Gaussian 09 GINC-KIMIK2072 CBGUSER 000271118 EM64L-G09RevD.01 16-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 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21717.inp" -scrdir="/scratch/" chk=000271118.chk nprocshared=4 mem=3GB #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 000271118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 4 6 4 7 8 22 5 13 8 9 7 14 15 16 17 10 11 18 12 19 12 20 21 1.4423 1.4492 1.439 1.4459 1.3742 0.9889 1.5068 1.11 1.4107 1.3975 1.5348 1.1027 1.1007 1.1017 1.1018 1.4024 1.3997 1.0913 1.3968 1.0845 1.3982 1.0872 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 1 1 1 2 2 5 4 4 8 1 1 1 7 7 14 2 2 2 6 6 16 3 3 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 22 2 5 13 5 13 13 8 9 9 7 14 15 14 15 15 6 16 17 16 17 17 5 10 10 11 18 18 12 19 19 12 20 20 11 21 21 109.7972 109.0678 112.2362 105.8365 111.1435 107.4297 111.4855 106.3899 114.0839 119.6042 122.7389 117.6568 105.385 105.1004 106.672 114.0547 114.3499 110.4277 104.5881 107.9495 104.3708 113.7588 114.7098 110.6059 115.7743 121.8582 122.3635 120.9468 119.0797 119.9697 118.3503 120.9648 120.6849 120.1705 119.8185 120.0109 120.5043 119.5458 119.9496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 22 22 1 1 2 2 13 13 4 4 9 9 4 4 8 8 1 1 1 14 14 14 15 15 15 3 3 5 5 5 5 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 4 4 4 6 6 6 4 4 4 7 7 7 8 8 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 13 7 14 15 1 5 13 6 16 17 5 10 8 9 8 9 8 9 3 10 3 10 11 18 11 18 2 16 17 2 16 17 2 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 16.4313 -104.7601 129.7894 -3.3824 -124.1879 118.5423 -23.8177 97.1523 -137.8952 21.4144 -100.0465 142.2503 -179.0373 1.6739 -146.7968 33.3283 95.385 -84.49 -25.1525 154.9726 1.8684 -178.8467 -178.2504 1.0345 179.0718 -1.6402 -0.8054 178.4826 -10.8125 106.7357 -124.5204 103.9411 -138.5107 -9.7668 -127.6293 -10.081 118.6629 178.7184 -1.1965 -0.5234 179.5617 0.0917 179.9642 -179.19 0.6825 -0.2322 179.9634 179.6829 -0.1214 0.4463 -179.7501 -179.426 0.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4078 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00493 0.00751 0.01480 0.01853 0.02000 0.02060 0.02063 0.02101 0.02108 0.02118 0.02125 0.02163 0.04765 0.04923 0.05465 0.06291 0.06368 0.07728 0.09512 0.10303 0.10933 0.11182 0.11816 0.15541 0.15888 0.16000 0.16003 0.16054 0.17045 0.21898 0.22076 0.22458 0.23155 0.23745 0.25017 0.25879 0.27670 0.28805 0.31269 0.32420 0.33165 0.33444 0.33579 0.33617 0.33816 0.34728 0.34811 0.35165 0.35612 0.36289 0.38259 0.41455 0.41958 0.44596 0.45509 0.45804 0.46909 0.48143 0.49835 RFO step: Lambda=-4.23219992D-09. 1 2 0.00022707 0.00000003 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.79302 2.80480 2.81644 2.79439 2.65820 1.86875 2.87080 2.08327 2.68468 2.66932 2.90704 2.09134 2.08339 2.09426 2.07983 2.67249 2.67118 2.06782 2.66917 2.07509 2.67035 2.06894 2.07031 1.87764 1.83646 1.93663 1.85608 1.92261 1.93654 1.95476 1.83266 1.95715 2.08238 2.13538 2.06532 1.79917 1.91628 1.87325 1.94531 1.99722 1.92612 1.78122 1.93589 1.86589 1.95040 1.99626 1.92721 2.03730 2.13371 2.11215 2.11659 2.05756 2.10858 2.08811 2.09702 2.09805 2.08739 2.09712 2.09862 2.09653 2.08628 2.10033 -0.01728 -2.13904 1.96635 0.41806 -1.65661 2.53261 -0.41164 1.68947 -2.46546 0.65909 -1.42069 2.76048 -3.12913 0.01984 -2.81889 0.33874 1.40235 -1.72320 -0.65296 2.50467 0.04469 -3.10418 -3.11230 0.02202 3.10097 -0.07247 -0.02473 3.08501 -0.66042 1.40907 -2.66827 1.39394 -2.81976 -0.61392 -2.68846 -0.61897 1.58687 3.12936 -0.01013 -0.00455 3.13914 0.00992 3.14056 -3.09889 0.03175 -0.01081 3.14142 3.12869 -0.00227 0.00821 3.13908 -3.12242 0.00845 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00009 0.00007 -0.00005 0.00003 -0.00007 -0.00001 0.00007 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00029 0.00025 0.00030 -0.00039 -0.00041 -0.00038 -0.00006 -0.00002 -0.00011 -0.00018 -0.00022 -0.00019 0.00014 0.00016 0.00018 