Gaussian 09 GINC-KIMIK2160 CBGUSER 000152749 EM64L-G09RevD.01 2-Sep-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 198.15919999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26286.inp" -scrdir="/scratch/" chk=000152749.chk nprocshared=12 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 000152749 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 14 14 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 14.0030740 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 2 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 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 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 5 6 14 16 15 16 5 7 10 11 8 9 8 17 18 14 15 12 19 13 20 13 21 22 23 24 25 1.3464 1.3526 1.3492 1.3467 1.3492 1.3467 1.4107 1.4014 1.4052 1.3923 1.3802 1.4438 1.3873 1.0877 1.0844 1.3784 1.3784 1.392 1.0876 1.397 1.0886 1.3894 1.0857 1.0861 1.0853 1.0859 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 15 5 5 7 1 1 4 1 1 8 4 4 8 6 6 7 6 6 14 4 4 12 5 5 13 10 10 13 11 11 12 2 2 9 3 3 9 2 2 3 1 2 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 16 16 16 6 16 16 7 10 10 4 11 11 8 9 9 8 17 17 7 18 18 14 15 15 12 19 19 13 20 20 13 21 21 12 22 22 9 23 23 9 24 24 3 25 25 118.2171 114.9576 114.954 118.0756 120.336 121.5884 121.8503 120.0945 118.0552 124.1177 114.8867 120.9954 120.2081 120.6787 119.1127 117.5312 123.4332 119.0238 122.0871 122.0839 115.8289 120.394 120.6168 118.9892 121.6235 119.7834 118.5931 119.5804 120.1918 120.2278 120.0109 119.9192 120.0699 123.6543 113.4181 122.916 123.6606 113.8901 122.447 126.9445 116.5252 116.5303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 16 16 14 14 16 16 15 15 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 1 1 9 9 1 1 8 8 4 4 17 17 6 6 15 15 6 6 14 14 4 4 19 19 5 5 20 20 10 10 21 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 6 6 14 14 16 16 15 15 16 16 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 4 11 8 9 9 23 3 25 9 24 2 25 1 11 1 11 8 17 8 17 12 19 12 19 13 20 13 20 7 18 7 18 14 15 14 15 6 18 6 18 2 23 2 23 3 24 3 24 13 21 13 21 12 22 12 22 11 22 11 22 -0.0049 179.9988 0.0096 179.8915 0.0071 178.7989 -0.0072 -179.9981 -0.0076 179.4602 0.0075 179.9983 0.0049 -179.9987 179.9935 -0.0102 -0.0093 179.7269 -179.9976 -0.2614 0.01 -179.9964 179.9981 -0.0083 179.9996 -0.003 0.0032 -179.9994 -0.0139 -178.7532 -179.8888 1.3719 -149.8882 30.2026 29.9977 -149.9115 0.0133 178.8101 -179.727 -0.9302 -179.9222 1.3985 -0.0076 -178.6869 179.9225 0.499 0.0079 -179.4156 -0.0024 179.9993 -179.9961 0.0056 0.0042 179.9952 -179.9933 -0.0023 -0.0046 -179.9955 179.9937 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5933 LenP2D= 20421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.16D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.01748 0.02039 0.02049 0.02078 0.02104 0.02117 0.02128 0.02156 0.02157 0.02173 0.02182 0.02195 0.02213 0.02262 0.02311 0.02343 0.02371 0.02386 0.02414 0.03034 0.05439 0.12847 0.15246 0.15916 0.16000 0.16001 0.16006 0.16017 0.16039 0.16424 0.21630 0.22094 0.22485 0.23065 0.23343 0.23544 0.24010 0.24514 0.24680 0.25202 0.28002 0.34314 0.34994 0.35083 0.35115 0.35280 0.35312 0.35342 0.35430 0.35670 0.35933 0.40044 0.41756 0.41987 0.43814 0.45173 0.45698 0.46377 0.46798 0.46996 0.47840 0.49105 0.51318 0.52642 0.53680 0.54043 0.56570 0.58444 RFO step: Lambda=-1.55603318D-08. 