Gaussian 09 GINC-KIMIK2024 CBGUSER 000072864 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 147.538 0 1 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3368.inp" -scrdir="/scratch/" chk=000072864.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000072864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 10 4 6 4 5 6 7 8 11 10 9 12 9 13 14 15 16 17 1.7271 1.2453 1.3948 1.3949 1.458 1.3949 1.3949 1.0871 1.523 1.3948 1.0871 1.3949 1.0861 1.0861 1.0928 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 8 2 2 3 4 4 9 5 5 9 7 7 8 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 3 7 7 8 11 11 3 10 10 9 12 12 9 13 13 8 14 14 15 16 17 16 17 17 120.0038 121.936 118.0602 121.4725 118.5314 119.9961 119.9956 120.9296 119.0744 121.3123 118.535 120.1527 120.0064 120.9206 119.0731 120.0041 120.008 119.9878 119.9941 120.016 119.9899 109.2446 110.7658 109.0568 109.2543 110.315 108.1958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 11 11 2 2 2 3 3 3 4 4 12 12 5 5 13 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 2 10 2 10 9 12 9 12 9 13 9 13 15 16 17 15 16 17 8 14 8 14 7 14 7 14 179.9637 0.0046 -0.0403 -179.9994 -0.0088 179.7565 179.9951 -0.2397 -60.0006 120.0333 119.9955 -59.9706 -179.9561 0.0322 0.0042 179.9926 0.0042 179.9466 -179.7654 0.177 -69.9663 169.6412 50.6741 110.0007 -10.3918 -129.3589 -0.0088 -179.9982 -179.9974 0.0132 0.0046 179.9941 -179.9379 0.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2936 LenP2D= 10403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.37D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00306 0.01706 0.02043 0.02147 0.02156 0.02157 0.02159 0.02162 0.02200 0.02249 0.03656 0.06859 0.06956 0.14094 0.15812 0.15928 0.16000 0.16018 0.16167 0.16322 0.19867 0.21933 0.22620 0.24343 0.25159 0.25817 0.28147 0.30199 0.33772 0.34429 0.34533 0.34909 0.35159 0.35255 0.35279 0.35828 0.39809 0.42995 0.44271 0.45940 0.46561 0.48677 0.51408 0.82472 RFO step: Lambda=-2.41255271D-09. 1 2 0.00010939 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.43584 2.38310 2.69151 2.69559 2.85609 2.66566 2.66004 2.06736 2.89225 2.66670 2.06699 2.67103 2.06857 2.06933 2.09195 2.08659 2.07988 2.03734 2.16941 2.07625 2.14192 2.01582 2.12497 2.13253 2.07329 2.07725 2.13217 2.09417 2.05673 2.09366 2.08339 2.10613 2.08669 2.09584 2.10065 2.09098 2.08702 2.10517 1.93481 1.95805 1.88840 1.88212 1.88424 1.91495 3.09761 -0.00925 -0.06476 3.11157 0.02062 -3.13787 -3.10136 0.02334 -0.35742 2.80026 2.76297 -0.36254 -3.11650 0.02306 -0.00728 3.13227 -0.01524 3.12753 -3.13991 0.00287 -1.84437 2.33353 0.21864 1.28150 -0.82378 -2.93868 0.01318 -3.13431 -3.12635 0.00935 -0.00219 -3.13782 3.13822 0.00259 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00010 0.00009 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00033 -0.00028 -0.00032 -0.00037 -0.00032 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00005 -0.00007 0.00001 -0.00003 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00007 0.00004 -0.00003 0.00008 0.00004 0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00016 0.00020 0.00010 0.00006 0.00009 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00005 -0.00002 0.00009 -0.00006 0.00000 0.00000 0.00006 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00014 0.00005 0.00020 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00017 -0.00009 -0.00022 -0.00031 -0.00023 -0.00036 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00001 3.43581 2.38312 2.69154 2.69560 2.85608 2.66567 2.66004 2.06737 2.89224 2.66670 2.06700 2.67103 2.06857 2.06934 2.09198 2.08659 2.07988 2.03734 2.16940 2.07626 2.14192 2.01584 2.12495 2.13254 2.07325 2.07727 2.13217 2.09417 2.05673 2.09368 2.08336 