Gaussian 09 GINC-KIMIK2022 CBGUSER 000078036 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.61429999999996 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31967.inp" -scrdir="/scratch/" chk=000078036.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 10 4 5 4 6 7 12 13 10 14 15 8 16 9 17 11 18 11 19 20 21 22 1.7813 1.8188 1.807 1.4915 1.3949 1.395 1.0963 1.0963 1.5221 1.0954 1.095 1.3949 1.0868 1.3949 1.0868 1.3948 1.086 1.3949 1.0862 1.0949 1.0944 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 6 2 2 2 3 3 12 2 2 2 10 10 14 3 3 8 3 3 9 6 6 11 7 7 11 1 1 1 5 5 20 8 8 9 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 6 7 7 3 12 13 12 13 13 10 14 15 14 15 15 8 16 16 9 17 17 11 18 18 11 19 19 5 20 21 20 21 21 9 22 22 98.2514 119.9972 120.0045 119.9984 112.5286 108.9558 108.9118 109.8179 109.859 106.5845 112.4501 109.0218 108.6899 109.9707 108.7003 107.8955 120.0069 120.749 119.2441 119.9909 120.7584 119.2507 119.9906 120.0114 119.998 120.002 120.0039 119.9941 112.1577 107.9055 107.156 111.5422 110.0041 107.8797 120.0113 119.9953 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 2 14 14 14 15 15 15 3 3 16 16 3 3 17 17 6 6 18 18 7 7 19 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 3 12 13 10 14 15 2 12 13 2 12 13 8 16 8 16 9 17 9 17 1 20 21 1 20 21 1 20 21 11 18 11 18 11 19 11 19 9 22 9 22 8 22 8 22 -179.9988 57.9583 -57.9346 -176.4983 61.2703 -56.1006 89.9904 -148.456 -31.5361 -90.0246 31.529 148.4488 179.9854 -0.0661 0.0005 179.949 -179.9868 0.0834 -0.0019 -179.9317 -61.9729 59.202 178.8706 59.7201 -179.105 -59.4364 177.6354 -61.1897 58.4789 0.0003 179.9804 -179.949 0.0311 0.0025 -179.9808 179.9334 -0.05 0.0003 179.9933 -179.9797 0.0133 -0.0017 -179.9948 179.9816 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 4656 NPrTT= 22417 LenC2= 4159 LenP2D= 13609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.04D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00211 0.00307 0.00379 0.01635 0.02155 0.02156 0.02156 0.02157 0.02160 0.02165 0.02169 0.02178 0.04677 0.05073 0.05659 0.05786 0.06443 0.06778 0.11033 0.11371 0.13842 0.14222 0.15492 0.15926 0.15995 0.16000 0.16000 0.16072 0.16356 0.18924 0.21788 0.22002 0.22011 0.22196 0.23180 0.23974 0.24996 0.25097 0.26467 0.27320 0.30724 0.33581 0.34088 0.34153 0.34231 0.34364 0.34662 0.34922 0.35186 0.35249 0.35268 0.35280 0.36662 0.42185 0.42480 0.46295 0.46477 0.46720 0.49907 RFO step: Lambda=-1.40829131D-08. 1 2 3 0.00122411 0.00000104 0.00000000 0.00000087 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.57298 3.62584 3.58333 2.85335 2.68182 2.68107 2.08555 2.08530 2.87501 2.08481 2.09360 2.66884 2.07235 2.66964 2.07265 2.67335 2.07068 2.67265 2.07074 2.07909 2.08116 2.07068 1.69655 2.10517 2.10427 2.07369 1.91661 1.87206 1.86447 1.94867 1.94777 1.91084 1.94556 1.90914 1.87642 1.94122 1.88695 1.90285 2.10562 2.08332 2.09423 2.10597 2.08431 2.09289 2.09642 2.09190 2.09487 2.09603 2.09227 2.09488 1.94699 1.84270 1.83029 1.96076 1.94371 1.93267 2.08862 2.09720 2.09736 -3.10699 1.05550 -0.99200 -2.83956 1.28950 -0.77443 1.51495 -2.69410 -0.54917 -1.61523 0.45890 2.60383 -3.13629 -0.00111 -0.00590 3.12928 3.13634 -0.00143 0.00595 -3.13182 -1.14710 0.91815 3.09765 0.98866 3.05391 -1.04977 3.07727 -1.14066 1.03884 0.00212 -3.13955 -3.13302 0.00850 -0.00222 3.13957 3.13553 -0.00586 0.00171 -3.14076 -3.13981 0.00091 -0.00166 3.14081 3.13973 -0.00098 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00013 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00002 -0.00001 0.00003 -0.00013 -0.00006 0.00001 0.00001 0.00008 0.00009 -0.00015 -0.00010 -0.00001 -0.00002 0.00017 0.00011 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00010 0.00004 -0.00008 0.00001 -0.00001 0.00000 -0.00075 -0.00065 -0.00072 -0.00083 -0.00064 -0.00071 -0.00058 -0.00073 -0.00055 -0.00055 -0.00070 -0.00053 0.00005 0.00006 0.00003 0.00003 -0.00005 -0.00002 -0.00002 0.00001 -0.00070 -0.00071 -0.00071 -0.00095 -0.00096 -0.00095 -0.00071 -0.00072 -0.00072 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00014 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00004 0.00004 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00005 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00044 -0.00047 -0.00045 0.00028 0.00033 0.00029 -0.00024 -0.00020 -0.00025 -0.00024 -0.00020 -0.00025 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00019 0.00019 0.00013 0.00019 0.00018 0.00012 0.00018 0.00017 0.00011 -0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00015 -0.00001 0.00012 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00017 -0.00001 -0.00002 0.00003 -0.00015 -0.00002 0.00003 0.00002 0.00007 0.00004 -0.00019 -0.00006 0.00001 -0.00006 0.00018 0.00012 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 0.00006 0.00006 0.00007 -0.00012 0.00002 -0.00001 0.00000 -0.00119 -0.00112 -0.00117 -0.00055 -0.00031 -0.00043 -0.00082 -0.00093 -0.00081 -0.00079 -0.00090 -0.00078 0.00008 0.00006 0.00006 0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00051 -0.00053 -0.00058 -0.00076 -0.00077 -0.00083 -0.00053 -0.00055 -0.00061 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00004 3.57282 3.62583 3.58346 2.85333 2.68180 2.68104 2.08553 2.08526 2.87499 2.08479 2.09353 2.66883 2.07233 2.66962 2.07263 2.67332 2.07067 2.67263 2.07072 2.07909 2.08116 2.07068 1.69672 2.10516 2.10424 2.07372 1.91645 1.87204 1.86450 1.94870 1.94784 1.91089 1.94537 1.90908 1.87644 1.94117 1.88714 1.90296 2.10559 2.08335 2.09423 2.10596 2.08432 2.09289 2.09642 2.09192 2.09485 2.09602 2.09229 2.09487 1.94692 1.84270 1.83035 1.96082 1.94378 1.93255 2.08864 2.09719 2.09736 -3.10818 1.05438 -0.99317 -2.84012 1.28919 -0.77486 1.51413 -2.69503 -0.54998 -1.61602 0.45800 2.60305 -3.13620 -0.00105 -0.00585 3.12931 3.13630 -0.00148 0.00593 -3.13184 -1.14761 0.91762 3.09707 0.98791 3.05314 -1.05060 3.07674 -1.14121 1.03824 0.00205 -3.13960 -3.13306 0.00847 -0.00223 3.13956 3.13553 -0.00587 0.00175 -3.14076 -3.13978 0.00089 -0.00167 3.14085 3.13974 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004713 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.624271e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 10 4 5 4 6 7 12 13 10 14 15 8 16 9 17 11 18 11 19 20 21 22 1.8907 1.9187 1.8962 1.5099 1.4192 1.4188 1.1036 1.1035 1.5214 1.1032 1.1079 1.4123 1.0966 1.4127 1.0968 1.4147 1.0958 1.4143 1.0958 1.1002 1.1013 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 6 2 2 2 3 3 12 2 2 2 10 10 14 3 3 8 3 3 9 6 6 11 7 7 11 1 1 1 5 5 20 8 8 9 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 6 7 7 3 12 13 12 13 13 10 14 15 14 15 15 8 16 16 9 17 17 11 18 18 11 19 19 5 20 21 20 21 21 9 22 22 97.205 120.6175 120.5656 118.8137 109.8135 107.2609 106.826 111.6508 111.5992 109.4831 111.4723 109.3855 107.5111 111.224 108.1145 109.0252 120.643 119.3653 119.9907 120.6634 119.4224 119.9138 120.1158 119.857 120.0272 120.0938 119.8783 120.0279 111.5542 105.5791 104.8676 112.3433 111.3666 110.7336 119.6693 120.1608 120.