Gaussian 09 GINC-KIMIK2131 CBGUSER 000074691 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14613.inp" -scrdir="/scratch/" chk=000074691.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074691 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 11 25 26 3 4 6 5 9 7 10 8 12 11 16 8 17 18 14 19 13 20 13 15 21 22 15 23 24 1.4108 1.0113 1.0113 1.4399 1.4193 1.4174 1.4194 1.4176 1.3973 1.4054 1.3972 1.4054 1.3975 1.0879 1.3909 1.0885 1.0885 1.3974 1.0868 1.3915 1.0887 1.3862 1.3915 1.0886 1.0867 1.3862 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 11 11 25 3 3 4 2 2 5 2 2 7 3 3 8 2 2 11 4 4 8 5 5 7 3 3 14 4 4 13 1 1 6 5 5 15 10 10 11 9 9 15 12 12 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 26 4 6 6 5 9 9 7 10 10 8 12 12 11 16 16 8 17 17 7 18 18 14 19 19 13 20 20 6 13 13 15 21 21 11 22 22 15 23 23 14 24 24 120.0736 120.0188 119.9073 119.2089 124.1176 116.6735 119.181 124.1485 116.6706 119.9346 120.584 119.4813 119.9429 120.5809 119.4762 122.1652 120.3726 117.4622 120.8604 120.6934 118.4461 120.8721 120.6875 118.4403 122.167 121.1688 116.6642 121.0264 120.5309 118.4427 119.9663 120.0492 119.9845 121.0208 120.5408 118.4385 119.5664 119.4596 120.974 119.9804 119.9174 120.1022 119.5804 120.1588 120.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 25 25 26 26 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 7 7 3 3 12 12 3 3 8 8 2 2 16 16 4 4 17 17 3 3 19 19 4 4 20 20 1 1 6 6 5 5 21 21 9 9 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 8 8 8 8 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 6 13 6 13 5 9 5 9 7 10 7 10 11 16 11 16 8 12 8 12 14 19 14 19 8 17 8 17 13 20 13 20 7 18 7 18 15 21 15 21 1 13 1 13 5 18 5 18 15 23 15 23 11 22 11 22 10 22 10 22 14 24 14 24 12 24 12 24 0.119 -179.9232 179.9178 -0.1244 -0.0046 180.0 -179.9997 0.0049 0.0142 -179.9905 -179.9903 0.0049 179.9901 -0.0234 -0.0051 179.9813 -0.0002 179.9904 179.9956 -0.0139 180.0 0.0062 0.0045 -179.9893 -0.0192 179.9941 179.9854 -0.0012 -0.0001 -179.9939 179.9952 0.0014 -0.0046 179.9953 -179.9953 0.0046 0.0096 -179.9892 -179.9998 0.0014 179.9582 0.0003 -0.0287 -179.9865 0.0145 -179.9854 -179.9986 0.0015 0.0095 180.0 -179.9964 -0.0059 -0.0049 -179.9908 179.9891 0.0031 -179.953 0.0327 0.0047 179.9904 0.0048 -179.9972 -179.9964 0.0016 -0.0142 179.9878 179.9954 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5903 LenP2D= 20478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.53D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01548 0.01549 0.01742 0.01778 0.01817 0.01932 0.01947 0.01980 0.01989 0.01996 0.01997 0.02061 0.02077 0.02106 0.02110 0.02142 0.02155 0.02177 0.02190 0.02200 0.02201 0.02238 0.02239 0.11724 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16079 0.16150 0.21998 0.22296 0.22640 0.22831 0.23542 0.23770 0.24566 0.24981 0.25000 0.25876 0.34960 0.34978 0.34981 0.34998 0.35103 0.35198 0.35274 0.35311 0.35341 0.36974 0.37707 0.39292 0.40620 0.40979 0.42307 0.43379 0.44207 0.44829 0.45153 0.45362 0.45560 0.45731 0.45756 0.46014 0.46142 0.46961 0.47367 0.49953 RFO step: Lambda=-1.30933053D-06. 1 2 0.00100027 0.00000034 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A40 A41 A42 A43 A44 A45 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 D64 D65 D66 D67 D68 2.63815 1.91923 1.91876 2.77591 2.72988 2.68939 2.73080 2.69996 2.72637 2.70045 2.73246 2.70228 2.67126 2.07043 2.61196 2.07291 2.07176 2.64963 2.06893 2.63451 2.07272 2.71195 2.64487 2.07291 2.07278 2.69181 2.07060 2.07043 2.11092 2.10811 2.06416 2.07074 2.14170 2.07074 2.08152 2.14326 2.05841 2.09786 2.07521 2.11012 2.09428 2.08615 2.10275 2.12497 2.09491 2.06331 2.11532 2.06476 2.10311 2.10666 2.06839 2.10814 2.12265 2.09241 2.06812 2.12426 2.06960 2.08932 2.11479 2.08947 2.07893 2.11531 2.06864 2.09924 2.09225 2.10378 2.08715 2.09795 2.09247 2.09277 2.08589 2.10138 2.09591 0.00062 -3.14110 3.14102 -0.00070 0.00000 -3.14159 -3.14158 0.00002 0.00000 3.14159 3.14158 -0.00001 -3.14159 -0.00002 0.00002 3.14159 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14146 0.00000 -0.00011 -3.14157 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00002 -3.14156 -3.14158 0.00002 -3.14149 0.00010 -0.00002 3.14157 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00015 -0.00003 0.00003 0.00017 -0.00020 0.00028 -0.00020 0.00024 -0.00006 0.00019 -0.00002 0.00012 -0.00007 -0.00010 