Gaussian 09 GINC-KIMIK2022 CBGUSER 000269681 EM64L-G09RevD.01 27-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 167.52609999999999 0 1 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32707.inp" -scrdir="/scratch/" chk=000269681.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 000269681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 3 0 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 7 5 8 6 11 8 7 12 13 8 9 14 15 10 16 11 17 18 1.7839 1.4541 1.386 1.4106 1.3879 1.2077 1.5182 1.1069 1.1084 1.4625 1.3779 1.1066 1.1116 1.4352 1.0776 1.3756 1.074 1.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 7 7 12 3 3 8 1 1 1 5 5 14 2 2 4 6 6 10 9 9 11 3 3 10 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 7 12 13 12 13 13 8 9 9 5 14 15 14 15 15 4 6 6 10 16 16 11 17 17 10 18 18 117.2228 105.2223 110.0235 109.2139 100.8375 111.8968 113.257 111.0224 115.1903 110.3385 134.469 108.8837 108.3541 107.9471 111.8517 111.4977 108.184 121.5626 108.0574 130.3798 106.6393 126.9062 126.4542 106.6322 125.5256 127.8422 111.1677 113.0452 135.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 11 11 6 6 2 2 2 12 12 12 13 13 13 3 3 9 9 3 3 8 8 6 6 16 16 9 9 17 17 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 5 5 5 8 8 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 12 13 4 6 8 9 10 18 1 14 15 1 14 15 1 14 15 2 4 2 4 10 16 10 16 11 17 11 17 3 18 3 18 74.3982 -48.7875 -165.7567 1.7677 -178.3635 -179.5794 -0.0441 0.0578 -179.9469 57.5505 177.2687 -61.4451 179.1502 -61.1315 60.1546 -54.4396 65.2786 -173.4352 -173.7564 6.0968 6.8542 -173.2925 0.0152 -179.8084 179.4259 -0.3977 0.0202 -179.91 179.8449 -0.0853 -0.0494 179.9567 179.8787 -0.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3291 LenP2D= 11319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.73D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00760 0.01147 0.01736 0.01870 0.01921 0.02036 0.02111 0.02288 0.03978 0.04964 0.05239 0.05664 0.05860 0.06119 0.11654 0.13704 0.14809 0.14950 0.16000 0.16011 0.16089 0.20741 0.21106 0.22380 0.22692 0.24740 0.24979 0.25184 0.26695 0.29123 0.31363 0.32698 0.32855 0.32945 0.33066 0.35804 0.36317 0.36828 0.37285 0.38028 0.39501 0.41845 0.44294 0.47798 0.49100 0.50454 0.88727 RFO step: Lambda=-8.07838109D-07. 1 2 3 0.00201063 0.00000358 0.00000000 0.00000821 0.00000779 0.00000779 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.56402 2.79819 2.66746 2.66830 2.63922 2.36984 2.87851 2.09256 2.07952 2.76409 2.63276 2.08103 2.07602 2.72112 2.05451 2.62645 2.05546 2.05322 2.01297 1.85420 1.96539 1.90441 1.82161 1.89376 1.94998 1.92796 2.04822 1.91285 2.32204 1.94451 1.84251 1.85586 1.92604 1.96056 1.92976 2.15569 1.90637 2.22112 1.86805 2.18291 2.23222 1.86165 2.21822 2.20331 1.92801 2.01635 2.33882 1.40909 -0.69477 -2.75572 0.02938 -3.11617 -3.13527 -0.00553 0.00529 -3.13770 1.14327 -3.09905 -0.93691 -3.02994 -0.98908 1.17306 -0.90028 1.14058 -2.98047 -3.10357 0.03387 0.05330 -3.09244 0.00372 -3.13437 3.13091 -0.00719 -0.00043 -3.14075 3.13754 -0.00278 -0.00307 3.14028 3.13726 -0.00257 0.00001 0.00008 0.00011 0.00004 0.00005 -0.00008 0.00004 0.00000 -0.00003 0.00014 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00008 -0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00003 0.00001 0.00010 0.00016 -0.00017 -0.00009 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00008 -0.00005 -0.00009 -0.00006 -0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00012 0.00001 0.00008 -0.00003 0.00028 -0.00009 0.00000 -0.00014 -0.00016 -0.00009 -0.00019 -0.00004 0.00012 -0.00033 -0.00001 -0.00006 0.00006 -0.00019 -0.00010 -0.00007 -0.00014 -0.00019 0.00076 -0.00017 -0.00042 -0.00026 -0.00012 0.00053 0.00011 0.00013 0.00007 0.00012 -0.00017 -0.00008 -0.00009 -0.00031 0.00019 0.00016 0.00012 0.00001 0.00004 0.00007 -0.00004 -0.00006 0.00010 -0.00008 0.00014 -0.00005 0.00018 -0.00016 -0.00003 -0.00011 -0.00032 -0.00029 -0.00153 -0.00130 0.00156 0.00239 -0.00242 -0.00128 0.00022 0.00018 0.00056 -0.00001 -0.00005 0.00033 0.00058 0.00054 0.00092 0.00060 0.00083 -0.00049 -0.00025 -0.00149 -0.00091 -0.00046 0.00011 -0.00001 0.00055 -0.00061 -0.00004 0.00153 0.00011 0.00097 -0.00045 0.00011 0.00018 -0.00007 0.00014 0.00018 -0.00031 0.00026 0.00001 -0.00018 0.00084 0.00001 0.00003 -0.00003 0.00039 0.00015 0.00014 0.00022 0.00033 -0.00073 0.00042 -0.00008 0.00050 0.00054 -0.00034 -0.00024 -0.00034 -0.00010 -0.00023 0.00035 -0.00012 -0.00007 0.00043 0.00072 -0.00049 -0.00047 0.00031 -0.00040 0.00010 0.00004 0.00011 -0.00016 0.00015 -0.00026 0.00011 -0.00037 0.00017 0.00021 0.00415 0.00428 0.00415 0.00052 0.00049 0.00009 0.00150 -0.00175 -0.00102 0.00143 0.00173 0.00130 0.00178 0.00208 0.00165 0.00097 0.00127 0.00084 -0.00260 -0.00262 -0.00441 -0.00444 -0.00071 -0.00039 0.00100 0.00132 -0.00037 0.00010 -0.00069 -0.00022 0.00133 0.00041 0.00087 -0.00005 0.00039 0.00009 -0.00007 0.00000 0.00003 -0.00040 0.00007 -0.00003 -0.00006 0.00051 0.00000 -0.00003 0.00003 0.00020 0.00005 0.00006 0.00008 0.00014 0.00003 0.00024 -0.00051 0.00025 0.00042 0.00019 -0.00013 -0.00021 -0.00004 -0.00011 0.00018 -0.00019 -0.00016 0.00012 0.00091 -0.00034 -0.00036 0.00028 -0.00040 0.00012 0.00001 0.00005 -0.00006 0.00007 -0.00013 0.00005 -0.00019 0.00001 0.00018 0.00404 0.00396 0.00386 -0.00101 -0.00081 0.00164 0.00389 -0.00417 -0.00230 0.00166 0.00191 0.00187 0.00177 0.00203 0.00199 0.00155 0.00181 0.00177 -0.00200 -0.00179 -0.00490 -0.00469 -0.00219 -0.00131 0.00054 0.00143 -0.00038 0.00065 -0.00130 -0.00027 0.00286 0.00052 0.00184 -0.00051 3.56442 2.79828 2.66739 2.66831 2.63925 2.36944 2.87858 2.09253 2.07945 2.76460 2.63276 2.08100 2.07605 2.72132 2.05456 2.62651 2.05554 2.05336 2.01301 1.85444 1.96488 1.90465 1.82203 1.89395 1.94984 1.92775 2.04818 1.91273 2.32222 1.94432 1.84235 1.85597 1.92694 1.96022 1.92940 2.15597 1.90597 2.22124 1.86806 2.18296 2.23216 1.86172 2.21809 2.20337 1.92782 2.01635 2.33901 1.41313 -0.69082 -2.75186 0.02837 -3.11698 -3.13363 -0.00164 0.00112 -3.14000 1.14493 -3.09713 -0.93504 -3.02817 -0.98705 1.17504 -0.89873 1.14239 -2.97870 -3.10557 0.03208 0.04840 -3.09713 0.00153 -3.13568 3.13145 -0.00576 -0.00081 -3.14010 3.13623 -0.00305 -0.00021 3.14080 3.13910 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000051 0.008381 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074964e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 7 5 8 6 11 8 7 12 13 8 9 14 15 10 16 11 17 18 1.886 1.4807 1.4116 1.412 1.3966 1.2541 1.5232 1.1073 1.1004 1.4627 1.3932 1.1012 1.0986 1.44 1.0872 1.3899 1.0877 1.0865 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 2 2 2 7 7 12 3 3 8 1 1 1 5 5 14 2 2 4 6 6 10 9 9 11 3 3 10 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 7 12 13 12 13 13 8 9 9 5 14 15 14 15 15 4 6 6 10 16 16 11 17 17 10 18 18 115.3349 106.2377 112.6084 109.1144 104.3706 108.5046 111.7254 110.4637 117.3542 109.5981 133.0431 111.4122 105.5678 106.3329 110.3538 112.332 110.5671 123.5119 109.227 127.2607 107.0313 125.0713 127.897 106.6649 127.0945 126.2406 110.467 115.5281 134.