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 2 14 14 14 15 15 15 3 3 16 16 3 3 17 17 6 6 18 18 7 7 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 3 12 13 10 14 15 2 12 13 2 12 13 8 16 8 16 9 17 9 17 1 20 21 1 20 21 1 20 21 11 18 11 18 11 19 11 19 9 22 9 22 8 22 8 -178.0173 60.4755 -56.8371 -162.695 73.8829 -44.3715 86.8004 -154.3604 -31.4652 -92.546 26.2932 149.1884 -179.696 -0.0634 -0.3383 179.2943 179.6992 -0.082 0.3411 -179.4401 -65.7243 52.606 177.4824 56.6461 174.9764 -60.1472 176.3147 -65.355 59.5214 0.1216 -179.8829 -179.5087 0.4867 -0.1272 179.8841 179.6529 -0.3357 0.0978 -179.9525 -179.8976 0.052 -0.0951 179.9553 179.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352482 0.000000 5.989422 2.758849 0.000000 4.921773 1.818804 1.491473 0.000000 2.745046 1.806984 4.128371 2.741640 0.000000 6.413709 3.550870 1.394922 2.500122 4.948081 0.000000 6.890664 3.551371 1.395016 2.500294 4.948465 2.416137 0.000000 7.616092 4.754661 2.416155 3.782006 6.274299 1.394916 2.789999 0.000000 8.021810 4.754957 2.416058 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22406 0.97361 1.01238 1.08185 0.92124 1.80252 1.78469 1.80142 0.22753 0.22860 0.22763 0.91846 0.69626 0.90449 0.96199 0.55552 0.93336 0.74103 1.22738 0.97716 1.00911 1.07116 0.86910 1.78825 1.81099 1.79765 0.21261 0.20898 0.21125 0.56929 0.86092 0.68876 0.27254 0.87096 0.54318 1.17435 0.81397 0.75643 0.34982 0.88049 0.91802 0.81171 -0.13004 -0.18461 0.10181 1.17420 0.81412 0.71117 0.87003 0.86965 0.95282 0.88619 0.07747 0.32754 0.18468 1.17423 0.81425 0.71788 0.73400 0.84312 0.94873 0.90284 0.03743 0.28394 0.14317 1.17436 0.81402 0.75466 0.52916 0.90978 0.91582 0.80593 0.10192 0.14170 0.24470 1.17436 0.81402 0.75455 0.52744 0.90715 0.92547 0.79916 0.08239 0.20965 0.19942 1.17438 0.81412 0.75694 0.50060 0.90379 0.92713 0.79397 0.03358 0.14150 0.18048 1.17438 0.81412 0.75682 0.50053 0.90643 0.91948 0.79899 0.05766 0.07592 0.22255 1.17430 0.81417 0.72487 0.78347 0.92330 0.77707 0.95073 0.17106 0.07118 0.23550 1.17438 0.81414 0.75643 0.51397 0.92075 0.90596 0.79768 0.16276 -0.00183 0.19739 0.51468 0.22067 0.51422 0.21715 0.51202 0.21645 0.51272 0.23086 0.51994 0.23522 0.52027 0.23702 0.52057 0.24656 0.52058 0.24726 0.51145 0.21331 0.51350 0.21454 0.52042 0.24516 -0.4722 -2.3241 -2.1201 3.1811 -75.4708 -76.0462 -81.2366 -10.5721 -8.0708 -2.5264 2.1137 1.5384 -3.6521 -10.5721 -8.0708 -2.5264 -171.6840 -17.2140 -19.2828 -59.6078 -42.0696 -8.5377 -43.3001 -6.2675 -6.9469 2.7150 -4360.5109 -446.3464 -275.8139 -303.6118 -204.0314 -96.3609 -20.1993 -64.5920 -15.6844 -796.5895 -796.9677 -122.4427 -32.6250 -23.5448 -27.8527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.481886 0.000000 6.244249 2.815202 0.000000 5.201657 1.918714 1.509928 0.000000 2.828976 1.896218 4.244837 2.861771 0.000000 6.713971 3.579963 1.419159 2.544917 5.047825 0.000000 7.100451 3.640241 1.418762 2.543918 5.111483 2.442891 0.000000 7.896632 4.788766 2.460014 3.844363 6.389508 1.412289 2.822926 0.000000 8.228560 4.834514 2.460285 3.844186 6.440444 2.823370 1.412712 2.445876 0.000000 1.890738 2.832368 5.516566 4.246242 1.521391 6.321204 6.237389 7.595675 7.526437 0.000000 