0.00014 -0.00005 -0.00006 0.00002 -0.00011 -0.00003 -0.00006 -0.00010 -0.00001 -0.00005 -0.00001 -0.00006 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00017 -0.00015 -0.00005 0.00017 -0.00012 0.00010 0.00013 -0.00023 0.00010 0.00013 -0.00023 0.00002 0.00002 -0.00005 -0.00007 0.00004 0.00003 -0.00006 0.00002 0.00004 0.00002 0.00007 -0.00008 -0.00006 0.00011 -0.00005 0.00003 -0.00010 0.00007 -0.00004 0.00009 -0.00005 -0.00002 0.00005 -0.00003 0.00002 0.00004 -0.00007 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00006 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00007 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00009 0.00002 0.00008 -0.00010 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00004 -0.00005 -0.00002 -0.00005 0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 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 0.00023 -0.00004 0.00007 0.00042 -0.00058 0.00059 -0.00059 0.00054 -0.00004 0.00044 0.00010 0.00028 -0.00020 -0.00027 0.00018 -0.00015 -0.00016 -0.00001 -0.00028 -0.00016 -0.00015 -0.00006 -0.00008 -0.00014 -0.00002 -0.00007 -0.00009 -0.00007 0.00034 0.00000 -0.00034 -0.00016 0.00058 -0.00042 -0.00023 0.00059 -0.00037 0.00047 0.00047 -0.00094 0.00046 0.00048 -0.00095 0.00007 0.00015 -0.00022 -0.00027 -0.00010 0.00037 -0.00028 -0.00015 0.00042 0.00003 0.00033 -0.00036 -0.00024 0.00049 -0.00025 0.00025 -0.00042 0.00017 -0.00022 0.00043 -0.00021 -0.00005 0.00044 -0.00038 0.00011 0.00036 -0.00047 -0.00003 0.00041 -0.00038 -0.00025 -0.00017 0.00018 0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00027 -0.00004 0.00007 0.00041 -0.00053 0.00061 -0.00053 0.00055 -0.00005 0.00045 0.00006 0.00028 -0.00018 -0.00027 0.00023 -0.00015 -0.00016 0.00001 -0.00029 -0.00012 -0.00015 -0.00011 -0.00006 -0.00014 -0.00001 -0.00008 -0.00008 -0.00006 0.00029 -0.00002 -0.00027 -0.00014 0.00061 -0.00046 -0.00023 0.00061 -0.00039 0.00045 0.00049 -0.00094 0.00045 0.00048 -0.00093 0.00007 0.00015 -0.00023 -0.00026 -0.00001 0.00027 -0.00026 -0.00007 0.00032 0.00004 0.00036 -0.00041 -0.00024 0.00052 -0.00028 0.00020 -0.00041 0.00021 -0.00022 0.00047 -0.00025 -0.00007 0.00038 -0.00031 0.00011 0.00033 -0.00044 -0.00003 0.00038 -0.00036 -0.00024 -0.00016 0.00017 0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 2.63842 1.91919 1.91882 2.77632 2.72935 2.69001 2.73027 2.70051 2.72631 2.70090 2.73253 2.70256 2.67107 2.07016 2.61218 2.07276 2.07161 2.64965 2.06864 2.63438 2.07256 2.71184 2.64482 2.07277 2.07277 2.69173 2.07052 2.07036 2.11121 2.10809 2.06388 2.07060 2.14231 2.07028 2.08129 2.14387 2.05802 2.09830 2.07571 2.10918 2.09473 2.08664 2.10182 2.12504 2.09507 2.06308 2.11505 2.06475 2.10339 2.10640 2.06833 2.10846 2.12270 2.09277 2.06772 2.12402 2.07012 2.08904 2.11499 2.08906 2.07914 2.11509 2.06911 2.09898 2.09218 2.10416 2.08684 2.09806 2.09279 2.09233 2.08586 2.10177 2.09555 0.00037 -3.14126 3.14118 -0.00045 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14154 -0.00001 -0.00005 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 -3.14154 0.00004 0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000073 0.004408 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184029e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 11 25 26 3 4 6 5 9 7 10 8 12 11 16 8 17 18 14 19 13 20 13 15 21 22 15 23 24 1.396 1.0156 1.0154 1.4689 1.4446 1.4232 1.4451 1.4288 1.4427 1.429 1.446 1.43 1.4136 1.0956 1.3822 1.0969 1.0963 1.4021 1.0948 1.3941 1.0968 1.4351 1.3996 1.0969 1.0969 1.4244 1.0957 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A40 A41 A42 A43 A44 A45 11 11 25 3 3 4 2 2 5 2 2 7 3 3 8 2 2 11 4 4 8 5 5 7 3 3 14 4 4 13 1 1 6 5 5 15 10 10 11 9 9 15 12 12 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 26 4 6 6 5 9 9 7 10 10 8 12 12 11 16 16 8 17 17 7 18 18 14 19 19 13 20 20 6 13 13 15 21 21 11 22 22 15 23 23 14 24 24 120.9468 120.7858 118.2674 118.6447 122.7106 118.6448 119.2623 122.7996 117.9381 120.1983 118.901 120.9007 119.9936 119.5279 120.4785 121.7516 120.0295 118.2189 121.1987 118.3018 120.4996 120.7025 118.5101 120.7874 121.6191 119.8861 118.4948 121.7114 118.5793 119.7093 121.1683 119.7176 119.1141 121.1984 118.5242 120.2774 119.8772 120.5376 119.5852 120.2036 119.8895 119.9069 119.5128 120.4004 120.