Gaussian 16 GINC-N1091 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 26 27 153 (5D, 7F) def2SVP 48 48 48 48 48 C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9907,-.0571,.0667;-.4877,.0706,.0338;.3128,.6869,1.2299;.3376,-1.198,-.2681;1.7829,-.5877,-.1953;1.3593,.8331,.1235;.2304,1.1322,-.865;-2.4652,.9003,.2858;-2.3688,-.4104,-.8952;-2.2998,-.772,.8325;-.1148,1.6341,1.5545;.5415,.0438,2.0797;.1043,-1.6097,-1.2512;.1722,-1.9767,.4781;2.3876,-1.037,.591;2.3192,-.6689,-1.1396;-.2051,2.1227,-.7438;.3845,.8938,-1.9174; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940562.1.pod_smp.q/Gau-9455.inp" -scrdir="/work/2940562.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 2 8 9 10 3 4 7 6 11 12 5 13 14 6 15 16 7 17 18 1.5088 1.0907 1.0923 1.0923 1.5657 1.5432 1.5655 1.5299 1.0888 1.09 1.5706 1.0911 1.0911 1.5165 1.0889 1.089 1.53 1.0888 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 11 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 2 2 2 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 4 7 4 7 7 6 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 7 7 6 17 18 17 18 18 111.3107 110.6709 110.6446 108.0744 108.093 107.9244 121.7336 117.8686 121.7943 101.512 86.396 101.5307 80.4956 111.6806 118.0779 113.6463 118.4736 111.2966 99.4176 111.8434 111.8306 112.6496 112.6509 108.3343 96.7035 112.5892 112.582 112.9514 112.9395 108.7758 104.6857 88.9251 104.6839 80.4979 111.6876 118.0883 113.6416 118.4695 111.2897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 3 4 7 3 4 7 6 11 12 6 11 12 6 11 12 5 13 14 5 13 14 5 13 14 6 17 18 6 17 18 6 17 18 5 7 5 7 5 7 6 15 16 6 15 16 6 15 16 3 7 3 7 3 7 2 17 18 2 17 18 53.8214 -179.8482 -53.4199 174.0278 -59.6418 66.7866 -66.3908 59.9396 -173.6321 -160.7886 -49.0069 81.9173 65.8303 177.612 -51.4638 -35.2143 76.5674 -152.5084 -179.9604 60.8936 -60.8183 -44.3268 -163.4728 74.8154 44.3025 -74.8434 163.4447 160.7326 48.9553 -81.9759 35.2109 -76.5664 152.5023 -65.8141 -177.5914 51.4773 -68.8217 36.0809 -178.4308 -73.5282 48.0562 152.9588 0.0143 118.3188 -118.2741 118.5615 -123.134 0.2732 -118.5186 -0.2141 123.193 46.3867 -46.4006 -71.6339 -164.4212 164.3947 71.6074 -36.0856 73.5321 -152.9761 68.8187 178.4364 -48.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 160 A 153 A 252 160 312.7775377399 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.00643 0.02268 0.02677 0.03081 0.03248 0.03304 0.03880 0.04182 0.04251 0.04968 0.05032 0.05483 0.05697 0.05772 0.05885 0.06173 0.06382 0.07359 0.07467 0.07940 0.08358 0.10231 0.10385 0.12523 0.14116 0.15988 0.16000 0.16040 0.20511 0.22430 0.23485 0.24401 0.26313 0.27301 0.30831 0.32088 0.34541 0.34550 0.34686 0.34697 0.34730 0.34813 0.34908 0.34934 0.34953 0.35043 0.35690 -1.98032086e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A36 A37 A38 A39 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.85731 2.07944 2.08171 2.08171 2.95194 2.91995 2.95192 2.88777 2.07815 2.08067 2.96030 2.08120 2.08120 2.86852 2.07762 2.07763 2.88778 2.07815 2.08067 1.94233 1.93187 1.93179 1.88609 1.88608 1.88370 2.12464 2.05545 2.12478 1.77311 1.50921 1.77312 1.40333 1.95370 2.06236 1.98828 2.07191 1.93269 1.73507 1.95106 1.95107 1.97081 1.97080 1.88400 1.68674 1.96835 1.96835 1.97191 1.97189 1.89255 1.82880 1.55142 1.82880 1.40334 1.95370 2.06239 1.98828 2.07190 1.93267 0.93730 -3.14080 -0.93553 3.03502 -1.04307 1.16219 -1.16037 1.04473 -3.03319 -2.80813 -0.85269 1.42384 1.14823 3.10367 -0.90298 -0.61665 1.33879 -2.66786 -3.14149 1.05724 -1.05703 -0.77437 -2.85882 1.31009 0.77437 -1.31009 2.85883 2.80800 0.85256 -1.42399 0.61664 -1.33879 2.66785 -1.14823 -3.10367 0.90297 -1.20137 0.63123 -3.11859 -1.28599 0.83980 2.67239 -0.00000 2.06603 -2.06601 2.06981 -2.14734 0.00381 -2.06983 -0.00380 2.14735 0.80987 -0.80986 -1.25338 -2.87310 2.87309 1.25337 -0.63123 1.28599 -2.67244 1.20136 3.11858 -0.83984 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00001 0.00005 -0.00008 -0.00000 -0.00008 0.00011 0.00004 0.00002 0.00001 0.00003 -0.00014 -0.00001 -0.00005 -0.00004 0.00011 0.00011 -0.00011 0.00007 0.00008 0.00008 -0.00005 -0.00005 -0.00011 -0.00014 -0.00003 -0.00013 0.00011 0.00004 0.00002 0.00001 0.00003 -0.00014 0.00001 -0.00003 -0.00008 0.00001 -0.00004 -0.00009 0.00002 -0.00002 -0.00007 0.00005 0.00010 -0.00005 0.00006 0.00011 -0.00004 0.00014 0.00019 0.00004 -0.00001 -0.00011 0.00010 0.00002 -0.00008 0.00012 -0.00002 -0.00012 0.00009 -0.00004 -0.00009 0.00006 -0.00013 -0.00019 -0.00004 -0.00006 -0.00011 0.00004 0.00001 -0.00015 -0.00009 -0.00024 0.00009 -0.00006 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00016 -0.00006 0.00006 0.00017 0.00015 0.00024 0.00006 -0.00001 0.00009 -0.00009 -0.00007 -0.00002 -0.00005 -0.00005 0.00004 0.00021 0.00005 0.00014 -0.00001 0.00002 -0.00031 -0.00003 -0.00003 0.00013 -0.00001 -0.00001 0.00013 -0.00001 0.00002 0.00011 -0.00011 -0.00008 0.00003 0.00003 0.00003 0.00005 -0.00012 -0.00001 -0.00011 0.00039 -0.00011 -0.00028 0.00006 0.00016 0.00002 0.00009 -0.00007 0.00010 -0.00003 -0.00003 -0.00011 -0.00010 0.00015 -0.00019 0.00002 0.00003 0.00000 0.00002 0.00010 0.00006 0.00034 0.00006 -0.00028 0.00005 0.00014 0.00002 0.00010 -0.00006 -0.00003 -0.00029 -0.00062 -0.00000 -0.00026 -0.00059 -0.00008 -0.00035 -0.00068 -0.00018 -0.00026 -0.00015 0.00007 -0.00001 0.00010 0.00010 0.00002 0.00013 -0.00005 0.00003 -0.00012 -0.00019 -0.00011 -0.00026 0.00018 0.00025 0.00011 0.00023 0.00031 0.00021 -0.00010 -0.00002 -0.00012 -0.00007 0.00001 -0.00009 -0.00027 -0.00012 -0.00022 -0.00006 -0.00024 -0.00008 0.00000 -0.00009 0.00008 -0.00001 -0.00011 0.00006 0.00002 -0.00007 0.00010 0.00019 -0.00021 0.00027 -0.00013 0.00012 -0.00028 0.00012 0.00006 0.00010 0.00028 0.00022 0.00026 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 0.00016 -0.00002 0.00011 -0.00002 0.00003 -0.00030 -0.00003 -0.00003 0.00009 -0.00001 -0.00001 0.00010 -0.00002 0.00002 0.00010 -0.00008 -0.00005 0.00001 0.00001 0.00002 0.00011 -0.00011 0.00004 -0.00018 0.00039 -0.00019 -0.00017 0.00010 0.00017 0.00003 0.00013 -0.00022 0.00010 -0.00007 -0.00007 0.00000 0.00001 0.00004 -0.00012 0.00010 0.00011 -0.00005 -0.00003 -0.00001 -0.00007 0.00032 -0.00007 -0.00017 0.00010 0.00016 0.00003 0.00014 -0.00021 -0.00002 -0.00032 -0.00070 0.00001 -0.00030 -0.00068 -0.00006 -0.00036 -0.00075 -0.00013 -0.00016 -0.00020 0.00013 0.00010 0.00006 0.00024 0.00021 0.00017 -0.00005 -0.00008 -0.00002 -0.00017 -0.00019 -0.00014 0.00016 0.00013 0.00019 0.00019 0.00022 0.00027 -0.00024 -0.00021 -0.00016 -0.00013 -0.00010 -0.00005 -0.00027 -0.00026 -0.00031 -0.00030 -0.00015 -0.00014 0.00000 -0.00008 0.00007 -0.00003 -0.00011 0.00004 0.00003 -0.00005 0.00009 0.00014 -0.00016 0.00011 -0.00019 0.00019 -0.00011 0.00027 0.00030 0.00016 0.00027 0.00031 0.00017 2.85726 2.07941 2.08166 2.08166 2.95191 2.92011 2.95191 2.88788 2.07813 2.08070 2.96001 2.08117 2.08117 2.86861 2.07761 2.07761 2.88788 2.07813 2.08070 1.94243 1.93179 1.93174 1.88610 1.88609 1.88371 2.12474 2.05534 2.12482 1.77293 1.50960 1.77293 1.40317 1.95380 2.06253 1.98831 2.07204 1.93247 1.73517 1.95098 1.95100 1.97081 1.97081 1.88404 1.68662 1.96845 1.96845 1.97186 1.97186 1.89254 1.82873 1.55173 1.82873 1.40317 1.95380 2.06255 1.98831 2.07203 1.93247 0.93728 -3.14111 -0.93623 3.03502 -1.04337 1.16151 -1.16043 1.04437 -3.03394 -2.80825 -0.85284 1.42364 1.14836 3.10377 -0.90293 -0.61641 1.33900 -2.66770 -3.14154 1.05716 -1.05705 -0.77454 -2.85902 1.30995 0.77453 -1.30995 2.85902 2.80818 0.85278 -1.42372 0.61641 -1.33900 2.66769 -1.14836 -3.10377 0.90292 -1.20164 0.63097 -3.11890 -1.28629 0.83965 2.67225 0.00000 2.06595 -2.06594 2.06979 -2.14745 0.00384 -2.06980 -0.00385 2.14744 0.81001 -0.81001 -1.25326 -2.87329 2.87328 1.25326 -0.63097 1.28629 -2.67228 1.20164 3.11890 -0.83967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001093 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.897731e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 2 8 9 10 3 4 7 6 11 12 5 13 14 6 15 16 7 17 18 1.512 1.1004 1.1016 1.1016 1.5621 1.5452 1.5621 1.5281 1.0997 1.101 1.5665 1.1013 1.1013 1.518 1.0994 1.0994 1.5281 1.0997 1.101 -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 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 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 11 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 2 2 2 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 4 7 4 7 7 6 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 7 7 6 17 18 17 18 18 111.2874 110.6881 110.6836 108.0651 108.0646 107.928 121.7327 117.7684 121.7411 101.5918 86.4716 101.592 80.4051 111.9386 118.1645 113.92 118.7119 110.7348 99.4125 111.7873 111.7882 112.9189 112.9185 107.9451 96.6431 112.7783 112.7779 112.9821 112.9811 108.4352 104.7825 88.8896 104.7826 80.4053 111.9387 118.1664 113.9198 118.711 110.734 -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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 3 4 7 3 4 7 3 4 7 6 11 12 6 11 12 6 11 12 5 13 14 5 13 14 5 13 14 6 17 18 6 17 18 6 17 18 5 7 5 7 5 7 6 15 16 6 15 16 6 15 16 3 7 3 7 3 7 2 17 18 2 17 53.703 -179.9543 -53.6019 173.8937 -59.7636 66.5887 -66.484 59.8586 -173.789 -160.8937 -48.8554 81.5802 65.789 177.8273 -51.7371 -35.3312 76.7072 -152.8573 -179.9939 60.5755 -60.5633 -44.368 -163.7986 75.0626 44.3681 -75.0625 163.7987 160.8863 48.848 -81.5884 35.331 -76.7072 152.8564 -65.7889 -177.8271 51.7365 -68.8333 36.1668 -178.6818 -73.6817 48.1168 153.1169 0.0 118.3748 -118.3735 118.5915 -123.0336 0.218 -118.5924 -0.2176 123.0341 46.4019 -46.4014 -71.8132 -164.6165 164.6161 71.8128 -36.1671 73.6816 -153.1195 68.833 178.6817 -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|-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 Grimme-D2 -0.0112149699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9907,-.0571,.0667;-.4877,.0706,.0338;.3128,.6869,1.2299;.3376,-1.198,-.2681;1.7829,-.5877,-.1953;1.3593,.8331,.1235;.2304,1.1322,-.865;-2.4652,.9003,.2858;-2.3688,-.4104,-.8952;-2.2998,-.772,.8325;-.1148,1.6341,1.5545;.5415,.0438,2.0797;.1043,-1.6097,-1.2512;.1722,-1.9767,.4781;2.3876,-1.037,.591;2.3192,-.6689,-1.1396;-.2051,2.1227,-.7438;.3845,.8938,-1.9174; 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4.5018682 2.7492545 