Gaussian 09 GINC-KIMIK2021 CBGUSER 000239562 EM64L-G09RevD.01 4-Feb-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 254.43149999999991 0 1 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11630.inp" -scrdir="/scratch/" chk=000239562.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 000239562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 10 13 14 8 11 9 12 11 12 9 10 15 16 17 18 19 13 14 20 21 22 23 1.7821 1.7649 1.7643 1.464 1.3829 1.4533 1.3833 1.2013 1.2022 1.5341 1.5223 1.1175 1.1053 1.1103 1.1151 1.1103 1.5036 1.5036 1.1144 1.1124 1.1134 1.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 4 4 9 9 10 5 5 5 8 8 16 1 1 1 8 8 18 4 4 6 5 5 7 2 2 2 11 11 20 3 3 3 12 12 22 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 6 13 13 7 14 14 11 20 21 20 21 21 12 22 23 22 23 23 118.0285 117.9691 102.2742 109.1763 108.1645 113.9191 111.6895 111.0943 109.4764 109.4544 101.946 113.366 111.7557 110.2217 109.1809 108.6283 108.1578 111.0307 111.551 108.2045 122.4691 107.2294 130.3007 122.5669 107.4257 130.0073 108.77 109.5669 109.6641 110.1403 111.7015 106.9728 108.7532 109.6303 109.5004 111.5476 110.4956 106.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 12 12 12 9 9 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 11 11 9 9 9 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 9 10 15 6 13 8 16 17 7 14 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 3 22 23 3 22 23 -165.8861 73.1184 -47.8881 3.5009 -176.2233 75.3635 -49.4611 -166.1682 -4.0308 176.1148 130.9706 -106.5075 18.7902 -111.3683 11.1536 136.4512 15.5106 138.0326 -96.6698 49.0668 168.808 -70.4143 -64.5412 55.2 175.9777 168.2707 -71.988 48.7896 -160.9236 78.9842 -39.7409 19.3814 -100.7108 140.5642 162.7721 41.7407 -77.0119 -17.0678 -138.0992 103.1483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 6555 NPrTT= 31693 LenC2= 5531 LenP2D= 17468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.50D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00198 0.00457 0.00710 0.00868 0.01000 0.02019 0.02415 0.04010 0.04184 0.04448 0.04656 0.04986 0.05451 0.05592 0.05781 0.06529 0.07240 0.07252 0.07634 0.07768 0.11583 0.13506 0.14631 0.15674 0.15711 0.16011 0.16387 0.16471 0.18001 0.18863 0.19718 0.21800 0.22523 0.23226 0.23797 0.24256 0.25051 0.25153 0.25546 0.26210 0.27287 0.29208 0.29685 0.31181 0.31294 0.31917 0.31997 0.32138 0.32206 0.32316 0.32339 0.32373 0.32538 0.32836 0.33136 0.34604 0.36069 0.40117 0.47908 0.50161 0.95643 1.03128 RFO step: Lambda=-1.34127719D-09. 1 2 0.00072685 0.00000050 0.00000047 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.56445 3.50418 3.50714 2.82233 2.65095 2.81128 2.65286 2.34975 2.35127 2.89253 2.88772 2.09324 2.08620 2.07599 2.07981 2.07556 2.87745 2.87600 2.08013 2.07863 2.07723 2.08120 2.03350 2.01594 1.84714 1.94013 1.88989 1.98428 1.93813 1.86337 1.93873 1.90850 1.82704 1.91695 1.93688 1.93414 1.95460 1.84892 1.85361 1.92880 1.94554 1.92885 2.16596 1.86939 2.24781 2.16151 1.87652 2.24483 1.95867 1.87867 1.88164 1.91547 1.92095 1.90725 1.95686 1.88546 1.87092 1.92454 1.91519 1.90956 -2.74288 1.37798 -0.66362 -0.00396 -3.13930 1.42103 -0.69750 -2.77054 -0.04383 3.07247 1.28288 -2.88673 -0.74206 -2.86595 -0.75237 1.39230 -0.76424 1.34933 -2.78918 1.14451 -3.08173 -0.92949 -0.93763 1.11931 -3.01162 -3.08095 -1.02400 1.12824 -3.07883 1.11633 -0.98332 0.06941 -2.01863 2.16491 2.89898 0.79736 -1.30724 -0.26951 -2.37112 1.80746 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00005 0.00006 0.00006 -0.00013 -0.00024 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00144 -0.00153 -0.00147 -0.00156 -0.00164 -0.00159 0.00064 0.00064 0.00069 0.00068 0.00068 0.00073 -0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00007 0.00007 -0.00002 -0.00003 0.00004 0.00006 0.00006 -0.00001 -0.00001 0.00010 0.00008 0.00009 0.00010 0.00008 0.00009 0.00011 0.00009 