Gaussian 09 GINC-KIMIK2119 CBGUSER 000123043 EM64L-G09RevD.01 27-Aug-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 170.14579999999995 0 1 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-843.inp" -scrdir="/scratch/" chk=000123043.chk nprocshared=8 mem=21GB #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 000123043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 11 14 3 4 8 5 10 6 9 7 11 7 15 16 12 17 13 19 14 18 20 13 21 22 23 1.3492 1.3453 1.4386 1.4201 1.4168 1.4142 1.4124 1.3986 1.4052 1.3975 1.3972 1.3908 1.0885 1.088 1.3973 1.0871 1.3918 1.0887 1.3888 1.085 1.0871 1.3865 1.0862 1.0857 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 4 4 13 3 3 14 1 1 5 8 8 13 9 9 12 1 1 10 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 14 4 8 8 5 10 10 6 9 9 7 11 11 7 15 15 6 16 16 12 17 17 13 19 19 14 18 18 5 20 20 13 21 21 12 22 22 10 23 23 115.957 119.1488 124.0276 116.8237 119.0463 124.5165 116.4372 119.9831 120.4708 119.5461 120.4865 118.786 120.7275 120.8735 120.6661 118.4603 120.4619 120.7514 118.7868 122.0815 121.0667 116.8518 121.0288 120.5317 118.4395 119.9112 122.0748 118.014 124.7589 114.0438 121.1973 119.9932 119.9138 120.093 119.6021 120.1519 120.246 124.1497 115.2488 120.6015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 9 9 2 2 6 6 3 3 11 11 3 3 7 7 4 4 15 15 2 2 17 17 4 4 19 19 3 3 18 18 8 8 21 21 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 5 20 10 23 5 10 5 10 6 9 6 9 12 17 12 17 7 11 7 11 14 18 14 18 7 15 7 15 13 19 13 19 6 16 6 16 1 20 1 20 5 16 5 16 13 21 13 21 12 22 12 22 1 23 1 23 9 22 9 22 0.0103 -179.993 -0.0097 -179.9988 -0.0046 179.9951 179.9905 -0.0098 0.0 180.0 -179.9955 0.0045 -179.9901 -0.001 0.0051 179.9942 0.0046 -179.9906 -179.9951 0.0096 179.9909 -0.0071 -0.0093 179.9926 0.0048 180.0 -179.9952 0.0 -0.0096 -179.9939 179.9904 0.0061 0.0001 179.9953 179.9952 -0.0095 -0.0107 179.9928 179.994 -0.0025 -0.0049 179.9998 179.9998 0.0045 -0.0099 179.9922 -179.9994 0.0026 0.0049 -179.9876 179.9895 -0.003 0.0099 179.9984 -179.992 -0.0034 0.0047 179.9972 -179.9973 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4968 LenP2D= 17632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.86D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01763 0.01800 0.01852 0.01944 0.01991 0.02000 0.02025 0.02060 0.02079 0.02107 0.02140 0.02148 0.02152 0.02175 0.02188 0.02198 0.02199 0.02235 0.02287 0.02337 0.11890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16058 0.16296 0.22002 0.22241 0.22489 0.22698 0.23593 0.24398 0.24810 0.25004 0.26052 0.34966 0.34987 0.35035 0.35089 0.35217 0.35280 0.35336 0.35355 0.35423 0.36817 0.37838 0.38677 0.40616 0.41737 0.42210 0.43826 0.44856 0.45290 0.45618 0.46035 0.46875 0.47340 0.48492 0.52730 0.55829 RFO step: Lambda=-1.09290911D-06. 1 2 0.00046749 0.00000015 0.00000011 0.00000003 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 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 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 2.55437 2.60702 2.76528 2.72778 2.69845 2.72431 2.69832 2.73549 2.70036 2.72961 2.70437 2.60975 2.07204 2.07185 2.64882 2.06860 2.64525 2.07216 2.64853 2.06701 2.07468 2.69226 2.06996 2.06981 2.07001 2.03446 2.07411 2.14260 2.06647 2.08195 2.16541 2.03582 2.09352 2.08499 2.10467 2.09770 2.06768 2.11780 2.11493 2.06347 2.10478 2.10416 2.06915 2.10988 2.11513 2.09244 2.07561 2.11094 2.07231 2.09994 2.09603 2.11502 2.07213 2.17157 2.02807 2.08355 2.09912 2.09275 2.09132 2.08972 2.09999 2.09347 2.16080 2.01494 2.10744 0.00001 -3.14159 -0.00001 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00001 0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14158 -3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00025 0.00013 -0.00004 -0.00010 0.00019 -0.00029 0.00014 -0.00006 0.00014 -0.00008 0.00017 0.00029 -0.00005 -0.00006 0.00002 -0.00004 0.00002 -0.00005 -0.00006 -0.00005 -0.00003 0.00002 -0.00003 -0.00002 -0.00005 -0.00008 -0.00001 0.00009 -0.00008 0.00002 0.00004 -0.00005 0.00008 0.00010 -0.00018 0.00011 0.00005 -0.00016 -0.00011 0.00009 0.00003 -0.00008 0.00005 0.00002 0.00000 0.00005 -0.00005 -0.00006 0.00012 -0.00006 0.00000 -0.00001 0.00001 0.00006 -0.00014 0.00008 0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00012 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00008 -0.00004 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00006 0.00004 -0.00008 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00013 0.00012 0.00002 -0.00012 0.00010 0.00000 -0.00006 0.00005 0.00001 -0.00008 0.00007 0.00003 -0.00005 0.00002 0.00007 0.00002 -0.00008 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00034 -0.00019 -0.00029 0.00044 -0.00075 0.00036 -0.00004 0.00032 -0.00013 0.00033 0.00060 -0.00016 -0.00018 0.00002 -0.00011 0.00003 -0.00014 -0.00019 -0.00014 -0.00008 0.00008 -0.00011 -0.00006 -0.00014 -0.00026 -0.00012 0.00034 -0.00022 -0.00006 0.00019 -0.00013 0.00039 0.00038 -0.00077 0.00049 0.00014 -0.00063 -0.00038 0.00030 0.00009 -0.00031 0.00017 0.00015 -0.00005 0.00027 -0.00022 -0.00027 0.00063 -0.00036 0.00002 -0.00005 0.00003 0.00017 -0.00069 0.00052 0.00013 0.00022 -0.00035 0.00002 0.00026 -0.00029 0.00007 -0.00074 0.00067 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00052 0.00037 -0.00011 -0.00033 0.00045 -0.00078 0.00036 0.00001 0.00032 -0.00007 0.00037 0.00052 -0.00014 -0.00016 -0.00001 -0.00013 -0.00001 -0.00013 -0.00019 -0.00014 -0.00007 0.00010 -0.00009 -0.00005 -0.00014 -0.00035 -0.00013 0.00035 -0.00022 -0.00004 0.00023 -0.00018 0.00037 0.00038 -0.00075 0.00046 0.00015 -0.00061 -0.00037 0.00016 0.00021 -0.00029 0.00004 0.00025 -0.00005 0.00022 -0.00017 -0.00026 0.00055 -0.00030 0.00005 -0.00009 0.00004 0.00023 -0.00067 0.00044 0.00013 0.00026 -0.00038 0.00002 0.00029 -0.00032 0.00010 -0.00081 0.00071 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 2.55385 2.60740 2.76517 2.72745 2.69891 2.72353 2.69868 2.73550 2.70068 2.72954 2.70474 2.61027 2.07189 2.07168 2.64880 2.06848 2.64524 2.07203 2.64834 2.06687 2.07460 2.69235 2.06986 2.06976 2.06987 2.03411 2.07398 2.14296 2.06625 2.08191 2.16564 2.03564 2.09389 2.08537 2.10392 2.09816 2.06783 2.11719 2.11456 2.06364 2.10498 2.10386 2.06919 2.11013 2.11508 2.09266 2.07544 2.11068 2.07286 2.09964 2.09608 2.11493 2.07217 2.17181 2.02740 2.08398 2.09924 2.09301 2.09094 2.08975 2.10028 2.09316 2.16091 2.01412 2.10816 0.00000 3.14159 0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 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 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000071 0.002224 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.912080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 11 14 3 4 8 5 10 6 9 7 11 7 15 16 12 17 13 19 14 18 20 13 21 22 23 1.3517 1.3796 1.4633 1.4435 1.428 1.4416 1.4279 1.4476 1.429 1.4444 1.4311 1.381 1.0965 1.0964 1.4017 1.0947 1.3998 1.0965 1.4015 1.0938 1.0979 1.4247 1.0954 1.0953 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 4 4 13 3 3 14 1 1 5 8 8 13 9 9 12 1 1 10 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 14 4 8 8 5 10 10 6 9 9 7 11 11 7 15 15 6 16 16 12 17 17 13 19 19 14 18 18 5 20 20 13 21 21 12 22 22 10 23 23 116.5659 118.8379 122.7622 118.3999 119.2869 124.069 116.644 119.9499 119.4611 120.589 120.1893 118.4696 121.3411 121.1768 118.2283 120.5949 120.5593 118.5536 120.8872 121.1883 119.8881 118.9236 120.9478 118.7347 120.3175 120.0937 121.1819 118.7244 124.4219 116.1997 119.3784 120.2705 119.9057 119.8238 119.7324 120.3206 119.947 123.8049 115.4474 120.7477 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 14 14 11 11 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 9 9 2 2 6 6 3 3 11 11 3 3 7 7 4 4 15 15 2 2 17 17 4 4 19 19 3 3 18 18 8 8 21 