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D64 D65 D66 D67 25 25 26 26 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 7 7 3 3 12 12 3 3 8 8 2 2 16 16 4 4 17 17 3 3 19 19 4 4 20 20 1 1 6 6 5 5 21 21 9 9 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 11 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 8 8 8 8 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 6 13 6 13 5 9 5 9 7 10 7 10 11 16 11 16 8 12 8 12 14 19 14 19 8 17 8 17 13 20 13 20 7 18 7 18 15 21 15 21 1 13 1 13 5 18 5 18 15 23 15 23 11 22 11 22 10 22 10 22 14 24 14 24 12 24 12 0.0353 -179.9719 179.967 -0.0403 0.0002 -179.9996 -179.999 0.0012 0.0001 -180.0001 179.9994 -0.0008 -179.9996 -0.001 0.0011 -180.0002 0.0 179.9997 179.9998 -0.0005 -180.0001 0.0004 0.0002 -179.9994 -0.0006 -180.0003 179.9996 -0.0001 -0.0003 180.0002 -180.0005 0.0 -0.0005 -179.9998 179.9998 0.0005 0.0003 -179.9999 -179.9999 -0.0002 179.9926 -0.0003 -0.0061 180.0011 0.0008 180.0001 -179.9995 -0.0002 0.0004 180.0002 179.9999 -0.0002 0.0012 -179.9982 -179.9993 0.0013 -179.9939 0.0055 -0.0009 179.9985 0.0002 179.9997 -179.9995 0.0 -0.0005 -180.0 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745379 0.000000 4.955932 1.439928 0.000000 4.210638 1.419287 2.466246 0.000000 6.196272 2.466010 1.419422 2.824600 0.000000 2.431673 1.417446 2.524310 2.414481 3.793275 0.000000 5.607657 2.438472 2.819616 1.397317 2.425111 3.703554 0.000000 6.451388 2.819258 2.438576 2.425086 1.397184 4.234415 1.390920 0.000000 5.299665 2.524841 1.417640 3.793802 2.414722 3.030742 4.234950 3.703744 0.000000 3.692747 2.453416 3.759440 1.405387 4.229713 2.771231 2.420848 3.701011 4.975861 0.000000 1.410820 2.463993 3.802172 2.799848 4.928337 1.397501 4.196838 5.070776 4.427685 2.400269 0.000000 7.406696 3.759298 2.453510 4.229730 1.405406 4.975406 3.700975 2.420686 2.771333 5.634569 6.210928 0.000000 2.422936 2.844879 4.284243 2.434580 5.104482 2.410588 3.701322 4.859132 5.235510 1.391462 1.386216 6.487638 0.000000 6.678297 3.802435 2.464062 4.928630 2.800008 4.427534 5.071062 4.196863 1.397361 6.211166 5.823958 2.400403 6.589842 0.000000 7.616141 4.284128 2.844779 5.104466 2.434520 5.235035 4.859093 3.701116 2.410390 6.487588 6.589557 1.391452 7.126184 1.386185 0.000000 2.616524 2.179895 2.786699 3.413806 4.191358 1.087869 4.607013 4.912780 2.743998 3.858341 2.130418 5.165669 3.377829 4.090659 5.131241 0.000000 6.218822 3.431256 3.907816 2.165694 3.398170 4.578795 1.088543 2.135882 5.322281 2.660171 4.829368 4.555773 4.048617 6.120739 5.804367 5.553277 0.000000 7.512239 3.907457 3.431312 3.398155 2.165510 5.321750 2.135817 1.088541 4.578867 4.555860 6.120482 2.659845 5.804448 4.829255 4.048278 5.993334 2.427839 0.000000 4.722299 2.800686 2.187639 4.204762 3.418010 2.759536 4.923575 4.613811 1.086835 5.180500 4.106127 3.856855 5.147017 2.120588 3.370804 2.108385 6.004419 5.558471 0.000000 4.557176 3.442250 4.635799 2.171344 4.860599 3.859732 2.660734 4.048669 5.932230 1.088650 3.377430 6.237657 2.136417 7.099312 7.230041 4.946557 2.434256 4.709551 6.218203 0.000000 8.351540 4.635617 3.442349 4.860641 2.171394 5.931746 4.048661 2.660708 3.859744 6.237705 7.099068 1.088565 7.230114 3.377402 2.136291 6.203658 4.709494 2.434071 4.944865 6.695029 0.000000 2.667692 3.931458 5.370582 3.413020 6.156952 3.402824 4.565419 5.811492 6.305323 2.145784 2.157086 7.549006 1.086692 7.668008 8.211624 4.278368 4.722524 6.698672 6.161442 2.444435 8.259364 0.000000 7.149111 4.677749 3.441180 5.898611 3.886015 5.076852 6.132480 5.282900 2.155433 7.124296 6.463801 3.387288 7.368336 1.086037 2.147343 4.533940 7.191329 5.898073 2.426937 8.058484 4.273581 8.426932 0.000000 8.663624 5.369698 3.930457 6.158900 3.416847 6.301670 5.816315 4.571557 3.397008 7.550546 7.665116 2.152389 8.211143 2.148729 1.085687 6.140253 6.704665 4.731041 4.261614 8.262246 2.455358 9.296291 2.477999 0.000000 1.011329 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00403 -9.94444 -9.90741 -9.90436 -9.89964 -9.89782 -9.89569 -9.89565 -9.89538 -9.89393 -9.89312 -9.89221 -9.89020 -9.88970 -9.88597 -0.83899 -0.80160 -0.76712 -0.72753 -0.70212 -0.68026 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15903 0.83142 0.80951 0.75916 0.96308 0.95892 1.23190 0.20450 0.21102 0.58245 1.17429 0.81369 0.75341 0.43810 0.92626 0.92742 0.77637 -0.12472 -0.14970 0.20892 1.17427 0.81372 0.75197 0.43764 0.92141 0.92763 0.78968 -0.12424 -0.10144 0.21588 1.17423 0.81379 0.75585 0.38152 0.93543 0.92968 