Gaussian 16 GINC-IRENE4165 PENASFRA cf3_metriazole_hydride AS64L-G16RevC.02 7-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,nbo) optcyc=300 scfcyc=300 226.87501919999994 -1 1 AuxInfo=1/0/N:1,2,4,13,14,8,18,19,20,15,16,17,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nCC3HC3NN2N2B4HHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s1;s1;s1;s8;s8;s8;s14;s14;s14;s13;s13;s13;/rC:1.5822,.0223,-.0266;-.3126,-1.4394,.7808;.293,-2.0231,1.4522;-1.6586,-1.5015,.4956;.2007,-.4433,.0194;-.7035,.1317,-.7238;-1.8017,-.5154,-.4236;-2.8746,-2.4141,1.0135;2.2319,-.8206,-.2554;1.6528,.7754,-.807;1.8445,.4534,.9382;-3.8832,-2.1169,.4193;-2.5286,-3.966,.6977;-3.1042,-2.1174,2.5913;-2.0225,-2.3884,3.3823;-3.3737,-.7953,2.8174;-4.134,-2.7952,3.1457;-3.4841,-4.8437,1.0767;-2.3484,-4.1776,-.6411;-1.3726,-4.4155,1.2755; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_metriazole_hydride.log nprocshared=128 mem=30GB chk=cf3_metriazole_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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cf3_metriazole_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 4 4 5 6 8 8 8 13 13 13 14 14 14 5 9 10 11 3 4 5 7 8 6 7 12 13 14 18 19 20 15 16 17 1.4587 1.0885 1.0867 1.0888 1.0762 1.3773 1.3548 1.3556 1.6061 1.304 1.3095 1.2078 1.6211 1.6217 1.3517 1.3673 1.3683 1.3672 1.3681 1.3518 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 A35 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 8 8 8 18 18 19 8 8 8 15 15 16 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 10 11 11 4 5 5 7 8 8 2 6 6 7 6 12 13 14 13 14 14 18 19 20 19 20 20 15 16 17 16 17 17 108.951 107.7781 109.0637 110.3002 110.4263 110.2608 130.8965 122.424 106.6792 102.1641 134.3254 123.5097 127.6803 119.8665 112.4488 103.4672 115.2407 109.5006 108.6355 108.4802 108.5372 108.3843 113.2583 114.5871 111.5321 114.3642 105.502 105.3965 104.5567 114.4958 111.4365 114.5303 104.5806 105.4324 105.463 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 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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 12 13 14 12 13 14 7 7 4 18 19 20 18 19 20 18 19 20 15 16 17 15 16 17 15 16 17 55.5352 -125.2863 175.2258 -5.5956 -65.067 114.1115 -179.7651 0.5482 0.0175 -179.6691 -0.9579 179.8129 179.2367 0.0075 -0.039 179.6922 -177.4568 -59.0746 64.4357 2.9106 121.2927 -115.1969 -179.3264 -0.0298 0.0435 -179.4588 -59.6896 58.6889 -60.4697 59.2995 177.678 59.9409 179.7101 -61.9114 -60.0224 58.4087 178.0146 -178.8366 -60.4056 59.2004 60.666 179.097 -61.2971 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 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00272 0.00300 0.00905 0.01501 0.01653 0.02352 0.02570 0.03945 0.04084 0.04776 0.05365 0.07231 0.07391 0.07462 0.07723 0.07803 0.07878 0.13967 0.15409 0.16015 0.16044 0.16293 0.18275 0.19337 0.21943 0.22569 0.23779 0.24086 0.24315 0.24833 0.24999 0.25004 0.25035 0.25177 0.25837 0.31309 0.34871 0.34975 0.35159 0.36110 0.36786 0.40382 0.48752 0.48826 0.50289 0.51087 0.51469 0.52059 0.52573 0.54939 0.58843 0.61941 0.63338 -2.04286544e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A35 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 2.73231 2.06188 2.05724 2.06296 2.03615 2.60593 2.55008 2.59085 3.03228 