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 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 11 11 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 5 20 10 23 5 10 5 10 6 9 6 9 12 17 12 17 7 11 7 11 14 18 14 18 7 15 7 15 13 19 13 19 6 16 6 16 1 20 1 20 5 16 5 16 13 21 13 21 12 22 12 22 1 23 1 23 9 22 9 0.0007 180.0004 -0.0008 180.0003 -0.0003 179.9997 179.9998 -0.0003 0.0001 -179.9998 -179.9999 0.0001 180.0003 -0.0006 0.0004 179.9994 0.0002 180.0 -179.9997 0.0001 -180.0001 -0.0002 -0.0002 -180.0002 0.0001 180.0002 -180.0 0.0002 -0.0004 180.0001 -180.0004 0.0001 0.0 -179.9998 -179.9998 0.0004 -0.0003 179.9999 179.9995 -0.0002 -0.0002 179.9997 179.9997 -0.0005 -0.0006 -180.0006 -179.9997 0.0004 0.0002 180.0003 -180.0003 -0.0002 0.0006 -180.0006 180.0006 -0.0005 0.0003 -179.9998 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288235 0.000000 2.850447 1.438609 0.000000 5.103215 1.420100 2.465047 0.000000 2.433521 2.458688 1.414210 2.816934 0.000000 4.852690 2.440844 2.820097 1.398556 2.420311 0.000000 3.692120 2.822163 2.440936 2.426225 1.397458 1.390808 0.000000 5.241269 1.416823 2.521540 2.416591 3.784963 3.706472 4.236804 0.000000 6.486713 2.452574 3.757243 1.405198 4.221912 2.422553 3.702302 2.772522 0.000000 2.415808 2.523333 1.412406 3.790514 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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 H 1S|2S|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 1.15976 0.83032 0.89260 0.72987 1.17713 0.93929 0.81615 0.27260 -0.12916 0.28166 1.17428 0.81371 0.75303 0.44285 0.92247 0.92873 0.78552 -0.11105 -0.14031 0.20997 1.17429 0.81373 0.75660 0.41398 0.92994 0.93468 0.76828 -0.14538 -0.12174 0.20967 1.17427 0.81376 0.76044 0.38222 0.94173 0.93466 0.77512 -0.14778 -0.29722 0.20120 1.17424 0.81374 0.75870 0.38338 0.94350 0.93849 0.78610 -0.14070 -0.24727 0.20948 1.17434 0.81395 0.75197 0.55669 0.94031 0.93960 0.75625 0.18607 0.13050 0.24521 1.17433 0.81395 0.74970 0.57131 0.93999 0.93982 0.75801 0.15295 0.12107 0.24241 1.17434 0.81398 0.75193 0.54177 0.93073 0.93992 0.75709 0.08443 0.15367 0.24144 1.17434 0.81396 0.75282 0.54902 0.92617 0.94676 0.75953 0.07558 0.19831 0.24515 1.17431 0.81396 0.75066 0.53129 0.93374 0.94427 0.76719 0.01180 0.14596 0.24247 1.17436 0.81396 0.76259 0.54416 0.92887 0.92728 0.75123 0.19616 0.21889 0.22093 1.17437 0.81408 0.75509 0.51546 0.93030 0.94317 0.75669 0.03578 0.09394 0.24082 1.17437 0.81409 0.75589 0.51870 0.95164 0.92799 0.75186 0.15218 -0.04195 0.23628 1.17436 0.81409 0.76582 0.49393 0.93626 0.91658 0.76000 0.17789 0.12985 0.22427 0.51926 0.23667 0.51844 0.23961 0.52185 0.24767 0.52012 0.25062 0.51955 0.23381 0.52173 0.21447 0.51989 0.24255 0.52042 0.24084 0.52210 0.23161 3.3990 0.1129 0.0002 3.4009 -85.1754 -66.3887 -85.9967 -0.8997 0.0024 0.0005 -5.9884 12.7982 -6.8098 -0.8997 0.0024 0.0005 99.6965 0.8398 0.0004 -4.9706 3.7705 0.0059 -5.5142 0.6402 0.0008 -0.0049 -2691.3913 -812.2450 -94.6459 -24.6918 0.0454 2.7465 0.0034 -0.0014 0.0025 -485.8467 -480.4575 -190.2653 0.0024 0.0069 1.2877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349036 0.000000 2.886434 1.463322 0.000000 5.174031 1.443479 2.502515 0.000000 2.462145 2.506712 1.441644 2.864797 0.000000 4.914726 2.503082 2.872103 1.447561 2.453992 0.000000 3.768059 2.883962 2.501808 2.464233 1.444446 1.381018 0.000000 5.285766 1.427960 2.538097 2.466463 3.833260 3.794448 4.310679 0.000000 6.577430 2.480843 3.809905 1.428970 4.293734 2.498526 3.763815 2.825490 0.000000 2.453377 2.553661 1.427890 3.840253 2.442022 4.296811 3.776414 3.036014 5.032198 0.000000 1.351715 3.806108 2.468465 4.295824 1.431093 3.764682 2.506955 5.005919 5.724783 2.764227 0.000000 6.644696 2.465125 3.818431 2.841260 4.971099 4.288819 5.142783 1.401693 2.442807 4.437172 6.252098 0.000000 7.205655 2.859336 4.322206 2.461450 5.160919 3.783114 4.925222 2.451068 1.399808 