Gaussian 09 GINC-KIMIK2064 CBGUSER 000274448 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14753.inp" -scrdir="/scratch/" chk=000274448.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 000274448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 12 13 11 12 13 7 9 10 14 8 9 11 15 8 12 16 13 17 18 19 11 20 21 1.4176 1.4197 1.1968 1.1915 1.1905 1.5611 1.5594 1.5488 1.0978 1.5526 1.5519 1.5523 1.098 1.562 1.5178 1.1093 1.5207 1.1109 1.0993 1.0992 1.5304 1.105 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 12 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 18 5 5 5 11 11 20 2 2 6 1 1 3 1 1 4 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 9 10 14 10 14 14 9 11 15 11 15 15 8 12 16 12 16 16 7 13 17 13 17 17 6 18 19 18 19 19 11 20 21 20 21 21 6 10 10 3 7 7 4 8 8 112.0355 101.777 106.9118 114.0231 101.4081 116.3434 114.7803 102.4845 104.9599 115.0493 100.2051 117.3247 114.8311 103.4552 112.6522 111.9841 105.1127 113.4467 109.9027 103.5225 112.202 112.1615 105.0553 113.7067 109.889 94.7012 114.1825 113.8548 113.9384 113.8376 106.3685 102.5444 112.0873 114.0708 111.049 111.9649 105.309 126.6958 127.5602 105.744 118.6896 108.9655 132.3444 118.5856 108.8135 132.5999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 12 12 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 9 9 15 15 5 5 5 12 12 12 16 16 16 5 5 8 8 16 16 6 6 7 7 17 17 5 5 20 20 21 21 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 3 7 4 8 8 12 16 8 12 16 8 12 16 6 18 19 6 18 19 6 18 19 11 20 21 11 20 21 11 20 21 7 13 17 7 13 17 7 13 17 5 18 19 5 18 19 5 18 19 2 10 2 10 2 10 6 13 17 6 13 17 6 13 17 1 3 1 3 1 3 1 4 1 4 1 4 2 6 2 6 2 6 -178.8195 1.4072 179.0332 -1.2834 -34.8145 78.1607 -157.348 71.1222 -175.9027 -51.4113 -160.9151 -47.94 76.5513 54.2194 -64.6762 172.8885 -55.9754 -174.8711 62.6937 178.7809 59.8852 -62.55 -70.1179 170.7132 51.1524 36.0814 -83.0875 157.3517 162.3631 43.1943 -76.3666 33.9609 -78.7887 156.9486 -70.3386 176.9118 52.649 162.4553 49.7058 -74.557 -54.098 64.9944 -172.781 53.8711 172.9635 -64.8119 178.8517 -62.056 60.1687 -107.769 72.3391 146.2417 -33.6502 19.5704 -160.3215 0.6771 118.5266 -121.2833 -117.6696 0.1799 120.3701 122.2324 -119.9181 0.2721 -112.8858 67.3833 -0.9312 179.3378 121.4876 -58.2434 112.4229 -67.9549 0.6264 -179.7513 -122.0617 57.5605 178.6339 -1.4755 -61.4728 118.4178 55.9309 -124.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4264 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.61D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00555 0.00729 0.00999 0.01474 0.01693 0.02469 0.02924 0.02999 0.03677 0.03982 0.04202 0.04551 0.04708 0.04820 0.05067 0.05258 0.05399 0.05590 0.05686 0.06723 0.06748 0.07702 0.07930 0.08117 0.09005 0.09443 0.10740 0.11986 0.16839 0.20060 0.22124 0.22227 0.23589 0.23881 0.24302 0.25008 0.25150 0.26564 0.27625 0.27923 0.29294 0.29646 0.31555 0.32575 0.32746 0.33153 0.33588 0.33767 0.33902 0.33938 0.34419 0.39556 0.41536 0.83566 1.06786 1.09559 RFO step: Lambda=-1.49039719D-06. 1 2 3 0.00163952 0.00000413 0.00000000 0.00000574 0.00000435 0.00000435 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 A40 A41 A42 A43 A44 A45 A46 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.73658 2.73631 2.36024 2.32773 2.32635 2.96984 2.94970 2.93697 2.07737 2.97906 2.94292 2.92024 2.07458 2.94793 2.88421 2.08347 2.89135 2.08372 2.08501 2.08417 2.92391 2.09119 2.08586 1.92354 1.77780 1.86693 1.97944 1.76711 2.03779 2.00742 1.77302 1.81426 1.99147 1.76210 2.08620 1.99926 1.80764 1.96324 1.94267 1.84085 2.00645 1.90094 1.80983 1.94623 1.94989 1.84075 2.01398 1.89999 1.66088 1.99183 1.96432 1.98362 1.96762 1.89032 1.78290 1.94212 2.01080 1.90972 1.94318 1.87367 2.21658 2.21706 1.84948 2.11384 1.91091 2.25820 2.11481 1.90817 2.26016 3.13282 -0.02999 -3.13626 0.01528 -0.59495 1.38402 -2.76027 1.25179 -3.05243 -0.91353 -2.79959 -0.82062 1.31827 0.94757 -1.12596 2.99375 -0.97632 -3.04985 1.06987 3.11349 1.03996 -1.12351 -1.19998 3.04697 0.90919 0.65437 -1.38186 2.76354 2.86786 