Gaussian 09 GINC-KIMIK2024 CBGUSER 000234913 EM64L-G09RevD.01 18-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 352.8792999999999 0 1 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6600.inp" -scrdir="/scratch/" chk=000234913.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 000234913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 7 7 8 8 8 9 9 10 11 12 12 12 13 14 16 16 10 11 13 14 15 16 9 12 9 10 11 17 18 14 13 16 19 20 15 15 21 22 1.7126 1.7095 1.7023 1.7023 1.7005 1.7984 1.8205 1.8221 1.4866 1.4086 1.4097 1.1096 1.115 1.4019 1.4025 1.5122 1.1081 1.1093 1.4007 1.4004 1.1087 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 7 7 7 8 8 17 1 1 8 2 2 8 7 7 7 16 16 19 3 3 11 4 4 10 5 5 13 6 6 6 12 12 21 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 10 11 11 8 17 18 17 18 18 8 14 14 8 13 13 16 19 20 19 20 20 11 15 15 10 15 15 13 14 14 12 21 22 21 22 22 103.7279 121.3559 121.434 117.21 109.4309 111.0284 105.9289 113.1566 112.5825 104.4149 120.7869 117.4891 121.7192 120.9659 117.5259 121.503 105.6355 111.0524 110.4398 111.5474 111.6753 106.5689 119.9962 119.8126 120.1908 120.0396 119.9194 120.0409 120.35 120.3529 119.2961 107.9224 107.0846 107.0501 112.9394 112.9521 108.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 8 8 2 2 8 8 7 7 7 19 19 19 20 20 20 3 3 11 11 4 4 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 8 17 18 16 19 20 7 17 18 7 17 18 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 6 21 22 6 21 22 6 21 22 5 14 5 14 5 13 5 13 79.4222 -46.1946 -158.967 166.8351 45.7448 -72.26 -94.0646 30.3185 148.4257 85.8111 -149.8058 -31.6987 -3.0594 177.7492 177.0598 -2.1315 3.1624 -177.6894 -176.957 2.1912 1.3623 -178.5063 -179.4208 0.7105 -1.4466 178.3401 179.377 -0.8362 179.9437 -61.8815 61.804 -59.2881 58.8866 -177.4278 59.8464 178.0211 -58.2933 -0.509 179.121 179.7038 -0.6661 0.4897 -179.1404 -179.6415 0.7284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 42542 LenC2= 7425 LenP2D= 21718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00262 0.00577 0.01034 0.01568 0.02014 0.02027 0.02069 0.02074 0.02080 0.02088 0.02164 0.02534 0.04882 0.05155 0.05678 0.05951 0.06845 0.07262 0.10520 0.11788 0.13468 0.13734 0.15607 0.15961 0.18077 0.21265 0.21539 0.22265 0.22788 0.24247 0.24487 0.24983 0.25000 0.25007 0.25085 0.25127 0.25763 0.26445 0.27915 0.30869 0.31991 0.32644 0.32677 0.32739 0.32809 0.32851 0.32901 0.33526 0.34583 0.35456 0.35596 0.36032 0.36234 0.41709 0.41931 0.45912 0.47644 0.51338 0.52810 RFO step: Lambda=-9.38896220D-09. 1 2 3 0.00546049 0.00001964 0.00000000 0.00001317 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 3.42913 3.41543 3.39602 3.39699 3.39383 3.57973 3.60563 3.60725 2.85321 2.68182 2.68558 2.07634 2.08034 2.67197 2.66741 2.88092 2.08075 2.08026 2.67492 2.67307 2.07746 2.07921 1.75084 2.13711 2.10819 2.03787 1.97313 1.88145 1.80161 1.95376 1.93913 1.90764 2.08505 2.06609 2.13196 2.07151 2.07834 2.13333 1.87061 1.88698 1.90728 1.93727 1.94465 1.91546 2.10424 2.09252 2.08642 2.10511 2.09106 2.08702 2.09665 2.09713 2.08940 1.89872 1.84687 1.83848 1.96444 1.97216 1.93398 1.40557 -0.76340 -2.78094 2.78381 0.69432 -1.38978 -1.81973 0.30918 2.44735 1.32783 -2.82644 -0.68828 -0.03690 3.11887 3.09896 -0.02847 0.01689 -3.12146 -3.11906 0.02577 0.02396 -3.11536 -3.13166 0.01221 -0.00050 3.13803 3.13784 -0.00681 3.11869 -1.12350 1.08349 -1.10751 0.93349 3.14048 1.03293 3.07393 -1.00227 -0.01135 3.12787 3.13328 -0.01068 0.00795 -3.13127 -3.13589 0.00807 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00006 0.00005 0.00007 0.00011 -0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 0.00039 0.00007 -0.00009 0.00001 -0.00008 0.00000 0.00005 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00015 0.00011 -0.00009 0.00019 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00012 -0.00009 -0.00007 0.00007 -0.00001 0.00180 0.00180 0.00175 -0.00712 -0.00692 -0.00684 0.00034 0.00031 0.00034 0.00024 0.00021 0.00024 0.00028 0.00008 0.00038 0.00017 -0.00034 -0.00012 -0.00043 -0.00021 -0.00016 -0.00022 0.00004 -0.00001 0.00025 0.00031 0.00003 0.00010 -0.00022 -0.00013 -0.00014 -0.00046 -0.00036 -0.00037 -0.00046 -0.00036 -0.00037 0.00004 0.00013 -0.00003 0.00007 -0.00007 -0.00016 -0.00001 -0.00011 0.00008 0.00005 -0.00008 -0.00005 -0.00009 -0.00003 0.00005 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00005 -0.00008 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00007 0.00000 0.00007 -0.00005 0.00003 -0.00001 0.00009 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00028 -0.00033 -0.00030 -0.00211 -0.00221 -0.00215 -0.00048 -0.00045 -0.00044 -0.00046 -0.00043 -0.00042 -0.00018 -0.00005 -0.00020 -0.00007 0.00012 0.00015 0.00014 0.00017 0.00008 0.00007 -0.00004 -0.00005 -0.00015 -0.00011 -0.00018 -0.00014 -0.00068 -0.00068 -0.00069 -0.00062 -0.00063 -0.00064 -0.00063 -0.00063 -0.00064 0.00004 0.00004 0.00000 0.00000 0.00008 0.00008 0.00009 0.00009 0.00003 0.00006 -0.00002 0.00000 -0.00002 0.00009 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00037 0.00011 -0.00004 -0.00007 -0.00009 0.00001 0.00002 0.00008 -0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00006 -0.00001 0.00006 -0.00006 -0.00012 0.00009 0.00000 0.00019 -0.00010 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00009 -0.00009 -0.00005 0.00006 -0.00002 0.00152 0.00147 0.00145 -0.00923 -0.00913 -0.00899 -0.00015 -0.00014 -0.00010 -0.00022 -0.00022 -0.00018 0.00011 0.00002 0.00018 0.00010 -0.00021 0.00003 -0.00029 -0.00004 -0.00008 -0.00015 0.00000 -0.00007 0.00010 0.00020 -0.00015 -0.00004 -0.00090 -0.00081 -0.00083 -0.00108 -0.00100 -0.00102 -0.00108 -0.00100 -0.00101 0.00008 0.00017 -0.00002 0.00007 0.00001 -0.00008 0.00008 -0.00002 3.42916 3.41549 3.39600 3.39699 3.39381 3.57982 3.60564 3.60729 2.85319 2.68182 2.68556 2.07634 2.08034 2.67194 2.66738 2.88091 2.08073 2.08024 2.67492 2.67305 2.07744 2.07922 1.75121 2.13722 2.10815 2.03780 1.97304 1.88146 1.80163 1.95384 1.93910 1.90764 2.08504 2.06606 2.13200 2.07146 2.07833 2.13339 1.87055 1.88686 1.90737 1.93727 1.94483 1.91536 2.10423 2.09255 2.08640 2.10514 2.09101 2.08703 2.09669 2.09711 2.08938 1.89873 1.84696 1.83839 1.96439 1.97222 1.93396 1.40709 -0.76193 -2.77948 2.77458 0.68519 -1.39877 -1.81988 0.30904 2.44725 1.32761 -2.82666 -0.68845 -0.03679 3.11889 3.09913 -0.02837 0.01668 -3.12143 -3.11934 0.02573 0.02388 -3.11551 -3.13166 0.01214 -0.00040 3.13824 3.13770 -0.00685 3.11779 -1.12431 1.08266 -1.10859 0.93249 3.13946 1.03185 3.07293 -1.00328 -0.01127 3.12805 3.13326 -0.01061 0.00796 -3.13135 -3.13582 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.020641 0.005458 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.834885e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 12 12 12 13 14 16 16 10 11 13 14 15 16 9 12 9 10 11 17 18 14 13 16 19 20 15 15 21 22 1.8146 1.8074 1.7971 1.7976 1.7959 1.8943 1.908 1.9089 1.5099 1.4192 1.4211 1.0988 1.1009 1.4139 1.4115 1.5245 1.1011 1.1008 1.4155 1.4145 1.0993 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 7 7 7 8 8 17 1 1 8 2 2 8 7 7 7 16 16 19 3 3 11 4 4 10 5 5 13 6 6 6 12 12 21 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 10 11 11 8 17 18 17 18 18 8 14 14 8 13 13 16 19 20 19 20 20 11 15 15 10 15 15 13 14 14 12 21 22 21 22 22 100.3158 122.4473 120.7906 116.7613 113.0522 107.7993 103.2246 111.9422 111.104 109.2995 119.4643 118.3783 122.1526 118.689 119.0801 122.2306 107.1783 108.1161 109.2791 110.9972 111.4201 109.7478 120.5642 119.8926 119.543 120.6138 119.8087 119.5774 120.129 120.1569 119.714 108.7884 105.818 105.3373 112.5541 112.9964 