Gaussian 09 GINC-KIMIK2028 CBGUSER 000247592 EM64L-G09RevD.01 25-Jan-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 219.55759999999992 0 1 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14890.inp" -scrdir="/scratch/" chk=000247592.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 14 14 14 15 15 15 8 12 14 13 15 12 13 7 8 12 9 13 10 11 16 11 17 18 19 20 21 22 23 24 1.7149 1.3756 1.4552 1.3778 1.4543 1.2037 1.2063 1.4036 1.4021 1.4953 1.4013 1.4949 1.3984 1.3994 1.0935 1.3965 1.0918 1.0916 1.0953 1.0951 1.0947 1.0948 1.0952 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 2 2 2 19 19 20 3 3 3 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 8 12 12 9 13 13 6 10 10 11 16 16 11 17 17 10 18 18 4 6 6 5 7 7 19 20 21 20 21 21 22 23 24 23 24 24 116.3582 116.335 118.6928 123.2377 118.0638 120.1659 120.8747 118.9451 118.8853 119.4864 121.6283 120.1904 119.5299 120.2775 118.975 120.218 120.807 120.345 119.8085 119.8464 123.2233 108.5706 128.153 122.2316 108.5731 129.1633 110.3883 108.3505 102.5602 110.9811 112.0662 112.1275 110.0297 102.4382 109.0939 112.1916 110.8021 111.9451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 16 16 8 8 17 17 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 4 6 19 20 21 5 7 22 23 24 9 13 9 13 1 10 1 10 2 4 2 4 11 16 11 16 3 5 3 5 11 17 11 17 10 18 10 18 9 18 9 18 -5.2093 177.2481 46.5082 -75.2096 166.0736 2.1294 -179.7568 -54.477 -173.9551 67.2725 -0.568 178.0404 -179.6745 -1.0661 -179.8422 0.2062 -0.6891 179.3592 -60.5158 122.0986 120.3725 -57.0132 0.5536 -178.9134 -178.0815 2.4515 138.47 -43.5879 -42.9049 135.0373 -179.777 0.2158 0.1744 -179.8328 -0.1655 179.9098 179.2975 -0.6272 -0.1953 179.7293 179.8119 -0.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5781 LenP2D= 19252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.42D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00189 0.00962 0.00994 0.01670 0.01722 0.01978 0.02026 0.02043 0.02085 0.02108 0.02114 0.02121 0.02206 0.03851 0.05597 0.06599 0.10155 0.10217 0.10617 0.10652 0.15521 0.15910 0.15994 0.15994 0.16006 0.16013 0.16032 0.16062 0.16261 0.20557 0.21558 0.22217 0.24383 0.24810 0.24941 0.25015 0.25036 0.25188 0.25959 0.26752 0.29762 0.31745 0.33327 0.34159 0.34206 0.34233 0.34249 0.34277 0.34281 0.34335 0.34599 0.34633 0.35660 0.37643 0.37977 0.42686 0.43634 0.45799 0.46299 0.47188 0.48994 0.50311 0.51101 0.87889 1.02866 RFO step: Lambda=-5.34965124D-08. 1 2 3 0.00135770 0.00000140 0.00000000 0.00000126 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.44131 2.61816 2.80396 2.63834 2.80144 2.35961 2.37143 2.69566 2.66549 2.86049 2.67900 2.82537 2.66072 2.66193 2.06393 2.66888 2.06663 2.06805 2.08394 2.08370 2.07609 2.08389 2.07620 2.08403 2.00969 2.01192 2.05617 2.12747 2.09841 2.09989 2.07852 2.10478 2.08697 2.05848 2.13770 2.10048 2.07059 2.11212 2.07606 2.09328 2.11384 2.09606 2.09991 2.08722 2.17785 1.92768 2.17637 2.13918 1.95339 2.19061 1.92504 1.90682 1.82801 1.91470 1.94348 1.94407 1.92269 1.82814 1.92253 1.94226 1.90575 1.94160 -0.11481 3.07911 1.02835 -1.07758 3.12126 -0.00356 3.13670 -1.04307 -3.13340 1.06032 0.00262 -3.13759 -3.08800 0.05496 3.13213 0.00011 -0.05954 3.09162 -1.55090 1.64297 1.64287 -1.44645 -0.00187 