Gaussian 09 GINC-KIMIK2132 CBGUSER 000073885 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29189.inp" -scrdir="/scratch/" chk=000073885.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 2 4 8 9 5 10 11 4 6 7 12 6 13 14 15 16 17 1.538 1.5025 1.0966 1.0973 1.5003 1.0966 1.0972 1.3441 1.4488 1.4981 1.0867 1.3399 1.086 1.0855 1.0953 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 8 1 1 1 5 5 10 4 4 6 1 1 3 2 2 6 3 3 5 3 3 3 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 7 7 3 12 12 6 13 13 5 14 14 15 16 17 16 17 17 115.1023 108.8164 109.2061 109.1312 107.9351 106.2908 114.7739 108.8795 109.2707 109.2154 108.0291 106.3403 120.2351 122.8238 116.9336 123.0525 116.8724 120.0686 122.6701 117.8524 119.4711 121.7525 118.3807 119.8624 110.632 110.5622 111.9162 108.4836 107.5629 107.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 2 2 8 8 9 9 1 1 10 10 11 11 6 6 7 7 4 4 7 7 4 4 4 6 6 6 2 2 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 6 6 6 6 5 10 11 5 10 11 5 10 11 3 12 3 12 3 12 6 13 6 13 6 13 1 12 1 12 5 14 5 14 15 16 17 15 16 17 3 14 3 14 -17.5321 -140.2782 103.9652 -140.3509 96.9031 -18.8536 104.0217 -18.7244 -134.481 12.1607 -168.7683 134.8111 -46.1179 -110.0792 68.9918 12.2792 -168.6542 134.8442 -46.0891 -109.8931 69.1736 0.4047 -178.6378 179.3778 0.3354 -7.3323 173.427 173.6356 -5.6051 -119.2639 120.5342 0.672 59.741 -60.4609 179.6769 0.3084 179.538 -178.7438 0.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1933 LenP2D= 7365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.36D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00786 0.01250 0.01402 0.01634 0.01756 0.02028 0.02324 0.03857 0.04751 0.05501 0.05946 0.07077 0.07169 0.09267 0.09341 0.09659 0.11946 0.15337 0.15819 0.15971 0.15997 0.16034 0.16480 0.20370 0.20673 0.23230 0.24901 0.28397 0.30830 0.31283 0.32976 0.33650 0.33999 0.34070 0.34147 0.34219 0.34377 0.35079 0.35114 0.35269 0.35638 0.37989 0.53475 0.56534 RFO step: Lambda=-4.00366474D-08. 1 2 0.00054249 0.00000024 0.00000073 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.92760 2.87869 2.09037 2.10398 2.87561 2.09041 2.10338 2.58780 2.80064 2.86644 2.07513 2.58172 2.07397 2.07600 2.09399 2.09303 2.08594 1.95270 1.91857 1.90893 1.93007 1.89615 1.85459 1.94384 1.92176 1.91375 1.93347 1.89286 1.85581 2.07405 2.14828 2.06075 2.11405 2.06815 2.09864 2.09972 2.07471 2.10698 2.11975 2.06122 2.10185 1.93834 1.94144 1.94869 1.86277 1.88428 1.88489 -0.76203 -2.91399 1.33313 -2.91352 1.21770 -0.81837 1.33973 -0.81223 -2.84830 0.55019 -2.66485 2.69517 -0.51987 -1.55900 1.50915 0.53447 -2.67060 2.67973 -0.52534 -1.57299 1.50513 -0.03724 -3.10411 3.08845 0.02158 -0.25584 2.91498 2.90086 -0.21151 -2.09969 2.11143 0.00442 1.02612 -1.04595 3.13022 -0.02083 3.09086 -3.09776 0.01393 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00004 0.00002 -0.00005 0.00005 0.00002 -0.00003 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00015 0.00017 -0.00013 0.00026 -0.00016 0.00000 -0.00012 0.00016 -0.00017 0.00031 -0.00018 -0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00005 0.00002 -0.00004 -0.00007 -0.00002 0.00007 0.00005 -0.00054 -0.00096 -0.00095 -0.00089 -0.00132 -0.00131 -0.00092 -0.00135 -0.00134 