0.00021 0.00013 0.00016 0.00018 0.00021 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00037 0.00039 0.00040 0.00034 0.00036 0.00037 0.00036 0.00038 0.00038 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00006 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00021 -0.00020 -0.00020 0.00015 0.00018 0.00016 0.00019 0.00017 0.00018 -0.00008 -0.00008 -0.00009 0.00026 0.00023 0.00017 0.00016 0.00017 0.00016 0.00016 0.00015 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00007 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 0.00004 0.00006 0.00001 0.00003 -0.00007 -0.00002 -0.00003 0.00002 -0.00005 0.00003 -0.00008 0.00000 0.00008 0.00000 0.00003 -0.00005 -0.00008 0.00008 -0.00005 0.00005 -0.00005 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 0.00002 0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00006 0.00000 -0.00003 0.00003 0.00003 -0.00007 0.00000 0.00001 0.00000 0.00002 0.00006 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00008 0.00004 0.00010 -0.00024 -0.00024 -0.00022 0.00012 0.00015 0.00008 -0.00026 -0.00030 -0.00028 0.00040 0.00039 0.00035 0.00038 0.00030 0.00032 0.00034 0.00037 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 -0.00005 0.00005 -0.00003 0.00033 0.00038 0.00037 0.00027 0.00031 0.00031 0.00031 0.00035 0.00035 0.00005 0.00006 0.00004 0.00005 -0.00006 -0.00004 0.00002 0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00005 -0.00001 0.00003 -0.00004 2.79294 2.80488 2.81639 2.79444 2.65815 1.86875 2.87086 2.08328 2.68468 2.66930 2.90706 2.09132 2.08340 2.09425 2.07983 2.67249 2.67119 2.06782 2.66917 2.07510 2.67035 2.06894 2.07031 1.87769 1.83652 1.93665 1.85612 1.92261 1.93656 1.95477 1.83265 1.95709 2.08238 2.13535 2.06535 1.79920 1.91621 1.87325 1.94532 1.99722 1.92614 1.78128 1.93590 1.86583 1.95040 1.99624 1.92722 2.03733 2.13373 2.11211 2.11660 2.05759 2.10854 2.08814 2.09702 2.09803 2.08737 2.09712 2.09864 2.09653 2.08625 2.10036 -0.01720 -2.13899 1.96646 0.41781 -1.65685 2.53239 -0.41152 1.68962 -2.46539 0.65882 -1.42099 2.76019 -3.12872 0.02023 -2.81854 0.33912 1.40264 -1.72289 -0.65262 2.50504 0.04465 -3.10421 -3.11236 0.02197 3.10100 -0.07252 -0.02468 3.08498 -0.66009 1.40945 -2.66790 1.39421 -2.81944 -0.61361 -2.68815 -0.61861 1.58722 3.12942 -0.01007 -0.00450 3.13919 0.00987 3.14052 -3.09886 0.03179 -0.01085 3.14144 3.12864 -0.00225 0.00826 3.13907 -3.12238 0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000792 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.896146e-09 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 4 6 4 7 8 22 5 13 8 9 7 14 15 16 17 10 11 18 12 19 12 20 21 1.478 1.4842 1.4904 1.4787 1.4067 0.9889 1.5192 1.1024 1.4207 1.4125 1.5383 1.1067 1.1025 1.1082 1.1006 1.4142 1.4135 1.0942 1.4125 1.0981 1.4131 1.0948 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 1 1 1 2 2 5 4 4 8 1 1 1 7 7 14 2 2 2 6 6 16 3 3 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 22 2 5 13 5 13 13 8 9 9 7 14 15 14 15 15 6 16 17 16 17 17 5 10 10 11 18 18 12 19 19 12 20 20 11 21 21 107.5806 105.2211 110.9605 106.3455 110.1572 110.9553 111.9995 105.0036 112.1363 119.3116 122.3481 118.3341 103.0849 109.7948 107.3294 111.4583 114.4323 110.3584 102.0562 110.9183 106.9074 111.7498 114.3775 110.4209 116.7288 122.2529 121.017 121.2719 117.8895 120.813 119.6401 120.1505 120.2094 119.5986 120.1562 120.2422 120.122 119.5349 120.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 22 22 1 1 2 2 13 13 4 4 9 9 4 4 8 8 1 1 1 14 14 14 15 15 15 3 3 5 5 5 5 18 18 8 8 19 19 9 9 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 6 4 4 4 7 7 7 8 8 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 13 7 14 15 1 5 13 6 16 17 5 10 8 9 8 9 8 9 3 10 3 10 11 18 11 18 2 16 17 2 16 17 2 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 -0.9901 -122.5578 112.6637 23.9528 -94.9167 145.1081 -23.5851 96.7996 -141.2605 37.7629 -81.3993 158.1636 -179.2857 1.1366 -161.5105 19.4085 80.3487 -98.7323 -37.4121 143.507 2.5603 -177.8565 -178.3218 1.2614 177.6727 -4.1525 -1.4169 176.758 -37.8393 80.7339 -152.8809 79.8667 -161.5601 -35.1749 -154.0373 -35.4641 90.9211 179.2994 -0.5805 -0.2605 179.8596 0.5685 179.9409 -177.5532 1.8192 -0.6192 179.9901 179.2606 -0.13 0.4705 179.8562 -178.