Gaussian 09 GINC-KIMIK2063 CBGUSER 000222368 EM64L-G09RevD.01 30-Nov-2017 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 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5552.inp" -scrdir="/scratch/" chk=000222368.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 000222368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 12 12 5 11 11 6 7 10 6 8 13 9 14 9 15 16 17 18 19 12 20 21 1.7644 1.4035 1.3896 1.1963 1.4071 1.4031 1.4926 1.391 1.4044 1.0918 1.3999 1.0874 1.394 1.086 1.0905 1.1007 1.1007 1.0975 1.5079 1.1129 1.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 6 4 4 5 4 4 9 5 5 9 7 7 8 4 4 4 17 17 18 2 2 3 1 1 1 11 11 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 10 10 6 8 8 5 13 13 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 3 12 12 11 20 21 20 21 21 124.4349 119.9069 119.2637 120.8294 125.0719 111.7173 123.2108 118.0865 120.4435 121.4699 120.4074 120.017 119.5755 117.6098 120.3676 122.0227 120.7785 119.6842 119.5373 111.2059 111.204 113.0456 106.8188 107.1209 107.1226 124.9435 105.2254 129.8311 108.7856 109.6388 109.6388 110.9162 110.9146 106.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 8 8 2 2 6 6 4 4 14 14 5 5 15 15 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 6 8 3 12 5 13 5 13 9 14 9 14 17 18 19 17 18 19 4 13 4 13 9 15 9 15 8 16 8 16 7 16 7 16 1 20 21 1 20 21 0.0077 -179.9936 0.0029 -179.9978 0.0012 -179.9968 -179.9976 0.0044 0.0004 -179.9988 179.9993 0.0001 -59.4295 59.4797 -179.9745 120.5717 -120.5192 0.0267 179.9964 -0.0057 -0.0022 179.9958 -179.9973 0.0023 0.0015 -179.9989 -0.0012 179.9971 179.998 -0.0037 0.0002 -179.998 -179.9993 0.0024 179.9891 59.3224 -59.3451 -0.0116 -120.6784 120.6542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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= 22433 LenC2= 4061 LenP2D= 13880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.66D-04 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 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00849 0.01558 0.01641 0.01804 0.02021 0.02046 0.02067 0.02079 0.02095 0.02115 0.02133 0.02146 0.04462 0.05690 0.07171 0.07195 0.07280 0.13886 0.15651 0.16000 0.16000 0.16001 0.16002 0.16030 0.16087 0.16399 0.20484 0.21990 0.22787 0.23509 0.24434 0.24987 0.25003 0.25837 0.27297 0.31830 0.32319 0.32752 0.33441 0.33610 0.33803 0.34051 0.34556 0.34769 0.35158 0.35312 0.39844 0.40861 0.41432 0.42666 0.45077 0.45730 0.46327 0.47179 0.60387 0.96773 RFO step: Lambda=-6.82708901D-08. 1 2 0.00062138 0.00000038 0.00000042 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.50568 2.71618 2.65366 2.34454 2.68580 2.67612 2.87109 2.66582 2.66853 2.06244 2.67422 2.07090 2.66146 2.06681 2.06959 2.08973 2.08973 2.08460 2.88691 2.07915 2.07931 2.19113 2.08243 2.08597 2.11479 2.18421 1.96980 2.12917 2.07801 2.10027 2.10491 2.10598 2.08593 2.09128 2.06981 2.08518 2.12820 2.10097 2.09540 2.08681 1.94055 1.94075 1.94557 1.86776 1.88305 1.88293 2.20871 1.84184 2.23264 1.95704 1.87902 1.87879 1.91967 1.91913 1.90899 0.00067 -3.14045 -0.00231 3.13849 -0.00004 3.14158 3.14149 -0.00008 -0.00003 -3.14134 -3.14156 0.00032 -1.04262 1.03673 3.13864 2.09890 -2.10493 -0.00302 -3.14096 0.00061 0.00012 -3.14149 3.14100 -0.00038 -0.00013 -3.14152 0.00002 -3.14150 3.14132 -0.00020 0.00006 3.14158 3.14144 -0.00022 3.13318 1.04292 -1.06040 -0.00922 -2.09948 2.08038 -0.00006 0.00003 -0.00002 0.00008 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00007 