2.4201174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9903,-.0569,.0666;-.4841,.0728,.0345;.3131,.6885,1.2285;.3415,-1.1978,-.2679;1.7833,-.5896,-.1957;1.3583,.8324,.1231;.2305,1.1326,-.8633;-2.4697,.9082,.2896;-2.3711,-.4112,-.9044;-2.3022,-.7795,.8374;-.1182,1.6437,1.5615;.5402,.0418,2.0902;.1013,-1.6153,-1.2583;.1701,-1.985,.4829;2.397,-1.042,.5965;2.3281,-.6717,-1.1471;-.2093,2.1338,-.7465;.3815,.895,-1.9278; 0.000000 1.512022 0.000000 2.685315 1.562101 0.000000 2.617395 1.545172 2.407848 0.000000 3.820037 2.373452 2.413117 1.566525 0.000000 3.465131 1.994896 1.528141 2.303989 1.517957 0.000000 2.685416 1.562091 2.140079 2.407844 2.413121 1.528146 0.000000 1.100390 2.169136 2.945084 3.556480 4.535062 3.832374 2.944571 0.000000 1.101593 2.162541 3.600502 2.895236 4.218280 4.063407 3.025481 1.782177 0.000000 1.101592 2.162486 3.024525 2.895864 4.218443 4.063028 3.600445 1.782171 1.781600 0.000000 2.937884 2.221071 1.099712 3.410533 3.419173 2.215253 2.502512 2.772733 3.921601 3.341567 0.000000 3.241587 2.296976 1.101045 2.671447 2.677560 2.272472 3.163770 3.612750 4.201051 3.213029 1.810812 0.000000 2.925488 2.205380 3.396469 1.101321 2.238443 3.078878 2.779158 3.920903 2.772696 3.296532 4.315090 3.761774 0.000000 2.925416 2.205392 2.779173 1.101322 2.238439 3.078882 3.396470 3.921231 3.295342 2.773308 3.796564 2.613125 1.781356 0.000000 4.527598 3.139982 2.781417 2.235258 1.099432 2.194574 3.399086 5.251806 5.038415 4.712718 3.803935 2.617904 3.006526 2.421070 0.000000 4.527640 3.139968 3.399074 2.235252 1.099432 2.194562 2.781404 5.251556 4.712725 5.038843 4.322243 3.766433 2.421069 3.006521 1.783814 0.000000 2.937986 2.221063 2.502511 3.410530 3.419176 2.215256 1.099712 2.772132 3.342930 3.921197 2.361220 3.603501 3.796550 4.315094 4.322256 3.803920 0.000000 3.241783 2.296989 3.163775 2.671468 2.677569 2.272467 1.101045 3.611974 3.214145 4.201498 3.603502 4.110670 2.613142 3.761798 3.766442 2.617888 1.810803 0.000000 C7H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1153,.3373,0;.6274,.0681,-.0001;-.0409,-.853,1.07;-.3244,1.2853,-.0001;-1.6996,.5351,0;-1.1318,-.8726,.0001;-.041,-.8531,-1.07;2.6909,-.6005,-.0008;2.4059,.9173,-.8903;2.406,.9158,.8913;.4924,-1.8083,1.1806;-.2741,-.4204,2.0553;-.1804,1.9168,-.8908;-.1803,1.9169,.8906;-2.304,.7543,.892;-2.304,.7542,-.8918;.4923,-1.8084,-1.1806;-.2744,-.4206,-2.0553; 4.5008251 2.7503047 2.4200762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9903,-.0569,.0666;-.4841,.0728,.0345;.3131,.6885,1.2285;.3415,-1.1978,-.2679;1.7833,-.5896,-.1957;1.3583,.8324,.1231;.2305,1.1326,-.8633;-2.4697,.9082,.2896;-2.3711,-.4112,-.9044;-2.3022,-.7795,.8374;-.1182,1.6437,1.5615;.5402,.0418,2.0902;.1013,-1.6153,-1.2583;.1701,-1.985,.4829;2.397,-1.042,.5965;2.3281,-.6717,-1.1471;-.2093,2.1338,-.7465;.3815,.895,-1.9278; 0.000000 1.512022 0.000000 2.685315 1.562101 0.000000 2.617395 1.545172 2.407848 0.000000 3.820037 2.373452 2.413117 1.566525 0.000000 3.465131 1.994896 1.528141 2.303989 1.517957 0.000000 2.685416 1.562091 2.140079 2.407844 2.413121 1.528146 0.000000 1.100390 2.169136 2.945084 3.556480 4.535062 3.832374 2.944571 0.000000 1.101593 2.162541 3.600502 2.895236 4.218280 4.063407 3.025481 1.782177 0.000000 1.101592 2.162486 3.024525 2.895864 4.218443 4.063028 3.600445 1.782171 1.781600 0.000000 2.937884 2.221071 1.099712 3.410533 3.419173 2.215253 2.502512 2.772733 3.921601 3.341567 0.000000 3.241587 2.296976 1.101045 2.671447 2.677560 2.272472 3.163770 3.612750 4.201051 3.213029 1.810812 0.000000 2.925488 2.205380 3.396469 1.101321 2.238443 3.078878 2.779158 3.920903 2.772696 3.296532 4.315090 3.761774 0.000000 2.925416 2.205392 2.779173 1.101322 2.238439 3.078882 3.396470 3.921231 3.295342 2.773308 3.796564 2.613125 1.781356 0.000000 4.527598 3.139982 2.781417 2.235258 1.099432 2.194574 3.399086 5.251806 5.038415 4.712718 3.803935 2.617904 3.006526 2.421070 0.000000 4.527640 3.139968 3.399074 2.235252 1.099432 2.194562 2.781404 5.251556 4.712725 5.038843 4.322243 3.766433 2.421069 3.006521 1.783814 0.000000 2.937986 2.221063 2.502511 3.410530 3.419176 2.215256 1.099712 2.772132 3.342930 3.921197 2.361220 3.603501 3.796550 4.315094 4.322256 3.803920 0.000000 3.241783 2.296989 3.163775 2.671468 2.677569 2.272467 1.101045 3.611974 3.214145 4.201498 3.603502 4.110670 2.613142 3.761798 3.766442 2.617888 1.810803 0.000000 C7H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1153,.3373,0;.6274,.0681,-.0001;-.0409,-.853,1.07;-.3244,1.2853,-.0001;-1.6996,.5351,0;-1.1318,-.8726,.0001;-.041,-.8531,-1.07;2.6909,-.6005,-.0008;2.4059,.9173,-.8903;2.406,.9158,.8913;.4924,-1.8083,1.1806;-.2741,-.4204,2.0553;-.1804,1.9168,-.8908;-.1803,1.9169,.8906;-2.304,.7543,.892;-2.304,.7542,-.8918;.4923,-1.8084,-1.1806;-.2744,-.4206,-2.0553; 4.5008251 2.7503047 2.4200762 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 0.7534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.02673 0.09792 -0.00226 0.04334 0.00879 0.45479 -0.00223 0.00003 0.00031 0.00030 0.00314 -0.00047 0.00002 0.00002 0.00147 0.00147 0.00314 -0.00047 30.04445 110.08312 -2.54098 48.72530 9.88707 511.27174 -2.51189 0.12446 1.39422 1.33323 14.02755 -2.09024 0.08413 0.08664 6.57598 6.56564 14.02071 -2.08667 10.72061 39.28039 -0.90668 17.38640 3.52795 182.43447 -0.89631 0.04441 0.49749 0.47573 5.00538 -0.74585 0.03002 0.03092 2.34647 2.34278 5.00294 -0.74458 10.02175 36.71978 -0.84758 16.25301 3.29797 170.54190 -0.83788 0.04152 