Gaussian 09 GINC-KIMIK2026 CBGUSER 000027288 EM64L-G09RevD.01 30-Apr-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 203.62439999999992 0 1 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22259.inp" -scrdir="/scratch/" chk=000027288.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 000027288 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 35 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 8 7 26 5 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 1.7208 1.8154 1.7894 1.4209 0.9723 1.5286 1.5257 1.0975 1.0974 1.5222 1.0972 1.0973 1.0953 1.0952 1.0947 1.0946 1.3912 1.3912 1.3948 1.0871 1.3948 1.087 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 6 7 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 3 3 3 5 5 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 26 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 101.439 107.0512 110.9363 109.12 109.1477 110.1655 110.0049 107.3877 111.6837 110.2876 110.2255 109.2226 109.3984 105.8491 110.52 108.924 108.9253 110.1824 110.1626 108.072 108.8569 108.5125 108.571 110.9045 110.9218 109.0108 119.7459 119.7353 120.5187 119.7458 121.2233 119.0309 119.7355 121.2354 119.0291 119.9991 119.1997 120.8012 120.0086 119.2021 120.7892 120.0022 120.0056 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 8 6 6 26 26 26 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 9 10 5 20 21 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 -179.9948 -58.8131 58.8472 89.9968 -90.0096 179.9974 59.2015 -59.1506 -178.5279 -56.8778 59.6414 59.9192 -178.4307 -61.9115 -57.1571 64.493 -178.9878 -179.868 59.6999 -59.4471 -58.9302 -179.3623 61.4907 59.2662 -61.1659 179.6871 -179.3544 -60.0394 61.2481 58.3823 177.6974 -61.0151 -57.0481 62.2669 -176.4456 -179.9947 -0.0294 0.0117 179.977 -179.9947 0.0291 -0.0011 -179.9773 -0.0059 179.9885 -179.972 0.0224 -0.0153 -179.996 179.9614 -0.0193 -179.9777 -0.0105 0.028 179.9952 179.9883 0.0211 -0.0313 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5362 LenP2D= 17163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00138 0.00157 0.00290 0.00419 0.01387 0.01790 0.01976 0.02055 0.02102 0.02160 0.02175 0.02188 0.02213 0.02301 0.03615 0.03666 0.04516 0.04716 0.04783 0.04991 0.05531 0.06111 0.07551 0.08334 0.09097 0.11425 0.11810 0.11910 0.13197 0.13510 0.13950 0.15672 0.15967 0.16007 0.16131 0.16810 0.17551 0.19527 0.21198 0.21712 0.21868 0.22547 0.23061 0.23660 0.24817 0.25013 0.27220 0.28406 0.29457 0.30730 0.31907 0.33329 0.33828 0.33948 0.34004 0.34157 0.34290 0.34301 0.34403 0.35081 0.35168 0.35215 0.35275 0.42308 0.42801 0.43181 0.45466 0.45857 0.46974 0.49941 0.52680 RFO step: Lambda=-3.81169256D-08. 1 2 3 0.00208044 0.00000245 0.00000000 0.00000190 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 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.44831 3.61156 3.48459 2.78315 1.87118 2.92421 2.90418 2.09467 2.09494 2.89462 2.09174 2.09209 2.08438 2.08521 2.10183 2.10183 2.67436 2.67598 2.67332 2.06800 2.67059 2.06935 2.66058 2.06689 2.66291 2.06697 1.74459 1.91214 1.94572 1.91827 1.91550 1.90866 1.90885 1.86505 1.95813 1.92408 1.92475 1.89375 1.89257 1.86791 1.90348 1.87594 1.88161 1.94929 1.94445 1.90656 1.86189 1.93521 1.93519 1.92045 1.92063 1.89071 2.08430 2.10797 2.09012 2.10147 2.08916 2.09255 2.10183 2.09424 2.08699 2.07201 2.10615 2.10500 2.07195 2.10678 2.10436 2.07780 2.07655 2.12883 3.10156 -1.06546 0.98786 1.98397 -1.20057 -3.13601 1.05620 -1.04483 -3.14119 -1.02852 1.03035 1.02273 3.13540 -1.08892 -1.02356 1.08912 -3.13521 3.12786 1.05700 -1.08042 -1.03048 -3.10134 1.04442 1.00636 -1.06450 3.08127 -3.13632 -1.03584 1.04631 1.01681 3.11729 -1.08375 -1.00624 1.09425 -3.10679 3.10078 -0.04433 0.00169 3.13977 -3.11411 0.01045 -0.01561 3.10895 0.01099 -3.13924 -3.12708 0.00588 0.01636 -3.13993 -3.10826 0.01863 3.13462 -0.01021 0.00166 3.14001 3.13496 -0.00339 0.00805 -3.13030 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00011 0.00012 -0.00004 -0.00003 0.00000 -0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00011 0.00003 0.00017 -0.00004 -0.00001 0.00000 -0.00008 -0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00010 -0.00005 0.00008 0.00012 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00005 0.00057 0.00058 0.00047 -0.00162 -0.00140 -0.00006 -0.00007 -0.00008 0.00008 0.00009 0.00009 -0.00001 0.00000 0.00000 0.00008 0.00009 0.00008 0.00030 0.00039 0.00029 0.00036 0.00046 0.00035 0.00026 0.00036 0.00025 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00008 0.00024 0.00019 0.00002 -0.00003 -0.00019 -0.00023 0.00004 -0.00001 -0.00002 0.00010 0.00002 0.00014 -0.00008 -0.00001 -0.00004 0.00003 -0.00003 -0.00003 -0.00014 -0.00014 0.00007 0.00008 0.00000 0.00001 0.00013 0.00000 -0.00010 -0.00005 0.00006 0.00016 -0.00001 0.00003 0.00003 0.00008 0.00002 0.00002 0.00002 0.00008 0.00005 0.00008 0.00005 0.00004 0.00000 0.00004 -0.00001 0.00004 0.00004 0.00001 0.00006 0.00002 -0.00008 -0.00006 -0.00003 0.00006 -0.00013 0.00005 0.00005 0.00000 -0.00009 0.00000 -0.00012 -0.00010 0.00022 0.00011 0.00000 -0.00008 0.00007 0.00001 0.00007 -0.00007 0.00000 -0.00006 0.00003 0.00010 -0.00001 -0.00006 0.00018 -0.00013 -0.00004 0.00004 0.00002 -0.00005 0.00005 -0.00018 0.00013 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00163 -0.00167 -0.00176 -0.00140 -0.00102 0.00010 0.00001 0.00010 -0.00021 -0.00040 -0.00035 -0.00030 -0.00049 -0.00043 -0.00026 -0.00045 -0.00039 -0.00006 0.00003 0.00006 0.00003 0.00012 0.00015 0.00009 0.00018 0.00021 -0.00157 -0.00159 -0.00161 -0.00144 -0.00146 -0.00148 -0.00163 -0.00165 -0.00167 0.00020 0.00022 -0.00017 -0.00015 0.00012 0.00019 0.00050 0.00058 -0.00016 0.00010 -0.00018 0.00008 -0.00049 0.00000 -0.00056 -0.00007 -0.00008 0.00017 -0.00034 -0.00009 0.00040 0.00016 -0.00009 -0.00034 0.00002 0.00012 -0.00014 -0.00008 0.00005 0.00012 -0.00008 0.00004 0.00005 0.00007 0.00003 0.00003 0.00000 0.00005 0.00005 0.00008 0.00001 0.00007 0.00001 0.00004 -0.00002 0.00006 0.00003 0.00001 0.00009 0.00002 -0.00019 -0.00003 0.00015 0.00002 -0.00015 0.00005 -0.00004 -0.00004 -0.00011 0.00004 -0.00013 -0.00010 0.00024 0.00009 -0.00003 -0.00018 0.00001 0.00009 0.00019 -0.00009 0.00003 -0.00008 0.00004 0.00010 -0.00004 -0.00004 0.00021 -0.00011 -0.00008 0.00006 -0.00001 -0.00005 0.00007 -0.00018 0.00012 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00107 -0.00109 -0.00129 -0.00301 -0.00241 0.00003 -0.00006 0.00002 -0.00013 -0.00031 -0.00026 -0.00031 -0.00049 -0.00044 -0.00018 -0.00036 -0.00031 0.00023 0.00043 0.00035 0.00039 0.00058 0.00050 0.00034 0.00054 0.00046 -0.00163 -0.00165 -0.00167 -0.00153 -0.00155 -0.00157 -0.00171 -0.00173 -0.00175 0.00044 0.00041 -0.00015 -0.00018 -0.00007 -0.00004 0.00054 0.00057 -0.00018 0.00020 -0.00016 0.00022 -0.00057 -0.00001 -0.00060 -0.00003 -0.00010 0.00014 -0.00048 -0.00024 0.00048 0.00023 -0.00009 -0.00033 3.44833 3.61167 3.48445 2.78307 1.87123 2.92434 2.90410 2.09472 2.09500 2.89469 2.09177 2.09212 2.08438 2.08526 2.10188 2.10191 2.67438 2.67605 2.67333 2.06803 2.67057 2.06941 2.66061 2.06690 2.66300 2.06700 1.74440 1.91210 1.94587 1.91829 1.91536 1.90871 1.90882 1.86501 1.95801 1.92412 1.92462 1.89364 1.89281 1.86800 1.90345 1.87576 1.88162 1.94938 1.94464 1.90647 1.86192 1.93514 1.93523 1.92055 1.92058 1.89067 2.08451 2.10785 2.09004 2.10153 2.08915 2.09250 2.10190 2.09405 2.08711 2.07201 2.10613 2.10501 2.07194 2.10678 2.10439 2.07780 2.07658 2.12880 3.10049 -1.06655 0.98657 1.98096 -1.20299 -3.13598 1.05614 -1.04481 -3.14132 -1.02883 1.03008 1.02242 3.13492 -1.08936 -1.02374 1.08876 -3.13552 3.12809 1.05743 -1.08007 -1.03010 -3.10076 1.04493 1.00671 -1.06396 3.08173 -3.13796 -1.03749 1.04463 1.01527 3.11574 -1.08532 -1.00795 1.09252 -3.10854 3.10122 -0.04392 0.00154 3.13959 -3.11418 0.01041 -0.01507 3.10952 0.01081 -3.13904 -3.12724 0.00610 0.01579 -3.13994 -3.10886 0.01859 3.13452 -0.01007 0.00118 3.13977 3.13544 -0.00315 0.00796 -3.13063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.006603 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120480e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 8 7 26 5 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 24 13 25 1.8248 1.9112 1.844 1.4728 0.9902 1.5474 1.5368 1.1085 1.1086 1.5318 1.1069 1.1071 1.103 1.1034 1.1122 1.1122 1.4152 1.4161 1.4147 1.0943 1.4132 1.0951 1.4079 1.0938 1.4092 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 6 7 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 3 3 3 5 5 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 26 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 99.9579 109.5574 111.4817 109.9086 109.7502 109.3579 109.3692 106.8597 112.1923 110.2419 110.2801 108.5036 108.4364 107.0235 109.0615 107.4837 107.8081 111.6863 111.409 109.2378 106.6783 110.8796 110.8782 110.0337 110.0439 108.3296 119.4218 120.7776 119.755 120.4054 119.7002 119.894 120.4262 119.9909 119.5758 118.7173 120.6733 120.6075 118.7141 120.7097 120.5708 119.0492 118.9778 121.