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298596 0.000000 4.048758 3.443140 0.000000 1.442300 1.438954 2.753940 0.000000 2.432788 2.435015 2.358978 1.506794 0.000000 1.449236 2.358830 5.111274 2.365672 3.308268 0.000000 2.374032 1.445915 4.774903 2.349611 3.221473 1.534776 0.000000 3.673588 3.326046 1.374249 2.522072 1.410746 4.655500 4.401310 0.000000 2.879756 3.264088 3.631183 2.549707 1.397489 3.423479 3.513611 2.402795 0.000000 4.842014 4.560431 2.426851 3.829634 2.464718 5.754859 5.496373 1.402364 2.810684 0.000000 4.249990 4.502792 4.145485 3.832480 2.433946 4.789923 4.796344 2.772614 1.399741 2.426645 0.000000 5.057869 5.028003 3.678626 4.327197 2.821086 5.793245 5.643723 2.403762 2.425131 1.396815 1.398158 0.000000 2.066725 2.050371 2.397237 1.109980 2.206241 3.156297 3.179518 2.709067 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13234 0.85938 0.94311 0.90419 1.10708 1.19230 1.13652 0.27187 0.33384 0.38202 1.13236 0.85935 0.94725 0.89379 1.15638 1.15753 1.11804 0.33098 0.33342 0.31175 1.13224 0.85950 0.94461 0.88979 1.15682 1.01148 1.30895 0.37130 0.23862 0.52046 1.17453 0.81387 0.76283 0.59127 0.84203 0.92737 0.73477 0.04371 0.19483 0.09291 1.17429 0.81392 0.75748 0.35194 0.89660 0.92131 0.81443 -0.13964 -0.16987 0.21856 1.17440 0.81418 0.75198 0.59080 0.85840 0.91922 0.82662 0.14756 0.16378 0.08562 1.17439 0.81420 0.75198 0.59032 0.86875 0.81624 0.92311 0.15555 0.11450 0.11343 1.17441 0.81385 0.77574 0.33206 0.96961 0.76899 0.81268 0.00691 0.01582 0.19352 1.17437 0.81399 0.75491 0.53100 0.93982 0.92736 0.75873 0.09413 0.06632 0.23290 1.17428 0.81413 0.74615 0.51408 0.90909 0.93115 0.81719 0.10335 0.12730 0.27379 1.17434 0.81415 0.75076 0.51391 0.90996 0.94037 0.78531 -0.02043 0.15522 0.24886 1.17440 0.81414 0.75778 0.50590 0.94077 0.91701 0.75847 0.11333 -0.01757 0.23323 0.51209 0.21988 0.51699 0.25230 0.51864 0.26799 0.51822 0.26595 0.51513 0.24929 0.51901 0.24480 0.51852 0.25405 0.51940 0.25066 0.51842 0.25239 0.48241 0.15687 -1.1773 -0.9457 1.0526 1.8408 -53.6144 -63.0836 -76.9258 -9.4920 1.9154 -2.8356 10.9269 1.4577 -12.3845 -9.4920 1.9154 -2.8356 -12.3535 -1.5587 6.8234 -27.7632 4.0252 11.6184 -2.1324 -1.1005 -2.4323 -1.9688 -1552.2847 -546.1045 -234.2358 -45.4000 3.1043 -54.9858 1.9800 16.8595 5.1914 -340.2345 -355.3750 -151.1892 -3.5296 -10.4751 -4.7832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376057 0.000000 4.213344 3.269272 0.000000 1.478004 1.490397 2.798487 0.000000 2.457603 2.495082 2.407203 1.519161 0.000000 1.484234 2.345932 5.140985 2.390116 3.494157 0.000000 2.367123 1.478729 4.629723 2.359060 3.238378 1.538339 0.000000 3.760301 3.249540 1.406659 2.537581 1.420671 4.777834 4.310300 0.000000 2.824546 3.444083 3.696729 2.568947 1.412544 3.762828 3.653107 2.432787 0.000000 4.908576 4.511898 2.470213 3.847421 2.467574 5.931715 5.412616 1.414222 2.820123 0.000000 4.229962 4.653637 4.226734 3.868065 2.462982 5.143171 4.900384 2.821055 1.413528 2.448503 0.000000 5.093006 5.085315 3.747283 4.363203 2.844840 6.078167 5.652548 2.443530 2.442956 1.412464 1.413088 0.000000 2.136652 2.070582 2.502813 1.102419 2.187535 3.093462 3.197343 2.735885 3.415287 4.124258 4.606187 4.884763 0.000000 2.130785 2.774841 5.578365 2.938718 4.282666 1.106690 2.199284 5.458414 4.744101 6.718124 6.147336 7.005530 3.307588 0.000000 2.096006 3.318683 6.019447 3.260173 4.089460 1.102484 2.232700 5.465313 3.982636 6.476479 5.276164 6.392838 4.049453 1.813605 0.000000 2.809213 2.141269 4.841203 2.797847 3.158455 2.204120 1.108235 4.240890 3.208470 5.111448 4.286013 5.123671 3.811253 3.110072 2.483562 0.000000 3.331274 2.084365 5.316846 3.284056 4.241360 2.230568 1.100596 5.177337 4.718175 6.289836 