1 2 0.00110282 0.00000073 0.00000051 0.00000008 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 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 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 2.61618 2.56112 2.58309 2.57996 2.57793 2.58589 2.74079 2.70745 2.70402 2.70675 2.72279 2.81163 2.63195 2.07138 2.06640 2.68426 2.69212 2.64076 2.07229 2.63983 2.06769 2.70753 2.06988 2.06996 2.07038 2.06665 2.06727 2.07496 2.02787 2.02645 2.04462 2.08360 2.15496 2.13672 2.06671 2.07975 2.13124 2.03001 2.12191 2.09261 2.08631 2.10424 2.08615 2.10055 2.09633 2.15982 2.10663 2.01670 2.09894 2.08046 2.10378 2.09840 2.05618 2.12860 2.10094 2.09686 2.08539 2.10474 2.09429 2.08415 2.14478 2.01132 2.12695 2.14547 2.05063 2.08708 2.20499 2.03924 2.03895 -0.00270 -3.14060 -0.00719 -3.14130 -0.00785 3.11634 -0.00553 3.13903 -0.00358 -3.14107 0.01110 -3.13346 0.00873 -3.13658 -3.13829 -0.00041 -0.00493 3.12900 -3.14086 -0.00692 0.00037 -3.14075 3.13617 -0.00494 3.13855 -0.00179 0.00052 -3.13982 0.01080 -3.11251 -3.13867 0.02120 -2.89338 0.23929 0.25566 -2.89486 -0.00423 3.11913 -3.13808 -0.01472 -3.13604 0.02409 0.01406 -3.10900 -3.14138 -0.00398 -0.00802 3.12938 -0.00042 3.14089 3.14069 -0.00119 -0.00058 -3.14140 3.13971 -0.00112 0.00053 3.14136 -3.14078 0.00005 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00004 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00006 0.00003 -0.00009 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 0.00013 -0.00004 0.00000 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00008 0.00009 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00009 -0.00007 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00010 -0.00005 -0.00005 0.00001 -0.00004 0.00013 -0.00009 -0.00005 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00007 0.00009 0.00016 0.00144 0.00135 0.00135 0.00127 0.00004 -0.00005 0.00004 -0.00004 0.00004 0.00004 0.00012 0.00011 -0.00008 0.00013 -0.00016 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00005 0.00006 0.00006 -0.00009 -0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00004 0.00000 -0.00002 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00008 0.00008 -0.00005 -0.00002 0.00007 0.00002 0.00003 0.00000 0.00002 -0.00008 0.00015 0.00019 0.00019 -0.00005 -0.00005 -0.00012 -0.00013 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00053 0.00055 0.00054 0.00057 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00028 -0.00007 -0.00031 0.00011 0.00011 0.00013 0.00014 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00009 0.00005 -0.00010 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00009 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00010 0.00010 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00010 0.00010 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00009 -0.00009 -0.00002 -0.00005 0.00008 -0.00001 -0.00005 0.00006 0.00003 0.00002 -0.00002 -0.00009 -0.00013 0.00010 0.00020 0.00015 0.00008 -0.00014 -0.00017 -0.00012 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00013 0.00196 0.00191 0.00189 0.00184 0.00004 -0.00004 0.00004 -0.00003 0.00000 -0.00024 0.00006 -0.00019 0.00003 0.00024 -0.00003 0.00019 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 2.61619 2.56113 2.58301 2.58005 2.57798 2.58579 2.74079 2.70742 2.70403 2.70678 2.72278 2.81160 2.63196 2.07138 2.06639 2.68430 2.69203 2.64073 2.07230 2.63979 2.06769 2.70755 2.06987 2.06995 2.07039 2.06665 2.06727 2.07491 2.02786 2.02648 2.04464 2.08356 2.15497 2.13674 2.06668 2.07977 2.13128 2.03001 2.12187 2.09260 2.08631 2.10425 2.08615 2.10046 2.09643 2.15977 2.10666 2.01671 2.09896 2.08042 2.10380 2.09841 2.05608 2.12870 2.10095 2.09688 2.08536 2.10472 2.09435 2.08411 2.14479 2.01140 2.12686 2.14545 2.05057 2.08715 2.20497 2.03920 2.03901 -0.00267 -3.14058 -0.00720 -3.14138 -0.00798 3.11644 -0.00533 3.13919 -0.00351 -3.14121 0.01094 -3.13358 0.00872 -3.13658 -3.13831 -0.00042 -0.00496 3.12897 -3.14087 -0.00694 0.00037 -3.14074 3.13616 -0.00495 3.13857 -0.00176 0.00053 -3.13980 0.01078 -3.11246 -3.13861 0.02134 -2.89142 0.24119 0.25755 -2.89303 -0.00419 3.11909 -3.13804 -0.01476 -3.13604 0.02384 0.01412 -3.10919 -3.14136 -0.00374 -0.00804 3.12958 -0.00041 3.14089 3.14069 -0.00118 -0.00057 -3.14139 3.13970 -0.00112 0.00052 3.14134 -3.14079 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.006368 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.261308e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 