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 8 8 6 6 26 26 26 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 18 19 9 10 5 20 21 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 177.7063 -61.0462 56.6001 113.6732 -68.7879 -179.6802 60.5157 -59.8646 -179.977 -58.9296 59.0346 58.598 179.6454 -62.3904 -58.6457 62.4017 -179.6341 179.2131 60.5615 -61.9035 -59.0424 -177.6939 59.841 57.6604 -60.9912 176.5438 -179.698 -59.349 59.949 58.2588 178.6078 -62.0942 -57.6532 62.6958 -178.0062 177.6615 -2.5399 0.097 179.8956 -178.4251 0.5989 -0.8944 178.1297 0.6296 -179.8651 -179.1686 0.3367 0.9376 -179.9047 -178.0905 1.0672 179.6007 -0.5851 0.095 179.9092 179.6202 -0.1941 0.4613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 203.62439999999992 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292689 0.000000 11.436414 6.485569 0.000000 8.405811 2.750567 3.758827 0.000000 9.174102 4.137493 2.394652 1.528577 0.000000 6.886677 1.815445 4.910775 1.525743 2.516185 0.000000 10.663977 5.272951 1.420905 2.524529 1.522244 3.874438 0.000000 4.503300 1.789389 7.696389 4.177071 5.303302 2.790391 6.646526 0.000000 3.999860 2.758183 8.306400 4.942663 5.962237 3.562126 7.319938 1.391193 0.000000 3.999974 2.758054 8.310264 4.942684 5.960979 3.562140 7.330892 1.391213 2.415908 0.000000 2.703213 4.058371 9.420583 6.204805 7.105890 4.749269 8.526999 2.409663 1.394820 2.789752 0.000000 2.703276 4.058210 9.424080 6.204845 7.104901 4.749299 8.536465 2.409551 2.789542 1.394816 2.415910 0.000000 1.720818 4.571870 9.932598 6.748003 7.613142 5.243059 9.074991 2.782482 2.415931 2.416064 1.394870 1.394892 0.000000 8.800471 2.932256 4.053648 1.097465 2.154052 2.164902 2.758743 4.485310 5.464733 5.059616 6.723807 6.398911 7.124039 0.000000 8.797984 2.932783 4.046535 1.097361 2.154331 2.162787 2.737187 4.484144 5.057153 5.464190 6.396133 6.722586 7.121857 1.768734 0.000000 8.988827 4.438569 2.628546 2.168778 1.097247 2.740494 2.149656 5.386624 5.805812 6.152335 6.879996 7.174907 7.498048 3.068235 2.522540 0.000000 9.023243 4.449397 2.620808 2.167996 1.097252 2.761414 2.151909 5.409351 6.183744 5.824538 7.209843 6.904313 7.529778 2.504193 3.067931 1.750864 0.000000 6.647172 2.405249 5.042669 2.163478 2.759668 1.095281 4.166606 2.940384 3.283041 3.880924 4.401663 4.863975 5.080849 3.073024 2.508315 2.528537 3.108347 0.000000 6.647624 2.405241 5.046985 2.163199 2.757326 1.095243 4.180342 2.940707 3.881250 3.283383 4.864349 4.402134 5.081290 2.512550 3.071302 3.071298 2.548451 1.772979 0.000000 11.017110 5.407150 2.050606 2.784076 2.169023 4.203040 1.094665 6.883265 7.718135 7.451491 8.948600 8.719714 9.397359 2.566666 3.091158 3.067237 2.513524 4.734015 4.408972 0.000000 10.989556 5.407506 2.051305 2.793892 2.169205 4.194038 1.094618 6.870913 7.418154 7.719587 8.683398 8.942332 9.373938 3.140173 2.554520 2.502999 3.068576 4.370789 4.738050 1.782450 0.000000 4.847684 2.910195 8.106106 4.829055 5.840503 3.628864 7.105858 2.164479 1.087050 3.407428 2.144482 3.876481 3.394431 5.472493 4.722438 5.579676 6.240779 3.170704 4.208191 7.590413 7.052547 0.000000 4.847658 2.910159 8.113360 4.829296 5.838388 3.629059 7.126204 2.164552 3.407425 1.086966 3.876605 2.144391 3.394440 4.725683 5.473185 6.207966 5.589443 4.208055 3.171131 7.098586 7.608859 4.316792 0.000000 2.866520 4.904483 10.022162 6.932666 7.771391 5.524505 9.172333 3.390002 2.146313 3.876740 1.087065 3.406405 2.163391 7.545327 7.019409 7.422964 7.944426 5.017352 5.729442 9.678625 9.250255 2.452674 4.963633 0.000000 2.866387 4.904336 10.028118 6.932829 7.769862 5.524628 9.188143 3.389898 3.876481 2.146295 3.406275 1.087014 2.163244 7.022883 7.544569 7.905848 7.444143 5.729136 5.017917 9.298230 9.680819 4.963460 2.452617 4.313695 0.000000 12.360092 7.206222 0.972308 4.455760 3.232440 5.727681 1.942825 8.517390 9.142139 9.151948 10.296347 10.305141 10.831628 4.630859 4.616143 3.515548 3.510798 5.901686 5.912464 2.273910 2.274431 8.901141 8.919322 10.894334 10.909267 0.000000 1.7669544 0.1679929 0.1628098 -9.93597 -9.92093 -9.92090 -9.91959 -9.91957 -9.91884 -9.90168 -9.89266 -9.19328 -7.67649 -7.01859 -7.00521 -7.00454 -5.69994 -5.69456 -5.68474 -0.94464 -0.83806 -0.79125 -0.75101 -0.71344 -0.70099 -0.67009 -0.61942 -0.57335 -0.56220 -0.53446 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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 -100.71210 -88.07255 -18.75529 -9.96708 -9.93954 -9.93597 -9.92093 -9.92090 -9.91959 -9.91957 -9.91884 -9.90168 -9.89266 -9.19328 -7.67649 -7.01859 -7.00521 -7.00454 -5.69994 -5.69456 -5.68474 -0.94464 -0.83806 -0.79125 -0.75101 -0.71344 -0.70099 -0.67009 -0.61942 -0.57335 -0.56220 -0.53446 -0.52960 -0.46929 -0.46200 -0.44440 -0.43735 -0.42095 -0.40409 -0.39864 -0.39436 -0.38440 -0.36827 -0.35308 -0.33898 -0.32967 -0.32883 -0.31376 -0.30101 -0.29323 -0.27649 -0.27633 -0.27396 -0.24672 -0.22231 -0.21571 -0.19142 -0.05391 -0.05229 0.01701 0.03160 0.04411 0.05188 0.08319 0.08728 0.10319 0.11265 0.13084 0.13805 0.13919 0.14318 0.14792 0.15757 0.16191 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-0.22752 -0.05913 0.30834 -0.00188 0.00113 0.00744 0.00774 0.01128 0.03321 0.06482 0.36722 -0.21044 -0.39894 -0.00126 0.34422 0.09086 -0.01799 -0.00608 -0.00035 0.04391 -0.00130 0.00000 0.00298 -0.02981 -0.00350 -0.01740 -0.04007 -0.01124 -0.00004 0.01027 0.01314 -0.01834 0.03155 -0.00037 -0.00186 -0.03352 -0.00624 -0.00083 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97429 1.01002 1.08769 0.92259 1.78710 1.79822 1.80370 0.22810 0.22772 0.22684 0.72993 0.86562 0.94019 0.61065 0.86781 0.95147 0.74100 1.22742 0.97690 1.00849 1.06411 0.87618 1.78870 1.79589 1.81323 0.21211 0.21166 0.20852 0.58101 0.66415 0.89088 0.23722 0.53179 0.93650 1.13230 0.85952 0.94368 0.90132 0.98956 1.11053 1.36445 0.20285 0.39787 0.52976 1.17424 0.81427 0.72347 0.60210 0.84889 0.89401 0.93746 0.03827 0.13774 0.16432 1.17424 0.81422 0.72769 0.59262 0.85855 0.88643 0.93909 0.04044 0.12363 0.20141 1.17427 0.81415 0.71942 0.77113 0.85741 0.86109 0.95836 0.09094 0.13763 0.33273 1.17435 0.81423 0.74699 0.59093 0.85225 0.80045 0.96102 0.09809 0.08722 0.22535 1.17434 0.81400 0.74279 0.58875 0.86130 0.81476 0.94023 0.04061 0.18238 0.05317 1.17439 0.81402 0.75843 0.50188 0.88830 0.79002 0.94570 0.02111 0.17306 0.15556 1.17439 0.81402 0.75845 0.50183 0.88821 0.79034 0.94549 0.02032 0.17525 0.15417 1.17435 0.81407 0.75474 0.49188 0.89521 0.80693 0.93139 0.05544 0.18387 0.07745 1.17435 0.81407 0.75475 0.49187 0.89537 0.80649 0.93167 0.05617 0.18160 0.07898 1.17437 0.81399 0.75519 0.60646 0.80620 0.82604 0.96979 -0.00101 0.18441 0.02918 0.51595 0.27118 0.51601 0.27270 0.51549 0.27082 0.51539 0.26925 0.51481 0.21917 0.51484 0.21917 0.52426 0.28623 0.52420 0.28600 0.51641 0.21972 0.51644 0.21960 0.51554 0.22727 0.51557 0.22723 0.50022 0.15550 -2.1419 -0.6490 0.0627 2.2389 -84.1770 -102.1926 -85.0290 8.7466 -0.5116 0.2097 6.2892 -11.7264 5.4372 8.7466 -0.5116 0.2097 -241.9129 7.8815 -0.1252 -4.6064 -62.9592 3.3291 -3.5696 2.9243 -0.0234 -0.3769 -6107.9749 -608.0424 -331.9627 113.1496 -21.4535 -124.8927 0.5753 0.9544 0.8443 -1448.3328 -1208.1172 -163.9890 4.6783 0.2992 -41.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.62439999999992 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475520 0.000000 11.714786 6.608363 0.000000 8.626253 2.816515 3.812128 0.000000 9.445333 4.240050 2.410456 1.547427 0.000000 7.101198 1.911153 4.958727 1.536825 2.549141 0.000000 10.938253 5.366866 1.472779 2.555669 1.531768 3.916987 0.000000 4.632241 1.843967 7.830781 4.259562 5.423580 2.876027 6.767774 0.000000 4.109118 2.822570 8.760900 5.245366 6.380023 3.893722 7.718571 1.415213 0.000000 4.107936 2.842144 8.166500 4.847113 5.827185 3.430860 7.222908 1.416067 2.448928 0.000000 2.794086 4.148234 9.874943 6.497111 7.517378 5.054251 8.926140 2.455733 1.414661 2.833994 0.000000 2.794100 4.160792 9.338690 6.171907 7.042524 4.697664 8.490616 2.455476 2.834201 1.413216 2.463540 0.000000 1.824765 4.650842 10.110657 6.865151 7.781162 5.357597 9.243708 2.807477 2.428475 2.428256 1.407916 1.409154 0.000000 8.970731 2.967472 4.131908 1.108453 2.188917 2.172512 2.797263 4.531771 5.664671 4.981530 6.921371 6.366970 7.193441 0.000000 9.019924 2.954591 4.132727 1.108597 2.186985 2.172765 2.795231 4.553345 5.323322 5.402130 6.659579 6.717673 7.235915 1.780575 0.000000 9.324652 4.559747 2.617351 2.192030 1.106900 2.794043 2.155860 5.544331 6.313728 6.030018 7.387515 7.134528 7.726359 3.107351 2.544860 0.000000 9.279490 4.570624 2.611306 2.192657 1.107085 2.795543 2.155120 5.529246 6.606592 5.658924 7.626848 6.807871 7.689104 2.547761 3.106540 1.779997 0.000000 6.876721 2.477048 5.120072 2.198007 2.824668 1.103005 4.248745 3.019296 3.704002 3.700646 4.784235 4.772086 5.209221 3.103340 2.539759 2.617302 3.168233 0.000000 6.814456 2.481933 5.125127 2.194864 2.831410 1.103443 4.251828 2.982207 4.180983 3.046588 5.145136 4.261049 5.150953 2.528217 3.101225 3.180278 2.626352 1.798959 0.000000 11.233443 5.471750 2.138645 2.802616 2.179602 4.225917 1.112240 6.965621 8.033953 7.334530 9.263447 8.653794 9.512201 2.585177 3.142482 3.084289 2.511744 4.797927 4.448393 0.000000 11.274400 5.469105 2.138627 2.807597 2.179733 4.229003 1.112240 6.982812 7.796809 