2.10614 2.08668 2.09585 2.10066 2.09097 2.08702 2.10518 1.93476 1.95808 1.88841 1.88207 1.88422 1.91504 3.09755 -0.00925 -0.06476 3.11163 0.02064 -3.13782 -3.10140 0.02333 -0.35743 2.80040 2.76302 -0.36234 -3.11647 0.02309 -0.00731 3.13224 -0.01525 3.12753 -3.13995 0.00284 -1.84454 2.33344 0.21842 1.28119 -0.82401 -2.93903 0.01322 -3.13431 -3.12631 0.00935 -0.00220 -3.13780 3.13819 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000481 0.000109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.755727e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 10 4 6 4 5 6 7 8 11 10 9 12 9 13 14 15 16 17 1.8182 1.2611 1.4243 1.4264 1.5114 1.4106 1.4076 1.094 1.5305 1.4112 1.0938 1.4134 1.0946 1.095 1.107 1.1042 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 1 1 3 3 3 8 2 2 3 4 4 9 5 5 9 7 7 8 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 3 7 7 8 11 11 3 10 10 9 12 12 9 13 13 8 14 14 15 16 17 16 17 17 116.7313 124.2979 118.9604 122.7227 115.498 121.7519 122.1847 118.7909 119.0175 122.1644 119.9871 117.8421 119.958 119.3694 120.6725 119.5583 120.083 120.3586 119.8041 119.5777 120.6174 110.8565 112.1883 108.1974 107.8375 107.9591 109.7186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 11 11 2 2 2 3 3 3 4 4 12 12 5 5 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 2 10 2 10 9 12 9 12 9 13 9 13 15 16 17 15 16 17 8 14 8 14 7 14 7 177.4798 -0.5299 -3.7103 178.28 1.1812 -179.7866 -177.6951 1.3371 -20.4788 160.443 158.3064 -20.7718 -178.5622 1.3211 -0.4172 179.4661 -0.8733 179.1944 -179.9033 0.1643 -105.6744 133.7015 12.5272 73.4246 -47.1994 -168.3737 0.7554 -179.5826 -179.1264 0.5356 -0.1253 -179.7838 179.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.538 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.155708 0.000000 2.728315 2.358781 0.000000 1.727078 3.058842 1.394819 0.000000 4.018933 3.403187 1.394887 2.416002 0.000000 3.076787 1.245336 1.457994 2.494543 2.446383 0.000000 2.688830 4.378064 2.415899 1.394876 2.789698 3.765488 0.000000 4.516448 4.625231 2.415954 2.789722 1.394879 3.733771 2.415891 0.000000 3.992211 5.018607 2.789755 2.416038 2.416051 4.247201 1.394835 1.394879 0.000000 4.190128 2.383820 2.583839 3.669139 3.149081 1.523041 4.846596 4.465834 5.170170 0.000000 4.892513 3.598364 2.164798 3.407338 1.087116 2.663135 3.876707 2.145060 3.394889 2.991323 0.000000 2.839259 5.143134 3.407166 2.164657 3.876670 4.655221 1.087073 3.394723 2.144970 5.752188 4.963599 0.000000 5.602510 5.503414 3.400265 3.875827 2.154221 4.599610 3.400068 1.086106 2.154006 5.165256 2.466364 4.288973 0.000000 4.843053 6.085646 3.875823 3.400332 3.400174 5.333208 2.154235 2.153996 1.086067 6.224723 4.289071 2.466387 2.480599 0.000000 5.116464 2.762079 3.222553 4.475986 3.468645 2.147314 5.597406 4.829941 5.742711 1.092776 2.970898 6.569481 5.368731 6.781107 0.000000 4.408593 3.274353 2.661770 3.673323 2.966070 2.167108 4.649077 4.113166 4.829778 1.093500 2.846934 5.558087 4.739815 5.818845 1.782694 0.000000 4.258116 2.637625 3.336809 4.166479 4.133045 2.145321 5.434399 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2S 17 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97460 1.00939 1.09130 0.92102 1.79927 1.78737 1.80210 0.22699 0.22805 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-5.4325 1.4852 -42.7390 52.0184 8.5894 -7.1102 21.2078 -11.3332 -1.9074 13.7811 5.6480 0.9947 -1089.1556 -797.3288 -162.3927 20.6660 -20.2927 1.7218 -0.2050 12.9067 -8.9223 -300.2164 -237.4659 -172.4297 7.6934 6.4572 4.2701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.971627 0.000000 2.852026 2.429788 0.000000 1.818169 3.013740 1.424284 0.000000 4.141431 3.664667 1.426446 2.427147 0.000000 3.272112 1.261081 1.511376 