Gaussian 09 GINC-KIMIK2023 CBGUSER 000223662 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.9036999999999 0 1 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23052.inp" -scrdir="/scratch/" chk=000223662.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 000223662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 7 7 7 7 9 9 9 10 10 11 11 12 13 13 8 8 8 12 6 21 14 8 9 10 11 15 16 17 12 18 13 19 14 14 20 1.7576 1.7627 1.7645 1.7202 1.381 1.0205 1.308 1.5579 1.533 1.5145 1.5168 1.0976 1.0979 1.0994 1.3392 1.0934 1.3364 1.0925 1.4785 1.4774 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 8 8 8 9 9 10 1 1 1 2 2 3 7 7 7 15 15 16 7 7 12 7 7 13 4 4 10 11 11 14 6 6 12 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 14 9 10 11 10 11 11 2 3 7 3 7 7 15 16 17 16 17 17 12 18 18 13 19 19 10 14 14 14 20 20 12 13 13 102.4547 114.1389 110.3007 107.4997 107.7116 109.213 109.2894 112.798 107.8263 107.7398 110.6344 107.099 111.7374 111.607 112.4898 112.4586 110.5373 107.2059 106.9853 106.8369 122.7425 115.804 121.4433 123.3923 115.3352 121.2636 120.0285 116.9324 123.0386 122.4765 122.2202 115.3029 118.1144 126.3775 115.508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 21 5 5 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 18 18 7 7 19 19 4 4 10 10 11 11 20 20 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 13 1 2 3 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 12 18 12 18 12 18 13 19 13 19 13 19 4 14 4 14 14 20 14 20 6 13 6 13 6 12 6 12 -179.5776 179.9777 0.0724 -179.9728 -59.8209 60.0714 -60.9907 59.1612 179.0535 60.8255 -179.0225 -59.1303 -60.55 60.6191 179.93 -178.4832 -57.3141 61.9969 57.6881 178.8572 -61.8319 117.7312 -63.414 -122.5914 56.2635 -0.8593 177.9956 -117.619 63.4588 122.5366 -56.3856 0.8477 -178.0745 179.0628 -0.6921 0.2712 -179.4837 0.7185 -179.5232 179.5789 -0.6629 2.5277 -177.5567 -177.7102 2.2053 177.6978 -2.2097 -2.076 178.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31187 LenC2= 5768 LenP2D= 18169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00399 0.00997 0.01224 0.01359 0.01527 0.01554 0.01804 0.01818 0.02129 0.02204 0.02948 0.05319 0.05487 0.05586 0.05823 0.07622 0.08308 0.08368 0.13974 0.14211 0.15919 0.15991 0.15995 0.16025 0.16041 0.16357 0.16972 0.18264 0.22490 0.23083 0.24752 0.25007 0.25040 0.25068 0.26006 0.28753 0.29205 0.29542 0.29842 0.30552 0.32357 0.33737 0.33827 0.33964 0.33996 0.34074 0.34320 0.34516 0.34634 0.35775 0.37800 0.45949 0.49984 0.53984 0.57492 0.69437 RFO step: Lambda=-3.74268709D-07. 1 2 0.00083383 0.00000041 0.00000052 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.51715 3.54814 3.55189 3.43671 2.75046 1.87366 2.51999 2.97268 2.96123 2.88054 2.87814 2.08442 2.08431 2.08316 2.56918 2.06764 2.57245 2.07077 2.77609 2.77715 2.06641 1.78284 1.92752 1.91885 1.89954 1.90490 1.89255 1.89266 1.95526 1.88144 1.88123 1.94005 1.86586 1.94621 1.94559 1.93870 1.93675 1.88952 1.90040 1.89955 1.89816 2.14288 2.03893 2.10053 2.15885 2.02392 2.09960 2.07439 2.05995 2.14884 2.13152 2.11197 2.03969 2.06114 2.19511 2.02694 -3.13789 3.14019 -0.00155 3.13860 -1.04462 1.03932 -1.07404 1.02593 3.10987 1.06470 -3.11852 -1.03458 -1.05820 1.05849 3.14030 -3.13305 -1.01635 1.06546 1.02321 3.13990 -1.06147 2.17278 -1.01307 -2.02341 1.07392 0.06472 -3.12112 -2.17206 1.01288 2.02097 -1.07728 -0.06711 3.11783 3.09732 -0.04039 0.00149 -3.13622 0.04411 -3.10000 3.14056 -0.00355 0.01317 -3.12828 -3.13228 0.00946 3.13071 -0.01103 -0.00846 3.13298 0.00007 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00012 0.00016 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 0.00003 0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00012 0.00022 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00008 -0.00010 0.00006 -0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00004 -0.00010 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00008 -0.00004 -0.00005 -0.00020 0.00008 0.00007 -0.00006 -0.00001 0.00001 0.00007 0.00007 0.00003 0.00006 0.00007 0.00003 0.00005 0.00006 0.00006 -0.00002 0.00035 0.00053 -0.00009 -0.00001 0.00002 0.00005 0.00006 -0.00002 0.00021 0.00020 -0.00013 0.00021 -0.00020 -0.00025 