Gaussian 09 GINC-KIMIK2063 CBGUSER 000291870 EM64L-G09RevD.01 10-Apr-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 188.24729999999994 0 1 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22570.inp" -scrdir="/scratch/" chk=000291870.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 000291870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 6 9 8 9 9 10 18 10 7 11 12 13 14 15 10 16 17 1.8226 1.7325 1.8027 1.7564 1.6011 1.3766 0.9959 1.205 1.5137 1.1071 1.1112 1.1 1.1004 1.0999 1.4926 1.1163 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 10 1 1 1 7 7 11 6 6 6 13 13 14 2 2 2 10 10 16 1 1 2 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 9 18 7 11 12 11 12 12 13 14 15 14 15 15 10 16 17 16 17 17 2 3 3 5 8 8 108.2214 109.333 112.7402 105.1475 110.4396 110.9239 111.5698 111.2838 107.5208 112.5833 112.4403 110.8231 107.2132 106.7741 106.6481 106.7816 106.9785 114.0582 111.7005 110.8613 106.4757 127.9557 118.1315 113.8717 120.5496 109.4393 130.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 9 9 9 8 8 18 18 1 1 1 11 11 11 12 12 12 2 2 16 16 17 17 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 9 9 8 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 11 12 2 3 10 16 17 1 3 5 8 13 14 15 13 14 15 13 14 15 4 5 4 5 4 5 -172.8506 -52.3634 66.7445 -21.4514 156.0611 -79.4279 160.8446 43.3896 -35.6817 146.7171 -3.4827 177.3222 -60.9418 60.2921 179.547 179.3191 -59.4469 59.808 59.2253 -179.5408 -60.2859 -100.59 80.3149 16.0432 -163.0519 134.6184 -44.4767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 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 18 18 18 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= 3916 NPrTT= 18376 LenC2= 3532 LenP2D= 11095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.62D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00279 0.00460 0.00591 0.01117 0.02005 0.04042 0.04740 0.04978 0.05242 0.05577 0.05825 0.06167 0.06818 0.08674 0.10692 0.10890 0.12977 0.13689 0.15831 0.15979 0.16043 0.16161 0.17776 0.20764 0.21777 0.22520 0.24451 0.25209 0.25259 0.26343 0.27261 0.28536 0.30320 0.31198 0.32197 0.32442 0.32895 0.32975 0.33523 0.33660 0.33730 0.34045 0.45982 0.48573 0.50032 0.51971 0.98518 RFO step: Lambda=-1.14966505D-07. 1 2 0.00124014 0.00000094 0.00000066 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.63426 3.43816 3.63340 3.46779 3.17313 2.64712 1.88121 2.35796 2.89807 2.08475 2.08261 2.08652 2.08433 2.09120 2.85712 2.07800 2.07740 1.84841 1.83063 1.91476 1.90071 1.85393 1.87948 1.95630 1.95514 1.91384 1.95126 1.94146 1.91036 1.88902 1.88016 1.88953 1.89465 1.88483 1.87232 1.94124 1.91401 1.95434 2.09890 2.10799 2.07621 2.14737 1.92758 2.20823 -2.28528 -0.17514 1.87417 -0.57320 2.55419 -2.14247 2.03411 -0.07542 -0.59965 2.55589 -0.04355 3.09669 -1.04796 1.06613 -3.12975 -3.09411 -0.98002 1.10729 1.02908 -3.14002 -1.05271 -1.27575 1.86443 0.79561 -2.34740 2.96695 -0.17607 -0.00004 -0.00010 0.00003 0.00001 0.00003 -0.00005 -0.00001 0.00014 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00011 -0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00009 -0.00004 -0.00001 0.00012 -0.00005 -0.00003 -0.00001 0.00006 0.00005 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00027 -0.00017 -0.00002 0.00010 0.00027 -0.00038 -0.00020 0.00010 0.00011 0.00002 -0.00010 0.00005 0.00000 0.00002 0.00001 0.00007 0.00021 -0.00008 -0.00005 0.00002 -0.00015 -0.00015 0.00004 0.00011 0.00001 0.00002 -0.00003 0.00190 