Gaussian 09 GINC-KIMIK2062 CBGUSER 000138322 EM64L-G09RevD.01 12-Jul-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 112.08500000000001 0 1 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16567.inp" -scrdir="/scratch/" chk=000138322.chk nprocshared=4 mem=3GB #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 000138322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 7 3 4 5 6 7 10 11 8 12 13 14 15 16 17 18 19 9 9 20 21 1.2298 1.5398 1.5448 1.5438 1.5392 1.516 1.0968 1.0971 1.4997 1.0976 1.0973 1.096 1.0946 1.0962 1.0958 1.0958 1.0959 1.4821 1.3369 1.0866 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 14 14 15 2 2 2 17 17 18 1 1 3 4 4 9 7 7 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 9 9 9 20 20 8 21 21 109.7384 110.1368 109.2651 110.5135 109.1469 108.004 112.7611 110.0908 110.835 108.205 107.0409 107.7192 113.5401 110.5358 109.5919 107.6346 108.787 106.4875 110.9508 112.3682 110.9643 107.4122 107.4891 107.432 111.1426 111.1614 111.2566 107.8247 107.6777 107.6049 121.5991 119.6589 118.6593 124.3389 117.0006 118.6601 119.9001 118.381 121.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 2 2 12 12 13 13 1 1 3 3 4 4 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 9 1 9 1 9 9 20 9 20 9 20 8 21 8 21 7 21 7 21 -51.331 -172.276 68.6497 70.5468 -50.3983 -169.4726 -170.9706 68.0843 -50.99 45.7491 -75.3193 167.6147 -75.9033 163.0283 45.9623 165.461 44.3926 -72.6734 178.6967 -61.0341 59.2699 -59.8864 60.3828 -179.3132 59.4428 179.712 -59.984 179.6642 -60.2279 59.6784 59.6603 179.7682 -60.3256 -60.5308 59.5771 179.4833 -151.6457 31.6734 -29.6313 153.6878 86.2117 -90.4691 -20.1696 160.0609 102.5132 -77.2564 -142.482 37.7485 179.3003 -2.1385 -3.9529 174.6083 -2.0202 179.4678 177.7458 -0.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3025 LenP2D= 11211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00240 0.00306 0.00515 0.01264 0.01466 0.02055 0.02835 0.03612 0.03801 0.04579 0.04884 0.05077 0.05351 0.05408 0.05469 0.05520 0.05552 0.06842 0.08982 0.09308 0.09731 0.11257 0.13509 0.15510 0.15806 0.15997 0.16000 0.16001 0.16008 0.16072 0.16188 0.16341 0.20027 0.22956 0.24832 0.27019 0.27587 0.28120 0.28785 0.29729 0.31762 0.32224 0.33949 0.34004 0.34056 0.34109 0.34131 0.34144 0.34161 0.34233 0.34304 0.34538 0.35249 0.36005 0.58196 0.80330 RFO step: Lambda=-2.23683095D-08. 1 2 0.00042967 0.00000013 0.00000086 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.39679 2.94401 2.94708 2.93411 2.92571 2.89360 2.08866 2.10065 2.86080 2.10325 2.09466 2.09035 2.08733 2.08949 2.09135 2.09000 2.09124 2.80200 2.58283 2.07770 2.07173 1.89492 1.91882 1.91127 1.92257 1.91189 1.90433 1.98888 1.94160 1.90362 1.89229 1.86663 1.86543 1.98630 1.90755 1.91756 1.89100 1.91410 1.84153 1.93030 1.95439 1.92814 1.88521 1.88276 1.88065 1.93642 1.93475 1.94362 1.87957 1.88418 1.88286 2.12859 2.12148 2.03239 2.15243 2.04645 2.08429 2.12123 2.03324 2.12872 -0.93391 -3.07957 1.15026 1.17039 -0.97526 -3.02863 -3.02071 1.11682 -0.93655 0.79741 -1.31903 2.95131 -1.30458 2.86218 0.84932 2.88382 0.76739 -1.24547 3.09912 -1.08047 1.01586 -1.09653 1.00706 3.10339 1.00282 3.10642 -1.08044 