0.00003 -0.00003 0.00000 0.00008 0.00006 0.00003 0.00005 0.00009 0.00002 0.00011 0.00003 0.00006 0.00003 0.00003 0.00006 0.00006 0.00003 0.00001 0.00004 0.00005 0.00006 -0.00003 -0.00001 0.00003 -0.00005 0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00007 -0.00002 -0.00005 -0.00004 -0.00004 0.00020 -0.00014 -0.00005 0.00006 0.00003 0.00003 0.00000 0.00001 -0.00013 0.00004 0.00003 -0.00002 -0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00011 -0.00008 -0.00010 -0.00011 -0.00008 -0.00009 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00015 -0.00023 -0.00007 -0.00023 -0.00031 -0.00016 -0.00010 0.00007 -0.00009 0.00004 0.00003 -0.00005 -0.00012 -0.00005 -0.00007 0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00014 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00017 0.00012 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00006 0.00007 -0.00013 0.00012 0.00005 -0.00003 0.00001 -0.00005 -0.00011 0.00035 0.00032 -0.00023 -0.00037 0.00001 -0.00003 -0.00004 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00067 -0.00068 -0.00065 -0.00071 -0.00073 -0.00069 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00126 -0.00141 -0.00125 -0.00140 -0.00155 -0.00139 -0.00017 0.00009 -0.00012 0.00004 0.00011 0.00001 -0.00010 -0.00001 0.00002 0.00004 0.00010 0.00005 0.00001 0.00005 0.00002 0.00009 0.00008 0.00009 0.00016 0.00004 0.00006 0.00003 -0.00007 0.00001 0.00006 -0.00022 0.00018 0.00004 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00003 -0.00004 -0.00004 0.00009 0.00002 -0.00001 -0.00001 0.00008 0.00011 -0.00003 -0.00009 -0.00006 -0.00003 0.00025 -0.00007 -0.00018 0.00018 0.00009 0.00000 0.00001 -0.00005 -0.00024 0.00040 0.00035 -0.00025 -0.00047 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 0.00002 0.00005 0.00006 -0.00078 -0.00076 -0.00074 -0.00082 -0.00081 -0.00079 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00141 -0.00165 -0.00132 -0.00163 -0.00186 -0.00154 3.50551 2.71627 2.65354 2.34458 2.68591 2.67613 2.87100 2.66581 2.66856 2.06248 2.67432 2.07095 2.66146 2.06686 2.06961 2.08982 2.08981 2.08469 2.88706 2.07919 2.07937 2.19116 2.08236 2.08598 2.11484 2.18400 1.96998 2.12921 2.07804 2.10022 2.10493 2.10600 2.08587 2.09131 2.06976 2.08514 2.12828 2.10100 2.09539 2.08680 1.94063 1.94086 1.94554 1.86768 1.88299 1.88290 2.20896 1.84177 2.23246 1.95722 1.87911 1.87879 1.91968 1.91909 1.90875 0.00107 -3.14009 -0.00256 3.13802 -0.00005 3.14154 3.14144 -0.00016 -0.00003 -3.14132 -3.14151 0.00039 -1.04340 1.03596 3.13789 2.09808 -2.10574 -0.00381 -3.14099 0.00061 0.00014 -3.14145 3.14103 -0.00036 -0.00015 -3.14154 0.00002 -3.14149 3.14131 -0.00019 0.00007 3.14157 3.14145 -0.00023 3.13177 1.04127 -1.06172 -0.01085 -2.10134 2.07884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000020 0.003075 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023535e-07 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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 12 12 5 11 11 6 7 10 6 8 13 9 14 9 15 16 17 18 19 12 20 21 1.8551 1.4373 1.4043 1.2407 1.4213 1.4161 1.5193 1.4107 1.4121 1.0914 1.4151 1.0959 1.4084 1.0937 1.0952 1.1058 1.1058 1.1031 1.5277 1.1002 1.1003 -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|-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 5 6 6 7 2 2 6 4 4 5 4 4 9 5 5 9 7 7 8 4 4 4 17 17 18 2 2 3 1 1 1 11 11 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 10 10 6 8 8 