0.80037 -0.11166 -0.36094 0.20535 1.17427 0.81376 0.76003 0.38007 0.93776 0.93826 0.77607 -0.19219 -0.24513 0.20003 1.17422 0.81401 0.73791 0.55859 0.90736 0.93171 0.82673 0.14307 0.24342 0.27148 1.17433 0.81393 0.75011 0.56067 0.93919 0.93909 0.75765 0.17312 0.15639 0.25269 1.17431 0.81396 0.74719 0.55774 0.93925 0.93036 0.77588 0.20859 0.11227 0.25838 1.17434 0.81398 0.75110 0.53732 0.93367 0.93338 0.76141 0.09461 0.13721 0.24805 1.17435 0.81395 0.75248 0.55088 0.92829 0.94390 0.75585 0.08189 0.20214 0.24841 1.17439 0.81398 0.76846 0.28676 0.90870 0.88744 0.78499 -0.17580 -0.18613 0.17973 1.17434 0.81397 0.75214 0.54730 0.92826 0.94214 0.76279 0.09466 0.18026 0.25051 1.17427 0.81405 0.74388 0.55331 0.93988 0.91775 0.80459 0.18799 0.08574 0.26058 1.17436 0.81408 0.75328 0.51295 0.92615 0.94241 0.76414 0.00969 0.12243 0.24775 1.17436 0.81410 0.75434 0.51791 0.94644 0.92902 0.75849 0.14875 -0.03576 0.24287 0.52185 0.26064 0.52098 0.23845 0.52030 0.24314 0.52354 0.25379 0.52022 0.23873 0.52045 0.23753 0.51978 0.25172 0.52096 0.24863 0.52137 0.24621 0.49780 0.19944 0.49786 0.19903 2.1670 -1.3522 -0.0045 2.5543 -65.9319 -71.9059 -95.2430 -5.0381 -0.0194 0.0112 11.7617 5.7877 -17.5494 -5.0381 -0.0194 0.0112 50.2014 -10.6651 0.0052 14.3538 -20.5471 -0.0949 -2.9384 2.8126 -0.0201 0.0476 -2498.7758 -984.8414 -106.2192 -94.1819 -0.3519 -35.4145 0.0559 0.0059 -0.0050 -579.1342 -612.6004 -238.2061 0.1962 -0.0962 5.8498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755789 0.000000 4.985652 1.468950 0.000000 4.256273 1.444592 2.505826 0.000000 6.252418 2.514217 1.445076 2.867826 0.000000 2.447411 1.423167 2.538242 2.466445 3.835605 0.000000 5.698967 2.502991 2.874768 1.442732 2.458072 3.790310 0.000000 6.529394 2.886097 2.503628 2.461273 1.445958 4.308069 1.382188 0.000000 5.295299 2.544207 1.428759 3.835549 2.462573 3.011986 4.301931 3.791222 0.000000 3.718088 2.474737 3.809843 1.429017 4.296841 2.817467 2.498226 3.764015 5.017422 0.000000 1.396049 2.478081 3.835427 2.860301 4.991668 1.413568 4.303025 5.159076 4.425438 2.448749 0.000000 7.468047 3.821533 2.483943 4.297786 1.429984 5.020963 3.759985 2.496634 2.819296 5.726792 6.281464 0.000000 2.448432 2.861073 4.329526 2.465776 5.168895 2.455960 3.781716 4.926543 5.263665 1.394121 1.435102 6.570951 0.000000 6.675444 3.828566 2.471406 4.976411 2.842098 4.413885 5.137677 4.288034 1.402126 6.263690 5.827183 2.439706 6.625947 0.000000 7.656397 4.336449 2.867818 5.168217 2.465204 5.260732 4.922824 3.783225 2.450413 6.568014 6.636533 1.399607 7.195459 1.424443 0.000000 2.664028 2.187795 2.780180 3.465391 4.212517 1.095626 4.684844 4.975488 2.691216 3.912848 2.159442 5.178921 3.441081 4.037609 5.121310 0.000000 6.288144 3.483734 3.971569 2.187556 3.457835 4.652217 1.096936 2.157017 5.398867 2.709221 4.916535 4.651198 4.100241 6.208470 5.899196 5.623536 0.000000 7.607953 3.982328 3.485815 3.460404 2.192271 5.404398 2.159546 1.096329 4.653143 4.655549 6.229275 2.707955 5.901974 4.903039 4.104076 6.056103 2.500081 0.000000 4.668952 2.784697 2.190631 4.214699 3.461817 2.692800 4.971001 4.687040 1.094831 5.177198 4.048397 3.913826 5.127615 2.151588 3.433010 2.007772 6.052269 5.625211 0.000000 4.604492 3.463506 4.681377 2.178242 4.915686 3.914285 2.708604 4.086540 5.974912 1.096834 3.444300 6.322400 2.159232 7.152765 7.306234 5.009682 2.455763 4.792698 6.219647 0.000000 8.411877 4.690535 3.470041 4.912981 2.178586 5.976613 4.079556 2.702011 3.916186 6.319376 7.168610 1.096939 7.305332 3.439238 2.170326 6.220279 4.784587 2.449031 5.010759 6.766522 0.000000 2.681199 3.957922 5.426388 3.459964 6.236861 3.448201 4.664985 5.895989 6.337993 2.168097 2.194761 7.648137 1.096868 7.709725 8.292087 4.342032 4.795677 6.819291 6.140677 2.495048 8.352876 0.000000 7.139309 4.709632 3.459659 5.954013 3.937814 5.062332 6.209232 5.383749 2.167429 7.179664 6.460941 3.431649 7.404845 1.095716 2.187698 4.477881 7.287502 5.980974 2.470504 8.116446 4.344957 8.465219 0.000000 8.707860 5.432070 3.963421 6.235277 3.458717 6.333368 5.892098 4.665531 3.441228 7.644444 7.718507 2.170542 8.290870 2.189560 1.095622 6.132230 6.816592 4.799122 4.331665 8.353477 2.507099 9.387430 2.520006 0.000000 1.015614 4.088278 5.110149 4.863836 6.479430 2.671449 6.290359 6.960878 5.139085 4.548760 2.106813 7.573553 3.376222 6.457124 7.574522 2.453250 6.989623 8.055599 4.343906 