3.10568 -1.08999 1.00644 1.02934 3.11686 -1.06989 -1.07657 1.01096 3.10738 -2.57537 0.60627 -0.40305 2.77859 1.60282 -1.49872 -0.35291 2.79287 1.77272 -1.36469 -2.50869 0.63709 3.07412 -0.06759 -0.10735 3.03413 -0.01984 3.12188 3.11748 -0.02399 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00005 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00004 -0.00002 0.00000 0.00007 0.00004 -0.00003 0.00005 0.00000 0.00003 0.00005 0.00003 0.00002 0.00003 0.00002 0.00003 0.00010 -0.00002 0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00007 -0.00007 -0.00002 0.00003 0.00005 0.00010 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00003 0.00007 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00008 0.00001 -0.00009 0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00020 -0.00013 -0.00020 -0.00020 -0.00014 -0.00020 -0.00020 -0.00013 -0.00020 -0.00010 -0.00012 -0.00015 -0.00012 -0.00014 -0.00017 -0.00013 -0.00014 -0.00017 -0.00004 -0.00003 -0.00007 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00005 0.00006 0.00008 0.00008 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00059 0.00034 0.00047 0.00022 0.00063 0.00037 0.00026 0.00022 0.00029 0.00025 0.00032 0.00029 -0.00049 -0.00044 -0.00023 -0.00019 -0.00009 -0.00013 -0.00005 -0.00010 0.00000 -0.00001 0.00006 0.00003 0.00003 0.00006 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00008 -0.00009 0.00005 0.00006 0.00006 -0.00006 0.00004 -0.00004 0.00010 -0.00005 0.00001 0.00006 0.00013 0.00004 -0.00003 -0.00015 -0.00006 -0.00006 -0.00002 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00007 0.00005 -0.00012 -0.00002 -0.00002 0.00004 0.00009 -0.00010 0.00001 -0.00017 -0.00030 -0.00030 -0.00016 -0.00028 -0.00029 -0.00019 -0.00032 -0.00033 -0.00025 -0.00034 -0.00037 -0.00018 -0.00027 -0.00030 -0.00032 -0.00042 -0.00044 -0.00022 -0.00027 -0.00021 -0.00024 -0.00029 -0.00023 -0.00010 -0.00015 -0.00008 -0.00039 -0.00041 -0.00040 -0.00038 -0.00040 -0.00038 -0.00051 -0.00053 -0.00052 0.00032 0.00048 0.00041 0.00056 0.00044 0.00060 0.00040 0.00048 0.00059 0.00067 0.00042 0.00050 -0.00021 -0.00023 -0.00036 -0.00038 -0.00009 -0.00007 -0.00017 -0.00015 -0.00008 0.00007 0.00002 0.00000 0.00003 0.00013 0.00004 -0.00001 0.00004 0.00002 0.00005 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00009 -0.00006 0.00003 0.00006 0.00002 -0.00007 -0.00012 0.00003 0.00007 0.00007 -0.00013 -0.00004 -0.00006 0.00014 -0.00001 0.00011 0.00005 0.00016 0.00000 -0.00003 -0.00015 -0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00015 0.00006 -0.00021 0.00003 -0.00006 0.00003 0.00008 -0.00012 0.00004 -0.00037 -0.00043 -0.00051 -0.00036 -0.00042 -0.00050 -0.00039 -0.00045 -0.00053 -0.00035 -0.00046 -0.00052 -0.00030 -0.00041 -0.00047 -0.00045 -0.00056 -0.00061 -0.00026 -0.00031 -0.00028 -0.00026 -0.00031 -0.00028 -0.00012 -0.00016 -0.00014 -0.00033 -0.00034 -0.00032 -0.00032 -0.00033 -0.00031 -0.00044 -0.00045 -0.00043 0.00092 0.00082 0.00088 0.00078 0.00107 0.00097 0.00066 0.00071 0.00088 0.00092 0.00075 0.00079 -0.00069 -0.00067 -0.00059 -0.00057 -0.00017 -0.00020 -0.00022 -0.00024 2.39671 2.94408 2.94710 2.93411 2.92574 2.89373 