5 13 13 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 3 12 12 11 20 21 20 21 21 125.5425 119.3144 119.5172 121.1684 125.1462 112.8612 121.9925 119.0612 120.3366 120.6023 120.6638 119.5148 119.8214 118.5912 119.472 121.9368 120.3769 120.0574 119.5657 111.1853 111.1969 111.4729 107.015 107.8909 107.8841 126.5495 105.5295 127.921 112.1301 107.6601 107.6467 109.9888 109.9583 109.3773 -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|-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 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 11 11 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 8 8 2 2 6 6 4 4 14 14 5 5 15 15 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 6 8 3 12 5 13 5 13 9 14 9 14 17 18 19 17 18 19 4 13 4 13 9 15 9 15 8 16 8 16 7 16 7 16 1 20 21 1 20 0.0386 -179.9342 -0.1324 179.8222 -0.0022 179.9992 179.994 -0.0046 -0.0019 -179.9853 -179.998 0.0186 -59.7379 59.4 179.8306 120.2582 -120.6039 -0.1733 -179.9635 0.0351 0.007 -179.9944 179.9662 -0.022 -0.0076 -179.9958 0.0012 -179.9947 179.9846 -0.0113 0.0034 179.9994 179.9913 -0.0127 179.5179 59.7548 -60.7565 -0.5283 -120.2914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.876342 0.000000 2.940022 2.294919 0.000000 6.978290 3.727159 4.171160 0.000000 5.123233 1.403525 2.873957 2.399540 0.000000 5.572154 2.479619 2.803900 1.407065 1.391033 0.000000 7.808650 4.158629 5.201507 1.403116 2.761574 2.432547 0.000000 6.199065 2.323989 4.240505 2.823481 1.404393 2.459126 2.429067 0.000000 7.470160 3.612660 5.224138 2.432467 2.393800 2.813257 1.399919 1.394029 0.000000 7.778981 4.980192 4.847436 1.492648 3.767079 2.502231 2.518607 4.316125 3.804025 0.000000 2.664602 1.389648 1.196304 4.388887 2.471193 2.988633 5.146456 3.653122 4.847994 5.366627 0.000000 1.764367 2.303332 2.452679 5.817810 3.671238 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22405 0.97380 1.01190 1.08662 0.91523 1.79381 1.79116 1.80356 0.22794 0.22803 0.22736 0.81102 0.77931 0.93287 0.76570 0.68448 0.96708 1.13226 0.85939 0.94333 0.88140 1.02878 1.19694 1.24198 0.18993 0.33946 0.46892 1.13246 0.85919 0.97780 0.83111 1.29813 1.10495 1.00944 0.38758 0.20704 0.35446 1.17440 0.81397 0.76084 0.36876 0.91644 0.91946 0.75174 -0.23617 -0.16588 0.20064 1.17443 0.81396 0.77790 0.27458 0.73149 0.98278 0.83716 -0.04977 -0.11903 0.20117 1.17428 0.81399 0.74549 0.57014 0.92530 0.94220 0.78997 0.04746 0.21918 0.24050 1.17436 0.81405 0.75188 0.54369 0.93891 0.91337 0.77933 0.21350 0.08695 0.24663 1.17432 0.81409 0.75025 0.54770 0.93174 0.92141 0.79011 0.09567 0.15663 0.24274 1.17439 0.81413 0.75768 0.49864 0.92194 0.94203 0.75587 -0.02724 0.10380 0.23472 1.17416 0.81429 0.72424 0.72730 0.92128 0.90085 0.92935 0.22268 0.17700 0.22646 1.17454 0.81401 0.80795 0.17733 0.88922 0.84268 0.74992 0.00682 0.09486 0.13779 1.17425 0.81411 0.72321 0.84272 0.82057 0.86953 0.98700 0.10404 0.12669 0.27644 0.50575 0.19019 0.51985 0.23875 0.51491 0.22241 0.51842 0.24942 0.50954 0.25427 0.50954 0.25426 0.51356 0.26087 0.49833 0.20867 0.49833 0.20867 -1.8342 2.3379 -0.0180 2.9716 -74.3358 -76.1162 -77.9255 9.0524 0.9634 1.5989 1.7900 0.0096 -1.7996 9.0524 0.9634 1.5989 -136.2114 75.0962 -36.3150 -47.8867 46.6849 -19.1410 -17.4725 17.0008 -13.3223 2.2694 -3616.4643 -764.4604 -149.5983 303.7924 -204.2121 221.7398 10.8425 -195.7589 6.9599 -715.5926 -628.3861 -160.9415 14.5198 -69.8785 86.1394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025750 