5 6 14 16 15 16 5 7 10 11 8 9 8 17 18 14 15 12 19 13 20 13 21 22 23 24 25 1.3844 1.3553 1.3669 1.3653 1.3642 1.3684 1.4504 1.4327 1.4309 1.4323 1.4408 1.4879 1.3928 1.0961 1.0935 1.4204 1.4246 1.3974 1.0966 1.3969 1.0942 1.4328 1.0953 1.0954 1.0956 1.0936 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 14 15 5 5 7 1 1 4 1 1 8 4 4 8 6 6 7 6 6 14 4 4 12 5 5 13 10 10 13 11 11 12 2 2 9 3 3 9 2 2 3 1 2 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 16 16 16 6 16 16 7 10 10 4 11 11 8 9 9 8 17 17 7 18 18 14 15 15 12 19 19 13 20 20 13 21 21 12 22 22 9 23 23 9 24 24 3 25 25 118.8863 116.1882 116.1073 117.1481 119.3812 123.4699 122.425 118.4135 119.1611 122.1113 116.3109 121.5764 119.8978 119.5367 120.564 119.5278 120.3529 120.111 123.7484 120.7012 115.5486 120.2605 119.2018 120.5376 120.2295 117.8106 121.9599 120.3749 120.141 119.4842 120.5928 119.9943 119.4129 122.8869 115.2399 121.8654 122.9266 117.4923 119.5807 126.3365 116.84 116.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 5 5 16 16 14 14 16 16 15 15 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 1 1 9 9 1 1 8 8 4 4 17 17 6 6 15 15 6 6 14 14 4 4 19 19 5 5 20 20 10 10 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 6 6 14 14 16 16 15 15 16 16 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 4 11 8 9 9 23 3 25 9 24 2 25 1 11 1 11 8 17 8 17 12 19 12 19 13 20 13 20 7 18 7 18 14 15 14 15 6 18 6 18 2 23 2 23 3 24 3 24 13 21 13 21 12 22 12 22 11 22 11 -0.1545 -179.9432 -0.4118 -179.983 -0.4498 178.553 -0.3168 179.8534 -0.2053 -179.9699 0.6363 -179.5339 0.5001 -179.7128 -179.8109 -0.0237 -0.2827 179.2786 -179.9579 -0.3966 0.0211 -179.9515 179.6894 -0.2832 179.8256 -0.1024 0.0298 -179.8982 0.6188 -178.3339 -179.8324 1.2149 -165.7783 13.7102 14.648 -165.8635 -0.2422 178.7131 -179.7989 -0.8436 -179.6818 1.3802 0.8057 -178.1323 -179.988 -0.2281 -0.4593 179.3005 -0.024 179.9595 179.9482 -0.0682 -0.0329 -179.9891 179.892 -0.0642 0.0301 179.9865 -179.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719875 0.000000 4.142909 2.409772 0.000000 2.409905 6.392247 6.343268 0.000000 1.346442 5.953869 5.478523 1.410700 0.000000 1.352626 3.724980 3.724965 2.730419 2.316185 0.000000 2.782325 5.652366 6.044890 1.401416 2.411414 2.366365 0.000000 2.414289 4.280222 4.822451 2.417644 2.763734 1.380195 1.387308 0.000000 2.357539 2.404522 2.404566 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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|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|V|V|V -14.01344 -14.01159 -14.00719 -9.96360 -9.95986 -9.95392 -9.94891 -9.94880 -9.93437 -9.93334 -9.93101 -9.92668 -9.92170 -9.92071 -9.92027 -9.91350 -0.93064 -0.89938 -0.83157 -0.80361 -0.76818 -0.75447 -0.70288 -0.69002 -0.63073 -0.61683 -0.59185 -0.57680 -0.56591 -0.50434 -0.49713 -0.48597 -0.47351 -0.46602 -0.43270 -0.41185 -0.40653 -0.40287 -0.38971 -0.38501 -0.38134 -0.37480 -0.36436 -0.33352 -0.33043 -0.32627 -0.29600 -0.29416 -0.28204 -0.25051 -0.24332 -0.22107 -0.21927 -0.20229 -0.10733 -0.08126 -0.07520 -0.04033 -0.02867 0.02978 0.07811 0.08941 0.09333 0.10087 0.12195 0.12458 0.12760 0.13432 0.14581 0.15070 0.17072 0.17292 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2.564481 4.869584 0.000000 2.613561 7.238432 5.968689 3.465880 2.170537 3.965431 4.628990 4.827772 4.875355 3.944257 1.094173 3.462848 2.183296 6.254695 4.754821 7.048893 5.602711 5.895926 5.040834 0.000000 5.326138 9.942466 9.503037 3.447779 3.942465 6.126389 4.682362 5.884350 7.572347 2.165580 3.441758 1.095334 2.190293 8.643218 8.143902 10.255775 4.879892 6.825812 2.504623 4.361734 0.000000 4.581197 9.428464 8.413801 3.938258 3.447530 5.781127 5.369579 6.142792 6.996354 3.439879 2.163604 2.189550 1.095375 8.291923 7.137302 9.413674 6.018167 7.224105 4.349792 2.523785 2.509805 0.000000 4.150324 2.084697 3.875983 5.163520 5.124908 2.842121 