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 5 5 11 11 6 6 2 2 2 12 12 12 13 13 13 3 3 9 9 3 3 8 8 6 6 16 16 9 9 17 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 5 5 5 8 8 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 12 13 4 6 8 9 10 18 1 14 15 1 14 15 1 14 15 2 4 2 4 10 16 10 16 11 17 11 17 3 18 3 80.7352 -39.8076 -157.8911 1.6833 -178.5436 -179.6378 -0.317 0.3033 -179.7769 65.5047 -177.5623 -53.6811 -173.603 -56.6699 67.2112 -51.5824 65.3506 -170.7682 -177.8216 1.9407 3.054 -177.1837 0.2131 -179.5865 179.3877 -0.4119 -0.0245 -179.9516 179.7676 -0.1595 -0.1759 179.9248 179.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.994537 0.000000 5.765566 3.594799 0.000000 4.209918 2.265331 2.869896 0.000000 2.690837 1.454136 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22407 0.97356 1.01249 1.08135 0.91924 1.80334 1.78239 1.80294 0.22746 0.22879 0.22749 0.92907 0.66712 0.92382 0.96757 0.51016 0.97363 1.13234 0.85933 0.94809 0.88207 0.99430 1.22842 1.22052 0.16683 0.41203 0.40976 1.13242 0.85921 0.96420 0.88799 1.00675 1.20755 1.20190 0.16358 0.36237 0.40875 1.13245 0.85921 0.97312 0.84080 1.27832 1.06020 1.07351 0.40568 0.25769 0.32806 1.17441 0.81418 0.75089 0.57992 0.70621 0.95804 0.92859 0.03786 0.20335 0.10905 1.17436 0.81398 0.76950 0.37189 0.80546 0.89248 0.86613 -0.06983 0.04005 0.15438 1.17432 0.81418 0.73097 0.75804 0.96896 0.74393 0.93449 0.27300 0.06085 0.16903 1.17448 0.81392 0.80513 0.18228 0.88092 0.83594 0.79116 0.06001 0.11961 0.12060 1.17436 0.81414 0.75891 0.51898 0.91146 0.89208 0.82807 0.07400 0.14127 0.21235 1.17434 0.81423 0.75677 0.47062 0.90306 0.90564 0.83682 0.04896 0.15723 0.19361 1.17446 0.81411 0.78073 0.44640 0.84260 0.84281 0.86577 0.09761 0.10690 0.18618 0.50802 0.25580 0.50949 0.24085 0.50711 0.22258 0.50216 0.19201 0.51131 0.19872 0.51491 0.21698 0.51701 0.21014 -0.7100 -0.7088 -1.7765 2.0402 -54.3696 -74.0847 -71.9787 10.1780 -2.2615 0.1155 12.4414 -7.2737 -5.1677 10.1780 -2.2615 0.1155 -106.9741 36.1244 -67.9006 -39.6420 33.6171 -20.3203 -25.4415 15.1020 -36.9758 0.7275 -2222.1478 -527.6564 -286.9018 156.2632 -171.0987 62.8240 7.6267 -127.6058 12.0607 -509.7063 -462.1670 -143.0676 36.6187 -38.1275 21.7118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.270360 0.000000 6.245198 3.650668 0.000000 4.677241 2.349435 2.882402 0.000000 2.823982 1.480738 4.891131 2.753386 0.000000 5.052959 2.343463 1.412004 2.435833 3.712027 0.000000 1.886001 2.499410 5.502866 3.256595 1.523244 4.431608 0.000000 4.214479 1.411560 2.455855 1.254063 2.444151 1.462694 3.187174 0.000000 5.300123 2.896268 2.292253 3.759011 4.376150 1.393195 5.123985 2.619596 0.000000 6.606678 4.278845 2.289044 4.676427 5.751581 2.278075 6.444390 3.727796 1.439953 0.000000 7.055386 4.576826 1.396617 4.241242 5.957458 2.246585 6.591544 3.618498 2.270026 1.389856 0.000000 3.797406 2.119581 4.957685 2.456038 1.107337 3.977148 2.148755 2.580909 4.867911 6.150606 6.152158 0.000000 2.959223 2.052407 5.658966 3.767164 1.100432 4.377697 2.184529 3.292963 4.781805 6.205530 6.599122 1.813612 0.000000 2.425803 3.447152 6.479897 3.996195 2.167921 5.451831 1.101235 