Gaussian 09 GINC-KIMIK2028 CBGUSER 000271880 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6544.inp" -scrdir="/scratch/" chk=000271880.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 7 23 3 5 7 12 4 13 14 6 15 16 6 8 9 17 18 10 19 11 20 11 21 22 1.4335 0.9815 1.556 1.5107 1.5367 1.1167 1.5478 1.1 1.1071 1.5018 1.1052 1.1048 1.4166 1.3877 1.3883 1.1065 1.1053 1.4061 1.0868 1.4058 1.0866 1.395 1.0883 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 3 3 3 5 5 7 2 2 2 4 4 13 3 3 3 6 6 15 2 2 6 4 4 5 1 1 1 2 2 17 5 5 10 6 6 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 5 7 12 7 12 12 4 13 14 13 14 14 6 15 16 15 16 16 6 8 8 5 9 9 2 17 18 17 18 18 10 19 19 11 20 20 11 21 21 10 22 22 110.0664 104.6968 112.0293 109.7551 112.81 109.11 108.3672 107.5255 110.8945 110.1248 111.2749 110.2984 106.7483 105.2084 111.387 111.3681 111.0745 111.576 106.3314 111.0673 128.3289 120.5994 111.2293 128.0817 120.6887 112.5086 102.6589 108.3043 111.8376 111.541 109.5846 118.6781 121.1741 120.1478 118.594 121.065 120.341 120.6893 119.3845 119.9261 120.7499 119.3578 119.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 23 5 5 5 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 8 8 2 2 6 6 4 4 5 5 5 5 19 19 6 6 20 20 8 8 21 21 1 1 1 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3973 LenP2D= 14329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.22D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00389 0.00861 0.01052 0.01312 0.01571 0.02054 0.02087 0.02090 0.02133 0.02158 0.02181 0.03148 0.03262 0.04265 0.04549 0.05099 0.05530 0.05864 0.06007 0.06486 0.07206 0.07728 0.08203 0.10225 0.12041 0.13630 0.14061 0.15485 0.15980 0.16000 0.16001 0.17087 0.20034 0.22003 0.22381 0.22683 0.22951 0.24618 0.26440 0.27022 0.29758 0.30337 0.31833 0.31941 0.32846 0.32922 0.33083 0.33150 0.33293 0.33701 0.34967 0.35007 0.35091 0.35203 0.38088 0.40469 0.41666 0.43755 0.45201 0.46604 0.48122 0.51572 RFO step: Lambda=-2.51189321D-08. 1 2 0.00048275 0.00000065 0.00000137 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.77528 1.87594 2.95355 2.89340 2.91956 2.10150 2.94728 2.08622 2.09037 2.87906 2.09626 2.08814 2.68270 2.66643 2.66324 2.08492 2.10172 2.67934 2.07399 2.67888 2.07213 2.67464 2.07090 2.07112 1.88544 1.79243 1.98687 1.91950 1.98622 1.90684 1.87091 1.84501 1.96111 1.88484 1.96898 1.91415 1.88789 1.80085 1.93424 1.96901 1.91963 1.97425 1.86675 1.93194 2.24769 2.10355 1.92494 2.25740 2.10063 1.96685 1.82791 1.93020 1.92660 1.92126 1.88763 2.07982 2.11031 2.09305 2.08093 2.10559 2.09665 2.09919 2.09297 2.09102 2.10223 2.09177 2.08919 0.94402 3.03882 -1.21471 -0.44946 -2.60416 1.59828 -2.60483 1.52365 -0.55709 1.57871 -0.57600 -2.65674 0.27464 -2.87028 2.43045 -0.71447 -1.76258 1.37568 1.07216 -0.96477 -3.04735 -0.97390 -3.01083 1.18978 -3.08427 1.16199 -0.92059 0.46053 -1.59351 2.59699 2.61025 0.55621 -1.53648 -1.56738 2.66176 0.56907 -0.29978 2.86433 1.76450 -1.35458 -2.43272 0.73139 0.01539 3.13681 -3.12319 -0.00177 3.14119 -0.00568 -0.00401 3.13230 3.12356 -0.02424 0.00644 -3.14137 0.00509 -3.13584 -3.13128 0.01098 -0.00536 3.13287 -3.14077 -0.00254 -0.00041 -3.13864 3.14052 0.00228 0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00008 0.00009 -0.00005 -0.00001 0.00004 -0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00005 0.00005 0.00001 0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00004 -0.00005 0.00002 -0.00008 -0.00001 -0.00010 0.00020 0.00010 -0.00002 -0.00018 0.00005 -0.00009 0.00012 -0.00005 -0.00005 0.00002 0.00007 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00004 -0.00005 0.00010 0.00003 -0.00004 0.00005 -0.00009 0.00002 0.00003 -0.00006 0.00005 0.00005 -0.00009 -0.00003 -0.00007 0.00010 -0.00001 -0.00008 0.00009 -0.00217 -0.00218 -0.00222 0.00001 -0.00012 -0.00014 0.00004 -0.00009 -0.00011 -0.00017 -0.00029 -0.00031 -0.00002 0.00004 -0.00004 0.00002 0.00014 0.00020 0.00047 0.00040 0.00051 0.00053 0.00046 0.00056 0.00052 0.00045 0.00055 -0.00001 -0.00004 -0.00004 0.00007 0.00004 0.00003 0.00019 0.00016 0.00016 0.00002 -0.00008 -0.00003 -0.00013 0.00003 -0.00007 0.00000 0.00010 -0.00005 0.00004 -0.00008 -0.00016 -0.00001 -0.00010 0.00008 0.00008 -0.00003 -0.00003 -0.00002 0.00006 0.00006 0.00014 0.00000 0.00006 -0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00011 0.00007 0.00000 0.00008 0.00008 