8.587868 5.315983 2.845431 4.355344 6.992193 2.449649 2.449425 1.414674 1.414306 8.131083 0.000000 5.589699 2.481149 2.174281 1.103625 2.977585 3.430985 2.694397 4.607731 4.088743 4.296587 4.872885 0.000000 5.286772 2.474858 2.173537 1.103491 2.934484 2.714876 3.413943 4.101977 4.595641 4.433459 4.872807 1.802236 0.000000 3.000284 2.490285 4.526661 3.141971 1.103236 5.089969 5.604573 6.480411 6.892901 2.178763 7.270940 3.436474 2.812464 0.000000 3.801692 2.467240 4.283908 2.822501 1.107884 5.287403 4.987098 6.620677 6.383586 2.142465 7.091869 2.526335 2.958203 1.800391 0.000000 6.364793 3.602729 2.177838 2.747519 4.851407 1.096638 3.436291 2.178419 3.919982 6.141851 3.443023 3.762222 2.517194 4.668362 5.222133 0.000000 7.073403 3.710815 2.178232 2.747116 4.970347 3.436902 1.096797 3.919709 2.178104 5.989797 3.442444 2.477917 3.735882 5.620771 4.669218 4.342153 0.000000 8.439764 5.563674 3.450071 4.719803 7.126210 2.176252 3.918676 1.095756 3.440030 8.320597 2.180228 5.561365 4.806306 7.095813 7.446386 2.505974 5.015456 0.000000 8.985616 5.633463 3.450378 4.719478 7.207145 3.919151 2.176887 3.440122 1.095787 8.207882 2.179929 4.785986 5.543630 7.755913 7.068726 5.015759 2.505564 4.347484 0.000000 2.429547 2.984130 5.613678 4.475669 2.190372 6.550369 6.101089 7.731653 7.354870 1.100206 8.089742 4.402407 4.905670 3.106312 2.543180 6.542235 5.720627 8.531330 7.916936 0.000000 2.419984 3.824811 6.383350 5.010983 2.179079 7.201882 7.122255 8.522506 8.455701 1.101302 9.084811 4.940321 5.062122 2.539925 2.490945 6.963673 6.818552 9.239805 9.129935 1.811417 0.000000 9.563995 6.357304 3.941189 5.451103 8.068641 3.442992 3.442969 2.181665 2.181430 9.175155 1.095759 5.948605 5.948539 8.346021 8.180258 4.348653 4.348130 2.513544 2.513351 9.101671 10.146562 0.000000 2.3998032 0.2784529 0.2687635 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= 142 142 142 142 142 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 22417 LenC2= 4134 LenP2D= 13432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.16D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1206.82971052094 -1206.89008709243 -0.060376571488 -1207.00227217806 -0.112185085632 -1207.00710372302 -0.004831544959 -1207.01102016263 -0.003916439608 -1207.01106251081 -0.000042348182 -1207.01109620014 -0.000033689329 -1207.01109841921 -0.000002219068 -1207.01123809004 -0.000139670827 -1207.01123828724 -0.000000197202 -1207.01123825934 0.000000027901 -1207.01123831784 -0.000000058505 -1207.01123831933 -0.000000001488 -1207.01123831944 -0.000000000104 -1207.01123831948 -0.000000000042 -1207.01123831947 0.000000000010 -1207.01123832 16 1.203557349067e+03 -4.291333357712e+03 1.159981986256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85779858e-01 -9.14375192e-01 -8.34097709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008489497 0.036316092 0.012002074 -0.006336956 0.014678347 0.040091389 0.013253827 -0.001993488 -0.002987883 -0.008099056 -0.009000426 -0.023785044 0.018024374 -0.004275412 -0.012363868 -0.000841310 0.010691228 -0.003154920 -0.002266745 -0.009661262 0.004523345 -0.004137278 0.010421529 -0.001752847 -0.005467230 -0.008589427 0.005326347 -0.005519884 -0.030844973 -0.009605415 -0.012415350 0.002560443 0.004522274 0.001254886 -0.006962685 -0.000787019 0.002402381 0.004640653 -0.004703279 0.002026389 0.003501521 -0.006226468 0.001322952 -0.008247313 -0.002688738 