0.000000 3.079221 2.363526 0.000000 7.227656 3.797492 4.304971 0.000000 5.322025 1.437339 2.983646 2.440871 0.000000 5.807269 2.527940 2.928017 1.421267 1.410691 0.000000 8.051389 4.231769 5.343402 1.416143 2.799847 2.448738 0.000000 6.397190 2.374264 4.358472 2.849570 1.412127 2.468803 2.449873 0.000000 7.694174 3.681388 5.365049 2.460119 2.425113 2.833801 1.415136 1.408384 0.000000 8.047344 5.068141 4.982697 1.519317 3.831497 2.540882 2.557518 4.368857 3.858437 0.000000 2.812573 1.404254 1.240675 4.481167 2.526753 3.065747 5.239613 3.718184 4.934527 5.474208 0.000000 1.855129 2.335482 2.490539 5.926810 3.740780 4.532692 6.537776 4.652766 6.004076 6.988856 1.527687 0.000000 5.299877 2.803662 2.242760 2.185878 2.179165 1.091395 3.441661 3.454731 3.925156 2.747480 2.804100 4.331631 0.000000 9.131803 5.326975 6.365961 2.176118 3.895715 3.441130 1.095871 3.439754 2.178525 2.764138 6.322569 7.633190 4.348044 0.000000 6.363952 2.536106 4.820001 3.942961 2.170262 3.448726 3.452834 1.093708 2.193033 5.462144 3.937884 4.528389 4.342543 4.358939 0.000000 8.566169 4.543023 6.396065 3.450478 3.419844 3.928976 2.180491 2.169123 1.095178 4.736376 5.869227 6.809573 5.020334 2.508651 2.527439 0.000000 7.952450 5.290500 4.904081 2.178426 4.186984 2.857905 3.289843 4.876326 4.504187 1.105837 5.524836 7.035865 2.800250 3.533727 5.946344 5.409123 0.000000 7.947359 5.288622 4.900212 2.178571 4.185696 2.855815 3.291946 4.876530 4.505791 1.105837 5.522253 7.034459 2.796273 3.536936 5.946567 5.411379 1.778042 0.000000 9.113460 5.951988 6.062082 2.179962 4.620097 3.464794 2.662508 4.886440 4.074803 1.103124 6.486056 7.983459 3.819996 2.406943 5.965655 4.760603 1.785851 1.785773 0.000000 2.427022 2.586050 3.186982 6.237221 3.966938 4.899472 6.716141 4.687862 6.058159 7.379943 2.166447 1.100241 4.826442 7.801809 4.418725 6.777917 7.577662 7.364181 8.330483 0.000000 2.426893 2.593829 3.181408 6.237695 3.972123 4.899761 6.719673 4.696713 6.065235 7.377528 2.166121 1.100325 4.823452 7.805065 4.431339 6.786621 7.359801 7.573783 8.329442 1.795713 0.000000 2.0879299 0.3341436 0.2891070 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= 140 140 140 141 141 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= 22433 LenC2= 4039 LenP2D= 13752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.25D-04 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= 140 140 140 140 140 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.892509161843 -957.862903279210 0.029605882633 -958.034360625669 -0.171457346459 -958.030986003846 0.003374621823 -958.109831716345 -0.078845712500 -958.129878752066 -0.020047035721 -958.130763376102 -0.000884624036 -958.130918434007 -0.000155057905 -958.130923965122 -0.000005531115 -958.131019202482 -0.000095237360 -958.131019119584 0.000000082898 -958.131019348210 -0.000000228626 -958.131019483374 -0.000000135164 -958.131019529117 -0.000000045743 -958.131019530469 -0.000000001352 -958.131019530520 -0.000000000050 -958.131019530519 0.000000000000 -958.131019531 17 9.551690981032e+02 -3.718674121049e+03 1.073925315515e+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. -7.21622088e-01 9.19817600e-01 -7.09275622e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033448775 -0.026119037 0.001754504 0.010361353 0.010431770 0.002141858 -0.011119015 -0.070744206 -0.007402815 -0.004548747 0.000297847 -0.000540462 0.003186431 0.010462483 0.001317021 -0.001992971 -0.010709252 -0.001154303 -0.004800342 -0.000838264 -0.000669971 -0.002480831 -0.000387757 -0.000323671 -0.004756988 0.012679162 0.000511822 -0.005890658 -0.011797343 -0.001730348 0.007901287 0.063454854 0.006383088 -0.006090659 0.028422674 0.001705977 -0.001355622 0.001555106 -0.000027531 -0.005579726 -0.000638188 -0.000712222 0.003738198 0.003047941 0.000707717 -0.001583588 0.003229106 0.000090550 0.001350633 -0.002431471 -0.002737778 0.000710511 -0.002901962 0.002529413 -0.003459739 0.002486405 -0.000183435 -0.002938977 -0.004333378 -0.005651485 -0.004099325 -0.005166489 0.003992072 0.070744206 0.014408816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.142042240367 -958.142089229198 -0.000046988831 -958.142089281593 -0.000000052394 -958.142153763922 -0.000064482329 -958.142152489372 0.000001274551 -958.142154110977 -0.000001621606 -958.142154088392 0.000000022585 -958.142154118088 -0.000000029696 -958.142154118235 -0.000000000147 -958.142154118319 -0.000000000084 -958.142154118306 0.000000000013 -958.142154118 11 9.544433068677e+02 -3.686610789443e+03 1.058345625313e+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. (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 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 -100.701438 -18.835111 -18.786724 -10.058680 -9.983510 -9.980352 -9.928576 -9.919258 -9.917787 -9.912877 -9.912091 -9.898055 -9.180017 -7.006596 -6.991629 -6.991524 -1.034628 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1.250724 1.273590 1.354980 1.442606 1.641196 1.694319 5.888653 5.899806 5.909822 8.656285 22.277150 22.353499 22.527346 22.543878 22.557946 22.620176 22.649965 22.679981 22.769816 41.489272 41.509269 217.530215 137.017125 29.115003 29.116583 15.957867 15.957332 15.956051 15.956466 15.955907 15.954583 15.953425 15.955140 15.955939 21.398418 20.478779 20.498297 20.498383 2.518146 2.815029 1.808903 2.140701 1.756998 1.728256 2.002756 1.518468 1.867887 1.516227 1.641300 1.537204 1.182899 1.188856 1.756628 1.904393 1.354770 1.418470 2.054739 1.040819 1.285692 1.609402 1.548299 1.507774 1.636930 1.637344 1.673127 2.413541 2.327640 2.435360 1.214836 1.452962 2.072711 1.393841 2.661143 1.789174 2.320518 1.351715 1.705419 1.072258 1.651722 1.307091 1.237565 1.450944 1.572979 1.181080 1.389249 1.508169 0.921548 1.963893 1.313826 1.106840 1.349005 1.305572 1.293529 1.306780 1.252697 1.482934 1.484008 1.244324 1.464361 2.294989 1.798274 2.030058 1.609000 1.417800 1.383631 1.934681 2.062436 1.773766 1.473514 2.298135 2.411281 1.469897 2.828730 1.537603 2.883208 2.095550 2.137264 2.281364 2.781804 3.265888 2.753514 2.390735 2.863849 2.401038 2.766001 2.704086 3.057635 2.269051 2.629426 2.700210 3.006554 2.961124 2.904958 2.998148 3.070429 2.898167 3.028340 3.194385 2.979605 2.567517 2.552831 2.681685 2.931159 2.778638 2.666401 2.823435 2.781549 2.676014 2.946182 2.967001 4.995827 5.370543 16.518788 16.534954 16.553900 34.763751 57.408488 57.406307 57.406673 57.408655 57.386418 57.397220 57.388411 57.397383 57.382843 105.849899 105.841604 561.721675 9.544433068677D+02 PT675.600S 2017-11-30T20:23:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H 0.032258 -0.282406 -0.162157 0.495794 0.375338 -0.468521 -0.462672 -0.424655 -0.175956 -0.817585 0.304871 -0.738562 0.304058 0.241395 0.262689 0.232157 0.236184 0.236199 0.225576 0.292999 0.292995 0.00000 -9.98035 -9.92858 -9.91926 -9.91779 -9.91288 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97414 