0.00007 -0.00001 0.00005 -0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00003 0.00000 -0.00007 -0.00006 -0.00003 -0.00006 0.00000 0.00004 -0.00001 -0.00001 -0.00006 0.00001 -0.00015 0.00021 -0.00004 0.00006 -0.00006 -0.00004 0.00004 0.00014 -0.00005 -0.00002 -0.00006 0.00004 0.00009 -0.00006 -0.00010 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00006 -0.00016 -0.00005 0.00002 0.00008 -0.00002 -0.00007 0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00099 -0.00099 -0.00094 0.00006 0.00012 0.00008 0.00019 0.00025 0.00021 0.00022 0.00028 0.00024 -0.00004 -0.00005 -0.00025 -0.00026 -0.00031 -0.00032 0.00014 0.00007 -0.00001 0.00027 0.00020 0.00012 0.00026 0.00019 0.00011 -0.00003 0.00002 -0.00005 -0.00004 0.00002 -0.00005 -0.00016 -0.00011 -0.00018 0.00000 0.00007 0.00007 0.00015 0.00004 0.00012 0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00008 -0.00001 0.00006 -0.00003 -0.00003 0.00005 0.00006 0.00004 0.00000 -0.00004 -0.00007 -0.00002 -0.00008 -0.00003 -0.00009 -0.00002 0.00004 0.00001 0.00007 0.00000 0.00008 0.00002 0.00007 0.00011 -0.00003 0.00000 -0.00004 0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00014 0.00012 -0.00005 -0.00004 0.00014 0.00005 0.00002 -0.00004 0.00001 -0.00012 0.00006 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00016 -0.00013 -0.00010 0.00007 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00006 -0.00316 -0.00317 -0.00315 0.00006 0.00000 -0.00006 0.00023 0.00016 0.00010 0.00005 -0.00002 -0.00008 -0.00007 -0.00002 -0.00029 -0.00024 -0.00017 -0.00012 0.00061 0.00047 0.00049 0.00080 0.00065 0.00068 0.00078 0.00064 0.00067 -0.00004 -0.00002 -0.00009 0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00007 0.00005 0.00003 0.00005 -0.00001 0.00001 -0.00008 -0.00008 -0.00003 -0.00003 0.00005 0.00006 0.00002 0.00003 0.00002 0.00006 0.00002 0.00007 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00004 -0.00004 2.77527 1.87603 2.95358 2.89347 2.91967 2.10147 2.94728 2.08619 2.09041 2.87911 2.09624 2.08813 2.68268 2.66645 2.66324 2.08496 2.10170 2.67933 2.07397 2.67886 2.07213 2.67463 2.07089 2.07111 1.88543 1.79239 1.98673 1.91962 1.98617 1.90680 1.87105 1.84507 1.96113 1.88480 1.96899 1.91404 1.88795 1.80084 1.93428 1.96897 1.91960 1.97423 1.86680 1.93197 2.24765 2.10356 1.92494 2.25743 2.10060 1.96685 1.82808 1.93007 1.92650 1.92133 1.88762 2.07982 2.11027 2.09307 2.08095 2.10562 2.09660 2.09917 2.09293 2.09109 2.10223 2.09170 2.08925 0.94086 3.03565 -1.21786 -0.44939 -2.60416 1.59822 -2.60460 1.52381 -0.55699 1.57876 -0.57601 -2.65681 0.27458 -2.87029 2.43017 -0.71470 -1.76275 1.37556 1.07277 -0.96431 -3.04685 -0.97310 -3.01018 1.19046 -3.08349 1.16262 -0.91992 0.46049 -1.59353 2.59690 2.61028 0.55626 -1.53650 -1.56735 2.66181 0.56906 -0.29976 2.86432 1.76454 -1.35456 -2.43264 0.73143 0.01542 3.13686 -3.12321 -0.00177 3.14111 -0.00577 -0.00404 3.13227 3.12361 -0.02419 0.00646 -3.14134 0.00510 -3.13578 -3.13126 0.01105 -0.00539 3.13284 -3.14081 -0.00258 -0.00040 -3.13864 3.14048 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003945 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.589351e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 7 23 3 5 7 12 4 13 14 6 15 16 6 8 9 17 18 10 19 11 20 11 21 22 1.4686 0.9927 1.563 1.5311 1.545 1.1121 1.5596 1.104 1.1062 1.5235 1.1093 1.105 1.4196 1.411 1.4093 1.1033 1.1122 1.4178 1.0975 1.4176 1.0965 1.4154 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 7 3 3 3 5 5 7 2 2 2 4 4 13 3 3 3 6 6 15 2 2 6 4 4 5 1 1 1 2 2 17 5 5 10 6 6 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 5 7 12 7 12 12 4 13 14 13 14 14 6 15 16 15 16 16 6 8 8 5 9 9 2 17 18 17 18 18 10 19 19 11 20 20 11 21 21 10 22 22 108.0277 102.6986 113.8391 109.979 113.8018 109.2539 107.1951 105.7115 112.3631 107.9935 112.8144 109.673 108.1682 103.1813 110.8238 112.8157 109.9864 113.1161 106.9567 110.6918 128.7831 120.5248 110.2908 129.3398 120.3572 112.692 104.7318 110.5924 110.3859 110.08 108.153 119.1647 120.9117 119.9229 119.2285 120.6416 120.1289 120.2746 119.9186 119.8068 120.4487 119.8493 119.7017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 23 23 23 5 5 5 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 8 8 2 2 6 6 4 4 5 5 5 5 19 19 6 6 20 20 8 8 21 1 1 1 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 17 18 4 13 14 4 13 14 4 13 14 6 