2.52684 2.45615 2.28634 3.07316 3.07365 2.58169 2.58390 2.59759 2.59868 2.58472 2.58041 1.92364 1.87777 1.92855 1.91106 1.91218 1.91028 2.29964 2.13523 1.84831 1.85033 2.26332 2.16952 2.25175 2.10653 1.92467 1.87682 1.92464 1.94708 1.92324 1.91767 1.86941 1.86549 1.94000 2.00886 1.96165 2.01267 1.82397 1.81806 1.81743 2.01438 1.96163 2.00771 1.81695 1.81802 1.82384 0.97913 -2.18870 3.06181 -0.10602 -1.13683 1.97852 3.13994 0.00267 0.00060 -3.13667 -0.02163 -3.13917 3.11797 0.00043 -0.00147 3.13610 3.07432 -1.13472 1.00867 -0.06224 2.01190 -2.12789 -3.12121 -0.00136 0.00174 -3.13778 -1.05242 1.02708 -1.01676 1.06860 -3.13509 1.01516 3.10053 -1.10316 -1.06009 1.02002 3.10436 3.10771 -1.09537 0.98897 1.07338 -3.12969 -1.04535 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00008 -0.00002 -0.00007 -0.00002 -0.00007 0.00010 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00005 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00015 -0.00002 -0.00001 -0.00002 -0.00001 0.00013 -0.00000 -0.00005 0.00017 -0.00012 0.00016 0.00001 0.00006 -0.00008 -0.00008 0.00000 -0.00004 -0.00004 0.00000 -0.00010 -0.00008 -0.00003 -0.00009 0.00008 0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00003 0.00021 -0.00018 -0.00011 0.00002 0.00009 -0.00005 0.00002 -0.00022 -0.00013 0.00003 0.00015 0.00006 0.00012 0.00003 -0.00004 -0.00005 0.00002 0.00006 -0.00001 0.00003 -0.00011 -0.00002 -0.00001 0.00007 0.00006 0.00014 -0.00002 0.00018 0.00001 0.00018 0.00002 -0.00011 0.00008 -0.00017 0.00001 -0.00006 0.00009 -0.00001 0.00014 0.00015 -0.00002 -0.00011 -0.00015 -0.00006 0.00010 0.00007 0.00015 0.00008 -0.00005 -0.00006 0.00025 0.00027 0.00019 0.00000 0.00002 -0.00006 0.00022 0.00024 0.00016 0.00006 -0.00001 -0.00004 0.00028 0.00020 0.00017 0.00000 -0.00008 -0.00010 -0.00010 -0.00000 -0.00000 0.00000 -0.00004 -0.00021 -0.00006 -0.00010 -0.00019 -0.00005 0.00007 -0.00004 -0.00001 -0.00006 0.00008 0.00006 0.00003 0.00006 0.00010 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00009 -0.00004 0.00009 -0.00010 0.00000 -0.00003 -0.00005 0.00008 -0.00011 -0.00002 -0.00001 0.00002 -0.00007 0.00012 0.00008 -0.00014 0.00005 0.00015 -0.00013 -0.00004 -0.00014 0.00011 0.00008 0.00010 0.00004 0.00001 -0.00021 -0.00005 0.00025 0.00037 0.00025 0.00037 0.00023 0.00035 0.00010 0.00021 0.00035 0.00046 -0.00023 -0.00034 -0.00045 -0.00056 -0.00003 -0.00013 -0.00011 0.00005 -0.00015 0.00001 0.00017 -0.00003 0.00045 0.00055 -0.00031 -0.00015 -0.00005 0.00011 -0.00007 0.00003 0.00019 0.00002 0.00012 0.00028 -0.00005 0.00010 0.00014 -0.00005 0.00011 0.00014 -0.00016 -0.00001 0.00003 0.00005 -0.00002 -0.00001 -0.00002 -0.00005 -0.00008 -0.00007 -0.00015 -0.00001 -0.00017 0.00023 -0.00002 0.00006 -0.00014 0.00000 0.00006 -0.00002 0.00002 0.00010 -0.00012 -0.00008 -0.00003 -0.00011 0.00008 0.00008 0.00006 -0.00004 0.00011 -0.00008 0.00006 0.00011 -0.00018 -0.00014 -0.00003 0.00017 -0.00016 0.00000 -0.00023 -0.00011 -0.00004 0.00027 0.00013 -0.00002 0.00008 0.00010 -0.00018 -0.00002 -0.00008 0.00010 0.00012 -0.00002 0.00002 0.00000 -0.00014 0.00001 0.00040 0.00035 0.00043 0.00039 0.00042 0.00037 -0.00001 0.00028 0.00018 0.00047 -0.00029 -0.00025 -0.00046 -0.00042 0.00012 -0.00015 -0.00022 -0.00009 -0.00021 0.00012 0.00024 0.00012 0.00054 0.00049 -0.00037 0.00011 0.00022 0.00030 -0.00007 0.00005 0.00013 0.00024 0.00036 0.00044 0.00001 0.00009 0.00010 0.00023 0.00031 0.00032 -0.00016 -0.00009 -0.00008 2.73236 2.06186 2.05723 2.06294 2.03610 2.60585 2.55001 2.59069 3.03227 2.52667 2.45638 2.28632 3.07322 3.07351 2.58169 2.58396 2.59757 2.59870 2.58482 2.58028 1.92357 1.87774 1.92843 1.91114 1.91227 1.91034 2.29961 2.13534 1.84823 1.85040 2.26344 2.16934 2.25161 2.10650 1.92483 1.87667 1.92464 1.94685 1.92314 1.91763 1.86968 1.86562 1.93998 2.00894 1.96175 2.01249 1.82395 1.81798 1.81752 2.01450 1.96161 2.00773 1.81696 1.81787 1.82384 0.97953 -2.18835 3.06224 -0.10564 -1.13641 1.97889 3.13994 0.00295 0.00078 -3.13620 -0.02193 -3.13942 3.11751 0.00002 -0.00136 3.13594 3.07411 -1.13481 1.00846 -0.06212 2.01215 -2.12777 -3.12068 -0.00086 0.00137 -3.13768 -1.05219 1.02738 -1.01683 1.06865 -3.13496 1.01540 3.10089 -1.10273 -1.06008 1.02010 3.10445 3.10794 -1.09506 0.98929 1.07322 -3.12978 -1.04543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000023 0.001187 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018808e-07 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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 13 13 13 14 14 14 5 9 10 11 3 4 5 7 8 6 7 12 13 14 18 19 20 15 16 17 1.4459 1.0911 1.0886 1.0917 1.0775 1.379 1.3494 1.371 1.6046 1.3371 1.2997 1.2099 1.6262 1.6265 1.3662 1.3673 1.3746 1.3752 1.3678 1.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 8 8 8 18 18 19 8 8 8 15 15 16 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 10 11 11 4 5 5 7 8 8 2 6 6 7 6 12 13 14 13 14 14 18 19 20 19 20 20 15 16 17 16 17 17 110.2165 107.5884 110.4976 109.4955 109.56 109.451 131.7598 122.3396 105.9005 106.0163 129.6789 124.3043 129.0157 120.695 110.2752 107.5339 110.2739 111.5594 110.1938 109.8743 107.1091 106.8848 111.1536 115.0989 112.3943 115.3174 104.5055 104.1672 104.1309 115.4155 112.3932 115.0334 104.1038 104.1646 104.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 12 13 14 12 13 14 7 7 4 18 19 20 18 19 20 18 19 20 15 16 17 15 16 17 15 16 56.1001 -125.4034 175.4288 -6.0747 -65.1354 113.3611 179.9055 0.153 0.0343 -179.7182 -1.2396 -179.8614 178.6467 0.0249 -0.0843 179.685 176.1457 -65.0144 57.7928 -3.5662 115.2737 -121.9192 -178.8324 -0.0777 0.0999 -179.7817 -60.299 58.8471 -58.2563 61.2264 -179.6274 58.1645 177.6472 -63.2067 -60.7388 58.4426 177.8664 178.0587 -62.7599 56.6639 61.5003 -179.3182 -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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 20 9 No pseudopotential on this center. 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0.38388 0.41425 1.08516 0.76422 0.77230 0.81994 0.89272 0.53050 0.54826 0.61250 -0.09053 0.01818 -0.00787 0.02193 0.00060 0.00080 0.00063 0.00088 0.00178 1.07786 0.91681 0.42263 0.42311 0.33021 1.08477 0.83279 0.83272 0.68989 0.89608 0.63220 0.62750 0.43576 -0.09808 0.01744 0.00347 -0.00223 0.00264 0.00083 0.00108 0.00006 0.00006 1.07786 0.91681 0.35313 0.41293 0.40995 1.08448 0.72462 0.81655 0.81298 0.89654 0.49057 0.61074 0.60545 -0.09549 0.00255 0.00811 0.02401 0.00055 0.00127 0.00031 0.00118 0.00120 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 H C N N N B H H H H C C F F F F F F -0.399480 -0.463693 0.243668 -0.473882 0.274337 -0.115304 -0.115085 0.338108 0.184562 0.190042 0.191345 -0.055509 0.028152 0.025184 -0.159858 -0.123680 -0.142318 -0.142666 -0.127608 -0.156315 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.336749 -0.327412 -0.315179 -0.297572 -0.272663 0.072016 0.097291 0.098689 0.107997 0.120955 1.789387 1.486174 1.692788 2.077231 1.543017 0.130242 0.505900 0.138550 0.141879 0.168447 9.790251025532D+02 16.4339 11.6910 -3.8158 20.5259 -126.5112 -132.8930 -108.6931 -34.7372 17.3822 15.4048 -3.8121 -10.1939 14.0060 -34.7372 17.3822 15.4048 609.8300 725.9118 -306.8343 283.6377 284.5345 -146.3676 221.5994 223.1430 -131.6475 -48.3744 -3498.3229 -4418.0676 -1677.3589 -1703.0842 968.0663 -1854.6392 834.5253 910.7009 785.9724 -1487.4350 -960.6083 -975.1408 384.0712 393.4616 -585.9479 0 -981.8457212 9.965E-9 4.291E-5 -2.8342073,-7.5789026,10.4131099,-25.8262325,12.9232381,11.4530663 C01 [X(C5H5B1F6N3)] 2.9417083 0.4671843 0.5359951 0.000006610 -0.000001788 -0.000016652 -0.000021641 0.000011840 -0.000005532 -0.000010663 -0.000013941 -0.000031451 0.000064892 0.000019926 -0.000038438 -0.000113733 -0.000009680 -0.000032977 0.000156229 0.000035076 -0.000046489 -0.000090759 -0.000076264 0.000124021 -0.000015274 0.000030527 0.000039585 -0.000014340 -0.000014826 -0.000038155 -0.000010574 -0.000007425 -0.000020524 0.000002866 -0.000018536 -0.000024289 0.000007361 0.000029520 0.000023793 -0.000000571 0.000037503 0.000001128 0.000000894 -0.000060098 -0.000051330 0.000027301 -0.000016975 0.000038104 0.000014316 0.000054847 0.000038658 0.000059427 0.000024959 0.000026493 -0.000021667 -0.000024784 0.000021590 -0.000029557 -0.000005993 -0.000023911 -0.000011120 0.000006110 0.000016376 226.87501919999994 AuxInfo=1/0/N:1,2,4,13,14,8,18,19,20,15,16,17,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nCC3HC3NN2N2B4HHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s1;s1;s1;s8;s8;s8;s14;s14;s14;s13;s13;s13;/rC:1.5804,.0224,.0171;-.349,-1.4006,.8049;.209,-1.9401,1.5523;-1.6733,-1.4617,.4254;.2173,-.4596,.0207;-.691,.0552,-.8148;-1.822,-.5402,-.5789;-2.8596,-2.3827,.9905;2.2737,-.8083,-.124;1.6795,.7228,-.8104;1.8079,.533,.9548;-3.9177,-2.1148,.4685;-2.5535,-3.9485,.6753;-3.043,-2.1303,2.5868;-1.945,-2.4244,3.3608;-3.3165,-.8225,2.8795;-4.0599,-2.8309,3.1695;-3.5069,-4.8245,1.1113;-2.4456,-4.1987,-.6646;-1.3818,-4.4362,1.2032; Gaussian 16 GINC-IRENE4165 PENASFRA cf3_metriazole_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:1,2,4,13,14,8,18,19,20,15,16,17,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nCC3HC3NN2N2B4HHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s1;s1;s1;s8;s8;s8;s14;s14;s14;s13;s13;s13;/rC:1.5804,.0224,.0171;-.349,-1.4006,.8049;.209,-1.9401,1.5523;-1.6733,-1.4617,.4254;.2173,-.4596,.0207;-.691,.0552,-.8148;-1.822,-.5402,-.5789;-2.8596,-2.3827,.9905;2.2737,-.8083,-.124;1.6795,.7228,-.8104;1.8079,.533,.9548;-3.9177,-2.1148,.4685;-2.5535,-3.9485,.6753;-3.043,-2.1303,2.5868;-1.945,-2.4244,3.3608;-3.3165,-.8225,2.8795;-4.0599,-2.8309,3.1695;-3.5069,-4.8245,1.1113;-2.4456,-4.1987,-.6646;-1.3818,-4.4362,1.2032; cf3_metriazole_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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 13 13 13 14 14 14 5 9 10 11 3 4 5 7 8 6 7 12 13 14 18 19 20 15 16 17 1.4459 