0.00002 0.00005 -0.00008 -0.00002 0.00001 0.00001 0.00013 -0.00006 -0.00007 -0.00003 0.00000 0.00002 0.00011 0.00004 -0.00015 0.00001 -0.00003 0.00002 -0.00007 0.00001 0.00006 -0.00009 -0.00011 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00009 -0.00006 -0.00007 -0.00005 -0.00002 -0.00003 -0.00009 -0.00007 -0.00007 -0.00001 -0.00001 -0.00010 -0.00010 -0.00001 -0.00001 0.00001 0.00005 0.00009 0.00012 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00012 -0.00002 0.00008 0.00010 0.00002 0.00009 0.00001 -0.00011 -0.00002 -0.00020 -0.00012 0.00005 -0.00010 -0.00016 -0.00008 -0.00022 0.00005 0.00003 0.00059 0.00023 -0.00002 0.00008 -0.00001 -0.00002 0.00002 0.00008 0.00006 0.00007 0.00000 0.00009 -0.00011 0.00001 0.00025 0.00001 0.00047 0.00009 0.00013 -0.00019 -0.00025 -0.00022 0.00006 0.00011 -0.00038 0.00015 0.00012 -0.00003 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00036 -0.00009 -0.00027 -0.00002 0.00007 -0.00005 0.00018 0.00018 -0.00036 0.00005 0.00000 -0.00005 0.00000 -0.00013 0.00013 0.00116 -0.00042 0.00015 0.00006 -0.00005 0.00020 0.00015 0.00004 0.00029 0.00001 -0.00010 0.00015 -0.00053 -0.00055 -0.00052 -0.00079 -0.00081 -0.00078 -0.00026 -0.00027 -0.00025 0.00118 0.00100 0.00168 0.00150 0.00111 0.00093 -0.00106 -0.00111 -0.00155 -0.00160 -0.00101 -0.00106 -0.00009 -0.00042 0.00009 -0.00024 0.00024 0.00003 0.00030 0.00009 -0.00027 -0.00078 0.00006 -0.00045 -0.00002 0.00054 0.00018 0.00074 0.00006 -0.00016 -0.00023 -0.00012 -0.00028 -0.00015 0.00011 0.00067 0.00017 -0.00004 0.00009 0.00006 0.00005 0.00005 0.00013 0.00013 0.00011 0.00006 0.00015 -0.00005 -0.00002 0.00061 0.00054 0.00037 0.00007 0.00014 -0.00014 -0.00019 -0.00024 0.00027 0.00031 -0.00052 0.00036 -0.00008 -0.00028 0.00003 0.00009 -0.00008 -0.00006 0.00000 0.00001 0.00049 -0.00015 -0.00034 -0.00004 0.00007 -0.00003 0.00028 0.00023 -0.00051 0.00006 -0.00003 -0.00003 -0.00007 -0.00011 0.00018 0.00107 -0.00054 0.00012 0.00005 -0.00001 0.00020 0.00014 0.00008 0.00029 -0.00002 -0.00008 0.00013 -0.00063 -0.00061 -0.00059 -0.00084 -0.00083 -0.00081 -0.00035 -0.00034 -0.00032 0.00118 0.00099 0.00158 0.00140 0.00110 0.00092 -0.00105 -0.00106 -0.00146 -0.00148 -0.00101 -0.00103 -0.00011 -0.00042 0.00008 -0.00024 0.00026 0.00015 0.00028 0.00017 -0.00017 -0.00076 0.00014 -0.00045 -0.00013 0.00052 -0.00002 0.00062 3.51721 3.54798 3.55166 3.43659 2.75018 1.87351 2.52009 2.97335 2.96140 2.88050 2.87824 2.08448 2.08436 2.08321 2.56932 2.06777 2.57256 2.07082 2.77623 2.77710 2.06639 1.78345 1.92806 1.91922 1.89962 1.90505 1.89241 1.89246 1.95502 1.88171 1.88153 1.93953 1.86622 1.94613 1.94531 1.93873 1.93684 1.88944 1.90034 1.89955 1.89817 2.14337 2.03877 2.10019 2.15881 2.02399 2.09957 2.07467 2.06018 2.14833 2.13158 2.11194 2.03967 2.06107 2.19499 2.02712 -3.13682 3.13966 -0.00143 3.13866 -1.04463 1.03953 -1.07389 1.02600 3.11017 1.06468 -3.11861 -1.03445 -1.05883 1.05788 3.13971 -3.13389 -1.01719 1.06464 1.02285 3.13956 -1.06179 2.17396 -1.01207 -2.02183 1.07532 0.06582 -3.12021 -2.17311 1.01181 2.01950 -1.07876 -0.06812 3.11680 3.09721 -0.04081 0.00157 -3.13645 0.04437 -3.09985 3.14085 -0.00338 0.01301 -3.12904 -3.13213 0.00901 3.13058 -0.01052 -0.00848 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000043 0.003061 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.284923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 7 7 7 7 9 9 9 10 10 11 11 12 13 13 8 8 8 12 6 21 14 8 9 10 11 15 16 17 12 18 13 19 14 14 20 1.8612 1.8776 1.8796 1.8186 1.4555 0.9915 1.3335 1.5731 1.567 1.5243 1.523 1.103 1.103 1.1024 1.3596 1.0941 1.3613 1.0958 1.469 1.4696 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 8 8 8 9 9 10 1 1 1 2 2 3 7 7 7 15 15 16 7 7 12 7 7 13 4 4 10 11 11 14 6 6 12 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 14 9 10 11 10 11 11 2 3 7 3 7 7 15 16 17 16 17 17 12 18 18 13 19 19 10 14 14 14 20 20 12 13 13 102.1492 110.439 109.9422 108.8359 109.1429 108.4351 108.4412 112.0283 107.7984 107.7863 111.1565 106.9059 111.5096 111.4743 111.0794 110.9675 108.2614 108.8849 108.8364 108.7566 122.7779 116.8219 120.3514 123.693 115.9621 120.2982 118.8538 118.0267 123.1192 122.1273 