5.276386 6.559024 1.424682 0.000000 1.379576 3.818948 2.451551 4.950951 2.778183 5.088096 4.222062 4.435626 6.251401 1.401542 2.323432 5.835799 6.624077 0.000000 5.887262 3.483273 3.968413 2.190697 3.454466 1.096475 2.156588 4.655273 2.706260 5.393267 4.660268 4.902321 4.102209 6.155396 0.000000 4.076145 3.980193 3.483513 3.464551 2.191431 2.159579 1.096373 5.407051 4.655944 4.632575 2.725209 6.213605 5.902419 4.823589 2.501909 0.000000 5.151570 2.189791 2.779607 3.463916 4.208790 4.686798 4.975890 1.094658 3.919961 2.719748 5.157547 2.155737 3.436336 4.078856 5.624640 6.056072 0.000000 3.419820 2.827501 2.202865 4.253892 3.452696 4.995722 4.692446 2.756376 5.233863 1.093814 3.855977 4.106334 5.183626 2.152739 6.078422 5.621659 2.075135 0.000000 7.308530 3.468284 4.679948 2.179670 4.911131 2.707765 4.084653 3.922000 1.096538 5.985325 6.322528 3.441457 2.170601 7.130074 2.451681 4.791529 5.016496 6.272378 0.000000 2.083948 4.691955 3.464861 4.934699 2.189723 4.109990 2.735047 5.976579 6.341829 3.861901 1.097871 7.157047 7.317048 3.308047 4.822973 2.493043 6.208897 4.953057 6.793754 0.000000 7.429110 3.454736 4.702427 3.936631 5.949806 5.384188 6.214662 2.166931 3.433076 5.091768 7.167703 1.095374 2.186733 6.486539 5.979509 7.292767 2.477258 4.551903 4.344913 8.118812 0.000000 8.300650 3.954601 5.417501 3.454931 6.227946 4.666201 5.894393 3.440326 2.169601 6.349525 7.635960 2.187999 1.095295 7.707921 4.798285 6.820083 4.334098 6.196031 2.506277 8.366016 2.516220 0.000000 2.098048 4.723158 3.450778 5.948234 3.872997 6.168587 5.316355 5.118662 7.194491 2.175788 3.295102 6.511553 7.438153 1.095404 7.242062 5.890275 4.559018 2.487324 8.118187 4.173981 7.032116 8.501137 0.000000 1.6038832 0.5359141 0.4016939 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4955 LenP2D= 17538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.03D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -554.631004983713 -554.695181652333 -0.064176668620 -554.772659648007 -0.077477995674 -554.775314466323 -0.002654818316 -554.787226673120 -0.011912206797 -554.787772215303 -0.000545542183 -554.787785185042 -0.000012969739 -554.787788620632 -0.000003435590 -554.787694894573 0.000093726060 -554.787694913888 -0.000000019315 -554.787695147017 -0.000000233129 -554.787695246144 -0.000000099127 -554.787695253695 -0.000000007552 -554.787695254010 -0.000000000314 -554.787695254080 -0.000000000071 -554.787695254086 -0.000000000005 -554.787695254 16 5.528348763999e+02 -2.849201500448e+03 9.612028697616e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33728819e+00 4.44374140e-02 9.18056159e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013120593 0.019925586 0.000024317 0.008442676 -0.012679236 -0.000003447 0.002683789 -0.013442997 -0.000008951 0.010473277 -0.005274913 -0.000010434 -0.005910382 -0.005512959 0.000013980 -0.032048324 0.029120208 0.000005586 0.029942918 0.028948493 -0.000006844 -0.000838182 -0.010741343 0.000011262 0.017992545 -0.000124937 0.000017137 0.004556871 -0.007829792 0.000010270 -0.028489942 -0.000440529 -0.000011638 -0.011996051 -0.020057465 -0.000009494 0.013698937 0.019494180 0.000003557 0.001206799 -0.021015607 -0.000026887 0.005080441 0.002946533 -0.000002089 -0.005222010 0.003193750 0.000003439 -0.005452562 -0.003920117 -0.000002215 0.004096360 -0.004722106 0.000002320 -0.000768916 0.006158120 -0.000006681 -0.000222883 0.008301050 -0.000002360 0.002357863 -0.005739682 0.000000589 0.006680116 0.000680911 -0.000003325 -0.003142747 -0.007267149 0.000001907 0.032048324 0.010836275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.798295664837 -554.798317447379 -0.000021782542 -554.798314207063 0.000003240316 -554.798318230065 -0.000004023003 -554.798318317388 -0.000000087322 -554.798318323694 -0.000000006306 -554.798318325783 -0.000000002089 -554.798318325893 -0.000000000110 -554.798318325899 -0.000000000006 -554.798318325903 -0.000000000005 -554.798318326 10 5.519524255986e+02 -2.826289885744e+03 9.502865638363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 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 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 -13.999730 -9.938944 -9.937000 -9.935844 -9.931745 -9.930163 -9.928933 -9.919857 -9.919190 -9.919184 -9.918946 -9.918624 -9.918609 -9.917719 -0.865937 -0.806954 -0.760961 -0.731634 -0.700885 -0.684356 -0.664773 -0.593817 -0.583677 -0.567482 -0.542908 -0.493483 -0.484021 -0.464172 -0.443427 -0.428498 -0.408839 -0.396422 -0.394692 -0.377663 -0.375943 -0.372437 -0.356516 -0.342198 -0.334408 -0.314249 -0.298976 -0.297440 -0.278266 -0.250982 -0.224541 -0.206794 -0.203279 -0.083492 -0.082127 -0.043052 -0.020673 0.017803 0.071887 0.084404 0.097534 0.111778 0.117851 0.121795 0.126127 0.132810 0.138902 0.143557 0.161636 0.176863 0.189736 0.199524 0.212429 0.222707 0.227048 0.230423 0.247705 0.260201 0.263518 0.267642 0.273424 0.285493 0.289625 0.312262 0.313331 0.318069 0.325494 0.330746 0.337436 0.351172 0.357165 0.359671 0.364754 0.369468 0.374099 0.379219 0.382751 0.394544 0.401438 0.410875 0.414736 0.421453 0.428725 0.438920 0.451396 0.464755 0.473029 0.493971 0.509905 0.514228 0.552407 0.568509 0.576871 0.577010 0.596118 0.606398 0.622824 0.635888 0.646880 0.649599 0.678098 0.695234 0.754659 0.776764 0.803658 0.816424 0.861680 0.875776 0.915769 0.932080 0.939043 0.966199 0.976433 0.987753 1.004820 1.009392 1.011095 1.105979 1.130628 1.148613 1.182076 1.192776 1.214583 1.239787 1.267854 1.292983 1.384303 1.434734 1.454899 1.503792 22.245745 22.460111 22.492507 22.549993 22.568289 22.601151 22.640007 22.673051 22.681942 22.704137 22.745192 22.757202 22.784330 31.520430 22.046555 15.953929 15.953514 15.955287 15.953289 15.953586 15.952809 15.953748 15.954342 15.955361 15.954839 15.954603 15.953874 15.954391 1.815671 1.518485 1.568201 1.611511 1.647936 1.682147 1.670336 1.546882 1.586232 1.473986 1.473938 1.442760 1.204925 1.301032 1.364895 1.234026 1.448495 1.246642 1.371591 1.401458 0.942214 1.391578 1.343244 1.049122 1.406602 1.519112 1.481160 1.080801 1.161638 1.154628 1.270376 1.227877 1.886583 1.477682 1.454041 1.426094 1.567552 1.613494 1.735967 1.248727 1.207261 1.212774 1.222427 1.210337 1.225097 1.246346 1.851745 1.312868 1.253620 1.304564 1.372776 1.221138 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0.03282 0.02874 -0.03936 -0.12576 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 H 1S 2S 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 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 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 H 1S|2S|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 1.15981 0.83030 0.89336 0.74750 1.16903 0.92631 0.81443 0.28007 -0.11390 0.28634 1.17433 0.81375 0.75060 0.48236 0.90955 0.91951 0.77810 -0.10675 -0.16013 0.21603 1.17436 0.81377 0.75405 0.45851 0.91764 0.92255 0.75967 -0.14103 -0.14223 0.21519 1.17436 0.81382 0.75597 0.44906 0.92520 0.91427 0.76492 -0.13956 -0.29433 0.20796 1.17433 0.81381 0.75330 0.46364 0.92450 0.91689 0.77295 -0.13301 -0.23807 0.21757 1.17438 0.81399 0.75206 0.56108 0.93581 0.92327 0.75536 0.17568 0.12613 0.24830 1.17437 0.81398 0.75016 0.57446 0.93559 0.92445 0.75608 0.14312 0.12037 0.24527 1.17436 0.81400 0.75166 0.54885 0.92757 0.93240 0.75691 0.07848 0.14560 0.24434 1.17438 0.81400 0.75267 0.55851 0.91530 0.94183 0.75621 0.07621 0.19150 0.24990 1.17434 0.81399 0.75025 0.54408 0.92658 0.93573 0.76391 0.00832 0.13746 0.24771 1.17440 0.81400 0.76238 0.55391 0.91504 0.92222 0.74695 0.18974 0.20909 0.22596 1.17441 0.81411 0.75438 0.53505 0.92330 0.93041 0.75101 0.03315 0.09441 0.24477 1.17441 0.81414 0.75526 0.53581 0.94320 0.91341 0.74818 0.14741 -0.03438 0.24156 1.17442 0.81413 0.76471 0.51368 0.92434 0.90260 0.75442 0.16787 