4.116928 2.783176 2.204804 6.522047 6.464825 7.582141 7.555771 1.095597 3.425999 3.293543 4.597729 2.150194 6.864969 6.743707 8.598638 8.558410 0.000000 2.497950 3.873950 2.105804 4.950972 3.785972 2.743818 5.067306 4.160369 2.182591 6.227356 4.335341 6.544960 5.724726 3.409664 1.093622 3.307867 6.120383 4.735533 7.126142 3.903402 7.620656 6.360064 4.356022 0.000000 6.026813 2.099838 2.102431 8.137067 7.399924 5.322322 7.575680 6.218453 3.834857 9.562008 8.305110 10.240252 9.671777 3.303851 3.302806 1.093954 8.352733 6.013924 10.216157 8.014962 11.334736 10.423958 4.174943 4.195842 0.000000 1.7259073 0.2715634 0.2354429 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5900 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.26D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -663.969592774080 -664.023870013718 -0.054277239639 -664.100017576359 -0.076147562641 -663.937468435976 0.162549140383 -664.108761506628 -0.171293070651 -664.125783346878 -0.017021840250 -664.125855201712 -0.000071854835 -664.125867025301 -0.000011823589 -664.125868783066 -0.000001757765 -664.125940395975 -0.000071612909 -664.125940340858 0.000000055117 -664.125940560189 -0.000000219330 -664.125940619383 -0.000000059194 -664.125940639812 -0.000000020429 -664.125940640798 -0.000000000986 -664.125940640860 -0.000000000062 -664.125940640853 0.000000000006 -664.125940641 17 6.621951301045e+02 -3.445249561711e+03 1.168406083619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87993395e+00 9.16001218e-01 1.58598501e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.024711042 -0.008280780 0.000066724 -0.009344881 0.007914503 -0.003667143 -0.004726601 -0.010106711 0.002981800 0.011404423 0.018843569 0.002227570 0.003382086 -0.000949135 0.000459233 -0.005096723 -0.036345440 -0.005454480 -0.009859381 0.020113743 0.002530539 0.021013124 0.034078020 0.004162440 0.008099154 0.005757612 0.000309148 0.019741109 0.001991900 0.000229144 0.020083603 -0.033051289 -0.004899083 0.011356490 0.024386005 0.003440789 -0.014313504 -0.023136108 -0.003155043 -0.013874863 0.028856981 -0.012755804 -0.000363878 -0.036883478 0.014810233 -0.021605372 -0.003539033 -0.001036950 0.004515103 0.004289535 0.000815080 -0.006368393 0.001977429 0.000860850 -0.000107596 0.006472147 0.000946393 -0.005304802 -0.002259195 -0.000344887 0.006448005 0.001324642 0.000121211 0.002847590 -0.005394102 -0.000777461 0.006239670 0.006119049 -0.002181150 0.008801656 -0.000596264 0.000546481 -0.008254976 -0.001583600 -0.000235632 0.036883478 0.012755021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.144543011409 -664.144551473794 -0.000008462385 -664.144551488785 -0.000000014991 -664.144551571728 -0.000000082943 -664.144551591686 -0.000000019958 -664.144551594267 -0.000000002582 -664.144551594284 -0.000000000016 -664.144551594310 -0.000000000026 -664.144551594 8 6.609293792261e+02 -3.406387985284e+03 1.149771661976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V -14.018050 -14.015924 -14.013381 -9.970570 -9.970287 -9.962082 -9.958625 -9.954860 -9.944962 -9.940497 -9.940210 -9.933839 -9.928113 -9.927733 -9.926920 -9.921092 -0.916021 -0.885097 -0.823278 -0.792248 -0.754973 -0.743974 -0.692775 -0.688485 -0.622870 -0.611182 -0.585593 -0.572090 -0.559485 -0.498109 -0.488637 -0.483340 -0.468938 -0.459726 -0.423972 -0.411811 -0.401704 -0.397262 -0.387561 -0.382828 -0.379427 -0.373247 -0.366967 -0.332206 -0.329471 -0.326535 -0.293391 -0.290918 -0.277009 -0.252378 -0.237231 -0.223549 -0.221955 -0.201785 -0.110663 -0.088164 -0.078802 -0.047642 -0.032997 0.019777 0.073791 0.079930 0.089153 0.093601 0.114781 0.116967 0.119951 0.128931 0.132920 0.139028 0.159977 0.166725 0.175885 0.186445 0.196978 0.202617 0.211711 0.220995 0.222289 0.231082 0.233525 0.252214 0.254085 0.259754 0.271298 0.278678 0.283830 0.295169 0.300952 0.312219 0.316648 0.317670 0.328380 0.332993 0.337368 0.347348 0.350836 