4.126646 6.185933 7.515530 7.623850 2.464659 2.565817 0.000000 2.434996 2.748715 5.018587 2.777690 2.190630 4.153850 1.098583 2.945138 5.014522 6.201175 6.164174 2.561740 3.105083 1.808208 0.000000 4.841692 2.759542 3.337064 4.263752 4.168894 2.205369 4.940418 3.021579 1.087199 2.275672 3.327939 4.838666 4.349113 5.979795 5.038474 0.000000 7.300827 5.163167 3.336769 5.751480 6.642977 3.332996 7.331549 4.759565 2.268449 1.087703 2.214097 7.111079 6.995299 8.411740 7.139526 2.763804 0.000000 8.038899 5.593362 2.106884 4.964627 6.929352 3.250174 7.520200 4.528482 3.348324 2.282634 1.086518 7.042114 7.617604 8.531745 7.007067 4.390754 2.789351 0.000000 1.9809909 0.4462052 0.3962123 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3570 NPrTT= 18017 LenC2= 3270 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.81D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -955.776146103293 -955.720972864333 0.055173238960 -955.893823708778 -0.172850844445 -955.904149937339 -0.010326228562 -955.942030501378 -0.037880564039 -955.944965043581 -0.002934542203 -955.945681832757 -0.000716789177 -955.945718872592 -0.000037039835 -955.945723896206 -0.000005023614 -955.945866327034 -0.000142430828 -955.945866378282 -0.000000051248 -955.945866360941 0.000000017341 -955.945866523590 -0.000000162649 -955.945866528721 -0.000000005131 -955.945866529143 -0.000000000422 -955.945866529171 -0.000000000029 -955.945866529192 -0.000000000020 -955.945866529 17 9.530290144320e+02 -3.604347558030e+03 1.020285710817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79343805e-01 -2.78862588e-01 -6.98926906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003333831 -0.039031323 0.007566055 -0.007233748 -0.016372847 -0.015622594 0.004375802 -0.002610229 -0.001713840 0.005580699 0.058592050 0.041586677 0.003656530 0.002956469 -0.010008438 0.005853850 0.015467246 0.008415646 0.005330178 0.034688247 0.006885000 -0.011121499 -0.046571066 -0.032433990 -0.003438410 -0.003973677 -0.002044929 0.003684317 -0.003408796 -0.002870477 -0.004416197 0.006121477 0.004733337 0.003130911 -0.000192688 0.001833945 0.005768699 0.005125591 0.005419096 -0.002700704 -0.000461790 -0.002637343 0.003023787 -0.001795388 -0.007184538 0.005743472 -0.002655024 -0.002842744 -0.007571977 -0.006298555 -0.002103502 -0.012999542 0.000420303 0.003022636 0.058592050 0.015588471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.957523499508 -955.957566689429 -0.000043189920 -955.957564093966 0.000002595462 -955.957567366959 -0.000003272992 -955.957567402431 -0.000000035473 -955.957567440294 -0.000000037862 -955.957567441291 -0.000000000997 -955.957567441327 -0.000000000036 -955.957567441349 -0.000000000022 -955.957567441349 0.000000000000 -955.957567441 10 9.524550008186e+02 -3.566627642761e+03 1.001779816457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.689033 -18.851146 -18.815369 -18.770447 -10.044589 -9.982666 -9.979559 -9.976539 -9.966000 -9.935129 -9.931786 -9.167703 -6.993641 -6.979785 -6.979526 -1.043218 -1.015165 -0.941061 -0.778300 -0.755361 -0.724808 -0.686224 -0.614684 -0.570846 -0.556393 -0.510363 -0.495682 -0.453601 -0.443764 -0.428665 -0.415252 -0.410086 -0.391004 -0.381697 -0.379824 -0.368354 -0.351172 -0.338920 -0.313345 -0.274189 -0.269313 -0.255103 -0.253300 -0.240651 -0.232056 -0.097378 -0.031639 -0.020733 0.035548 0.036667 0.070051 0.089835 0.096069 0.103315 0.109570 