8 6 8 6 8 1 17 18 1 17 18 1 17 18 6 15 16 6 15 16 6 15 16 5 9 5 9 5 9 4 9 4 9 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 54.0884 174.1115 -69.5979 -25.752 -149.2074 91.5749 -149.2459 87.2987 -31.919 90.4533 -33.0021 -152.2198 15.736 -164.4547 139.2547 -40.936 -100.9885 78.8209 61.4301 -55.2775 -174.6002 -55.8003 -172.5078 68.1694 -176.7156 66.5769 -52.7459 26.3866 -91.3014 148.7963 149.5562 31.8682 -88.034 -89.8043 152.5077 32.6055 -17.1759 164.1139 101.0984 -77.6118 -139.3844 41.9054 0.8818 179.7258 -178.9457 -0.1017 179.9771 -0.3255 -0.2299 179.4674 178.9671 -1.389 0.3691 -179.987 0.2914 -179.6704 -179.409 0.6292 -0.3072 179.5001 -179.953 -0.1457 -0.0235 -179.8311 179.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470475 0.000000 2.909094 1.555966 0.000000 3.744617 2.503447 1.547824 0.000000 3.079677 1.510660 2.428128 2.408916 0.000000 3.738589 2.413977 2.422979 1.501820 1.416582 0.000000 1.433517 1.536748 2.564441 3.678369 2.538440 3.573098 0.000000 3.772628 2.609172 3.791343 3.720479 1.387651 2.435880 3.200119 0.000000 4.815336 3.727914 3.784943 2.598980 2.437504 1.388277 4.782221 2.831485 0.000000 4.839626 3.853034 4.774890 4.273147 2.403233 2.783568 4.509629 1.406135 2.434716 0.000000 5.275009 4.281892 4.771833 3.842359 2.784119 2.402426 5.152926 2.434284 1.405790 1.395049 0.000000 3.403824 1.116690 2.200591 3.193312 2.152589 3.112673 2.165660 2.970440 4.352254 4.249985 4.800494 0.000000 3.798806 2.202688 1.099986 2.200289 3.230028 3.225355 3.237722 4.547169 4.541644 5.558254 5.555591 2.332837 0.000000 2.435927 2.198179 1.107072 2.193232 3.144494 3.140832 2.547545 4.442108 4.435773 5.434084 5.430861 2.980490 1.771277 0.000000 4.786850 3.228931 2.205617 1.105165 3.144545 2.161132 4.565940 4.383316 2.966157 4.822388 4.256853 3.626338 2.352569 2.966106 0.000000 3.857147 3.302595 2.205111 1.104812 3.189823 2.167115 4.177356 4.427462 2.940239 4.843554 4.249201 4.140666 2.903671 2.336893 1.768805 0.000000 1.993657 2.202528 2.885868 4.268854 3.502915 4.452961 1.106549 4.228045 5.742259 5.572559 6.203584 2.497276 3.260916 2.683544 5.054860 4.741856 0.000000 2.066829 2.197833 3.528359 4.477157 2.770755 4.037098 1.105261 2.921658 5.075254 4.240632 5.144185 2.571892 4.185103 3.628153 5.353360 5.028567 1.807198 0.000000 3.890748 2.898385 4.327469 4.569024 2.160599 3.428575 3.118305 1.086848 3.918288 2.166456 3.416769 3.041177 5.003850 4.910074 5.246011 5.304091 4.053785 2.498081 0.000000 5.561693 4.573093 4.314649 2.886224 3.428862 2.159782 5.658574 3.918022 1.086556 3.418062 2.167957 5.207613 4.992401 4.896477 3.015946 2.956571 6.563933 6.054723 5.004802 0.000000 5.601641 4.756376 5.801706 5.360446 3.388491 3.871860 5.250299 2.159490 3.418579 1.088313 2.155329 5.059031 6.568952 6.439394 5.893247 5.916721 6.302774 4.787078 2.486002 4.313605 0.000000 6.261805 5.369555 5.797807 4.745893 3.872821 3.388261 6.214666 3.418542 2.159230 2.155310 1.088725 5.870326 6.565647 6.434995 5.060424 5.040063 7.276233 6.164154 4.312190 2.488443 2.480579 0.000000 0.981468 2.588438 3.006756 3.425770 2.688059 3.177464 1.995927 3.300440 4.074959 4.164817 4.489171 3.641250 4.041546 2.689200 4.520231 3.453356 2.832177 2.436409 3.609229 4.805704 4.942671 5.424137 0.000000 1.8791682 0.9347255 0.7309178 -9.90252 -9.90237 -9.90196 -9.90049 -9.89514 -9.88793 -0.93144 -0.79843 -0.74043 -0.69658 -0.65713 -0.64498 -0.58806 -0.55206 -0.52299 -0.51353 -0.45815 -0.43507 -0.42376 -0.41495 -0.40708 -0.38985 -0.37457 -0.36629 -0.35009 -0.32963 -0.30773 -0.30262 -0.29918 -0.29562 -0.28442 -0.26410 -0.22700 -0.21631 -0.20833 -0.03926 -0.03029 0.05381 0.09065 0.09272 0.09599 0.11110 0.12222 0.12412 0.13165 0.13749 0.13752 0.15548 0.16353 0.17192 0.18794 0.19821 0.20950 0.21930 0.22097 0.23865 0.25027 0.25805 0.27346 0.28858 0.29167 0.30004 0.31920 0.32560 0.33555 0.34156 0.35078 0.35988 0.37048 0.37234 0.38921 0.39444 0.39923 0.41803 0.42170 0.43562 0.44676 0.45402 0.46152 0.47080 0.48314 0.51645 0.53584 0.54033 0.56503 0.57058 0.61560 0.64522 0.64823 0.68128 0.68818 0.71726 0.74239 0.77820 0.82199 0.90346 0.91215 0.93532 0.93821 0.97417 0.98422 0.99430 1.00111 1.02202 1.03627 1.06328 1.09038 1.14059 1.14577 1.17349 1.19257 1.20587 1.22488 1.29058 1.34424 1.46950 1.52164 1.69208 22.30661 22.51638 22.55996 22.58786 22.59316 22.65860 22.68644 22.70473 22.73024 22.81260 41.50519 