110.8087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 8 8 2 2 8 8 7 7 7 19 19 19 20 20 20 3 3 11 11 4 4 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 9 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 8 17 18 16 19 20 7 17 18 7 17 18 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 6 21 22 6 21 22 6 21 22 5 14 5 14 5 13 5 80.5334 -43.7397 -159.3359 159.5008 39.7815 -79.6288 -104.263 17.7147 140.2226 76.0789 -161.9433 -39.4354 -2.114 178.6978 177.5571 -1.6311 0.968 -178.8465 -178.7089 1.4767 1.3727 -178.4972 -179.4307 0.6994 -0.0287 179.7959 179.785 -0.3903 178.688 -64.3718 62.0796 -63.4555 53.4848 179.9361 59.1827 176.123 -57.4256 -0.6502 179.214 179.5239 -0.6119 0.4556 -179.4086 -179.6735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8792999999999 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.432703 0.000000 6.200903 3.044200 0.000000 3.045118 6.201344 5.371911 0.000000 5.349336 5.347613 3.106315 3.108792 0.000000 5.110462 7.848434 9.199054 7.042280 8.890097 0.000000 3.920133 3.752397 5.919137 6.027996 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8792999999999 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576264 0.000000 6.424930 3.203960 0.000000 3.192454 6.417541 5.560136 0.000000 5.554303 5.557854 3.212654 3.210386 0.000000 5.528906 7.875630 9.489188 7.622562 9.373104 0.000000 4.268463 3.579791 6.029721 6.438453 7.114955 4.512539 0.000000 2.800045 2.784297 4.131200 4.131501 4.663464 6.238573 2.859419 0.000000 3.137183 3.075333 5.333350 5.357661 6.173003 5.680927 1.908018 1.509853 0.000000 1.814615 4.087608 4.611147 2.796316 4.102542 6.205238 3.829271 1.419159 2.567667 0.000000 4.101761 1.807368 2.793166 4.610266 4.100432 7.236932 3.528235 1.421145 2.548746 2.418661 0.000000 3.660319 5.178746 7.033285 5.976335 7.335185 2.787974 1.908874 3.559555 2.930658 3.858140 4.567076 0.000000 4.628078 2.781885 1.797097 4.103385 2.789465 8.051767 4.778827 2.480277 3.858583 2.814094 1.411530 5.558905 0.000000 2.780478 4.619969 4.103448 1.797608 2.789038 7.126350 5.008074 2.479719 3.872566 1.413948 2.812669 4.985358 2.447342 0.000000 4.103363 4.102364 2.787248 2.785738 1.795939 7.997782 5.400505 2.867581 4.377224 2.444300 2.442629 5.733418 1.415505 1.414528 0.000000 5.083933 6.242813 8.236134 7.365441 8.677741 1.894311 2.772531 5.013260 4.249888 5.373029 5.896046 1.524515 6.895254 6.447786 7.135595 0.000000 2.597036 4.136977 6.233876 5.330565 6.676083 5.437917 2.475780 2.174103 1.098753 2.709216 3.450569 2.910048 4.641302 4.115241 4.906154 4.225964 0.000000 4.064245 2.697078 5.366168 6.159407 6.649057 6.560745 2.411119 2.165301 1.100870 3.390572 2.746805 3.834083 4.126848 4.587490 4.881272 4.990221 1.794080 0.000000 3.056846 5.614737 7.478429 5.787950 7.539752 3.003642 2.482599 3.627252 2.884937 3.723413 4.860103 1.101087 5.870089 4.958593 5.908837 2.177042 2.452876 3.811102 0.000000 3.449929 5.197574 6.558651 5.251044 6.569080 2.969497 2.498643 3.419822 3.276315 3.466153 4.325816 1.100826 5.082567 4.363882 5.094503 2.182144 3.379549 4.282890 1.800917 0.000000 5.564786 6.570734 8.874468 8.129680 9.490849 2.435628 3.009133 5.488318 4.460624 5.966903 6.411561 2.195077 7.539712 7.160882 7.868595 1.099347 4.330542 5.036268 2.514839 3.109841 0.000000 5.816441 6.189563 8.100341 7.784103 8.748832 2.429317 2.993827 5.351692 4.714670 5.822954 6.005572 2.201216 6.938395 6.778112 7.283268 1.100270 4.917044 5.384909 3.111628 2.551654 1.810680 0.000000 0.3190301 0.1529256 0.1186146 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= 205 205 205 206 207 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 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= 9316 NPrTT= 42542 LenC2= 7293 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3503.66834298987 -3503.69240267304 -0.024059683170 -3503.77702142701 -0.084618753973 -3503.83673289830 -0.059711471286 -3503.86068595935 -0.023953061051 -3503.86319957794 -0.002513618590 -3503.86353661744 -0.000337039504 -3503.86354759314 -0.000010975698 -3503.86354911259 -0.000001519449 -3503.86380179907 -0.000252686476 -3503.86380199538 -0.000000196309 -3503.86380156926 0.000000426118 -3503.86380215398 -0.000000584721 -3503.86380215905 -0.000000005066 -3503.86380215919 -0.000000000145 -3503.86380215922 -0.000000000027 -3503.86380215920 0.000000000021 -3503.86380216 17 3.494822658016e+03 -1.236160511985e+04 3.336211897986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956333. IVT= 177282 IEndB= 177282 NGot= 939524096 MDV= 598572144 LenX= 598572144 LenY= 598519719 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82264807e-02 3.28953809e-01 -6.19253240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.028680291 -0.032930379 -0.025119695 0.014347190 0.047299861 -0.007785245 -0.032447341 0.033635365 0.021359068 -0.012159423 -0.049787406 0.005626680 -0.040769852 -0.014926892 0.026032045 0.014852999 -0.030939049 0.008641968 0.016227370 0.034211709 0.008224549 -0.009739904 -0.002253112 -0.004150804 -0.006885635 0.004072754 -0.030495966 -0.018496592 0.025557561 0.013670831 -0.005158210 -0.034252777 0.002048512 -0.005623880 -0.020573945 -0.000851566 0.020138370 -0.021408459 -0.012858943 0.006721032 0.031000997 -0.002489351 0.027341373 0.009755233 -0.017136967 0.003468430 0.023807643 0.001642073 -0.000734333 -0.000674537 0.006623586 -0.000356775 -0.005137698 0.007870654 0.002571516 0.004032297 0.002251991 0.005290678 0.002119377 0.000557987 -0.005572174 -0.001407720 0.000869322 -0.001695129 -0.001200823 -0.004530729 0.049787406 0.018918615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3503.89810501924 -3503.89824130289 -0.000136283649 -3503.89824130336 -0.000000000473 -3503.89824181442 -0.000000511057 -3503.89844818266 -0.000206368240 -3503.89844854446 -0.000000361799 -3503.89844843700 0.000000107465 -3503.89844857399 -0.000000136994 -3503.89844857778 -0.000000003794 -3503.89844857829 -0.000000000507 -3503.89844857825 0.000000000040 -3503.89844857831 -0.000000000058 -3503.89844858 12 3.493365145433e+03 -1.222073104295e+04 3.266617985040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956333. IVT= 177282 IEndB= 177282 NGot= 939524096 MDV= 598572144 LenX= 598572144 LenY= 598519719 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.743370 -100.741026 -100.740210 -100.739721 -100.739556 -100.694577 -88.101260 -10.019570 -10.017877 -10.017293 -10.016547 -10.014411 -9.982744 -9.970987 -9.962400 -9.948039 -9.222305 -9.219832 -9.219044 -9.218621 -9.218380 -9.173154 -7.701587 -7.048471 -7.046452 -7.045647 -7.044984 -7.044864 -7.034241 -7.033606 -7.031717 -7.030914 -7.030703 -7.030589 -7.030256 -7.029940 -7.029793 -7.029278 -6.999020 -6.985339 -6.985000 -5.725356 -5.720492 -5.710046 -0.890197 -0.847808 -0.838934 -0.806761 -0.798150 -0.786804 -0.776848 -0.751087 -0.713778 -0.688912 -0.671959 -0.614135 -0.581252 -0.574514 -0.551721 -0.514050 -0.487128 -0.450157 -0.445583 -0.433089 -0.431708 -0.427456 -0.419734 -0.405556 -0.395268 -0.388794 -0.377740 -0.366013 -0.360630 -0.356356 -0.334965 -0.320797 -0.319523 -0.317649 -0.311593 -0.307312 -0.302149 -0.293551 -0.286017 -0.275244 -0.260887 -0.259123 -0.249487 -0.246276 -0.212715 -0.107978 -0.099008 -0.090024 -0.055342 -0.048165 -0.038236 -0.016193 -0.007103 0.010588 0.016971 0.051945 0.081175 0.083540 0.120040 0.126629 0.141904 0.149240 0.174033 0.181322 0.182442 0.195648 0.204374 0.210408 0.225550 0.249538 0.256526 0.263461 0.270298 0.286476 0.288694 0.296735 0.309315 0.317344 0.328728 0.333755 0.336489 0.341611 0.354765 0.365128 0.375006 0.387733 0.399807 0.417312 0.437243 0.445111 0.464172 0.470183 0.486967 0.494022 0.495851 0.526969 0.544093 0.570666 