0.005107332 0.003265390 -0.002923052 0.004461478 -0.005133035 0.000131255 -0.002747068 0.006026927 -0.001031925 -0.003515506 -0.004718228 0.002990504 -0.001865460 -0.002275187 0.004266517 0.003157778 -0.001670078 -0.004025037 -0.006289052 0.001269384 0.002181789 0.040091389 0.010349133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.02381904933 -1207.02388135060 -0.000062301277 -1207.02388152045 -0.000000169844 -1207.02388157679 -0.000000056345 -1207.02388161073 -0.000000033937 -1207.02388161137 -0.000000000642 -1207.02388161147 -0.000000000102 -1207.02388161150 -0.000000000025 -1207.02388161 8 1.202727227528e+03 -4.256390894521e+03 1.143068287713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.684234 -88.077028 -9.964979 -9.940482 -9.933335 -9.922977 -9.909603 -9.909389 -9.909229 -9.909058 -9.908718 -9.162866 -7.677387 -6.988759 -6.974934 -6.974774 -5.701034 -5.696594 -5.685688 -0.783969 -0.777248 -0.729159 -0.696075 -0.677022 -0.648336 -0.593163 -0.549447 -0.541416 -0.523561 -0.462212 -0.432932 -0.422651 -0.417729 -0.412332 -0.383843 -0.376707 -0.370704 -0.359953 -0.350105 -0.337287 -0.317749 -0.303929 -0.301600 -0.281281 -0.251714 -0.248228 -0.229189 -0.222081 -0.188468 -0.050771 -0.040252 -0.031376 -0.001083 0.034622 0.077083 0.093175 0.096941 0.103522 0.127381 0.134797 0.135989 0.144160 0.151825 0.154032 0.158968 0.173989 0.177350 0.193129 0.212796 0.230217 0.249722 0.256180 0.267576 0.272057 0.282894 0.289088 0.294984 0.302661 0.308894 0.331603 0.335682 0.341039 0.356955 0.357910 0.369598 0.374337 0.398452 0.403421 0.406409 0.423835 0.434917 0.450270 0.463263 0.491314 0.503585 0.514388 0.603561 0.606373 0.612116 0.617932 0.623554 0.643564 0.666521 0.694874 0.700232 0.718973 0.724889 0.764169 0.798841 0.823143 0.883278 0.907180 0.911318 0.920693 0.951505 0.967283 1.025597 1.027622 1.059418 1.074870 1.085751 1.107367 1.140799 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1.918998 1.675536 1.602132 1.503913 1.759812 1.772749 2.033098 2.123905 2.156091 2.201890 2.173583 1.830923 1.979143 2.437861 2.965062 2.038362 2.290141 2.674919 2.865641 2.631195 2.190283 2.670350 2.769050 3.078138 2.924418 2.937778 2.617910 2.873789 2.963797 3.011141 3.033723 3.246763 3.136970 2.996872 3.044338 3.088173 2.765878 2.730523 2.648230 2.669374 2.674881 2.560179 2.631854 2.679059 2.654513 2.671258 2.899971 13.842930 13.884894 13.884658 16.520609 16.531903 16.545266 29.693080 34.746093 57.408105 57.407375 57.410472 57.406480 57.383886 57.397624 57.384993 57.394861 57.380722 495.110349 561.685262 1.202727227528D+03 PT874.100S 2017-06-13T15:02:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S C C C C C C C C C H H H H H H H H H H H 0.000568 0.269681 0.508055 -0.867859 -0.599580 -0.392056 -0.393608 -0.226480 -0.226874 -0.625645 -0.241629 0.264654 0.268629 0.271533 0.256417 0.244843 0.242707 0.232869 0.232153 0.275244 0.271960 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97391 1.01259 1.08175 0.92903 1.80159 1.78575 1.80000 0.22794 0.22905 0.22809 0.90268 0.70283 0.88237 0.96675 0.63433 0.92995 0.74109 1.22729 0.97834 1.00856 1.07742 0.88889 1.78715 1.81000 1.79673 0.21315 0.20955 0.21178 0.54887 0.84267 0.67048 0.31983 0.88499 0.58416 1.17440 0.81403 0.75522 0.38405 0.86687 0.90389 0.80940 -0.11037 -0.17714 0.09214 1.17433 0.81414 0.71300 0.86509 0.84253 0.93706 0.86648 0.09829 0.30918 0.19732 1.17433 0.81428 