3.14059 3.13833 -0.00240 3.13381 -0.00916 -0.00640 3.13381 -3.13575 0.00487 -0.00358 3.13704 -0.00167 3.14091 3.13903 -0.00157 0.00433 -3.13825 -3.13628 0.00433 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00010 0.00008 -0.00002 0.00001 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00006 -0.00004 0.00000 -0.00004 0.00006 0.00013 0.00001 0.00018 -0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00013 -0.00008 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00007 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00010 -0.00020 0.00010 0.00003 -0.00005 0.00001 -0.00004 -0.00002 0.00001 0.00005 -0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00037 -0.00040 0.00081 0.00078 0.00075 0.00003 -0.00007 -0.00013 -0.00013 -0.00013 -0.00010 -0.00030 -0.00040 -0.00060 0.00002 0.00013 0.00032 0.00043 0.00129 0.00125 0.00098 0.00095 0.00000 -0.00003 0.00020 0.00017 -0.00048 -0.00059 -0.00069 -0.00080 0.00005 0.00008 -0.00006 -0.00003 0.00008 0.00015 0.00011 0.00019 -0.00005 -0.00013 -0.00008 -0.00015 -0.00002 0.00007 0.00007 -0.00002 -0.00005 -0.00008 0.00003 -0.00011 0.00002 0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00007 0.00001 0.00003 -0.00005 0.00002 0.00006 0.00000 -0.00007 -0.00003 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00016 0.00007 -0.00004 -0.00003 -0.00003 0.00006 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00021 0.00020 0.00083 0.00078 0.00077 0.00003 0.00005 -0.00037 -0.00035 -0.00037 -0.00005 0.00001 0.00001 0.00007 0.00015 -0.00001 0.00009 -0.00007 0.00002 0.00002 0.00009 0.00008 0.00008 -0.00003 0.00002 -0.00009 -0.00045 -0.00043 -0.00039 -0.00037 -0.00012 -0.00014 0.00004 0.00002 -0.00005 -0.00012 0.00007 0.00000 -0.00001 0.00006 0.00001 0.00008 0.00005 0.00005 0.00012 -0.00006 -0.00005 -0.00013 0.00009 0.00001 0.00002 0.00024 -0.00005 -0.00005 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00005 0.00001 0.00006 -0.00006 0.00000 -0.00005 0.00005 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00009 -0.00034 0.00026 0.00011 -0.00009 -0.00002 -0.00007 0.00004 -0.00002 0.00008 -0.00006 0.00003 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00016 -0.00020 0.00164 0.00156 0.00152 0.00007 -0.00002 -0.00050 -0.00048 -0.00050 -0.00015 -0.00029 -0.00039 -0.00053 0.00017 0.00012 0.00041 0.00036 0.00131 0.00127 0.00106 0.00103 0.00008 -0.00007 0.00022 0.00008 -0.00093 -0.00102 -0.00108 -0.00117 -0.00006 -0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00018 0.00018 -0.00006 -0.00007 -0.00007 -0.00007 3.44136 2.61821 2.80408 2.63828 2.80139 2.35949 2.37152 2.69568 2.66551 2.86073 2.67895 2.82532 2.66077 2.66194 2.06397 2.66887 2.06663 2.06804 2.08395 2.08369 2.07610 2.08390 2.07621 2.08404 2.00967 2.01197 2.05618 2.12754 2.09835 2.09989 2.07847 2.10483 2.08702 2.05847 2.13766 2.10050 2.07057 2.11212 2.07608 2.09324 2.11386 2.09605 2.09988 2.08726 2.17793 1.92734 2.17663 2.13928 1.95330 2.19060 1.92498 1.90686 1.82799 1.91478 1.94342 1.94409 1.92271 1.82817 1.92255 1.94223 1.90573 1.94159 -0.11496 3.07891 1.03000 -1.07602 3.12278 -0.00349 3.13668 -1.04357 -3.13388 1.05982 0.00247 -3.13789 -3.08839 0.05444 3.13230 0.00023 -0.05914 3.09198 -1.54959 1.64424 1.64394 -1.44542 -0.00179 