0.357484 0.358371 0.362087 0.363062 0.381916 0.392102 0.395190 0.405608 0.406699 0.416661 0.421681 0.427490 0.433807 0.443547 0.452802 0.478938 0.482765 0.500887 0.522053 0.526282 0.542370 0.556350 0.574812 0.588634 0.598619 0.603946 0.615494 0.627122 0.634617 0.646925 0.663632 0.670269 0.682328 0.685233 0.719352 0.743511 0.768752 0.788502 0.814228 0.844889 0.882622 0.913640 0.919119 0.922281 0.929569 0.958905 0.965704 0.975425 1.007199 1.012300 1.058124 1.115857 1.131693 1.155598 1.175068 1.189851 1.194256 1.257232 1.276107 1.288800 1.369227 1.416107 1.443743 1.457512 1.500946 22.259210 22.412158 22.450788 22.480195 22.549200 22.554754 22.581732 22.601279 22.647519 22.666767 22.699104 22.737870 22.757231 31.494001 31.496092 31.557908 22.046035 22.046061 22.045177 15.954324 15.955664 15.954147 15.953662 15.953960 15.953056 15.953576 15.953972 15.953802 15.954531 15.955850 15.955882 15.954120 1.811245 1.810080 2.114536 1.555788 1.700944 1.626201 1.732993 1.658401 1.681389 1.591637 1.657002 1.717967 1.408330 1.431184 1.195670 1.343212 1.321327 1.519789 1.336229 1.443317 1.388322 1.095719 1.371046 1.314566 1.113685 1.353956 1.458908 1.470219 1.090013 1.451734 1.235210 1.375815 1.232343 1.971118 1.234423 1.378459 1.829038 1.899057 1.547455 1.564229 1.630425 1.604723 1.540727 1.775006 1.834970 1.315024 1.273136 1.209302 1.793297 1.405374 1.168084 1.271937 1.427396 1.551418 1.441361 1.486912 1.173566 2.089370 1.181347 1.163413 1.389708 1.352988 1.428478 1.758184 1.233484 1.145208 1.279287 1.391906 1.433500 1.534420 1.513032 1.596442 1.376639 1.470108 1.981792 1.944245 1.357604 2.006142 1.637735 1.669825 1.810942 1.649178 1.961718 1.530745 1.482712 2.362475 2.041764 1.847174 2.258463 2.283256 1.691390 2.342892 1.857343 2.723235 1.741258 1.874765 2.069007 1.786710 2.652126 1.595063 2.434465 2.706153 2.038105 2.348084 2.985164 2.145395 2.165378 3.377066 2.405594 2.302530 2.095773 2.092641 2.664605 2.457068 2.065968 2.194273 2.022702 2.218431 2.275615 2.280431 2.669405 2.714646 2.734521 2.800104 2.613665 2.821303 2.838381 2.869665 2.864022 2.977337 2.816903 2.907560 2.746483 2.607755 2.912060 2.958720 2.776646 2.591459 2.802637 2.822974 2.732525 3.451247 3.238254 3.796961 2.927642 4.044643 57.412007 57.412657 57.398678 57.406095 57.408448 57.402257 57.404301 57.403529 57.402784 57.398727 57.389382 57.390966 57.378941 80.070884 80.069242 80.068270 6.609293792261D+02 PT1807.600S Sat Sep 2 07:25:56 2017 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 N N N C C C C C C C C C C C C C H H H H H H H H H -0.020612 0.020171 0.024107 0.405647 -0.074053 0.100202 -0.323722 -0.347813 0.312353 -0.400580 -0.335288 -0.256007 -0.223499 -0.403303 -0.384658 -0.403153 0.250517 0.256852 0.242042 0.267278 0.241681 0.242489 0.261906 0.289198 0.258243 0.00000 -9.96208 -9.95863 -9.95486 -9.94496 -9.94050 -9.94021 -9.93384 -9.92811 -9.92773 -9.92692 -9.92109 -0.91602 -0.88510 -0.82328 -0.79225 -0.75497 -0.74397 -0.69278 -0.68849 -0.62287 -0.61118 -0.58559 -0.57209 -0.55948 -0.49811 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171 172 173 174 175 176 177 178 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15974 0.83026 0.88340 0.77530 0.95542 1.13257 0.83737 -0.04109 0.24438 0.28352 1.15984 0.83024 0.89715 0.74307 1.03428 1.04841 0.82309 0.08664 0.09018 0.28533 1.15985 0.83024 0.89799 0.74517 0.95269 1.13401 0.81697 -0.06878 0.24274 0.28595 1.17435 0.81389 0.75878 0.40885 0.92715 0.91256 0.77221 -0.17225 -0.21986 0.20864 1.17438 0.81382 0.76520 0.40808 0.87031 0.93160 0.77871 0.10176 0.03207 0.21487 1.17439 0.81385 0.76520 0.43268 0.90375 0.89527 0.77155 -0.07965 0.02156 0.21497 1.17440 0.81398 0.75540 0.55860 0.93288 0.93922 0.73292 0.03964 0.13801 0.23148 1.17435 0.81403 0.75189 0.53055 0.93684 0.92124 0.76626 0.05893 0.10133 0.24355 1.17435 0.81388 0.75859 0.42013 0.91225 0.92160 0.77527 -0.11432 -0.17058 0.22204 1.17438 0.81404 0.75329 0.55261 