0.00047 0.00025 0.00078 0.00056 0.00083 0.00061 0.00047 0.00024 0.00081 0.00059 0.00087 0.00064 -0.00024 -0.00001 -0.00012 0.00011 0.00011 0.00001 -0.00001 -0.00010 -0.00021 -0.00018 -0.00016 -0.00010 -0.00006 -0.00005 -0.00024 -0.00014 0.00000 0.00009 0.00004 0.00002 -0.00010 0.00003 -0.00006 -0.00014 0.00008 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00004 -0.00010 0.00001 0.00000 -0.00002 -0.00008 0.00000 0.00011 -0.00009 0.00008 0.00006 -0.00002 -0.00019 0.00009 0.00000 0.00005 0.00002 0.00002 -0.00003 0.00009 -0.00011 0.00003 0.00002 0.00002 -0.00005 -0.00005 0.00010 -0.00006 -0.00008 0.00002 0.00007 0.00012 -0.00005 -0.00007 0.00020 0.00006 0.00012 0.00013 -0.00001 0.00005 0.00008 -0.00006 0.00000 -0.00045 -0.00031 -0.00049 -0.00034 -0.00038 -0.00023 0.00013 -0.00007 0.00021 0.00001 0.00033 0.00013 0.00036 0.00022 0.00038 0.00023 -0.00004 0.00028 -0.00005 0.00027 -0.00094 -0.00105 -0.00101 -0.00092 -0.00103 -0.00100 -0.00020 -0.00053 0.00000 -0.00033 0.00000 -0.00005 -0.00006 0.00005 -0.00011 -0.00009 0.00010 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00009 0.00003 0.00001 -0.00016 0.00009 -0.00013 0.00037 -0.00025 0.00009 -0.00006 0.00015 -0.00036 0.00040 -0.00018 0.00004 -0.00003 0.00004 0.00000 0.00010 -0.00016 0.00006 0.00001 -0.00002 -0.00002 -0.00010 0.00010 -0.00001 -0.00006 -0.00002 0.00000 0.00010 0.00001 -0.00002 -0.00033 -0.00091 -0.00083 -0.00076 -0.00133 -0.00126 -0.00084 -0.00141 -0.00134 0.00002 -0.00006 0.00029 0.00021 0.00045 0.00038 0.00060 0.00017 0.00102 0.00060 0.00119 0.00077 0.00012 0.00021 0.00026 0.00034 0.00007 0.00029 -0.00006 0.00016 -0.00115 -0.00122 -0.00118 -0.00102 -0.00109 -0.00105 -0.00044 -0.00067 -0.00001 -0.00023 2.92761 2.87865 2.09032 2.10403 2.87550 2.09031 2.10348 2.58776 2.80068 2.86644 2.07515 2.58172 2.07398 2.07597 2.09390 2.09306 2.08595 1.95253 1.91866 1.90880 1.93044 1.89591 1.85468 1.94379 1.92190 1.91339 1.93386 1.89268 1.85586 2.07402 2.14832 2.06075 2.11415 2.06799 2.09870 2.09973 2.07469 2.10697 2.11965 2.06132 2.10183 1.93828 1.94143 1.94869 1.86287 1.88430 1.88486 -0.76236 -2.91489 1.33230 -2.91428 1.21637 -0.81962 1.33889 -0.81364 -2.84963 0.55021 -2.66491 2.69546 -0.51966 -1.55854 1.50952 0.53506 -2.67043 2.68076 -0.52474 -1.57179 1.50590 -0.03712 -3.10390 3.08870 0.02192 -0.25577 2.91527 2.90080 -0.21135 -2.10084 2.11021 0.00324 1.02510 -1.04704 3.12918 -0.02127 3.09020 -3.09777 0.01370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000012 0.002202 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060858e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 2 4 8 9 5 10 11 4 6 7 12 6 13 14 15 16 17 1.5492 1.5233 1.1062 1.1134 1.5217 1.1062 1.1131 1.3694 1.482 1.5169 1.0981 1.3662 1.0975 1.0986 1.1081 1.1076 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 8 1 1 1 5 5 10 4 4 6 1 1 3 2 2 6 3 3 5 3 3 3 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 7 7 3 12 12 6 13 13 5 14 14 15 16 17 16 17 17 111.8813 109.9258 109.3735 110.585 108.6416 106.2601 111.3741 110.1086 109.6496 110.7796 108.4526 106.3302 118.8343 123.0874 118.0723 121.1259 118.4963 120.2432 120.3053 118.8719 120.7213 121.4526 118.0991 120.427 111.0587 111.2365 111.6519 106.7287 107.9615 107.