3.14053 3.13855 -0.00232 3.13288 -0.01018 -0.00747 3.13265 -3.13582 0.00481 -0.00360 3.13702 -0.00164 3.14095 3.13921 -0.00139 0.00426 -3.13832 -3.13635 0.00426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000019 0.007158 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.557350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 14 14 14 15 15 15 8 12 14 13 15 12 13 7 8 12 9 13 10 11 16 11 17 18 19 20 21 22 23 24 1.8211 1.3855 1.4838 1.3961 1.4825 1.2487 1.2549 1.4265 1.4105 1.5137 1.4177 1.4951 1.408 1.4086 1.0922 1.4123 1.0936 1.0944 1.1028 1.1026 1.0986 1.1027 1.0987 1.1028 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 2 2 2 19 19 20 3 3 3 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 8 12 12 9 13 13 6 10 10 11 16 16 11 17 17 10 18 18 4 6 6 5 7 7 19 20 21 20 21 21 22 23 24 23 24 24 115.1468 115.2743 117.8099 121.8953 120.23 120.3148 119.0903 120.5949 119.5747 117.9421 122.481 120.3488 118.6358 121.0154 118.9496 119.9363 121.1141 120.0953 120.3161 119.5886 124.7813 110.4482 124.697 122.5658 111.9212 125.5129 110.2969 109.2526 104.737 109.7044 111.353 111.3868 110.1622 104.7445 110.1528 111.2835 109.1912 111.2455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 14 14 12 12 12 15 15 13 13 13 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 16 16 8 8 17 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 4 6 19 20 21 5 7 22 23 24 9 13 9 13 1 10 1 10 2 4 2 4 11 16 11 16 3 5 3 5 11 17 11 17 10 18 10 18 9 18 9 -6.5779 176.4199 58.9204 -61.7408 178.8348 -0.2038 179.7197 -59.7633 -179.5305 60.7521 0.1502 -179.7709 -176.9296 3.1492 179.4579 0.0064 -3.4115 177.137 -88.8597 94.135 94.1297 -82.8756 -0.1071 179.9427 179.8129 -0.1374 179.5543 -0.5249 -0.3666 179.5542 -179.6653 0.2789 -0.2053 179.7389 -0.0958 179.9611 179.8533 -0.0899 0.2479 -179.8086 -179.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.884491 0.000000 6.178735 3.852082 0.000000 3.029292 2.270605 5.170147 0.000000 5.641402 3.110990 2.264068 3.692059 0.000000 2.688852 2.332066 3.543423 2.430740 3.091239 0.000000 3.987915 2.979322 2.333418 3.536116 2.442790 1.403553 0.000000 1.714909 3.403931 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97463 1.00920 1.09211 0.92209 1.78616 1.80056 1.80223 0.22807 0.22677 0.22725 0.71938 0.90365 0.91795 0.57935 0.86362 0.94287 1.13237 0.85931 0.95122 0.87773 1.23361 1.02945 1.17337 0.43291 0.20261 0.36134 1.13235 0.85931 0.95029 0.87957 1.01245 1.21874 1.20753 0.17771 0.42567 0.39739 1.13247 0.85917 0.97674 0.84042 1.05059 1.24786 1.10758 0.30838 0.35269 0.29566 1.13245 0.85920 0.97321 0.84607 1.27063 1.06045 1.07961 0.41486 0.25579 0.30867 1.17426 0.81373 0.75386 0.41041 0.92077 0.90175 0.81282 -0.22333 -0.06110 0.18858 1.17430 0.81378 0.75688 0.44784 0.89909 0.92796 0.79950 -0.12186 -0.12738 0.20829 1.17434 0.81379 0.74669 0.68627 0.82990 0.94262 0.83507 -0.03414 0.10043 0.26094 1.17436 0.81400 0.75475 0.54188 0.95631 0.91451 0.75522 0.17017 0.04366 0.22399 1.17436 0.81405 0.75544 0.50396 0.94919 0.90892 0.76814 0.11822 0.02436 0.21860 1.17439 0.81412 0.75790 0.51287 0.91703 0.95051 0.75190 -0.05893 0.15271 0.23369 1.17448 0.81376 0.79865 0.25072 0.78435 0.91420 0.80007 0.15549 0.08311 0.10016 1.17450 0.81376 0.80146 