0.46506 0.44472 4.67909 -0.69723 0.02806 0.02890 2.19351 2.19006 4.67681 -0.69604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.035550 0.009943 0.033062 0.027523 -0.019490 0.191875 0.032988 0.006023 0.002647 0.002654 0.008772 -0.004717 -0.003563 -0.003563 -0.002597 -0.002594 0.008757 -0.004725 -0.014802 0.015717 -0.016146 0.009348 0.042512 0.276362 -0.016164 -0.001674 -0.001977 -0.002002 -0.005100 -0.007501 0.004251 0.004258 0.008851 0.008834 -0.005092 -0.007511 -0.020748 -0.025661 -0.016917 -0.036871 -0.023022 -0.468237 -0.016823 -0.004349 -0.000670 -0.000652 -0.003672 0.012218 -0.000688 -0.000695 -0.006254 -0.006240 -0.003665 0.012236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.014173 0.041422 0.034752 0.043877 -0.013461 0.708055 0.034661 -0.001881 0.002930 0.002931 -0.008776 0.003811 0.003881 0.003887 -0.009862 -0.009861 -0.008779 0.003799 -0.000008 -0.000049 0.026350 -0.000031 0.000003 -0.000505 -0.026442 -0.000015 -0.001959 0.001975 0.010763 0.006937 -0.000365 0.000366 -0.005657 0.005666 -0.010765 -0.006934 0.000003 -0.000053 0.004554 -0.000031 -0.000022 -0.000529 -0.004589 0.000006 -0.002309 0.002294 -0.006390 0.005449 -0.006036 0.006029 0.009970 -0.009982 0.006399 -0.005430 6.0E-4 -0.002 1.0 -0.2536 0.9673 0.0021 0.9673 0.2536 -1.0E-4 -0.0207 -0.0185 0.0393 -2.784 -2.485 5.269 -0.993 -0.887 1.88 -0.929 -0.829 1.758 1 C 13 0.7313 -0.6821 -2.0E-4 7.0E-4 5.0E-4 1.0 0.6821 0.7313 -9.0E-4 -0.0287 -0.0257 0.0544 -3.85 -3.443 7.294 -1.374 -1.229 2.603 -1.284 -1.149 2.433 2 C 13 -0.5193 0.7053 0.4825 -0.0264 -0.5776 0.8159 0.8542 0.411 0.3186 -0.0386 -0.021 0.0596 -5.182 -2.817 7.999 -1.849 -1.005 2.854 -1.729 -0.94 2.668 3 C 13 1.0E-4 6.0E-4 1.0 -0.6313 0.7755 -4.0E-4 0.7755 0.6313 -4.0E-4 -0.0369 -0.0264 0.0632 -4.948 -3.539 8.487 -1.765 -1.263 3.028 -1.65 -1.18 2.831 4 C 13 0.0025 9.0E-4 1.0 0.9791 0.2034 -0.0026 -0.2034 0.9791 -3.0E-4 -0.023 -0.0223 0.0453 -3.089 -2.991 6.08 -1.102 -1.067 2.169 -1.031 -0.998 2.028 5 C 13 0.7279 -0.6857 7.0E-4 -1.0E-4 8.0E-4 1.0 0.6857 0.7279 -5.0E-4 -0.4752 -0.4682 0.9434 -63.767 -62.833 126.6 -22.754 -22.42 45.174 -21.27 -20.959 42.229 6 C 13 -0.5197 0.7047 -0.483 0.0275 0.5789 0.815 0.8539 0.4103 -0.3203 -0.0386 -0.021 0.0596 -5.177 -2.815 7.992 -1.847 -1.004 2.852 -1.727 -0.939 2.666 7 C 13 0.0012 -0.0015 1.0 0.2253 0.9743 0.0012 0.9743 -0.2253 -0.0015 -0.0043 -0.0021 0.0065 -2.32 -1.125 3.445 -0.828 -0.402 1.229 -0.774 -0.375 1.149 8 H 1 -0.2459 0.8593 0.4484 0.5665 -0.2479 0.7859 0.7865 0.4473 -0.4259 -0.004 -0.0014 0.0054 -2.145 -0.722 2.867 -0.765 -0.258 1.023 -0.716 -0.241 0.956 9 H 1 -0.248 0.8622 -0.4418 -0.5646 0.242 0.7891 0.7872 0.4451 0.4268 -0.004 -0.0014 0.0054 -2.145 -0.727 2.872 -0.765 -0.259 1.025 -0.716 -0.242 0.958 10 H 1 -0.1297 0.639 0.7582 0.6044 0.6571 -0.4505 0.7861 -0.3998 0.4715 -0.0109 -0.0088 0.0197 -5.816 -4.691 10.506 -2.075 -1.674 3.749 -1.94 -1.565 3.505 11 H 1 -0.5385 0.8418 -0.038 0.7696 0.473 -0.4289 0.343 0.2602 0.9026 -0.0102 -0.0062 0.0164 -5.434 -3.33 8.764 -1.939 -1.188 3.127 -1.813 -1.111 2.923 12 H 1 0.6623 -0.5366 -0.5229 0.7015 0.1991 0.6843 0.2631 0.82 -0.5083 -0.0064 -0.0028 0.0092 -3.425 -1.503 4.929 -1.222 -0.536 1.759 -1.143 -0.502 1.644 13 H 1 0.6629 -0.5363 0.5224 0.7008 0.1988 -0.6851 0.2636 0.8203 0.5076 -0.0064 -0.0028 0.0092 -3.425 -1.504 4.929 -1.222 -0.537 1.759 -1.142 -0.502 1.644 14 H 1 0.1833 -0.3619 0.914 0.8713 0.4904 0.0195 -0.4553 0.7928 0.4052 -0.0113 -0.0083 0.0196 -6.048 -4.415 10.463 -2.158 -1.575 3.734 -2.017 -1.473 3.49 15 H 1 -0.1832 0.3626 0.9138 0.8712 0.4905 -0.0199 -0.4554 0.7924 -0.4058 -0.0113 -0.0083 0.0196 -6.049 -4.415 10.464 -2.158 -1.575 3.734 -2.018 -1.473 3.491 16 H 1 0.1299 -0.6389 0.7583 0.6048 0.6571 0.45 0.7857 -0.4001 -0.4718 -0.0109 -0.0088 0.0197 -5.816 -4.69 10.506 -2.075 -1.674 3.749 -1.94 -1.564 3.505 17 H 1 3.49992382e-01 2.95615979e-01 -1.52683771e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004678877 0.000230668 -0.000188188 0.004257470 0.002136408 0.000394266 0.001204141 -0.001804297 -0.009548686 0.004481630 0.007320545 0.001373798 -0.008109066 0.002218075 0.000768510 -0.002746136 -0.000574924 -0.000036500 0.001927259 -0.005506627 0.007851188 -0.002780931 0.005704659 0.001332786 -0.002105490 -0.001982100 -0.005493844 -0.001732838 -0.004047391 0.004372391 -0.002858669 0.006126566 0.002854018 0.001194041 -0.003968033 0.006011342 -0.001652811 -0.002782142 -0.005919339 -0.001237609 -0.004974643 0.004380728 0.004103428 -0.002969119 0.004880526 0.003675432 -0.000672119 -0.005946388 -0.002977326 0.006723085 0.000114173 0.000678599 -0.001178610 -0.007200781 0.009548686 0.004116141 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7534 0.7534 open 1 1 1 -272.987844724838 -272.987845905915 -0.000001181077 -272.987845964806 -0.000000058891 -272.987845978341 -0.000000013535 -272.987845979479 -0.000000001138 -272.987845979588 -0.000000000109 -272.987845979616 -0.000000000028 -272.987845979619 -0.000000000003 -272.987845980 8 0.7534 2.696024881399e+02 -1.254637343514e+03 3.997434116307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429250 LenY= 2147403209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7534 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.02779 