121.0067 116.8659 118.0946 125.7703 116.1351 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 21 5 5 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 18 18 7 7 19 19 4 4 10 10 11 11 20 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 1 2 3 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 12 18 12 18 12 18 13 19 13 19 13 19 4 14 4 14 14 20 14 20 6 13 6 13 6 12 6 -179.7878 179.9199 -0.0889 179.8287 -59.8523 59.5489 -61.5377 58.7813 178.1826 61.0027 -178.6783 -59.277 -60.6306 60.6472 179.9261 -179.5105 -58.2327 61.0462 58.6254 179.9032 -60.8179 124.4912 -58.0445 -115.933 61.5314 3.7084 -178.8273 -124.4498 58.0337 115.7929 -61.7237 -3.8449 178.6385 177.4631 -2.3142 0.0855 -179.6919 2.5272 -177.6171 179.9411 -0.2032 0.7547 -179.2373 -179.4662 0.5418 179.3765 -0.6322 -0.4849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.9036999999999 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844878 0.000000 2.844742 2.837224 0.000000 4.804259 5.311402 6.605750 0.000000 5.508693 7.385119 6.936902 4.278593 0.000000 4.844081 6.435283 6.472717 2.899649 1.380962 0.000000 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-0.02916 0.00563 -0.02829 0.05013 -0.00048 -0.00103 -0.00947 0.01312 -0.01655 -0.02359 -0.04095 -0.02564 0.02670 -0.03309 0.04145 -0.01200 0.05424 -0.01839 0.02790 0.01744 -0.02002 0.04904 0.07067 0.12559 -0.05265 -0.05093 0.23890 0.07119 0.08365 -0.02753 0.03588 0.25259 0.01266 -0.07272 -0.09937 -0.14063 0.05217 0.04400 0.04428 -0.00424 0.00048 -0.06634 0.10082 0.12773 0.33474 0.58244 -0.57201 -0.21351 0.17335 -0.44360 0.06451 -0.24344 -0.42013 0.03754 0.03401 0.13198 0.33016 -0.00920 0.12678 -0.03104 0.27391 0.28961 -0.03490 -0.07217 -0.13321 -0.10258 -0.66181 -0.00050 0.00149 0.00059 -0.00225 -0.00008 0.00174 0.00164 0.00454 0.00725 0.00240 0.00459 0.01059 0.00065 0.00379 0.00023 0.01109 -0.00044 -0.00056 -0.00141 -0.00065 0.00027 -0.00051 0.00620 -0.00525 0.00272 -0.03104 0.00008 0.00073 0.00013 0.00184 0.00000 0.00000 0.00001 0.00001 0.00078 -0.00031 0.00000 0.00022 0.00007 -0.00004 0.00032 0.00000 0.00008 -0.00003 0.00005 0.00004 0.00016 0.00035 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00014 -0.00002 0.00020 0.00464 -0.00138 -0.01214 0.02076 -0.00908 -0.00195 -0.00411 0.01602 -0.00815 0.01825 0.04405 -0.00947 -0.03022 0.07250 -0.00628 0.03581 -0.00011 0.03819 -0.03238 0.07630 -0.02921 0.03626 -0.01667 -0.03115 0.02423 -0.02091 0.00617 -0.02545 0.00157 0.00524 0.00338 0.00301 -0.00547 -0.00581 -0.00526 0.00321 -0.00709 0.07147 0.00137 0.00305 -0.00857 -0.00540 0.04830 -0.00083 1.21953 0.12342 -0.01454 -0.74372 -0.03796 -0.22947 0.00718 0.04266 0.06539 -0.12713 -0.08443 0.03188 -0.11267 0.07898 0.35344 -0.42697 0.05430 -0.12595 0.12277 0.02897 -0.00922 -0.00525 0.07318 -0.07119 -0.04017 -0.01633 -0.05093 0.03466 0.00407 0.08326 -0.11357 0.09549 -0.06933 0.12245 -0.06597 0.05994 -0.04272 -0.07989 0.29640 -0.00191 -0.10753 0.30350 -0.05046 -0.07446 -0.02274 0.05697 -0.33158 -0.09317 0.17693 0.08793 0.13121 -0.06407 -0.01171 -0.13275 -0.02427 -0.15278 0.01614 -0.21981 -0.42009 -0.73482 -1.61099 0.67381 0.35085 -0.41707 -0.09724 0.02607 -0.06339 -0.03065 0.09138 0.01151 0.11464 0.14215 -0.04366 0.01622 -0.02048 0.06422 0.17336 -0.05966 -0.06656 0.14211 -0.10532 0.00721 0.00321 0.00152 -0.00152 -0.00049 -0.00027 -0.00254 -0.00810 -0.01410 -0.01012 -0.01191 -0.00958 -0.01044 -0.01110 0.00234 -0.00357 -0.02576 -0.01277 0.00357 -0.00468 0.00312 0.00278 -0.00358 0.00906 -0.00329 0.01048 -0.03575 -0.00248 0.00047 -0.00069 -0.00506 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97473 1.01041 1.09204 0.89520 1.79974 1.80326 1.78530 0.22706 0.22671 0.22860 0.89077 0.93665 0.70376 0.81855 0.89822 0.53125 0.74385 1.22400 0.97467 1.01044 1.08993 0.89915 1.79641 1.78871 1.80332 0.22746 0.22823 0.22675 0.84726 0.74760 0.93672 0.78042 0.57373 0.91990 0.74385 1.22400 0.97466 1.01046 1.08955 0.89933 1.79484 1.79048 1.80313 0.22764 0.22806 0.22679 0.82680 0.77041 0.93382 0.74791 0.61642 0.91524 0.74382 1.22404 0.97443 1.00976 1.09135 0.92040 1.79818 1.78880 1.80184 0.22712 0.22792 0.22747 0.87181 0.75227 0.91109 0.82209 0.63308 0.94550 1.13245 0.85928 0.96043 