7.632289 9.069205 8.919865 9.546435 3.151170 2.588399 2.508757 3.083806 4.451574 4.803432 1.803395 0.000000 4.971555 2.937839 8.766739 5.258029 6.438740 4.090011 7.675535 2.176020 1.094336 3.439300 2.177611 3.928502 3.423272 5.749022 5.106490 6.307086 6.840097 3.801515 4.631588 8.045320 7.596951 0.000000 4.967323 2.975764 7.706120 4.548021 5.454177 3.295197 6.786972 2.180510 3.441631 1.095052 3.928746 2.173471 3.421661 4.502114 5.266647 5.820469 5.141589 3.820568 2.655679 6.774872 7.313963 4.344250 0.000000 2.924860 5.007607 10.668953 7.335798 8.342819 5.934345 9.731440 3.449830 2.185458 3.927716 1.093750 3.451821 2.178674 7.822364 7.388901 8.123834 8.522414 5.549435 6.119335 10.127819 9.794756 2.518062 5.022421 0.000000 2.923735 5.026581 9.784384 6.825174 7.580521 5.395756 9.021256 3.449970 3.927957 2.184577 3.451396 1.093795 2.179437 6.943396 7.484064 7.719688 7.199175 5.535567 4.774936 9.129463 9.553505 5.022271 2.512384 4.350361 0.000000 12.672087 7.379048 0.990183 4.562604 3.285833 5.823355 2.031228 8.698374 9.629147 9.064819 10.781259 10.268062 11.046460 4.765418 4.764055 3.530933 3.528617 6.022561 6.027859 2.416386 2.412405 9.588561 8.580355 11.567776 10.716563 0.000000 1.7289586 0.1612355 0.1543563 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5324 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1321.10760978129 -1321.17058860178 -0.062978820497 -1321.37896708482 -0.208378483037 -1321.37507863608 0.003888448740 -1321.38794874075 -0.012870104671 -1321.38985521117 -0.001906470420 -1321.38989405643 -0.000038845259 -1321.38989790423 -0.000003847799 -1321.38986538436 0.000032519871 -1321.38986572145 -0.000000337095 -1321.38986567931 0.000000042141 -1321.38986577392 -0.000000094605 -1321.38986577472 -0.000000000802 -1321.38986577480 -0.000000000080 -1321.38986577479 0.000000000007 -1321.38986577480 -0.000000000002 -1321.38986577 16 1.317617779174e+03 -4.916072686227e+03 1.378150680577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42688707e-01 -2.55318597e-01 2.46590437e-02 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 17 16 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040622752 0.020980667 -0.000131645 -0.003442764 -0.039688617 0.000368591 -0.006064812 0.031177764 -0.001007360 0.000216179 0.000858041 0.000152329 -0.003114562 0.001079724 0.000219204 -0.011779206 0.018719451 -0.000395211 0.011538716 -0.008507063 -0.000230519 -0.008684025 -0.000610335 -0.000032363 0.002271179 0.001153839 0.010877642 0.002384543 0.000968373 -0.010818809 0.005610083 0.002776200 0.013173577 0.005666726 0.002563636 -0.013170541 -0.026193590 -0.013569556 0.000082708 0.000198531 -0.005237720 -0.004948600 0.000041400 -0.005177719 0.005203812 -0.000236715 0.003054798 0.006290979 -0.000709388 0.002636721 -0.006408284 0.000720592 0.004266864 0.004850098 0.000814737 0.004239178 -0.004956336 0.003610901 -0.011764888 -0.008224256 0.003885908 -0.011041586 0.008994216 -0.003810828 -0.002267912 0.003052776 -0.003832677 -0.002342648 -0.003063213 0.003936092 0.002009090 0.003653569 0.003959410 0.001944654 -0.003720441 -0.017609182 0.001779045 0.000188078 0.040622752 0.010238957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1321.40479528946 -1321.40501367516 -0.000218385699 -1321.40501427694 -0.000000601785 -1321.40504986705 -0.000035590107 -1321.40504945025 0.000000416800 -1321.40505006899 -0.000000618743 -1321.40505016992 -0.000000100928 -1321.40505021139 -0.000000041468 -1321.40505021197 -0.000000000577 -1321.40505021195 0.000000000019 -1321.40505021199 -0.000000000040 -1321.40505021 11 1.316626055024e+03 -4.876462320203e+03 1.358971938905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -100.706160 -88.082460 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13.843276 13.881130 16.519216 16.515116 16.580628 29.757499 34.851732 57.406579 57.410037 57.405889 57.407682 57.404042 57.394221 57.393033 57.378903 57.388286 57.382304 105.852215 495.238042 561.908680 1.316626055024D+03 PT3409.400S 2017-04-30T05:35:28.000+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 23 24 25 26 Cl S O C C C C C C C C C C H H H H H H H H H H H H H 0.000200 0.234250 -0.431845 -0.334772 -0.358320 -0.717122 -0.350870 -0.212334 -0.222477 -0.222460 -0.185330 -0.185318 -0.164635 0.212863 0.211293 0.213684 0.215362 0.266019 0.265991 0.189514 0.189802 0.263870 0.263962 0.257188 0.257206 0.344281 0.00000 -9.94677 -9.93027 -9.92909 -9.92859 -9.92759 -9.92648 -9.90930 -9.89955 -9.18518 -7.68348 -7.01093 -6.99723 -6.99686 -5.70701 -5.70225 -5.69204 -0.92508 -0.81662 -0.77301 -0.74171 -0.70650 -0.69805 -0.66773 -0.61864 -0.57144 -0.56024 -0.53298 -0.52926 -0.46403 -0.45534 -0.44041 -0.43113 -0.42095 -0.40081 -0.39534 -0.38861 -0.37930 -0.35901 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-0.00236 -0.00015 -0.01379 -0.00291 -0.00304 0.03945 0.00144 -0.00335 0.04498 0.00269 0.00539 -0.00902 -0.04825 -0.00193 -0.00007 -0.06170 -0.08761 0.00628 -0.00059 0.01609 0.00014 -0.00246 -0.01603 -0.00935 -0.00827 0.04798 0.27909 0.91730 -0.10474 -0.36208 -0.05762 0.26571 0.81461 -0.74638 -0.00822 -0.23277 -0.27788 0.05345 -0.04165 0.47183 -0.05474 -0.02476 0.02336 0.01170 -0.12950 0.22465 -0.06407 0.04933 -0.38874 0.13667 -0.02100 0.00725 0.00255 0.18439 -0.02113 0.09527 -0.11847 -0.03412 0.01593 0.05780 0.03688 0.15412 -0.34796 0.05510 -0.18039 -0.04988 0.06993 -0.19134 0.17614 0.03427 0.49364 0.15846 -0.27993 0.07068 0.01849 -0.00938 0.14145 -0.01013 -0.01151 0.02492 -0.02453 -0.00093 0.07924 -0.12475 -0.08192 0.01897 -0.03244 -0.22911 -0.07264 -0.09596 0.36155 0.99393 -0.30461 1.67654 -0.68172 -0.00771 -0.13077 -0.27325 -0.03428 -0.11121 0.25208 -0.02431 -0.01445 0.06048 0.00471 0.00109 -0.00275 -0.04005 0.00219 0.29255 -0.08623 -0.40522 -0.07393 0.30348 -0.01643 0.05568 -0.00696 -0.00214 0.03514 -0.00106 0.00011 0.00288 -0.02524 -0.00317 -0.01381 -0.03597 -0.00877 0.00148 0.01199 0.00984 -0.01944 0.02401 -0.01574 -0.00166 -0.03892 -0.00524 -0.00072 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97456 1.01048 1.08781 0.92843 1.78589 1.79865 1.80300 0.22869 0.22809 0.22729 0.70793 0.86615 0.92651 0.64536 0.90474 0.96497 0.74105 1.22735 0.97789 1.00807 1.07100 0.88559 1.78786 1.79591 1.81141 0.21250 0.21192 0.20908 0.56528 0.65958 0.86381 0.28393 0.58658 0.91855 1.13237 0.85948 0.94601 0.91793 0.98498 1.10589 1.33992 0.22131 0.41725 0.52723 1.17428 0.81428 0.72215 0.61876 0.84154 0.89062 0.92863 0.03809 0.14260 0.16022 1.17429 0.81424 0.72705 0.60321 0.84904 0.88371 0.93144 0.03636 0.12925 0.20391 1.17439 0.81416 0.72059 0.77777 0.83726 0.83983 0.94148 0.09640 0.16544 0.29391 1.17444 0.81424 0.74394 0.61349 0.83448 0.79948 0.93747 0.09751 0.09990 0.21433 1.17444 0.81405 0.74208 0.61109 0.84250 0.79912 0.92233 0.05396 0.19409 0.03068 1.17443 0.81407 0.75798 0.52859 0.88149 0.78040 0.93853 -0.01352 0.19875 0.18180 1.17442 0.81407 0.75751 0.51522 0.88803 0.78773 0.92720 0.05491 0.17477 0.10021 1.17439 0.81411 0.75552 0.50949 0.90022 0.79606 0.91778 0.09551 0.18587 0.04729 1.17439 0.81410 0.75502 0.51324 0.88346 0.79941 0.93165 0.02145 0.19945 0.11433 1.17452 0.81401 0.75306 0.63691 0.76686 0.81160 0.95027 0.00645 0.19603 -0.01519 0.51122 0.28067 0.51146 0.27917 0.51119 0.27385 0.51118 0.27502 0.51070 0.22233 0.51175 0.23305 0.51549 0.29605 0.51544 0.29596 0.51265 0.22638 0.51334 0.23452 0.51094 0.23062 0.51101 0.23115 0.49015 0.16624 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 23 24 25 26 Cl S O C C C C C C C C C C H H H H H H H H H H H H H -0.056388 0.182652 -0.452374 -0.331185 -0.352499 -0.661226 -0.329273 -0.184358 -0.242510 -0.194070 -0.196234 -0.206510 -0.094504 0.208113 0.209371 0.214957 0.213800 0.266975 0.255201 0.188466 0.188600 0.260970 0.252142 0.258439 0.257843 0.343604 0.00000 -1.10817900e+00 -3.31107537e-01 8.18115225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8167 -0.8416 0.2079 2.9471 -86.5373 -101.6713 -85.9389 7.3168 -0.0276 1.2629 4.8452 -10.2888 5.4436 7.3168 -0.0276 1.2629 -276.7522 6.2884 -6.8787 -13.4153 -62.2068 20.8726 -3.2312 2.1033 -1.3827 -8.0995 -6496.8198 -580.0522 -376.5595 43.7988 -5.6912 -140.5736 77.8437 -17.3832 68.6310 -1496.4462 -1283.3492 -167.1946 54.9482 -14.8326 -43.4458 0 -1321.4050502 5.349E-9 1.817E-5 3.6022768,-7.6494516,4.0471748,5.4398846,-0.0205553,0.9389291 C01 [X(C10H13Cl1O1S1)] -1.108179 -0.3311075 0.0818115 @ 0.000008446 0.000011274 0.000005723 0.000002903 0.000028216 -0.000017694 0.000023025 -0.000017142 0.000002105 0.000039290 -0.000007126 -0.000013959 -0.000020447 0.000027469 -0.000004420 0.000003731 -0.000035574 0.000012351 -0.000004859 0.000038600 -0.000000544 -0.000029532 -0.000062830 0.000041345 -0.000000915 0.000008611 -0.000021864 0.000030878 0.000048377 -0.000003671 0.000005079 0.000019566 0.000007134 -0.000007022 -0.000029202 -0.000025252 -0.000002680 -0.000009437 0.000029774 0.000002062 -0.000012253 -0.000004158 -0.000009155 0.000000384 0.000006839 -0.000012528 0.000008409 0.000003357 0.000020117 -0.000010899 -0.000008495 0.000007208 -0.000004658 0.000000794 0.000010194 0.000021268 -0.000010586 -0.000013448 0.000001378 -0.000015274 0.000000335 -0.000016472 0.000010270 -0.000005110 0.000002399 0.000007153 -0.000025213 -0.000003678 -0.000001995 0.000002936 -0.000011818 0.000002775 0.000000141 0.000007584 -0.000001587 -0.000025435 -0.000002448 -0.000000120 203.62439999999992 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000027288 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.62439999999992 0 1 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23506.inp" -scrdir="/scratch/" chk=000027288-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 000027288 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 35 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000087 0.000036 0.092799 0.033773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.326957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.4592940331 172 388 172 57 57 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 26 26 26 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 0 0 0 0 203.62439999999992 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475519 0.000000 11.714786 6.608363 0.000000 8.626253 2.816515 3.812128 0.000000 9.445333 4.240050 2.410456 1.547427 0.000000 7.101198 1.911153 4.958727 1.536824 2.549141 0.000000 10.938253 5.366866 1.472780 2.555669 1.531767 3.916987 0.000000 4.632241 1.843967 7.830782 4.259563 5.423581 2.876027 6.767775 0.000000 4.109117 2.822570 8.760900 5.245367 6.380024 3.893722 7.718572 1.415212 0.000000 4.107936 2.842143 8.166501 4.847113 5.827185 3.430860 7.222908 1.416067 2.448928 0.000000 2.794086 4.148233 9.874943 6.497110 7.517378 5.054251 8.926139 2.455732 1.414660 2.833994 0.000000 2.794100 4.160791 9.338690 6.171907 7.042524 4.697664 8.490616 2.455476 2.834201 1.413216 2.463540 0.000000 1.824765 4.650841 10.110657 6.865151 7.781162 5.357597 9.243708 2.807477 2.428474 2.428256 1.407915 1.409154 0.000000 8.970731 2.967472 4.131908 1.108452 2.188917 2.172511 2.797263 4.531771 5.664671 4.981529 6.921370 6.366969 7.193441 0.000000 9.019924 2.954592 4.132727 1.108598 2.186985 2.172765 2.795230 4.553346 5.323323 5.402130 6.659579 6.717674 7.235915 1.780576 0.000000 9.324652 4.559747 2.617351 2.192030 1.106900 2.794043 2.155860 5.544332 6.313728 6.030018 7.387515 7.134528 7.726358 3.107351 2.544860 0.000000 9.279490 4.570625 2.611306 2.192657 1.107085 2.795543 2.155120 5.529246 6.606593 5.658924 7.626848 6.807870 7.689104 2.547761 3.106540 1.779997 0.000000 6.876721 2.477048 5.120072 2.198008 2.824668 1.103006 4.248745 3.019296 3.704002 3.700646 4.784235 4.772085 5.209221 3.103339 2.539760 2.617302 3.168234 0.000000 6.814456 2.481933 5.125127 2.194864 2.831411 1.103443 4.251828 2.982208 4.180984 3.046588 5.145135 4.261048 5.150953 2.528217 3.101225 3.180278 2.626352 1.798959 0.000000 11.233443 5.471750 2.138645 2.802616 2.179603 4.225917 1.112240 6.965622 8.033954 7.334530 9.263447 8.653793 9.512201 2.585178 3.142483 3.084289 2.511744 4.797927 4.448393 0.000000 11.274400 5.469105 2.138627 2.807597 2.179733 4.229003 1.112240 6.982812 7.796809 7.632289 9.069204 8.919865 9.546435 3.151170 2.588398 2.508756 3.083806 4.451574 4.803432 1.803396 0.000000 4.971555 2.937839 8.766739 5.258029 6.438741 4.090012 7.675536 2.176019 1.094337 3.439300 2.177611 3.928502 3.423271 5.749021 5.106491 6.307086 6.840098 3.801515 4.631588 8.045321 7.596951 0.000000 4.967323 2.975763 7.706120 4.548021 5.454177 3.295198 6.786972 2.180510 3.441631 1.095052 3.928746 2.173471 3.421661 4.502113 5.266647 5.820469 5.141589 3.820568 2.655679 6.774872 7.313963 4.344250 0.000000 2.924860 5.007607 10.668954 7.335798 8.342820 5.934346 9.731440 3.449830 2.185458 3.927717 1.093751 3.451821 2.178674 7.822364 7.388902 8.123834 8.522415 5.549435 6.119335 10.127819 9.794756 2.518062 5.022421 0.000000 2.923735 5.026581 9.784384 6.825174 7.580522 5.395757 9.021256 3.449970 3.927957 2.184578 3.451396 1.093795 2.179437 6.943396 7.484064 7.719688 7.199175 5.535566 4.774936 9.129463 9.553505 5.022271 2.512384 4.350361 0.000000 12.672087 7.379049 0.990183 4.562604 3.285832 5.823355 2.031228 8.698375 9.629147 9.064819 10.781258 10.268062 11.046460 4.765418 4.764055 3.530934 3.528616 6.022561 6.027859 2.416386 2.412405 9.588561 8.580355 11.567776 10.716563 0.000000 C10H13ClOS 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 0 0 0 0 203.62439999999992 AuxInfo=1/0/N:5,4,11,12,9,10,7,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClSOCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7289589 0.1612355 0.1543563 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= 6328 NPrTT= 30691 LenC2= 5324 