0.09845 -0.00268 0.04400 0.00828 0.45309 -0.00268 -0.00002 0.00030 0.00030 0.00321 -0.00048 0.00006 0.00006 0.00147 0.00147 0.00321 -0.00048 31.23901 110.68196 -3.01620 49.46863 9.30982 509.36400 -3.01278 -0.07394 1.34571 1.33230 14.33018 -2.14963 0.26386 0.26379 6.55335 6.55306 14.32945 -2.14906 11.14686 39.49408 -1.07626 17.65164 3.32198 181.75374 -1.07504 -0.02638 0.48018 0.47540 5.11337 -0.76704 0.09415 0.09413 2.33840 2.33829 5.11310 -0.76684 10.42021 36.91953 -1.00610 16.50096 3.10542 169.90554 -1.00496 -0.02466 0.44888 0.44441 4.78003 -0.71704 0.08802 0.08799 2.18596 2.18586 4.77979 -0.71685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.036374 0.009568 0.033423 0.026081 -0.019146 0.189180 0.033413 0.005993 0.002585 0.002587 0.008626 -0.004727 -0.003563 -0.003563 -0.002468 -0.002467 0.008623 -0.004728 -0.015201 0.015727 -0.016481 0.010057 0.042286 0.280088 -0.016484 -0.001640 -0.001949 -0.001957 -0.005022 -0.007432 0.004309 0.004310 0.008600 0.008599 -0.005022 -0.007433 -0.021173 -0.025295 -0.016943 -0.036138 -0.023140 -0.469268 -0.016929 -0.004353 -0.000636 -0.000631 -0.003603 0.012158 -0.000746 -0.000747 -0.006132 -0.006132 -0.003601 0.012161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.014429 0.040927 0.034951 0.043010 -0.013518 0.709223 0.034939 -0.001871 0.002949 0.002949 -0.008682 0.003727 0.003785 0.003785 -0.009828 -0.009828 -0.008681 0.003725 -0.000004 -0.000004 0.026331 -0.000006 0.000000 -0.000058 -0.026344 -0.000004 -0.001969 0.001974 0.010651 0.006823 -0.000381 0.000381 -0.005672 0.005673 -0.010651 -0.006822 0.000000 -0.000004 0.004350 -0.000005 -0.000001 -0.000062 -0.004356 0.000002 -0.002339 0.002334 -0.006315 0.005391 -0.005909 0.005908 0.009853 -0.009853 0.006317 -0.005389 2.0E-4 -5.0E-4 1.0 -0.2523 0.9676 6.0E-4 0.9676 0.2523 -1.0E-4 -0.0212 -0.019 0.0401 -2.841 -2.545 5.386 -1.014 -0.908 1.922 -0.948 -0.849 1.797 1 C 13 0.7332 -0.6801 -1.0E-4 1.0E-4 0.0 1.0 0.6801 0.7332 -1.0E-4 -0.0284 -0.0253 0.0537 -3.81 -3.394 7.205 -1.36 -1.211 2.571 -1.271 -1.132 2.403 2 C 13 -0.5167 0.7107 0.4773 -0.0294 -0.5719 0.8198 0.8556 0.4096 0.3164 -0.039 -0.0209 0.0599 -5.229 -2.807 8.037 -1.866 -1.002 2.868 -1.744 -0.936 2.681 3 C 13 1.0E-4 1.0E-4 1.0 -0.6391 0.7691 -0.0 0.7691 0.6391 -1.0E-4 -0.0361 -0.0257 0.0618 -4.849 -3.446 8.295 -1.73 -1.23 2.96 -1.618 -1.149 2.767 4 C 13 -0.0 0.0 1.0 0.9786 0.2058 0.0 -0.2058 0.9786 -0.0 -0.0231 -0.022 0.0451 -3.105 -2.951 6.056 -1.108 -1.053 2.161 -1.036 -0.984 2.02 5 C 13 0.7294 -0.6841 0.0 0.0 1.0E-4 1.0 0.6841 0.7294 -1.0E-4 -0.476 -0.4693 0.9453 -63.881 -62.971 126.852 -22.794 -22.47 45.264 -21.308 -21.005 42.313 6 C 13 -0.5168 0.7107 -0.4773 0.0296 0.5721 0.8197 0.8556 0.4095 -0.3167 -0.039 -0.0209 0.0599 -5.229 -2.807 8.036 -1.866 -1.002 2.867 -1.744 -0.936 2.681 7 C 13 3.0E-4 -5.0E-4 1.0 0.2259 0.9741 5.0E-4 0.9741 -0.2259 -4.0E-4 -0.0044 -0.0021 0.0064 -2.323 -1.107 3.429 -0.829 -0.395 1.224 -0.775 -0.369 1.144 8 H 1 -0.2498 0.8587 0.4474 0.5725 -0.2417 0.7834 0.7809 0.4519 -0.4313 -0.004 -0.0014 0.0054 -2.148 -0.722 2.87 -0.766 -0.258 1.024 -0.716 -0.241 0.957 9 H 1 -0.2503 0.8596 -0.4455 -0.572 0.2399 0.7844 0.7811 0.4512 0.4316 -0.004 -0.0014 0.0054 -2.148 -0.723 2.871 -0.766 -0.258 1.025 -0.716 -0.241 0.958 10 H 1 -0.132 0.6371 0.7594 0.6049 0.6587 -0.4474 0.7853 -0.4003 0.4723 -0.0108 -0.0087 0.0195 -5.737 -4.645 10.382 -2.047 -1.657 3.704 -1.914 -1.549 3.463 11 H 1 -0.5381 0.842 -0.039 0.7714 0.4732 -0.4255 0.3398 0.2591 0.9041 -0.0101 -0.0062 0.0163 -5.369 -3.31 8.68 -1.916 -1.181 3.097 -1.791 -1.104 2.895 12 H 1 0.6685 -0.5304 -0.5213 0.6964 0.2005 0.6891 0.2609 0.8237 -0.5034 -0.0063 -0.0029 0.0091 -3.345 -1.521 4.865 -1.194 -0.543 1.736 -1.116 -0.507 1.623 13 H 1 0.6685 -0.5303 0.5213 0.6964 0.2004 -0.6891 0.261 0.8238 0.5033 -0.0063 -0.0029 0.0091 -3.345 -1.521 4.866 -1.193 -0.543 1.736 -1.116 -0.507 1.623 14 H 1 0.1853 -0.3626 0.9133 0.8683 0.4956 0.0205 -0.4601 0.7893 0.4067 -0.0112 -0.0082 0.0194 -5.973 -4.381 10.354 -2.131 -1.563 3.695 -1.992 -1.461 3.454 15 H 1 -0.1853 0.3626 0.9133 0.8683 0.4956 -0.0206 -0.4601 0.7892 -0.4067 -0.0112 -0.0082 0.0194 -5.973 -4.381 10.354 -2.131 -1.563 3.695 -1.992 -1.461 3.454 16 H 1 0.132 -0.6371 0.7594 0.605 0.6587 0.4474 0.7852 -0.4004 -0.4724 -0.0108 -0.0087 0.0195 -5.737 -4.645 10.382 -2.047 -1.657 3.704 -1.914 -1.549 3.463 17 H 1 PT773.400S Tue Apr 23 17:08:43 2024 -10.31723 -10.31020 -10.29771 -10.29475 -10.29474 -10.29449 -10.29260 -1.00391 -0.83355 -0.81810 -0.75451 -0.73382 -0.63103 -0.61143 -0.55870 -0.54735 -0.52821 -0.51129 -0.48526 -0.45381 -0.45002 -0.44227 -0.40477 -0.40071 -0.39415 -0.37952 -0.27813 0.13006 0.16215 0.17236 0.17590 0.20140 0.20202 0.21152 0.21674 0.22451 0.24643 0.25085 0.26799 0.26876 0.28358 0.29142 0.30269 0.31615 0.36157 0.39119 0.48396 0.49650 0.49998 0.50729 0.54832 0.56709 0.58607 0.61975 0.64011 0.67088 0.67349 0.69387 0.70220 0.71947 0.72010 0.73339 0.73582 0.75904 0.76002 0.76130 0.76627 0.76755 0.78029 0.78981 0.79713 0.80965 0.81194 0.81830 0.83115 0.86347 0.95933 0.96495 0.99468 1.02387 1.06663 1.10683 1.13021 1.25471 1.30673 1.31370 1.36568 1.40646 1.43620 1.55170 1.58468 1.61995 1.63234 1.63481 1.66438 1.71076 1.73245 1.74239 1.75159 1.79946 1.80407 