5.913327 6.600594 3.948915 2.475005 2.835585 1.814015 0.000000 2.424728 3.584190 4.557813 2.756633 2.153757 3.199113 3.391609 3.415698 1.094241 3.913584 2.186326 3.440889 3.699534 4.231145 3.162922 2.928166 4.465322 0.000000 5.885901 5.288059 2.727045 4.719860 3.460404 6.903697 6.310162 2.183076 3.918181 1.098088 3.444557 2.182124 4.832621 7.630186 7.509694 6.051284 7.114542 5.011482 0.000000 4.856955 5.500819 5.321292 4.746878 3.451413 5.667349 5.515769 3.915827 2.179818 3.441605 1.094836 2.180343 5.549264 6.718666 5.595111 4.778599 6.515498 2.524226 4.350654 0.000000 6.159161 6.142394 4.637537 5.458599 3.940385 7.127703 6.673665 3.434448 3.439366 2.172770 2.181991 1.095558 5.959530 8.077497 7.383363 6.070002 7.598254 4.353780 2.505042 2.517926 0.000000 5.193130 4.170982 0.988900 3.784846 3.250103 6.119992 5.536271 1.987923 4.416715 2.529932 4.696605 3.931708 3.454831 6.552398 6.991374 5.690317 6.172747 5.363645 2.361824 5.777490 4.650005 0.000000 1.7459820 0.6820489 0.5548218 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4072 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.22D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.686928655919 -573.737064245412 -0.050135589493 -573.849440937922 -0.112376692511 -573.857067006359 -0.007626068437 -573.861754097204 -0.004687090845 -573.862248152219 -0.000494055015 -573.862263227452 -0.000015075233 -573.862266394425 -0.000003166973 -573.862351322204 -0.000084927779 -573.862351478555 -0.000000156351 -573.862351509104 -0.000000030549 -573.862351602400 -0.000000093296 -573.862351605523 -0.000000003124 -573.862351605652 -0.000000000129 -573.862351605657 -0.000000000004 -573.862351605669 -0.000000000013 -573.862351606 16 5.717663992641e+02 -2.753210191838e+03 9.020191423221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.63186326e-01 -3.72065238e-01 4.14133371e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004630328 -0.000068316 -0.021790262 -0.000029819 0.024859458 0.013801981 0.001862690 0.026831243 -0.001591024 -0.005939026 0.009727059 -0.011323916 -0.004766723 0.005459037 -0.002626600 0.010605977 -0.007115983 -0.007682358 0.003528523 -0.002096373 0.012673469 0.000217879 -0.005415917 0.000540416 0.007037439 -0.005774148 0.000255829 0.002157454 -0.001396490 -0.000240573 0.000822336 -0.010620888 0.001402265 -0.011495690 -0.004620930 0.002294041 -0.006432057 -0.004884377 0.003481267 0.004396463 -0.003518125 0.004815880 0.005177963 -0.004707753 0.004800595 0.003283312 -0.006820862 0.001401717 0.002964225 -0.006200906 0.000617902 0.001215862 -0.002120468 -0.001626464 -0.006564738 0.005762933 0.000297269 -0.000911197 -0.005206628 0.000385668 -0.003330392 -0.001539314 0.000365189 0.000829848 -0.000532251 -0.000252287 0.026831243 0.007365128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.872807190661 -573.872828741846 -0.000021551185 -573.872828016554 0.000000725292 -573.872829106990 -0.000001090435 -573.872829128042 -0.000000021052 -573.872829132463 -0.000000004421 -573.872829132842 -0.000000000379 -573.872829132889 -0.000000000047 -573.872829132882 0.000000000007 -573.872829133 9 5.711506836240e+02 -2.734859828434e+03 8.933057183767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795598 -18.768424 -18.767583 -9.992256 -9.971670 -9.951009 -9.949129 -9.912598 -9.912001 -9.911734 -9.906042 -9.902725 -0.979819 -0.973183 -0.892019 -0.778662 -0.714335 -0.674800 -0.671366 -0.585578 -0.574056 -0.559146 -0.525884 -0.493209 -0.459668 -0.445694 -0.439335 -0.417692 -0.402836 -0.387735 -0.378595 -0.373836 -0.359691 -0.350440 -0.341487 -0.316600 -0.304683 -0.295949 -0.291343 -0.273769 -0.231260 -0.215447 -0.207538 -0.198012 -0.045788 -0.029402 0.028483 0.044588 0.063837 0.088470 0.094122 0.101870 0.111803 0.129615 0.136664 0.146823 0.152285 0.159423 0.164820 0.170869 0.176019 0.191061 0.216965 0.220516 0.230846 0.254211 0.257043 0.268448 0.272358 0.282381 0.300057 0.306581 0.323319 0.334786 0.338156 0.345166 0.354838 0.361323 