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 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 -18.74904 -9.93719 -9.90610 -9.90556 -9.90427 -9.90252 -9.90237 -9.90196 -9.90049 -9.89514 -9.88793 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13230 0.85953 0.94473 0.88864 1.10681 1.35082 1.00277 0.34244 0.53800 0.26139 1.17430 0.81403 0.72433 0.59256 0.86455 0.86501 0.90923 0.04444 0.06078 0.21791 1.17427 0.81424 0.72122 0.63552 0.89057 0.85652 0.92039 0.14510 0.10491 0.20670 1.17424 0.81419 0.72339 0.64384 0.86117 0.90502 0.92300 0.11886 0.16391 0.24088 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-75.3066 14.5190 9.1574 2.1902 22.7738 -331.0646 -295.2230 -146.4764 -18.1744 -4.5370 2.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508858 0.000000 3.090663 1.562953 0.000000 4.166241 2.489069 1.559633 0.000000 3.019011 1.531123 2.416456 2.415898 0.000000 3.922375 2.428111 2.416048 1.523533 1.419623 0.000000 1.468613 1.544967 2.604160 3.835141 2.576935 3.696217 0.000000 3.461270 2.653637 3.791500 3.754039 1.411016 2.457866 3.176643 0.000000 4.956126 3.762793 3.790133 2.651338 2.454346 1.409327 4.916804 2.848555 0.000000 4.594231 3.909309 4.783361 4.331640 2.439492 2.823050 4.536544 1.417844 2.458946 0.000000 5.229649 4.336757 4.781448 3.904131 2.819033 2.438624 5.250400 2.457016 1.417601 1.415361 0.000000 3.434171 1.112065 2.206184 2.994273 2.168866 3.025688 2.153937 3.098690 4.303408 4.354940 4.835678 0.000000 3.810379 2.230379 1.103981 2.233043 3.357640 3.360289 3.114802 4.717362 4.720397 5.765743 5.765609 2.434845 0.000000 2.604067 2.175913 1.106177 2.194922 2.906446 2.910448 2.641263 4.152020 4.157459 5.100628 5.101569 3.060124 1.789961 0.000000 5.068353 3.010108 2.212028 1.109295 3.021610 2.169561 4.487750 4.300474 3.099252 4.834365 4.352244 3.125517 2.447980 3.080266 0.000000 4.645966 3.425967 2.233837 1.104998 3.295605 2.205457 4.594403 4.553938 2.949371 4.951990 4.304500 4.042132 2.799961 2.430422 1.779479 0.000000 2.048940 2.188997 2.826249 4.291513 3.520397 4.489155 1.103293 4.251335 5.799996 5.617418 6.267042 2.534450 2.965702 2.795142 4.854149 4.987008 0.000000 2.131369 2.191747 3.557291 4.634914 2.905340 4.237927 1.112181 3.049078 5.328219 4.439126 5.402064 2.442092 4.038532 3.720314 5.190546 5.487915 1.794101 0.000000 3.397838 2.944682 4.332606 4.602691 2.187824 3.457258 3.009504 1.097508 3.946013 2.183409 3.449707 3.243747 5.161531 4.651523 5.125790 5.455499 4.060346 2.513354 0.000000 5.809938 4.609936 4.326979 2.943481 3.451765 2.182614 5.826729 3.945071 1.096525 3.451547 2.184594 5.129269 5.163897 4.654386 3.246718 2.901460 6.633053 6.331565 5.042517 0.000000 5.259235 4.823081 5.815304 5.426289 3.434283 3.918896 5.254945 2.182011 3.449083 1.095874 2.178572 5.208048 6.789587 6.094409 5.909326 6.036214 6.351613 4.974274 2.511929 4.352689 0.000000 6.220543 5.431587 5.813065 4.819145 3.914997 3.432727 6.322430 3.447180 2.181142 2.177533 1.095989 5.911776 6.790157 6.095948 5.205627 5.083297 7.348590 6.442540 4.350379 2.513498 2.503141 0.000000 0.992707 2.640084 3.312467 4.045867 2.598240 3.475086 2.011135 2.796530 4.301806 3.765812 4.413938 3.629396 4.222180 2.902718 4.997534 4.506116 2.874410 2.446572 2.846438 5.192057 4.395126 5.356019 0.000000 1.7688155 0.9567736 0.7039303 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3969 LenP2D= 14268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.16D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.655670800268 -462.718137535376 -0.062466735108 -462.848732842324 -0.130595306948 -462.854076046452 -0.005343204128 -462.857127309005 -0.003051262554 -462.857192760140 -0.000065451135 -462.857218020839 -0.000025260699 -462.857219425540 -0.000001404701 -462.857061789381 0.000157636159 -462.857062086110 -0.000000296729 -462.857062067156 0.000000018954 -462.857062107264 -0.000000040108 -462.857062107763 -0.000000000499 -462.857062107994 -0.000000000231 -462.857062108003 -0.000000000009 -462.857062108001 0.000000000003 -462.857062108 16 4.609165300818e+02 -2.275367968492e+03 7.525680407664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.44480273e-01 2.10096864e-01 4.14828064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007443436 0.003736200 -0.022215917 -0.005971034 -0.000000272 0.012147029 -0.009410407 0.004785326 -0.000378850 -0.000941925 0.010326023 -0.002455408 -0.004306128 0.013942890 -0.003086741 -0.009909974 -0.002164566 0.002074743 -0.008544495 -0.004604547 0.008602576 0.003710331 -0.009459413 0.001542591 0.008504831 0.000807058 -0.002824037 0.001429346 -0.012289308 0.003734323 0.010887363 0.005379697 -0.004923027 -0.001008267 -0.002248353 -0.004304363 -0.000746669 0.001231453 0.001987754 0.001478720 -0.001821879 0.001372244 0.001032308 0.001188556 0.000407502 0.000641789 0.001288899 -0.001022333 0.003207400 -0.001302772 0.005446556 0.000547196 -0.002608025 0.007685785 -0.002530814 -0.005452363 0.002815595 0.002711735 0.005303877 -0.002675165 0.003413447 -0.004071594 0.000434538 0.004985072 -0.000796162 -0.001199288 0.008263610 -0.001170724 -0.003166108 0.022215917 0.005857955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.863758996973 -462.863792773923 -0.000033776950 -462.863792689203 0.000000084719 -462.863792919609 -0.000000230406 -462.863792953797 -0.000000034188 -462.863792958987 -0.000000005190 -462.863792959057 -0.000000000070 -462.863792959067 -0.000000000010 -462.863792959056 0.000000000011 -462.863792959 9 4.604493354841e+02 -2.263212095789e+03 7.467617487079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.750990 -9.940691 -9.910156 -9.910003 -9.909648 -9.908415 -9.907837 -9.907453 -9.906022 -9.899800 -9.892467 -0.918503 -0.793342 -0.737698 -0.691261 -0.656652 -0.642668 -0.584767 -0.550556 -0.522151 -0.510222 -0.456567 -0.433409 -0.421078 -0.411651 -0.403224 -0.387399 -0.372392 -0.364620 -0.350395 -0.330008 -0.309029 -0.306306 -0.297814 -0.294727 -0.285784 -0.266774 -0.226585 -0.214520 -0.211149 -0.042391 -0.035219 0.053865 0.083492 0.089986 0.092824 0.112470 0.116650 0.120151 0.133159 0.136958 0.142131 0.151768 0.157876 0.170903 0.184151 0.195066 0.200873 0.203839 0.212828 0.227703 0.238313 0.252897 0.265156 0.279191 0.281839 0.294948 0.306427 0.324767 0.336069 0.345181 0.348111 0.356539 0.358227 0.374397 0.376309 0.382700 0.391205 0.415345 0.420506 0.431581 0.444140 0.452429 0.458924 0.468773 0.478414 0.513640 0.520316 0.543299 0.569030 0.582093 0.607566 0.623681 0.669131 0.678606 0.689019 0.730203 0.737290 0.766771 0.811050 0.904558 0.917169 0.922152 0.948250 0.963250 0.968315 0.989891 1.002046 1.013826 1.037994 1.074626 1.100578 1.126553 1.146999 1.168047 1.185338 1.219702 1.234128 1.299635 1.331760 1.466887 1.503236 1.652847 22.309599 22.515597 22.555863 22.582166 22.588500 22.658151 22.675450 22.694597 22.707130 22.794138 41.499146 29.118866 15.959768 15.954310 15.957299 15.953026 15.954966 15.956035 15.956349 15.954972 15.957110 15.957836 2.526506 1.454854 1.449250 1.561794 1.610656 1.556118 1.532794 1.460543 1.341990 1.466607 1.128627 1.229170 1.205037 1.286252 1.312929 1.270516 1.139994 1.277011 1.337992 1.010274 1.357745 1.431075 1.361595 1.418927 1.336931 1.904975 1.184113 1.605138 1.784717 1.355510 1.432326 1.508057 1.141280 1.387958 1.367984 1.216224 1.261577 1.253171 1.329717 1.220145 1.405868 1.221058 1.250851 1.321443 1.325619 1.475356 1.273710 1.108598 1.191260 1.198695 1.196505 1.297843 1.170493 1.427391 1.409620 1.413034 1.461132 1.692492 1.513767 2.079589 1.657454 1.701606 1.720334 1.621683 1.735357 2.333466 1.645796 1.873841 2.029025 2.109741 1.745563 2.265498 1.802333 1.957608 2.666423 1.621405 1.748446 2.260118 1.629016 1.938171 2.010615 3.415483 2.187090 1.992387 2.455463 2.665333 2.095751 2.685734 2.656049 2.960234 3.004922 2.987472 2.809479 2.875326 3.039396 3.035645 2.842752 2.942639 2.892855 2.792008 2.680625 2.648050 2.648436 2.716097 2.675244 2.630649 2.926705 2.716355 2.863464 2.891145 2.942746 4.809219 57.411114 57.410540 57.404261 57.405418 57.408901 57.400067 57.392841 57.394064 57.381148 57.385654 105.850701 4.604493354841D+02 PT1239.300S 2018-03-15T08:39:39.000+01:00 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 O C C C C C C C C C C H H H H H H H H H H H H -0.427422 -0.267121 -0.469435 -0.568496 0.248581 0.249959 -0.358201 -0.412022 -0.400929 -0.242655 -0.234759 0.231737 0.222754 0.252950 0.230931 0.230286 0.219117 0.191992 0.248652 0.249085 0.230106 0.229473 0.345417 0.00000 -9.90842 -9.90784 -9.90745 -9.90602 -9.89980 -9.89247 -0.91850 -0.79334 -0.73770 -0.69126 -0.65665 -0.64267 -0.58477 -0.55056 -0.52215 -0.51022 -0.45657 -0.43341 -0.42108 -0.41165 -0.40322 -0.38740 -0.37239 -0.36462 -0.35040 -0.33001 -0.30903 -0.30631 -0.29781 -0.29473 -0.28578 -0.26677 -0.22659 -0.21452 -0.21115 -0.04239 -0.03522 0.05386 0.08349 0.08999 0.09282 0.11247 0.11665 0.12015 0.13316 0.13696 0.14213 0.15177 0.15788 0.17090 0.18415 0.19507 0.20087 0.20384 0.21283 0.22770 0.23831 0.25290 0.26516 0.27919 0.28184 0.29495 0.30643 0.32477 0.33607 0.34518 0.34811 0.35654 0.35823 0.37440 0.37631 0.38270 0.39121 0.41535 0.42051 0.43158 0.44414 0.45243 0.45892 0.46877 0.47841 0.51364 0.52032 0.54330 0.56903 0.58209 0.60757 0.62368 0.66913 0.67861 0.68902 0.73020 0.73729 0.76677 0.81105 0.90456 0.91717 0.92215 0.94825 0.96325 0.96832 0.98989 1.00205 1.01383 1.03799 1.07463 1.10058 1.12655 1.14700 1.16805 1.18534 1.21970 1.23413 1.29963 1.33176 1.46689 1.50324 1.65285 22.30960 22.51560 22.55586 22.58217 22.58850 22.65815 22.67545 22.69460 22.70713 22.79414 41.49915 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 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 -18.75099 -9.94069 -9.91016 -9.91000 -9.90965 -9.90842 -9.90784 -9.90745 -9.90602 -9.89980 -9.89247 -0.91850 -0.79334 -0.73770 -0.69126 -0.65665 -0.64267 -0.58477 -0.55056 -0.52215 -0.51022 -0.45657 -0.43341 -0.42108 -0.41165 -0.40322 -0.38740 -0.37239 -0.36462 -0.35040 -0.33001 -0.30903 -0.30631 -0.29781 -0.29473 -0.28578 -0.26677 -0.22659 -0.21452 -0.21115 -0.04239 -0.03522 0.05386 0.08349 0.08999 0.09282 0.11247 0.11665 0.12015 0.13316 0.13696 0.14213 0.15177 0.15788 0.17090 0.18415 0.19507 0.20087 0.20384 0.21283 0.22770 0.23831 0.25290 0.26516 0.27919 0.28184 0.29495 0.30643 0.32477 0.33607 0.34518 0.34811 0.35654 0.35823 0.37440 0.37631 0.38270 0.39121 0.41535 0.42051 0.43158 0.44414 0.45243 0.45892 0.46877 0.47841 0.51364 0.52032 0.54330 0.56903 0.58209 0.60757 0.62368 0.66913 0.67861 0.68902 0.73020 0.73729 0.76677 0.81105 0.90456 0.91717 0.92215 0.94825 0.96325 0.96832 0.98989 1.00205 1.01383 1.03799 1.07463 1.10058 1.12655 1.14700 1.16805 1.18534 1.21970 1.23413 1.29963 1.33176 1.46689 1.50324 1.65285 22.30960 22.51560 22.55586 22.58217 22.58850 22.65815 22.67545 22.69460 22.70713 22.79414 41.49915 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12609 0.01410 -0.01429 0.01793 0.02066 -0.01325 0.01941 -0.00052 0.00124 -0.00425 0.00204 0.02320 0.00381 -0.01084 -0.00602 -0.00348 0.01999 0.00451 0.00313 0.00453 0.00156 0.00128 -0.01083 0.01745 -0.00143 0.03932 -0.00021 -0.00281 0.00165 -0.00297 0.00413 0.05456 -0.00791 -0.00688 -0.00632 0.00994 0.00356 -0.01304 0.00378 -0.00036 0.01340 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5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13236 0.85948 0.94754 0.90429 1.08972 1.33109 1.01367 0.32435 0.52829 0.30499 1.17433 0.81404 0.72438 0.58539 0.85417 0.86371 0.90743 0.04807 0.06767 0.19739 1.17431 0.81423 0.72302 0.63959 0.87776 0.85269 0.92271 0.12828 0.11101 0.21571 1.17427 0.81419 0.72221 0.65997 0.85058 0.89657 0.92593 0.11720 0.15110 0.24626 1.17440 0.81383 0.75237 0.43217 0.88920 0.91708 0.77881 -0.03038 -0.11859 0.15207 1.17442 0.81386 0.75713 0.41423 0.91172 0.89144 0.77552 -0.10143 -0.07751 0.15121 1.17443 0.81421 0.74168 0.63257 0.94371 0.91872 0.71467 0.19522 0.17009 0.05737 1.17437 0.81405 0.74866 0.55404 0.90621 0.92709 0.78721 0.06637 0.17847 0.26043 1.17438 0.81405 0.74953 0.56567 0.90838 0.92301 0.78535 0.09262 0.16479 0.24257 1.17442 0.81416 0.75426 0.52925 0.90174 0.92350 0.77712 0.04152 0.10839 0.21665 1.17442 0.81417 0.75567 0.52516 0.92130 0.90237 0.77720 0.15630 -0.02279 0.22442 0.51144 0.25978 0.51564 0.26867 0.51043 0.24652 0.51056 0.26628 0.51261 0.26077 0.51623 0.26319 0.51592 0.29608 0.51609 0.24126 0.51595 0.24261 0.51604 0.25699 0.51601 0.25785 0.48551 0.16696 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 O C C C C C C C C C C H H H H H H H H H H H H -0.435782 -0.236563 -0.459312 -0.558271 0.239036 0.289417 -0.362677 -0.416905 -0.420341 -0.240993 -0.228209 0.228777 0.215692 0.243045 0.223163 0.226615 0.220585 0.187993 0.242655 0.241432 0.226971 0.226141 0.347534 0.00000 5.22520641e-01 2.70666265e-01 5.38480984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3281 0.6880 1.3687 2.0274 -67.5083 -61.0370 -68.1038 -3.7551 -8.0516 -2.7451 -1.9586 4.5127 -2.5541 -3.7551 -8.0516 -2.7451 51.0651 1.6158 3.4075 17.8561 10.8683 12.4974 7.0578 4.4297 3.4089 5.1609 -1325.7607 -704.8646 -203.1484 -46.2384 -48.7483 -14.0764 -10.2850 29.6247 4.9428 -352.3520 -286.5512 -152.9606 -25.4487 -2.7751 -3.0669 0 -462.863793 3.392E-9 1.406E-5 -1.4561573,3.3550737,-1.8989164,-2.7917954,-5.9861372,-2.0409503 C01[X(C10H12O1)] 0.5225206 0.2706663 0.538481 @ -0.000024439 -0.000044899 -0.000005655 -0.000003991 0.000021196 0.000034857 -0.000012172 0.000001867 0.000024965 -0.000007926 0.000027255 -0.000009657 0.000015688 0.000022759 -0.000008654 -0.000000826 -0.000015754 0.000012644 -0.000018422 -0.000011040 0.000002811 0.000018253 -0.000022099 -0.000006074 0.000014904 -0.000017389 -0.000003931 -0.000010333 -0.000008460 0.000001561 -0.000005102 0.000010430 -0.000003328 0.000011595 -0.000004940 -0.000004881 0.000011752 -0.000000891 0.000000251 0.000009026 -0.000000270 -0.000009017 0.000005651 -0.000010108 0.000002455 0.000000645 -0.000003733 0.000005331 -0.000001092 0.000022490 0.000007749 -0.000015842 0.000002668 -0.000016718 -0.000005306 0.000006590 -0.000001272 0.000001291 -0.000004761 0.000004112 -0.000006587 -0.000001321 -0.000006249 -0.000003892 -0.000002901 -0.000002381 0.000027125 0.000033311 -0.000018921 136.1064 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271880 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16717.inp" -scrdir="/scratch/" chk=000271880-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 000271880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 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 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 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 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| 0.000358 0.000073 0.017654 0.003501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.1371881633 134 312 134 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508859 0.000000 3.090663 1.562953 0.000000 4.166241 2.489069 1.559633 0.000000 3.019011 1.531123 2.416455 2.415897 0.000000 3.922375 2.428112 2.416048 1.523533 1.419623 0.000000 1.468613 1.544967 2.604160 3.835142 2.576935 3.696218 0.000000 3.461269 2.653638 3.791500 3.754038 1.411017 2.457866 3.176643 0.000000 4.956127 3.762793 3.790134 2.651338 2.454346 1.409327 4.916805 2.848556 0.000000 4.594230 3.909310 4.783361 4.331640 2.439492 2.823050 4.536544 1.417845 2.458946 0.000000 5.229648 4.336757 4.781448 3.904131 2.819034 2.438623 5.250400 2.457016 1.417601 1.415361 0.000000 3.434171 1.112065 2.206184 2.994272 2.168866 3.025688 2.153937 3.098690 4.303409 4.354940 4.835677 0.000000 3.810379 2.230378 1.103981 2.233043 3.357640 3.360289 3.114802 4.717362 4.720397 5.765743 5.765609 2.434844 0.000000 2.604068 2.175913 1.106177 2.194922 2.906446 2.910449 2.641265 4.152021 4.157460 5.100628 5.101569 3.060124 1.789960 0.000000 5.068353 3.010108 2.212029 1.109296 3.021610 2.169562 4.487751 4.300474 3.099253 4.834365 4.352244 3.125517 2.447980 3.080266 0.000000 4.645966 3.425967 2.233837 1.104998 3.295604 2.205457 4.594404 4.553938 2.949371 4.951990 4.304500 4.042131 2.799961 2.430422 1.779479 0.000000 2.048940 2.188997 2.826249 4.291513 3.520397 4.489155 1.103293 4.251335 5.799997 5.617418 6.267042 2.534450 2.965702 2.795143 4.854149 4.987009 0.000000 2.131369 2.191747 3.557291 4.634913 2.905340 4.237928 1.112180 3.049078 5.328219 4.439126 5.402064 2.442092 4.038532 3.720314 5.190546 5.487914 1.794100 0.000000 3.397838 2.944683 4.332606 4.602690 2.187824 3.457258 3.009504 1.097507 3.946013 2.183408 3.449706 3.243747 5.161531 4.651523 5.125790 5.455499 4.060346 2.513355 0.000000 5.809937 4.609936 4.326979 2.943480 3.451765 2.182614 5.826730 3.945071 1.096524 3.451547 2.184594 5.129269 5.163897 4.654386 3.246718 2.901460 6.633053 6.331565 5.042516 0.000000 5.259235 4.823082 5.815305 5.426289 3.434284 3.918896 5.254946 2.182012 3.449083 1.095874 2.178572 5.208049 6.789588 6.094410 5.909327 6.036214 6.351614 4.974274 2.511929 4.352689 0.000000 6.220543 5.431588 5.813066 4.819145 3.914997 3.432727 6.322431 3.447180 2.181142 2.177534 1.095990 5.911777 6.790158 6.095949 5.205628 5.083297 7.348591 6.442540 4.350379 2.513498 2.503142 0.000000 0.992706 2.640084 3.312467 4.045866 2.598240 3.475086 2.011136 2.796530 4.301806 3.765812 4.413937 3.629396 4.222179 2.902719 4.997535 4.506116 2.874411 2.446572 2.846438 5.192056 4.395126 5.356019 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,3,7,6,2,5,1/CRV:1.3,2.3,3.3,4.3,8.