0.00187 0.00195 -0.00064 -0.00033 -0.00080 -0.00090 -0.00079 0.00003 -0.00027 0.00012 -0.00005 0.00024 0.00018 0.00017 -0.00004 -0.00010 -0.00011 -0.00011 -0.00016 -0.00017 -0.00022 -0.00040 0.00004 -0.00013 -0.00017 -0.00035 -0.00014 -0.00029 0.00014 0.00004 0.00003 -0.00012 0.00000 0.00011 0.00013 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00004 -0.00007 0.00014 -0.00014 -0.00003 0.00002 -0.00002 0.00001 -0.00013 -0.00003 0.00015 0.00006 -0.00013 -0.00002 -0.00001 0.00006 0.00004 -0.00004 -0.00008 0.00012 -0.00004 0.00005 -0.00001 -0.00006 0.00013 -0.00008 -0.00003 0.00007 -0.00004 -0.00021 -0.00036 -0.00019 0.00029 -0.00004 0.00000 0.00012 0.00011 0.00013 0.00046 0.00008 -0.00004 0.00011 0.00005 0.00001 0.00020 0.00014 0.00010 0.00012 0.00006 0.00001 0.00165 0.00153 0.00151 0.00139 0.00150 0.00138 -0.00023 -0.00033 0.00013 0.00016 -0.00002 -0.00015 -0.00001 0.00016 0.00018 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 -0.00013 0.00005 -0.00003 0.00041 -0.00031 -0.00005 0.00012 0.00025 -0.00037 -0.00033 0.00007 0.00026 0.00009 -0.00023 0.00003 -0.00001 0.00008 0.00005 0.00003 0.00013 0.00003 -0.00009 0.00007 -0.00016 -0.00021 0.00017 0.00003 -0.00002 0.00009 -0.00007 0.00169 0.00151 0.00176 -0.00035 -0.00037 -0.00080 -0.00079 -0.00069 0.00016 0.00019 0.00020 -0.00008 0.00034 0.00023 0.00017 0.00015 0.00004 -0.00002 0.00001 -0.00010 -0.00016 0.00142 0.00113 0.00155 0.00126 0.00133 0.00104 3.63403 3.43783 3.63353 3.46795 3.17311 2.64698 1.88120 2.35812 2.89825 2.08469 2.08255 2.08651 2.08434 2.09120 2.85699 2.07805 2.07737 1.84882 1.83031 1.91471 1.90083 1.85419 1.87912 1.95597 1.95521 1.91410 1.95135 1.94124 1.91039 1.88901 1.88024 1.88959 1.89468 1.88496 1.87235 1.94116 1.91408 1.95417 2.09869 2.10816 2.07625 2.14736 1.92766 2.20816 -2.28359 -0.17363 1.87593 -0.57354 2.55382 -2.14327 2.03332 -0.07610 -0.59949 2.55608 -0.04335 3.09660 -1.04762 1.06636 -3.12958 -3.09396 -0.97998 1.10727 1.02909 -3.14012 -1.05287 -1.27432 1.86556 0.79716 -2.34615 2.96828 -0.17503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000030 0.003342 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 6 9 8 9 9 10 18 10 7 11 12 13 14 15 10 16 17 1.9232 1.8194 1.9227 1.8351 1.6791 1.4008 0.9955 1.2478 1.5336 1.1032 1.1021 1.1041 1.103 1.1066 1.5119 1.0996 1.0993 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 6 8 10 1 1 1 7 7 11 6 6 6 13 13 14 2 2 2 10 10 16 1 1 2 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 9 18 7 11 12 11 12 12 13 14 15 14 15 15 10 16 17 16 17 17 2 3 3 5 8 8 105.9062 104.8871 109.7079 108.9028 106.2226 107.6864 112.0879 112.0215 109.6548 111.799 111.2377 109.4558 108.2326 107.7255 108.2624 108.5555 107.9929 107.276 111.225 109.6648 111.9752 120.2579 120.7791 118.9581 123.0355 110.4421 126.5224 -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 = 0.0|-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 9 9 9 6 6 9 9 9 8 8 18 18 1 1 1 11 11 11 12 12 12 2 2 16 16 17 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 6 6 9 9 8 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 7 11 12 2 3 10 16 17 1 3 5 8 13 14 15 13 14 15 13 14 15 4 5 4 5 4 -130.9371 -10.0346 107.3821 -32.8417 146.3445 -122.7545 116.5457 -4.3212 -34.3574 146.4417 -2.495 177.427 -60.0439 61.0845 -179.3217 -177.2793 -56.1509 63.4428 58.962 -179.9096 -60.3159 -73.0948 106.8239 45.5851 -134.4963 169.