5.504148 8.580139 3.694734 6.773684 8.579572 0.000000 1.015362 4.578521 5.890317 4.848360 7.092669 3.367835 6.271019 7.230937 6.285513 4.038997 2.104981 8.359886 2.653656 7.672914 8.618368 3.676225 6.723960 8.284171 5.682686 4.752715 9.267366 2.451218 8.153186 9.680167 1.743322 0.000000 1.2537762 0.4368045 0.3239450 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.61D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.834043743556 -593.924334965207 -0.090291221651 -594.049171263200 -0.124836297993 -594.047245902656 0.001925360545 -594.056374948982 -0.009129046326 -594.057048668239 -0.000673719257 -594.057060100381 -0.000011432142 -594.057065378055 -0.000005277674 -594.057073183424 -0.000007805369 -594.057072952396 0.000000231028 -594.057073402098 -0.000000449702 -594.057073449767 -0.000000047668 -594.057073463682 -0.000000013916 -594.057073463817 -0.000000000135 -594.057073463839 -0.000000000022 -594.057073463850 -0.000000000010 -594.057073464 16 5.917978644674e+02 -3.137891941223e+03 1.073347247220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52559813e-01 -5.31979567e-01 -1.78253864e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008388906 0.010506157 -0.000041077 0.014677259 -0.014542187 -0.000019060 -0.004994544 -0.014385420 0.000017380 0.008228026 0.001464009 0.000011414 -0.009404342 -0.005562808 -0.000021158 -0.011894172 -0.006555786 -0.000004048 -0.034394710 0.021693672 -0.000018312 0.024547420 0.035519549 0.000016282 0.002379002 -0.009578242 0.000011246 0.018769214 -0.003247320 -0.000001658 0.007798948 -0.041641870 0.000066965 -0.017742663 -0.004229178 -0.000002196 0.009031668 0.033813489 -0.000006359 0.015411853 -0.018127076 -0.000013087 -0.017424633 0.017114542 0.000004031 -0.003214575 -0.005173932 -0.000003768 0.004539829 0.003991256 0.000000318 -0.005598175 0.002037536 0.000004599 0.006290567 -0.003135067 -0.000003232 -0.001434801 0.005600669 -0.000002765 -0.000318375 0.006436524 0.000001225 0.006923944 0.000074085 -0.000002428 -0.001462409 -0.006366672 0.000001526 -0.006946992 -0.000535871 0.000001377 0.001070044 -0.003771970 0.000002272 0.003551525 -0.001398088 0.000000512 0.041641870 0.011384313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.068453261170 -594.068474658347 -0.000021397177 -594.068471293205 0.000003365142 -594.068475623995 -0.000004330790 -594.068475722972 -0.000000098977 -594.068475731499 -0.000000008527 -594.068475733258 -0.000000001758 -594.068475733396 -0.000000000138 -594.068475733379 0.000000000017 -594.068475733401 -0.000000000022 -594.068475733 10 5.909360395867e+02 -3.115075457921e+03 1.062458946746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.009977 -9.951170 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-0.00634 -0.01630 0.00774 0.02717 -0.02087 -0.02887 0.06700 0.07298 0.03830 0.07004 -0.01933 0.04846 0.05379 -0.05201 -0.02747 0.02019 0.06843 0.00004 0.01699 0.00002 0.01597 0.05154 0.00000 0.04921 -0.00284 0.00000 -0.00003 0.00001 -0.00003 -0.00005 -0.00011 0.00006 0.00009 -0.00026 -0.00082 -1.03786 0.71866 0.00006 -1.35697 0.36162 0.28062 0.25642 0.20255 0.33115 0.13681 0.00008 -0.25548 -0.24882 0.35252 -0.00536 -0.22862 0.33785 0.45626 -0.75742 0.38780 0.52059 -0.00007 -0.29719 0.16247 -0.00003 0.39504 -0.00003 0.00004 -0.23431 0.00005 0.07154 0.11370 0.26183 0.04784 -0.24380 0.00001 -0.19452 -0.02778 0.00004 -0.07112 -0.00009 -0.19412 -0.14402 -0.09107 -0.40500 0.00056 -0.27864 -0.10577 0.00009 0.12933 -0.06126 0.00060 0.15318 0.59381 -0.26755 0.00030 -0.00091 0.00032 0.07592 0.30174 -0.29366 0.00003 -0.06637 -0.00527 0.28338 0.12850 0.05038 0.23760 0.24145 0.47129 1.73310 1.02231 0.27062 0.01845 1.35502 0.64685 -1.36971 -0.13848 0.07795 0.07243 0.77109 0.24422 -0.37205 0.04511 0.25809 0.52054 0.29846 -0.17034 0.41859 0.11604 -0.17745 -0.22381 0.02489 -0.25684 0.25645 -0.27279 -0.46031 0.08700 0.32878 -0.14892 0.28422 -0.02184 0.00046 -0.00986 -0.02989 0.01604 -0.01233 0.00695 0.00751 0.02495 -0.01512 0.02010 0.00638 0.01036 -0.02267 -0.02349 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15902 0.83142 0.81003 0.75766 0.96573 0.96241 1.22782 0.20645 0.21005 0.57293 1.17435 0.81373 0.75111 0.47797 0.91389 0.91817 0.76787 -0.11749 -0.17751 0.21402 1.17433 0.81376 0.74934 0.48286 0.90800 0.91739 0.78016 -0.11506 -0.11868 0.22222 1.17431 0.81387 0.75085 0.44591 0.91702 0.90944 0.79405 -0.10454 -0.35776 0.21376 1.17436 0.81383 0.75538 0.44949 0.92117 0.91668 0.76592 -0.18808 -0.24071 0.20726 1.17424 0.81404 0.73650 0.56737 0.89864 0.92571 0.82913 0.14163 0.23313 0.27820 1.17437 0.81397 0.75021 0.56433 0.93206 0.92592 0.75679 0.16427 0.14907 0.25554 1.17435 0.81401 0.74735 0.56261 0.93607 0.91235 0.77440 0.19385 0.11310 0.26175 1.17436 0.81400 0.75081 0.54457 0.93066 0.92591 0.76108 0.08317 0.13135 0.25130 1.17438 0.81398 0.75244 0.55508 0.91925 0.93955 0.75331 0.07950 0.19660 0.25204 1.17443 0.81403 0.76673 0.31709 0.90393 0.87684 0.77598 -0.16542 -0.17669 0.18405 1.17438 0.81400 0.75200 0.55709 0.91747 0.93674 0.75907 0.09479 0.17565 0.25552 1.17432 0.81410 0.74334 0.56516 0.93041 0.89881 0.80312 0.17475 0.09217 0.26878 1.17440 0.81412 0.75245 0.53333 0.91755 0.93087 0.75831 0.00923 0.12184 0.25187 1.17441 0.81414 0.75359 0.53541 0.93644 0.91550 0.75530 0.14359 -0.02736 0.24846 0.51828 0.26869 0.51663 0.24826 0.51610 0.25196 0.52003 0.26212 0.51649 0.24851 0.51655 0.24632 0.51530 0.26627 0.51657 0.25948 0.51641 0.25767 0.49559 0.19871 0.49577 0.19772 Mulliken charges: 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.703535 0.263880 0.185675 0.443100 0.424700 -0.598587 -0.486531 -0.489832 -0.367215 -0.436140 0.529028 -0.436703 -0.464949 -0.263969 -0.249480 0.213028 0.235110 0.231942 0.217848 0.234999 0.237125 0.218435 0.223947 0.225911 0.305702 0.306511 0.00000 9.33244912e-01 -6.16643988e-01 -6.95447853e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3721 -1.5674 -0.0018 2.8431 -65.0132 -71.2923 -96.0664 -6.0612 -0.0084 0.0054 12.4441 6.1650 -18.6091 -6.0612 -0.0084 0.0054 55.3837 -12.9320 0.0132 16.5664 -24.6239 -0.0315 -2.3965 2.1928 -0.0078 0.0198 -2515.7873 -1020.5669 -108.1026 -111.0874 -0.1414 -39.5389 0.0204 0.0260 -0.0185 -582.1541 -624.6088 -247.8505 0.0810 -0.0402 6.0356 0 -594.0684757 4.053E-9 1.426E-4 9.2518692,4.5835332,-13.8354024,-4.5063291,-0.0062822,0.0040076 C01 [X(C14H11N1)] 0.9332449 -0.616644 -0.0006954 @ 0.000056237 -0.000095786 -0.000012901 -0.000103052 0.000372462 -0.000001487 -0.000082769 0.000320937 0.000000327 -0.000330826 -0.000494040 0.000000278 0.000394313 -0.000375858 -0.000001056 0.000286270 -0.000189460 -0.000000691 0.000313315 0.000136538 -0.000000863 -0.000318571 0.000061084 0.000001138 -0.000034247 -0.000183470 0.000000407 0.000110759 0.000266385 0.000000507 -0.000217130 0.000182212 0.000009195 -0.000110681 0.000219364 0.000000255 0.000016792 -0.000033288 -0.000002080 -0.000000171 -0.000037220 -0.000000661 -0.000019853 0.000001130 0.000000678 0.000067359 0.000090952 0.000000145 -0.000026418 -0.000049732 -0.000000064 0.000028154 -0.000049917 -0.000000134 -0.000120793 0.000042036 -0.000000043 0.000047580 -0.000074694 0.000000080 -0.000025679 -0.000089583 -0.000000133 0.000001043 -0.000031525 -0.000000034 -0.000034984 0.000039376 0.000000019 0.000029011 -0.000054083 -0.000000156 0.000039844 0.000020907 0.000003590 0.000034497 0.000005274 0.000003685 182.15649999999994 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074691 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21079.inp" -scrdir="/scratch/" chk=000074691-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074691 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000148 0.003132 0.000828 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.289472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.6119883977 172 404 172 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755789 0.000000 4.985652 1.468950 0.000000 4.256273 1.444593 2.505826 0.000000 6.252418 2.514217 1.445076 2.867826 0.000000 2.447412 1.423166 2.538242 2.466445 3.835605 0.000000 5.698968 2.502991 2.874768 1.442732 2.458072 3.790310 0.000000 6.529393 2.886097 2.503628 2.461272 1.445958 4.308068 1.382188 0.000000 5.295298 2.544206 1.428759 3.835549 2.462573 3.011986 4.301932 3.791223 0.000000 3.718088 2.474737 3.809844 1.429017 4.296842 2.817467 2.498226 3.764015 5.017422 0.000000 1.396050 2.478081 3.835427 2.860301 4.991668 1.413569 4.303024 5.159075 4.425438 2.448748 0.000000 7.468047 3.821533 2.483942 4.297786 1.429984 5.020963 3.759986 2.496635 2.819296 5.726793 6.281464 0.000000 2.448432 2.861073 4.329527 2.465776 5.168895 2.455960 3.781716 4.926543 5.263665 1.394121 1.435102 6.570951 0.000000 6.675443 3.828565 2.471406 4.976410 2.842099 4.413885 5.137677 4.288035 