0.83162 -1.30616 0.60218 -1.37043 2.78213 -1.22225 3.08833 0.95770 2.87127 0.89867 -1.23196 -0.94679 1.13332 -2.99028 0.91862 2.99872 -1.12488 3.12803 -1.07505 1.08454 -1.84086 1.28854 2.60964 -0.54414 0.34383 -2.80996 -0.00374 2.04394 -2.14179 -2.06955 -0.02187 2.07559 2.11937 -2.11613 -0.01867 -1.92664 1.19145 0.03187 -3.13323 2.19433 -0.97077 1.95813 -1.17244 0.00498 -3.12559 -2.16590 0.98672 3.06264 -0.06675 -1.16105 1.99274 0.90723 -2.22216 0.00015 0.00004 0.00005 0.00023 0.00025 -0.00007 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00025 0.00004 0.00003 0.00019 -0.00005 0.00018 -0.00009 0.00012 0.00006 0.00015 0.00001 0.00016 0.00000 -0.00008 0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00006 -0.00006 -0.00003 0.00000 -0.00004 0.00007 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00006 0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00005 -0.00008 0.00007 -0.00002 -0.00004 0.00009 0.00001 -0.00009 -0.00011 0.00004 -0.00008 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00007 0.00005 -0.00002 0.00001 -0.00001 -0.00011 0.00006 -0.00007 0.00011 -0.00008 0.00010 -0.00006 0.00003 -0.00005 0.00005 -0.00004 0.00005 -0.00001 0.00005 -0.00001 0.00005 -0.00003 0.00003 -0.00003 0.00020 0.00020 0.00038 0.00033 -0.00053 0.00017 -0.00017 0.00002 -0.00069 0.00011 0.00055 0.00005 0.00012 0.00039 -0.00002 0.00030 -0.00004 0.00013 0.00005 0.00041 -0.00008 0.00024 -0.00029 -0.00025 0.00009 0.00001 0.00025 0.00000 -0.00009 0.00004 0.00067 0.00037 -0.00050 0.00017 -0.00069 0.00014 0.00013 0.00043 -0.00010 -0.00026 -0.00033 0.00000 0.00062 0.00033 -0.00010 -0.00023 -0.00058 0.00001 -0.00006 -0.00007 -0.00018 -0.00004 0.00029 0.00000 0.00054 -0.00016 0.00005 -0.00047 0.00005 -0.00006 0.00005 -0.00004 0.00015 0.00029 -0.00042 0.00004 0.00025 -0.00033 0.00059 0.00166 -0.00114 -0.00106 -0.00033 -0.00032 -0.00034 -0.00012 -0.00011 -0.00013 -0.00016 -0.00016 -0.00017 0.00009 0.00031 0.00003 -0.00001 0.00021 -0.00007 -0.00008 0.00014 -0.00015 -0.00082 -0.00112 -0.00149 -0.00098 -0.00127 -0.00165 -0.00085 -0.00114 -0.00152 -0.00029 -0.00044 -0.00037 0.00005 -0.00010 -0.00004 0.00019 0.00004 0.00011 0.00003 -0.00009 0.00012 0.00061 0.00049 0.00070 -0.00061 -0.00074 -0.00052 0.00038 -0.00123 0.00032 -0.00130 0.00091 -0.00071 0.00040 0.00105 0.00011 0.00024 0.00089 -0.00005 0.00088 0.00153 0.00059 -0.00172 -0.00052 -0.00155 -0.00036 -0.00212 -0.00092 0.00029 0.00037 0.00005 0.00014 0.00072 0.00081 -0.00020 0.00142 0.00044 0.00206 0.00024 0.00186 0.00021 -0.00037 -0.00063 -0.00070 -0.00060 0.00073 -0.00027 0.00039 0.00001 0.00130 -0.00038 0.00005 0.00003 -0.00008 -0.00002 -0.00008 0.00013 -0.00014 0.00014 0.00012 -0.00032 0.00021 0.00003 0.00086 -0.00029 0.00005 0.00007 0.00005 0.00023 -0.00014 0.00011 -0.00055 -0.00047 0.00039 -0.00045 0.00094 -0.00024 -0.00059 -0.00077 0.00023 -0.00037 0.00165 0.00008 -0.00023 -0.00080 0.00026 -0.00032 0.00100 0.00019 0.00016 0.00016 0.00021 0.00008 -0.00067 0.00053 -0.00077 -0.00006 0.00008 0.00090 -0.00061 0.00027 0.00018 -0.00046 0.00006 -0.00065 0.00084 0.00015 -0.00062 0.00042 -0.00959 0.00143 -0.00393 0.00036 -0.00174 -0.00187 -0.00071 -0.00178 -0.00191 -0.00075 -0.00186 -0.00199 -0.00083 0.00091 0.00050 0.00115 0.00092 0.00052 0.00116 0.00092 0.00051 0.00116 -0.00078 -0.00083 0.00066 -0.00107 -0.00111 0.00037 -0.00082 -0.00087 0.00061 -0.00172 -0.00197 -0.00253 -0.00201 -0.00227 -0.00282 -0.00251 -0.00276 -0.00331 0.00052 0.00088 0.00022 0.00007 0.00044 -0.00023 0.00135 0.00171 0.00104 -0.00007 -0.00046 -0.00016 -0.00055 -0.00048 -0.00086 0.00209 0.00199 0.00323 0.00277 0.00266 0.00391 0.00076 0.00065 0.00190 -0.00214 0.01006 -0.00258 0.00962 -0.00195 0.01025 -0.00179 0.00296 -0.00192 0.00283 -0.00226 0.00250 0.00055 0.00094 -0.00002 0.00036 -0.00017 0.00022 0.00019 -0.00017 -0.00043 -0.00032 -0.00027 0.00020 -0.00010 0.00022 0.00003 0.00060 -0.00027 0.00059 0.00009 0.00004 0.00037 -0.00010 0.00042 -0.00018 0.00027 0.00017 0.00009 0.00014 0.00027 0.00058 -0.00055 0.00015 0.00009 0.00030 