0.93571 1.03915 1.05368 1.30628 0.28262 0.32453 0.50846 1.16006 0.82987 0.92126 0.78771 1.00529 0.91847 0.88663 0.17216 0.09084 0.28196 1.17434 0.81389 0.72987 0.47224 0.85533 0.88719 0.85242 0.01382 0.00313 0.01394 1.17460 0.81361 0.71004 0.96395 0.85245 0.79140 0.86774 0.22404 0.23136 0.23548 1.17421 0.81425 0.72346 0.70077 0.92564 0.94357 0.85473 0.20514 0.21779 0.12429 1.17434 0.81395 0.74465 0.47136 0.90957 0.91575 0.79407 -0.05082 0.17219 0.18683 1.17440 0.81395 0.75269 0.48965 0.93496 0.90361 0.76104 0.00880 0.09854 0.20161 1.17438 0.81381 0.74834 0.67330 0.93210 0.82446 0.83790 0.10820 -0.04579 0.24476 1.17436 0.81401 0.75223 0.54714 0.93200 0.92439 0.77100 0.07492 0.12007 0.21741 1.17431 0.81393 0.76700 0.36031 0.87072 0.91162 0.81892 0.01865 -0.12168 0.18876 0.51001 0.25206 0.50969 0.25124 0.50874 0.24243 0.50962 0.20469 0.51375 0.22245 0.50947 0.22149 0.46602 0.14113 0.6584 1.5807 1.7262 2.4315 -102.6136 -107.7344 -108.3793 5.9960 -6.3192 -0.4002 3.6288 -1.4919 -2.1369 5.9960 -6.3192 -0.4002 211.2548 41.8823 49.7583 31.6049 37.2116 9.2052 41.3381 12.4991 19.6601 -4.3523 -3001.2409 -1181.2787 -681.5182 233.4436 -178.1859 100.2046 9.3636 -87.5782 -0.0741 -755.8496 -685.7416 -326.1774 -18.2644 -35.2400 36.1762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9036999999999 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020891 0.000000 3.022267 3.018394 0.000000 5.080545 5.500259 6.879499 0.000000 5.822003 7.624070 7.124843 4.438049 0.000000 5.175728 6.672375 6.719083 2.982642 1.455479 0.000000 2.837606 2.857594 2.858708 4.199636 5.073351 4.319487 0.000000 1.861198 1.877594 1.879581 5.112844 6.142979 5.429293 1.573076 0.000000 4.245088 3.233284 3.230047 5.026586 6.032557 5.321528 1.567016 2.571306 0.000000 3.193464 3.178512 4.214928 2.746300 4.778908 3.663917 1.524314 2.519215 2.507944 0.000000 3.192590 4.215443 3.190466 4.663758 4.067499 3.719286 1.523048 2.523008 2.507020 2.526799 0.000000 3.798136 4.469109 5.245251 1.818631 3.673369 2.404466 2.532950 3.621303 3.549342 1.359553 2.845513 0.000000 3.806890 5.254928 4.483169 4.168926 2.706260 2.495814 2.544223 3.633504 3.557024 2.864948 1.361284 2.493946 0.000000 4.121543 5.433031 5.436760 2.824220 2.291781 1.333519 2.988322 4.142200 4.048955 2.487767 2.478027 1.469042 1.469602 0.000000 4.565182 3.623983 2.772725 6.062876 6.551740 6.038155 2.217100 2.829216 1.103028 3.479772 2.752998 4.484171 3.962107 4.761185 0.000000 4.565414 2.775741 3.618478 5.159772 6.879790 6.009323 2.215634 2.827634 1.102970 2.748737 3.477805 3.954257 4.492003 4.760354 1.794649 0.000000 5.015315 4.217632 4.216096 4.814002 5.636625 4.954859 2.180212 3.517969 1.102362 2.730362 2.727785 3.438108 3.443809 3.809077 1.793613 1.792670 0.000000 3.591583 2.773157 4.593694 2.864469 5.759446 4.536975 2.241831 2.830438 2.845610 1.094150 3.522447 2.132809 3.958979 3.478562 3.865486 2.639539 3.164492 0.000000 3.582734 4.585600 2.773990 5.759406 4.716320 4.624927 2.231977 2.823520 2.834639 3.518352 1.095803 3.941025 2.135183 3.473568 2.631984 3.854082 3.156031 4.430233 0.000000 4.541919 6.236608 5.074778 5.015342 2.339189 2.745328 3.539436 4.515884 4.429351 3.957435 2.140667 3.475679 1.093496 2.192689 4.660062 5.435518 4.243185 5.051541 2.477437 0.000000 6.627605 8.457023 8.090073 4.740245 0.991498 1.925854 5.977855 7.043431 6.927998 5.536743 5.041749 4.322945 3.682069 3.075625 7.493128 7.732504 6.481640 6.451713 5.707791 3.316187 0.000000 0.6744418 0.2807509 0.2440118 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31187 LenC2= 5726 LenP2D= 17952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2278.00421253328 -2278.00348341589 0.000729117399 -2278.11291418975 -0.109430773869 -2277.84296779764 0.269946392111 -2278.21723005991 -0.374262262262 -2278.23742976153 -0.020199701621 -2278.24081575004 -0.003385988517 -2278.24096911934 -0.000153369298 -2278.24098995245 -0.000020833110 -2278.24099432736 -0.000004374910 -2278.24136579421 -0.000371466849 -2278.24136436240 0.000001431814 -2278.24136620356 -0.000001841167 -2278.24136629936 -0.000000095793 -2278.24136641180 -0.000000112444 -2278.24136641438 -0.000000002580 -2278.24136641469 -0.000000000311 -2278.24136641476 -0.000000000064 -2278.24136641470 0.000000000053 -2278.24136641 19 2.272089042662e+03 -8.209438715498e+03 2.251961885406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59030398e-01 6.21911288e-01 6.79146581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025243951 0.003298437 -0.047030132 -0.028091410 -0.046388363 0.004587527 -0.031791984 0.043291774 0.009210647 0.023636021 -0.039693726 -0.005791049 0.038483365 0.028478641 -0.008647253 0.003711612 -0.038411699 -0.002196503 0.005039918 0.000731769 -0.002059008 0.018005647 0.000380359 0.018793116 -0.004480494 -0.000815720 0.014882036 -0.017323178 0.002004539 0.006944108 -0.018461382 -0.001635088 0.006867074 0.005395298 0.031799758 0.000280194 0.031897102 0.001528736 -0.005883034 -0.029614510 0.003807500 0.006636069 -0.002207200 0.004289281 -0.001039451 -0.001667247 -0.004113101 -0.001746123 0.004245023 0.000274735 -0.000610598 0.001518196 -0.001325871 -0.000160063 -0.000234107 0.002468938 0.000299399 -0.001988936 0.001245879 0.000711915 -0.021315686 0.008783221 0.005951131 0.047030132 0.017902941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2278.26747444889 -2278.26760356722 -0.000129118328 -2278.26760139454 0.000002172685 -2278.26760531250 -0.000003917967 -2278.26785137357 -0.000246061070 -2278.26784646789 0.000004905684 -2278.26785212425 -0.000005656364 -2278.26785203309 0.000000091167 -2278.26785215035 -0.000000117268 -2278.26785215130 -0.000000000950 -2278.26785215132 -0.000000000017 -2278.26785215135 -0.000000000029 -2278.26785215135 0.000000000003 -2278.26785215 13 2.271006186347e+03 -8.119664067553e+03 2.207691480985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730719 -100.730568 -100.728014 -100.710209 -18.822099 -14.070419 -10.090528 -9.987974 -9.985262 -9.972442 -9.942618 -9.940728 -9.936687 -9.917987 -9.209530 -9.209381 -9.206737 -9.189046 -7.035894 -7.035768 -7.033367 -7.021325 -7.021220 -7.021165 -7.021054 -7.018455 -7.018209 -7.015202 -7.001117 -7.000314 -1.004350 -0.871326 -0.840966 -0.789320 -0.779876 -0.770668 -0.769654 -0.711189 -0.692324 -0.630180 -0.595497 -0.574906 -0.536072 -0.497739 -0.474943 -0.454937 -0.440834 -0.429520 -0.420154 -0.413206 -0.406441 -0.396341 -0.385060 -0.372878 -0.364253 -0.350928 -0.326841 -0.325927 -0.311808 -0.310208 -0.300416 -0.291483 -0.284880 -0.280618 -0.274962 -0.272834 -0.245108 -0.244354 -0.217296 -0.116431 -0.091638 -0.073223 -0.052020 -0.041964 -0.020817 0.007239 0.042892 0.061048 0.088713 0.103200 0.114968 0.129528 0.134917 0.147831 0.149822 0.161852 0.172446 0.197460 0.214993 0.218095 0.223243 0.262673 0.279051 0.285813 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21.398167 21.398284 21.398332 20.478655 20.478625 20.478357 20.497641 20.497860 20.497649 20.497888 20.497978 20.498262 20.478804 20.497697 20.498363 2.492132 2.043704 2.035548 2.188209 2.279544 3.132360 3.124111 1.738619 2.121464 1.689930 2.030447 1.581252 1.962300 1.609051 1.532001 1.721043 1.717910 1.723378 1.774113 1.654598 1.659087 1.799672 1.432343 1.245497 1.392634 1.600391 1.728226 1.591320 2.317994 2.283285 2.255362 1.969062 2.433071 2.342935 2.338703 2.596945 2.248811 1.848738 1.894493 2.217800 2.635704 2.063424 2.586270 2.168457 2.679487 2.624659 1.928380 2.016080 1.345123 1.358156 1.296957 1.415372 1.789118 1.429649 1.533581 1.355242 1.537441 1.125837 1.181347 1.348839 1.363140 1.535439 1.928336 1.887681 1.525890 1.685548 1.883261 2.167548 2.205907 1.671862 2.302024 1.896792 1.631008 1.891175 2.115762 2.050646 1.884514 1.836321 2.150817 2.185948 2.427299 2.044009 2.269239 2.569192 2.602166 2.682769 2.496221 2.730584 2.567334 2.348719 2.986149 2.767532 2.782984 2.691361 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0.11027 0.10315 0.05138 -0.02710 0.19969 0.04351 0.03661 0.11540 0.11565 -0.02249 0.03277 0.01209 -0.21022 -0.04592 -0.09609 0.10525 -0.10803 -0.11727 -0.00180 0.00080 0.00095 -0.00208 -0.00416 -0.00637 0.00452 -0.00311 0.00779 -0.01272 -0.02008 -0.00196 -0.01233 -0.00237 -0.00220 -0.02271 -0.01285 0.00308 -0.00779 0.00048 0.00667 -0.00511 0.00900 -0.00369 0.01028 -0.05149 -0.00272 -0.00046 -0.00038 -0.00442 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22396 