1.402126 6.263689 5.827183 2.439706 6.625947 0.000000 7.656396 4.336449 2.867818 5.168217 2.465204 5.260732 4.922824 3.783225 2.450413 6.568014 6.636533 1.399606 7.195459 1.424444 0.000000 2.664027 2.187795 2.780180 3.465391 4.212517 1.095625 4.684844 4.975488 2.691215 3.912848 2.159442 5.178921 3.441080 4.037608 5.121310 0.000000 6.288144 3.483734 3.971569 2.187555 3.457835 4.652217 1.096935 2.157017 5.398867 2.709221 4.916534 4.651199 4.100240 6.208470 5.899196 5.623535 0.000000 7.607953 3.982328 3.485815 3.460404 2.192271 5.404398 2.159546 1.096329 4.653143 4.655549 6.229274 2.707956 5.901974 4.903040 4.104076 6.056103 2.500081 0.000000 4.668951 2.784696 2.190631 4.214698 3.461817 2.692799 4.971001 4.687040 1.094830 5.177198 4.048397 3.913826 5.127614 2.151588 3.433010 2.007772 6.052268 5.625211 0.000000 4.604493 3.463506 4.681377 2.178242 4.915685 3.914285 2.708604 4.086539 5.974911 1.096834 3.444299 6.322400 2.159232 7.152765 7.306234 5.009681 2.455763 4.792698 6.219647 0.000000 8.411877 4.690535 3.470041 4.912981 2.178586 5.976613 4.079556 2.702011 3.916186 6.319376 7.168610 1.096939 7.305332 3.439239 2.170326 6.220279 4.784587 2.449031 5.010760 6.766521 0.000000 2.681200 3.957922 5.426389 3.459964 6.236862 3.448201 4.664985 5.895989 6.337993 2.168097 2.194761 7.648137 1.096869 7.709725 8.292088 4.342032 4.795676 6.819291 6.140677 2.495048 8.352876 0.000000 7.139308 4.709632 3.459658 5.954013 3.937813 5.062331 6.209232 5.383749 2.167428 7.179663 6.460941 3.431649 7.404845 1.095715 2.187697 4.477881 7.287502 5.980974 2.470505 8.116445 4.344957 8.465219 0.000000 8.707860 5.432070 3.963420 6.235276 3.458717 6.333367 5.892098 4.665531 3.441228 7.644444 7.718507 2.170541 8.290870 2.189560 1.095622 6.132229 6.816592 4.799122 4.331665 8.353477 2.507099 9.387430 2.520006 0.000000 1.015614 4.088277 5.110149 4.863836 6.479430 2.671450 6.290359 6.960878 5.139084 4.548760 2.106813 7.573553 3.376222 6.457123 7.574522 2.453250 6.989622 8.055598 4.343906 5.504148 8.580139 3.694735 6.773683 8.579571 0.000000 1.015362 4.578521 5.890318 4.848360 7.092669 3.367836 6.271019 7.230937 6.285513 4.038996 2.104981 8.359887 2.653655 7.672914 8.618368 3.676225 6.723959 8.284170 5.682686 4.752714 9.267367 2.451217 8.153185 9.680167 1.743323 0.000000 C14H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,14,12,9,8,7,10,13,6,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s1s6;s5;s10s11;s9;s12s14;s6;s7;s8;s9;s10;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2537760 0.4368045 0.3239450 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.61D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.862769735126 -593.945391971231 -0.082622236105 -594.060824904653 -0.115432933422 -594.059066613765 0.001758290888 -594.067778296512 -0.008711682747 -594.068532768714 -0.000754472202 -594.068548367357 -0.000015598643 -594.068556222351 -0.000007854993 -594.068519039313 0.000037183038 -594.068518477230 0.000000562083 -594.068519258904 -0.000000781674 -594.068519273418 -0.000000014514 -594.068519285919 -0.000000012501 -594.068519286099 -0.000000000180 -594.068519286108 -0.000000000009 -594.068519286128 -0.000000000020 -594.068519286 16 5.909357023689e+02 -3.115074693572e+03 1.062458483520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281425. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 9.51D+02 2.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 1.23D+02 1.54D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 8.89D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 3.77D-04 2.27D-03. 60 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 7.77D-08 3.70D-05. 12 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 4.54D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 2.02D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.687 -0.708 180.234 -0.003 -0.004 61.181 584.236 7.143 408.324 -0.004 -0.008 90.