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.24729999999994 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.135210 0.000000 2.860268 2.815080 0.000000 5.443481 3.405049 5.465271 0.000000 3.961745 3.326538 4.463006 2.243521 0.000000 1.822593 3.448852 4.336653 5.523167 4.458918 0.000000 2.656090 4.945106 5.440281 6.796582 5.504162 1.513668 0.000000 3.559836 1.802665 4.267100 2.343209 2.447897 3.303857 4.685370 0.000000 1.732507 1.756372 1.601150 4.556327 3.538848 2.880652 4.151034 2.903584 0.000000 4.123884 2.651628 4.520680 1.376635 1.204976 4.296188 5.531714 1.492591 3.441574 0.000000 2.440671 3.346556 4.423491 5.833695 5.119604 1.107115 2.179235 3.499495 3.044188 4.739430 0.000000 2.450154 3.288803 4.750281 4.716728 3.815773 1.111224 2.178789 2.581315 3.171866 3.551396 1.789208 0.000000 2.865356 5.384332 5.721763 6.823375 5.277700 2.186309 1.099976 4.942955 4.484014 5.519096 3.110127 2.549608 0.000000 2.857275 5.420360 5.456431 7.631429 6.276426 2.184912 1.100444 5.474585 4.395957 6.342022 2.551272 3.110447 1.771255 0.000000 3.665746 5.546319 6.384317 7.217326 6.142844 2.164389 1.099878 5.092850 5.015146 6.046526 2.529058 2.529956 1.765785 1.764716 0.000000 4.535871 2.381388 5.120880 2.399822 3.307793 3.995089 5.357191 1.116312 3.817627 2.169366 3.974061 3.210660 5.715024 6.173019 5.580412 0.000000 3.139001 2.476228 4.607626 3.191102 2.768312 2.475941 3.726860 1.115025 3.064148 2.157876 2.845910 1.564353 3.960964 4.614488 4.059713 1.787584 0.000000 6.029559 4.187627 5.903932 0.995896 2.377803 6.277749 7.486284 3.241531 5.160122 1.986667 6.680033 5.482820 7.400083 8.318058 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22728 0.97830 1.00729 1.09511 0.79214 1.79946 1.79475 1.80178 0.21032 0.21066 0.21000 0.71856 0.66446 0.74763 0.55294 0.35713 0.62913 0.74110 1.22726 0.97869 1.00662 1.09653 0.79110 1.80120 1.79363 1.80088 0.21006 0.21107 0.21044 0.74094 0.64812 0.73168 0.61036 0.33598 0.62696 0.74103 1.22737 0.97714 1.00962 1.06622 0.91755 1.80728 1.79289 1.79781 0.20976 0.21279 0.21180 0.81038 0.61646 0.68000 0.81207 0.21278 0.67970 1.13233 0.85943 0.95317 0.86972 0.99914 1.25218 1.21142 0.19899 0.50582 0.42954 1.13247 0.85921 0.97749 0.82330 1.30714 1.02570 1.07539 0.44205 0.34123 0.19535 1.17426 0.81424 0.72034 0.75656 0.91564 0.83467 0.92659 0.15247 0.11855 0.20823 1.17419 0.81438 0.72238 0.68656 0.88284 0.92682 0.92022 0.13550 0.21571 0.19036 1.17417 0.81415 0.71332 0.83092 0.93086 0.87171 0.91540 0.21480 0.12846 0.19238 1.17443 0.81394 0.78507 0.71192 0.84761 0.97095 0.82126 0.32033 0.14811 0.31244 1.17459 0.81403 0.81139 0.16271 0.83272 0.75117 0.88767 0.05332 0.16469 0.08094 0.50624 0.21040 0.51514 0.24451 0.50926 0.25057 0.50889 0.24878 0.51013 0.25777 0.49541 0.19467 0.50170 0.23985 0.46966 0.14674 0.5367 4.9625 -1.1129 5.1140 -69.1847 -88.5191 -86.3654 4.5051 -2.2559 -0.5325 12.1717 -7.1627 -5.0090 4.5051 -2.2559 -0.5325 -118.6692 170.2526 1.8806 -35.4339 62.7819 18.7454 -26.5822 51.6710 5.1483 1.1436 -1594.5802 -1344.9564 -422.0795 123.4582 -133.9188 121.0076 -70.4704 -46.1568 -68.1084 -542.0090 -381.4535 -278.8748 -4.5544 -28.3249 28.9343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24729999999994 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.168981 0.000000 3.042442 3.028342 0.000000 5.725883 3.237554 5.986171 0.000000 5.120439 3.688097 5.598636 2.329148 0.000000 1.923167 3.421617 4.496737 5.517183 5.475932 0.000000 2.821602 4.800094 5.374030 7.001735 6.986555 1.533590 0.000000 3.411237 1.922713 4.475921 2.393227 2.467459 