0.97502 1.01075 1.09695 0.90486 1.80039 1.80294 1.78319 0.22734 0.22709 0.22919 0.89513 0.92830 0.67088 0.87389 0.92501 0.55479 0.74387 1.22397 0.97496 1.01081 1.09411 0.90930 1.79606 1.78758 1.80300 0.22789 0.22879 0.22714 0.83759 0.72714 0.92820 0.82117 0.62484 0.94097 0.74387 1.22397 0.97495 1.01083 1.09375 0.90961 1.79460 1.78942 1.80264 0.22807 0.22862 0.22720 0.81822 0.75095 0.92320 0.79453 0.66365 0.93397 0.74384 1.22401 0.97477 1.01009 1.09296 0.92449 1.79810 1.78701 1.80213 0.22748 0.22851 0.22774 0.86623 0.72359 0.91136 0.85311 0.65304 0.96455 1.13251 0.85927 0.96415 0.93424 1.04719 1.01580 1.31745 0.28312 0.33716 0.53198 1.16029 0.82966 0.93499 0.84020 1.00166 0.85353 0.87642 0.18003 0.10808 0.28807 1.17440 0.81390 0.73074 0.50942 0.84114 0.88271 0.84861 0.00380 0.01440 0.02595 1.17503 0.81351 0.72349 0.96800 0.80354 0.72355 0.80134 0.18752 0.21736 0.19687 1.17427 0.81425 0.72532 0.70915 0.92860 0.94429 0.82727 0.20107 0.21351 0.11291 1.17438 0.81397 0.74834 0.49286 0.90265 0.91655 0.77927 -0.05132 0.16618 0.19736 1.17444 0.81398 0.75418 0.50973 0.92763 0.90260 0.74810 0.00896 0.09441 0.21062 1.17450 0.81385 0.74444 0.70758 0.91362 0.79314 0.82631 0.09418 -0.05011 0.24626 1.17438 0.81403 0.75374 0.55399 0.92639 0.92634 0.76354 0.05277 0.11970 0.22482 1.17435 0.81393 0.77005 0.37454 0.87187 0.91126 0.80747 -0.00694 -0.14402 0.19856 0.50722 0.25443 0.50711 0.25324 0.50741 0.24739 0.50776 0.20486 0.51154 0.22656 0.50772 0.21208 0.48150 0.13411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O N C C C C C C C C H H H H H H H 0.126454 0.092614 0.087967 -0.013018 -0.422860 -0.072931 0.154917 -0.610201 -0.650637 -0.140230 -0.144637 -0.263780 -0.309708 0.228950 0.238352 0.239653 0.245206 0.287385 0.261905 0.280199 0.384400 0.00000 2.02708370e-01 6.88822362e-01 7.85458102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5152 1.7508 1.9964 2.7049 -105.9792 -107.9389 -108.9021 6.4726 -5.6078 -0.2576 1.6275 -0.3322 -1.2954 6.4726 -5.6078 -0.2576 225.4918 49.5434 47.4682 37.2782 41.7271 14.3991 44.9640 14.3767 18.8743 -3.3736 -3293.7862 -1269.4052 -699.0406 260.1439 -174.7239 113.6323 3.7152 -104.6346 -4.4207 -806.2549 -742.1981 -347.0457 -14.7398 -44.0427 37.6127 0 -2278.2678522 3.327E-9 6.801E-5 1.2100302,-0.2469634,-0.9630668,4.8122313,-4.169262,-0.1915242 C01 [X(C8H7Cl4N1O1)] 0.2027084 0.6888224 0.7854581 @ 0.000074343 0.000010813 -0.000047561 0.000009508 -0.000015804 0.000006011 0.000029137 0.000011139 0.000024793 0.000005830 -0.000001939 -0.000009128 0.000141368 -0.000145558 -0.000017397 0.000026674 0.000155474 0.000020261 0.000031378 -0.000039920 0.000016429 -0.000235242 -0.000004447 -0.000105833 0.000025762 -0.000011319 0.000052271 -0.000030213 0.000193489 0.000012819 -0.000039265 -0.000000097 0.000032024 0.000119379 -0.000178004 -0.000022327 0.000097687 -0.000001432 -0.000003211 -0.000179027 -0.000002207 0.000040555 -0.000013062 0.000005415 0.000002377 -0.000017611 -0.000015176 -0.000005389 0.000010524 -0.000010750 0.000000427 -0.000004910 -0.000035770 -0.000018869 -0.000005063 0.000016738 -0.000007615 -0.000007665 -0.000006909 0.000014229 -0.000039533 0.000076266 0.000015133 267.9036999999999 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000223662 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7Cl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.9036999999999 0 1 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30589.inp" -scrdir="/scratch/" chk=000223662-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 000223662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 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 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| 0.000327 0.000102 0.048314 0.014392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.419667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.6985189204 186 412 186 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9036999999999 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020891 0.000000 3.022268 3.018394 0.000000 5.080545 5.500259 6.879499 0.000000 5.822004 7.624070 7.124844 4.438049 0.000000 5.175728 6.672375 6.719083 2.982642 