0.00023 -0.00023 0.00015 0.00012 -0.00009 -0.00011 -0.00029 0.00025 -0.00011 -0.00047 -0.00034 0.00013 -0.00063 0.00132 0.00008 0.00040 -0.00047 0.00016 -0.00055 0.00042 0.00020 0.00010 0.00008 0.00003 0.00004 -0.00037 0.00053 -0.00023 -0.00022 0.00014 0.00043 -0.00057 0.00022 0.00025 -0.00049 0.00018 -0.00038 0.00039 0.00021 -0.00037 0.00010 -0.00900 0.00309 -0.00507 -0.00070 -0.00207 -0.00219 -0.00105 -0.00190 -0.00202 -0.00088 -0.00203 -0.00214 -0.00101 0.00100 0.00081 0.00117 0.00091 0.00073 0.00109 0.00084 0.00065 0.00101 -0.00160 -0.00195 -0.00084 -0.00204 -0.00239 -0.00128 -0.00167 -0.00201 -0.00090 -0.00201 -0.00241 -0.00290 -0.00197 -0.00237 -0.00286 -0.00231 -0.00271 -0.00320 0.00055 0.00079 0.00034 0.00069 0.00092 0.00047 0.00074 0.00097 0.00053 0.00031 -0.00169 0.00015 -0.00186 0.00044 -0.00157 0.00249 0.00304 0.00335 0.00301 0.00356 0.00386 0.00164 0.00218 0.00249 -0.00386 0.00954 -0.00413 0.00927 -0.00407 0.00933 -0.00151 0.00333 -0.00187 0.00297 -0.00154 0.00330 0.00035 0.00236 0.00042 0.00242 0.00007 0.00207 2.73677 2.73614 2.35981 2.32741 2.32608 2.97005 2.94961 2.93719 2.07740 2.97966 2.94265 2.92084 2.07467 2.94796 2.88458 2.08337 2.89177 2.08355 2.08528 2.08433 2.92400 2.09132 2.08613 1.92412 1.77725 1.86708 1.97953 1.76741 2.03802 2.00719 1.77317 1.81438 1.99137 1.76199 2.08591 1.99951 1.80753 1.96277 1.94233 1.84098 2.00582 1.90227 1.80991 1.94662 1.94942 1.84091 2.01343 1.90041 1.66108 1.99193 1.96440 1.98365 1.96766 1.88995 1.78343 1.94189 2.01058 1.90986 1.94361 1.87310 2.21680 2.21731 1.84898 2.11402 1.91053 2.25859 2.11502 1.90780 2.26026 3.12382 -0.02690 -3.14132 0.01458 -0.59702 1.38183 -2.76132 1.24989 -3.05444 -0.91442 -2.80162 -0.82276 1.31727 0.94857 -1.12515 2.99493 -0.97540 -3.04912 1.07095 3.11433 1.04061 -1.12250 -1.20158 3.04502 0.90835 0.65233 -1.38425 2.76226 2.86619 0.82960 -1.30707 0.60017 -1.37284 2.77923 -1.22422 3.08596 0.95484 2.86896 0.89595 -1.23516 -0.94623 1.13411 -2.98994 0.91930 2.99964 -1.12440 3.12877 -1.07408 1.08506 -1.84055 1.28685 2.60979 -0.54600 0.34427 -2.81153 -0.00125 2.04698 -2.13844 -2.06654 -0.01831 2.07945 2.12101 -2.11395 -0.01618 -1.93049 1.20099 0.02774 -3.12396 2.19026 -0.96144 1.95662 -1.16910 0.00311 -3.12261 -2.16744 0.99002 3.06299 -0.06439 -1.16064 1.99516 0.90730 -2.22009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000062 0.008621 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.687934e-06 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 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 12 13 11 12 13 7 9 10 14 8 9 11 15 8 12 16 13 17 18 19 11 20 21 1.4481 1.448 1.249 1.2318 1.2311 1.5716 1.5609 1.5542 1.0993 1.5764 1.5573 1.5453 1.0978 1.56 1.5263 1.1025 1.53 1.1027 1.1033 1.1029 1.5473 1.1066 1.1038 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 A44 A45 A46 12 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 18 5 5 5 11 11 20 2 2 6 1 1 3 1 1 4 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 12 12 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 9 9 15 15 5 5 5 12 12 12 16 16 16 5 5 8 8 16 16 6 6 7 7 17 17 5 5 20 20 21 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 3 7 4 8 8 12 16 8 12 16 8 12 16 6 18 19 6 18 19 6 18 19 11 20 21 11 20 21 11 20 21 7 13 17 7 13 17 7 13 17 5 18 19 5 18 19 5 18 19 2 10 2 10 2 10 6 13 17 6 13 17 6 13 17 1 3 1 3 1 3 1 4 1 4 1 4 2 6 2 6 2 179.4974 -1.7184 -179.6943 0.8754 -34.0882 79.2985 -158.152 71.7222 -174.8911 -52.3416 -160.4046 -47.0179 75.5315 54.2918 -64.5128 171.5294 -55.9388 -174.7434 61.2988 178.3899 59.5853 -64.3725 -68.7536 174.5784 52.0926 37.4929 -79.175 158.3391 164.3161 47.6482 -74.8376 34.5023 -78.5197 159.4043 -70.0298 176.9482 54.8722 164.5118 51.4899 -70.5861 -54.2468 64.9342 -171.3305 52.6329 171.8139 -64.4508 179.2231 -61.5959 62.1394 -105.4733 73.8279 149.5216 -31.1772 19.7001 -160.9987 -0.2144 117.1091 -122.7154 -118.5764 -1.2528 118.9226 121.4311 -121.2454 -1.0699 -110.3881 68.265 1.8261 -179.5207 125.7256 -55.6212 112.1927 -67.1756 0.2854 -179.0828 -124.0968 