2.08869 2.10064 2.86084 2.10328 2.09470 2.09037 2.08735 2.08952 2.09137 2.09001 2.09125 2.80209 2.58278 2.07773 2.07178 1.89494 1.91875 1.91115 1.92260 1.91196 1.90440 1.98876 1.94157 1.90356 1.89243 1.86662 1.86554 1.98634 1.90772 1.91756 1.89097 1.91395 1.84150 1.93032 1.95436 1.92818 1.88518 1.88274 1.88066 1.93638 1.93473 1.94359 1.87959 1.88421 1.88289 2.12874 2.12154 2.03219 2.15247 2.04639 2.08432 2.12131 2.03312 2.12876 -0.93429 -3.08000 1.14975 1.17002 -0.97568 -3.02912 -3.02111 1.11637 -0.93707 0.79705 -1.31949 2.95079 -1.30488 2.86177 0.84886 2.88337 0.76683 -1.24608 3.09886 -1.08078 1.01558 -1.09680 1.00676 3.10311 1.00271 3.10626 -1.08057 3.10534 -1.09032 1.00612 1.02902 3.11654 -1.07020 -1.07701 1.01051 3.10695 -2.57446 0.60709 -0.40217 2.77938 1.60389 -1.49775 -0.35225 2.79357 1.77360 -1.36376 -2.50795 0.63788 3.07343 -0.06826 -0.10794 3.03356 -0.02001 3.12168 3.11726 -0.02423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.002507 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.440558e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 7 3 4 5 6 7 10 11 8 12 13 14 15 16 17 18 19 9 9 20 21 1.2683 1.5579 1.5595 1.5527 1.5482 1.5312 1.1053 1.1116 1.5139 1.113 1.1084 1.1062 1.1046 1.1057 1.1067 1.106 1.1066 1.4828 1.3668 1.0995 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 14 14 15 2 2 2 17 17 18 1 1 3 4 4 9 7 7 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 9 9 9 20 20 8 21 21 108.5708 109.9404 109.5076 110.1549 109.5433 109.1099 113.9546 111.2457 109.0693 108.4204 106.9501 106.8813 113.8064 109.2948 109.868 108.3462 109.67 105.5119 110.5982 111.978 110.4742 108.0144 107.8741 107.7533 110.9485 110.8532 111.3612 107.6914 107.9558 107.8796 121.9593 121.5521 116.4476 123.3254 117.2532 119.421 121.5374 116.4958 121.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 2 2 12 12 13 13 1 1 3 3 4 4 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 9 1 9 1 9 9 20 9 20 9 20 8 21 8 21 7 21 7 -53.5092 -176.4462 65.9048 67.0584 -55.8786 -173.5275 -173.0742 63.9889 -53.6601 45.688 -75.5746 169.0974 -74.7468 163.9907 48.6627 165.2306 43.968 -71.36 177.5664 -61.9063 58.2044 -62.8268 57.7005 177.8112 57.4575 177.9848 -61.9045 177.9421 -62.4516 57.665 58.9767 178.583 -61.3004 -61.6828 57.9235 178.04 -147.558 34.7367 -23.0929 159.2018 91.8351 -85.8703 -20.2204 160.0196 101.5692 -78.1908 -143.7375 36.5025 176.1341 -3.8725 -6.1505 173.8429 -1.1366 178.8704 178.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.18949 0.76940 -0.26551 -1.52863 0.23103 -1.67748 1.66204 -1.28313 0.03756 0.77839 0.48052 -0.20451 0.20040 -1.37138 -0.57232 -0.42784 -1.12681 -0.78356 -0.73488 0.49353 -0.57356 1.36210 -1.47181 -1.24029 2.03087 0.97929 2.18909 -0.79142 2.66037 0.02532 -0.18835 0.01225 -0.08769 0.06476 0.02652 0.03088 -0.02934 0.04600 -0.00460 1 O 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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13248 0.85919 0.97474 0.84739 1.16150 1.26202 0.96755 0.27903 0.36649 0.34812 1.17436 0.81409 0.72636 0.46375 0.86334 0.84779 0.86336 -0.00699 -0.00389 -0.06093 1.17423 0.81408 0.72675 0.64248 0.86830 0.91559 0.91777 0.05497 