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 9 9 9 2 2 8 8 9 9 1 1 10 10 11 11 6 6 7 7 4 4 7 7 4 4 4 6 6 6 2 2 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 6 6 6 5 10 11 5 10 11 5 10 11 3 12 3 12 3 12 6 13 6 13 6 13 1 12 1 12 5 14 5 14 15 16 17 15 16 17 3 14 3 -43.6609 -166.9592 76.3827 -166.9325 69.7692 -46.8889 76.7609 -46.5373 -163.1954 31.5235 -152.6847 154.4217 -29.7865 -89.324 86.4677 30.6227 -153.0142 153.5373 -30.0996 -90.1256 86.2375 -2.1337 -177.8524 176.9551 1.2364 -14.6583 167.0162 166.2069 -12.1186 -120.3031 120.9762 0.2532 58.7922 -59.9284 179.3485 -1.1937 177.0933 -177.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.537982 0.000000 2.503356 2.912350 0.000000 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0.02262 0.02021 0.02453 0.00843 -0.03300 0.01058 0.02929 -0.13382 0.03686 -0.04446 0.06334 0.05091 0.05114 0.00024 0.09061 0.09325 -0.03860 -0.28949 -0.16829 -0.78028 0.53617 -0.13544 -0.03726 -0.45370 -0.65707 -0.91877 1.29110 1.21543 0.35128 0.27400 -0.04147 -0.15192 -0.05495 0.00717 -0.15483 0.19007 -0.66744 -0.26349 -0.05578 -0.08083 0.05272 -0.16552 0.49090 -0.24257 -0.42108 0.19539 -0.51250 -0.04457 0.53772 -0.21288 -0.29661 -0.29565 0.11723 -0.00105 -0.33576 -0.30268 -0.55087 -1.25204 -0.33151 -0.74712 0.36825 0.32054 -0.02935 0.30381 -0.62288 -1.98093 -0.85473 -0.43390 0.12215 -0.35567 -0.47654 -0.00475 -0.04090 -0.07843 0.04875 0.01691 -0.10735 -0.04588 0.04628 0.01994 -0.00004 -0.00008 -0.00017 -0.00019 -0.00002 -0.00013 -0.00027 0.02169 -0.05737 -0.01062 0.09745 0.01686 0.07586 0.04131 -0.03721 0.05575 -0.10990 0.00496 0.00208 0.00450 -0.22753 -0.09498 -0.02102 -0.06666 -0.00576 0.00130 0.00322 -0.00519 -0.00274 -0.02037 0.00259 -0.04148 -0.05925 -0.00502 0.02689 0.06340 -0.09694 0.03689 0.06559 -0.01051 -0.03203 0.02681 -0.06722 -0.01967 0.02563 0.06898 -0.04072 -0.08636 0.00478 0.01836 -0.04658 0.02814 0.01639 0.07155 -0.04057 -0.02304 -0.08992 -0.01422 -0.01190 0.01154 -0.01832 -0.05637 0.00725 -0.00756 0.00236 -0.14942 -0.01168 0.23723 0.04482 0.04383 -0.10593 0.08599 0.13838 0.23009 -0.76286 0.01658 -0.89266 0.25807 0.07962 0.32159 0.71513 -0.32253 -0.02461 0.01381 -0.00145 0.00343 0.00800 0.00772 -0.00847 0.00141 -0.00140 0.00045 0.00102 0.00085 -0.00073 0.00029 0.00343 -0.00797 -0.00611 -0.00472 0.02105 0.00670 0.02223 -0.00810 -0.02538 0.04154 -0.04112 0.00012 0.00322 0.00619 -0.17516 -0.07859 0.01140 -0.08449 -0.00908 0.00001 0.01382 -0.05020 0.09195 -0.85120 0.31786 -0.25109 -0.64544 -0.08080 0.33840 0.92478 -0.89202 -0.02708 1.05967 0.21375 -0.57580 0.42283 -0.57427 0.02759 0.11229 0.52485 -0.31369 -0.82604 -0.13984 -0.75071 -0.96350 -0.07374 -0.62274 -0.00124 -0.47090 -0.24268 -1.03891 0.35625 0.06759 0.06734 0.48239 -0.63979 -0.04583 0.60066 0.06020 0.03960 -0.01774 -1.22682 -0.60499 -0.69825 0.08249 0.32658 0.11498 -0.09976 1.08775 0.02109 2.21211 -0.49320 -0.28777 0.03029 -1.11381 0.14541 0.10252 -0.02965 -0.00881 -0.01540 -0.12004 -0.07605 0.10429 0.01275 1 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.17422 0.81424 0.72661 0.61458 0.87886 0.88778 0.92652 0.08754 0.12984 0.20018 1.17422 0.81425 0.72692 0.62380 0.90444 0.86405 0.92649 0.17204 0.04787 0.19995 1.17437 0.81406 0.75745 