1.455479 0.000000 2.837606 2.857594 2.858707 4.199636 5.073352 4.319487 0.000000 1.861198 1.877594 1.879581 5.112844 6.142980 5.429293 1.573075 0.000000 4.245088 3.233284 3.230046 5.026586 6.032557 5.321528 1.567016 2.571306 0.000000 3.193464 3.178511 4.214928 2.746300 4.778909 3.663917 1.524315 2.519214 2.507944 0.000000 3.192591 4.215443 3.190466 4.663758 4.067499 3.719285 1.523048 2.523008 2.507020 2.526799 0.000000 3.798136 4.469109 5.245251 1.818631 3.673369 2.404465 2.532950 3.621303 3.549342 1.359554 2.845513 0.000000 3.806891 5.254928 4.483169 4.168926 2.706260 2.495814 2.544223 3.633505 3.557024 2.864949 1.361284 2.493946 0.000000 4.121543 5.433031 5.436760 2.824220 2.291781 1.333518 2.988322 4.142200 4.048956 2.487768 2.478027 1.469042 1.469603 0.000000 4.565182 3.623983 2.772724 6.062876 6.551740 6.038154 2.217099 2.829215 1.103028 3.479771 2.752998 4.484171 3.962106 4.761185 0.000000 4.565414 2.775741 3.618478 5.159772 6.879790 6.009323 2.215635 2.827634 1.102970 2.748736 3.477806 3.954258 4.492003 4.760355 1.794650 0.000000 5.015315 4.217632 4.216096 4.814002 5.636625 4.954859 2.180212 3.517968 1.102363 2.730362 2.727785 3.438108 3.443809 3.809077 1.793613 1.792671 0.000000 3.591582 2.773156 4.593694 2.864470 5.759447 4.536975 2.241831 2.830437 2.845609 1.094149 3.522447 2.132810 3.958979 3.478563 3.865485 2.639539 3.164491 0.000000 3.582734 4.585600 2.773990 5.759406 4.716320 4.624927 2.231977 2.823520 2.834639 3.518352 1.095803 3.941025 2.135183 3.473568 2.631983 3.854083 3.156031 4.430232 0.000000 4.541920 6.236608 5.074778 5.015343 2.339190 2.745328 3.539436 4.515884 4.429351 3.957435 2.140666 3.475680 1.093496 2.192690 4.660062 5.435519 4.243185 5.051541 2.477436 0.000000 6.627605 8.457023 8.090073 4.740245 0.991498 1.925855 5.977855 7.043432 6.927998 5.536743 5.041749 4.322945 3.682069 3.075625 7.493127 7.732505 6.481640 6.451714 5.707791 3.316188 0.000000 C8H7Cl4NO 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 0 267.9036999999999 AuxInfo=1/0/N:9,13,11,10,12,14,7,8,4,1,2,3,6,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.2/rA:21ClClClClON2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2s3s7;s7;s7;s7;s4s10;s11;s6s12s13;s9;s9;s9;s10;s11;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6744418 0.2807509 0.2440118 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= 31187 LenC2= 5726 LenP2D= 17952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2278.03761343937 -2277.66301834725 0.374595092115 -2278.13067144955 -0.467653102292 -2278.06364060494 0.067030844602 -2278.19695205830 -0.133311453358 -2278.25943931886 -0.062487260555 -2278.26674243013 -0.007303111274 -2278.26771636575 -0.000973935621 -2278.26780402699 -0.000087661239 -2278.26781373674 -0.000009709752 -2278.26781557613 -0.000001839388 -2278.26786430796 -0.000048731823 -2278.26786463716 -0.000000329208 -2278.26786430240 0.000000334769 -2278.26786466946 -0.000000367065 -2278.26786471256 -0.000000043099 -2278.26786471642 -0.000000003863 -2278.26786471649 -0.000000000070 -2278.26786471656 -0.000000000067 -2278.26786471654 0.000000000020 -2278.26786472 20 2.271005881004e+03 -8.119663420444e+03 2.207691155803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508199. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.22D-14 1.52D-09 XBig12= 7.81D+02 2.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.22D-14 1.52D-09 XBig12= 3.83D+02 5.02D+00. 63 vectors produced by pass 2 Test12= 1.22D-14 1.52D-09 XBig12= 1.91D+00 2.66D-01. 63 vectors produced by pass 3 Test12= 1.22D-14 1.52D-09 XBig12= 3.72D-03 7.50D-03. 58 vectors produced by pass 4 Test12= 1.22D-14 1.52D-09 XBig12= 1.84D-06 1.60D-04. 12 vectors produced by pass 5 Test12= 1.22D-14 1.52D-09 XBig12= 1.63D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.52D-09 XBig12= 1.66D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.690 9.376 136.784 24.901 1.706 94.171 478.409 38.793 264.671 90.287 9.509 167.