0.25212 0.86887 0.83624 0.78751 0.08986 0.13254 0.11115 1.17433 0.81432 0.75378 0.66643 0.98974 0.67539 0.98514 0.19546 0.05022 0.19948 1.17433 0.81432 0.75436 0.66168 0.73747 0.92431 0.98749 0.09022 0.16272 0.19443 0.51226 0.22307 0.51222 0.22542 0.51585 0.24118 0.51133 0.24071 0.51297 0.23831 0.51533 0.25365 0.51260 0.24424 0.51492 0.25072 0.51377 0.24535 -2.6823 1.7713 2.5130 4.0801 -84.7308 -77.2780 -99.1904 3.5454 0.7504 -7.3795 2.3356 9.7884 -12.1240 3.5454 0.7504 -7.3795 -133.3796 -1.6175 -1.2432 -15.4977 9.2047 14.3965 -27.7564 -2.4488 18.4834 0.1896 -2316.2483 -1433.3672 -264.0730 -47.6060 13.4226 -51.8421 -15.0971 36.4491 8.0694 -687.4245 -480.9181 -342.1479 -15.8943 27.2120 -23.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603198 0.000000 6.491201 4.768992 0.000000 3.524244 2.335033 4.953484 0.000000 5.547322 2.986889 2.325974 3.131528 0.000000 2.800244 2.382476 3.715350 2.449952 2.926303 0.000000 4.116605 3.264949 2.396499 3.401420 2.447436 1.426483 0.000000 1.821063 3.275824 4.824501 3.292559 4.332124 1.410517 2.429370 0.000000 4.620976 4.532043 2.738924 4.666813 3.701649 2.467006 1.417665 2.800216 0.000000 2.775181 4.541668 5.022169 4.590738 5.157209 2.470838 2.833115 1.407993 2.444181 0.000000 4.094418 5.050187 4.147292 5.148748 4.894679 2.849458 2.451939 2.429427 1.408631 1.412312 0.000000 3.084987 1.385471 4.341759 1.248654 2.678523 1.513706 2.570593 2.535902 3.865866 3.847297 4.361923 0.000000 5.316483 3.438688 1.396148 3.605614 1.254908 2.518746 1.495121 3.798391 2.530365 4.328223 3.823227 2.954122 0.000000 4.614686 1.483790 5.762837 2.750004 3.641637 3.754260 4.592889 4.633744 5.930979 5.961697 6.509023 2.422458 4.458724 0.000000 7.745906 5.532720 1.482458 5.716011 2.719326 4.946026 3.759456 6.172807 4.220889 6.480727 5.628903 5.250797 2.431925 6.240261 0.000000 5.713095 5.336328 2.344045 5.491575 3.976288 3.446403 2.164882 3.892232 1.092187 3.440490 2.182334 4.732919 2.721932 6.676330 3.740605 0.000000 2.883854 5.351289 6.089754 5.377595 6.229160 3.452522 3.926588 2.171465 3.441906 1.093611 2.187887 4.706966 5.421655 6.725316 7.556655 4.356231 0.000000 4.947382 6.118763 4.781198 6.220644 5.849352 3.943810 3.445108 3.421633 2.176725 2.172228 1.094362 5.456088 4.705079 7.585925 6.231201 2.523817 2.517841 0.000000 4.377045 2.133763 6.575360 2.681785 4.438286 4.122775 5.176296 4.785039 6.487795 6.176654 6.909682 2.707538 5.215982 1.102773 7.121268 7.323428 6.827738 7.991332 0.000000 5.375443 2.120474 5.448106 2.784194 3.173752 4.078595 4.677976 5.170639 6.079668 6.467346 6.847265 2.711997 4.216139 1.102645 5.702124 6.705868 7.324368 7.926649 1.803303 0.000000 5.183940 2.058630 6.253782 3.811909 4.266493 4.439491 5.199087 5.240965 6.465297 6.497237 7.025592 3.301240 5.041217 1.098622 6.670095 7.171548 7.222819 8.066600 1.818061 1.818322 0.000000 7.904084 5.677007 2.130884 5.476361 2.695550 5.147739 4.102076 6.428382 4.721537 6.855699 6.107879 5.252619 2.719217 6.227026 1.102745 4.351158 7.936135 6.769415 7.020510 5.551480 6.778393 0.000000 8.544173 6.530576 2.057630 6.719341 3.785622 5.757630 4.453599 6.880022 4.604496 6.996660 5.974471 6.228133 3.311572 7.302656 1.098680 3.887629 8.036347 6.406967 8.191546 6.791840 7.697864 1.817333 0.000000 