0.373685 0.383198 0.386391 0.392276 0.404542 0.408474 0.429167 0.441010 0.451555 0.469851 0.478859 0.506842 0.529454 0.535529 0.553996 0.614252 0.623162 0.657023 0.696718 0.710560 0.724445 0.734053 0.783935 0.807679 0.841294 0.858592 0.876466 0.895851 0.915857 0.928757 0.947299 0.963807 0.993326 1.007053 1.027486 1.040437 1.059692 1.091527 1.128844 1.148809 1.163788 1.165174 1.215881 1.236187 1.297554 1.393440 1.465363 1.682994 1.722404 1.809035 22.280881 22.468693 22.519579 22.567230 22.582166 22.593922 22.663299 22.684674 22.778200 41.514289 41.520334 41.557707 29.116814 29.117607 29.117578 15.959880 15.956115 15.958819 15.958231 15.955989 15.954961 15.953551 15.954733 15.955892 2.278528 2.554646 2.784829 1.562125 1.580423 1.675303 1.749448 1.683373 1.626313 1.710261 1.645273 1.476883 1.221780 1.463728 1.362045 1.410563 1.466023 1.396269 1.273827 1.602291 1.325875 1.449259 1.690574 1.523412 1.964781 1.787943 1.526391 2.442629 1.340316 2.068783 2.234542 1.736735 1.502623 1.603667 1.525047 2.013158 2.036025 1.672308 1.534057 1.222848 1.472402 1.476897 1.740898 1.672874 1.595958 1.495582 1.700905 1.366442 1.791894 1.835486 1.369593 1.621690 1.084631 1.381850 1.259348 1.356065 1.339705 1.385562 1.482391 1.977289 2.059300 1.426460 1.489612 1.948884 2.119665 1.806883 1.953685 2.177913 1.842733 1.897067 1.817212 1.792935 1.623386 2.097543 1.842063 1.941792 1.915972 1.659165 2.051026 2.086328 2.068243 2.735437 2.597908 1.852458 2.959493 2.334721 2.539037 2.718838 2.634715 2.666661 2.818317 3.033843 2.857947 2.638680 2.925220 2.921820 2.910575 2.893354 2.948858 2.792739 2.972090 3.025109 2.708290 2.722242 2.798694 2.942900 2.675040 2.675752 2.750834 2.669351 2.766447 3.139127 2.872252 5.207630 5.065075 5.171139 57.408875 57.406711 57.407528 57.399532 57.387209 57.398726 57.394854 57.395457 57.382737 105.843307 105.846584 105.847119 5.711506836240D+02 PT1600.900S 2018-03-16T06:58:00.000+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 O O O C C C C C C C C C H H H H H H H H H H -0.262648 -0.240848 -0.433786 -0.178123 0.360985 -0.332551 -0.322476 0.136420 -0.293522 -0.410526 -0.272462 -0.197448 0.268034 0.230715 0.213370 0.215825 0.235578 0.236189 0.227434 0.229940 0.229186 0.360713 0.00000 -9.95101 -9.94913 -9.91260 -9.91200 -9.91173 -9.90604 -9.90272 -0.97982 -0.97318 -0.89202 -0.77866 -0.71433 -0.67480 -0.67137 -0.58558 -0.57406 -0.55915 -0.52588 -0.49321 -0.45967 -0.44569 -0.43933 -0.41769 -0.40284 -0.38773 -0.37860 -0.37384 -0.35969 -0.35044 -0.34149 -0.31660 -0.30468 -0.29595 -0.29134 -0.27377 -0.23126 -0.21545 -0.20754 -0.19801 -0.04579 -0.02940 0.02848 0.04459 0.06384 0.08847 0.09412 0.10187 0.11180 0.12961 0.13666 0.14682 0.15228 0.15942 0.16482 0.17087 0.17602 0.19106 0.21696 0.22052 0.23085 0.25421 0.25704 0.26845 0.27236 0.28238 0.30006 0.30658 0.32332 0.33479 0.33816 0.34517 0.35484 0.36132 0.37369 0.38320 0.38639 0.39228 0.40454 0.40847 0.42917 0.44101 0.45156 0.46985 0.47886 0.50684 0.52945 0.53553 0.55400 0.61425 0.62316 0.65702 0.69672 0.71056 0.72444 0.73405 0.78394 0.80768 0.84129 0.85859 0.87647 0.89585 0.91586 0.92876 0.94730 0.96381 0.99333 1.00705 1.02749 1.04044 1.05969 1.09153 1.12884 1.14881 1.16379 1.16517 1.21588 1.23619 1.29755 1.39344 1.46536 1.68299 1.72240 1.80903 22.28088 22.46869 22.51958 22.56723 22.58217 22.59392 22.66330 22.68467 22.77820 41.51429 41.52033 41.55771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79560 -18.76842 -18.76758 -9.99226 -9.97167 -9.95101 -9.94913 -9.91260 -9.91200 -9.91173 -9.90604 -9.90272 -0.97982 -0.97318 -0.89202 -0.77866 -0.71433 -0.67480 -0.67137 -0.58558 -0.57406 -0.55915 -0.52588 -0.49321 -0.45967 -0.44569 -0.43933 -0.41769 -0.40284 -0.38773 -0.37860 -0.37384 -0.35969 -0.35044 -0.34149 -0.31660 -0.30468 -0.29595 -0.29134 -0.27377 -0.23126 -0.21545 -0.20754 -0.19801 -0.04579 -0.02940 0.02848 0.04459 0.06384 0.08847 0.09412 0.10187 0.11180 0.12961 0.13666 0.14682 0.15228 0.15942 0.16482 0.17087 0.17602 0.19106 