0.71813 0.74323 0.82136 0.93873 0.88401 0.05563 0.26642 0.14521 1.17441 0.81405 0.75423 0.54869 0.89761 0.90302 0.80507 0.09653 0.13211 0.24519 1.17441 0.81406 0.75431 0.54528 0.89516 0.91328 0.79734 0.08696 0.20470 0.19473 1.17442 0.81416 0.75663 0.51542 0.89129 0.91677 0.79460 0.04140 0.14025 0.17454 1.17442 0.81416 0.75643 0.51555 0.89366 0.90759 0.80147 0.06177 0.07430 0.22062 1.17445 0.81415 0.72987 0.78018 0.91588 0.74618 0.92369 0.15480 0.11768 0.20662 1.17443 0.81418 0.75624 0.53102 0.90976 0.89327 0.79698 0.16078 0.00690 0.19294 0.51111 0.22990 0.51034 0.22695 0.50772 0.21790 0.50654 0.24731 0.51544 0.24719 0.51587 0.25069 0.51586 0.25678 0.51594 0.25715 0.50782 0.21759 0.50969 0.22259 0.51576 0.25460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S C C C C C C C C C H H H H H H H H H H H -0.056499 0.199066 0.487503 -0.817408 -0.561334 -0.370916 -0.380236 -0.219476 -0.219968 -0.563494 -0.236488 0.258998 0.262709 0.274382 0.246143 0.237371 0.233443 0.227357 0.226902 0.274584 0.267719 0.229643 0.00000 -3.12626841e-01 -1.00089788e+00 -9.31217742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7946 -2.5440 -2.3669 3.5645 -77.6002 -76.0354 -81.1864 -11.6127 -10.0270 -2.9477 0.6738 2.2386 -2.9124 -11.6127 -10.0270 -2.9477 -192.5327 -19.2564 -25.2366 -60.1012 -44.6927 -16.9726 -46.3792 -6.8141 -8.4151 2.8043 -4678.8354 -438.4763 -319.6491 -331.3388 -287.3960 -100.9019 -26.4907 -100.5065 -21.8526 -827.2840 -848.2381 -125.4610 -38.5270 -33.4672 -27.7006 0 -1207.0238816 9.958E-9 1.254E-5 0.5009456,1.664362,-2.1653075,-8.6337297,-7.4547992,-2.1915274 C01 [X(C9H11Cl1S1)] -0.3126268 -1.0008979 -0.9312177 @ -0.000014542 -0.000035085 -0.000004897 -0.000014771 0.000001086 0.000007257 -0.000008454 0.000009369 0.000014388 -0.000014622 0.000004775 -0.000016998 0.000032556 -0.000030461 -0.000030663 0.000012886 -0.000002810 0.000002194 0.000004170 0.000001090 -0.000012332 -0.000001406 -0.000005586 0.000011774 0.000004078 -0.000004422 -0.000005901 -0.000010579 0.000037975 0.000009076 0.000006980 -0.000002614 -0.000008355 0.000005198 0.000010214 -0.000003432 -0.000000433 0.000003872 0.000011463 -0.000000825 0.000010698 0.000019704 -0.000003152 0.000024368 0.000001380 -0.000005508 0.000002361 0.000012645 -0.000003829 0.000000768 -0.000013664 0.000000812 -0.000002637 0.000013518 -0.000000479 -0.000003071 -0.000013662 0.000007176 -0.000006400 -0.000002337 0.000001332 -0.000007857 0.000008719 0.000003410 -0.000005634 0.000000123 175.61429999999996 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000078036 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.61429999999996 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3516.inp" -scrdir="/scratch/" chk=000078036-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 000078036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000050 0.076164 0.036377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.488955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.5714816425 148 332 148 49 49 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.481886 0.000000 6.244249 2.815202 0.000000 5.201658 1.918715 1.509928 0.000000 2.828976 1.896218 4.244837 2.861771 0.000000 6.713971 3.579962 1.419159 2.544916 5.047825 0.000000 7.100451 3.640241 1.418762 2.543918 5.111483 2.442891 0.000000 7.896632 4.788767 2.460015 3.844363 6.389508 1.412290 2.822927 0.000000 8.228559 4.834514 