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s5;s6;s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7688152 0.9567736 0.7039302 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= 4095 NPrTT= 20770 LenC2= 3969 LenP2D= 14268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.16D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.674627908836 -462.731147000961 -0.056519092125 -462.853536111718 -0.122389110757 -462.860543126617 -0.007007014899 -462.863684359545 -0.003141232928 -462.863796215290 -0.000111855745 -462.863823170973 -0.000026955683 -462.863824591007 -0.000001420034 -462.863803430885 0.000021160122 -462.863803649021 -0.000000218136 -462.863803631029 0.000000017992 -462.863803670149 -0.000000039120 -462.863803670383 -0.000000000234 -462.863803670514 -0.000000000131 -462.863803670543 -0.000000000029 -462.863803671 15 4.604492670024e+02 -2.263211915618e+03 7.467616567823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 1.97D+02 7.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 4.02D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 1.80D-01 5.28D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 3.84D-05 5.11D-04. 39 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 6.33D-09 9.57D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 4.71D-13 6.55D-08. 2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 3.64D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.315 6.013 113.113 -11.403 7.010 68.703 220.411 9.477 213.769 -28.408 19.463 119.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.200S 2018-03-15T08:42:54.000+01:00 -18.75099 -9.94069 -9.91016 -9.91000 -9.90965 -9.90842 -9.90784 -9.90746 -9.90603 -9.89980 -9.89246 -0.91850 -0.79335 -0.73770 -0.69126 -0.65665 -0.64267 -0.58476 -0.55056 -0.52215 -0.51022 -0.45657 -0.43341 -0.42108 -0.41165 -0.40323 -0.38740 -0.37239 -0.36462 -0.35039 -0.33001 -0.30903 -0.30630 -0.29782 -0.29473 -0.28579 -0.26677 -0.22659 -0.21452 -0.21115 -0.04239 -0.03522 0.05387 0.08350 0.08998 0.09282 0.11247 0.11665 0.12015 0.13316 0.13696 0.14214 0.15177 0.15788 0.17090 0.18415 0.19506 0.20087 0.20384 0.21282 0.22770 0.23832 0.25290 0.26515 0.27919 0.28183 0.29495 0.30643 0.32476 0.33606 0.34518 0.34811 0.35653 0.35822 0.37438 0.37630 0.38269 0.39119 0.41534 0.42049 0.43154 0.44417 0.45243 0.45892 0.46877 0.47842 0.51365 0.52031 0.54330 0.56901 0.58209 0.60756 0.62368 0.66913 0.67860 0.68902 0.73019 0.73730 0.76676 0.81104 0.90456 0.91717 0.92214 0.94825 0.96325 0.96832 0.98990 1.00205 1.01382 1.03800 1.07462 1.10059 1.12656 1.14701 1.16804 1.18534 1.21971 1.23411 1.29963 1.33176 1.46688 1.50325 1.65285 22.30960 22.51560 22.55586 22.58216 22.58850 22.65815 22.67545 22.69459 22.70713 22.79413 41.49915 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 O C C C C C C C C C C H H H H H H H H H H H H -0.435775 -0.236424 -0.459253 -0.558454 0.238961 0.289468 -0.362750 -0.416909 -0.420337 -0.240964 -0.228191 0.228733 0.215686 0.243033 0.223200 0.226640 0.220599 0.187994 0.242671 0.241433 0.226965 0.226136 0.347540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.088235 -0.007691 -0.000534 -0.108615 0.238961 0.289468 0.045842 -0.174238 -0.178904 -0.014000 -0.002055 0.00000 -5.02801225e-01 2.62330490e-01 -5.61049239e-01 1.27315029e+02 6.01343369e+00 1.13113108e+02 -1.14032148e+01 7.01003424e+00 6.87029800e+01 -13.8876 -0.0004 -0.0002 0.0005 3.9648 14.7961 79.8366 88.6720 170.4211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.7940 88.6622 170.4177 195.6498 250.2564 264.9535 367.1922 411.6529 433.6607 489.4460 508.6365 541.9667 604.5558 646.7965 718.1303 732.8281 764.3158 809.2821 841.2481 878.6558 899.4431 923.4038 944.2227 986.3405 987.8845 993.6707 1024.5480 1055.8259 1064.1302 1094.1268 1138.5826 1162.1956 1170.6444 1177.6775 1187.0305 1217.5617 1251.6817 1264.3342 1287.3418 1300.9755 1316.0541 1340.0405 1377.3348 1387.3224 1444.2031 1459.1917 1473.3869 1475.2667 1479.7576 1594.4257 1614.3425 2939.8357 2957.6746 2973.4144 3005.6488 3043.3655 3067.6084 3076.5319 3112.9228 3122.1788 3137.6863 3158.6920 3531.6865 4.0319 4.5126 2.4244 2.7765 2.4367 3.1387 1.2681 2.6938 2.5000 3.4416 4.2382 4.7168 2.9439 3.6873 3.9882 2.5750 1.3101 3.1211 2.5313 1.3753 1.7878 2.8589 1.3706 1.9287 1.3932 2.0015 2.1221 2.6733 1.9547 1.9624 1.2384 1.6526 1.0949 1.3999 1.4198 1.8320 1.3705 1.2658 1.8746 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