0.20099 0.22856 1.17424 0.81414 0.72600 0.65728 0.88480 0.88851 0.92277 0.12099 0.09171 0.21275 1.17423 0.81425 0.72445 0.70218 0.92944 0.92434 0.86768 0.23040 0.23383 0.13408 1.17424 0.81423 0.72599 0.70562 0.88637 0.92070 0.91134 0.16249 0.22930 0.21391 1.17460 0.81386 0.79540 0.34508 0.88683 0.90705 0.68904 0.04978 0.04796 0.15907 1.17448 0.81403 0.76306 0.50351 0.91740 0.95448 0.70750 -0.02810 0.11277 0.21052 1.17439 0.81402 0.75502 0.52995 0.94943 0.90209 0.77929 0.11992 0.07851 0.24333 0.51202 0.24512 0.51215 0.24327 0.51243 0.25376 0.51520 0.26297 0.51523 0.27309 0.51496 0.24803 0.51434 0.26646 0.51485 0.26839 0.51443 0.26430 0.51575 0.27049 0.52093 0.26427 0.51566 0.22192 3.4488 -2.3504 0.4557 4.1983 -62.4271 -53.6647 -54.5324 5.8024 -0.1553 0.3846 -5.5524 3.2101 2.3423 5.8024 -0.1553 0.3846 -0.9393 -10.3945 6.0468 0.2611 -19.6756 -1.3026 -6.6690 1.5452 -0.9536 -1.5121 -917.8694 -428.1909 -237.1730 23.2643 -8.3428 4.5570 -1.8122 1.5341 -0.7076 -231.7274 -184.6635 -118.7305 4.1247 -1.1906 -9.7533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715993 0.000000 2.451385 1.557903 0.000000 4.240548 1.559530 2.531153 0.000000 4.033933 1.552662 2.547099 2.551771 0.000000 4.956431 1.548222 2.536716 2.538606 2.526205 0.000000 1.268327 2.590138 1.531228 2.974154 3.136177 3.926062 0.000000 3.636591 2.574858 2.890177 1.513870 3.209496 3.896586 2.487304 0.000000 2.403200 2.942574 2.562348 2.536414 3.443320 4.401818 1.482754 1.366776 0.000000 2.587163 2.212828 1.105270 3.509141 2.773906 2.828433 2.153101 3.921719 3.452673 0.000000 2.957341 2.189597 1.111614 2.804748 3.505276 2.713050 2.138416 3.229234 3.003083 1.780694 0.000000 4.738439 2.194988 2.895614 1.112994 3.497775 2.646711 3.497249 2.142720 3.121358 3.899385 2.725317 0.000000 5.182125 2.199037 3.493939 1.108446 2.703891 2.875078 3.937867 2.156414 3.357725 4.362002 3.848504 1.768413 0.000000 5.103174 2.200647 3.516168 2.824405 1.106168 2.752934 4.145440 3.669443 4.208630 3.790193 4.356860 3.742370 2.524643 0.000000 3.619210 2.216872 2.831593 2.803026 1.104567 3.507073 2.836378 2.908310 2.926822 3.142683 3.867691 3.869484 2.989632 1.788685 0.000000 4.144275 2.198721 2.779154 3.518759 1.105711 2.787489 3.502438 4.172652 4.168582 2.547205 3.766331 4.353527 3.750568 1.788018 1.785351 0.000000 5.864946 2.201578 3.511422 2.782371 2.792023 1.106695 4.769630 4.257967 5.008752 3.850231 3.736468 2.913569 2.677248 2.559081 3.803397 3.172876 0.000000 5.102283 2.199830 2.807658 3.512059 2.759304 1.105978 4.271878 4.744515 5.028865 2.648810 3.076856 3.702304 3.862839 3.069468 3.794994 2.561619 1.786581 0.000000 5.204249 2.206756 2.776354 2.807692 3.505215 1.106636 4.181102 4.127876 4.641791 3.172951 2.485564 2.460994 3.298081 3.789007 4.382931 3.797736 1.790120 1.788676 0.000000 4.532299 3.552230 3.987187 2.241656 4.049415 4.770203 3.482732 1.099470 2.133837 5.020500 4.255063 2.693435 2.473643 4.306672 3.658299 5.080356 4.958660 5.690568 4.964763 0.000000 2.638338 4.024440 3.543986 3.541164 4.364373 5.496961 2.202473 2.157908 1.096310 4.331572 3.936530 4.079719 4.258200 5.106151 3.665349 5.050061 6.087844 6.099606 5.720727 2.487533 0.000000 2.4585578 