2.595926 2.531165 0.000000 2.739281 4.408477 2.476477 1.410605 2.809240 3.886069 0.000000 4.632661 4.878722 2.480969 2.818145 1.407632 3.843552 2.443759 0.000000 4.074030 5.178057 2.864842 2.443199 2.437672 4.374662 1.411157 1.413446 0.000000 4.745765 2.421186 2.605264 3.923056 2.956147 1.530512 5.063658 4.354000 5.239525 0.000000 5.023397 3.928788 2.175945 3.421306 1.094000 2.709784 3.903205 2.161539 3.424259 2.545196 0.000000 2.815212 5.092532 3.457710 2.167865 3.902897 4.761617 1.093806 3.440149 2.182334 6.033023 4.996883 0.000000 5.727059 5.809549 3.466803 3.912756 2.173564 4.704252 3.438519 1.094640 2.181747 4.955829 2.487018 4.350568 0.000000 4.909420 6.254270 3.959836 3.432648 3.435147 5.469617 2.171634 2.184841 1.095044 6.302553 4.334086 2.509701 2.524399 0.000000 5.418654 3.066176 2.997821 4.396131 2.969743 2.185036 5.404215 4.315228 5.372853 1.107013 2.278191 6.430869 4.749250 6.391446 0.000000 5.076870 3.229016 2.831070 4.109829 2.903994 2.199567 5.096710 4.183678 5.130668 1.104174 2.431606 6.080708 4.686935 6.140674 1.787044 0.000000 5.181311 2.515790 3.503349 4.694147 4.036218 2.146152 5.943772 5.436469 6.255024 1.100624 3.635927 6.846879 6.056344 7.331841 1.785557 1.802956 0.000000 1.3650436 1.1538574 0.6368711 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2920 LenP2D= 10298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.80D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.496533524975 -843.468429838361 0.028103686614 -843.636016525041 -0.167586686680 -843.672742656540 -0.036726131499 -843.719180297416 -0.046437640876 -843.721984872040 -0.002804574624 -843.722341315475 -0.000356443436 -843.722365610340 -0.000024294864 -843.722368294990 -0.000002684650 -843.722368656509 -0.000000361520 -843.722368664986 -0.000000008477 -843.722368694674 -0.000000029687 -843.722368854256 -0.000000159583 -843.722368878876 -0.000000024620 -843.722368879769 -0.000000000893 -843.722368879780 -0.000000000011 -843.722368879778 0.000000000002 -843.722368880 17 8.411688379308e+02 -3.118346333519e+03 8.678557114639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189315. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01251386e+00 1.05580442e+00 -7.75895534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020053665 -0.036475755 -0.004969014 0.011550926 -0.014235908 0.019765328 -0.001740796 0.003299381 -0.004386516 -0.019151860 0.016959600 0.004832089 -0.007014633 0.010434464 -0.002038429 0.028700734 0.005675066 -0.006469469 -0.009613021 -0.008788949 -0.001310404 -0.005410397 0.012394993 0.002695270 -0.009103837 0.000412566 -0.000245387 -0.015383903 0.000197558 -0.004905459 0.005168506 0.003724542 -0.000067547 -0.000136759 -0.005809662 -0.000877644 -0.002976321 0.005321965 0.000950694 -0.005985638 -0.000987006 -0.000364025 0.006370179 0.005354839 0.001928295 -0.002179630 0.004542760 -0.005479125 0.006852785 -0.002020455 0.000941343 0.036475755 0.010185454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.734645498319 -843.734663821591 -0.000018323273 -843.734663941291 -0.000000119700 -843.734663950074 -0.000000008782 -843.734664027102 -0.000000077028 -843.734664029084 -0.000000001982 -843.734664029306 -0.000000000222 -843.734664029319 -0.000000000013 -843.734664029323 -0.000000000004 -843.734664029 9 8.405082042295e+02 -3.094672081941e+03 8.565054799893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188125. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -100.703879 -18.759362 -10.000180 -9.983412 -9.944290 -9.935688 -9.935587 -9.933038 -9.930130 -9.905532 -9.182848 -7.008931 -6.995223 -6.993818 -0.955983 -0.820546 -0.770152 -0.721433 -0.682737 -0.671149 -0.588253 -0.562147 -0.513341 -0.467261 -0.439054 -0.422082 -0.415561 -0.404632 -0.396433 -0.370145 -0.360692 -0.355255 -0.337533 -0.331608 -0.317807 -0.297695 -0.269027 -0.252169 -0.231898 -0.201986 -0.102832 -0.061731 -0.024384 -0.017306 0.082347 0.082668 0.101186 0.114494 0.121505 0.127996 0.136316 0.165373 0.168674 0.188936 0.193927 0.225220 0.236310 0.242156 0.249509 0.262101 0.265221 0.300530 0.311393 0.317798 0.330908 0.338438 0.347104 0.354701 0.368419 0.379252 0.387298 0.389761 0.404463 0.420536 0.435663 0.444399 0.472367 0.495778 0.506966 0.530585 0.570540 0.594722 0.605922 0.610137 0.667425 0.670041 0.696890 0.730997 0.739171 0.782623 0.797964 0.864801 0.883770 0.905996 0.927684 0.953243 0.974860 1.034799 1.056716 1.074594 1.101652 1.112866 1.146029 1.189178 1.242168 1.333148 1.440116 1.644086 5.879829 5.910147 5.934375 8.841371 22.252739 22.487737 22.540239 22.554383 22.606467 22.642692 22.655227 22.751403 41.531965 217.747934 137.016827 29.116920 15.956984 15.956033 15.954209 15.954482 15.955888 15.954666 15.955440 15.954706 21.398179 20.478726 20.497128 20.498525 2.628601 1.810654 2.310911 1.614502 1.986497 1.573804 1.568592 1.569564 1.532639 1.367627 1.416688 1.589675 1.244713 1.088161 1.595526 1.667199 1.273323 1.353921 1.523264 1.672484 1.642696 1.700461 2.347566 1.321823 1.763964 2.440535 1.796654 1.478545 1.878170 2.585591 1.770452 1.288281 1.220392 1.193111 1.177042 1.212400 1.226837 1.131304 1.351662 1.137740 1.493023 1.592834 1.246664 1.270767 1.288424 1.471317 1.290213 1.439962 1.724121 1.446648 1.416289 2.164972 1.743373 1.631776 1.530188 2.142615 1.910321 1.787304 1.852493 2.295309 1.778990 1.887747 2.232567 2.185029 2.349797 2.681265 2.256810 3.052568 2.162444 2.309453 2.878132 2.439441 3.139839 2.548847 2.819396 2.341911 2.707965 2.787623 3.024358 3.051089 2.951564 2.927050 3.008420 2.970415 2.899629 2.751604 2.709389 2.742298 2.999576 3.026055 2.912927 2.690195 2.931688 5.145651 16.518072 16.578414 16.510882 34.879932 57.411493 57.410042 57.406894 57.404716 57.388268 57.390580 57.396895 57.381843 105.845244 561.963485 8.405082042295D+02 PT1033.700S Tue Jun 6 10:14:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H 0.024368 -0.172382 0.471086 -0.371029 -0.353580 0.069313 -0.218471 -0.233869 -0.219859 -0.738917 0.247680 0.260350 0.241533 0.243007 0.250998 0.235712 0.264059 0.00000 -9.93569 -9.93559 -9.93304 -9.93013 -9.90553 -9.18285 -7.00893 -6.99522 -6.99382 -0.95598 -0.82055 -0.77015 -0.72143 -0.68274 -0.67115 -0.58825 -0.56215 -0.51334 -0.46726 -0.43905 -0.42208 -0.41556 -0.40463 -0.39643 -0.37015 -0.36069 -0.35525 -0.33753 -0.33161 -0.31781 -0.29769 -0.26903 -0.25217 -0.23190 -0.20199 -0.10283 -0.06173 -0.02438 -0.01731 0.08235 0.08267 0.10119 0.11449 0.12150 0.12800 0.13632 0.16537 0.16867 0.18894 0.19393 0.22522 0.23631 0.24216 0.24951 0.26210 0.26522 0.30053 0.31139 0.31780 0.33091 0.33844 0.34710 0.35470 0.36842 0.37925 0.38730 0.38976 0.40446 0.42054 0.43566 0.44440 0.47237 0.49578 0.50697 0.53059 0.57054 0.59472 0.60592 0.61014 0.66743 0.67004 0.69689 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97491 1.00969 1.09540 0.91977 1.80152 1.78385 1.80187 0.22705 0.22879 0.22776 0.91153 0.68301 0.90788 0.90004 0.60046 0.96168 1.13257 0.85910 0.98041 0.86893 1.26018 1.12263 0.97324 0.36801 0.28641 0.33992 1.17436 0.81392 0.75256 0.44928 0.90498 0.89936 0.79669 -0.08534 -0.32394 0.22075 1.17451 0.81383 0.74504 0.72378 0.92097 0.79724 0.80456 0.09168 -0.04328 0.24445 1.17440 0.81400 0.75512 0.56804 0.93022 0.92764 0.74772 0.03603 0.12913 0.24143 1.17466 0.81386 0.79311 0.34249 0.89521 0.85275 0.70084 0.06784 0.07790 0.15096 1.17439 0.81408 0.75566 0.51449 0.90109 0.94580 0.76685 -0.01042 0.12889 0.22850 1.17439 0.81414 0.75439 0.52564 0.91628 0.93621 