1.01203 1.08815 0.92135 1.79125 1.79237 1.80354 0.22850 0.22831 0.22762 0.77393 0.78970 0.92965 0.75325 0.74678 0.98072 1.13232 0.85936 0.94528 0.89179 1.01529 1.18528 1.24086 0.20988 0.34309 0.47234 1.13256 0.85911 0.98157 0.85334 1.30066 1.06700 1.00474 0.40757 0.21705 0.36625 1.17444 0.81401 0.75957 0.39612 0.90556 0.90992 0.74853 -0.22391 -0.15697 0.20341 1.17448 0.81400 0.77618 0.30506 0.71247 0.97349 0.83540 -0.05090 -0.12282 0.20536 1.17432 0.81401 0.74680 0.57771 0.91743 0.93648 0.78251 0.05157 0.20971 0.24249 1.17439 0.81408 0.75205 0.55592 0.93376 0.90604 0.77219 0.20608 0.07598 0.24906 1.17435 0.81411 0.75017 0.55896 0.92489 0.91764 0.78524 0.08972 0.14698 0.24472 1.17442 0.81416 0.75726 0.51121 0.91202 0.93688 0.75477 -0.01740 0.10184 0.23757 1.17419 0.81432 0.72330 0.73499 0.91457 0.89111 0.92706 0.21861 0.17602 0.22720 1.17465 0.81405 0.80834 0.21517 0.86843 0.82946 0.73522 0.01036 0.07854 0.15217 1.17434 0.81410 0.72484 0.84313 0.79260 0.84764 0.98955 0.10097 0.15115 0.25238 0.50651 0.19324 0.51589 0.24798 0.51152 0.23140 0.51545 0.25291 0.50730 0.25631 0.50731 0.25634 0.51112 0.26609 0.50297 0.20311 0.50294 0.20313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.009164 -0.295495 -0.189858 0.469312 0.377289 -0.453051 -0.439547 -0.406777 -0.182735 -0.801374 0.313599 -0.690690 0.300251 0.236131 0.257074 0.231644 0.236391 0.236353 0.222792 0.293925 0.293930 0.00000 -9.28935945e-01 1.01718259e+00 -3.09157971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3611 2.5854 -0.0786 3.5022 -75.3285 -76.2917 -78.3448 9.6935 0.8106 1.7467 1.3265 0.3633 -1.6898 9.6935 0.8106 1.7467 -154.4057 76.1520 -37.8980 -52.8456 48.4783 -21.1289 -20.0568 16.9386 -13.9527 2.3769 -3866.4752 -776.7051 -154.8380 316.2210 -224.0135 233.5118 12.3076 -211.5452 8.0976 -755.4470 -669.0170 -164.1508 15.3473 -75.1809 90.2435 0 -958.1421541 5.876E-9 3.522E-5 0.9862386,0.2701097,-1.2563482,7.206896,0.6026888,1.2986454 C01 [X(C9H9Cl1O2)] -0.9289359 1.0171826 -0.0309158 @ -0.000035905 0.000039130 0.000004086 0.000067589 -0.000034293 0.000029665 0.000021571 -0.000086351 -0.000022792 -0.000081834 -0.000036368 -0.000012203 -0.000018728 0.000044343 -0.000009910 0.000054926 0.000014775 0.000015958 0.000006480 -0.000016771 -0.000010251 -0.000036757 0.000002163 -0.000004557 0.000029834 0.000023975 0.000004138 0.000045571 0.000054382 0.000012344 -0.000112380 0.000075739 0.000010988 0.000084039 -0.000086136 0.000009700 0.000000428 -0.000015502 -0.000000553 -0.000017999 -0.000000498 -0.000003372 0.000022998 0.000011488 0.000005129 0.000000780 0.000009732 0.000001165 -0.000002489 -0.000015666 -0.000027117 0.000000944 -0.000023918 0.000007778 -0.000029757 0.000012518 -0.000001606 -0.000005743 0.000019497 0.000000036 0.000006431 0.000007761 -0.000008626 175.54809999999998 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222368 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6016.inp" -scrdir="/scratch/" chk=000222368-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 000222368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000149 0.000042 0.015748 0.004901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.800295e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.6797185380 146 336 146 48 48 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 0 175.54809999999998 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025750 0.000000 3.079221 2.363527 0.000000 7.227656 