1.0911 1.0886 1.0917 1.0775 1.379 1.3494 1.371 1.6046 1.3371 1.2997 1.2099 1.6262 1.6265 1.3662 1.3673 1.3746 1.3752 1.3678 1.3655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 8 8 8 18 18 19 8 8 8 15 15 16 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 10 11 11 4 5 5 7 8 8 2 6 6 7 6 12 13 14 13 14 14 18 19 20 19 20 20 15 16 17 16 17 17 110.2165 107.5884 110.4976 109.4955 109.56 109.451 131.7598 122.3396 105.9005 106.0163 129.6789 124.3043 129.0157 120.695 110.2752 107.5339 110.2739 111.5594 110.1938 109.8743 107.1091 106.8848 111.1536 115.0989 112.3943 115.3174 104.5055 104.1672 104.1309 115.4155 112.3932 115.0334 104.1038 104.1646 104.4982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 12 13 14 12 13 14 7 7 4 18 19 20 18 19 20 18 19 20 15 16 17 15 16 17 15 16 17 56.1001 -125.4034 175.4288 -6.0747 -65.1354 113.3611 179.9055 0.153 0.0343 -179.7182 -1.2396 -179.8614 178.6467 0.0249 -0.0843 179.685 176.1457 -65.0144 57.7928 -3.5662 115.2737 -121.9192 -178.8324 -0.0777 0.0999 -179.7817 -60.299 58.8471 -58.2563 61.2264 -179.6274 58.1645 177.6472 -63.2067 -60.7388 58.4426 177.8664 178.0587 -62.7599 56.6639 61.5003 -179.3182 -59.8944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00189 0.00447 0.00620 0.00808 0.01242 0.01853 0.03415 0.03611 0.04107 0.05457 0.06008 0.06027 0.06343 0.07489 0.08528 0.08948 0.09271 0.10361 0.12748 0.13331 0.14182 0.14527 0.15972 0.17858 0.19368 0.19692 0.20762 0.21218 0.21546 0.21747 0.22070 0.23186 0.23499 0.24827 0.27230 0.28009 0.28039 0.28412 0.29108 0.30949 0.33827 0.34033 0.34297 0.35021 0.35820 0.37829 0.38900 0.41223 0.45257 0.49575 0.49884 0.55028 0.57024 Angle between quadratic step and forces= 86.01 degrees. 1 2 3 0.00338579 0.00001554 0.00000000 0.00001508 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A35 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 2.73231 2.06188 2.05724 2.06296 2.03615 2.60593 2.55008 2.59085 3.03228 2.52684 2.45615 2.28634 3.07316 3.07365 2.58169 2.58390 2.59759 2.59868 2.58472 2.58041 1.92364 1.87777 1.92855 1.91106 1.91218 1.91028 2.29964 2.13523 1.84831 1.85033 2.26332 2.16952 2.25175 2.10653 1.92467 1.87682 1.92464 1.94708 1.92324 1.91767 1.86941 1.86549 1.94000 2.00886 1.96165 2.01267 1.82397 1.81806 1.81743 2.01438 1.96163 2.00771 1.81695 1.81802 1.82384 0.97913 -2.18870 3.06181 -0.10602 -1.13683 1.97852 3.13994 0.00267 0.00060 -3.13667 -0.02163 -3.13917 3.11797 0.00043 -0.00147 3.13610 3.07432 -1.13472 1.00867 -0.06224 2.01190 -2.12789 -3.12121 -0.00136 0.00174 -3.13778 -1.05242 1.02708 -1.01676 1.06860 -3.13509 1.01516 3.10053 -1.10316 -1.06009 1.02002 3.10436 3.10771 -1.09537 0.98897 1.07338 -3.12969 -1.04535 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00008 -0.00002 -0.00007 -0.00002 -0.00007 0.00010 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00005 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00004 -0.00003 -0.00006 -0.00005 -0.00011 -0.00008 -0.00022 -0.00002 -0.00021 0.00031 -0.00005 0.00003 -0.00010 0.00010 0.00004 0.00000 0.00010 0.00021 -0.00014 0.00037 -0.00016 -0.00040 -0.00001 0.00012 0.00008 -0.00005 0.00013 -0.00008 0.00010 0.00003 -0.00013 -0.00013 -0.00002 0.00017 -0.00015 -0.00003 -0.00016 -0.00017 0.00011 0.00034 -0.00001 -0.00011 0.00020 0.00013 -0.00030 -0.00006 -0.00006 0.00008 0.00019 -0.00002 0.00001 -0.00006 -0.00013 -0.00002 0.01021 0.01133 0.01032 0.01144 0.01008 0.01120 0.00010 0.00066 0.00001 0.00058 0.00072 -0.00030 0.00080 -0.00022 0.00021 -0.00032 -0.00142 -0.00120 -0.00139 -0.00077 -0.00055 -0.00073 -0.00057 0.00036 -0.00034 -0.00005 0.00012 0.00012 -0.00013 0.00004 0.00004 0.00001 0.00018 0.00017 0.00015 0.00019 0.00016 0.00028 0.00032 0.00029 -0.00007 -0.00003 -0.00006 0.00001 0.00004 -0.00003 -0.00006 -0.00005 -0.00011 -0.00008 -0.00022 -0.00002 -0.00021 0.00031 -0.00005 0.00003 -0.00010 0.00010 0.00004 0.00000 0.00010 0.00021 -0.00014 0.00037 -0.00016 -0.00040 -0.00001 0.00012 0.00008 -0.00005 0.00013 -0.00008 0.00010 0.00003 -0.00013 -0.00013 -0.00002 0.00017 -0.00015 -0.00003 -0.00016 -0.00017 0.00011 0.00034 -0.00001 -0.00011 0.00020 0.00013 -0.00030 -0.00006 -0.00006 0.00008 0.00019 -0.00002 0.00001 -0.00006 -0.00013 -0.00002 0.01021 0.01133 0.01032 0.01144 0.01008 0.01120 0.00010 0.00066 0.00001 0.00058 0.00072 -0.00030 0.00080 -0.00022 0.00021 -0.00032 -0.00142 -0.00120 -0.00139 -0.00077 -0.00055 -0.00073 -0.00057 0.00036 -0.00034 -0.00005 0.00012 0.00012 -0.00013 0.00004 0.00004 0.00001 0.00018 0.00017 0.00015 0.00019 0.00016 0.00028 0.00032 0.00029 -0.00007 -0.00003 -0.00006 2.73232 2.06192 2.05721 2.06290 2.03610 2.60582 2.55000 2.59063 3.03226 2.52662 2.45645 2.28630 3.07319 3.07355 2.58179 2.58394 2.59759 2.59878 2.58494 2.58026 1.92402 1.87761 1.92815 1.91105 1.91230 1.91036 2.29959 2.13536 1.84823 1.85043 2.26335 2.16939 2.25162 2.10650 1.92483 1.87667 1.92461 1.94692 1.92308 1.91778 1.86975 1.86549 1.93988 2.00906 1.96179 2.01237 1.82390 1.81800 1.81751 2.01457 1.96161 2.00772 1.81689 1.81789 1.82382 0.98935 -2.17737 3.07213 -0.09459 -1.12674 1.98973 3.14004 0.00333 0.00061 -3.13610 -0.02091 -3.13947 3.11877 0.00021 -0.00127 3.13578 3.07290 -1.13592 1.00729 -0.06301 2.01135 -2.12862 -3.12178 -0.00100 0.00140 -3.13783 -1.05230 1.02719 -1.01689 1.06865 -3.13505 1.01517 3.10071 -1.10299 -1.05995 1.02021 3.10451 3.10799 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6.327809 5.910037 3.515617 1.374584 3.160917 3.003390 4.428584 3.689961 2.162211 2.162597 0.000000 0.8208933 0.4323795 0.3494600 1 -981.845721216 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= 2.83D-14 1.59D-09 XBig12= 4.60D+01 1.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.83D-14 1.59D-09 XBig12= 9.06D+00 5.19D-01. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.61D-01 6.98D-02. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 3.12D-03 5.61D-03. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 3.98D-05 5.90D-04. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 2.87D-07 4.92D-05. 60 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 2.03D-09 4.24D-06. 31 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 1.34D-11 3.73D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 8.33D-14 2.79D-08. 2 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 5.11D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 456 with 63 vectors. Isotropic polarizability for W= 0.000000 111.94 Bohr**3. 