0.00010 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 0.00009 0.00010 0.00009 0.00010 0.00010 0.00009 -0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00014 0.00012 0.00013 -0.00015 -0.00026 0.00005 0.00006 0.00006 0.00002 0.00006 0.00009 0.00008 0.00010 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00157 -0.00164 -0.00162 -0.00169 -0.00176 -0.00174 0.00073 0.00075 0.00078 0.00077 0.00079 0.00082 3.56442 3.50415 3.50711 2.82238 2.65094 2.81126 2.65284 2.34974 2.35128 2.89254 2.88772 2.09324 2.08620 2.07598 2.07981 2.07556 2.87746 2.87600 2.08012 2.07864 2.07724 2.08119 2.03352 2.01594 1.84717 1.94009 1.88989 1.98430 1.93811 1.86338 1.93873 1.90850 1.82703 1.91695 1.93690 1.93414 1.95459 1.84892 1.85362 1.92882 1.94552 1.92884 2.16597 1.86938 2.24782 2.16151 1.87651 2.24485 1.95868 1.87872 1.88161 1.91548 1.92092 1.90724 1.95688 1.88545 1.87095 1.92453 1.91519 1.90954 -2.74274 1.37810 -0.66349 -0.00410 -3.13956 1.42108 -0.69744 -2.77048 -0.04381 3.07253 1.28297 -2.88665 -0.74196 -2.86587 -0.75231 1.39238 -0.76415 1.34941 -2.78908 1.14454 -3.08170 -0.92946 -0.93762 1.11933 -3.01162 -3.08094 -1.02398 1.12825 -3.08039 1.11468 -0.98494 0.06772 -2.02039 2.16317 2.89971 0.79811 -1.30646 -0.26873 -2.37033 1.80828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003018 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.611633e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 10 13 14 8 11 9 12 11 12 9 10 15 16 17 18 19 13 14 20 21 22 23 1.8862 1.8543 1.8559 1.4935 1.4028 1.4877 1.4038 1.2434 1.2442 1.5307 1.5281 1.1077 1.104 1.0986 1.1006 1.0983 1.5227 1.5219 1.1008 1.1 1.0992 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 4 4 4 9 9 10 5 5 5 8 8 16 1 1 1 8 8 18 4 4 6 5 5 7 2 2 2 11 11 20 3 3 3 12 12 22 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 6 13 13 7 14 14 11 20 21 20 21 21 12 22 23 22 23 23 116.5107 115.5051 105.8335 111.1612 108.2826 113.691 111.0466 106.7634 111.0809 109.3492 104.6818 109.8332 110.9752 110.818 111.9903 105.9354 106.2038 110.5121 111.4712 110.5152 124.1004 107.1084 128.7901 123.8455 107.5166 128.6193 112.2234 107.6398 107.81 109.7482 110.0624 109.2775 112.12 108.0291 107.1957 110.2682 109.7325 109.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 12 12 12 9 9 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 5 5 5 7 7 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 8 8 8 11 11 9 9 9 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 9 10 15 6 13 8 16 17 7 14 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 3 22 23 3 22 -157.1555 78.9524 -38.0229 -0.2267 -179.8686 81.4192 -39.9636 -158.7402 -2.511 176.0395 73.5035 -165.3977 -42.5168 -164.2067 -43.1078 79.773 -43.7877 77.3111 -159.808 65.5755 -176.5703 -53.2556 -53.7222 64.1319 -172.5533 -176.5252 -58.6711 64.6436 -176.4037 63.9607 -56.3402 3.9766 -115.6589 124.0401 166.0993 45.6855 -74.8994 -15.4415 -135.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.43149999999991 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901979 0.000000 7.164928 10.044828 0.000000 2.897694 3.855511 6.823775 0.000000 4.483637 7.012440 3.862719 3.452891 0.000000 4.051081 2.976146 7.394309 2.267033 4.888884 0.000000 4.244878 8.109905 2.963823 4.504651 2.269115 5.457340 0.000000 2.697391 5.081343 5.461134 1.464018 2.439729 2.730971 3.078808 0.000000 3.197222 6.136177 5.075571 2.334924 1.453269 4.165030 2.726585 1.534133 0.000000 1.782143 5.644361 5.793179 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-0.03510 0.15475 -0.17243 -0.28336 0.01656 0.01782 -0.10944 -0.00552 -0.01673 -0.00005 -0.00249 -0.00078 0.00800 0.00430 -0.01137 0.00118 -0.00182 0.02602 -0.01419 -0.00393 0.02112 -0.00181 0.00038 -0.00213 0.00323 -0.00026 0.00084 -0.00380 -0.00144 0.00323 0.00044 0.00497 -0.00296 -0.00095 0.00003 0.00000 0.00001 -0.00028 -0.00015 0.00005 -0.00001 0.00153 -0.00029 0.00006 