0.12248 0.23001 0.51516 0.24610 0.51421 0.24966 0.51812 0.25479 0.51641 0.26157 0.51573 0.24201 0.51668 0.22737 0.51566 0.25260 0.51563 0.25197 0.51651 0.24181 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 N C C C C C C C C C C C C C H H H H H H H H H 0.006767 0.222640 0.267504 0.428342 0.334080 -0.466055 -0.437859 -0.374188 -0.430511 -0.302368 -0.513688 -0.255009 -0.238997 -0.368666 0.238741 0.236134 0.227090 0.222014 0.242263 0.255943 0.231742 0.232403 0.241678 0.00000 1.33559202e+00 4.45325371e-02 2.17865890e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3947 0.1132 0.0001 3.3966 -85.1933 -65.9174 -86.8093 -0.9912 0.0001 0.0000 -5.8866 13.3893 -7.5026 -0.9912 0.0001 0.0000 101.9267 0.3600 -0.0051 -5.5184 4.6132 0.0000 -5.5406 0.4818 -0.0013 -0.0003 -2749.1929 -842.6287 -96.4363 -28.7875 -0.0139 3.7448 -0.0005 -0.0179 -0.0011 -494.8047 -493.6056 -198.2331 -0.0003 -0.0035 1.1530 0 -554.7983183 3.093E-9 1.595E-4 -4.3765461,9.9545819,-5.5780358,-0.7369495,0.0000821,0.0000285 C01 [X(C13H9N1)] 1.335592 0.0445325 0.0000218 @ -0.000101563 0.000337074 0.000001311 -0.000162091 0.000211253 -0.000000467 0.000015652 0.000377957 -0.000000092 -0.000329024 -0.000312716 -0.000000430 0.000477236 -0.000343772 0.000000250 0.000509257 0.000084051 -0.000000216 -0.000503492 0.000039311 0.000000395 0.000060184 -0.000136624 0.000001247 0.000064439 0.000265909 0.000000605 -0.000151881 -0.000113954 0.000000567 -0.000136211 -0.000107904 -0.000000515 -0.000018340 -0.000073942 -0.000000487 0.000065251 0.000043626 0.000000047 0.000265863 -0.000209780 -0.000001949 -0.000056083 -0.000031141 0.000000206 0.000041879 -0.000047610 -0.000000235 0.000062572 0.000019019 -0.000000355 -0.000013132 0.000048693 0.000000136 0.000047994 -0.000079052 -0.000000178 -0.000076586 -0.000086840 -0.000000150 0.000016490 0.000051954 -0.000000110 -0.000017272 -0.000033569 -0.000000036 -0.000061144 0.000098056 0.000000457 170.14579999999995 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000123043 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H9N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4877.inp" -scrdir="/scratch/" chk=000123043-Freq.chk nprocshared=8 mem=21GB #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 000123043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000509 0.000159 0.002329 0.000631 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.338275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.2525736726 158 372 158 47 47 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 23 23 23 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 0 170.14579999999995 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349037 0.000000 2.886434 1.463323 0.000000 5.174031 1.443478 2.502515 0.000000 2.462145 2.506712 1.441644 2.864796 0.000000 4.914726 2.503082 2.872104 1.447561 2.453992 0.000000 3.768059 2.883962 2.501808 2.464232 1.444447 1.381018 0.000000 5.285767 1.427960 2.538097 2.466463 3.833259 3.794448 4.310679 0.000000 6.577431 2.480843 3.809905 1.428971 4.293733 2.498526 3.763815 2.825489 0.000000 2.453378 2.553661 1.427890 3.840253 2.442022 4.296812 3.776414 3.036014 5.032198 0.000000 1.351714 3.806109 2.468465 4.295824 1.431094 3.764684 2.506956 5.005920 5.724784 2.764228 0.000000 6.644696 2.465124 3.818431 2.841260 4.971098 4.288819 5.142783 1.401693 2.442807 4.437172 6.252098 0.000000 7.205655 2.859336 4.322207 2.461451 5.160918 3.783113 4.925222 2.451068 1.399808 5.276386 6.559025 1.424682 0.000000 1.379577 3.818949 2.451551 4.950950 2.778183 5.088097 4.222062 4.435626 6.251401 1.401543 2.323431 5.835798 6.624077 0.000000 5.887262 3.483272 3.968413 2.190697 3.454466 1.096475 2.156588 4.655273 2.706259 5.393267 4.660269 4.902320 4.102209 6.155395 0.000000 4.076145 3.980193 3.483513 3.464550 2.191431 2.159579 1.096373 5.407050 4.655943 4.632575 2.725209 6.213604 5.902419 4.823589 