0.582393 0.596773 0.597527 0.612183 0.625242 0.644601 0.646048 0.649085 0.670145 0.681726 0.690739 0.693340 0.700086 0.714608 0.720209 0.731879 0.754672 0.768779 0.788410 0.805116 0.819519 0.823482 0.861518 0.878903 0.900833 0.922397 0.944175 0.965605 0.990127 1.005412 1.009685 1.032173 1.070455 1.085455 1.103903 1.122990 1.126755 1.167283 1.210587 1.244458 1.253179 1.292199 5.132633 5.146041 5.239055 5.804732 5.811674 5.835714 5.838564 5.842554 5.856378 5.862376 5.871672 5.877566 5.878401 5.884987 5.893241 5.895458 5.897256 5.904145 5.916926 5.947007 5.987304 7.376397 8.618991 8.652383 8.780992 8.851779 8.920993 8.943500 22.192144 22.461564 22.498803 22.506344 22.581238 22.589585 22.621502 22.628954 22.752988 191.614422 217.497431 217.523351 217.685025 217.764812 217.844276 217.858668 137.016791 137.016824 137.016813 137.016795 137.016819 137.017151 121.096332 15.955513 15.955284 15.955287 15.955433 15.955188 15.955024 15.958201 15.956346 15.957186 21.398286 21.398410 21.398377 21.398331 21.398379 21.398414 18.393627 20.478788 20.478276 20.478277 20.478273 20.478684 20.497797 20.497973 20.498089 20.498065 20.498813 20.497841 20.498079 20.498742 20.498225 20.498765 20.479727 20.497496 20.497969 17.453300 17.460996 17.474549 1.853480 2.384766 2.346533 2.907667 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0.01298 0.00527 -0.00725 -0.00186 -0.00421 -0.00115 0.00011 0.00312 -0.00045 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97512 1.00934 1.09485 0.92871 1.79662 1.79247 1.79804 0.22763 0.22788 0.22779 0.84692 0.79518 0.86210 0.82171 0.74019 0.87073 0.74385 1.22399 0.97514 1.00929 1.09721 0.92378 1.80221 1.78223 1.80263 0.22702 0.22882 0.22736 0.92036 0.66344 0.92147 0.90459 0.56109 0.94743 0.74386 1.22398 0.97513 1.00942 1.09897 0.91584 1.79584 1.79265 1.79850 0.22768 0.22783 0.22772 0.83774 0.79834 0.86856 0.79693 0.72721 0.87134 0.74386 1.22398 0.97515 1.00938 1.09904 0.91631 1.80220 1.78181 1.80298 0.22707 0.22889 0.22728 0.92001 0.65794 0.92669 0.90321 0.54765 0.94491 0.74386 1.22398 0.97514 1.00944 1.09953 0.91515 1.78702 1.80266 1.79728 0.22854 0.22682 0.22783 0.72348 0.92833 0.85300 0.64844 0.89173 0.84890 0.74383 1.22403 0.97402 1.01237 1.08272 0.92894 1.80014 1.78532 1.80180 0.22806 0.22908 0.22792 0.88396 0.69728 0.90549 0.94340 0.62947 0.96206 0.74108 1.22730 0.97836 1.00814 1.07845 0.87154 1.79748 1.79320 1.80332 0.21164 0.21217 0.21046 0.67958 0.62684 0.75844 0.61735 0.48920 0.71013 1.17437 0.81394 0.75682 0.29144 0.87499 0.88148 0.83151 -0.09050 -0.45829 0.08965 1.17429 0.81416 0.70722 0.87399 0.82009 0.97090 0.86831 0.11446 0.35070 0.18752 1.17442 0.81387 0.73383 0.74721 0.85381 0.85445 0.84105 0.09982 0.04948 0.18874 1.17442 0.81386 0.73522 0.73730 0.89691 0.78220 0.87299 0.09366 0.00311 0.19834 1.17435 0.81423 0.72220 0.74553 0.86982 0.81576 0.95148 0.08685 0.15273 0.22845 1.17439 0.81394 0.73484 0.66696 0.86242 0.85108 0.85080 0.02569 -0.05651 0.15754 1.17439 0.81394 0.73491 0.66293 0.89560 0.79141 0.87689 0.01968 -0.03947 0.14958 1.17439 0.81394 0.73287 0.69978 0.80859 0.90891 0.84393 0.04059 -0.08147 0.15623 1.17446 0.81413 0.73186 0.77773 0.88443 0.73903 0.96066 0.11869 0.12109 0.22289 0.50625 0.19897 0.50438 0.18888 0.50785 0.22161 0.50885 0.20979 0.50851 0.21590 0.50895 0.21660 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 Cl Cl Cl Cl Cl S C C C C C C C C C H H H H H H 0.016885 0.038084 0.062457 0.061656 0.068887 -0.059922 0.185334 0.834597 -0.881637 -0.356683 -0.308009 -0.561404 -0.081140 -0.079856 -0.097740 -0.544976 0.294787 0.306742 0.270537 0.281365 0.275585 0.274453 0.00000 -3.12149911e-02 3.87920286e-01 -6.43627699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0793 0.9860 -1.6359 1.9117 -149.9195 -148.5122 -139.2568 6.3346 -3.7961 0.4600 -4.0233 -2.6161 6.6394 6.3346 -3.7961 0.4600 -131.8941 100.9136 8.7940 -51.1846 74.5264 -8.9828 -25.1719 36.7604 0.8902 12.5044 -7283.6686 -3013.4671 -894.4607 603.1120 64.8329 352.5376 -38.3041 165.8974 -42.2510 -1784.8163 -1311.8763 -659.7003 57.7310 31.8568 115.4937 0 -3503.8984486 5.982E-9 1.073E-5 -2.9912392,-1.9449804,4.9362195,4.7096036,-2.8223426,0.3419738 C01 [X(C9H6Cl6S1)] -0.031215 0.3879203 -0.6436277 @ 0.000015248 -0.000012076 -0.000013163 0.000010965 0.000013553 -0.000001530 0.000007842 -0.000009193 -0.000007529 -0.000005676 0.000010348 0.000000376 0.000016964 -0.000001853 -0.000015630 -0.000004772 0.000012074 0.000002253 0.000006112 0.000003126 0.000011154 0.000017082 0.000020441 -0.000010952 -0.000008687 -0.000007565 0.000006634 -0.000014646 0.000015496 0.000013327 -0.000015511 -0.000029726 -0.000004243 -0.000002852 0.000009787 -0.000006101 -0.000003543 0.000026350 0.000001490 -0.000001478 -0.000013203 -0.000007023 -0.000023190 -0.000018975 0.000005341 0.000003736 -0.000018553 0.000010320 0.000004313 0.000000231 -0.000000992 0.000004952 0.000000334 -0.000000253 -0.000005780 -0.000000308 0.000003677 -0.000000740 -0.000005652 0.000004946 0.000003860 -0.000001295 0.000006456 -0.000004199 0.000006657 0.000001445 352.8792999999999 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000234913 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6Cl6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.8792999999999 0 1 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3156.inp" -scrdir="/scratch/" chk=000234913-Freq.chk nprocshared=4 mem=3GB #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 000234913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000150 0.000054 0.117795 0.036562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.822715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.8495506479 228 492 228 89 89 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 0 352.8792999999999 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576263 0.000000 6.424929 3.203960 0.000000 3.192453 6.417541 5.560136 0.000000 5.554302 5.557854 3.212654 3.210386 0.000000 5.528906 7.875630 9.489187 7.622562 9.373103 0.000000 4.268462 3.579791 6.029720 6.438452 7.114954 4.512539 0.000000 2.800044 2.784298 4.131201 4.131501 4.663464 6.238572 2.859418 0.000000 3.137182 3.075333 5.333350 5.357660 6.173002 5.680927 1.908018 1.509853 0.000000 1.814615 4.087608 4.611147 2.796316 4.102541 6.205238 3.829270 1.419159 2.567666 0.000000 4.101761 1.807368 2.793165 4.610266 4.100431 7.236932 3.528235 1.421146 2.548746 2.418661 0.000000 3.660319 5.178746 7.033285 5.976334 7.335184 2.787974 1.908874 3.559555 2.930659 3.858139 4.567076 0.000000 4.628077 2.781886 1.797097 4.103384 2.789464 8.051767 4.778828 2.480277 3.858583 2.814094 1.411531 5.558905 0.000000 2.780477 4.619969 4.103448 1.797608 2.789038 7.126350 5.008073 2.479719 3.872566 1.413947 2.812669 4.985358 2.447342 0.000000 4.103362 4.102364 2.787248 2.785738 1.795938 7.997782 5.400504 2.867581 4.377223 2.444300 2.442628 5.733418 1.415505 1.414528 0.000000 5.083933 6.242813 8.236134 7.365440 8.677740 1.894310 2.772531 5.013260 4.249888 5.373029 5.896046 1.524515 6.895254 6.447786 7.135594 0.000000 2.597036 4.136977 6.233877 5.330565 6.676083 5.437917 2.475780 2.174103 1.098752 2.709217 3.450570 2.910048 4.641303 4.115241 4.906154 4.225964 0.000000 4.064244 2.697079 5.366169 6.159407 6.649057 6.560745 2.411119 2.165301 1.100870 3.390572 2.746805 3.834082 4.126848 4.587490 4.881273 4.990221 1.794080 0.000000 3.056846 5.614736 7.478429 5.787949 7.539751 3.003642 2.482598 3.627251 2.884936 3.723413 4.860103 1.101087 5.870088 4.958592 5.908836 2.177042 2.452875 3.811102 0.000000 3.449929 5.197574 6.558651 5.251043 6.569080 2.969497 2.498643 3.419822 3.276316 3.466153 4.325817 1.100825 5.082568 4.363882 