1.80447 1.84788 1.85697 1.87035 1.88011 1.89370 1.90307 1.93611 1.93656 1.95805 1.99303 1.99739 2.01524 2.03638 2.06741 2.11041 2.12291 2.13044 2.13639 2.17797 2.18367 2.22929 2.25406 2.31490 2.36754 2.38270 2.41609 2.46356 2.48605 2.49361 2.54459 2.54802 2.57463 2.59937 2.65347 2.66227 2.74205 2.75580 2.80577 2.89002 2.92731 2.93226 2.95748 2.96501 2.96869 3.00054 3.01123 3.03469 3.06260 3.14312 3.16715 3.17259 -10.31613 -10.29770 -10.29682 -10.29449 -10.29449 -10.29448 -10.29206 -0.99432 -0.82917 -0.81346 -0.75184 -0.72685 -0.62689 -0.60010 -0.55649 -0.54608 -0.50853 -0.50710 -0.47701 -0.45100 -0.44867 -0.43863 -0.40137 -0.39522 -0.38229 -0.37512 0.02457 0.13067 0.16308 0.17291 0.17703 0.20274 0.20281 0.21256 0.21837 0.22594 0.25168 0.25434 0.26910 0.27182 0.28540 0.29573 0.31403 0.31859 0.37393 0.39585 0.48531 0.49819 0.50193 0.51018 0.56219 0.57759 0.60553 0.62449 0.65419 0.67480 0.67761 0.69784 0.70642 0.72287 0.72640 0.73657 0.73823 0.76082 0.76257 0.76315 0.76797 0.76810 0.78186 0.79289 0.79914 0.81414 0.81446 0.81902 0.83554 0.86652 0.96077 0.97066 1.00265 1.02479 1.06736 1.10883 1.13583 1.26360 1.31109 1.31421 1.36719 1.40903 1.43707 1.55893 1.58637 1.62052 1.63361 1.63723 1.66815 1.72139 1.73346 1.75466 1.75622 1.80092 1.80569 1.81863 1.85006 1.85765 1.87269 1.88295 1.89621 1.90512 1.93877 1.93956 1.95968 1.99602 1.99904 2.01795 2.03903 2.07731 2.11333 2.13013 2.14034 2.14867 2.18059 2.18568 2.23920 2.25668 2.32467 2.37410 2.38864 2.42099 2.47054 2.48858 2.49549 2.55286 2.55294 2.58435 2.60448 2.66735 2.66779 2.74746 2.76086 2.81361 2.89629 2.93526 2.94098 2.96002 2.96870 2.96946 3.00444 3.01457 3.03586 3.06494 3.14606 3.16941 3.17606 2-A. 3.44660070e-01 2.92708441e-01 -9.05685675e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8760 0.7440 -0.0000 1.1493 -45.6666 -45.2954 -43.4933 -2.1574 0.0003 0.0002 -0.8482 -0.4770 1.3252 -2.1574 0.0003 0.0002 4.0867 1.4601 0.0010 5.1972 3.2890 -0.0004 -0.3491 2.5128 -0.0013 -0.0001 -478.7470 -263.3588 -186.3801 -9.7381 -0.0001 -8.7160 -0.0008 0.0041 0.0013 -125.6522 -107.8110 -73.7840 0.0012 -0.0026 -1.2508 (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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -272.987846 0.75335 0. 0.750009 7.515E-9 2.873E-5 -0.9418781,-0.0205818,0.9624599,-1.5257401,-0.2479266,-0.1533386 C01 [X(C7H11)] -0.3717343 -0.2544328 -0.0393237 -0.000010530 -0.000004930 -0.000002860 -0.000026682 0.000091001 0.000029190 0.000001065 -0.000059594 0.000065487 0.000074157 -0.000008656 -0.000001791 -0.000030356 -0.000083465 -0.000018882 -0.000029198 0.000021064 0.000005664 -0.000004471 -0.000026329 -0.000091122 -0.000000648 -0.000002772 0.000002344 0.000010953 0.000012490 0.000009352 0.000008666 0.000010816 -0.000009306 0.000011862 -0.000007288 0.000008109 -0.000001367 0.000007895 0.000018635 -0.000001744 0.000016210 0.000001997 -0.000002071 0.000016025 0.000004634 -0.000003802 0.000004033 0.000002242 -0.000003536 0.000003478 0.000000220 0.000011218 -0.000003561 -0.000010474 -0.000003515 0.000013584 -0.000013440 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9903,-.0569,.0666;-.4841,.0728,.0345;.3131,.6885,1.2285;.3415,-1.1978,-.2679;1.7834,-.5896,-.1957;1.3583,.8324,.1231;.2305,1.1326,-.8633;-2.4697,.9082,.2896;-2.3711,-.4112,-.9044;-2.3022,-.7795,.8374;-.1182,1.6437,1.5615;.5402,.0418,2.0902;.1013,-1.6153,-1.2583;.1701,-1.985,.4829;2.397,-1.042,.5965;2.3281,-.6717,-1.1471;-.2093,2.1338,-.7465;.3815,.895,-1.9278; Gaussian 16 GINC-N1091 HUILINGS Title Card Required ES64L-G16RevA.03 48 C1[X(C7H11)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9903,-.0569,.0666;-.4841,.0728,.0345;.3131,.6885,1.2285;.3415,-1.1978,-.2679;1.7833,-.5896,-.1957;1.3583,.8324,.1231;.2305,1.1326,-.8633;-2.4697,.9082,.2896;-2.3711,-.4112,-.9044;-2.3022,-.7795,.8374;-.1182,1.6437,1.5615;.5402,.0418,2.0902;.1013,-1.6153,-1.2583;.1701,-1.985,.4829;2.397,-1.042,.5965;2.3281,-.6717,-1.1471;-.2093,2.1338,-.7465;.3815,.895,-1.9278; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940562.1.pod_smp.q/Gau-9456.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 2 8 9 10 3 4 7 6 11 12 5 13 14 6 15 16 7 17 18 1.512 1.1004 1.1016 1.1016 1.5621 1.5452 1.5621 1.5281 1.0997 1.101 1.5665 1.1013 1.1013 1.518 1.0994 1.0994 1.5281 1.0997 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 11 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 2 2 2 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 4 7 4 7 7 6 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 7 7 6 17 18 17 18 18 111.2874 110.6881 110.6836 108.0651 108.0646 107.928 121.7327 117.7684 121.7411 101.5918 86.4716 101.592 80.4051 111.9386 118.1645 113.92 118.7119 110.7348 99.4125 111.7873 111.7882 112.9189 112.9185 107.9451 96.6431 112.7783 112.7779 112.9821 112.9811 108.4352 104.7825 88.8896 104.7826 80.4053 111.9387 118.1664 113.9198 118.711 110.734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 3 4 7 3 4 7 6 11 12 6 11 12 6 11 12 5 13 14 5 13 14 5 13 14 6 17 18 6 17 18 6 17 18 5 7 5 7 5 7 6 15 16 6 15 16 6 15 16 3 7 3 7 3 7 2 17 18 2 17 18 53.703 -179.9543 -53.6019 173.8937 -59.7636 66.5887 -66.484 59.8586 -173.789 -160.8937 -48.8554 81.5802 65.789 177.8273 -51.7371 -35.3312 76.7072 -152.8573 -179.9939 