56.5349 175.4765 -3.8245 -66.5235 114.1755 51.9805 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 172.09389999999996 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.667045 0.000000 2.247463 6.411092 0.000000 2.247288 5.278535 4.467709 0.000000 3.468520 3.576930 3.226672 4.549232 0.000000 3.453456 2.462171 4.531938 3.221060 2.288411 0.000000 2.389975 3.978645 2.481900 3.626563 1.561138 2.446356 0.000000 2.391763 3.341999 3.625691 2.486053 2.451921 1.552598 1.562031 0.000000 3.396861 3.486356 3.900369 3.909359 1.559390 1.551914 2.421279 2.420899 0.000000 4.692756 2.450998 4.613488 5.325343 1.548816 2.457875 2.498544 2.947590 2.405404 0.000000 4.654789 1.196765 5.270584 4.602414 2.402214 1.552337 2.898064 2.462649 2.381562 1.530409 0.000000 1.417614 5.390326 1.191512 3.452972 2.562440 3.444762 1.517817 2.445398 3.079971 3.878031 4.280509 0.000000 1.419729 4.698071 3.454967 1.190491 3.460468 2.550942 2.446705 1.520669 3.084397 4.330677 3.852113 2.352755 0.000000 3.924037 4.532284 3.044493 5.359330 1.097784 3.335818 2.244475 3.437493 2.270708 2.242601 3.397774 2.794160 4.247806 0.000000 3.935653 2.748997 5.363133 3.065107 3.341721 1.097996 3.443007 2.249384 2.275612 3.438813 2.246530 4.252874 2.807011 4.344757 0.000000 3.146081 4.198278 2.859389 4.370190 2.228097 3.248630 1.109343 2.247120 3.398916 2.691221 3.276692 2.163517 3.230403 2.730631 4.254354 0.000000 3.152832 3.208876 4.377261 2.861963 3.251077 2.223908 2.251498 1.110862 3.397924 3.326579 2.657731 3.235709 2.166983 4.252789 2.727552 2.450064 0.000000 2.873657 4.484048 3.526359 3.540858 2.246050 2.236397 2.729741 2.732314 1.099336 3.421676 3.399596 2.811125 2.819341 2.686614 2.702311 3.819767 3.823085 0.000000 4.442721 3.610691 4.809145 4.814643 2.241942 2.235053 3.433592 3.430745 1.099186 2.693070 2.682490 4.107203 4.108759 2.696671 2.690256 4.325170 4.320063 1.760062 0.000000 5.599360 2.843888 5.346777 6.246875 2.215135 3.205882 3.485194 3.969377 2.858941 1.104970 2.185830 4.740350 5.286880 2.536067 4.056489 3.694759 4.392083 3.886545 2.718794 0.000000 5.081466 2.828119 4.800858 5.817385 2.237221 3.252616 2.715163 3.335155 3.392358 1.101895 2.194959 4.144045 4.780136 2.752535 4.242165 2.435525 3.435835 4.332844 3.783933 1.754441 0.000000 1.4308130 0.7342642 0.5539098 -10.06014 -10.01643 -9.96812 -9.96420 -9.95445 -9.94847 -9.93567 -9.93413 -1.07563 -1.03447 -1.01597 -0.98285 -0.85480 -0.74482 -0.71661 -0.67258 -0.63440 -0.58895 -0.56920 -0.52769 -0.50989 -0.50765 -0.46225 -0.44892 -0.43668 -0.43015 -0.41985 -0.41116 -0.40601 -0.40193 -0.37441 -0.36874 -0.36134 -0.35804 -0.35146 -0.34279 -0.33272 -0.32335 -0.30362 -0.28085 -0.25066 -0.22481 -0.09146 -0.08346 -0.06299 0.04696 0.06139 0.06392 0.07144 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13245 0.85914 0.96302 0.87708 1.19625 1.01894 1.20292 0.35313 0.13155 0.45409 1.13246 0.85917 0.97967 0.82332 1.11778 1.28220 1.00584 0.23940 0.35539 0.31704 1.13248 0.85915 0.98203 0.82346 1.20985 1.17171 1.02207 0.31368 0.26997 0.33562 1.13248 0.85914 0.98246 0.82356 1.27371 1.11443 1.01494 0.38730 0.20111 0.32636 1.17436 0.81410 0.72499 0.59662 0.84483 0.92185 0.83862 0.03463 0.20275 0.02195 1.17432 0.81401 0.72606 0.62934 0.85523 0.92690 0.84508 0.02060 0.24263 0.06302 1.17428 0.81406 0.72298 0.61091 0.85863 0.86751 0.92018 0.05069 0.04262 0.20206 1.17428 0.81407 0.72230 0.61841 0.86358 0.86699 0.91575 0.09830 0.03398 0.17973 1.17428 0.81419 0.72019 0.66085 0.93642 0.83697 0.89270 0.32794 0.07338 0.10078 1.17423 0.81414 0.72472 0.65182 0.88105 0.88366 0.92901 0.11755 0.13427 0.23754 1.17463 0.81373 0.79439 0.34173 0.85228 0.90951 0.70578 0.07930 0.07836 0.13995 1.17457 0.81382 0.80557 0.25424 0.91226 0.81435 0.74571 0.13918 0.05677 0.14799 1.17457 0.81383 0.80589 0.24568 0.86572 0.85291 0.75229 0.15103 0.04328 0.14568 0.51594 0.19533 0.51174 0.17575 0.50820 0.19847 0.50685 0.18530 0.51555 0.21760 0.51373 0.22725 0.50556 0.22138 0.50895 0.24212 3.1045 2.6168 -0.2260 4.0665 -97.7112 -83.0516 -67.6532 6.4896 5.4488 0.2333 -14.9059 -0.2462 15.1521 6.4896 5.4488 0.2333 -12.0293 8.9116 -6.2790 25.7155 13.1849 7.7251 -3.6584 -0.9854 -2.3996 -5.3304 -1777.1534 -828.2579 -239.2325 81.7160 57.1290 -12.0563 9.7519 3.3330 0.6331 -438.6191 -284.2843 -157.8902 -3.5678 7.6689 -1.0083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.731287 0.000000 2.336216 6.460886 0.000000 2.336105 5.268320 4.625939 0.000000 3.488219 3.636230 3.233084 4.574592 0.000000 3.496628 2.504224 4.599150 3.214174 2.301976 0.000000 2.429238 4.001455 2.496523 3.669702 1.571574 2.466416 0.000000 2.429891 3.363997 3.667380 2.500510 2.460458 1.576449 1.559975 0.000000 3.405268 3.561659 3.952669 3.909940 1.560916 1.557328 2.432012 2.428300 0.000000 4.733119 2.506303 4.612893 5.346436 1.554178 2.469320 2.512150 2.968667 2.407965 0.000000 4.682960 1.248988 5.288316 4.580440 2.412876 1.545325 2.892803 2.459220 2.393425 1.547265 0.000000 1.448136 5.433049 1.231784 3.536059 2.575653 3.484581 1.526257 2.456292 3.106976 3.896223 4.291335 0.000000 1.447994 4.727247 3.536403 1.231053 3.467272 2.568081 2.459186 1.530034 3.081071 4.352384 3.852173 2.375419 0.000000 3.922956 4.602379 3.016102 5.386880 1.099297 3.351859 2.247509 3.440549 2.278143 2.251424 3.417548 2.790270 4.245689 0.000000 3.977900 2.774202 5.449852 3.029105 3.363218 1.097820 3.458382 2.259182 2.305605 3.451052 2.236723 4.297658 2.817871 4.373384 0.000000 3.196235 4.207241 2.824283 4.431105 2.223642 3.270226 1.102524 2.258475 3.399889 2.698758 3.270752 2.153149 3.259381 2.712609 4.267977 0.000000 3.186107 3.212242 4.413068 2.832719 3.276984 2.233304 2.263763 1.102659 3.402963 3.375841 2.662004 3.244504 2.155849 4.275154 2.699969 2.498161 0.000000 2.855797 4.554743 3.600640 3.536015 2.249798 2.240835 2.738291 2.729570 1.103341 3.428390 3.408817 2.837792 2.797757 2.694553 2.733584 3.818839 3.810593 0.000000 4.457625 3.682044 4.861116 4.817046 2.230031 2.229190 3.438535 3.437506 1.102894 2.664574 2.681765 4.137894 4.113365 2.698185 2.722682 4.313619 4.321664 1.788355 0.000000 5.612945 2.892920 5.346713 6.225928 2.210919 3.169143 3.498304 3.968001 2.814695 1.106607 2.181086 4.754334 5.276735 2.555557 4.018664 3.718419 4.425037 3.850954 2.626342 0.000000 5.157225 2.843222 4.804039 5.872596 2.257257 3.279064 2.752694 3.379548 3.406780 1.103789 2.203436 4.182157 4.832959 2.768640 4.260154 2.473631 3.519461 4.354206 3.760313 1.780888 0.000000 1.3740555 0.7301961 0.5458063 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4257 LenP2D= 15493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.544420300133 -647.619918611801 -0.075498311668 -647.729821187471 -0.109902575669 -647.035658966582 0.694162220889 -647.791233402019 -0.755574435437 -647.842909151103 -0.051675749084 -647.851407883722 -0.008498732619 -647.852187128466 -0.000779244744 -647.852218798769 -0.000031670303 -647.852526991027 -0.000308192257 -647.852525876014 0.000001115012 -647.852527566615 -0.000001690600 -647.852527607145 -0.000000040530 -647.852527627383 -0.000000020238 -647.852527629530 -0.000000002147 -647.852527629659 -0.000000000128 -647.852527629680 -0.000000000021 -647.852527629666 0.000000000014 -647.852527630 18 6.457011816412e+02 -3.145869280858e+03 1.036771428019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22138562e+00 1.02951833e+00 -8.89035622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012770701 -0.002593400 0.005834866 0.067178801 -0.040557765 -0.026667581 -0.033797885 0.063961535 0.004019829 -0.007906631 -0.071478401 0.012397254 0.001362133 0.003721266 0.003190071 0.005707202 -0.002600909 0.009549876 0.004812075 0.002264482 -0.006205880 0.003098295 0.000183319 -0.010019476 -0.003406952 0.001302527 -0.000359676 -0.001157779 0.012146922 -0.000904452 -0.060570706 0.028987602 0.025143515 0.029173451 -0.042956122 -0.008112564 0.011001323 0.050165004 -0.013364058 -0.000943411 0.001083134 -0.000441346 0.001213060 -0.001235037 -0.002468122 -0.001421484 0.000338019 0.004477158 -0.002149171 -0.000148178 0.004994519 -0.004131493 -0.000652892 -0.000156834 0.004263302 