5.094503 2.182143 3.379550 4.282890 1.800917 0.000000 5.564786 6.570734 8.874469 8.129680 9.490849 2.435628 3.009133 5.488318 4.460624 5.966903 6.411562 2.195078 7.539713 7.160883 7.868595 1.099348 4.330542 5.036268 2.514839 3.109841 0.000000 5.816441 6.189563 8.100341 7.784103 8.748832 2.429316 2.993828 5.351692 4.714670 5.822954 6.005572 2.201216 6.938395 6.778112 7.283268 1.100270 4.917044 5.384909 3.111628 2.551654 1.810681 0.000000 C9H6Cl6S 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 0 352.8792999999999 AuxInfo=1/0/N:16,12,9,8,10,11,14,13,15,6,1,2,4,3,5,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClClClClClSC3CC3C3CC3C3C3CHHHHHH/rB:;;;;;;;s7s8;s1s8;s2s8;s7;s3s11;s4s10;s5s13s14;s6s12;s9;s9;s12;s12;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3190301 0.1529256 0.1186146 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= 9316 NPrTT= 42542 LenC2= 7293 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3503.72116726168 -3503.73077866940 -0.009611407721 -3503.78310562610 -0.052326956693 -3503.78133858437 0.001767041729 -3503.89046636065 -0.109127776283 -3503.89686585373 -0.006399493080 -3503.89800446322 -0.001138609487 -3503.89814270680 -0.000138243582 -3503.89814971136 -0.000007004563 -3503.89845753121 -0.000307819843 -3503.89845770245 -0.000000171249 -3503.89845745953 0.000000242926 -3503.89845790345 -0.000000443917 -3503.89845791582 -0.000000012376 -3503.89845791613 -0.000000000309 -3503.89845791624 -0.000000000114 -3503.89845791624 0.000000000005 -3503.89845791618 0.000000000056 -3503.89845792 18 3.493365340678e+03 -1.222073169974e+04 3.266618350494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956697. IVT= 177646 IEndB= 177646 NGot= 402653184 MDV= 61700868 LenX= 61700868 LenY= 61648443 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= 26106 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346786086. 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= 26106 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= 1.79D-14 1.45D-09 XBig12= 4.30D+02 8.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.79D-14 1.45D-09 XBig12= 6.77D+01 1.35D+00. 66 vectors produced by pass 2 Test12= 1.79D-14 1.45D-09 XBig12= 1.01D+00 1.62D-01. 66 vectors produced by pass 3 Test12= 1.79D-14 1.45D-09 XBig12= 2.45D-03 5.27D-03. 62 vectors produced by pass 4 Test12= 1.79D-14 1.45D-09 XBig12= 9.94D-07 1.05D-04. 21 vectors produced by pass 5 Test12= 1.79D-14 1.45D-09 XBig12= 2.05D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.45D-09 XBig12= 2.27D-14 1.56D-08. 1 vectors produced by pass 7 Test12= 1.79D-14 1.45D-09 XBig12= 1.28D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 351 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.443 7.620 207.237 21.468 -2.608 106.453 358.698 22.040 424.942 60.804 -3.729 184.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.200S 2017-12-18T03:56:21.000+01:00 -100.74337 -100.74101 -100.74021 -100.73972 -100.73956 -100.69457 -88.10126 -10.01957 -10.01788 -10.01729 -10.01655 -10.01441 -9.98274 -9.97099 -9.96240 -9.94804 -9.22230 -9.21982 -9.21904 -9.21862 -9.21838 -9.17315 -7.70159 -7.04847 -7.04644 -7.04564 -7.04498 -7.04486 -7.03424 -7.03360 -7.03171 -7.03091 -7.03069 -7.03059 -7.03026 -7.02994 -7.02979 -7.02928 -6.99902 -6.98533 -6.98499 -5.72536 -5.72049 -5.71005 -0.89020 -0.84781 -0.83893 -0.80676 -0.79815 -0.78680 -0.77685 -0.75109 -0.71378 -0.68891 -0.67196 -0.61413 -0.58125 -0.57451 -0.55172 -0.51405 -0.48713 -0.45016 -0.44558 -0.43309 -0.43171 -0.42745 -0.41973 -0.40556 -0.39527 -0.38879 -0.37774 -0.36601 -0.36063 -0.35636 -0.33496 -0.32079 -0.31952 -0.31765 -0.31159 -0.30731 -0.30214 -0.29355 -0.28602 -0.27524 -0.26088 -0.25912 -0.24949 -0.24628 -0.21272 -0.10798 -0.09901 -0.09002 -0.05534 -0.04816 -0.03823 -0.01619 -0.00710 0.01059 0.01697 