2.460285 3.844186 6.440444 2.823370 1.412712 2.445876 0.000000 1.890739 2.832368 5.516566 4.246242 1.521391 6.321203 6.237389 7.595676 7.526438 0.000000 8.587867 5.315983 2.845431 4.355344 6.992192 2.449649 2.449425 1.414674 1.414305 8.131084 0.000000 5.589699 2.481149 2.174281 1.103625 2.977585 3.430985 2.694397 4.607732 4.088743 4.296587 4.872885 0.000000 5.286772 2.474858 2.173537 1.103491 2.934484 2.714875 3.413942 4.101977 4.595641 4.433460 4.872807 1.802235 0.000000 3.000285 2.490284 4.526660 3.141970 1.103236 5.089969 5.604573 6.480411 6.892900 2.178763 7.270939 3.436473 2.812464 0.000000 3.801692 2.467239 4.283908 2.822501 1.107884 5.287403 4.987098 6.620677 6.383586 2.142464 7.091869 2.526335 2.958203 1.800390 0.000000 6.364793 3.602729 2.177837 2.747519 4.851408 1.096638 3.436291 2.178419 3.919982 6.141851 3.443023 3.762222 2.517194 4.668362 5.222133 0.000000 7.073402 3.710815 2.178232 2.747116 4.970347 3.436902 1.096796 3.919709 2.178103 5.989798 3.442443 2.477918 3.735882 5.620770 4.669218 4.342153 0.000000 8.439764 5.563675 3.450071 4.719804 7.126211 2.176252 3.918677 1.095756 3.440030 8.320598 2.180229 5.561365 4.806306 7.095813 7.446386 2.505975 5.015457 0.000000 8.985616 5.633464 3.450379 4.719478 7.207145 3.919152 2.176888 3.440122 1.095787 8.207883 2.179929 4.785986 5.543630 7.755913 7.068726 5.015759 2.505564 4.347485 0.000000 2.429547 2.984129 5.613677 4.475669 2.190371 6.550368 6.101088 7.731653 7.354869 1.100207 8.089741 4.402407 4.905671 3.106313 2.543180 6.542235 5.720626 8.531330 7.916936 0.000000 2.419984 3.824811 6.383350 5.010983 2.179079 7.201881 7.122254 8.522507 8.455700 1.101301 9.084811 4.940320 5.062122 2.539926 2.490944 6.963673 6.818552 9.239805 9.129934 1.811417 0.000000 9.563995 6.357304 3.941189 5.451103 8.068642 3.442993 3.442970 2.181665 2.181430 9.175155 1.095759 5.948606 5.948540 8.346022 8.180258 4.348654 4.348130 2.513545 2.513351 9.101671 10.146562 0.000000 C9H11ClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,8,9,6,7,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:22ClSC3CCC3C3C3C3CC3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s6;s7;s1s5;s8s9;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3998027 0.2784529 0.2687635 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= 4656 NPrTT= 22417 LenC2= 4134 LenP2D= 13432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.16D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1206.85468384173 -1206.90194704341 -0.047263201671 -1207.00807394651 -0.106126903104 -1207.01606425128 -0.007990304770 -1207.02366760321 -0.007603351929 -1207.02381738528 -0.000149782076 -1207.02386454377 -0.000047158483 -1207.02386942578 -0.000004882017 -1207.02388353724 -0.000014111454 -1207.02388372055 -0.000000183309 -1207.02388368355 0.000000036997 -1207.02388377018 -0.000000086631 -1207.02388377290 -0.000000002722 -1207.02388377311 -0.000000000203 -1207.02388377310 0.000000000003 -1207.02388377311 -0.000000000009 -1207.02388377 16 1.202727115386e+03 -4.256390687521e+03 1.143068206719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 2.58D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 4.33D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 1.86D-01 7.37D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 4.62D-05 6.97D-04. 41 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 8.08D-09 9.92D-06. 