0.91157 0.94274 0.75987 0.06141 0.16987 0.24604 1.17440 0.81400 0.75699 0.54542 0.92567 0.93664 0.74555 0.00813 0.18506 0.22770 1.17442 0.81413 0.75569 0.54141 0.94530 0.90959 0.74635 0.15385 -0.03478 0.23977 1.17443 0.81414 0.75715 0.53947 0.92937 0.92604 0.74500 0.02812 0.06321 0.24268 1.17441 0.81401 0.76506 0.53993 0.87547 0.96136 0.74349 0.10124 0.18471 0.21020 1.17445 0.81397 0.77067 0.54416 0.89774 0.95297 0.71811 0.09828 0.19234 0.19157 1.17448 0.81423 0.78723 0.47926 0.96549 0.84602 0.74009 0.17119 0.19396 0.20327 0.51438 0.23888 0.51525 0.25324 0.51472 0.24702 0.51185 0.22168 0.51518 0.25056 0.51484 0.24875 0.51775 0.23867 0.51023 0.19762 0.51499 0.23106 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 N N N C C C C C C C C C C C C C H H H H H H H H H -0.060854 0.001777 0.003192 0.415681 -0.090799 0.086435 -0.316525 -0.298951 0.286792 -0.385827 -0.319567 -0.245739 -0.219598 -0.369868 -0.354267 -0.375211 0.246738 0.231518 0.238265 0.266465 0.234262 0.236407 0.243581 0.292149 0.253944 0.00000 1.88745544e+00 8.91780382e-01 8.10235871e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7974 2.2667 0.2059 5.3100 -90.9279 -86.3367 -96.4596 -1.3219 -0.2573 1.2649 0.3135 4.9047 -5.2182 -1.3219 -0.2573 1.2649 122.4554 18.3305 -1.4289 43.6376 -11.7945 1.4564 -9.7858 -1.5226 -0.4787 -1.2881 -4726.5591 -816.5093 -114.4648 68.0987 -23.3833 -60.3488 6.8287 -5.1327 -3.5760 -1022.9087 -917.8072 -181.3696 30.3516 3.0009 1.6135 0 -664.1445516 7.966E-9 1.865E-5 0.2331014,3.6465169,-3.8796182,-0.9827781,-0.191316,0.9404131 C01 [X(C13H9N3)] 1.8874554 0.8917804 0.0810236 @ 0.000005543 -0.000004815 -0.000003766 0.000047139 0.000042974 0.000004030 -0.000038917 0.000041462 0.000001473 -0.000018889 -0.000006550 0.000000130 0.000001002 0.000027123 -0.000002294 -0.000014028 -0.000001328 0.000009845 -0.000000286 -0.000007073 0.000001482 0.000012606 0.000010112 -0.000000294 0.000014236 -0.000023151 0.000009478 0.000012795 -0.000016583 -0.000000186 0.000034451 -0.000012738 0.000000997 -0.000004808 0.000023554 0.000003026 -0.000019847 -0.000021128 0.000000434 -0.000055658 -0.000008482 -0.000025032 0.000025898 0.000028006 -0.000021873 0.000013954 -0.000078485 0.000008652 0.000002849 -0.000000913 -0.000000075 0.000000671 -0.000008233 -0.000002251 -0.000002191 0.000000420 0.000000874 -0.000014644 0.000005275 0.000001172 -0.000002312 -0.000006625 0.000001768 0.000003782 0.000005508 0.000001684 0.000002357 0.000002854 0.000007749 -0.000005839 0.000000175 0.000009306 0.000000136 0.000008640 -0.000006330 198.15919999999994 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000152749 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19609.inp" -scrdir="/scratch/" chk=000152749-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 000152749 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 14 14 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 14.0030740 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 2 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 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| 0.000078 0.000019 0.016109 0.003920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.001847e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.5424004264 178 420 178 54 54 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 25 25 25 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 0 198.15919999999994 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855443 0.000000 4.190101 2.439335 0.000000 2.484644 6.578560 6.504207 0.000000 1.384422 6.125667 5.570418 1.450364 0.000000 1.355286 3.824082 3.799692 2.817056 2.359278 0.000000 2.848428 5.797265 6.222022 1.432720 2.460195 2.448237 0.000000 2.447210 4.408775 4.995562 2.445767 2.789988 1.440838 1.392770 0.000000 2.416208 2.448402 2.450152 4.304421 3.699044 1.487851 3.820269 2.556326 0.000000 3.770104 8.003763 7.889348 1.430905 2.487456 4.245865 2.522185 3.777381 