7.905355 5.286795 2.130822 5.837456 2.706297 5.154055 4.109362 6.433614 4.728792 6.860371 6.113961 5.281439 2.726299 5.857023 1.102819 4.358931 7.939314 6.775571 6.827605 5.304898 6.133642 1.797718 1.816981 0.000000 0.7060511 0.4411356 0.2908236 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5747 LenP2D= 19043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.16039904756 -1146.04902252005 0.111376527507 -1146.33292291699 -0.283900396941 -1146.35680437807 -0.023881461073 -1146.46071805514 -0.103913677072 -1146.46652481091 -0.005806755777 -1146.46707163445 -0.000546823540 -1146.46718260194 -0.000110967484 -1146.46719394884 -0.000011346897 -1146.46719605363 -0.000002104798 -1146.46727752595 -0.000081472313 -1146.46727780775 -0.000000281804 -1146.46727772934 0.000000078412 -1146.46727787976 -0.000000150420 -1146.46727788524 -0.000000005482 -1146.46727788578 -0.000000000545 -1146.46727788585 -0.000000000071 -1146.46727788587 -0.000000000011 -1146.46727789 18 1.143044202497e+03 -4.911890370958e+03 1.516310253185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05531448e+00 6.96882841e-01 9.88676732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.048287124 -0.014119961 0.003079436 -0.010204828 0.009077792 0.012450076 0.001966907 0.014839365 0.011520175 0.036363978 -0.029916471 -0.050868981 -0.002503389 -0.055367293 -0.044938165 0.005462890 -0.001884872 -0.006201231 -0.005828631 -0.005839116 -0.000513898 -0.026662045 0.013474370 -0.002743469 -0.009172586 0.007333404 0.001300104 0.006959034 0.005259335 0.000922577 -0.003835992 0.010175776 0.000418757 -0.033962804 0.026634874 0.035942235 0.011383915 0.045676245 0.034631799 -0.002384857 -0.003138603 0.006013895 -0.004797412 0.003708557 0.003540961 0.000164315 -0.000833562 -0.000084428 0.001559449 0.000198269 0.000407547 0.000180468 0.002063762 -0.000087258 0.003437647 -0.003845708 -0.001152719 -0.001936838 -0.005531773 -0.002878867 -0.000712288 -0.006945337 0.001359945 -0.004439931 -0.002402235 -0.003863057 -0.006403980 -0.002698014 0.000872534 -0.002920148 -0.005918802 0.000872035 0.055367293 0.017257776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.48662473955 -1146.48664185601 -0.000017116459 -1146.48664181815 0.000000037864 -1146.48664189187 -0.000000073721 -1146.48664191851 -0.000000026641 -1146.48664192350 -0.000000004995 -1146.48664192365 -0.000000000147 -1146.48664192367 -0.000000000015 -1146.48664192367 -0.000000000003 -1146.48664192 9 1.142055841539e+03 -4.872169828236e+03 1.497189018349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97492 1.00966 1.09262 0.92642 1.78510 1.79980 1.80242 0.22866 0.22729 0.22759 0.69899 0.88826 0.91626 0.62475 0.88915 0.96390 1.13243 0.85924 0.95593 0.88677 1.25579 1.01317 1.14144 0.46673 0.20458 0.32510 1.13239 0.85929 0.95030 0.89579 0.96899 1.18825 1.25920 0.15991 0.39967 0.47426 1.13256 0.85911 0.98014 0.86017 1.01740 1.24979 1.10095 0.36627 0.37974 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0.24311 0.51283 0.25178 0.50948 0.24530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.023598 -0.241183 -0.288058 -0.204523 -0.241641 0.383726 0.094198 -0.276121 -0.337256 -0.223304 -0.207687 0.131657 0.186240 -0.500293 -0.499767 0.282345 0.264341 