4 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 7.51D-13 8.72D-08. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 3.20D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 311 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.514 8.313 110.013 -14.433 6.088 85.286 264.280 15.444 217.222 -34.773 17.372 155.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.700S 2017-06-13T15:05:19.000+02:00 -100.68424 -88.07702 -9.96497 -9.94047 -9.93334 -9.92298 -9.90961 -9.90940 -9.90924 -9.90907 -9.90873 -9.16287 -7.67738 -6.98876 -6.97494 -6.97478 -5.70103 -5.69659 -5.68568 -0.78398 -0.77725 -0.72916 -0.69607 -0.67703 -0.64834 -0.59316 -0.54945 -0.54141 -0.52356 -0.46223 -0.43293 -0.42265 -0.41773 -0.41234 -0.38384 -0.37671 -0.37070 -0.35995 -0.35011 -0.33728 -0.31776 -0.30393 -0.30160 -0.28128 -0.25171 -0.24822 -0.22919 -0.22208 -0.18846 -0.05077 -0.04025 -0.03137 -0.00107 0.03463 0.07708 0.09316 0.09694 0.10352 0.12737 0.13479 0.13599 0.14416 0.15182 0.15403 0.15897 0.17399 0.17735 0.19313 0.21278 0.23023 0.24973 0.25618 0.26758 0.27203 0.28289 0.28907 0.29498 0.30266 0.30888 0.33159 0.33568 0.34104 0.35696 0.35790 0.36958 0.37435 0.39836 0.40336 0.40641 0.42383 0.43493 0.45026 0.46326 0.49129 0.50358 0.51439 0.60354 0.60638 0.61211 0.61793 0.62357 0.64356 0.66650 0.69487 0.70025 0.71895 0.72488 0.76417 0.79885 0.82313 0.88328 0.90718 0.91131 0.92070 0.95151 0.96728 1.02558 1.02763 1.05942 1.07487 1.08573 1.10736 1.14080 1.15295 1.20280 1.22261 1.29777 1.31812 1.47815 5.15581 5.15736 5.25500 5.90445 5.91141 5.92818 7.35341 8.64451 22.30601 22.47064 22.52117 22.54888 22.59259 22.61322 22.65847 22.66539 22.77138 191.58529 217.51419 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S C C C C C C C C C H H H H H H H H H H H -0.056520 0.199152 0.487388 -0.817405 -0.561365 -0.370892 -0.380226 -0.219439 -0.220022 -0.563466 -0.236464 0.259001 0.262715 0.274364 0.246137 0.237396 0.233428 0.227349 0.226934 0.274573 0.267713 0.229648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S C C C C C C C C C -0.056520 0.199152 0.487388 -0.295689 -0.040864 -0.133496 -0.146798 0.007910 0.006912 -0.021180 -0.006815 0.00000 3.96352417e-01 -1.12469292e+00 7.38105369e-01 1.72513567e+02 8.31258074e+00 1.10012983e+02 -1.44325823e+01 6.08827809e+00 8.52862129e+01 -8.6788 -0.2341 -0.0015 0.0015 0.0020 9.3607 13.1781 32.0546 41.3179 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 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|A|A|A 12.1493 31.9867 41.2408 51.5553 104.5272 153.1204 220.2057 265.1981 325.9464 386.7516 402.0848 477.5851 552.1012 600.4668 617.1351 631.7943 661.1875 701.2156 776.6296 806.4430 851.1013 867.5525 896.8395 925.0381 941.5050 976.2091 989.8278 996.0575 1026.8675 1049.1992 1071.6238 1117.8580 1127.1856 1172.9070 1179.4448 1187.7576 1220.2432 1238.6255 1293.4259 1304.6068 1325.6923 1385.8250 1431.8237 1440.5222 1440.9757 1459.0249 1484.5311 1594.4988 1614.0597 2992.0255 3009.3796 3050.1643 3074.0295 3081.3795 3121.2935 3124.4006 3134.8859 3136.8239 3148.2819 3165.0390 5.6339 3.9840 5.7792 5.5723 6.6501 6.4581 2.8079 3.6602 2.3183 3.5051 2.7979 3.6962 5.5148 5.6787 6.3385 3.9632 4.0933 1.6386 2.1418 3.8022 1.2499 1.6421 1.5107 1.4619 1.4996 1.3918 5.6422 1.3489 2.1967 2.4800 1.4928 1.0502 1.0819 1.0516 1.2474 1.1127 2.0433 1.4459 1.2131 1.2373 1.2765 8.6679 1.0919 2.0637 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