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1321.14589056049 -1321.19185726974 -0.045966709247 -1321.39443242800 -0.202575158261 -1321.39248461462 0.001947813380 -1321.40241730430 -0.009932689683 -1321.40503127419 -0.002613969884 -1321.40507432472 -0.000043050534 -1321.40508044869 -0.000006123969 -1321.40505916315 0.000021285538 -1321.40505921174 -0.000000048582 -1321.40505917071 0.000000041023 -1321.40505932594 -0.000000155229 -1321.40505933192 -0.000000005977 -1321.40505933213 -0.000000000207 -1321.40505933216 -0.000000000030 -1321.40505933215 0.000000000009 -1321.40505933 16 1.316626058903e+03 -4.876462616444e+03 1.358972204176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 3.10D+02 7.41D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 5.15D+01 1.40D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 4.75D-01 1.16D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 5.17D-04 3.53D-03. 51 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 1.18D-07 3.22D-05. 6 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 6.95D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 1.08D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.333 -16.732 109.335 -10.930 -12.594 97.667 321.500 -40.655 204.981 -28.952 -36.514 182.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.900S 2017-04-30T05:39:40.000+02:00 -100.70615 -88.08246 -18.76023 -9.97450 -9.94789 -9.94677 -9.93027 -9.92909 -9.92859 -9.92759 -9.92648 -9.90930 -9.89955 -9.18517 -7.68348 -7.01092 -6.99722 -6.99685 -5.70701 -5.70225 -5.69205 -0.92509 -0.81662 -0.77301 -0.74171 -0.70650 -0.69804 -0.66773 -0.61863 -0.57144 -0.56024 -0.53298 -0.52926 -0.46403 -0.45534 -0.44041 -0.43112 -0.42094 -0.40081 -0.39533 -0.38860 -0.37929 -0.35900 -0.34934 -0.33698 -0.32976 -0.32287 -0.31020 -0.29878 -0.29502 -0.28004 -0.27559 -0.27204 -0.24634 -0.22880 -0.21957 -0.19483 -0.05988 -0.05701 -0.01869 0.00738 0.02326 0.03555 0.07733 0.07828 0.09094 0.10667 0.12160 0.13060 0.13442 0.13887 0.14149 0.14845 0.15454 0.16913 0.18181 0.19043 0.19308 0.20385 0.21126 0.21342 0.22914 0.23463 0.24435 0.26969 0.27991 0.29119 0.29347 0.29950 0.30870 0.31697 0.32408 0.32957 0.33812 0.35245 0.35842 0.36859 0.37680 0.38188 0.39278 0.39821 0.40334 0.41633 0.42165 0.42841 0.43303 0.44872 0.45789 0.47999 0.49702 0.50918 0.53588 0.58562 0.59635 0.60117 0.61215 0.62846 0.64476 0.67576 0.69260 0.71959 0.72552 0.76200 0.76748 0.79150 0.81679 0.85214 0.85712 0.88948 0.90585 0.93421 0.93873 0.95640 0.96737 0.98078 1.00601 1.01501 1.02518 1.03160 1.08733 1.11271 1.12794 1.14568 1.15263 1.16000 1.19838 1.23075 1.30463 1.40493 1.43377 1.64816 5.14628 5.17210 5.26744 5.87163 5.90240 5.90664 7.44465 8.79633 22.26439 22.46544 22.49661 22.55122 22.55873 22.61301 22.62839 22.65464 22.66052 22.75649 41.47964 191.69533 217.69564 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 23 24 25 26 Cl S O C C C C C C C C C C H H H H H H H H H H H H H -0.056386 0.182664 -0.452364 -0.331182 -0.352480 -0.661212 -0.329323 -0.184455 -0.242426 -0.194047 -0.196266 -0.206481 -0.094509 0.208106 0.209374 0.214956 0.213799 0.266976 0.255198 0.188479 0.188610 0.260930 0.252138 0.258463 0.257833 0.343606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O C C C C C C C C C C -0.056386 0.182664 -0.108758 0.086298 0.076274 -0.139038 0.047766 -0.184455 0.018505 0.058091 0.062197 0.051351 -0.094509 0.00000 -1.12137762e+00 2.82647006e-01 8.48418950e-02 2.16333256e+02 -1.67320395e+01 1.09334561e+02 -1.09295849e+01 -1.25942841e+01 9.76670191e+01 -22.3346 -3.7645 -0.0017 -0.0012 0.0017 2.1629 13.7800 15.3081 31.9300 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 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|A|A|A|A|A|A|A|A|A|A|A|A -18.8509 13.7136 31.9273 60.4216 92.6432 95.1708 128.8064 139.7814 195.4402 217.9329 278.3467 286.8183 322.7625 326.8123 372.0771 409.9229 453.1294 488.5242 515.4512 620.2686 687.5096 705.0310 716.1441 756.3104 799.5600 822.8971 828.3223 907.6986 948.5309 963.6899 966.5408 991.2276 1007.7546 1044.6187 1049.8305 1067.0378 1071.7761 1074.9812 1097.4507 1154.0181 1176.8002 1202.9713 1236.9346 1242.4774 1280.0218 1286.0986 1289.2882 1300.5601 1354.1104 1355.9001 1377.8318 1415.3031 1452.2307 1454.8912 1470.1268 1477.1591 1489.7214 1574.1952 1576.8724 2930.4137 2976.6871 2978.2609 2996.2698 3020.1505 3024.8504 3062.7667 3098.0285 3146.5112 3153.4302 3171.3544 3175.6391 3568.0566 1.8504 4.6762 7.3761 4.3603 4.0982 2.3569 2.5409 5.3704 9.7667 7.9780 1.0800 5.9436 4.7854 13.1262 4.1545 2.9015 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