0.000868916 -0.000717460 0.000558593 -0.001656194 0.002757658 -0.000112024 -0.001143828 -0.002947297 0.071478401 0.021449292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.865245606525 -647.865313593778 -0.000067987253 -647.865311422191 0.000002171587 -647.865314451140 -0.000003028949 -647.865314772181 -0.000000321041 -647.865314805128 -0.000000032947 -647.865314809838 -0.000000004710 -647.865314810040 -0.000000000202 -647.865314810073 -0.000000000032 -647.865314810086 -0.000000000013 -647.865314810 10 6.449885472594e+02 -3.128461713683e+03 1.028511476356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847551 -18.804861 -18.804774 -18.788696 -10.067887 -10.067244 -10.019939 -9.972725 -9.968309 -9.958676 -9.955116 -9.939959 -9.939286 -1.057174 -1.013530 -0.985168 -0.972490 -0.853659 -0.745596 -0.717405 -0.672182 -0.634250 -0.586426 -0.568573 -0.528270 -0.509871 -0.506585 -0.461363 -0.448944 -0.436351 -0.427147 -0.414687 -0.406858 -0.402592 -0.399206 -0.373457 -0.368788 -0.362556 -0.354355 -0.353289 -0.339984 -0.336956 -0.321517 -0.304704 -0.278803 -0.254889 -0.226074 -0.105814 -0.095136 -0.076029 0.031124 0.058468 0.061656 0.067205 0.074546 0.082251 0.089469 0.102270 0.107001 0.118989 0.127254 0.138584 0.143351 0.156722 0.171237 0.176767 0.187053 0.196933 0.214043 0.218376 0.231160 0.247660 0.258092 0.263928 0.276338 0.290341 0.304115 0.317012 0.330358 0.342392 0.354567 0.367606 0.374677 0.384275 0.389446 0.396702 0.401219 0.412080 0.429849 0.447114 0.447926 0.455662 0.469262 0.478192 0.490021 0.502566 0.522905 0.555244 0.609977 0.625758 0.646707 0.687928 0.717732 0.721433 0.746418 0.752946 0.780090 0.792785 0.818863 0.830042 0.850526 0.862223 0.876840 0.895967 0.916737 0.970803 1.006608 1.012653 1.036166 1.063354 1.108638 1.123441 1.148709 1.162978 1.209999 1.243778 1.324193 1.377335 1.427284 1.632833 1.659375 1.672279 1.700066 22.317081 22.419075 22.453142 22.523367 22.564392 22.586599 22.613216 22.618747 22.637684 41.464538 41.497874 41.502386 41.523799 29.114587 29.116389 29.116343 29.116556 15.955883 15.955808 15.955722 15.956120 15.955828 15.958525 15.956298 15.956631 15.955297 2.465951 2.701725 2.660030 2.836835 1.376439 1.550631 1.555635 1.521655 1.971548 1.660151 1.548061 1.333988 1.278777 1.138041 1.472285 1.639200 2.222033 1.621625 1.539270 2.009556 1.664972 2.058679 1.574267 1.749812 1.405721 1.732604 1.580744 1.558657 1.709506 1.676700 2.471645 2.317437 2.533461 2.286645 2.209007 2.153098 2.273075 2.296028 1.498723 1.485323 1.415927 1.606593 1.512706 1.477327 1.439408 1.227603 1.649773 1.583400 1.677054 1.381870 1.493867 1.506585 2.152657 1.727947 1.643727 1.804418 1.757595 1.548802 1.680573 1.429810 1.446027 2.673058 1.690018 1.588523 1.802512 1.840550 1.770578 1.631093 1.630369 2.436001 1.998071 2.241402 2.287340 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85908 0.96664 0.89240 1.18497 1.00244 1.19585 0.35527 0.15539 0.45077 1.13256 0.85910 0.98269 0.85041 1.08640 1.27554 1.00135 0.26340 0.37599 0.32853 1.13257 0.85907 0.98541 0.84657 1.21738 1.12531 1.02442 0.33917 0.26848 0.35112 1.13257 0.85907 0.98579 0.84696 1.27519 1.07467 1.01660 0.40590 0.20847 0.34044 1.17438 0.81410 0.72545 0.60130 0.84098 0.92059 0.83548 0.03817 0.20250 0.02362 1.17435 0.81401 0.72738 0.63363 0.84568 0.93053 0.83949 0.02169 0.23559 0.06173 1.17429 0.81407 0.72429 0.60840 0.85141 0.86862 0.92212 0.04014 0.04814 0.20010 1.17430 0.81407 0.72363 0.62093 0.85343 0.86907 0.91348 0.09521 0.04052 0.18155 1.17429 0.81419 0.72054 0.66305 0.93537 0.83387 0.89007 0.32776 0.07419 0.09704 1.17426 0.81415 0.72470 0.65629 0.87575 0.87469 0.93077 0.10994 0.12821 0.25052 1.17472 0.81375 0.79450 0.36408 0.82988 0.89949 0.69664 0.07765 0.07781 0.14313 1.17468 0.81382 0.80629 0.28711 0.89426 0.80159 0.72704 0.13559 0.04973 0.15522 1.17468 0.81383 0.80655 0.27795 0.84360 0.84155 0.73717 0.14935 0.03371 0.15271 0.51478 0.19587 0.51072 0.17511 0.51031 0.19365 0.50919 0.17559 0.51344 0.21792 0.51236 0.23156 0.50464 0.22474 0.50790 