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10432 0.88497 0.18433 0.22417 0.23131 0.73874 0.46177 0.53355 0.54654 0.47668 0.15193 0.31738 0.34948 0.11332 -0.00352 0.00780 0.01675 0.01134 0.00754 0.01109 0.01289 0.01711 1.10437 0.88462 0.23778 0.19852 0.20715 0.75527 0.52554 0.47244 0.48367 0.45085 0.19172 0.23719 0.26035 0.19111 0.07981 0.04696 0.06151 0.01003 0.02104 0.01179 0.01466 0.01732 0.27011 0.48348 0.03161 -0.05455 0.00648 0.00834 0.01087 1.10454 0.88462 0.23542 0.19830 0.19161 0.76231 0.53618 0.47859 0.46500 0.48976 0.20183 0.26608 0.24170 0.15938 0.03021 0.06002 0.09070 0.01489 0.01559 0.01387 0.01919 0.01410 1.09537 0.89599 0.25129 0.27231 0.26816 0.86659 0.58536 0.62088 0.61430 0.60383 0.30538 0.40829 0.38746 -0.26335 -0.06932 -0.08193 -0.08754 0.01173 0.01184 0.00620 0.01136 0.01147 1.09592 0.89547 0.21539 0.26595 0.25381 0.93029 0.51586 0.59943 0.57928 0.79404 0.14691 0.37986 0.35031 -0.11342 0.04957 0.04563 0.05217 0.00870 0.01701 0.00742 0.00913 0.01657 1.09581 0.89551 0.27201 0.22692 0.24807 0.91338 0.61157 0.53023 0.56783 0.79546 0.31111 0.31865 0.37049 -0.02048 -0.00017 -0.03167 -0.03670 0.00920 0.00890 0.00607 0.01182 0.01109 1.13156 0.85518 0.18489 0.16689 0.16788 0.60151 0.41831 0.37867 0.37905 0.15027 0.22690 0.09715 0.11845 -0.17760 -0.03393 -0.05005 -0.05186 0.03212 0.01434 0.00867 0.02660 0.01689 0.27179 0.48093 0.04773 -0.00679 0.00707 0.00936 0.00535 0.27057 0.46987 0.04122 0.00641 0.00321 0.00850 0.01018 0.27183 0.48058 0.04297 -0.00843 0.00362 0.00692 0.01118 0.26059 0.54007 0.17608 0.06652 0.00672 0.00231 0.00322 1.10549 0.88441 0.14520 0.23461 0.14834 0.81650 0.39641 0.55596 0.40242 0.32303 0.10017 0.21622 0.10297 0.19771 0.05028 0.00765 0.04788 0.05884 0.04941 0.03793 0.04044 0.05000 1.10549 0.88441 0.14390 0.14669 0.23747 0.81649 0.39339 0.39953 0.56148 0.32471 0.10263 0.09818 0.22066 0.19752 0.05068 0.04407 0.01101 0.03802 0.05060 0.03808 0.05741 0.05238 1.07786 0.91681 0.36335 0.41909 0.39357 1.08448 0.74095 0.82685 0.78624 0.89631 0.50718 0.62691 0.57344 -0.09393 0.01127 0.02264 0.00233 0.00064 0.00178 0.00036 0.00102 0.00072 1.07786 0.91681 0.41914 0.33497 0.42185 1.08467 0.82716 0.69716 0.83099 0.89665 0.62597 0.44625 0.62392 -0.10165 0.01555 -0.00196 0.00368 0.00069 0.00011 0.00109 0.00180 0.00098 1.07786 0.91682 0.36925 0.39918 0.40759 1.08515 0.75053 0.79678 0.80930 0.89254 0.51728 0.57897 0.59432 -0.09089 0.01027 0.02077 0.00190 0.00061 0.00117 0.00062 0.00081 0.00149 1.07786 0.91682 0.37784 0.38388 0.41425 1.08516 0.76422 0.77230 0.81994 0.89272 0.53050 0.54826 0.61250 -0.09053 0.01818 -0.00787 0.02193 0.00060 0.00080 0.00063 0.00088 0.00178 1.07786 0.91681 0.42263 0.42311 0.33021 1.08477 0.83279 0.83272 0.68989 0.89608 0.63220 0.62750 0.43576 -0.09808 0.01744 0.00347 -0.00223 0.00264 0.00083 0.00108 0.00006 0.00006 1.07786 0.91681 0.35313 0.41293 0.40995 1.08448 0.72462 0.81655 0.81298 0.89654 0.49057 0.61074 0.60545 -0.09549 0.00255 0.00811 0.02401 0.00055 0.00127 0.00031 0.00118 0.00120 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 H C N N N B H H H H C C F F F F F F -0.399480 -0.463693 0.243668 -0.473882 0.274337 -0.115304 -0.115085 0.338108 0.184562 0.190042 0.191345 -0.055509 0.028152 0.025184 -0.159858 -0.123680 -0.142318 -0.142666 -0.127608 -0.156315 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 13 14 15 16 17 18 19 20 C C C N N N B C C F F F F F F 0.166469 -0.220025 -0.473882 0.274337 -0.115304 -0.115085 0.282598 0.028152 0.025184 -0.159858 -0.123680 -0.142318 -0.142666 -0.127608 -0.156315 -1.00000 126.468 13.391 106.538 -0.550 -13.926 102.808 119.378 5.648 101.477 5.440 -14.143 102.091 -9.1263 -0.0010 0.0001 0.0002 21.5229 30.8126 39.5760 56.6827 59.7962 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 37.7147 55.7841 59.6650 69.9830 72.7208 114.9393 129.1942 176.4635 228.7214 262.3482 268.4210 278.9315 313.4569 342.3027 398.3609 510.0302 519.7754 524.7346 530.6768 636.4142 678.0164 679.8417 700.5397 741.5966 765.2115 800.9692 803.8367 845.2560 974.6839 1002.8252 1028.2352 1042.9015 1061.3898 1074.2650 1082.0901 1091.7636 1106.4675 1152.7420 1183.6358 1260.7675 1289.7849 1294.6337 1315.0789 1381.0244 1450.4025 1481.8780 1488.2971 1523.2571 1574.5137 2506.0299 3062.2768 3137.4372 3174.9276 3293.3080 5.4883 1.8331 2.1345 12.0821 10.3558 7.1891 15.6264 3.9087 6.7288 13.8192 12.9401 14.4524 14.6322 8.8037 3.4302 14.3438 18.1171 15.3436 14.3676 5.9923 5.6555 6.3612 7.0936 6.8395 7.1864 3.0919 3.2592 1.5402 4.8422 2.6328 11.2396 5.7412 2.3548 6.9868 3.7293 2.5006 2.1202 1.3229 1.7757 10.1667 7.4022 7.2683 4.2335 5.9306 1.3204 2.2486 1.0448 1.4828 5.2587 1.0901 1.0339 1.1060 1.1030 1.0995 0.0046 0.0034 0.0045 0.0349 0.0323 0.0560 0.1537 0.0717 0.2074 0.5604 0.5493 0.6625 0.8471 0.6078 0.3207 2.1984 2.8838 2.4892 2.3839 1.4299 1.5318 1.7322 2.0511 2.2162 2.4793 1.1687 1.2408 0.6483 2.7103 1.5600 7.0014 3.6791 1.5630 4.7506 2.5728 1.7561 1.5293 1.0357 1.4657 9.5214 7.2552 7.1776 4.3138 6.6643 1.6365 2.9093 1.3636 2.0271 7.6810 4.0337 5.7124 6.4143 6.5509 7.0260 13.8954 0.2270 0.4153 0.5856 0.6113 4.3905 0.0146 0.2533 1.0293 1.2709 0.0779 0.6799 0.2368 1.0227 5.0769 0.3924 1.6046 0.9486 0.0921 15.9120 19.8947 17.6363 6.2379 3.6597 31.1866 29.7585 30.7908 15.8797 237.8568 330.2129 39.9558 253.5762 43.4885 414.5993 72.9607 56.9683 103.9016 0.6321 41.2351 155.0677 116.3213 73.2053 25.6914 14.5464 7.2649 18.6039 12.4156 19.6734 11.1415 186.4694 59.0529 17.9858 4.8622 0.0786 0.06 -0.18 -0.15 0.05 -0.18 -0.16 0.11 -0.37 -0.34 -0.01 -0.00 0.00 0.02 -0.07 -0.05 -0.06 0.18 0.19 -0.07 0.22 0.22 -0.00 -0.01 -0.01 -0.03 -0.22 -0.37 0.01 -0.06 -0.05 0.22 -0.35 -0.09 0.01 -0.04 -0.05 0.04 -0.01 0.02 -0.04 0.02 -0.02 -0.04 0.09 -0.00 -0.11 0.01 -0.06 -0.01 -0.02 -0.02 0.05 -0.03 0.00 0.08 -0.03 0.02 0.04 0.02 0.05 0.01 -0.03 -0.02 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.04 -0.03 0.00 -0.00 0.00 -0.01 0.02 0.02 0.03 -0.11 0.53 0.17 -0.46 -0.36 -0.16 0.44 -0.24 -0.01 0.02 0.03 -0.00 0.03 -0.01 -0.01 -0.00 0.02 0.02 0.07 0.01 -0.09 -0.02 0.04 0.05 -0.08 0.03 -0.02 0.02 -0.07 0.05 0.06 -0.01 -0.02 0.01 0.03 -0.02 0.05 0.05 0.01 -0.04 -0.04 0.03 -0.09 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 0.06 0.05 -0.02 0.05 0.05 0.01 -0.02 -0.02 0.03 -0.00 0.60 0.14 -0.35 -0.27 -0.22 0.51 -0.15 0.01 -0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.03 -0.08 -0.01 0.10 0.02 -0.03 -0.06 0.08 -0.03 0.04 -0.02 0.08 -0.06 -0.06 0.01 0.04 0.00 -0.04 -0.08 0.24 0.01 0.06 -0.01 -0.10 0.11 -0.04 -0.16 0.05 -0.05 -0.05 -0.03 0.10 -0.02 -0.09 0.14 0.07 -0.05 0.04 0.05 0.06 -0.05 -0.03 0.01 0.31 0.07 -0.11 0.22 -0.01 -0.16 0.30 -0.00 0.07 -0.03 -0.03 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