0.00415 0.00022 -0.00007 0.00024 0.00088 -0.00013 0.00015 0.00046 -0.00003 -0.00002 0.00151 -0.00122 0.00002 -0.00003 -0.00017 -0.00006 -0.01263 0.00493 0.00638 -0.00254 -0.01680 0.00798 -0.00339 0.00141 -0.00155 -0.00453 -0.01738 0.01675 0.02464 0.00854 0.05214 -0.00214 -0.03104 0.05153 0.00396 0.04635 -0.00963 -0.00725 0.04247 0.01693 -0.05725 -0.01130 0.02620 -0.07151 -0.01883 0.01211 -0.00035 0.02748 -0.00892 -0.08034 0.03748 -0.11798 0.04260 -0.09739 0.01931 -0.03013 -0.03059 -0.29263 -0.00365 0.13046 -0.20213 -0.05409 -0.03029 -1.07382 -0.02738 0.38246 0.01195 0.07955 0.50936 -0.53745 -0.52669 1.11440 -0.36139 1.10665 -0.42239 -0.14680 0.06456 0.17045 0.10542 0.42088 0.37532 -0.55372 0.10731 -0.21521 -0.46429 -0.32797 0.48439 -0.33735 0.10887 -0.61097 0.01123 -0.31900 -0.06218 -0.06424 0.43645 -0.03674 0.21408 -0.66255 -0.22425 -0.03553 -0.37258 0.29117 -0.01267 0.00715 -0.00429 -0.10333 0.18350 -0.07781 0.06854 0.16757 0.14971 0.06043 0.01869 -0.50066 0.01201 -0.39901 -0.19621 0.25485 -0.09897 -0.24718 0.41652 -0.47575 -0.98967 -1.17222 0.35079 0.12128 0.00444 0.17093 0.10200 0.05517 0.31507 -0.30417 -1.06431 2.06131 0.12683 -0.85349 -0.43265 0.40534 0.53658 -0.08787 0.31825 -0.26011 -0.19649 -0.08410 0.32871 0.06871 0.17001 0.00020 -0.05077 0.00342 -0.04823 -0.02042 0.07733 -0.02121 0.01479 -0.05684 0.04076 0.00132 -0.14031 0.02177 0.00423 0.07871 -0.11094 0.00599 -0.03111 0.01219 0.01779 -0.02698 0.00375 -0.00995 0.00785 0.00029 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22407 0.97364 1.01220 1.08176 0.91913 1.80016 1.80209 1.78644 0.22764 0.22737 0.22851 0.88944 0.91490 0.71794 0.89868 0.95005 0.59739 0.74382 1.22405 0.97377 1.01205 1.08656 0.91665 1.79331 1.80303 1.79215 0.22803 0.22734 0.22796 0.80416 0.92685 0.79173 0.75694 0.95230 0.70563 0.74382 1.22405 0.97377 1.01209 1.08681 0.91648 1.79646 1.79530 1.79673 0.22778 0.22770 0.22779 0.84414 0.83164 0.84754 0.82024 0.77359 0.81574 1.13237 0.85928 0.94897 0.89056 0.99307 1.23602 1.20910 0.16478 0.45501 0.38283 1.13234 0.85934 0.94826 0.87638 1.04664 1.20579 1.19234 0.21616 0.37023 0.39345 1.13247 0.85919 0.97711 0.83407 1.29448 1.03265 1.08197 0.41265 0.32183 0.23370 1.13245 0.85920 0.97559 0.83370 1.25191 1.08918 1.07175 0.40898 0.19325 0.36723 1.17446 0.81403 0.75178 0.52487 0.72117 0.88115 0.94730 -0.00556 -0.00410 0.17294 1.17440 0.81409 0.74975 0.64868 0.77264 0.95141 0.87235 0.07816 0.20340 0.09301 1.17431 0.81411 0.72488 0.80745 0.97158 0.89071 0.78969 0.30395 0.12811 0.09171 1.17455 0.81402 0.81178 0.15857 0.86631 0.77981 0.83508 0.00000 0.09672 0.09687 1.17455 0.81402 0.81221 0.16087 0.84109 0.86828 0.77243 0.02820 0.07180 0.11115 1.17424 0.81414 0.72287 0.84393 0.83105 0.97207 0.87701 0.11728 0.26227 0.12982 1.17424 0.81415 0.72355 0.83775 0.87479 0.89807 0.90799 0.16334 0.14502 0.19960 0.50350 0.22032 0.50808 0.23887 0.50621 0.23472 0.49708 0.17251 0.50403 0.18975 0.49715 0.20613 0.49871 0.20952 0.49775 0.20656 0.49797 0.20780 -1.0987 2.9875 2.1911 3.8643 -112.8917 -104.6844 -107.4780 -6.6595 4.9482 1.3919 -4.5403 3.6670 0.8734 -6.6595 4.9482 1.3919 -53.4307 137.8269 89.8003 -11.9998 75.6390 86.1707 -24.0611 53.0556 16.9106 5.3148 -6616.0035 -943.4580 -878.1535 -242.0370 -117.2832 -87.2186 171.6043 -146.5826 136.3414 -1203.1805 -1243.1194 -305.2328 35.3165 -42.7457 -16.1761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.43149999999991 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583385 0.000000 8.299576 8.720591 0.000000 3.267568 4.036141 6.363600 0.000000 4.656381 6.522880 4.025379 2.995934 0.000000 4.624571 3.095899 6.791490 2.338786 4.596645 0.000000 5.453189 7.675221 3.108524 4.375612 2.337636 5.084548 0.000000 2.837534 5.270867 5.736387 1.493515 2.488809 2.783568 3.227527 0.000000 3.200288 6.391506 5.245480 2.412671 1.487667 4.207651 2.755295 1.530661 0.000000 1.886227 5.836622 6.964538 