3.797491 4.304970 0.000000 5.322025 1.437339 2.983646 2.440871 0.000000 5.807269 2.527940 2.928017 1.421266 1.410692 0.000000 8.051388 4.231769 5.343402 1.416143 2.799847 2.448738 0.000000 6.397190 2.374263 4.358472 2.849570 1.412126 2.468803 2.449872 0.000000 7.694173 3.681388 5.365049 2.460119 2.425113 2.833801 1.415136 1.408384 0.000000 8.047344 5.068141 4.982697 1.519317 3.831498 2.540882 2.557518 4.368857 3.858436 0.000000 2.812573 1.404255 1.240675 4.481166 2.526753 3.065747 5.239612 3.718183 4.934527 5.474208 0.000000 1.855129 2.335483 2.490539 5.926810 3.740779 4.532692 6.537776 4.652765 6.004076 6.988856 1.527687 0.000000 5.299877 2.803663 2.242760 2.185877 2.179166 1.091395 3.441661 3.454731 3.925156 2.747479 2.804100 4.331631 0.000000 9.131802 5.326975 6.365961 2.176118 3.895715 3.441130 1.095871 3.439753 2.178524 2.764138 6.322569 7.633189 4.348044 0.000000 6.363953 2.536106 4.820002 3.942961 2.170262 3.448726 3.452834 1.093708 2.193033 5.462145 3.937885 4.528390 4.342544 4.358939 0.000000 8.566169 4.543022 6.396065 3.450478 3.419844 3.928976 2.180491 2.169123 1.095178 4.736376 5.869227 6.809572 5.020334 2.508651 2.527438 0.000000 7.952450 5.290500 4.904081 2.178425 4.186984 2.857905 3.289843 4.876325 4.504186 1.105837 5.524836 7.035864 2.800250 3.533727 5.946344 5.409123 0.000000 7.947360 5.288622 4.900213 2.178570 4.185696 2.855815 3.291946 4.876529 4.505790 1.105837 5.522253 7.034459 2.796273 3.536935 5.946567 5.411379 1.778043 0.000000 9.113460 5.951988 6.062082 2.179962 4.620097 3.464793 2.662508 4.886440 4.074803 1.103123 6.486055 7.983459 3.819996 2.406943 5.965654 4.760602 1.785851 1.785773 0.000000 2.427022 2.586050 3.186982 6.237220 3.966938 4.899472 6.716141 4.687861 6.058159 7.379943 2.166447 1.100241 4.826442 7.801808 4.418725 6.777917 7.577661 7.364180 8.330483 0.000000 2.426893 2.593829 3.181408 6.237694 3.972122 4.899762 6.719672 4.696712 6.065234 7.377528 2.166122 1.100324 4.823452 7.805065 4.431340 6.786620 7.359800 7.573783 8.329442 1.795712 0.000000 C9H9ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:10,9,7,8,6,12,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2;s4s5;s4;s5;s7s8;s4;s2s3;s1s11;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0879298 0.3341436 0.2891070 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= 22433 LenC2= 4039 LenP2D= 13752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.25D-04 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.905290306860 -957.816840741583 0.088449565277 -958.027685302600 -0.210844561017 -958.006094213146 0.021591089454 -958.112614227076 -0.106520013931 -958.140436703805 -0.027822476729 -958.141790505035 -0.001353801230 -958.142055160152 -0.000264655117 -958.142065599819 -0.000010439667 -958.142109426964 -0.000043827145 -958.142107861218 0.000001565746 -958.142109822279 -0.000001961061 -958.142109815067 0.000000007212 -958.142109864040 -0.000000048973 -958.142109865932 -0.000000001892 -958.142109866105 -0.000000000173 -958.142109866095 0.000000000009 -958.142109866110 -0.000000000015 -958.142109866 18 9.544434992064e+02 -3.686611327760e+03 1.058346000149e+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=59177104. 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= 7.13D-15 1.52D-09 XBig12= 2.64D+02 9.35D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.13D+02 2.34D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 5.03D-01 1.19D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 4.65D-04 2.09D-03. 