0.23962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.195342 -0.155972 -0.149502 -0.145659 -0.176577 -0.284067 -0.251573 -0.286198 -0.530368 -0.539272 0.128358 0.154668 0.168901 0.289351 0.314166 0.296045 0.315228 0.268643 0.256075 0.270616 0.252479 0.00000 1.12843979e+00 1.05285190e+00 -7.68688711e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8682 2.6761 -0.0195 3.9228 -98.1633 -83.7822 -68.3186 7.0050 6.0011 0.4713 -14.7419 -0.3608 15.1027 7.0050 6.0011 0.4713 -14.9541 9.0528 -5.0951 26.4544 12.9337 10.7099 -4.0075 -0.5599 -1.6531 -6.6334 -1792.9009 -862.8975 -246.3578 91.4330 66.3432 -5.2156 15.0582 7.0449 3.5263 -447.2538 -290.1667 -163.6794 -2.0234 8.4206 2.0550 0 -647.8653148 4.938E-9 1.357E-4 -10.9602742,-0.2682376,11.2285117,5.2080443,4.4616583,0.3503989 C01 [X(C9H8O4)] 1.1284398 1.0528519 -0.0076869 @ -0.000060660 -0.000107581 -0.000028429 0.000005215 -0.000037302 -0.000079194 -0.000147155 0.000186682 -0.000198214 0.000052669 -0.000244922 0.000147298 0.000017524 0.000083640 0.000050570 -0.000220858 -0.000027070 0.000046203 0.000100076 0.000006595 -0.000186360 0.000128913 -0.000037904 0.000009124 -0.000033000 -0.000049831 -0.000224573 -0.000181893 0.000051005 0.000048620 0.000399081 -0.000032432 0.000133387 0.000100509 0.000041938 0.000565977 -0.000267086 0.000119807 -0.000264017 0.000023901 0.000042750 -0.000030108 0.000030530 -0.000044991 -0.000002352 0.000077522 -0.000061798 0.000038262 -0.000019832 0.000051760 0.000069785 -0.000107132 -0.000044601 0.000046314 0.000063978 0.000028356 0.000022540 0.000022489 0.000012927 -0.000017618 0.000015208 0.000062971 -0.000147214 172.09389999999996 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000274448 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26644.inp" -scrdir="/scratch/" chk=000274448-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 000274448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000582 0.000148 0.008831 0.002869 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.693247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.0963789045 146 344 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.731287 0.000000 2.336216 6.460886 0.000000 2.336104 5.268319 4.625939 0.000000 3.488219 3.636230 3.233084 4.574592 0.000000 3.496628 2.504224 4.599150 3.214172 2.301977 0.000000 2.429238 4.001455 2.496523 3.669702 1.571575 2.466416 0.000000 2.429891 3.363997 3.667380 2.500510 2.460458 1.576449 1.559976 0.000000 3.405267 3.561659 3.952668 3.909939 1.560916 1.557328 2.432012 2.428301 0.000000 4.733119 2.506303 4.612893 5.346435 1.554178 2.469320 2.512150 2.968667 2.407965 0.000000 4.682960 1.248987 5.288317 4.580440 2.412876 1.545326 2.892804 2.459220 2.393426 1.547265 0.000000 1.448136 5.433048 1.231784 3.536059 2.575653 3.484580 1.526257 2.456292 3.106975 3.896223 4.291335 0.000000 1.447994 4.727247 3.536403 1.231053 3.467272 2.568080 2.459186 1.530034 3.081071 4.352384 3.852173 2.375419 0.000000 3.922956 4.602378 3.016102 5.386880 1.099296 3.351859 2.247509 3.440548 2.278142 2.251423 3.417548 2.790270 4.245689 0.000000 3.977900 2.774202 5.449852 3.029104 3.363219 1.097820 3.458383 2.259183 2.305605 3.451052 2.236724 4.297658 2.817871 4.373384 0.000000 3.196234 4.207241 2.824283 4.431104 2.223642 3.270226 1.102523 2.258475 3.399888 2.698758 3.270752 2.153148 3.259380 2.712609 4.267977 0.000000 3.186107 3.212242 4.413068 2.832719 3.276985 2.233304 2.263763 1.102659 3.402963 3.375841 2.662004 3.244504 2.155850 4.275153 2.699969 2.498161 0.000000 2.855797 4.554742 3.600640 3.536015 2.249798 2.240835 2.738292 2.729570 1.103341 3.428390 3.408817 2.837792 2.797758 2.694553 2.733584 3.818839 3.810593 0.000000 4.457626 3.682044 4.861116 4.817045 2.230031 2.229191 3.438535 3.437506 1.102894 2.664574 2.681765 4.137894 4.113365 2.698185 2.722682 4.313619 4.321663 1.788355 0.000000 5.612945 2.892920 5.346714 6.225928 2.210919 3.169143 3.498304 3.968001 2.814695 1.106608 2.181086 4.754334 5.276735 2.555556 4.018665 3.718420 4.425037 3.850953 2.626341 0.000000 5.157224 