1.3776911 1.1108941 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.49D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.492945651441 -386.579266058676 -0.086320407235 -386.658781638205 -0.079515579528 -386.128356934822 0.530424703383 -386.679678562369 -0.551321627548 -386.735219490332 -0.055540927963 -386.735644094479 -0.000424604147 -386.735721967820 -0.000077873341 -386.735728301238 -0.000006333419 -386.735795187748 -0.000066886509 -386.735795203324 -0.000000015577 -386.735795375823 -0.000000172498 -386.735795444071 -0.000000068248 -386.735795462756 -0.000000018685 -386.735795464311 -0.000000001555 -386.735795464325 -0.000000000014 -386.735795464330 -0.000000000005 -386.735795464 17 3.852162758575e+02 -1.814760548767e+03 5.854286730617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22530772. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35684340e+00 -9.24720513e-01 1.79300148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.043841739 0.036712749 -0.006370170 0.009514184 0.002202352 0.001505425 0.001879360 -0.004548187 -0.006688066 -0.003101325 0.001198614 -0.004702257 -0.002238017 -0.001306252 -0.000343067 -0.000468727 -0.000458001 0.001042007 0.019550792 -0.027227387 0.002929386 0.015676176 -0.018540975 0.000646440 -0.005149317 0.016983210 0.001302633 -0.000912744 0.005831620 0.000414545 0.001285260 0.000036050 0.008087276 0.003669197 -0.000612319 0.008440055 0.005830902 -0.003845159 -0.001912942 0.005422806 -0.003500297 -0.001501282 -0.006036087 -0.002171366 -0.002927557 0.000721947 0.006240121 -0.000388880 0.005588813 -0.003449837 -0.002543516 0.001084671 0.006281034 -0.001825364 -0.000327823 -0.000652001 0.007146009 0.000468992 -0.009613182 -0.000573991 -0.008617322 0.000439214 -0.001736684 0.043841739 0.009956844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.741504251606 -386.741516623146 -0.000012371540 -386.741516422787 0.000000200359 -386.741516744659 -0.000000321872 -386.741516785923 -0.000000041264 -386.741516798349 -0.000000012426 -386.741516798878 -0.000000000529 -386.741516798890 -0.000000000011 -386.741516798883 0.000000000007 -386.741516799 9 3.847003867776e+02 -1.804402258191e+03 5.805676626809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529869. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 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 -18.745603 -9.981165 -9.932612 -9.928530 -9.914655 -9.911581 -9.901612 -9.891509 -9.886829 -0.937411 -0.777556 -0.715195 -0.665019 -0.627026 -0.622206 -0.548555 -0.506723 -0.457895 -0.431794 -0.421670 -0.400595 -0.390441 -0.387963 -0.356065 -0.350396 -0.346176 -0.334812 -0.325519 -0.320956 -0.295743 -0.287733 -0.283274 -0.240458 -0.191490 -0.092265 0.012790 0.073101 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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 1 O 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85913 0.97796 0.86539 1.14872 1.24259 0.96752 0.29926 0.37174 0.35634 1.17441 0.81409 0.72606 0.47972 0.85516 0.83893 0.86010 -0.00155 -0.00211 -0.05170 1.17428 0.81410 0.72443 0.66283 0.85850 0.91355 0.90539 0.05578 0.21228 0.21382 1.17428 0.81416 0.72423 0.67214 