0.05195 0.08118 0.08353 0.12004 0.12663 0.14190 0.14924 0.17405 0.18133 0.18245 0.19565 0.20438 0.21041 0.22557 0.24954 0.25653 0.26348 0.27032 0.28649 0.28872 0.29676 0.30933 0.31734 0.32873 0.33376 0.33649 0.34161 0.35476 0.36514 0.37501 0.38774 0.39985 0.41733 0.43724 0.44512 0.46417 0.47019 0.48697 0.49403 0.49587 0.52700 0.54410 0.57068 0.58241 0.59677 0.59754 0.61218 0.62526 0.64462 0.64604 0.64909 0.67013 0.68172 0.69073 0.69335 0.70009 0.71459 0.72021 0.73188 0.75466 0.76881 0.78842 0.80512 0.81951 0.82348 0.86154 0.87890 0.90085 0.92241 0.94419 0.96562 0.99012 1.00542 1.00969 1.03218 1.07046 1.08547 1.10391 1.12299 1.12678 1.16730 1.21059 1.24445 1.25318 1.29220 5.13262 5.14602 5.23904 5.80474 5.81167 5.83571 5.83858 5.84255 5.85637 5.86240 5.87165 5.87757 5.87839 5.88498 5.89324 5.89548 5.89725 5.90414 5.91692 5.94701 5.98732 7.37639 8.61900 8.65239 8.78100 8.85179 8.92100 8.94351 22.19215 22.46157 22.49881 22.50635 22.58124 22.58960 22.62150 22.62896 22.75299 191.61442 217.49744 217.52336 217.68503 217.76482 217.84428 217.85867 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 Cl Cl Cl Cl Cl S C C C C C C C C C H H H H H H 0.016905 0.037942 0.062460 0.061617 0.068868 -0.059950 0.185293 0.834575 -0.881538 -0.356778 -0.307811 -0.561437 -0.081158 -0.079880 -0.097591 -0.544947 0.294781 0.306712 0.270537 0.281368 0.275580 0.274453 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 15 16 Cl Cl Cl Cl Cl Cl S C C C C C C C C C 0.016905 0.037942 0.062460 0.061617 0.068868 -0.059950 0.185293 0.834575 -0.280045 -0.356778 -0.307811 -0.009531 -0.081158 -0.079880 -0.097591 0.005086 0.00000 -5.27912732e-02 -3.68342387e-01 6.53598288e-01 2.22443330e+02 7.62039737e+00 2.07236833e+02 2.14680520e+01 -2.60809315e+00 1.06453183e+02 -20.4202 -6.7416 -3.8562 -0.0017 0.0007 0.0019 6.8871 9.1853 31.0743 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 -18.7323 8.8612 31.0580 50.9828 65.2577 75.7690 82.0363 116.6410 127.3271 178.3052 205.1706 208.6204 215.4024 219.1774 260.6929 265.6313 307.5009 318.8613 328.5479 339.8418 352.7709 372.0305 461.4119 577.8164 584.9158 594.8765 622.3482 641.9699 672.6632 701.6319 708.0984 775.6546 782.8097 811.6473 887.7044 911.3314 959.7819 1063.7309 1064.5751 1102.1458 1158.3730 1216.8669 1230.6827 1239.9047 1263.9118 1296.4371 1327.5947 1340.2365 1354.1511 1437.7636 1456.6900 1460.9604 1520.8713 1545.8438 3044.7183 3056.1573 3064.4401 3119.7558 3132.0688 3153.3866 1.9237 20.2047 19.3827 17.0569 24.0643 10.2113 19.5523 9.7116 5.8058 9.8399 29.3554 28.9097 23.0858 29.5150 6.9769 11.3135 26.0765 19.5181 12.3696 5.0166 9.0408 4.5255 8.9371 4.7769 10.5307 12.0329 12.9057 8.9925 7.9624 5.1792 9.7133 6.3242 1.1912 12.4955 1.8161 9.3276 1.3298 8.2038 4.5332 1.0440 1.1878 7.0954 1.2239 1.1878 1.1931 1.2115 7.5140 7.2764 10.2809 1.0938 1.0943 1.0957 9.8355 11.7257 1.0570 1.0588 1.0561 1.1093 1.1058 1.1120 0.0004 0.0009 0.0110 0.0261 0.0604 0.0345 0.0775 0.0778 0.0555 0.1843 0.7281 0.7413 0.6311 0.8354 0.2794 0.4703 1.4528 1.1692 0.7867 0.3414 0.6629 0.3690 1.1210 0.9397 2.1227 2.5088 2.9451 2.1835 2.1227 1.5022 2.8695 2.2418 0.4301 4.8500 0.8432 4.5643 0.7218 5.4693 3.0270 0.7472 0.9391 6.1903 1.0922 1.0759 1.1229 1.1997 7.8028 7.7007 11.1075 1.3322 1.3681 1.3779 13.4040 16.5090 5.7734 5.8267 5.8434 6.3613 6.3914 6.5150 0.3110 0.0414 0.1333 0.1146 0.2427 0.9229 0.5064 2.3142 3.3341 1.5996 0.1033 0.1189 0.2111 0.0978 4.0624 6.5010 0.1655 0.1450 0.0132 0.4272 0.4386 0.4538 20.2375 1.5286 11.4321 0.4898 50.6041 50.8450 12.8500 3.7453 23.3959 0.4080 7.2298 2.0333 28.8556 3.8984 0.7477 21.4560 18.4535 0.9195 18.0096 56.2863 12.8413 1.0841 1.7183 12.2630 143.0680 11.7994 63.1354 21.3553 8.9219 8.0556 0.3440 9.4373 3.3659 6.5552 14.4103 2.1487 1.1847 13.1415 17 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