2.492687 3.847630 3.234204 4.137247 1.528116 2.560805 0.000000 4.180523 2.809438 6.825357 1.402822 4.073648 1.243433 5.128286 2.463511 3.686384 3.171282 0.000000 5.547327 7.235024 2.808509 3.979986 1.403831 5.025333 1.244238 3.176325 2.445898 4.415569 4.818013 0.000000 5.036363 1.854331 7.750694 2.354407 4.951907 2.497386 6.387251 3.759174 4.715435 4.461326 1.522681 5.867530 0.000000 6.929354 7.749107 1.855898 4.984833 2.360737 5.951341 2.495625 4.493892 3.749628 5.849511 5.690502 1.521916 6.509921 0.000000 3.795989 5.271455 5.082291 2.120268 2.644387 2.480736 2.729030 1.107696 2.188085 2.130385 2.586274 2.860843 4.026395 4.131437 0.000000 3.292111 7.349609 5.320610 3.373355 2.126073 4.913467 2.491308 2.169863 1.103967 2.694664 4.576162 2.590098 5.719045 4.010905 2.641867 0.000000 2.978241 6.467026 6.052745 2.525757 2.061171 4.692386 3.778195 2.180280 1.098565 2.990256 3.924238 3.296052 4.666673 4.391532 3.082503 1.813183 0.000000 2.430858 6.800436 6.833558 3.447544 4.105873 3.986847 3.826503 2.173724 2.856791 1.100588 4.118118 4.388614 5.489600 5.894722 2.457228 2.558578 3.467172 0.000000 2.433197 5.286165 7.558396 2.716377 4.662272 2.704498 4.884943 2.184075 3.511189 1.098340 2.895702 5.182980 4.172303 6.555117 2.510370 3.754393 3.913582 1.806910 0.000000 4.663797 2.426373 8.577322 2.641023 5.412312 3.167063 6.967430 4.053587 4.946092 4.493889 2.159372 6.469979 1.100756 7.215313 4.556788 5.914901 4.696428 5.582928 4.193922 0.000000 5.521861 2.428207 7.327437 2.584201 4.617301 3.210130 6.294443 4.012983 4.664459 4.993046 2.162775 5.582684 1.099963 6.008356 4.278611 5.740968 4.543717 5.984319 4.907480 1.794729 0.000000 7.076005 7.040572 2.432167 4.701710 2.516636 5.626199 3.259689 4.542777 3.972069 6.015005 5.270047 2.164158 5.888476 1.099224 4.205635 4.497692 4.489831 6.246726 6.616604 6.652692 5.270645 0.000000 7.283836 8.566992 2.421941 5.615204 2.740245 6.856615 3.102089 5.123391 4.097693 6.430344 6.477591 2.158924 7.215828 1.101322 4.936834 4.254330 4.560799 6.444235 7.240946 7.829269 6.643689 1.796057 0.000000 0.4568768 0.2217012 0.1616482 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 31693 LenC2= 5549 LenP2D= 17400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.17D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1952.01480396365 -1951.90534441663 0.109459547015 -1952.15217132647 -0.246826909836 -1952.14994739313 0.002223933342 -1952.24831954570 -0.098372152575 -1952.24965223684 -0.001332691137 -1952.24987200860 -0.000219771757 -1952.24988232471 -0.000010316113 -1952.25012369397 -0.000241369263 -1952.25011977080 0.000003923173 -1952.25012424043 -0.000004469629 -1952.25012427985 -0.000000039423 -1952.25012430707 -0.000000027219 -1952.25012430813 -0.000000001053 -1952.25012430813 -0.000000000003 -1952.25012430813 -0.000000000006 -1952.25012431 16 1.946899340436e+03 -7.066340361163e+03 1.944485009265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32254730e-01 1.17536543e+00 8.62048928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013502622 -0.015198150 0.035354774 0.033691857 0.008790057 -0.024970287 -0.028933253 -0.020154394 -0.024801197 0.006497131 0.012906086 0.012281529 -0.011011463 0.021934475 -0.004340233 -0.000247824 -0.030337352 -0.062495339 -0.002644513 -0.068255901 0.006128555 -0.002032111 0.002032384 0.000125994 -0.000109635 0.006907452 0.006458242 -0.017836814 -0.009981958 -0.038640162 -0.004800018 0.023210086 0.051824441 0.006916538 0.058895431 -0.000909446 -0.008769266 -0.000101734 0.030206393 0.006485187 0.028332940 0.011505769 -0.001512097 -0.003489726 0.006430280 0.003148594 -0.001484655 -0.001042083 0.002569511 -0.009433350 -0.001670260 0.008145971 0.006776150 0.001469495 -0.002310570 0.004527211 0.004763611 -0.003987528 0.002743076 -0.005574178 -0.001706362 -0.007261912 -0.004865169 0.000232849 -0.007176273 0.005864752 0.004711194 -0.004179946 -0.003105482 0.068255901 0.019857219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1952.27642050223 -1952.27643866025 -0.000018158027 -1952.27643872296 -0.000000062703 -1952.27643874108 -0.000000018127 -1952.27643880057 -0.000000059486 -1952.27643880256 -0.000000001988 -1952.27643880264 -0.000000000083 -1952.27643880264 -0.000000000004 -1952.27643880269 -0.000000000043 -1952.27643880 9 1.945924148052e+03 -6.999997976687e+03 1.911846859945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 -100.709518 -100.709253 -100.708181 -18.839753 -18.838216 -18.796950 -18.795577 -10.065154 -10.064572 -10.008505 -9.991062 -9.989275 -9.987705 -9.984584 -9.188051 -9.187884 -9.186732 -7.014726 -7.013823 -7.013382 -7.000010 -6.999637 -6.999636 -6.999504 -6.998305 -6.998209 -1.045996 -1.040667 -0.970942 -0.964389 -0.807338 -0.798518 -0.794606 -0.746843 -0.698069 -0.672856 -0.646685 -0.593071 -0.548625 -0.527564 -0.488760 -0.483235 -0.473479 -0.463134 -0.450569 -0.446412 -0.430060 -0.422682 -0.416529 -0.403374 -0.387119 -0.385102 -0.383942 -0.367992 -0.365292 -0.340707 -0.335383 -0.295756 -0.294357 -0.275001 -0.273370 -0.272599 -0.271555 -0.269895 -0.268183 -0.262943 -0.260888 -0.082657 -0.078452 -0.054032 -0.045707 -0.043497 0.030716 0.041676 0.059757 0.072730 0.083548 0.097090 0.104282 0.117103 0.119461 0.131819 0.137772 0.145375 0.155929 0.161112 0.168381 0.176282 0.191170 0.220608 0.229372 0.243964 0.248473 0.256541 0.263845 0.264199 0.281816 0.286258 0.299610 0.315691 0.319551 0.335455 0.342619 0.354217 0.382745 0.393284 0.426123 0.444098 0.467176 0.471584 0.489079 0.497752 0.517165 0.575064 0.591856 0.598177 0.611792 0.629111 0.631325 0.650217 0.665256 0.686946 0.698395 0.707646 0.710106 0.721928 0.737032 0.778211 0.789999 0.814894 0.841176 0.846030 0.853329 0.858340 0.863233 0.864526 0.879214 0.886361 0.927480 0.992478 1.005901 1.040772 1.053430 1.070239 1.084507 1.116997 1.119550 1.174101 1.189292 1.221085 1.244616 1.301395 1.627153 1.629340 1.679674 1.710891 5.881042 5.882234 5.885954 5.891297 5.892360 5.895037 5.898856 5.902849 5.913769 8.623081 8.643453 8.660017 22.328257 22.337164 22.411665 22.542276 22.546637 22.553288 22.576816 41.469203 41.482534 41.494329 41.500442 217.494143 217.516491 217.534573 137.017135 137.017133 137.017131 29.115793 29.115506 29.116813 29.116810 15.957387 15.957359 15.958855 15.957658 15.956064 15.955971 15.957037 21.398466 21.398365 21.398449 20.478746 20.479602 20.478747 20.497420 20.498352 20.498033 20.498518 20.498379 20.498441 2.454291 2.507995 2.776553 2.849288 2.073321 2.390497 2.453445 2.301511 2.180767 2.250197 1.981207 1.955831 1.874283 1.617286 1.485581 1.511510 1.372409 1.241051 1.641389 1.498461 1.795084 1.904991 1.493051 1.701222 1.905932 2.111792 1.878727 1.804544 1.934060 2.229341 2.096161 2.375830 2.370750 2.343421 2.427613 2.351348 2.412809 2.346428 2.356917 2.428921 2.438089 2.320189 2.281477 2.502011 2.574852 2.594447 2.341978 2.344884 1.585607 1.408227 1.215542 1.388449 1.371353 2.070899 1.684766 1.335968 1.408028 1.472693 1.688735 1.565707 1.506057 1.898648 1.947456 1.400984 1.724152 1.484137 1.591395 1.378708 1.702104 1.441631 1.556391 2.007352 1.850643 1.967080 2.272238 1.927832 1.667488 2.116401 2.064504 1.574951 2.160198 2.440996 3.040766 2.595424 2.346887 2.414474 3.057703 2.771465 2.996716 2.983635 3.109934 2.590674 2.730612 2.838281 2.916371 3.062833 2.880756 3.064737 3.135129 3.052873 3.056544 2.796060 2.780803 2.825155 2.932888 2.949776 3.046688 2.895582 2.924944 2.932281 2.938887 3.032174 3.234513 3.172708 3.050941 2.743294 2.719041 3.127989 2.967958 2.755051 2.742831 2.771520 2.951838 2.867986 2.975467 3.188909 5.163197 5.103027 5.025464 5.337164 16.519645 16.519093 16.522131 16.527105 16.532257 16.550714 16.557366 16.553986 16.538057 34.752997 34.760823 34.767265 57.407262 57.406296 57.413685 57.390892 57.386922 57.389522 