0.87674 0.88271 0.91385 0.12293 0.09426 0.20742 1.17426 0.81428 0.72300 0.71177 0.92425 0.91962 0.86144 0.22555 0.23237 0.13283 1.17427 0.81426 0.72450 0.71547 0.88012 0.91552 0.90597 0.16131 0.22952 0.21275 1.17466 0.81389 0.79417 0.35750 0.87208 0.89955 0.68106 0.05416 0.04069 0.16599 1.17453 0.81406 0.76298 0.53082 0.90607 0.94567 0.69825 -0.01945 0.10988 0.21363 1.17443 0.81406 0.75454 0.54235 0.93981 0.89479 0.77373 0.11011 0.06362 0.24760 0.50876 0.24862 0.50641 0.26250 0.50615 0.26681 0.51075 0.26837 0.51125 0.28142 0.51075 0.25573 0.51045 0.27249 0.51027 0.27582 0.51012 0.26981 0.51119 0.27777 0.51438 0.27331 0.51033 0.23631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.221208 0.306907 -0.534965 -0.482716 -0.719347 -0.733680 0.146240 -0.136451 -0.315032 0.242627 0.231093 0.227046 0.220883 0.207327 0.233524 0.217059 0.213910 0.220069 0.211043 0.212311 0.253361 0.00000 1.40277971e+00 -1.00095520e+00 2.34634597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5655 -2.5442 0.5964 4.4206 -62.5085 -53.9620 -54.9217 6.1046 -0.3665 0.6423 -5.3778 3.1687 2.2091 6.1046 -0.3665 0.6423 0.7165 -12.5005 7.5377 1.3634 -20.6401 0.2188 -6.1968 1.1759 -0.1635 -2.1073 -934.9909 -436.3395 -242.5026 28.8431 -14.6213 10.1232 0.5844 -1.9568 0.7575 -238.5816 -189.0974 -121.9240 6.1882 -3.2954 -8.2205 0 -386.7415168 2.638E-9 2.215E-5 -3.9982539,2.3558725,1.6423814,4.5386401,-0.2725184,0.477533 C01 [X(C8H12O1)] 1.4027797 -1.0009552 0.2346346 @ 0.000026116 -0.000021076 -0.000006091 0.000012075 -0.000023433 -0.000007651 0.000045296 0.000003001 0.000001445 0.000000687 0.000041232 0.000006945 -0.000008358 0.000003349 0.000001639 -0.000001289 0.000017444 0.000016897 -0.000100917 0.000028061 -0.000000186 -0.000041414 0.000011874 -0.000012960 0.000087597 -0.000028698 0.000003989 0.000011026 0.000017893 -0.000000011 -0.000008416 -0.000004332 0.000004857 0.000002149 -0.000019877 0.000007929 0.000003661 -0.000013487 -0.000011799 0.000006190 -0.000003369 -0.000004052 -0.000005564 -0.000007130 0.000000464 0.000003427 0.000009768 -0.000004172 0.000003611 -0.000007908 -0.000004612 -0.000002030 0.000003944 -0.000005777 -0.000006993 -0.000002078 0.000005315 -0.000000395 -0.000009701 0.000016346 -0.000026458 0.000004522 -0.000008515 112.08500000000001 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138322 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17030.inp" -scrdir="/scratch/" chk=000138322-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 000138322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000027 0.007067 0.001555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287399e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 452.3927320848 114 264 114 34 34 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 21 21 21 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 0 112.08500000000001 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715992 0.000000 2.451384 1.557902 0.000000 4.240548 1.559530 2.531153 0.000000 4.033933 1.552661 2.547098 2.551771 0.000000 4.956430 1.548222 2.536716 2.538606 2.526204 0.000000 1.268327 2.590137 1.531228 2.974153 3.136177 3.926062 0.000000 