3.246938 4.773048 0.000000 1.819398 1.835076 1.679148 4.851958 4.558475 2.987754 4.124539 2.979478 0.000000 4.693224 2.798728 5.242760 1.400798 1.247777 4.742473 6.268948 1.511922 4.027112 0.000000 2.470034 2.799043 4.336451 4.983714 5.370720 1.103200 2.200300 2.949724 2.826010 4.447666 0.000000 2.490168 3.744011 5.196136 5.187869 5.010450 1.102068 2.198611 2.954522 3.586172 4.350629 1.802632 0.000000 3.014348 5.519714 5.795254 7.640127 7.322550 2.197416 1.104138 5.321676 4.626449 6.760808 3.122793 2.563085 0.000000 3.015370 4.927859 5.065738 7.487229 7.564084 2.189503 1.102978 5.307062 4.081657 6.811381 2.538519 3.115574 1.788225 0.000000 3.817399 5.346044 6.304368 7.231131 7.452778 2.169572 1.106618 5.167590 4.978312 6.644032 2.559007 2.537287 1.785422 1.790571 0.000000 3.862457 2.492430 5.237678 2.578145 3.245514 3.101137 4.524439 1.099631 3.656613 2.167692 2.670879 2.694973 5.171206 5.139009 4.687278 0.000000 2.760141 2.482079 4.345919 3.330594 2.630763 2.868872 4.362989 1.099311 2.817144 2.147794 2.960819 2.459461 4.709255 4.980681 4.889411 1.822740 0.000000 6.551069 4.062511 6.618819 0.995494 2.419574 6.460711 7.959172 3.265937 5.620423 1.973259 5.963295 6.093877 8.559868 8.452083 8.203875 3.529437 4.093566 0.000000 0.9739977 0.5008096 0.3856453 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 18376 LenC2= 3468 LenP2D= 10794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.78D-03 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1539.01394984034 -1539.08824169230 -0.074291851961 -1539.13168203568 -0.043440343379 -1538.75070826719 0.380973768491 -1539.21427199734 -0.463563730150 -1539.24919811214 -0.034926114799 -1539.25167736051 -0.002479248374 -1539.25178603796 -0.000108677450 -1539.25180574376 -0.000019705804 -1539.25181534266 -0.000009598897 -1539.25201781016 -0.000202467497 -1539.25201786134 -0.000000051183 -1539.25201779892 0.000000062421 -1539.25201800132 -0.000000202406 -1539.25201803201 -0.000000030689 -1539.25201803219 -0.000000000175 -1539.25201803226 -0.000000000070 -1539.25201803224 0.000000000016 -1539.25201803 18 1.535557620878e+03 -5.281722301641e+03 1.389004695488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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. 2.11153220e-01 1.95240146e+00 -4.37863366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012158975 -0.001216491 0.023674738 -0.003592944 -0.005675994 -0.039345878 -0.002852770 -0.081747998 0.005917227 -0.024385394 0.005657947 -0.018020833 0.022806369 -0.021746464 0.064697629 -0.002567358 0.021634031 -0.014508503 0.012956266 0.010632876 0.003855835 0.003028861 0.041786346 0.001015119 -0.001312506 0.026279236 -0.001269183 -0.019567593 0.024761955 -0.036888767 -0.000739711 -0.001668573 0.002422334 0.010824326 -0.001727093 0.002082122 -0.002398893 -0.000355477 0.002811212 0.000968033 -0.003186065 -0.001276930 0.000151062 0.003347813 -0.002050447 0.001004733 -0.007137408 0.008118720 -0.010955287 -0.008765513 -0.002330789 0.004473832 -0.000873130 0.001096394 0.081747998 0.019937346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.28513976945 -1539.28517798236 -0.000038212910 -1539.28517644451 0.000001537853 -1539.28517845290 -0.000002008391 -1539.28517861031 -0.000000157411 -1539.28517866427 -0.000000053952 -1539.28517866497 -0.000000000706 -1539.28517866509 -0.000000000120 -1539.28517866515 -0.000000000056 -1539.28517866517 -0.000000000025 -1539.28517867 10 1.534527583708e+03 -5.205297616625e+03 