0964704 1.6594935 1 -307.368933447 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=499273733. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.89D-15 2.22D-09 XBig12= 3.00D+01 2.44D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.89D-15 2.22D-09 XBig12= 4.68D+00 4.88D-01. 42 vectors produced by pass 2 Test12= 9.89D-15 2.22D-09 XBig12= 7.53D-02 3.84D-02. 42 vectors produced by pass 3 Test12= 9.89D-15 2.22D-09 XBig12= 5.16D-04 4.16D-03. 42 vectors produced by pass 4 Test12= 9.89D-15 2.22D-09 XBig12= 3.58D-06 2.94D-04. 42 vectors produced by pass 5 Test12= 9.89D-15 2.22D-09 XBig12= 2.10D-08 1.95D-05. 36 vectors produced by pass 6 Test12= 9.89D-15 2.22D-09 XBig12= 1.13D-10 9.93D-07. 10 vectors produced by pass 7 Test12= 9.89D-15 2.22D-09 XBig12= 5.84D-13 7.95D-08. 3 vectors produced by pass 8 Test12= 9.89D-15 2.22D-09 XBig12= 3.08D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 45 vectors. Isotropic polarizability for W= 0.000000 70.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.567337 -0.540233 -0.517601 -0.514564 -0.482329 -0.105684 -0.065249 -0.009937 0.003616 0.011773 1.655405 1.504973 1.643360 0.943668 1.359878 1.293262 1.825002 0.199602 0.234239 0.547465 3.061566007468D+02 PT8639.700S Tue Mar 2 13:38:54 2021 -10.41877 -6.95531 -1.37692 -1.17978 -1.05791 -0.97161 -0.88462 -0.83572 -0.78747 -0.72447 -0.70429 -0.67870 -0.65232 -0.62222 -0.59571 -0.56734 -0.54023 -0.51760 -0.51456 -0.48233 -0.10568 -0.06525 -0.00994 0.00362 0.01177 0.01595 0.03080 0.03743 0.03809 0.04130 0.05714 0.06008 0.07197 0.07721 0.08965 0.08978 0.10175 0.10330 0.10805 0.11182 0.11767 0.12679 0.12904 0.13476 0.14178 0.15105 0.16800 0.17336 0.17676 0.18215 0.18463 0.18633 0.19709 0.21295 0.22388 0.22744 0.23401 0.23635 0.23958 0.25351 0.25650 0.26974 0.28269 0.29157 0.32198 0.32572 0.35190 0.36967 0.37868 0.38595 0.40771 0.41342 0.42704 0.44285 0.49254 0.50498 0.51773 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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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88454 0.18432 0.22555 0.22514 0.76904 0.46056 0.51614 0.50464 0.48790 0.24864 0.18441 0.16082 0.10446 -0.00944 0.02124 0.07396 0.01674 0.01458 0.02333 0.01097 0.00802 0.26435 0.46874 -0.01899 -0.07764 0.00494 0.00657 0.01457 1.10450 0.88465 0.19710 0.23491 0.19786 0.76545 0.49270 0.54312 0.47237 0.48163 0.29769 0.19311 0.10414 0.22065 -0.03817 -0.17556 -0.07231 0.02828 0.01428 0.01299 0.00784 0.00961 1.09541 0.89598 0.27263 0.26381 0.24978 0.87621 0.62458 0.60892 0.57995 0.60023 0.45887 0.34157 0.26484 -0.23308 -0.03895 -0.04191 -0.08188 0.01191 0.01087 0.01669 0.00780 0.00705 1.09594 0.89539 0.22722 0.21329 0.29250 0.94229 0.53240 0.51161 0.65392 0.81431 0.31538 0.16038 0.25251 -0.09813 0.00815 0.03647 0.05608 0.01209 0.01061 0.01874 0.01001 0.01021 1.09536 0.89588 0.26785 0.25940 0.26748 0.87098 0.61855 0.60123 0.61337 0.61556 0.42481 0.31451 0.30604 -0.22400 0.01625 0.12594 0.01650 0.00937 0.00827 0.01490 0.00794 0.00684 1.13291 0.85402 0.06178 0.16996 