0.242816 0.244376 0.254233 0.231177 0.247719 0.235389 0.245214 0.00000 -1.01037391e+00 9.07043239e-01 8.17123091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5681 2.3055 2.0769 4.0279 -80.3870 -78.2415 -99.0758 0.7960 1.4052 -5.2807 5.5145 7.6599 -13.1744 0.7960 1.4052 -5.2807 -139.5683 2.0303 -7.1132 3.5389 5.0826 0.0822 -29.6385 0.3161 18.6698 -4.3968 -2341.7528 -1474.5819 -247.7257 15.6784 26.9735 -12.1533 -27.2559 47.7283 -4.0814 -710.4509 -496.2117 -353.9461 4.0945 30.7547 7.9901 0 -1146.4866419 4.279E-9 3.495E-5 4.0998654,5.6949697,-9.794835,0.5918388,1.0447135,-3.9260937 C01 [X(C10H9Cl1O4)] -1.0103739 0.9070432 0.8171231 @ 0.000019325 -0.000002680 -0.000004776 -0.000000063 0.000057119 0.000036742 0.000017984 -0.000013522 -0.000006966 -0.000004186 0.000035394 0.000100551 0.000014829 -0.000080242 -0.000005139 -0.000044691 0.000059266 0.000050009 -0.000012827 0.000019137 0.000001061 0.000005161 -0.000010731 0.000007068 0.000009264 -0.000030096 0.000003770 -0.000015767 0.000015198 0.000000842 0.000010457 0.000002536 -0.000002687 0.000017425 -0.000104862 -0.000179043 -0.000014787 0.000083318 0.000002520 -0.000006843 -0.000046905 -0.000009339 0.000018771 0.000017271 0.000002285 -0.000010994 0.000004296 -0.000004562 0.000002443 -0.000000245 0.000002680 -0.000005021 -0.000001577 0.000002916 0.000006093 0.000004852 0.000007292 0.000002036 0.000002101 0.000002729 0.000000705 0.000000520 0.000001610 -0.000003058 -0.000002055 -0.000003908 -0.000004220 -0.000002831 -0.000002746 -0.000002036 -0.000005261 -0.000002910 219.55759999999992 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000247592 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15621.inp" -scrdir="/scratch/" chk=000247592-Freq.chk nprocshared=4 mem=7GB #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 000247592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000038 0.010397 0.002986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.171541e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.4382908070 176 408 176 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603198 0.000000 6.491201 4.768991 0.000000 3.524244 2.335034 4.953484 0.000000 5.547322 2.986889 2.325974 3.131528 0.000000 2.800245 2.382475 3.715350 2.449953 2.926302 0.000000 4.116606 3.264949 2.396498 3.401420 2.447435 1.426483 0.000000 1.821063 3.275824 4.824501 3.292560 4.332124 1.410517 2.429371 0.000000 4.620976 4.532043 2.738924 4.666814 3.701649 2.467006 1.417666 2.800216 0.000000 2.775181 4.541668 5.022169 4.590739 5.157209 2.470839 2.833116 1.407993 2.444181 0.000000 4.094418 5.050187 4.147292 5.148748 4.894679 2.849458 2.451940 2.429428 1.408631 1.412312 0.000000 3.084986 1.385471 4.341759 1.248655 2.678522 1.513706 2.570593 2.535902 3.865866 3.847297 4.361923 0.000000 5.316482 3.438687 1.396148 3.605614 1.254908 2.518746 1.495120 3.798391 2.530364 4.328223 3.823227 2.954122 0.000000 4.614686 1.483790 5.762837 2.750005 3.641637 3.754261 4.592889 4.633744 5.930979 5.961697 6.509024 2.422458 4.458724 0.000000 7.745906 5.532720 1.482458 5.716012 2.719327 4.946026 3.759456 6.172807 4.220889 6.480728 5.628903 5.250798 2.431926 6.240261 0.000000 5.713095 5.336327 2.344045 5.491576 3.976288 3.446402 2.164882 