2.501909 0.000000 5.151571 2.189790 2.779607 3.463916 4.208789 4.686798 4.975889 1.094658 3.919960 2.719748 5.157547 2.155736 3.436336 4.078856 5.624639 6.056071 0.000000 3.419821 2.827501 2.202865 4.253892 3.452696 4.995723 4.692446 2.756377 5.233863 1.093814 3.855977 4.106333 5.183627 2.152740 6.078422 5.621659 2.075135 0.000000 7.308530 3.468284 4.679948 2.179670 4.911131 2.707764 4.084653 3.922000 1.096538 5.985325 6.322528 3.441458 2.170601 7.130074 2.451680 4.791528 5.016496 6.272378 0.000000 2.083948 4.691955 3.464861 4.934698 2.189724 4.109990 2.735048 5.976579 6.341829 3.861901 1.097871 7.157046 7.317048 3.308046 4.822974 2.493043 6.208896 4.953057 6.793753 0.000000 7.429111 3.454736 4.702427 3.936632 5.949806 5.384189 6.214662 2.166931 3.433076 5.091768 7.167703 1.095374 2.186733 6.486539 5.979509 7.292767 2.477258 4.551903 4.344914 8.118812 0.000000 8.300651 3.954601 5.417501 3.454931 6.227946 4.666200 5.894392 3.440326 2.169601 6.349525 7.635960 2.188000 1.095295 7.707921 4.798284 6.820082 4.334098 6.196032 2.506277 8.366016 2.516221 0.000000 2.098049 4.723159 3.450778 5.948234 3.872998 6.168588 5.316355 5.118663 7.194491 2.175789 3.295101 6.511553 7.438154 1.095405 7.242062 5.890275 4.559018 2.487325 8.118188 4.173981 7.032117 8.501137 0.000000 C13H9N 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 0 170.14579999999995 AuxInfo=1/0/N:13,12,9,8,6,7,10,14,11,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:23N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s4;s3;s1s5;s8;s9s12;s1s10;s6;s7;s8;s10;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6038833 0.5359141 0.4016939 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= 5253 NPrTT= 27349 LenC2= 4955 LenP2D= 17538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.03D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -554.658106388965 -554.714896935655 -0.056790546689 -554.783747509578 -0.068850573924 -554.698924795110 0.084822714468 -554.789396057299 -0.090471262189 -554.798368074111 -0.008972016812 -554.798401205635 -0.000033131524 -554.798407307881 -0.000006102246 -554.798317858587 0.000089449294 -554.798317964381 -0.000000105794 -554.798318064849 -0.000000100468 -554.798318219091 -0.000000154243 -554.798318233651 -0.000000014559 -554.798318233785 -0.000000000135 -554.798318233924 -0.000000000138 -554.798318233925 -0.000000000002 -554.798318234 16 5.519524260969e+02 -2.826289875118e+03 9.502865571147e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912335. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.25D-15 1.39D-09 XBig12= 7.63D+02 1.42D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.25D-15 1.39D-09 XBig12= 1.33D+02 1.94D+00. 69 vectors produced by pass 2 Test12= 7.25D-15 1.39D-09 XBig12= 1.54D+00 1.80D-01. 69 vectors produced by pass 3 Test12= 7.25D-15 1.39D-09 XBig12= 1.82D-03 5.10D-03. 56 vectors produced by pass 4 Test12= 7.25D-15 1.39D-09 XBig12= 3.87D-07 6.82D-05. 13 vectors produced by pass 5 Test12= 7.25D-15 1.39D-09 XBig12= 2.04D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.39D-09 XBig12= 3.12D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.947 -0.919 159.185 0.002 0.000 55.627 510.679 -2.565 360.476 0.005 0.001 83.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.200S 2017-08-27T10:30:43.000+02:00 -13.99973 -9.93894 -9.93700 -9.93584 -9.93174 -9.93016 -9.92893 -9.91986 -9.91919 -9.91918 -9.91895 -9.91862 -9.91861 -9.91772 -0.86594 -0.80695 -0.76096 -0.73163 -0.70089 -0.68436 -0.66477 -0.59382 -0.58368 -0.56748 -0.54291 -0.49348 -0.48402 -0.46417 -0.44343 -0.42850 -0.40884 -0.39642 -0.39469 -0.37766 -0.37594 -0.37244 -0.35652 -0.34220 -0.33441 -0.31425 -0.29898 -0.29744 -0.27827 -0.25098 -0.22454 -0.20679 -0.20328 -0.08349 -0.08213 -0.04305 -0.02067 0.01780 0.07189 0.08440 0.09753 0.11178 0.11785 0.12179 0.12613 0.13281 0.13890 0.14356 0.16164 0.17686 