47 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.14D-07 5.74D-05. 9 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 9.44D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.63D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.284 6.086 119.380 -0.016 -0.025 52.917 262.180 22.420 251.573 -0.064 -0.046 78.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT635.200S 2017-11-30T20:25:54.000+01:00 -100.70142 -18.83511 -18.78673 -10.05868 -9.98351 -9.98035 -9.92857 -9.91925 -9.91778 -9.91287 -9.91209 -9.89806 -9.18000 -7.00658 -6.99161 -6.99151 -1.03463 -0.96598 -0.79622 -0.78660 -0.71970 -0.69933 -0.66177 -0.63233 -0.58933 -0.54613 -0.51310 -0.47291 -0.45781 -0.45644 -0.43768 -0.41391 -0.39613 -0.39505 -0.37826 -0.37749 -0.37743 -0.35379 -0.34455 -0.33895 -0.31865 -0.31221 -0.29934 -0.26529 -0.26276 -0.24920 -0.23206 -0.22122 -0.07564 -0.04844 -0.03876 -0.03190 0.06159 0.08034 0.08734 0.09796 0.10514 0.12726 0.13314 0.13967 0.14356 0.15846 0.16097 0.16641 0.17602 0.18425 0.20546 0.22073 0.23809 0.24203 0.24872 0.26582 0.27628 0.27668 0.28253 0.29650 0.29717 0.32890 0.33684 0.35097 0.35335 0.35998 0.37004 0.37303 0.38439 0.40149 0.40548 0.41022 0.42232 0.46372 0.47257 0.47428 0.49198 0.51641 0.52472 0.58821 0.60279 0.61104 0.61782 0.64051 0.66313 0.66633 0.69406 0.71604 0.71717 0.75904 0.77749 0.80490 0.86305 0.87864 0.88228 0.90000 0.91124 0.93713 0.96555 1.00464 1.04856 1.05506 1.06425 1.07936 1.10486 1.13259 1.15474 1.21537 1.25071 1.27361 1.35499 1.44258 1.64124 1.69433 5.88859 5.89981 5.90981 8.65629 22.27715 22.35350 22.52735 22.54388 22.55794 22.62017 22.64997 22.67998 22.76982 41.48927 41.50927 217.53023 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 Cl O O C C C C C C C C C H H H H H H H H H -0.009157 -0.295534 -0.189917 0.469395 0.377307 -0.453074 -0.439637 -0.406751 -0.182697 -0.801376 0.313658 -0.690664 0.300196 0.236157 0.257083 0.231631 0.236394 0.236353 0.222796 0.293918 0.293919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.009157 -0.295534 -0.189917 0.469395 0.377307 -0.152878 -0.203480 -0.149668 0.048935 -0.105834 0.313658 -0.102827 0.00000 -1.05589299e+00 -8.85082105e-01 6.45516234e-03 1.62283931e+02 6.08646309e+00 1.19380066e+02 -1.62960190e-02 -2.45395666e-02 5.29173301e+01 -10.4475 -3.7110 -3.1316 -0.0010 0.0015 0.0026 21.8712 22.3631 29.6372 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 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 21.6441 21.8416 29.5853 63.5878 88.4216 204.1865 214.5628 242.2705 245.7456 300.5851 386.4688 438.4990 513.2911 520.7190 538.6554 564.1380 665.5871 693.3154 700.8637 759.8722 792.4813 859.3533 894.3093 912.1395 925.0016 929.1129 980.3935 986.6940 1001.3834 1050.4967 1092.0444 1099.5016 1129.7970 1150.3090 1174.5340 1240.2669 1279.1993 1302.0782 1381.1285 1397.7285 1421.4972 1424.7232 1468.6701 1475.3479 1481.9270 1597.1464 1610.0553 1677.0261 2981.9662 3059.1037 3061.9448 3090.2953 3131.8228 3134.6368 3152.3077 3174.6505 3194.7280 1.2060 5.4558 3.0721 3.8675 7.0273 3.1101 5.4671 10.1137 4.8143 6.9337 3.2060 2.8667 5.1055 3.0159 10.0457 3.8105 7.6468 2.2570 6.9909 6.8832 1.4210 6.4669 1.2957 1.7737 1.3804 3.6627 1.3403 5.6129 1.5870 1.5645 1.5492 3.3837 2.1463 1.1052 1.1112 3.4437 1.3968 1.2951 6.5556 1.2703 1.0883 2.5429 1.0453 1.5355 1.6243 6.1525 6.6388 10.9466 1.0371 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