0.75985 0.02373 0.10699 0.23831 1.17444 0.81414 0.76004 0.52678 0.94611 0.91021 0.73982 0.14802 -0.04167 0.23409 1.17420 0.81427 0.72682 0.71673 0.92992 0.89328 0.91245 0.24843 0.17188 0.19589 0.51684 0.23726 0.51086 0.22720 0.51468 0.24777 0.51430 0.24511 0.50407 0.26005 0.50602 0.25254 0.50518 0.22976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.003056 -0.191411 0.397378 -0.272786 -0.323727 0.130382 -0.219343 -0.249935 -0.211985 -0.783882 0.245904 0.261934 0.237551 0.240584 0.235886 0.241444 0.265062 0.00000 -1.16947952e+00 1.50363185e+00 -3.24983366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9725 3.8219 -0.8260 4.9117 -62.0322 -62.9627 -67.1583 6.6223 -3.0091 -0.1740 2.0189 1.0884 -3.1072 6.6223 -3.0091 -0.1740 -42.3572 75.8241 18.8576 -9.7518 36.0729 2.7871 5.0730 20.7161 6.1266 1.0229 -1124.0180 -960.4212 -107.3575 34.2098 21.6591 -10.0851 26.0102 48.1755 23.4214 -347.1451 -225.7004 -189.9267 9.5049 14.4936 1.0523 0 -843.734664 6.356E-9 7.724E-6 1.5009708,0.8091818,-2.3101525,4.9235287,-2.2371645,-0.1293673 C01 [X(C8H7Cl1O1)] -1.1694795 1.5036318 -0.3249834 @ -0.000005573 0.000006958 -0.000001463 0.000004652 -0.000011580 0.000007928 0.000004445 0.000020972 0.000007115 0.000005494 -0.000027210 0.000002636 -0.000004873 -0.000003992 0.000001611 -0.000001860 0.000001083 -0.000021464 -0.000007090 0.000011834 -0.000000139 0.000002094 0.000005332 0.000001112 -0.000002247 0.000001380 0.000004311 0.000000707 -0.000014051 -0.000016369 0.000008810 -0.000000168 -0.000001917 -0.000001187 -0.000001205 0.000001462 0.000001564 0.000004179 0.000002695 -0.000001203 0.000003081 0.000003222 -0.000000474 0.000003448 0.000002831 -0.000005135 0.000003321 0.000001907 0.000001874 -0.000003382 0.000004522 147.538 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000072864 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6458.inp" -scrdir="/scratch/" chk=000072864-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 000072864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000113 0.000026 0.038804 0.009930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.9237448322 122 280 122 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.971626 0.000000 2.852026 2.429787 0.000000 1.818170 3.013740 1.424283 0.000000 4.141430 3.664666 1.426446 2.427147 0.000000 3.272112 1.261081 1.511375 2.595926 2.531165 0.000000 2.739281 4.408478 2.476478 1.410605 2.809240 3.886070 0.000000 4.632661 4.878721 2.480969 2.818145 1.407632 3.843552 2.443760 0.000000 4.074029 5.178057 2.864842 2.443199 2.437672 4.374661 1.411156 1.413446 0.000000 4.745765 2.421186 2.605263 3.923055 2.956146 1.530512 5.063658 4.353999 5.239524 0.000000 5.023397 3.928788 2.175945 3.421306 1.094001 2.709784 3.903206 2.161539 3.424259 2.545196 0.000000 2.815212 5.092532 3.457710 2.167865 3.902897 4.761617 1.093806 3.440150 2.182334 6.033023 4.996883 0.000000 5.727060 5.809550 3.466804 3.912756 2.173565 4.704253 3.438519 1.094640 2.181748 4.955829 2.487019 4.350569 0.000000 4.909420 6.254270 3.959837 3.432648 3.435148 5.469617 2.171634 2.184841 1.095044 6.302553 4.334086 2.509701 2.524399 0.000000 5.418653 3.066176 2.997821 4.396131 2.969743 2.185035 5.404215 4.315228 5.372853 1.107013 2.278191 6.430870 4.749251 6.391447 0.000000 5.076870 3.229017 2.831071 4.109829 2.903994 2.199567 5.096711 4.183678 5.130669 1.104174 2.431606 6.080708 4.686936 6.140675 1.787044 0.000000 5.181311 2.515790 3.503348 4.694146 4.036218 2.146152 5.943773 5.436469 6.255023 1.100624 3.635927 6.846879 6.056344 7.331841 1.785556 1.802956 0.000000 C8H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:10,8,9,5,7,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17ClO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7s8;s6;s5;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.3650437 