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1044.200S Sun Dec 3 07:30:38 2017 -100.73072 -100.73058 -100.72804 -100.71020 -18.82210 -14.07042 -10.09054 -9.98797 -9.98526 -9.97244 -9.94262 -9.94073 -9.93669 -9.91798 -9.20953 -9.20939 -9.20676 -9.18904 -7.03590 -7.03578 -7.03339 -7.02133 -7.02122 -7.02117 -7.02106 -7.01848 -7.01824 -7.01520 -7.00111 -7.00031 -1.00435 -0.87133 -0.84096 -0.78932 -0.77987 -0.77067 -0.76966 -0.71119 -0.69232 -0.63018 -0.59550 -0.57491 -0.53607 -0.49774 -0.47495 -0.45494 -0.44084 -0.42952 -0.42016 -0.41320 -0.40644 -0.39634 -0.38506 -0.37287 -0.36425 -0.35093 -0.32684 -0.32592 -0.31181 -0.31022 -0.30042 -0.29149 -0.28489 -0.28062 -0.27495 -0.27284 -0.24510 -0.24435 -0.21730 -0.11643 -0.09164 -0.07323 -0.05202 -0.04197 -0.02082 0.00724 0.04289 0.06105 0.08870 0.10320 0.11497 0.12953 0.13489 0.14783 0.14982 0.16185 0.17245 0.19746 0.21499 0.21811 0.22324 0.26263 0.27904 0.28580 0.29518 0.30841 0.31643 0.33708 0.34974 0.35446 0.36280 0.37056 0.37823 0.39977 0.40657 0.41301 0.42272 0.43667 0.44165 0.45839 0.46553 0.46788 0.50443 0.51811 0.54798 0.56269 0.56621 0.57925 0.58612 0.59597 0.61811 0.62317 0.64133 0.65498 0.66691 0.67746 0.68443 0.69445 0.70017 0.70809 0.73062 0.74617 0.75474 0.78862 0.81925 0.83711 0.85412 0.88629 0.89948 0.93152 0.97133 0.97383 1.00148 1.00860 1.02311 1.07544 1.10212 1.11542 1.14553 1.15632 1.23230 1.27553 1.30990 1.40928 1.45181 1.57083 5.84953 5.85201 5.86229 5.87413 5.88219 5.89720 5.90173 5.90213 5.90364 5.90628 5.91259 5.91949 8.58424 8.72312 8.75237 8.81430 22.29386 22.43448 22.51252 22.58041 22.59462 22.63837 22.68589 22.73997 31.47662 41.41657 217.46215 217.60719 217.64301 217.71547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O N C C C C C C C C H H H H H H H 0.126512 0.092700 0.088011 -0.013002 -0.422857 -0.072948 0.154452 -0.610344 -0.650469 -0.140109 -0.144476 -0.263769 -0.309663 0.228921 0.238344 0.239630 0.245202 0.287367 0.261887 0.280208 0.384401 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 Cl O N C C C C C C C C 0.126512 0.092700 0.088011 -0.013002 -0.038456 -0.072948 0.154452 -0.610344 0.072708 0.147258 0.117412 -0.263769 -0.029455 0.228921 0.00000 -1.70714905e-01 -7.08042716e-01 7.75653075e-01 2.04690402e+02 9.37625397e+00 1.36783604e+02 2.49010453e+01 1.70609197e+00 9.41708726e+01 -5.4642 -0.0029 -0.0022 0.0006 4.6686 9.5962 33.5145 51.0746 79.2836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4997 51.0599 79.2815 155.7023 171.6506 179.6374 193.0774 201.4736 208.4198 228.6344 247.6419 261.7074 272.0600 298.7264 339.0511 364.3702 374.2636 399.2294 442.6734 488.6717 510.1687 533.4577 579.4911 651.9195 681.1402 712.4363 729.3199 767.0639 802.8940 813.4410 856.0749 900.9752 930.2330 966.6819 981.4274 994.4591 1054.4665 1122.0291 1136.0940 1228.9004 1266.3987 1275.2950 1365.7836 1380.6271 1392.0917 1462.2010 1471.8637 1536.9322 1614.4787 1658.4532 3001.7108 3109.7472 3111.9729 3140.3926 3163.5842 3179.2649 3569.5508 8.1162 16.9784 10.6899 6.3082 11.4644 4.1850 8.2055 8.4100 1.8418 2.6651 4.2911 8.5946 15.2085 7.3418 3.5130 7.1600 8.4818 6.4775 1.8845 2.5668 2.4469 4.6534 6.5950 6.3753 4.0053 9.5445 7.9756 5.4008 5.7272 1.7062 1.4269 4.7344 3.4449 1.7375 2.7517 1.3036 6.5144 2.3274 1.5569 1.3772 2.0205 1.3960 1.4886 1.9165 1.6077 1.0529 1.0516 6.0071 9.6560 7.8548 1.0338 1.1010 1.1009 1.0871 1.0912 1.0965 1.0675 0.0054 0.0261 0.0396 0.0901 0.1990 0.0796 0.1802 0.2011 0.0471 0.0821 0.1550 0.3468 0.6632 0.3860 0.2379 0.5601 0.7000 0.6083 0.2176 0.3611 0.3752 0.7802 1.3048 1.5964 1.0948 2.8543 2.4995 1.8723 2.1752 0.6652 0.6161 2.2644 1.7564 0.9566 1.5616 0.7596 4.2677 1.7264 1.1840 1.2254 1.9092 1.3377 1.6360 2.1523 1.8357 1.3263 1.3423 8.3603 14.8289 12.7289 5.4882 6.2730 6.2819 6.3164 6.4347 6.5301 8.0142 0.0514 0.1766 0.5189 0.1429 0.8577 0.1727 0.5322 0.2555 0.1631 0.3299 0.8173 1.4602 0.6397 4.2963 22.6551 10.9019 5.2270 9.4163 63.4827 63.2479 22.2429 29.6277 1.3306 51.2029 46.5613 111.1368 122.3868 15.5061 2.3159 37.2721 48.5928 246.4609 48.7338 34.6668 36.6959 2.7957 20.5116 10.0093 1.7175 22.3863 4.0409 63.5263 3.7054 25.2288 35.4215 13.2047 9.0342 1.2402 24.4456 10.2226 13.7603 8.1219 13.4861 3.2903 2.8559 3.2858 117.0646 17 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.18 0.10 -0.07 0.04 0.00 0.13 0.02 0.00 0.02 -0.02 -0.01 -0.08 -0.14 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