60.5755 -60.5633 -44.368 -163.7986 75.0626 44.3681 -75.0625 163.7987 160.8863 48.848 -81.5884 35.331 -76.7072 152.8564 -65.7889 -177.8271 51.7365 -68.8333 36.1668 -178.6818 -73.6817 48.1168 153.1169 0.0 118.3748 -118.3735 118.5915 -123.0336 0.218 -118.5924 -0.2176 123.0341 46.4019 -46.4014 -71.8132 -164.6165 164.6161 71.8128 -36.1671 73.6816 -153.1195 68.833 178.6817 -48.1194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00532 0.01777 0.01862 0.02307 0.02550 0.02659 0.03866 0.04034 0.04180 0.04382 0.04426 0.04500 0.04608 0.04674 0.05163 0.05319 0.05351 0.05499 0.06190 0.07359 0.08021 0.08962 0.09296 0.10547 0.12149 0.13139 0.14257 0.14316 0.17042 0.17931 0.20534 0.22336 0.23714 0.26002 0.29423 0.31761 0.33789 0.34035 0.34138 0.34144 0.34255 0.34291 0.34335 0.34458 0.34546 0.34596 0.34696 Angle between quadratic step and forces= 66.47 degrees. 1 2 0.00031604 0.00000013 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A36 A37 A38 A39 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.85731 2.07944 2.08171 2.08171 2.95194 2.91995 2.95192 2.88777 2.07815 2.08067 2.96030 2.08120 2.08120 2.86852 2.07762 2.07763 2.88778 2.07815 2.08067 1.94233 1.93187 1.93179 1.88609 1.88608 1.88370 2.12464 2.05545 2.12478 1.77311 1.50921 1.77312 1.40333 1.95370 2.06236 1.98828 2.07191 1.93269 1.73507 1.95106 1.95107 1.97081 1.97080 1.88400 1.68674 1.96835 1.96835 1.97191 1.97189 1.89255 1.82880 1.55142 1.82880 1.40334 1.95370 2.06239 1.98828 2.07190 1.93267 0.93730 -3.14080 -0.93553 3.03502 -1.04307 1.16219 -1.16037 1.04473 -3.03319 -2.80813 -0.85269 1.42384 1.14823 3.10367 -0.90298 -0.61665 1.33879 -2.66786 -3.14149 1.05724 -1.05703 -0.77437 -2.85882 1.31009 0.77437 -1.31009 2.85883 2.80800 0.85256 -1.42399 0.61664 -1.33879 2.66785 -1.14823 -3.10367 0.90297 -1.20137 0.63123 -3.11859 -1.28599 0.83980 2.67239 -0.00000 2.06603 -2.06601 2.06981 -2.14734 0.00381 -2.06983 -0.00380 2.14735 0.80987 -0.80986 -1.25338 -2.87310 2.87309 1.25337 -0.63123 1.28599 -2.67244 1.20136 3.11858 -0.83984 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00024 -0.00002 0.00013 -0.00001 0.00001 -0.00031 -0.00003 -0.00003 0.00014 -0.00001 -0.00001 0.00012 -0.00001 0.00001 0.00013 -0.00014 -0.00007 0.00002 0.00003 0.00003 0.00023 -0.00022 0.00008 -0.00016 0.00030 -0.00016 -0.00012 0.00009 0.00014 -0.00004 0.00008 -0.00013 0.00010 -0.00013 -0.00014 0.00000 0.00001 0.00014 -0.00008 0.00010 0.00011 -0.00011 -0.00009 0.00006 -0.00005 0.00020 -0.00005 -0.00012 0.00009 0.00011 -0.00004 0.00009 -0.00011 -0.00055 -0.00081 -0.00124 -0.00054 -0.00080 -0.00123 -0.00063 -0.00089 -0.00132 -0.00023 -0.00031 -0.00027 0.00007 -0.00002 0.00002 0.00017 0.00008 0.00013 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00012 0.00012 0.00012 0.00013 0.00036 0.00044 0.00041 -0.00017 -0.00008 -0.00011 -0.00007 0.00002 -0.00001 -0.00020 -0.00020 -0.00025 -0.00025 -0.00009 -0.00009 0.00000 -0.00013 0.00011 -0.00009 -0.00022 0.00002 0.00010 -0.00003 0.00021 0.00009 -0.00010 0.00006 -0.00013 0.00014 -0.00005 0.00020 0.00025 0.00013 0.00020 0.00025 0.00013 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00024 -0.00002 0.00013 -0.00001 0.00001 -0.00031 -0.00003 -0.00003 0.00014 -0.00001 -0.00001 0.00012 -0.00001 0.00001 0.00013 -0.00014 -0.00007 0.00002 0.00003 0.00003 0.00023 -0.00022 0.00008 -0.00016 0.00030 -0.00016 -0.00012 0.00009 0.00014 -0.00004 0.00008 -0.00013 0.00010 -0.00013 -0.00014 0.00000 0.00001 0.00014 -0.00008 0.00010 0.00011 -0.00011 -0.00009 0.00006 -0.00005 0.00020 -0.00005 -0.00012 0.00009 0.00011 -0.00004 0.00009 -0.00011 -0.00055 -0.00081 -0.00124 -0.00054 -0.00080 -0.00123 -0.00063 -0.00089 -0.00132 -0.00023 -0.00031 -0.00027 0.00007 -0.00002 0.00002 0.00017 0.00008 0.00013 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00012 0.00012 0.00012 0.00013 0.00036 0.00044 0.00041 -0.00017 -0.00008 -0.00011 -0.00007 0.00002 -0.00001 -0.00020 -0.00020 -0.00025 -0.00025 -0.00009 -0.00009 0.00000 -0.00013 0.00011 -0.00009 -0.00022 0.00002 0.00010 -0.00003 0.00021 0.00009 -0.00010 0.00006 -0.00013 0.00014 -0.00005 0.00020 0.00025 0.00013 0.00020 0.00025 0.00013 2.85729 2.07942 2.08167 2.08167 2.95190 2.92019 2.95190 2.88790 2.07815 2.08068 2.96000 2.08117 2.08117 2.86866 2.07761 2.07761 2.88790 2.07815 2.08068 1.94246 1.93173 1.93173 1.88611 1.88611 1.88373 2.12486 2.05522 2.12486 1.77295 1.50951 1.77295 1.40322 1.95379 2.06250 1.98824 2.07199 1.93256 1.73518 1.95093 1.95093 1.97081 1.97081 1.88413 1.68666 1.96845 1.96845 1.97180 1.97180 1.89261 1.82875 1.55162 1.82875 1.40322 1.95379 2.06250 1.98824 2.07199 1.93256 0.93674 3.14158 -0.93677 3.03448 -1.04387 1.16097 -1.16100 1.04384 -3.03451 -2.80835 -0.85300 1.42357 1.14830 3.10365 -0.90296 -0.61648 1.33887 -2.66774 3.14159 1.05713 -1.05713 -0.77449 -2.85896 1.30997 0.77449 -1.30997 2.85896 2.80835 0.85300 -1.42357 0.61648 -1.33887 2.66774 -1.14830 -3.10365 0.90296 -1.20156 0.63103 -3.11883 -1.28624 0.83971 2.67231 0.00000 2.06590 -2.06590 2.06973 -2.14756 0.00383 -2.06972 -0.00383 2.14756 0.80996 -0.80996 -1.25332 -2.87323 2.87323 1.25332 -0.63103 1.28624 -2.67230 1.20156 3.11883 -0.83971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001439 