1.351367252756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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 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 -88.130060 -88.121987 -88.074977 -18.829210 -18.787712 -10.061634 -10.009125 -9.966184 -9.955055 -9.914379 -7.730145 -7.722640 -7.676605 -5.753727 -5.747919 -5.745752 -5.740109 -5.739972 -5.733103 -5.699205 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0.37671 -0.44946 0.20781 -0.08786 -0.01405 -0.15586 -0.08172 -0.00669 0.45970 0.34241 -0.44495 -0.23857 -0.50038 0.27208 0.20530 -0.02561 0.33445 0.11084 0.04575 0.10803 0.04251 0.11248 0.09419 0.05346 0.01942 0.01007 0.01152 0.06714 0.09032 0.11409 0.50828 0.65710 0.35241 0.06359 0.04740 1.08038 -1.06986 -0.82050 -0.06410 0.11844 -0.53471 0.78838 0.04672 -0.00635 0.03082 0.45451 0.68563 -0.56136 -0.16918 0.26685 -0.23986 -0.02276 0.00113 -0.01411 0.00975 -0.00812 0.02143 0.02874 -0.04532 0.03175 -0.01808 -0.02822 0.01569 0.00216 -0.00789 -0.01463 -0.08632 -0.02442 -0.01655 0.00783 -0.00322 -0.00610 -0.00046 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74111 1.22724 0.97899 1.00718 1.09111 0.84184 1.80181 1.79299 1.79882 0.21045 0.21134 0.21109 0.74065 0.63519 0.70051 0.68302 0.37710 0.61649 0.74114 1.22720 0.97955 1.00666 1.09826 0.84413 1.79910 1.79482 1.79877 0.21089 0.21123 0.21105 0.70579 0.65673 0.69998 0.60913 0.44436 0.61262 0.74108 1.22731 0.97795 1.00932 1.07819 0.90654 1.80648 1.79048 1.79801 0.21006 0.21275 0.21191 0.79654 0.59076 0.67882 0.82690 0.25217 0.70509 1.13238 0.85938 0.95592 0.88626 1.03775 1.25905 1.14514 0.24506 0.50969 0.37571 1.13257 0.85912 0.98170 0.85095 1.25632 1.00723 1.10342 0.38080 0.36204 0.27269 1.17438 0.81424 0.72311 0.76096 0.90766 0.81927 0.89469 0.11000 0.16094 0.21100 1.17423 0.81436 0.72387 0.68920 0.84829 0.92909 0.93289 0.10190 0.21156 0.21861 1.17430 0.81416 0.71966 0.81235 0.86770 0.85264 0.94241 0.10995 0.17244 0.23039 1.17477 0.81394 0.77927 0.74195 0.79237 0.91843 0.77086 0.28820 0.19849 0.29910 1.17468 0.81396 0.80951 0.21269 0.89633 0.72348 0.80308 0.09355 0.16454 0.06292 0.50663 0.21996 0.51220 0.23195 0.50842 0.25902 0.50757 0.25008 0.50663 0.26673 0.50467 0.21042 0.50029 0.20665 0.47125 0.13725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O C C C C C H H H H H H H H 0.333056 0.348608 0.179647 -0.406341 -0.206837 -0.576273 -0.644016 -0.695997 -0.777386 0.245256 0.273410 0.255843 0.232562 0.242358 0.226635 0.284914 0.293057 0.391505 0.00000 3.40053002e-01 1.84364478e+00 -6.69108178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8643 4.6861 -1.7007 5.0595 -72.9911 -87.2070 -87.9339 5.1274 4.2897 0.9846 9.7195 -4.4964 -5.2232 5.1274 4.2897 0.9846 -128.3356 165.4292 -35.7715 -38.3520 70.0533 -41.7321 -21.8902 47.2378 -11.3636 4.7736 -1980.8069 -1405.9271 -389.3922 173.3419 -1.1973 179.2101 34.9332 -97.8071 35.8425 -615.3858 -476.6360 -288.5118 17.5798 -47.0779 62.4914 0 -1539.2851787 7.644E-9 5.045E-5 7.226246,-3.3429278,-3.8833182,3.812099,3.189252,0.7320123 C01 [X(C5H8O2S3)] 0.340053 1.8436448 -0.6691082 @ -0.000091546 0.000012099 -0.000120310 -0.000002423 -0.000027595 -0.000043263 -0.000000358 -0.000034960 -0.000014461 0.000022874 -0.000036880 0.000030796 -0.000059217 -0.000042882 0.000118321 -0.000074061 -0.000043419 0.000043837 0.000049188 0.000048122 -0.000004309 -0.000025360 -0.000036969 0.000047252 0.000077685 0.000060075 0.000115734 0.000058533 0.000097546 -0.000175896 