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.700S Tue Jun 6 14:07:16 2017 -14.00998 -9.95118 -9.91214 -9.90934 -9.90773 -9.90273 -9.90219 -9.90159 -9.89979 -9.89951 -9.89885 -9.89789 -9.89687 -9.89339 -9.89297 -0.84214 -0.78992 -0.75762 -0.71968 -0.69658 -0.67220 -0.65011 -0.63728 -0.57091 -0.55838 -0.54479 -0.52662 -0.48417 -0.47510 -0.47045 -0.44233 -0.42824 -0.41658 -0.38489 -0.37887 -0.37400 -0.36990 -0.36367 -0.35331 -0.34785 -0.32649 -0.31696 -0.31589 -0.28997 -0.28701 -0.27899 -0.25536 -0.24527 -0.20709 -0.19673 -0.16342 -0.05696 -0.05559 -0.01495 0.00270 0.04503 0.05545 0.09428 0.09578 0.10128 0.11105 0.12148 0.13408 0.13566 0.14200 0.14711 0.16100 0.16354 0.17444 0.20163 0.21115 0.21786 0.22758 0.23052 0.23518 0.24566 0.25887 0.26681 0.27280 0.28097 0.28943 0.29270 0.30331 0.32558 0.33276 0.33396 0.33817 0.34563 0.35170 0.35759 0.36920 0.37570 0.37681 0.38056 0.38361 0.38500 0.38892 0.39890 0.40260 0.40302 0.42274 0.42426 0.43049 0.43276 0.44100 0.44660 0.46492 0.47970 0.49243 0.49668 0.50301 0.50577 0.52538 0.54076 0.56793 0.58218 0.60155 0.61210 0.61643 0.61851 0.64152 0.66796 0.67298 0.69570 0.71080 0.72174 0.77839 0.79163 0.81567 0.82893 0.86377 0.88603 0.91099 0.93902 0.94922 0.96933 0.97076 0.99477 1.00341 1.01624 1.03085 1.04543 1.07260 1.12825 1.14670 1.16605 1.18724 1.20840 1.22529 1.25194 1.28208 1.30534 1.38883 1.40082 1.44181 1.44883 1.52063 22.25164 22.46696 22.50418 22.57155 22.59063 22.60061 22.65352 22.69628 22.69803 22.72524 22.76578 22.78115 22.78890 22.81559 31.49231 1-A. Mulliken charges: 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.703560 0.263859 0.185608 0.442986 0.424684 -0.598557 -0.486568 -0.489768 -0.367121 -0.436180 0.529107 -0.436698 -0.464972 -0.263963 -0.249454 0.213048 0.235118 0.231938 0.217840 0.235010 0.237122 0.218441 0.223951 0.225910 0.305707 0.306514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.091339 0.263859 0.185608 0.442986 0.424684 -0.385509 -0.251450 -0.257830 -0.149281 -0.201170 0.529107 -0.199576 -0.246531 -0.040012 -0.023544 0.00000 -9.53105393e-01 -5.85502327e-01 6.93631826e-04 2.71686748e+02 -7.08201882e-01 1.80233553e+02 -3.16073379e-03 -3.51708715e-03 6.11808125e+01 -7.8410 -0.0007 -0.0004 0.0005 6.1624 15.0196 79.8427 104.2276 176.8891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.8338 104.2099 176.8884 194.9365 243.0291 299.2202 347.7807 354.1515 381.0845 392.0577 424.3176 430.8928 452.6523 470.1132 514.4781 524.6798 567.6842 623.9697 629.3270 693.1137 708.9851 724.7725 753.8827 771.7881 793.7415 808.0933 844.3185 867.3031 873.1719 886.9511 896.3565 948.5602 956.2738 976.8845 987.6062 1003.7743 1038.7563 1049.8408 1098.5718 1151.7680 1164.5481 1176.1333 1228.7134 1232.9123 1251.0570 1267.7404 1289.1159 1334.8241 1394.2516 1401.8767 1413.8147 1444.7795 1449.0764 1462.0947 1518.0845 1532.8085 1572.5785 1613.3888 1623.4847 1638.1086 1646.1388 3113.1046 3115.1840 3117.6043 3127.1904 3132.9322 3138.7257 3141.2625 3146.4252 3161.9994 3567.3877 3708.0086 3.9561 4.1763 3.8682 4.3951 4.1250 3.6259 3.7604 1.1730 1.1073 6.3971 3.0494 2.9005 5.5655 3.6948 2.8644 6.6165 3.0691 6.9923 3.1944 5.5791 6.0324 2.3709 1.3466 5.6938 1.7214 1.5501 1.6416 4.2041 1.7404 2.1985 5.0908 1.3366 1.4027 1.3985 1.3646 2.5898 2.1242 1.7318 1.9533 1.2927 1.2118 1.0871 2.0450 1.7815 1.9777 1.5594 1.8659 2.4295 5.7666 3.1926 2.3491 3.4139 3.5323 3.1592 3.8981 3.8745 7.6488 5.8042 6.4712 1.7870 2.2374 1.0863 1.0861 1.0860 1.0888 1.0900 1.0981 1.0973 1.0928 1.0999 1.0449 1.1040 0.0149 0.0267 0.0713 0.0984 0.1435 0.1913 0.2680 0.0867 0.0947 0.5793 0.3235 0.3173 0.6719 0.4811 0.4467 1.0732 0.5827 1.6040 0.7454 1.5791 1.7865 0.7338 0.4509 1.9983 0.6390 0.5964 0.6895 1.8632 0.7818 1.0190 2.4099 0.7085 0.7558 0.7863 0.7842 1.5374 1.3504 1.1246 1.3889 1.0104 0.9682 0.8860 1.8191 1.5955 1.8237 1.4766 1.8269 2.5505 6.6047 3.6968 2.7666 4.1985 4.3701 3.9790 5.2930 5.3634 11.1448 8.9017 10.0492 2.8252 3.5722 6.2028 6.2101 6.2192 6.2736 6.3036 6.3738 6.3793 6.3743 6.4790 7.8345 8.9430 1.4503 1.5855 6.3085 1.6466 0.3142 1.0623 2.3836 226.3940 82.9242 0.4682 11.5970 2.6384 3.5833 0.6039 2.5068 0.1793 5.6606 5.5580 9.4377 3.9317 0.2706 0.9216 55.6792 1.7397 2.5489 0.7394 124.7404 3.4419 4.3370 18.9084 5.6698 0.4794 5.7955 0.0340 0.1713 1.4644 7.5176 0.3408 5.0569 15.0966 13.7839 0.4489 1.8029 5.1555 26.7538 28.1515 15.3234 29.1031 1.6385 9.2161 2.5878 10.8883 19.6794 36.7472 13.9386 69.3206 3.0324 7.8212 31.6377 4.4431 417.2992 2.2274 10.0018 2.3099 14.0493 5.7046 21.1222 41.8876 48.3051 36.8038 94.9750 20.0558 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 -0.41 0.00 0.00 -0.23 0.00 0.00 0.35 0.00 0.00 -0.11 0.00 0.00 -0.29 0.00 0.00 0.15 0.00 0.00 0.36 0.00 0.00 0.28 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.08 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