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.303676e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 2 8 9 10 3 4 7 6 11 12 5 13 14 6 15 16 7 17 18 1.512 1.1004 1.1016 1.1016 1.5621 1.5452 1.5621 1.5281 1.0997 1.101 1.5665 1.1013 1.1013 1.518 1.0994 1.0994 1.5281 1.0997 1.101 -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 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 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 11 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 2 2 2 6 6 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 4 7 4 7 7 6 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 7 7 6 17 18 17 18 18 111.2874 110.6881 110.6836 108.0651 108.0646 107.928 121.7327 117.7684 121.7411 101.5918 86.4716 101.592 80.4051 111.9386 118.1645 113.92 118.7119 110.7348 99.4125 111.7873 111.7882 112.9189 112.9185 107.9451 96.6431 112.7783 112.7779 112.9821 112.9811 108.4352 104.7825 88.8896 104.7826 80.4053 111.9387 118.1664 113.9198 118.711 110.734 -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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 3 4 7 3 4 7 3 4 7 6 11 12 6 11 12 6 11 12 5 13 14 5 13 14 5 13 14 6 17 18 6 17 18 6 17 18 5 7 5 7 5 7 6 15 16 6 15 16 6 15 16 3 7 3 7 3 7 2 17 18 2 17 53.703 180.0457 -53.6019 173.8937 -59.7636 66.5887 -66.484 59.8586 -173.789 -160.8937 -48.8554 81.5802 65.789 177.8273 -51.7371 -35.3312 76.7072 -152.8573 180.0061 60.5755 -60.5633 -44.368 -163.7986 75.0626 44.3681 -75.0625 163.7987 160.8863 48.848 -81.5884 35.331 -76.7072 152.8564 -65.7889 -177.8271 51.7365 -68.8333 36.1668 -178.6818 -73.6817 48.1168 153.1169 0.0 118.3748 -118.3735 118.5915 -123.0336 0.218 -118.5924 -0.2176 123.0341 46.4019 -46.4014 -71.8132 -164.6165 164.6161 71.8128 -36.1671 73.6816 -153.1195 68.833 178.6817 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 160 A 153 A 153 252 160 27 26 312.3148120859 18 18 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0112143226 0.000000 1.512022 0.000000 2.685315 1.562101 0.000000 2.617395 1.545172 2.407848 0.000000 3.820037 2.373452 2.413117 1.566525 0.000000 3.465131 1.994896 1.528141 2.303989 1.517957 0.000000 2.685416 1.562091 2.140079 2.407844 2.413121 1.528146 0.000000 1.100390 2.169136 2.945084 3.556480 4.535062 3.832374 2.944571 0.000000 1.101593 2.162541 3.600502 2.895236 4.218280 4.063407 3.025481 1.782177 0.000000 1.101592 2.162486 3.024525 2.895864 4.218443 4.063028 3.600445 1.782171 1.781600 0.000000 2.937884 2.221071 1.099712 3.410533 3.419173 2.215253 2.502512 2.772733 3.921601 3.341567 0.000000 3.241587 2.296976 1.101045 2.671447 2.677560 2.272472 3.163770 3.612750 4.201051 3.213029 1.810812 0.000000 2.925488 2.205380 3.396469 1.101321 2.238443 3.078878 2.779158 3.920903 2.772696 3.296532 4.315090 3.761774 0.000000 2.925416 2.205392 2.779173 1.101322 2.238439 3.078882 3.396470 3.921231 3.295342 2.773308 3.796564 2.613125 1.781356 0.000000 4.527598 3.139982 2.781417 2.235258 1.099432 2.194574 3.399086 5.251806 5.038415 4.712718 3.803935 2.617904 3.006526 2.421070 0.000000 4.527640 3.139968 3.399074 2.235252 1.099432 2.194562 2.781404 5.251556 4.712725 5.038843 4.322243 3.766433 2.421069 3.006521 1.783814 0.000000 2.937986 2.221063 2.502511 3.410530 3.419176 2.215256 1.099712 2.772132 3.342930 3.921197 2.361220 3.603501 3.796550 4.315094 4.322256 3.803920 0.000000 3.241783 2.296989 3.163775 2.671468 2.677569 2.272467 1.101045 3.611974 3.214145 4.201498 3.603502 4.110670 2.613142 3.761798 3.766442 2.617888 1.810803 0.000000 C7H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1153,.3373,0;.6274,.0681,-.0001;-.0409,-.853,1.07;-.3244,1.2853,-.0001;-1.6996,.5351,0;-1.1318,-.8726,.0001;-.041,-.8531,-1.07;2.6909,-.6005,-.0008;2.4059,.9173,-.8903;2.406,.9158,.8913;.4924,-1.8083,1.1806;-.2741,-.4204,2.0553;-.1804,1.9168,-.8908;-.1803,1.9169,.8906;-2.304,.7543,.892;-2.304,.7542,-.8918;.4923,-1.8084,-1.1806;-.2744,-.4206,-2.0553; 4.5008251 2.7503047 2.4200762 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -272.987845979616 -272.987845980 1 0.7534 2.696024886525e+02 -1.254637341535e+03 3.997434091395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429250 LenY= 2147403209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7534 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5316 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=285502858. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.18D-14 1.75D-09 XBig12= 5.29D+01 1.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.18D-14 1.75D-09 XBig12= 4.45D+00 4.03D-01. 54 vectors produced by pass 2 Test12= 1.18D-14 1.75D-09 XBig12= 1.18D-01 7.68D-02. 54 vectors produced by pass 3 Test12= 1.18D-14 1.75D-09 XBig12= 1.43D-03 6.42D-03. 54 vectors produced by pass 4 Test12= 1.18D-14 1.75D-09 XBig12= 1.39D-05 5.63D-04. 54 vectors produced by pass 5 Test12= 1.18D-14 1.75D-09 XBig12= 1.45D-07 4.70D-05. 54 vectors produced by pass 6 Test12= 1.18D-14 1.75D-09 XBig12= 1.02D-09 3.40D-06. 24 vectors produced by pass 7 Test12= 1.18D-14 1.75D-09 XBig12= 6.53D-12 2.98D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 1.75D-09 XBig12= 4.13D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 405 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.51 Bohr**3. 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