0.128330 0.134050 0.142070 0.152494 0.171744 0.195722 0.209060 0.227077 0.233647 0.247628 0.256506 0.271023 0.277692 0.287883 0.293363 0.301961 0.316744 0.325623 0.338870 0.342486 0.361360 0.365349 0.381895 0.390226 0.399048 0.433310 0.459059 0.476590 0.500530 0.518255 0.567412 0.589312 0.600587 0.628218 0.664929 0.694833 0.719200 0.723078 0.746481 0.761485 0.770564 0.792468 0.829385 0.843107 0.857590 0.878151 0.908522 0.916937 0.939114 0.993128 1.051323 1.086313 1.093969 1.110175 1.111801 1.184961 1.198523 1.257729 1.352403 1.671566 1.682245 1.751948 5.900360 5.906786 5.921480 8.638283 22.263345 22.409386 22.444954 22.529786 22.574233 22.607556 22.692457 41.475006 41.507851 41.540309 217.509009 137.017160 29.115645 29.115852 29.117076 15.956643 15.954617 15.956460 15.958785 15.957691 15.954998 15.955490 21.398274 20.479488 20.497490 20.497877 2.476703 2.494269 2.805853 2.254409 1.850929 1.902703 2.142618 1.897259 1.651195 1.661121 1.542242 1.594190 1.380065 1.458726 1.615702 1.473362 1.954418 1.546184 1.556145 1.532040 1.544059 1.988219 2.298149 2.118904 1.944839 2.048988 2.308740 2.352374 2.452185 1.447364 2.044094 2.441757 1.781713 2.419883 2.012280 1.962942 1.389083 1.169738 1.473643 1.358273 1.705554 1.738372 1.455262 1.511873 1.380856 2.010350 1.684580 1.333849 1.409408 1.406065 1.788602 1.504140 1.557555 1.621041 1.713233 1.821235 1.376982 1.482900 1.415086 1.908292 1.747760 1.938792 2.038690 1.884275 1.996427 2.046515 1.878450 2.187991 2.410874 2.799368 2.306912 2.542480 3.164824 2.916531 2.743223 2.950374 3.079541 2.695144 2.765398 2.837771 2.789904 2.591187 2.793239 2.904528 2.771767 2.994498 2.825266 2.902390 2.845415 2.974240 2.954188 2.665627 2.967080 2.722731 2.706604 2.670274 2.877941 2.929399 2.821891 5.065689 5.310603 5.408663 16.521169 16.537309 16.551670 34.750337 57.408441 57.402298 57.407992 57.404253 57.379571 57.389037 57.385899 105.845707 105.847808 105.840861 561.684906 9.524550008186D+02 PT527.500S 2018-02-27T11:58:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C H H H H H H H 0.001702 -0.253678 -0.194716 -0.209051 -0.262499 0.181608 -0.627779 0.215943 -0.325605 -0.261283 -0.157562 0.236176 0.249665 0.270317 0.305834 0.289965 0.268111 0.272851 0.00000 -9.98267 -9.97956 -9.97654 -9.96600 -9.93513 -9.93179 -9.16770 -6.99364 -6.97979 -6.97953 -1.04322 -1.01517 -0.94106 -0.77830 -0.75536 -0.72481 -0.68622 -0.61468 -0.57085 -0.55639 -0.51036 -0.49568 -0.45360 -0.44376 -0.42867 -0.41525 -0.41009 -0.39100 -0.38170 -0.37982 -0.36835 -0.35117 -0.33892 -0.31335 -0.27419 -0.26931 -0.25510 -0.25330 -0.24065 -0.23206 -0.09738 -0.03164 -0.02073 0.03555 0.03667 0.07005 0.08984 0.09607 0.10332 0.10957 0.12833 0.13405 0.14207 0.15249 0.17174 0.19572 0.20906 0.22708 0.23365 0.24763 0.25651 0.27102 0.27769 0.28788 0.29336 0.30196 0.31674 0.32562 0.33887 0.34249 0.36136 0.36535 0.38190 0.39023 0.39905 0.43331 0.45906 0.47659 0.50053 0.51825 0.56741 0.58931 0.60059 0.62822 0.66493 0.69483 0.71920 0.72308 0.74648 0.76149 0.77056 0.79247 0.82939 0.84311 0.85759 0.87815 0.90852 0.91694 0.93911 0.99313 1.05132 1.08631 1.09397 1.11018 1.11180 1.18496 1.19852 1.25773 1.35240 1.67157 1.68225 1.75195 5.90036 5.90679 5.92148 8.63828 22.26335 22.40939 22.44495 22.52979 22.57423 22.60756 22.69246 41.47501 41.50785 41.54031 217.50901 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 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 -100.68903 -18.85115 -18.81537 -18.77045 -10.04459 -9.98267 -9.97956 -9.97654 -9.96600 -9.93513 -9.93179 -9.16770 -6.99364 -6.97979 -6.97953 -1.04322 -1.01517 -0.94106 -0.77830 -0.75536 -0.72481 -0.68622 -0.61468 -0.57085 -0.55639 -0.51036 -0.49568 -0.45360 -0.44376 -0.42867 -0.41525 -0.41009 -0.39100 -0.38170 -0.37982 -0.36835 -0.35117 -0.33892 -0.31335 -0.27419 -0.26931 -0.25510 -0.25330 -0.24065 -0.23206 -0.09738 -0.03164 -0.02073 0.03555 0.03667 0.07005 0.08984 0.09607 0.10332 0.10957 0.12833 0.13405 0.14207 0.15249 0.17174 0.19572 0.20906 0.22708 0.23365 0.24763 0.25651 0.27102 0.27769 0.28788 0.29336 0.30196 0.31674 0.32562 0.33887 0.34249 0.36136 0.36535 0.38190 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-0.03860 -0.06004 -0.09218 -0.01600 -0.03458 -0.08843 -0.00800 0.00106 0.00100 -0.00009 0.00033 -0.00845 -0.00096 0.00156 0.01339 -0.00078 -0.16655 -0.02641 0.09718 -0.14089 0.00249 -0.47670 0.19000 -0.59352 0.40178 0.36911 0.38386 0.32863 0.11835 -0.30948 1.31359 0.15412 -0.02016 0.27635 -0.30046 -0.01877 0.40916 0.25848 0.23991 -0.70692 1.84163 1.05065 -0.79105 0.44128 -0.43149 1.60268 0.34125 -0.31203 1.00474 -0.24028 -0.49299 0.47222 0.48666 2.53582 -0.32511 0.17345 1.51395 0.04282 0.09022 -0.04582 -0.20529 -0.29822 -0.05389 -0.00846 -0.39392 0.41734 -0.43277 -0.42391 -0.07493 0.33738 -0.13865 -0.55581 0.43745 1.85965 -0.12795 0.18436 1.21306 2.21966 -2.53781 -0.85121 0.92624 1.80159 0.30888 -0.52440 -0.55391 0.00719 0.00465 -0.01110 -0.00780 -0.10592 -0.01639 0.00314 0.02530 -0.00351 0.02102 0.03624 -0.04926 -0.02355 0.02112 -0.00144 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22404 0.97388 1.01262 1.08167 0.92732 1.80258 1.78205 1.80277 0.22782 0.22931 0.22780 0.91597 0.65614 0.91811 0.97670 0.56248 0.98997 1.13241 0.85927 0.95211 0.90015 0.98041 1.20677 1.22400 0.18110 0.40462 0.42229 1.13242 0.85922 0.96366 0.88907 1.00035 1.21020 1.20175 0.16534 0.36261 0.41098 1.13255 0.85913 0.97719 0.86261 1.28467 1.03765 1.04827 0.42857 0.25953 0.34845 1.17441 0.81420 0.75036 0.58500 0.70884 0.94906 0.93073 0.03724 0.17202 0.12326 1.17437 0.81402 0.76843 0.37096 0.80650 0.88670 0.86388 -0.07360 0.03465 0.16156 1.17444 0.81415 0.73564 0.75900 0.95879 0.70115 0.93609 0.22934 0.08993 0.16938 1.17457 0.81395 0.80305 0.22395 0.86657 0.82747 0.77184 0.06603 0.10626 0.13584 1.17439 0.81416 0.75916 0.52729 0.90918 0.88831 0.81845 0.07362 0.13860 0.21582 1.17437 0.81424 0.75641 0.48240 0.89942 0.90123 0.82823 0.04738 0.14903 0.19737 1.17449 0.81414 0.77978 0.45948 0.83903 0.83528 0.85707 0.09583 0.10010 0.18955 0.50554 0.25443 0.51127 0.23451 0.50791 0.22583 0.50726 0.19298 0.50714 0.20739 0.50903 0.22935 0.50887 0.22229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C H H H H H H H -0.055050 -0.263115 -0.195599 -0.238616 -0.245114 0.192529 -0.567908 0.210479 -0.318975 -0.250083 -0.144751 0.240034 0.254221 0.266259 0.299754 0.285476 0.261622 0.268836 0.00000 -4.54674803e-01 -2.46045607e-01 -6.54354081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1557 -0.6254 -1.6632 2.1197 -55.2946 -75.4724 -71.7820 12.0615 -2.6704 0.2254 12.2218 -7.9561 -4.2656 12.0615 -2.6704 0.2254 -134.6173 36.1944 -63.5909 -44.2622 40.7277 -21.1729 -28.5279 16.6168 -35.7259 1.9631 -2517.9967 -570.6824 -269.2481 236.8535 -202.5859 106.9824 10.3140 -140.3620 15.0707 -563.1632 -508.9356 -147.3095 41.8287 -42.5786 36.7006 0 -955.9575674 4.334E-9 1.102E-4 9.0865855,-5.9151868,-3.1713986,8.9674598,-1.9853736,0.1675888 C01 [X(C7H7Cl1O3)] -0.4546748 -0.2460456 -0.6543541 @ 0.000014635 -0.000006597 -0.000012924 -0.000009269 -0.000162537 0.000034074 -0.000050367 0.000243524 -0.000339067 -0.000066732 -0.000068540 -0.000006334 -0.000022291 0.000027768 -0.000109975 -0.000004061 -0.000300910 0.000281381 0.000029905 -0.000046657 0.000006287 0.000103328 0.000280292 0.000029236 0.000007673 0.000108497 -0.000123056 -0.000039998 0.000082693 -0.000085314 0.000025009 -0.000181898 0.000273223 0.000041430 0.000012675 0.000023308 0.000011199 0.000049605 0.000025210 -0.000000993 0.000007556 0.000022726 -0.000000739 0.000016457 -0.000006834 0.000001622 -0.000025185 -0.000018148 -0.000005930 -0.000024496 -0.000047200 -0.000034421 -0.000012248 0.000053406 167.52609999999999 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000269681 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52609999999999 0 1 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000269681-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 000269681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 3 0 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 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| 0.000351 0.000113 0.023446 0.007688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.878075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.4352211814 132 304 132 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.270361 0.000000 6.245198 3.650667 0.000000 4.677241 2.349435 2.882401 0.000000 2.823982 1.480739 4.891131 2.753386 0.000000 5.052959 2.343463 1.412004 2.435833 3.712027 0.000000 1.886001 2.499411 5.502866 3.256595 1.523245 4.431608 0.000000 4.214479 1.411559 2.455855 1.254063 2.444151 1.462694 3.187174 0.000000 5.300123 2.896267 2.292254 3.759011 4.376151 1.393195 5.123986 2.619595 0.000000 6.606679 4.278844 2.289044 4.676426 5.751581 2.278075 6.444390 3.727796 1.439953 0.000000 7.055387 4.576825 1.396618 4.241242 5.957458 2.246585 6.591545 3.618499 2.270026 1.389856 0.000000 3.797406 2.119582 4.957684 2.456038 1.107337 3.977147 2.148756 2.580909 4.867910 6.150605 6.152158 0.000000 2.959224 2.052407 5.658966 3.767164 1.100433 4.377697 2.184529 3.292963 4.781805 6.205529 6.599122 1.813613 0.000000 2.425804 3.447152 6.479896 3.996195 2.167920 5.451830 1.101235 4.126645 6.185933 7.515529 7.623850 2.464658 2.565817 0.000000 2.434996 2.748716 5.018587 2.777690 2.190630 4.153849 1.098583 2.945137 5.014522 6.201175 6.164175 2.561740 3.105083 1.808208 0.000000 4.841693 2.759541 3.337064 4.263752 4.168894 2.205368 4.940419 3.021579 1.087198 2.275672 3.327939 4.838666 4.349113 5.979794 5.038475 0.000000 7.300828 5.163166 3.336769 5.751480 6.642977 3.332997 7.331550 4.759565 2.268449 1.087703 2.214097 7.111079 6.995299 8.411740 7.139526 2.763804 0.000000 8.038899 5.593361 2.106885 4.964626 6.929352 3.250174 7.520200 4.528482 3.348325 2.282634 1.086518 7.042113 7.617604 8.531744 7.007067 4.390754 2.789352 0.000000 C7H7ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:10,9,7,11,5,6,8,1,4,3,2/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:18ClOOO1CC3CC3C3C3C3HHHHHHH/rB:;;;s2;s3;s1s5;s2s4s6;s6;s9;s3s10;s5;s5;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.9809908 0.4462051 0.3962123 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= 3570 NPrTT= 18017 LenC2= 