57.376436 105.848984 105.848448 105.844739 105.842028 561.690875 561.714008 561.735101 1.945924148052D+03 PT3106S Sun Feb 4 17:09:27 2018 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 Cl Cl Cl O O O O C C C C C C C H H H H H H H H H 0.004779 0.033680 0.038346 -0.272001 -0.240911 -0.180114 -0.183240 0.021972 -0.357887 -0.696494 0.366301 0.345400 -0.744681 -0.738490 0.276186 0.253043 0.259071 0.330409 0.306221 0.296716 0.291769 0.295698 0.294225 0.00000 -18.79695 -18.79558 -10.06515 -10.06457 -10.00850 -9.99106 -9.98927 -9.98770 -9.98458 -9.18805 -9.18788 -9.18673 -7.01473 -7.01382 -7.01338 -7.00001 -6.99964 -6.99964 -6.99950 -6.99831 -6.99821 -1.04600 -1.04067 -0.97094 -0.96439 -0.80734 -0.79852 -0.79461 -0.74684 -0.69807 -0.67286 -0.64669 -0.59307 -0.54863 -0.52756 -0.48876 -0.48323 -0.47348 -0.46313 -0.45057 -0.44641 -0.43006 -0.42268 -0.41653 -0.40337 -0.38712 -0.38510 -0.38394 -0.36799 -0.36529 -0.34071 -0.33538 -0.29576 -0.29436 -0.27500 -0.27337 -0.27260 -0.27156 -0.26990 -0.26818 -0.26294 -0.26089 -0.08266 -0.07845 -0.05403 -0.04571 -0.04350 0.03072 0.04168 0.05976 0.07273 0.08355 0.09709 0.10428 0.11710 0.11946 0.13182 0.13777 0.14537 0.15593 0.16111 0.16838 0.17628 0.19117 0.22061 0.22937 0.24396 0.24847 0.25654 0.26384 0.26420 0.28182 0.28626 0.29961 0.31569 0.31955 0.33546 0.34262 0.35422 0.38274 0.39328 0.42612 0.44410 0.46718 0.47158 0.48908 0.49775 0.51717 0.57506 0.59186 0.59818 0.61179 0.62911 0.63133 0.65022 0.66526 0.68695 0.69839 0.70765 0.71011 0.72193 0.73703 0.77821 0.79000 0.81489 0.84118 0.84603 0.85333 0.85834 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22403 0.97403 1.01227 1.08321 0.92791 1.80153 1.80288 1.78291 0.22782 0.22756 0.22925 0.90321 0.92180 0.66690 0.95199 0.98154 0.58375 0.74384 1.22402 0.97415 1.01206 1.08867 0.92166 1.79331 1.80327 1.79054 0.22836 0.22752 0.22850 0.80004 0.92737 0.76589 0.78586 0.97629 0.71205 0.74384 1.22402 0.97415 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0.12971 0.50464 0.19724 0.50681 0.25016 0.50861 0.21595 0.50669 0.20593 0.50684 0.18316 0.50203 0.20035 0.50267 0.20248 0.50306 0.20304 0.50216 0.20186 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 Cl Cl Cl O O O O C C C C C C C H H H H H H H H H -0.046402 -0.003391 -0.001968 -0.266078 -0.248074 -0.207131 -0.206646 0.034665 -0.346738 -0.625025 0.365127 0.350995 -0.700438 -0.695227 0.298127 0.243033 0.275444 0.287378 0.310002 0.297622 0.294844 0.293897 0.295984 0.00000 -2.52068775e-01 6.78873192e-01 1.28107143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6407 1.7255 3.2562 3.7404 -115.1173 -98.5170 -115.5473 -2.4973 -1.6028 0.2943 -5.3901 11.2102 -5.8201 -2.4973 -1.6028 0.2943 -38.3134 69.2380 117.2365 -17.6703 44.0272 97.5126 -23.6937 36.6152 29.1202 7.6370 -5172.9467 -1239.5264 -1679.8102 87.7035 -211.2306 153.3173 494.8201 -200.6491 499.7916 -1052.1923 -1201.5694 -541.1440 184.2968 -82.3067 90.4687 0 -1952.2764388 3.092E-9 5.392E-6 -4.0074407,8.3345359,-4.3270952,-1.8567028,-1.1916128,0.2188396 C01 [X(C7H9Cl3O4)] -0.2520688 0.6788732 1.2810714 @ -0.000001134 0.000004325 -0.000001852 -0.000001241 0.000004012 0.000004555 0.000002161 -0.000007448 -0.000002463 0.000015680 0.000005569 -0.000005326 -0.000000816 -0.000012057 -0.000002608 0.000003517 0.000003278 0.000003817 0.000000763 -0.000015984 -0.000003358 -0.000008654 -0.000010355 0.000003011 -0.000006030 0.000008742 -0.000003054 0.000004664 0.000006411 0.000006692 -0.000004498 0.000003354 0.000004892 0.000005431 0.000012878 0.000003455 -0.000000635 0.000006987 0.000001705 -0.000003352 -0.000008806 -0.000004747 0.000001611 0.000001399 0.000000834 -0.000000988 -0.000003065 -0.000001234 -0.000004649 0.000001847 -0.000001492 0.000004477 -0.000002304 0.000002616 0.000002458 0.000002490 0.000002035 -0.000001376 0.000004790 0.000003021 -0.000002905 0.000004061 -0.000000230 -0.000002086 -0.000004126 -0.000005218 -0.000002398 -0.000005998 -0.000005050 254.43149999999991 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239562 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.43149999999991 0 1 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1667.inp" -scrdir="/scratch/" chk=000239562-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 000239562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000117 0.000036 0.057290 0.015366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.364978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.9505677831 182 408 182 67 67 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 23 23 23 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 0 254.43149999999991 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583385 0.000000 8.299575 8.720590 0.000000 3.267567 4.036141 6.363599 0.000000 4.656381 6.522880 4.025379 2.995934 0.000000 4.624571 3.095899 6.791489 2.338787 4.596645 0.000000 5.453189 7.675221 3.108524 4.375612 2.337635 5.084547 0.000000 2.837534 5.270867 5.736387 1.493515 2.488808 2.783568 3.227526 0.000000 3.200288 6.391506 5.245479 2.412671 1.487666 4.207651 2.755295 1.530661 0.000000 1.886227 5.836622 6.964537 2.492688 3.847630 3.234205 4.137246 1.528117 2.560806 0.000000 4.180522 2.809438 6.825356 1.402823 4.073648 1.243433 5.128285 2.463511 3.686384 3.171283 0.000000 5.547327 7.235025 2.808508 3.979986 1.403831 5.025333 1.244239 3.176325 2.445898 4.415570 4.818013 0.000000 5.036362 1.854331 7.750693 2.354407 4.951908 2.497385 6.387251 3.759174 4.715435 4.461326 1.522681 5.867530 0.000000 6.929354 7.749107 1.855897 4.984833 2.360737 5.951340 2.495625 4.493892 3.749628 5.849511 5.690502 1.521916 6.509921 0.000000 3.795989 5.271455 5.082290 2.120268 2.644387 2.480737 2.729029 1.107696 2.188085 2.130385 2.586274 2.860843 4.026395 4.131437 0.000000 3.292111 7.349608 5.320610 3.373354 2.126073 4.913467 2.491308 2.169863 1.103967 2.694663 4.576161 2.590099 5.719044 4.010905 2.641867 0.000000 2.978241 6.467026 6.052745 2.525756 2.061172 4.692386 3.778196 2.180280 1.098566 2.990256 3.924237 3.296053 4.666673 4.391532 3.082503 1.813183 0.000000 2.430859 6.800436 6.833558 3.447544 4.105873 3.986847 3.826502 2.173724 2.856791 1.100588 4.118118 4.388615 5.489599 5.894722 2.457228 2.558578 3.467173 0.000000 2.433196 5.286165 7.558395 2.716377 4.662272 2.704499 4.884942 2.184075 3.511189 1.098340 2.895702 5.182980 4.172303 6.555117 2.510370 3.754393 3.913582 1.806909 0.000000 4.663797 2.426373 8.577322 2.641024 5.412312 3.167063 6.967430 4.053587 4.946092 4.493890 2.159372 6.469980 1.100756 7.215313 4.556788 5.914900 4.696428 5.582928 4.193922 0.000000 5.521860 2.428207 7.327437 2.584202 4.617301 3.210130 6.294443 4.012983 4.664459 4.993046 2.162775 5.582684 1.099963 6.008356 4.278611 5.740969 4.543717 5.984319 4.907481 1.794729 0.000000 7.076005 7.040572 2.432167 4.701710 2.516636 5.626199 3.259689 4.542777 3.972069 6.015006 5.270047 2.164157 5.888477 1.099224 4.205635 4.497692 4.489831 6.246726 6.616604 6.652692 5.270646 0.000000 7.283836 8.566992 2.421941 5.615204 2.740244 6.856615 3.102090 5.123391 4.097692 6.430344 6.477591 2.158923 7.215828 1.101322 4.936834 4.254330 4.560799 6.444235 7.240945 7.829269 6.643689 1.796056 0.000000 C7H9Cl3O4 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 0 254.43149999999991 AuxInfo=1/0/N:10,14,13,9,8,12,11,1,3,2,7,6,5,4/CRV:6.3,7.3,11.1,12.1/rA:23ClClClOOO1O1CCCC3C3CCHHHHHHHHH/rB:;;;;;;s4;s5s8;s1s8;s4s6;s5s7;s2s11;s3s12;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4568769 0.2217012 0.1616482 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= 6555 NPrTT= 31693 LenC2= 5549 LenP2D= 17400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.17D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1952.03173533301 -1951.83549468682 0.196240646184 -1952.14818271648 -0.312688029657 -1952.09858718316 0.049595533319 -1952.25246860674 -0.153881423575 -1952.27586763849 -0.023399031753 -1952.27629937854 -0.000431740050 -1952.27641373404 -0.000114355501 -1952.27642287577 -0.000009141730 -1952.27643744127 -0.000014565499 -1952.27643591207 0.000001529194 -1952.27643783072 -0.000001918649 -1952.27643782257 0.000000008157 -1952.27643787105 -0.000000048490 -1952.27643787239 -0.000000001331 -1952.27643787304 -0.000000000658 -1952.27643787306 -0.000000000020 -1952.27643787310 -0.000000000033 -1952.27643787 18 1.945924108079e+03 -6.999997983640e+03 1.911846869904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740763. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.07D-14 1.39D-09 XBig12= 1.33D+02 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.07D-14 1.39D-09 XBig12= 1.25D+02 3.09D+00. 69 vectors produced by pass 2 Test12= 1.07D-14 1.39D-09 XBig12= 3.92D-01 9.13D-02. 69 vectors produced by pass 3 Test12= 1.07D-14 1.39D-09 XBig12= 4.50D-04 1.74D-03. 56 vectors produced by pass 4 Test12= 1.07D-14 1.39D-09 XBig12= 1.02D-07 4.43D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.39D-09 XBig12= 1.01D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.39D-09 XBig12= 1.74D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.733 2.329 115.520 -8.360 -9.304 97.269 166.366 1.512 174.594 -26.317 -27.747 207.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.100S Sun Feb 4 17:13:39 2018 -100.70952 -100.70924 -100.70819 -18.83975 -18.83822 -18.79695 -18.79558 -10.06516 -10.06457 -10.00850 -9.99106 -9.98928 -9.98771 -9.98458 -9.18805 -9.18788 -9.18674 -7.01473 -7.01381 -7.01339 -7.00000 -6.99964 -6.99963 -6.99950 -6.99831 -6.99822 -1.04600 -1.04067 -0.97094 -0.96439 -0.80734 -0.79852 -0.79461 -0.74684 -0.69807 -0.67286 -0.64668 -0.59307 -0.54862 -0.52756 -0.48876 -0.48324 -0.47348 -0.46314 -0.45057 -0.44641 -0.43006 -0.42268 -0.41653 -0.40337 -0.38712 -0.38511 -0.38394 -0.36799 -0.36529 -0.34070 -0.33538 -0.29576 -0.29436 -0.27500 -0.27337 -0.27259 -0.27156 -0.26990 -0.26819 -0.26294 -0.26089 -0.08266 -0.07845 -0.05403 -0.04571 -0.04350 0.03071 0.04169 0.05976 0.07273 0.08355 0.09709 0.10428 0.11710 0.11946 0.13181 0.13777 0.14538 0.15593 0.16111 0.16838 0.17628 0.19117 0.22063 0.22937 0.24399 0.24846 0.25653 0.26384 0.26418 0.28180 0.28625 0.29959 0.31569 0.31957 0.33548 0.34264 0.35422 0.38280 0.39335 0.42609 0.44407 0.46717 0.47157 0.48908 0.49775 0.51716 0.57506 0.59185 0.59817 0.61178 0.62911 0.63132 0.65024 0.66526 0.68694 0.69837 0.70764 0.71010 0.72193 0.73704 0.77820 0.78999 0.81490 0.84118 0.84601 0.85332 0.85835 0.86322 0.86454 0.87921 0.88636 0.92749 0.99247 1.00590 1.04077 1.05343 1.07024 1.08451 1.11699 1.11957 1.17410 1.18930 1.22108 1.24463 1.30141 1.62716 1.62934 1.67968 1.71090 5.88105 5.88221 5.88596 5.89129 5.89231 5.89501 5.89883 5.90285 5.91380 8.62308 8.64344 8.66002 22.32825 22.33716 22.41167 22.54228 22.54664 22.55329 22.57682 41.46920 41.48253 41.49433 41.50044 217.49414 217.51648 217.53458 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 Cl Cl Cl O O O O C C C C C C C H H H H H H H H H -0.046419 -0.003362 -0.001964 -0.266127 -0.248041 -0.207130 -0.206629 0.034760 -0.346631 -0.625088 0.365145 0.350893 -0.700501 -0.695233 0.298109 0.242989 0.275433 0.287380 0.310005 0.297644 0.294860 0.293901 0.296004 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 Cl Cl Cl O O O O C C C C C C C -0.046419 -0.003362 -0.001964 -0.266127 -0.248041 -0.207130 -0.206629 0.332869 0.171791 -0.027703 0.365145 0.350893 -0.107996 -0.105328 0.00000 -1.28932140e-01 5.83877364e-01 -1.34447942e+00 1.21733149e+02 2.32871225e+00 1.15519891e+02 -8.35953598e+00 -9.30408021e+00 9.72686301e+01 -6.1803 -3.9092 0.0019 0.0025 0.0026 2.9233 13.9905 19.2812 30.1447 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 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