5.732109 0.000000 2.419790 7.266226 6.333875 2.485901 1.432350 3.658866 3.772327 4.222323 4.833389 2.850331 0.000000 4.231164 8.868067 8.410321 2.452677 2.847258 5.050015 3.785166 4.897242 6.485838 1.397431 2.457942 0.000000 3.699665 8.541238 7.719321 2.842996 2.453125 4.811728 4.274207 5.074876 6.105057 2.455699 1.396936 1.432762 0.000000 3.732803 1.366915 2.782099 5.247865 4.909591 2.565068 4.433298 3.047308 1.420447 6.665985 6.141595 7.581009 7.353262 0.000000 2.830954 2.780509 1.364182 5.158238 4.209843 2.531319 4.970981 3.839581 1.424606 6.532729 5.024148 7.050578 6.397317 2.406785 0.000000 4.962322 1.365257 1.368395 7.043493 6.327677 4.228420 6.495201 5.148547 2.740916 8.468984 7.277195 9.162238 8.630483 2.319387 2.318712 0.000000 3.944525 6.461520 7.151234 2.191477 3.461077 3.450523 1.096126 2.166542 4.718544 2.772645 4.669024 4.160602 4.938630 5.113568 5.952457 7.295531 0.000000 3.426157 4.039651 5.142095 3.440683 3.882850 2.205460 2.159541 1.093491 2.791455 4.675531 5.315049 5.884281 6.149431 2.745691 4.187065 5.008090 2.498768 0.000000 4.663515 8.526079 8.663666 2.186590 3.478803 4.911923 2.766325 4.148893 6.389055 1.096609 3.946939 2.170861 3.454364 7.164107 7.327610 9.123865 2.564482 4.869584 0.000000 2.613560 7.238431 5.968689 3.465880 2.170537 3.965431 4.628989 4.827772 4.875355 3.944257 1.094173 3.462847 2.183296 6.254695 4.754820 7.048892 5.602711 5.895926 5.040834 0.000000 5.326137 9.942466 9.503037 3.447779 3.942465 6.126389 4.682362 5.884350 7.572347 2.165581 3.441758 1.095333 2.190293 8.643218 8.143902 10.255775 4.879892 6.825811 2.504622 4.361734 0.000000 4.581196 9.428464 8.413801 3.938258 3.447530 5.781127 5.369579 6.142792 6.996354 3.439879 2.163603 2.189550 1.095375 8.291923 7.137301 9.413674 6.018168 7.224105 4.349793 2.523785 2.509806 0.000000 4.150324 2.084697 3.875983 5.163520 5.124908 2.842121 4.116928 2.783176 2.204804 6.522047 6.464826 7.582141 7.555771 1.095598 3.425999 3.293543 4.597729 2.150194 6.864969 6.743707 8.598638 8.558410 0.000000 2.497950 3.873950 2.105803 4.950972 3.785972 2.743818 5.067306 4.160369 2.182591 6.227356 4.335342 6.544960 5.724727 3.409664 1.093622 3.307866 6.120383 4.735533 7.126143 3.903402 7.620656 6.360064 4.356022 0.000000 6.026813 2.099837 2.102431 8.137067 7.399924 5.322321 7.575680 6.218453 3.834857 9.562008 8.305110 10.240252 9.671777 3.303850 3.302806 1.093953 8.352733 6.013925 10.216158 8.014961 11.334736 10.423958 4.174943 4.195841 0.000000 C13H9N3 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 0 198.15919999999994 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,4,9,5,6,2,3,1/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:25N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s4;s6s7;s6;s4;s5;s10;s11s12;s2s9;s3s9;s2s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7259074 0.2715634 0.2354429 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= 6555 NPrTT= 34293 LenC2= 5900 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.26D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -664.003524758509 -664.043701174954 -0.040176416445 -664.113025717012 -0.069324542057 -663.890447637328 0.222578079683 -664.120216171249 -0.229768533921 -664.144295396459 -0.024079225210 -664.144439174832 -0.000143778373 -664.144456915934 -0.000017741102 -664.144460316557 -0.000003400623 -664.144551414926 -0.000091098369 -664.144551204839 0.000000210087 -664.144551664857 -0.000000460018 -664.144551717651 -0.000000052794 -664.144551750162 -0.000000032511 -664.144551751847 -0.000000001685 -664.144551751934 -0.000000000088 -664.144551751925 0.000000000010 -664.144551751938 -0.000000000014 -664.144551752 18 6.609293832120e+02 -3.406388003002e+03 1.149771667611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 2818572288 MDV= 2691549507 LenX= 2691549507 LenY= 2691517382 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.58D-15 1.28D-09 XBig12= 8.53D+02 1.92D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.58D-15 1.28D-09 XBig12= 1.26D+02 1.61D+00. 