3.892232 1.092187 3.440490 2.182334 4.732919 2.721931 6.676330 3.740605 0.000000 2.883854 5.351288 6.089754 5.377595 6.229160 3.452522 3.926589 2.171465 3.441906 1.093611 2.187888 4.706966 5.421655 6.725316 7.556655 4.356232 0.000000 4.947382 6.118763 4.781198 6.220644 5.849352 3.943810 3.445109 3.421633 2.176725 2.172228 1.094362 5.456088 4.705079 7.585925 6.231201 2.523817 2.517842 0.000000 4.377045 2.133763 6.575359 2.681785 4.438285 4.122775 5.176296 4.785039 6.487795 6.176654 6.909682 2.707538 5.215981 1.102773 7.121268 7.323428 6.827737 7.991332 0.000000 5.375444 2.120474 5.448106 2.784195 3.173751 4.078595 4.677976 5.170640 6.079668 6.467347 6.847265 2.711998 4.216138 1.102646 5.702125 6.705868 7.324368 7.926649 1.803304 0.000000 5.183940 2.058630 6.253782 3.811910 4.266493 4.439491 5.199087 5.240965 6.465297 6.497238 7.025593 3.301240 5.041217 1.098622 6.670095 7.171548 7.222819 8.066600 1.818061 1.818322 0.000000 7.904084 5.677008 2.130884 5.476361 2.695550 5.147739 4.102075 6.428382 4.721537 6.855699 6.107879 5.252620 2.719217 6.227027 1.102745 4.351158 7.936135 6.769415 7.020510 5.551480 6.778394 0.000000 8.544173 6.530576 2.057630 6.719342 3.785623 5.757630 4.453598 6.880022 4.604496 6.996660 5.974471 6.228134 3.311572 7.302656 1.098680 3.887629 8.036347 6.406967 8.191546 6.791840 7.697865 1.817333 0.000000 7.905355 5.286795 2.130822 5.837456 2.706298 5.154055 4.109362 6.433614 4.728792 6.860372 6.113961 5.281439 2.726300 5.857024 1.102819 4.358931 7.939314 6.775571 6.827605 5.304897 6.133642 1.797718 1.816981 0.000000 C10H9ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,9,10,7,8,6,13,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s2;s3;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7060511 0.4411356 0.2908236 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= 6328 NPrTT= 32219 LenC2= 5747 LenP2D= 19043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.18557590446 -1145.92019394596 0.265381958507 -1146.32374536937 -0.403551423409 -1146.37707321949 -0.053327850128 -1146.47619918456 -0.099125965067 -1146.48502526450 -0.008826079941 -1146.48616369951 -0.001138435007 -1146.48650918955 -0.000345490037 -1146.48656784473 -0.000058655179 -1146.48657342411 -0.000005579389 -1146.48664266424 -0.000069240125 -1146.48664257408 0.000000090160 -1146.48664281021 -0.000000236134 -1146.48664297213 -0.000000161916 -1146.48664300493 -0.000000032801 -1146.48664300767 -0.000000002742 -1146.48664300778 -0.000000000104 -1146.48664300776 0.000000000015 -1146.48664300777 -0.000000000005 -1146.48664301 19 1.142055850269e+03 -4.872169823030e+03 1.497189038946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 3.05D+02 9.07D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 1.58D+02 4.14D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 8.52D-01 1.27D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 3.65D-04 2.75D-03. 62 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 9.60D-08 3.58D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 9.23D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 1.68D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.695 1.191 153.447 1.622 4.747 73.252 293.573 10.064 296.582 8.038 25.212 138.