3.636591 2.574859 2.890177 1.513870 3.209496 3.896586 2.487303 0.000000 2.403200 2.942574 2.562348 2.536414 3.443320 4.401817 1.482754 1.366776 0.000000 2.587163 2.212827 1.105269 3.509140 2.773906 2.828433 2.153101 3.921718 3.452673 0.000000 2.957340 2.189597 1.111614 2.804748 3.505275 2.713051 2.138415 3.229234 3.003082 1.780693 0.000000 4.738439 2.194988 2.895614 1.112995 3.497774 2.646711 3.497249 2.142721 3.121359 3.899385 2.725317 0.000000 5.182125 2.199037 3.493938 1.108445 2.703890 2.875077 3.937866 2.156414 3.357724 4.362001 3.848504 1.768413 0.000000 5.103174 2.200647 3.516168 2.824405 1.106168 2.752933 4.145440 3.669444 4.208631 3.790192 4.356861 3.742371 2.524643 0.000000 3.619210 2.216872 2.831593 2.803026 1.104567 3.507073 2.836378 2.908310 2.926822 3.142683 3.867691 3.869484 2.989632 1.788685 0.000000 4.144275 2.198721 2.779154 3.518759 1.105711 2.787489 3.502438 4.172652 4.168581 2.547205 3.766331 4.353527 3.750567 1.788018 1.785351 0.000000 5.864945 2.201578 3.511421 2.782371 2.792022 1.106694 4.769629 4.257967 5.008751 3.850230 3.736468 2.913569 2.677248 2.559081 3.803397 3.172877 0.000000 5.102283 2.199830 2.807658 3.512059 2.759304 1.105979 4.271878 4.744515 5.028865 2.648809 3.076857 3.702304 3.862839 3.069468 3.794994 2.561619 1.786580 0.000000 5.204248 2.206756 2.776353 2.807692 3.505215 1.106636 4.181101 4.127876 4.641790 3.172950 2.485564 2.460994 3.298081 3.789007 4.382931 3.797736 1.790120 1.788676 0.000000 4.532300 3.552230 3.987187 2.241655 4.049414 4.770203 3.482732 1.099470 2.133838 5.020499 4.255063 2.693435 2.473642 4.306672 3.658299 5.080355 4.958660 5.690568 4.964763 0.000000 2.638339 4.024440 3.543986 3.541163 4.364373 5.496961 2.202473 2.157908 1.096310 4.331572 3.936529 4.079720 4.258200 5.106151 3.665349 5.050061 6.087844 6.099606 5.720727 2.487534 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:5,6,8,9,4,3,7,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.1/rA:21O1CCCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s7s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4585583 1.3776914 1.1108943 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.49D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.508393558140 -386.588313600735 -0.079920042595 -386.638358619539 -0.050045018804 -386.229060180350 0.409298439188 -386.705629265065 -0.476569084715 -386.736880983067 -0.031251718002 -386.741308156653 -0.004427173586 -386.741384447881 -0.000076291228 -386.741396539558 -0.000012091677 -386.741515532478 -0.000118992920 -386.741515425508 0.000000106970 -386.741515742481 -0.000000316973 -386.741515791952 -0.000000049471 -386.741515803955 -0.000000012003 -386.741515806572 -0.000000002616 -386.741515806609 -0.000000000037 -386.741515806614 -0.000000000005 -386.741515807 17 3.847003832711e+02 -1.804402348801e+03 5.805677176380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22530061. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22530983. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 1.57D+02 8.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 5.32D+01 1.28D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 1.45D-01 3.70D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 5.85D-05 1.10D-03. 