0.21696 0.22052 0.23085 0.25421 0.25704 0.26845 0.27236 0.28238 0.30006 0.30658 0.32332 0.33479 0.33816 0.34517 0.35484 0.36132 0.37369 0.38320 0.38639 0.39228 0.40454 0.40847 0.42917 0.44101 0.45156 0.46985 0.47886 0.50684 0.52945 0.53553 0.55400 0.61425 0.62316 0.65702 0.69672 0.71056 0.72444 0.73405 0.78394 0.80768 0.84129 0.85859 0.87647 0.89585 0.91586 0.92876 0.94730 0.96381 0.99333 1.00705 1.02749 1.04044 1.05969 1.09153 1.12884 1.14881 1.16379 1.16517 1.21588 1.23619 1.29755 1.39344 1.46536 1.68299 1.72240 1.80903 22.28088 22.46869 22.51958 22.56723 22.58217 22.59392 22.66330 22.68467 22.77820 41.51429 41.52033 41.55771 0.00002 0.58057 -0.00063 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07612 0.02961 0.09422 0.00627 -0.00174 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85931 0.94773 0.92164 1.03425 1.18791 1.17646 0.24803 0.36906 0.41333 1.13250 0.85923 0.95643 0.91166 1.16825 1.11961 1.09380 0.36762 0.33026 0.30711 1.13230 0.85945 0.94766 0.89971 1.15829 0.99192 1.30611 0.37611 0.24270 0.52104 1.17460 0.81385 0.76024 0.61708 0.83626 0.87320 0.76314 0.02481 0.15227 0.10723 1.17433 0.81396 0.75578 0.38284 0.88443 0.91619 0.81269 -0.13521 -0.14333 0.22109 1.17444 0.81420 0.75131 0.59795 0.80528 0.96559 0.81132 0.09666 0.21031 0.07502 1.17442 0.81419 0.74977 0.60711 0.86782 0.81007 0.91296 0.16127 0.11869 0.11341 1.17446 0.81388 0.77336 0.35858 0.95220 0.76098 0.81323 0.00669 0.01320 0.19106 1.17440 0.81400 0.75501 0.54913 0.93203 0.92187 0.75266 0.10278 0.09655 0.22760 1.17432 0.81415 0.74542 0.52788 0.89776 0.92404 0.81359 0.09689 0.11945 0.27256 1.17438 0.81418 0.75110 0.52425 0.90019 0.93445 0.78099 -0.01367 0.14522 0.24334 1.17443 0.81416 0.75773 0.51915 0.93175 0.90784 0.75864 0.12101 -0.01661 0.23437 0.51539 0.23096 0.51459 0.26751 0.51392 0.26391 0.51405 0.27167 0.51348 0.25209 0.51221 0.22569 0.51310 0.26871 0.51567 0.25697 0.51575 0.25711 0.48378 0.15764 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 O O O C C C C C C C C C H H H H H H H H H H -0.290148 -0.246465 -0.435291 -0.122675 0.317241 -0.302084 -0.329724 0.142355 -0.326042 -0.386065 -0.254432 -0.202476 0.253648 0.217900 0.222164 0.214288 0.234428 0.262102 0.218192 0.227355 0.227141 0.358588 0.00000 -3.64913889e-01 -2.63717425e-01 4.99105111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9275 -0.6703 1.2686 1.7085 -53.0195 -64.0225 -75.6089 -8.5890 1.4035 -2.8727 11.1974 0.1945 -11.3919 -8.5890 1.4035 -2.8727 -3.7808 1.9669 9.3993 -28.4836 3.9082 17.1809 0.9200 3.3932 0.2220 -5.5140 -1607.3273 -550.1223 -233.7915 -48.1863 7.8627 -65.2348 -2.2027 32.1231 -9.2228 -350.7565 -361.7454 -152.9918 -9.0827 -9.6057 -0.8363 0 -573.8728291 5.241E-9 8.208E-6 8.3250212,0.1445947,-8.4696159,-6.3857344,1.0434894,-2.1358183 C01 [X(C9H10O3)] -0.3649139 -0.2637174 0.4991051 @ -0.000019621 0.000012911 -0.000014523 -0.000021581 0.000008216 -0.000013227 -0.000006661 -0.000010187 -0.000009088 0.000022984 0.000000598 0.000008085 -0.000018290 -0.000006386 0.000000954 0.000019071 -0.000012357 0.000014293 0.000014166 -0.000008427 0.000006459 0.000002381 0.000013289 -0.000002904 0.000008412 0.000007505 0.000006933 0.000005934 -0.000005694 -0.000004923 -0.000002288 -0.000005201 -0.000000991 0.000001233 -0.000001685 0.000005377 -0.000002392 0.000000844 -0.000000857 -0.000005645 0.000000259 -0.000000433 -0.000000188 -0.000002797 0.000001003 0.000003934 0.000003288 -0.000001638 -0.000000595 0.000008835 -0.000001110 -0.000000920 -0.000002932 0.000001482 -0.000003371 0.000000442 -0.000002013 0.000002488 -0.000000929 0.000002603 -0.000000508 0.000001375 0.000001064 0.000001457 -0.000000967 0.000003455 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271118 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30648.inp" -scrdir="/scratch/" chk=000271118-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 000271118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000023 0.015726 