75 vectors produced by pass 2 Test12= 8.58D-15 1.28D-09 XBig12= 1.00D+00 1.07D-01. 75 vectors produced by pass 3 Test12= 8.58D-15 1.28D-09 XBig12= 1.02D-03 3.49D-03. 64 vectors produced by pass 4 Test12= 8.58D-15 1.28D-09 XBig12= 3.30D-07 5.56D-05. 15 vectors produced by pass 5 Test12= 8.58D-15 1.28D-09 XBig12= 3.65D-11 7.79D-07. 2 vectors produced by pass 6 Test12= 8.58D-15 1.28D-09 XBig12= 5.38D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.315 8.980 157.740 0.148 0.440 61.905 570.971 34.613 374.187 1.066 2.970 95.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.300S Sat Sep 2 07:28:02 2017 -14.01805 -14.01592 -14.01338 -9.97057 -9.97029 -9.96208 -9.95863 -9.95486 -9.94496 -9.94050 -9.94021 -9.93384 -9.92811 -9.92773 -9.92692 -9.92109 -0.91602 -0.88510 -0.82328 -0.79225 -0.75497 -0.74397 -0.69278 -0.68848 -0.62287 -0.61118 -0.58559 -0.57209 -0.55948 -0.49811 -0.48864 -0.48334 -0.46894 -0.45973 -0.42397 -0.41181 -0.40170 -0.39726 -0.38756 -0.38283 -0.37943 -0.37325 -0.36697 -0.33221 -0.32947 -0.32653 -0.29339 -0.29092 -0.27701 -0.25238 -0.23723 -0.22355 -0.22195 -0.20178 -0.11066 -0.08816 -0.07880 -0.04764 -0.03300 0.01978 0.07379 0.07993 0.08915 0.09360 0.11478 0.11697 0.11995 0.12893 0.13292 0.13903 0.15998 0.16672 0.17589 0.18645 0.19698 0.20262 0.21171 0.22100 0.22229 0.23108 0.23353 0.25221 0.25409 0.25976 0.27130 0.27868 0.28383 0.29517 0.30095 0.31222 0.31665 0.31767 0.32838 0.33299 0.33737 0.34735 0.35084 0.35749 0.35837 0.36209 0.36306 0.38192 0.39210 0.39519 0.40561 0.40670 0.41666 0.42168 0.42749 0.43381 0.44355 0.45280 0.47894 0.48276 0.50089 0.52205 0.52628 0.54237 0.55635 0.57481 0.58863 0.59862 0.60395 0.61549 0.62712 0.63462 0.64692 0.66363 0.67027 0.68233 0.68523 0.71935 0.74351 0.76875 0.78850 0.81423 0.84489 0.88262 0.91364 0.91912 0.92228 0.92957 0.95890 0.96570 0.97543 1.00720 1.01230 1.05812 1.11586 1.13169 1.15560 1.17507 1.18985 1.19426 1.25723 1.27611 1.28880 1.36923 1.41611 1.44374 1.45751 1.50095 22.25921 22.41216 22.45079 22.48020 22.54920 22.55475 22.58173 22.60128 22.64752 22.66677 22.69910 22.73787 22.75723 31.49400 31.49609 31.55791 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 N N N C C C C C C C C C C C C C H H H H H H H H H -0.060864 0.001775 0.003189 0.415671 -0.090788 0.086451 -0.316525 -0.298951 0.286778 -0.385824 -0.319566 -0.245740 -0.219598 -0.369862 -0.354264 -0.375208 0.246739 0.231517 0.238263 0.266465 0.234262 0.236407 0.243580 0.292151 0.253944 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 16 N N N C C C C C C C C C C C C C -0.060864 0.001775 0.003189 0.415671 -0.090788 0.086451 -0.069787 -0.067434 0.286778 -0.147560 -0.053101 -0.011478 0.016809 -0.126282 -0.062113 -0.121264 0.00000 -1.88909769e+00 8.89050131e-01 -7.20766730e-02 2.93314628e+02 8.97984737e+00 1.57739504e+02 1.48400919e-01 4.39876067e-01 6.19048886e+01 -6.7613 -0.0009 -0.0007 -0.0005 2.1539 7.6257 23.4703 60.6450 108.8415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1487 60.6405 108.8375 157.5395 171.9697 260.7779 278.1636 316.5919 384.7264 393.8389 432.6136 475.5659 481.0205 518.6617 556.7236 564.1656 609.8823 622.3286 689.5210 721.4688 734.1753 755.8957 767.2618 799.3592 841.8932 850.1197 887.4502 899.9746 920.7871 946.2431 966.5970 975.6629 987.4312 989.7109 999.9519 1016.4134 1042.7672 1105.2499 1125.2545 1145.6954 1158.5793 1169.0543 1226.9403 1239.1200 1252.6321 1290.4644 1303.3441 1332.5914 1355.9938 1394.7183 1401.7628 1409.6614 1426.2550 1458.6064 1502.3012 1507.6463 1544.8840 1553.0788 1592.7458 1624.7486 3124.9539 3131.3606 3135.0336 3140.3802 3157.8600 3165.6555 3168.5146 3170.4710 3172.4880 5.1059 5.5039 5.4478 4.0136 4.1420 4.1820 7.0797 5.0410 3.9707 3.6993 4.0944 4.1415 3.2155 7.1772 3.7436 7.5253 8.5243 7.7745 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