3270 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.81D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -955.787062302149 -955.688808391126 0.098253911023 -955.887756515864 -0.198948124738 -955.895175261475 -0.007418745611 -955.952689485018 -0.057514223543 -955.956318893721 -0.003629408703 -955.957447376269 -0.001128482548 -955.957508665353 -0.000061289084 -955.957517641176 -0.000008975823 -955.957564296027 -0.000046654852 -955.957564315856 -0.000000019829 -955.957564403737 -0.000000087882 -955.957564492909 -0.000000089172 -955.957564507913 -0.000000015004 -955.957564509420 -0.000000001508 -955.957564509488 -0.000000000067 -955.957564509499 -0.000000000011 -955.957564509511 -0.000000000012 -955.957564510 18 9.524549824893e+02 -3.566627537358e+03 1.001779769178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 2.19D+02 1.22D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 8.51D+01 2.09D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 5.72D-01 1.27D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 4.19D-04 2.44D-03. 43 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 1.22D-07 3.64D-05. 6 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 1.36D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 7.24D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.376 -12.146 95.267 -9.570 -8.260 58.003 197.940 -25.754 211.661 -22.636 -38.345 100.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.100S 2018-02-27T12:00:41.000+01:00 -100.68905 -18.85114 -18.81537 -18.77045 -10.04459 -9.98267 -9.97955 -9.97654 -9.96600 -9.93512 -9.93177 -9.16772 -6.99365 -6.97980 -6.97954 -1.04321 -1.01517 -0.94106 -0.77830 -0.75535 -0.72481 -0.68622 -0.61468 -0.57084 -0.55639 -0.51036 -0.49568 -0.45360 -0.44376 -0.42866 -0.41525 -0.41009 -0.39100 -0.38170 -0.37982 -0.36835 -0.35117 -0.33891 -0.31335 -0.27419 -0.26931 -0.25511 -0.25330 -0.24065 -0.23206 -0.09737 -0.03164 -0.02073 0.03555 0.03667 0.07006 0.08983 0.09607 0.10332 0.10958 0.12834 0.13406 0.14206 0.15249 0.17174 0.19573 0.20908 0.22709 0.23367 0.24766 0.25651 0.27104 0.27772 0.28791 0.29337 0.30195 0.31675 0.32564 0.33888 0.34247 0.36137 0.36537 0.38191 0.39026 0.39907 0.43333 0.45912 0.47657 0.50051 0.51826 0.56741 0.58929 0.60056 0.62820 0.66494 0.69483 0.71916 0.72308 0.74646 0.76149 0.77057 0.79246 0.82939 0.84311 0.85758 0.87814 0.90854 0.91692 0.93914 0.99311 1.05133 1.08631 1.09399 1.11018 1.11183 1.18497 1.19853 1.25774 1.35240 1.67157 1.68225 1.75194 5.90036 5.90678 5.92147 8.63827 22.26335 22.40940 22.44495 22.52979 22.57423 22.60756 22.69246 41.47501 41.50785 41.54031 217.50899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C H H H H H H H -0.055039 -0.263117 -0.195634 -0.238623 -0.245110 0.192566 -0.567968 0.210484 -0.318977 -0.250115 -0.144713 0.240023 0.254221 0.266273 0.299791 0.285479 0.261618 0.268842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O C C C C C C C -0.055039 -0.263117 -0.195634 -0.238623 0.249135 0.192566 -0.001904 0.210484 -0.033498 0.011503 0.124129 0.00000 4.85160009e-01 -3.23868842e-01 5.95940332e-01 1.25375910e+02 -1.21459617e+01 9.52672337e+01 -9.56997058e+00 -8.25980099e+00 5.80030576e+01 -9.3601 -0.0014 0.0015 0.0023 1.9575 7.0077 33.8824 37.6755 76.4289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8046 37.6514 76.4186 107.5104 149.4393 184.1335 226.4706 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