0.006276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.256104e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.5306025649 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376058 0.000000 4.213344 3.269272 0.000000 1.478004 1.490397 2.798487 0.000000 2.457602 2.495082 2.407203 1.519161 0.000000 1.484235 2.345932 5.140985 2.390116 3.494157 0.000000 2.367123 1.478729 4.629722 2.359060 3.238378 1.538339 0.000000 3.760301 3.249540 1.406659 2.537581 1.420671 4.777834 4.310300 0.000000 2.824546 3.444083 3.696729 2.568948 1.412543 3.762828 3.653106 2.432786 0.000000 4.908576 4.511898 2.470213 3.847421 2.467574 5.931715 5.412616 1.414222 2.820122 0.000000 4.229963 4.653638 4.226734 3.868066 2.462983 5.143171 4.900384 2.821055 1.413528 2.448502 0.000000 5.093006 5.085315 3.747282 4.363203 2.844839 6.078167 5.652547 2.443529 2.442956 1.412463 1.413088 0.000000 2.136652 2.070581 2.502812 1.102418 2.187534 3.093463 3.197343 2.735884 3.415286 4.124258 4.606187 4.884762 0.000000 2.130786 2.774841 5.578365 2.938718 4.282666 1.106691 2.199285 5.458414 4.744101 6.718125 6.147337 7.005530 3.307589 0.000000 2.096006 3.318683 6.019447 3.260173 4.089460 1.102484 2.232699 5.465313 3.982636 6.476479 5.276164 6.392838 4.049453 1.813606 0.000000 2.809213 2.141269 4.841203 2.797847 3.158455 2.204119 1.108234 4.240889 3.208470 5.111447 4.286014 5.123671 3.811252 3.110072 2.483561 0.000000 3.331274 2.084365 5.316846 3.284055 4.241359 2.230568 1.100597 5.177336 4.718175 6.289836 5.913327 6.600594 3.948915 2.475005 2.835585 1.814015 0.000000 2.424728 3.584190 4.557813 2.756633 2.153757 3.199113 3.391609 3.415697 1.094241 3.913584 2.186326 3.440888 3.699533 4.231145 3.162923 2.928166 4.465322 0.000000 5.885901 5.288060 2.727046 4.719860 3.460405 6.903698 6.310162 2.183076 3.918181 1.098088 3.444557 2.182124 4.832621 7.630186 7.509694 6.051285 7.114542 5.011482 0.000000 4.856955 5.500820 5.321292 4.746879 3.451413 5.667349 5.515769 3.915827 2.179818 3.441605 1.094836 2.180344 5.549264 6.718667 5.595111 4.778600 6.515498 2.524227 4.350654 0.000000 6.159161 6.142394 4.637537 5.458599 3.940385 7.127703 6.673665 3.434448 3.439365 2.172769 2.181990 1.095559 5.959529 8.077497 7.383363 6.070002 7.598254 4.353779 2.505042 2.517926 0.000000 5.193130 4.170982 0.988900 3.784846 3.250103 6.119992 5.536270 1.987923 4.416715 2.529933 4.696605 3.931708 3.454831 6.552398 6.991374 5.690317 6.172747 5.363644 2.361825 5.777491 4.650005 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22OOOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7459821 0.6820489 0.5548218 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= 4278 NPrTT= 22018 LenC2= 4072 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.22D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.708358257412 -573.750674959753 -0.042316702341 -573.857361582984 -0.106686623231 -573.867442067195 -0.010080484211 -573.872259640772 -0.004817573577 -573.872778084283 -0.000518443511 -573.872800478379 -0.000022394096 -573.872804562269 -0.000004083890 -573.872826671345 -0.000022109076 -573.872826698684 -0.000000027339 -573.872826786099 -0.000000087415 -573.872826808870 -0.000000022771 -573.872826811175 -0.000000002305 -573.872826811277 -0.000000000102 -573.872826811303 -0.000000000026 -573.872826811282 0.000000000020 -573.872826811 16 5.711506880686e+02 -2.734859873299e+03 8.933057558546e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.19D+02 8.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 4.71D+01 1.31D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.95D-01 6.85D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 9.69D-05 9.35D-04. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.55D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.20D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.08D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.689 -0.658 111.176 -4.329 -2.419 61.648 221.138 1.195 231.379 -14.491 -4.005 99.