0.33957 0.90294 0.92509 0.77611 -0.14445 -0.18863 0.20552 1.17438 0.81407 0.74601 0.53320 0.89397 0.93919 0.77483 0.11522 0.16489 0.25661 1.17441 0.81413 0.75408 0.49190 0.93552 0.91106 0.75022 0.02838 0.09468 0.24142 1.17436 0.81404 0.75321 0.50823 0.94126 0.91927 0.77672 0.05478 0.13879 0.25688 1.17417 0.81429 0.72659 0.71676 0.88530 0.93628 0.92518 0.14701 0.25977 0.22603 0.51766 0.26741 0.51732 0.26210 0.51722 0.26593 0.51661 0.26153 0.52211 0.25398 0.52185 0.26279 0.52188 0.24835 0.51308 0.26340 0.51289 0.26202 0.51475 0.26361 -0.3998 -0.1356 -0.0294 0.4232 -39.4670 -40.6181 -45.0842 0.4338 0.0765 0.2280 2.2561 1.1050 -3.3611 0.4338 0.0765 0.2280 -4.1902 3.3626 -0.1393 -0.2432 1.9347 0.3727 -2.3114 -0.4690 0.3677 0.1588 -659.3691 -312.3395 -69.6227 -7.2853 -1.5133 -9.1660 3.2019 0.9599 -1.6269 -157.4602 -116.1710 -70.9732 1.0472 0.5733 4.3814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.549221 0.000000 2.520414 2.907912 0.000000 1.523340 2.545528 1.369403 0.000000 2.536544 1.521707 2.485133 2.871431 0.000000 2.872016 2.506023 1.482036 2.455456 1.366187 0.000000 3.941479 4.399938 1.516853 2.538514 3.826219 2.571586 0.000000 1.106178 2.189016 3.391401 2.174658 3.480650 3.895348 4.692704 0.000000 1.113381 2.187252 3.025071 2.155102 2.923351 3.254162 4.389535 1.775651 0.000000 2.191375 1.106195 3.929645 3.489214 2.175694 3.379858 5.438728 2.594890 2.442540 0.000000 2.190593 1.113062 3.290284 2.933526 2.150979 3.013716 4.650086 2.445932 3.093079 1.776223 0.000000 2.263318 3.514561 2.143809 1.098113 3.967570 3.464403 2.769480 2.490786 2.773799 4.398361 3.772958 0.000000 3.510109 2.265586 3.487526 3.967000 1.097495 2.145442 4.704349 4.395586 3.766371 2.499395 2.772043 5.063982 0.000000 3.952007 3.513885 2.221930 3.423286 2.143247 1.098571 2.748824 4.989484 4.227265 4.289738 3.977640 4.343186 2.483253 0.000000 4.560455 4.998638 2.176379 3.266872 4.204813 2.864069 1.108092 5.421529 4.782442 5.953686 5.415740 3.534602 4.958124 2.710553 0.000000 4.592037 4.774793 2.178227 3.272153 4.094476 2.874638 1.107585 5.299641 5.193007 5.848224 4.818256 3.551976 4.855430 2.856739 1.777962 0.000000 4.193855 4.946199 2.180562 2.674473 4.651457 3.509730 1.103833 4.750602 4.644241 5.985535 5.140534 2.442211 5.615980 3.824312 1.789050 1.789032 0.000000 4.8101295 2.3044582 1.6415057 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.72D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -272.141645132917 -272.202105231947 -0.060460099030 -272.315442558354 -0.113337326407 -272.313498205122 0.001944353232 -272.317711932983 -0.004213727861 -272.317846091349 -0.000134158366 -272.317851484979 -0.000005393631 -272.317854745728 -0.000003260749 -272.317869076726 -0.000014330998 -272.317869194573 -0.000000117847 -272.317869177911 0.000000016662 -272.317869199765 -0.000000021853 -272.317869200803 -0.000000001038 -272.317869200807 -0.000000000005 -272.317869200817 -0.000000000010 -272.317869200819 -0.000000000002 -272.317869201 16 2.712419613906e+02 -1.204119852274e+03 3.743372746135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353081. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57302565e-01 -5.33513772e-02 -1.15776948e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000332842 -0.003055746 0.002215867 -0.002828808 0.001207968 -0.001890934 0.015837320 0.000655843 0.000828601 -0.005822209 -0.012786256 -0.003605849 -0.015505224 0.006097442 0.002638192 0.007694745 0.009460744 0.000706680 0.003455563 -0.005296938 -0.000296592 -0.002464679 -0.006633427 -0.002471428 -0.002124187 -0.005236526 0.007041904 -0.007049916 0.001775190 0.002047772 -0.005079229 0.001726372 -0.007180179 0.004045602 -0.007034554 -0.000299758 -0.005598482 0.006775858 0.000201446 0.005143776 0.007020256 0.000289040 0.004378872 0.005217957 0.004782827 0.003925169 0.005432179 -0.004706549 0.002324529 -0.005326362 -0.000301040 0.015837320 0.005649798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -272.324337661206 -272.324391360469 -0.000053699263 -272.324391054363 0.000000306106 -272.324391574802 -0.000000520439 -272.324399850582 -0.000008275780 -272.324399896686 -0.000000046104 -272.324399886959 0.000000009728 -272.324399920301 -0.000000033342 -272.324399921564 -0.000000001263 -272.324399921562 0.000000000002 -272.324399921583 -0.000000000021 -272.324399922 11 2.707731112836e+02 -1.197667154684e+03 3.713838365223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352510. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.900717 -9.896172 -9.894608 -9.893270 -9.891913 -9.888284 -9.884255 -0.755658 -0.686441 -0.661179 -0.609377 -0.541681 -0.515788 -0.438164 -0.419938 -0.385412 -0.383284 -0.359162 -0.354300 -0.335173 -0.327427 -0.314677 -0.283282 -0.269011 -0.251076 -0.174256 -0.048704 0.043109 0.098205 0.113334 0.117708 0.125314 0.141920 0.150553 0.159451 0.174486 0.183896 0.186494 0.196634 0.204321 0.208640 0.229667 0.244365 0.258768 0.289002 0.301320 0.310957 0.317236 0.337416 0.350257 0.353367 0.362959 0.378212 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0.50798 0.27502 0.51645 0.26035 0.51592 0.26782 0.51565 0.26600 0.50794 0.27031 0.50798 0.26687 0.51087 0.26775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H -0.439466 -0.455185 0.417147 -0.384109 -0.190270 -0.317404 -0.807289 0.207692 0.215702 0.210077 0.217007 0.223201 0.216262 0.218344 0.221755 0.225155 0.221382 0.00000 -8.03548866e-02 -2.94875862e-02 -2.43149885e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2042 -0.0749 -0.0618 0.2262 -39.3890 -40.7213 -45.5024 0.3730 0.0766 0.6302 2.4819 1.1496 -3.6315 0.3730 0.0766 0.6302 -2.6914 3.0953 -2.2555 -0.1771 2.4571 -0.3617 -0.9335 0.4736 0.5117 0.6316 -657.3410 -310.4830 -80.3646 -6.5425 4.5599 -8.0278 2.6346 7.2472 -9.2446 -156.7225 -122.7128 -72.9313 0.6540 1.1480 3.9039 0 -272.3243999 8.444E-9 3.217E-5 1.8452504,0.854702,-2.6999524,0.277327,0.0569219,0.4685355 C01 [X(C7H10)] -0.0803549 -0.0294876 -0.024315 @ 0.000007578 -0.000087284 -0.000084752 -0.000043218 0.000080116 0.000093122 -0.000004459 -0.000045131 0.000012592 0.000003119 0.000082954 0.000001455 0.000010659 -0.000055316 -0.000010054 0.000009995 0.000028121 0.000027578 0.000019473 0.000022075 0.000022723 -0.000010598 0.000013562 0.000007024 0.000017915 0.000008507 0.000009803 0.000014953 -0.000019397 -0.000026909 0.000023725 -0.000013123 -0.000027479 -0.000008029 -0.000013786 0.000006590 -0.000007284 0.000001470 0.000009903 -0.000012909 0.000001842 -0.000014041 -0.000022097 -0.000005431 -0.000016131 -0.000001386 0.000000239 -0.000016288 0.000002562 0.000000583 0.000004864 84.0749 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000073885 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28662.inp" -scrdir="/scratch/" chk=000073885-Freq.chk nprocshared=4 mem=3GB #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 000073885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000040 0.009366 0.002612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.191981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 283.1858023109 90 208 90 26 26 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.549222 0.000000 2.520414 2.907913 0.000000 1.523340 2.545529 1.369403 0.000000 2.536544 1.521707 2.485134 2.871432 0.000000 2.872015 2.506023 1.482036 2.455456 1.366188 0.000000 3.941478 4.399938 1.516853 2.538513 3.826219 2.571586 0.000000 1.106179 2.189016 3.391401 2.174658 3.480649 3.895348 4.692703 0.000000 1.113380 2.187252 3.025071 2.155102 2.923351 3.254162 4.389535 1.775652 0.000000 2.191375 1.106195 3.929646 3.489216 2.175694 3.379858 5.438729 2.594891 2.442540 0.000000 2.190593 1.113062 3.290284 2.933526 2.150979 3.013716 4.650085 2.445932 3.093079 1.776224 0.000000 2.263318 3.514562 2.143809 1.098112 3.967570 3.464403 2.769479 2.490786 2.773799 4.398362 3.772958 0.000000 3.510108 2.265586 3.487525 3.967000 1.097494 2.145441 4.704349 4.395586 3.766370 2.499395 2.772043 5.063982 0.000000 3.952006 3.513885 2.221930 3.423286 2.143247 1.098571 2.748824 4.989483 4.227264 4.289738 3.977640 4.343186 2.483253 0.000000 4.560454 4.998639 2.176378 3.266872 4.204813 2.864069 1.108093 5.421529 4.782442 5.953686 5.415740 3.534602 4.958123 2.710553 0.000000 4.592037 4.774794 2.178227 3.272153 4.094477 2.874639 1.107585 5.299641 5.193007 5.848225 4.818256 3.551976 4.855430 2.856739 1.777962 0.000000 4.193854 4.946199 2.180562 2.674472 4.651457 3.509730 1.103832 4.750601 4.644241 5.985535 5.140533 2.442210 5.615980 3.824311 1.789050 1.789031 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,2,5,1,6,4,3/CRV:3.3,5.3,6.3,7.3/rA:17CCC3C3C3C3CHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s3;s1;s1;s2;s2;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 4.8101296 2.3044580 1.6415057 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.72D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -272.163871731434 -272.218382585271 -0.054510853837 -272.322637631280 -0.104255046009 -272.320207260361 0.002430370919 -272.324247498098 -0.004040237737 -272.324383683057 -0.000136184958 -272.324387726227 -0.000004043171 -272.324389254702 -0.000001528475 -272.324384524554 0.000004730148 -272.324384600860 -0.000000076306 -272.324384587378 0.000000013481 -272.324384605895 -0.000000018516 -272.324384606431 -0.000000000537 -272.324384606457 -0.000000000026 -272.324384606453 0.000000000005 -272.324384606454 -0.000000000001 -272.324384606 16 2.707731871310e+02 -1.197667274184e+03 3.713839001360e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9352482. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9349529. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.08D-15 1.85D-09 XBig12= 1.52D+02 9.10D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.08D-15 1.85D-09 XBig12= 4.18D+01 1.83D+00. 