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.300S 2018-01-25T23:11:41.000+01:00 -100.71400 -18.82067 -18.80614 -18.77334 -18.76119 -10.04363 -10.03607 -9.98739 -9.96043 -9.95648 -9.95415 -9.94458 -9.94141 -9.93666 -9.93387 -9.19296 -7.01890 -7.00490 -7.00452 -1.02211 -1.00887 -0.94327 -0.93172 -0.83150 -0.78087 -0.73054 -0.70486 -0.66697 -0.65771 -0.60308 -0.58005 -0.53181 -0.51739 -0.48714 -0.46752 -0.45224 -0.43714 -0.43541 -0.42456 -0.40985 -0.40821 -0.40202 -0.38771 -0.37954 -0.37690 -0.35704 -0.35441 -0.34988 -0.33724 -0.31716 -0.30296 -0.30129 -0.27854 -0.27107 -0.26074 -0.25316 -0.24160 -0.23988 -0.22571 -0.10411 -0.06641 -0.04606 -0.02729 -0.01403 0.03333 0.05030 0.08304 0.08719 0.10108 0.10325 0.12224 0.13870 0.14876 0.15673 0.16410 0.17305 0.17511 0.18331 0.18695 0.20546 0.21608 0.21816 0.22749 0.24014 0.24332 0.25431 0.25639 0.26163 0.27832 0.28173 0.28831 0.29534 0.30103 0.31442 0.32724 0.34023 0.35080 0.36069 0.36401 0.36690 0.37126 0.38483 0.39528 0.40122 0.42305 0.43879 0.44638 0.45468 0.46706 0.49392 0.51157 0.52567 0.54352 0.55330 0.58878 0.59736 0.62431 0.64210 0.65595 0.66099 0.69970 0.71306 0.73339 0.73698 0.75380 0.75768 0.77384 0.80046 0.81887 0.82957 0.84306 0.86007 0.87260 0.91026 0.91798 0.93816 0.95713 0.99829 1.01799 1.03351 1.04101 1.05539 1.06684 1.07217 1.09854 1.13561 1.15359 1.19153 1.20408 1.22413 1.25012 1.28968 1.43550 1.66770 1.68319 1.72346 1.78837 5.87887 5.90400 5.92529 8.84741 22.24154 22.48707 22.49772 22.51090 22.52677 22.55205 22.58141 22.64314 22.68083 22.76933 41.49421 41.51738 41.53835 41.55870 217.75452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.023556 -0.241177 -0.288060 -0.204546 -0.241666 0.383710 0.094222 -0.276187 -0.337271 -0.223258 -0.207690 0.131691 0.186250 -0.500306 -0.499745 0.282355 0.264325 0.242815 0.244378 0.254225 0.231181 0.247716 0.235383 0.245210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O O C C C C C C C C C C -0.023556 -0.241177 -0.288060 -0.204546 -0.241666 0.383710 0.094222 -0.276187 -0.054916 0.041067 0.035125 0.131691 0.186250 0.229478 0.228565 0.00000 -1.06090636e+00 -8.61971809e-01 -8.01769420e-01 1.67695484e+02 1.19087623e+00 1.53447327e+02 1.62202518e+00 4.74703026e+00 7.32520209e+01 -6.6489 -0.0017 -0.0013 -0.0011 4.0437 9.6407 25.1877 52.5075 66.1871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1592 52.4924 66.1852 90.5240 101.8878 118.1574 125.4732 138.9286 160.1896 198.4415 205.9148 249.8669 266.0672 282.5274 322.2883 366.1887 396.3677 408.0410 490.3815 507.6853 560.0103 671.6628 690.4496 695.0893 704.8819 748.0870 779.9128 794.3689 811.7903 911.9325 931.2403 936.0602 993.6103 1037.9854 1079.5315 1097.0673 1111.2591 1115.3806 1149.4274 1152.4401 1153.2392 1196.8049 1236.3517 1255.6942 1371.7103 1415.7163 1422.0518 1427.5741 1447.0561 1451.9243 1452.7197 1462.5624 1463.3603 1565.1185 1596.5081 1623.5968 1636.4854 3006.5661 3006.7999 3109.4823 3112.0267 3152.1495 3152.2967 3152.5520 3174.6704 3190.2459 5.8251 6.0955 3.4196 1.1795 3.1623 1.2001 4.5448 6.6778 5.9827 5.6339 4.8572 6.1626 6.4480 5.5638 4.8704 5.9731 9.4200 7.1188 5.4813 7.7615 3.8711 6.5469 7.9752 8.5752 7.5325 2.7705 3.9958 6.9161 2.0311 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