1.1538576 0.6368712 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= 3081 NPrTT= 15455 LenC2= 2920 LenP2D= 10298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.80D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.525972726315 -843.252742139280 0.273230587036 -843.583879374515 -0.331137235235 -843.686873357092 -0.102993982578 -843.722338635813 -0.035465278720 -843.733003111302 -0.010664475489 -843.734446593497 -0.001443482195 -843.734567696629 -0.000121103133 -843.734589070148 -0.000021373518 -843.734590619353 -0.000001549206 -843.734671441067 -0.000080821714 -843.734671458019 -0.000000016953 -843.734671497919 -0.000000039900 -843.734671633623 -0.000000135704 -843.734671643666 -0.000000010042 -843.734671644140 -0.000000000475 -843.734671644284 -0.000000000143 -843.734671644293 -0.000000000010 -843.734671644290 0.000000000003 -843.734671644 19 8.405083438491e+02 -3.094672540015e+03 8.565057796897e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29188325. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29179117. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 2.76D+02 1.05D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 6.81D+01 1.76D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 3.59D-01 1.05D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.75D-04 1.23D-03. 38 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 4.29D-08 2.38D-05. 6 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 5.34D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 9.14D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.109 7.400 117.868 -0.812 -0.158 44.209 238.041 35.333 249.765 -7.478 -3.257 67.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT433.200S Wed Jun 7 11:58:33 2017 -100.70386 -18.75936 -10.00018 -9.98340 -9.94429 -9.93569 -9.93558 -9.93303 -9.93013 -9.90553 -9.18283 -7.00892 -6.99521 -6.99380 -0.95598 -0.82054 -0.77015 -0.72143 -0.68273 -0.67115 -0.58825 -0.56215 -0.51334 -0.46726 -0.43905 -0.42208 -0.41556 -0.40463 -0.39643 -0.37014 -0.36069 -0.35525 -0.33753 -0.33160 -0.31780 -0.29769 -0.26903 -0.25217 -0.23190 -0.20199 -0.10283 -0.06173 -0.02439 -0.01730 0.08235 0.08267 0.10119 0.11449 0.12151 0.12800 0.13632 0.16538 0.16868 0.18894 0.19393 0.22523 0.23631 0.24217 0.24952 0.26210 0.26524 0.30052 0.31144 0.31780 0.33093 0.33845 0.34711 0.35471 0.36842 0.37925 0.38737 0.38976 0.40446 0.42054 0.43565 0.44441 0.47237 0.49575 0.50696 0.53058 0.57055 0.59473 0.60593 0.61016 0.66743 0.67006 0.69690 0.73098 0.73914 0.78264 0.79797 0.86482 0.88377 0.90600 0.92768 0.95324 0.97485 1.03480 1.05671 1.07460 1.10165 1.11287 1.14606 1.18919 1.24218 1.33315 1.44012 1.64412 5.87981 5.91016 5.93433 8.84139 22.25274 22.48774 22.54024 22.55439 22.60647 22.64269 22.65523 22.75141 41.53196 217.74795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.003046 -0.191419 0.397435 -0.272732 -0.323847 0.130377 -0.219346 -0.249918 -0.212028 -0.783860 0.245931 0.261946 0.237540 0.240599 0.235875 0.241441 0.265053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.003046 -0.191419 0.397435 -0.272732 -0.077916 0.130377 0.042599 -0.012379 0.028571 -0.041491 0.00000 -1.05199805e+00 -1.59057771e+00 3.11961208e-01 1.23108930e+02 7.40014918e+00 1.17868384e+02 -8.12026533e-01 -1.57645991e-01 4.42090871e+01 -8.3253 -0.0035 -0.0009 0.0011 6.6290 8.2417 34.4981 108.5842 160.6982 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 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 34.3054 108.5824 160.6951 188.0597 200.6844 282.7387 341.2259 397.2241 419.4791 469.0794 504.3315 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