51 vectors produced by pass 2 Test12= 3.08D-15 1.85D-09 XBig12= 1.07D-01 4.99D-02. 51 vectors produced by pass 3 Test12= 3.08D-15 1.85D-09 XBig12= 1.72D-05 7.29D-04. 19 vectors produced by pass 4 Test12= 3.08D-15 1.85D-09 XBig12= 8.00D-10 4.03D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.85D-09 XBig12= 5.70D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 226 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.786 -1.154 78.437 0.846 -1.183 46.877 151.715 -2.037 150.985 3.589 -2.088 74.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.900S Tue Jun 6 22:06:29 2017 -9.90071 -9.89617 -9.89461 -9.89327 -9.89191 -9.88828 -9.88425 -0.75566 -0.68644 -0.66118 -0.60938 -0.54168 -0.51579 -0.43816 -0.41994 -0.38541 -0.38328 -0.35916 -0.35430 -0.33517 -0.32743 -0.31468 -0.28328 -0.26901 -0.25107 -0.17425 -0.04870 0.04311 0.09821 0.11334 0.11771 0.12531 0.14192 0.15055 0.15945 0.17449 0.18390 0.18650 0.19663 0.20432 0.20864 0.22967 0.24437 0.25877 0.28900 0.30132 0.31096 0.31723 0.33742 0.35028 0.35337 0.36297 0.37822 0.38165 0.40430 0.42221 0.44695 0.45603 0.47235 0.49327 0.52036 0.56675 0.58534 0.64947 0.65828 0.67847 0.78044 0.89331 0.91087 0.94555 0.95552 0.97764 1.01278 1.06177 1.07496 1.08691 1.12377 1.14721 1.17654 1.23734 1.27752 1.30644 1.43470 22.35310 22.54045 22.58901 22.62635 22.64646 22.70501 22.75295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H -0.439525 -0.455175 0.417264 -0.384123 -0.190248 -0.317451 -0.807334 0.207702 0.215719 0.210079 0.217005 0.223190 0.216248 0.218356 0.221753 0.225157 0.221383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.016104 -0.028091 0.417264 -0.160933 0.026000 -0.099094 -0.139041 0.00000 8.05329154e-02 -2.89675939e-02 2.45351632e-02 8.87863223e+01 -1.15377500e+00 7.84366072e+01 8.46094845e-01 -1.18309777e+00 4.68773095e+01 -15.2298 -8.3734 -0.0010 -0.0008 -0.0007 13.0438 143.8837 164.0053 260.2300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 143.8819 163.9996 260.2285 296.5991 329.8391 440.1289 547.2755 561.3243 659.4068 734.4873 793.3745 804.5575 869.1746 929.7106 953.1662 966.6275 1020.6772 1025.0687 1047.5643 1106.2804 1157.2578 1162.8326 1185.2286 1236.7035 1300.4373 1324.1880 1349.3638 1394.6058 1398.0639 1450.4173 1457.7984 1463.2236 1471.9712 1611.5346 1669.8572 2929.4584 2938.9887 2963.5762 3028.8841 3031.1651 3036.5713 3080.7047 3100.5613 3114.1970 3135.0235 2.1142 1.0759 1.9192 2.3025 2.4272 3.4093 3.2254 2.5823 2.2029 1.6343 2.1037 1.2879 2.5288 1.9883 2.0850 1.4892 1.6315 2.0750 1.5325 1.5366 1.2210 1.2520 1.6802 1.3599 1.3786 1.5409 1.6048 1.2332 1.9619 1.0843 1.0976 1.0466 1.0679 7.0786 6.2024 1.0709 1.0651 1.0373 1.0882 1.0945 1.0970 1.0981 1.0850 1.0921 1.0995 0.0258 0.0170 0.0766 0.1193 0.1556 0.3891 0.5692 0.4794 0.5643 0.5195 0.7802 0.4912 1.1256 1.0126 1.1161 0.8198 1.0014 1.2846 0.9908 1.1080 0.9634 0.9974 1.3906 1.2254 1.3737 1.5919 1.7216 1.4131 2.2593 1.3439 1.3743 1.3202 1.3633 10.8312 10.1899 5.4146 5.4204 5.3678 5.8820 5.9251 5.9596 6.1406 6.1458 6.2403 6.3666 1.4814 0.3540 3.6547 4.4604 1.5536 3.1988 8.5418 11.3301 10.5595 39.4877 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