2.843222 4.804039 5.872595 2.257257 3.279063 2.752694 3.379547 3.406779 1.103789 2.203436 4.182157 4.832958 2.768639 4.260153 2.473632 3.519460 4.354205 3.760312 1.780888 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:9,10,5,6,11,7,8,12,13,2,3,4,1/CRV:5.3,8.3,9.3,10.1,11.1,12.1/rA:21OO1O1O1CCCCCCC3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s2s6s10;s1s3s7;s1s4s8;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3740555 0.7301962 0.5458063 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= 4465 NPrTT= 23302 LenC2= 4257 LenP2D= 15493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.546521334963 -647.603759846952 -0.057238511988 -647.720446982850 -0.116687135898 -646.903322376216 0.817124606633 -647.797690551873 -0.894368175657 -647.829308736745 -0.031618184872 -647.831052275043 -0.001743538298 -647.864413035818 -0.033360760775 -647.864949471760 -0.000536435942 -647.864971600118 -0.000022128357 -647.865303142125 -0.000331542007 -647.865300142121 0.000003000005 -647.865303958132 -0.000003816011 -647.865303920317 0.000000037815 -647.865303971923 -0.000000051606 -647.865303979381 -0.000000007458 -647.865303979500 -0.000000000119 -647.865303979517 -0.000000000017 -647.865303979536 -0.000000000019 -647.865303980 19 6.449886087439e+02 -3.128461782519e+03 1.028511490891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177076. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 1.68D+02 6.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 8.70D+01 1.78D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 3.79D-01 9.51D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.43D-04 1.43D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 2.73D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 4.12D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.24D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.491 -3.341 107.851 3.521 0.934 71.697 187.333 -19.967 221.578 14.074 1.951 122.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.200S 2018-03-10T01:35:24.000+01:00 -18.84755 -18.80486 -18.80477 -18.78870 -10.06789 -10.06724 -10.01994 -9.97272 -9.96831 -9.95868 -9.95511 -9.93996 -9.93929 -1.05717 -1.01353 -0.98517 -0.97249 -0.85366 -0.74560 -0.71740 -0.67218 -0.63425 -0.58643 -0.56857 -0.52827 -0.50987 -0.50658 -0.46136 -0.44894 -0.43635 -0.42715 -0.41469 -0.40686 -0.40259 -0.39921 -0.37346 -0.36879 -0.36256 -0.35436 -0.35329 -0.33998 -0.33696 -0.32152 -0.30470 -0.27880 -0.25489 -0.22607 -0.10581 -0.09514 -0.07603 0.03112 0.05847 0.06166 0.06721 0.07455 0.08225 0.08947 0.10227 0.10700 0.11899 0.12725 0.13859 0.14335 0.15672 0.17124 0.17677 0.18705 0.19693 0.21404 0.21838 0.23116 0.24766 0.25809 0.26393 0.27634 0.29034 0.30411 0.31701 0.33035 0.34239 0.35457 0.36761 0.37468 0.38428 0.38945 0.39670 0.40122 0.41208 0.42985 0.44712 0.44792 0.45566 0.46926 0.47819 0.49002 0.50256 0.52290 0.55524 0.60997 0.62577 0.64671 0.68793 0.71773 0.72144 0.74642 0.75295 0.78009 0.79278 0.81886 0.83004 0.85052 0.86222 0.87684 0.89597 0.91674 0.97081 1.00661 1.01265 1.03617 1.06335 1.10864 1.12344 1.14870 1.16298 1.21000 1.24378 1.32420 1.37733 1.42728 1.63284 1.65937 1.67228 1.70007 22.31708 22.41908 22.45314 22.52337 22.56439 22.58660 22.61322 22.61875 22.63768 41.46454 41.49787 41.50239 41.52380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.195352 -0.155964 -0.149504 -0.145663 -0.176583 -0.284030 -0.251631 -0.286125 -0.530346 -0.539262 0.128321 0.154681 0.168909 0.289356 0.314158 0.296051 0.315206 0.268630 0.256063 0.270613 0.252471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.195352 -0.155964 -0.149504 -0.145663 0.112772 0.030128 0.044421 0.029081 -0.005652 -0.016178 0.128321 0.154681 0.168909 0.00000 -1.12475106e+00 -1.05634050e+00 3.25283471e-02 1.09490808e+02 -3.34077586e+00 1.07850778e+02 3.52096133e+00 9.34206407e-01 7.16968856e+01 -9.9234 -0.0010 -0.0008 -0.0006 8.6365 18.7118 65.3060 117.2179 128.3506 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 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