0.21731 0.68595 0.14048 0.35237 0.43608 0.48145 0.03268 0.11754 0.23118 0.08619 0.00033 0.02308 0.00781 0.01116 0.00689 0.01751 0.00792 0.00857 0.25944 0.37094 -0.11864 -0.02416 0.00919 0.01576 0.01258 1.10436 0.88490 0.21799 0.18049 0.23963 0.74370 0.52773 0.45438 0.56583 0.51316 0.27959 0.14897 0.34703 0.14692 0.00341 0.00513 -0.00666 0.01271 0.00641 0.00572 0.01275 0.01723 0.26777 0.46424 0.01114 0.00414 0.00447 0.00382 0.01410 0.26842 0.46490 0.00171 -0.01042 0.01261 0.00318 0.00650 0.26858 0.46801 0.02053 -0.00324 0.00635 0.00946 0.00662 0.26131 0.55437 0.12916 -0.00541 0.00109 0.00214 0.01150 0.26133 0.55362 0.14009 0.00858 0.00201 0.00846 0.00416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H H H -0.220056 0.337471 0.023174 0.208704 0.028641 -0.133024 -0.083147 0.474892 -0.411370 0.230320 0.253101 0.223691 0.045852 0.021752 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 C C N N N B C 0.117415 0.023174 0.208704 0.028641 0.341868 -0.015543 0.295741 1.00000 56.521 -21.607 80.606 9.398 -4.286 73.657 55.527 -15.747 74.494 7.019 0.035 76.299 -76.2461 -52.0149 -2.1972 -0.0007 -0.0006 0.0002 125.8132 167.0959 238.4197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 125.4899 163.0694 237.6477 254.5617 297.5085 411.0647 607.3108 662.5722 705.5117 749.1021 775.3051 848.0401 912.6914 987.1861 1075.6721 1086.9171 1106.1744 1155.0375 1187.8270 1240.6695 1298.3511 1377.3355 1397.5085 1448.8780 1472.6251 1493.6564 1511.3238 1527.8506 1644.7228 2627.6290 2734.3141 3097.9775 3197.4823 3215.9875 3300.6149 3619.5461 1.9085 1.2501 2.0417 1.2569 3.6321 2.7434 4.4824 3.3774 8.8242 4.4046 1.1764 1.4080 1.3140 1.4575 4.6881 2.7718 1.9067 1.3429 1.3282 1.4596 2.2481 6.3887 4.6505 2.3528 1.4568 1.0841 1.1960 2.2929 3.2759 1.0534 1.1329 1.0319 1.1077 1.1084 1.1047 1.0856 0.0177 0.0196 0.0679 0.0480 0.1894 0.2731 0.9740 0.8736 2.5878 1.4563 0.4166 0.5966 0.6449 0.8369 3.1960 1.9293 1.3746 1.0555 1.1041 1.3237 2.2328 7.1407 5.3512 2.9100 1.8613 1.4250 1.6095 3.1536 5.2212 4.2853 4.9906 5.8352 6.6722 6.7543 7.0907 8.3797 0.3274 0.1671 0.4782 0.2389 6.8039 6.0312 4.5097 12.4188 0.1723 45.6008 100.0305 12.4428 40.9555 35.1547 0.1471 11.4062 18.4282 0.4729 19.2896 114.0737 91.2039 2.7716 18.4824 1.9974 11.1847 21.8624 21.5516 17.9170 20.5205 89.3947 70.9546 1.4206 0.1854 0.7737 26.2546 236.3565 0.14 0.08 -0.03 0.19 0.10 -0.04 0.08 0.05 -0.02 0.07 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 -0.07 0.03 -0.03 -0.02 0.01 -0.12 -0.07 0.03 0.12 0.13 0.05 -0.22 -0.36 -0.25 -0.40 -0.06 0.34 0.03 0.01 -0.01 -0.49 -0.26 0.10 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.00 0.01 -0.05 -0.03 0.02 0.08 0.04 -0.03 -0.08 -0.04 0.02 0.04 0.02 -0.02 0.51 0.28 -0.01 -0.16 -0.13 -0.49 -0.22 -0.08 0.43 0.03 -0.00 -0.01 0.29 0.15 -0.08 -0.05 0.04 0.07 -0.09 0.07 0.05 0.01 0.05 0.09 -0.04 0.01 0.04 0.02 -0.00 0.06 0.02 0.03 0.09 0.05 -0.12 -0.15 0.08 0.04 0.09 -0.01 0.01 -0.14 0.08 -0.13 -0.18 -0.05 0.09 -0.21 -0.03 0.05 -0.20 0.54 -0.26 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