0.000031252 0.000006126 -0.000000371 0.000017512 -0.000014196 0.000008661 0.000002835 -0.000000916 0.000001877 -0.000009670 -0.000009538 0.000001933 -0.000002858 -0.000000760 0.000002484 0.000001997 0.000020126 0.000007763 -0.000007092 0.000009299 -0.000020032 0.000010709 -0.000005276 -0.000000015 188.24729999999994 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291870 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8O2S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.24729999999994 0 1 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23499.inp" -scrdir="/scratch/" chk=000291870-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 000291870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 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 (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| 0.000172 0.000063 0.027107 0.008051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.1176195656 140 308 140 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24729999999994 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.168980 0.000000 3.042442 3.028341 0.000000 5.725883 3.237555 5.986171 0.000000 5.120439 3.688098 5.598637 2.329147 0.000000 1.923167 3.421618 4.496737 5.517184 5.475933 0.000000 2.821602 4.800094 5.374030 7.001735 6.986555 1.533590 0.000000 3.411237 1.922714 4.475922 2.393227 2.467459 3.246939 4.773049 0.000000 1.819398 1.835076 1.679148 4.851959 4.558475 2.987755 4.124540 2.979479 0.000000 4.693224 2.798728 5.242761 1.400798 1.247777 4.742473 6.268948 1.511922 4.027112 0.000000 2.470033 2.799044 4.336451 4.983714 5.370720 1.103199 2.200300 2.949725 2.826011 4.447667 0.000000 2.490168 3.744011 5.196136 5.187870 5.010450 1.102068 2.198611 2.954522 3.586173 4.350629 1.802631 0.000000 3.014348 5.519713 5.795253 7.640127 7.322549 2.197415 1.104138 5.321676 4.626448 6.760808 3.122792 2.563085 0.000000 3.015369 4.927858 5.065738 7.487229 7.564084 2.189502 1.102978 5.307062 4.081656 6.811381 2.538519 3.115573 1.788224 0.000000 3.817400 5.346044 6.304367 7.231132 7.452778 2.169572 1.106618 5.167591 4.978312 6.644032 2.559006 2.537287 1.785423 1.790570 0.000000 3.862457 2.492431 5.237678 2.578146 3.245514 3.101137 4.524439 1.099632 3.656614 2.167693 2.670879 2.694972 5.171205 5.139009 4.687278 0.000000 2.760141 2.482079 4.345919 3.330594 2.630764 2.868872 4.362989 1.099311 2.817144 2.147795 2.960818 2.459461 4.709254 4.980680 4.889411 1.822740 0.000000 6.551068 4.062511 6.618819 0.995493 2.419573 6.460711 7.959172 3.265937 5.620423 1.973259 5.963295 6.093877 8.559867 8.452083 8.203875 3.529437 4.093566 0.000000 C5H8O2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24729999999994 AuxInfo=1/0/N:7,6,8,10,9,4,5,3,1,2/CRV:4.3,5.3,7.1,8.1/rA:18SSS1OO1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s2;s1s2s3;s4s5s8;s6;s6;s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.9739977 0.5008096 0.3856452 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= 3916 NPrTT= 18376 LenC2= 3468 LenP2D= 10794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.78D-03 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= 134 134 134 134 134 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1539.03941622228 -1539.00644114845 0.032975073827 -1537.44575987656 1.560681271896 -1539.07142420397 -1.625664327414 -1539.27605930396 -0.204635099983 -1539.28056204136 -0.004502737401 -1539.28363193746 -0.003069896100 -1539.28431316499 -0.000681227533 -1539.28467607856 -0.000362913575 -1539.28487173951 -0.000195660942 -1539.28515346542 -0.000281725912 -1539.28520356464 -0.000050099221 -1539.28520580861 -0.000002243974 -1539.28520045847 0.000005350140 -1539.28520049806 -0.000000039588 -1539.28520033434 0.000000163725 -1539.28520054167 -0.000000207338 -1539.28520054967 -0.000000007991 -1539.28520055015 -0.000000000487 -1539.28520055016 -0.000000000009 -1539.28520055018 -0.000000000022 -1539.28520055017 0.000000000013 -1539.28520055 22 1.534527530591e+03 -5.205297598681e+03 1.351367247974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120480. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.96D-15 1.75D-09 XBig12= 4.67D+02 1.43D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.96D-15 1.75D-09 XBig12= 2.17D+02 3.11D+00. 54 vectors produced by pass 2 Test12= 7.96D-15 1.75D-09 XBig12= 2.02D+00 1.89D-01. 54 vectors produced by pass 3 Test12= 7.96D-15 1.75D-09 XBig12= 2.12D-03 6.31D-03. 41 vectors produced by pass 4 Test12= 7.96D-15 1.75D-09 XBig12= 2.72D-07 5.95D-05. 6 vectors produced by pass 5 Test12= 7.96D-15 1.75D-09 XBig12= 1.93D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.75D-09 XBig12= 2.74D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.195 -8.124 144.880 -8.752 -0.173 82.856 226.501 -50.654 357.695 -35.687 -4.160 183.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.700S 2018-04-10T16:49:42.000+02:00 -88.13006 -88.12199 -88.07498 -18.82921 -18.78770 -10.06163 -10.00913 -9.96618 -9.95506 -9.91438 -7.73015 -7.72264 -7.67661 -5.75373 -5.74792 -5.74575 -5.74011 -5.73998 -5.73310 -5.69921 -5.69509 -5.68657 -1.03586 -0.95708 -0.79690 -0.74710 -0.72842 -0.66233 -0.65390 -0.57864 -0.57091 -0.48803 -0.47006 -0.44397 -0.43595 -0.43147 -0.41521 -0.39649 -0.37738 -0.36701 -0.35594 -0.35223 -0.34065 -0.32982 -0.32038 -0.29543 -0.28268 -0.25805 -0.23686 -0.22643 -0.19848 -0.11811 -0.08250 -0.04466 -0.01870 -0.00434 0.02183 0.04399 0.07898 0.08839 0.10430 0.11487 0.12378 0.13527 0.14412 0.15719 0.16442 0.16740 0.18049 0.21905 0.24036 0.24561 0.26321 0.27703 0.28478 0.29363 0.30104 0.31509 0.33554 0.34424 0.36382 0.36743 0.41465 0.44545 0.47158 0.49804 0.51495 0.52787 0.54465 0.56300 0.56967 0.57216 0.59017 0.61101 0.62763 0.64350 0.65769 0.71668 0.73236 0.74530 0.78462 0.79567 0.80325 0.81811 0.86853 0.89087 0.90944 0.97062 0.99053 1.04623 1.05533 1.07131 1.11324 1.14569 1.17010 1.23200 1.54162 1.61810 5.09053 5.09428 5.10169 5.11996 5.12670 5.14496 5.15904 5.17003 5.22018 7.22104 7.41717 7.42155 22.35592 22.39216 22.49157 22.57306 22.61272 41.42102 41.49194 191.42793 191.66104 191.66721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O C C C C C H H H H H H H H 0.333073 0.348601 0.179698 -0.406333 -0.206847 -0.576278 -0.644022 -0.695973 -0.777471 0.245240 0.273417 0.255856 0.232566 0.242352 0.226636 0.284912 0.293074 0.391499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S S O O C C C C C 0.333073 0.348601 0.179698 -0.014834 -0.206847 -0.047005 0.057532 -0.117987 -0.777471 0.245240 0.00000 7.58220278e-02 -1.87243764e+00 -6.70966647e-01 1.36194764e+02 -8.12418183e+00 1.44880422e+02 -8.75246974e+00 -1.73035654e-01 8.28561089e+01 -3.5530 0.0013 0.0014 0.0020 6.8452 8.9519 31.6063 37.4941 42.1574 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 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 31.4356 37.4762 42.0432 59.6052 78.7351 128.7525 156.1731 173.7028 241.3506 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