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.200S 2018-03-16T07:01:09.000+01:00 -18.79560 -18.76842 -18.76758 -9.99225 -9.97167 -9.95101 -9.94913 -9.91260 -9.91200 -9.91173 -9.90604 -9.90272 -0.97982 -0.97318 -0.89202 -0.77866 -0.71433 -0.67480 -0.67137 -0.58558 -0.57406 -0.55915 -0.52588 -0.49321 -0.45967 -0.44569 -0.43933 -0.41769 -0.40283 -0.38773 -0.37860 -0.37384 -0.35969 -0.35044 -0.34149 -0.31660 -0.30468 -0.29595 -0.29134 -0.27377 -0.23126 -0.21545 -0.20754 -0.19801 -0.04579 -0.02940 0.02848 0.04459 0.06384 0.08847 0.09412 0.10187 0.11181 0.12962 0.13667 0.14682 0.15229 0.15942 0.16482 0.17087 0.17602 0.19106 0.21696 0.22052 0.23084 0.25421 0.25704 0.26844 0.27235 0.28238 0.30005 0.30658 0.32332 0.33479 0.33816 0.34516 0.35484 0.36132 0.37368 0.38320 0.38639 0.39227 0.40453 0.40847 0.42917 0.44100 0.45156 0.46985 0.47886 0.50683 0.52945 0.53553 0.55399 0.61426 0.62316 0.65702 0.69672 0.71057 0.72444 0.73405 0.78394 0.80768 0.84130 0.85859 0.87647 0.89585 0.91586 0.92876 0.94730 0.96381 0.99333 1.00705 1.02749 1.04044 1.05969 1.09152 1.12884 1.14881 1.16379 1.16517 1.21588 1.23619 1.29755 1.39344 1.46536 1.68299 1.72240 1.80904 22.28088 22.46869 22.51958 22.56723 22.58217 22.59392 22.66330 22.68467 22.77820 41.51429 41.52033 41.55771 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 O O O C C C C C C C C C H H H H H H H H H H -0.290161 -0.246474 -0.435288 -0.122634 0.317195 -0.302101 -0.329738 0.142389 -0.326037 -0.386060 -0.254435 -0.202474 0.253632 0.217911 0.222174 0.214290 0.234429 0.262108 0.218187 0.227354 0.227142 0.358590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.290161 -0.246474 -0.076698 0.130999 0.317195 0.137985 0.118981 0.142389 -0.063930 -0.167874 -0.027081 0.024668 0.00000 -3.68759640e-01 -2.54582061e-01 5.01017564e-01 1.32689190e+02 -6.57994430e-01 1.11176413e+02 -4.32923259e+00 -2.41935050e+00 6.16484695e+01 -8.7398 -0.8340 -0.0008 -0.0006 -0.0006 13.8756 28.6150 58.1043 107.0616 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 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 27.8839 57.9413 107.0572 175.8296 214.2230 260.2822 280.6949 347.2404 354.3077 458.8339 472.4819 519.8185 552.1421 602.6050 615.6099 685.8066 722.1281 756.8335 790.6527 820.9456 830.6379 849.5173 864.7532 893.1547 937.5833 947.1553 975.1172 981.7554 1028.0967 1037.3934 1077.1717 1110.1590 1147.8533 1157.5448 1169.3503 1193.8229 1195.8492 1243.6690 1253.8599 1286.4462 1318.6399 1326.3486 1340.2374 1396.7785 1439.7558 1469.6848 1475.2701 1489.4290 1606.1708 1613.9019 2986.0578 2998.5243 3061.4314 3086.4832 3105.6786 3113.0152 3137.4467 3154.6311 3171.1290 3584.8328 3.4597 4.5575 4.2684 4.8938 4.7367 2.4524 6.7040 1.7613 1.8459 3.9194 3.9291 5.8682 4.5053 4.8537 2.6387 7.5248 3.4764 1.4140 4.9167 3.0983 4.3149 1.8078 2.4859 5.4040 2.3974 1.4493 2.9365 1.3263 5.6265 2.0999 2.2564 1.7118 1.2363 1.1366 1.0757 1.8498 1.2647 2.6239 1.3424 1.4449 1.2691 1.2402 1.3710 5.9058 2.4174 1.0900 1.0981 2.6512 6.6403 6.8567 1.0677 1.0614 1.0879 1.1023 1.1013 1.0883 1.0883 1.0935 1.0989 1.0661 0.0016 0.0090 0.0288 0.0891 0.1281 0.0979 0.3112 0.1251 0.1365 0.4862 0.5168 0.9342 0.8092 1.0385 0.5892 2.0852 1.0681 0.4772 1.8109 1.2303 1.7541 0.7687 1.0952 2.5399 1.2417 0.7660 1.6451 0.7532 3.5039 1.3315 1.5425 1.2430 0.9597 0.8973 0.8666 1.5533 1.0656 2.3912 1.2434 1.4089 1.3001 1.2854 1.4510 6.7887 2.9524 1.3872 1.4081 3.4653 10.0931 10.5226 5.6094 5.6225 6.0072 6.1869 6.2586 6.2140 6.3116 6.4118 6.5106 8.0721 8.7505 3.0459 3.6724 2.3003 2.7827 4.6935 7.9837 66.8266 68.7079 6.8441 8.8553 15.2498 3.6010 15.3572 2.9205 6.0645 25.5201 90.6339 20.2588 27.2255 47.5645 4.4763 9.0261 16.5599 21.6040 0.6588 9.8563 0.6412 174.1748 5.0515 83.6015 13.9758 72.2042 1.9071 7.5399 34.7284 6.8534 33.2169 15.2895 73.1368 2.0839 3.5009 20.4389 13.0693 38.8100 5.8408 2.5097 20.3891 27.1062 22.8761 44.3773 82.6853 19.1303 25.1965 33.5087 13.6332 8.7323 17.0930 16.6671 32.3473 8 8 8 6 6 6 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