28 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 4.47D-09 7.98D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 2.39D-13 5.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.032 8.793 90.204 -3.907 0.372 65.288 178.962 52.290 177.564 -11.952 -3.831 104.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529.100S 2017-07-12T16:08:24.000+02:00 -18.74560 -9.98116 -9.93261 -9.92853 -9.91466 -9.91158 -9.90161 -9.89151 -9.88683 -0.93741 -0.77756 -0.71519 -0.66502 -0.62703 -0.62221 -0.54855 -0.50672 -0.45789 -0.43179 -0.42167 -0.40059 -0.39044 -0.38796 -0.35607 -0.35040 -0.34617 -0.33481 -0.32552 -0.32096 -0.29574 -0.28773 -0.28327 -0.24046 -0.19149 -0.09226 0.01279 0.07310 0.09261 0.10678 0.11168 0.11909 0.12884 0.13599 0.13907 0.15040 0.15108 0.15850 0.16672 0.18236 0.18967 0.20536 0.20889 0.21454 0.22457 0.24123 0.26033 0.27103 0.27760 0.30371 0.30903 0.32339 0.33727 0.35049 0.35660 0.37420 0.38583 0.39130 0.39483 0.40152 0.42996 0.44383 0.45159 0.46162 0.50704 0.51381 0.52451 0.53764 0.55450 0.59889 0.64832 0.67018 0.75298 0.78520 0.81041 0.81574 0.87329 0.89217 0.94498 0.95451 0.97671 0.98466 1.02795 1.04105 1.08041 1.11911 1.13039 1.14211 1.15640 1.16884 1.23855 1.26707 1.28678 1.37064 1.40933 1.68515 22.36074 22.52100 22.53443 22.62740 22.64198 22.64987 22.65884 22.70320 41.55742 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 O C C C C C C C C H H H H H H H H H H H H -0.221227 0.306863 -0.534941 -0.482736 -0.719340 -0.733659 0.146281 -0.136438 -0.315043 0.242622 0.231086 0.227050 0.220890 0.207327 0.233525 0.217059 0.213903 0.220061 0.211039 0.212312 0.253365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.221227 0.306863 -0.061232 -0.034795 -0.061429 -0.088655 0.146281 0.075874 -0.061679 0.00000 1.39828640e+00 1.01543773e+00 -1.96075469e-01 9.80321728e+01 8.79297594e+00 9.02037824e+01 -3.90739631e+00 3.71768729e-01 6.52881118e+01 -15.1791 -5.4107 -0.0005 0.0006 0.0007 13.0783 88.6118 144.8097 205.2021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.5146 144.7957 205.1866 235.1304 273.1421 296.7952 314.7981 353.0081 384.0998 459.5904 469.3884 481.7166 573.2721 662.4965 739.2637 793.0177 846.2377 891.6299 899.5753 925.2666 936.6955 985.2962 988.3128 997.8371 1010.5427 1108.1374 1126.6095 1162.4524 1182.3464 1253.1571 1265.3596 1277.7455 1293.3053 1332.9167 1375.6953 1378.3709 1397.0725 1430.5413 1440.1934 1464.1972 1470.2847 1482.6332 1487.6706 1587.2085 1632.5395 2939.9968 2959.7659 2966.6163 2976.2644 3006.2223 3052.7244 3061.5047 3066.6505 3071.5908 3079.7919 3103.4787 3149.9463 3.9450 2.6624 1.0336 1.4294 1.5318 2.7768 2.3247 2.4345 2.0193 3.9202 3.4314 4.1274 2.2626 5.2896 1.4144 2.8927 3.0348 2.5821 1.7201 2.0271 1.4263 1.8755 1.4939 1.5548 1.3852 1.4391 1.5454 1.2089 1.8097 1.8784 2.6467 1.7234 1.8865 1.8235 1.7790 1.2381 1.2051 1.0850 1.0862 1.0485 1.0581 1.0575 1.0600 9.3175 6.5546 1.0649 1.0638 1.0360 1.0365 1.0931 1.0951 1.0995 1.0996 1.0987 1.0992 1.0876 1.0973 0.0182 0.0329 0.0256 0.0466 0.0673 0.1441 0.1357 0.1787 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