0.18974 0.19952 0.21243 0.22271 0.22705 0.23042 0.24770 0.26020 0.26352 0.26764 0.27342 0.28549 0.28963 0.31226 0.31333 0.31807 0.32549 0.33075 0.33744 0.35117 0.35717 0.35967 0.36475 0.36947 0.37410 0.37922 0.38275 0.39454 0.40144 0.41087 0.41474 0.42145 0.42873 0.43892 0.45140 0.46476 0.47303 0.49397 0.50990 0.51423 0.55241 0.56851 0.57687 0.57701 0.59612 0.60640 0.62282 0.63589 0.64688 0.64960 0.67810 0.69523 0.75466 0.77676 0.80366 0.81642 0.86168 0.87578 0.91577 0.93208 0.93904 0.96620 0.97643 0.98775 1.00482 1.00939 1.01110 1.10598 1.13063 1.14861 1.18208 1.19278 1.21458 1.23979 1.26785 1.29298 1.38430 1.43473 1.45490 1.50379 22.24574 22.46011 22.49251 22.54999 22.56829 22.60115 22.64001 22.67305 22.68194 22.70414 22.74519 22.75720 22.78433 31.52043 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 N C C C C C C C C C C C C C H H H H H H H H H 0.006767 0.222640 0.267504 0.428343 0.334079 -0.466056 -0.437859 -0.374188 -0.430511 -0.302368 -0.513688 -0.255009 -0.238997 -0.368665 0.238741 0.236134 0.227090 0.222014 0.242263 0.255943 0.231742 0.232404 0.241677 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 N C C C C C C C C C C C C C 0.006767 0.222640 0.267504 0.428343 0.334079 -0.227314 -0.201725 -0.147098 -0.188248 -0.080354 -0.257744 -0.023267 -0.006594 -0.126988 0.00000 1.33560068e+00 4.42180489e-02 2.19395446e-05 2.31947287e+02 -9.19424182e-01 1.59184597e+02 2.20452327e-03 2.08822807e-04 5.56273263e+01 -8.0315 -7.8104 -0.0009 -0.0004 0.0008 13.1278 101.2697 104.2208 225.4290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 101.2696 104.2177 225.4288 236.9555 243.5657 376.2246 395.7556 426.3542 437.6110 493.9640 503.7698 542.8275 554.4516 615.2158 618.5965 703.8224 721.8114 736.0406 759.3453 804.8394 824.9092 831.3803 849.0774 867.3875 892.8387 928.8277 957.8966 967.8299 986.8461 996.8384 1000.6330 1031.2038 1044.5661 1105.3288 1158.1266 1178.3102 1185.6853 1229.4106 1231.1167 1261.7358 1287.5766 1312.4738 1351.6242 1387.0638 1402.7675 1423.6965 1441.8895 1449.8942 1484.9258 1511.6216 1568.2115 1577.5794 1615.6948 1628.0221 3109.4373 3120.2652 3123.7732 3133.8366 3137.6695 3144.8669 3149.8494 3163.6782 3167.9077 5.0524 3.7681 3.5387 4.9917 5.0688 2.8359 7.3050 2.9500 4.7590 5.6754 3.6275 2.7477 7.2012 3.6174 7.5444 5.9490 6.1049 2.9241 1.2587 1.7533 6.4216 1.7859 1.3741 4.3223 1.9341 1.5309 1.4183 1.4179 1.3856 1.3797 6.0921 2.2499 2.7547 2.1335 1.2857 1.1125 1.6596 1.7166 2.1329 1.4663 1.7331 2.9075 3.4079 2.0292 3.9596 2.3660 2.5266 2.9045 3.1795 3.5597 7.1374 5.9527 6.4588 6.6089 1.0911 1.0865 1.0866 1.0878 1.0883 1.0984 1.0945 1.0984 1.0979 0.0305 0.0241 0.1060 0.1651 0.1772 0.2365 0.6741 0.3159 0.5370 0.8159 0.5424 0.4770 1.3043 0.8067 1.7009 1.7363 1.8740 0.9334 0.4276 0.6692 2.5746 0.7273 0.5836 1.9160 0.9084 0.7781 0.7667 0.7825 0.7950 0.8078 3.5939 1.4096 1.7709 1.5358 1.0161 0.9100 1.3747 1.5287 1.9046 1.3753 1.6929 2.9509 3.6681 2.3002 4.5906 2.8255 3.0949 3.5974 4.1307 4.7924 10.3419 8.7286 9.9340 10.3205 6.2156 6.2322 6.2469 6.2945 6.3124 6.4005 6.3980 6.4771 6.4920 0.0198 0.0879 3.6819 0.0846 2.5303 0.3991 0.1744 14.6194 2.2700 0.0985 0.3026 0.4382 0.2040 3.5104 9.1768 0.2012 3.3793 15.3686 64.3686 0.1571 2.2706 10.4120 73.0433 3.5850 10.8987 11.0940 2.3870 2.2752 0.0081 0.1401 1.3316 10.8622 1.4135 3.7427 0.2388 1.8242 4.2142 5.8922 3.7008 15.3346 0.9279 2.0795 2.3298 2.8674 2.4410 10.1229 9.1927 2.6343 7.7808 15.6522 2.5243 22.1087 1.8511 6.6700 20.9343 1.3139 3.5335 1.8082 13.6859 27.9649 17.9857 24.6871 35.7606 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 -0.38 0.00 0.00 -0.14 0.00 0.00 0.37 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 -0.29 0.00 0.00 0.43 0.00 0.00 0.23 0.00 0.00 -0.38 0.00 0.00 -0.37 0.00 0.00 -0.04 0.00 0.00 0.31 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 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