Gaussian 09 GINC-KIMIK2073 CBGUSER 000184651 EM64L-G09RevD.01 13-Oct-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 362.01489999999984 0 1 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3945.inp" -scrdir="/scratch/" chk=000184651.chk nprocshared=4 mem=3GB #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 000184651 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 1 2 3 4 5 5 5 5 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 17 17 18 19 19 20 11 14 16 18 6 7 8 13 9 11 10 12 16 17 14 15 21 22 23 24 15 25 19 18 26 20 20 27 28 1.7098 1.7121 1.7237 1.7182 1.4454 1.4541 1.7679 1.7488 1.4076 1.3965 1.4851 1.4046 1.4056 1.4019 1.4086 1.395 1.092 1.101 1.0984 1.1024 1.3943 1.0928 1.3952 1.3997 1.0998 1.3981 1.3981 1.0911 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 6 6 6 7 7 8 5 5 9 8 8 10 9 9 16 1 1 8 9 9 15 5 5 5 22 22 23 2 2 11 12 12 14 3 3 10 10 10 18 4 4 17 16 16 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 13 8 13 13 9 11 11 10 12 12 16 17 17 8 14 14 15 21 21 22 23 24 23 24 24 11 15 15 14 25 25 10 19 19 18 26 26 17 20 20 20 27 27 19 28 28 118.3849 109.8732 108.1415 106.7001 109.0924 103.6648 118.2732 123.4068 118.2979 123.1081 120.9898 115.8988 120.0002 121.2919 118.6196 123.5454 115.9999 120.4541 120.4115 119.7802 119.8079 112.7939 114.8863 111.9921 105.8274 105.3964 105.1642 119.5721 119.3824 121.0455 118.8 120.7655 120.4344 118.9037 118.8731 122.222 118.9693 120.5165 120.4704 118.9678 118.8816 122.1504 119.019 120.5498 120.4305 119.0171 120.5424 120.4406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 13 13 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 9 9 8 8 12 12 8 8 10 10 9 9 17 17 9 9 16 16 1 1 8 8 9 9 21 21 2 2 11 11 3 3 10 10 10 10 26 26 4 4 17 17 16 16 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 10 12 10 12 1 14 1 14 16 17 16 17 15 21 15 21 3 19 3 19 18 26 18 26 2 15 2 15 14 25 14 25 12 25 12 25 20 27 20 27 4 20 4 20 19 28 19 28 18 28 18 28 179.0737 -2.6662 -51.4172 126.8429 63.6944 -118.0455 135.1329 -103.4628 16.4277 5.1327 126.537 -113.5726 -108.2643 13.14 133.0304 -2.424 178.2684 179.2255 -0.0821 2.244 -178.0595 -179.4963 0.2002 -109.2793 74.1852 70.0609 -106.4746 -0.2261 179.5321 -179.5814 0.1768 3.6257 -176.7651 -179.7468 -0.1376 176.2503 -6.1482 -0.3318 177.2697 -0.2722 179.7043 -179.9907 -0.0142 0.4088 -179.7227 -179.3493 0.5192 179.6846 -0.1843 -0.2919 179.8392 -179.9049 -0.218 0.4858 -179.8273 -179.369 0.4643 3.0283 -177.1384 179.7171 -0.3176 -0.1163 179.8489 -0.3533 179.6814 179.9595 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 10304 LenP2D= 31525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.88D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00243 0.01119 0.01702 0.01825 0.01979 0.02055 0.02062 0.02080 0.02093 0.02095 0.02113 0.02120 0.02123 0.02132 0.02135 0.02170 0.02306 0.02708 0.02961 0.04617 0.06563 0.07030 0.08304 0.08732 0.09819 0.12316 0.15133 0.15704 0.15976 0.15985 0.16003 0.16020 0.16091 0.16278 0.16349 0.22066 0.22383 0.22621 0.22934 0.23883 0.24123 0.24492 0.24786 0.25009 0.25083 0.25192 0.25684 0.28032 0.30230 0.32482 0.33446 0.33493 0.33677 0.33772 0.33947 0.34175 0.34301 0.34504 0.34511 0.34596 0.34651 0.34692 0.41459 0.41940 0.42122 0.44153 0.45047 0.45091 0.45687 0.45817 0.46139 0.46353 0.50053 0.55244 0.62670 0.86459 0.92776 RFO step: Lambda=-3.46374295D-08. 1 2 0.00038220 0.00000015 0.00000016 0.00000008 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 R27 R28 R29 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 A45 A46 A47 A48 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 D60 D61 D62 D63 D64 D65 D66 D67 3.40126 3.41454 3.45131 3.42903 3.07598 3.08662 3.72655 3.63942 2.68258 2.67365 2.83273 2.68434 2.68122 2.68903 2.67767 2.65352 2.06664 2.06917 2.07646 2.07754 2.65891 2.06588 2.66015 2.65816 2.06437 2.66215 2.66871 2.06595 2.06606 2.09696 1.92490 1.80250 1.87865 1.90945 1.83379 2.06909 2.08913 2.12494 2.18530 2.05459 2.04087 2.14133 2.08533 2.05237 2.14537 2.06847 2.06845 2.11868 2.07546 2.08891 1.89063 1.87430 1.77904 1.97899 1.97167 1.95433 2.11420 2.06081 2.10807 2.08832 2.10770 2.08683 2.09776 2.04934 2.13513 2.09254 2.08753 2.10310 2.07720 2.07668 2.12930 2.08606 2.09747 2.09965 2.07092 2.10932 2.10294 2.67177 -0.46284 -1.29367 1.85491 0.74012 -2.39449 2.79770 -1.34198 0.71466 0.54511 2.68861 -1.53793 -1.46744 0.67606 2.73270 0.16561 -3.05326 -2.98311 0.08120 -0.13933 3.04852 3.00947 -0.08586 -2.12770 1.11409 1.09063 -1.95077 -0.02272 3.13672 3.04806 -0.07569 0.14563 -3.04393 -3.09437 -0.00074 3.04089 -0.10734 -0.00558 3.12938 0.05963 -3.06592 -3.12616 0.03148 -0.02910 3.14045 3.09451 -0.01912 -3.10131 0.01266 0.02472 3.13868 3.10291 -0.03489 0.00802 -3.12978 -3.13360 0.00476 0.01469 -3.13014 3.14090 -0.00351 0.00254 3.14132 -0.00876 3.13564 3.12903 -0.00975 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00005 0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00007 0.00016 0.00007 -0.00015 -0.00006 -0.00038 0.00046 0.00006 -0.00001 0.00000 -0.00004 -0.00005 0.00007 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00006 -0.00008 -0.00009 0.00003 0.00006 0.00002 0.00001 -0.00005 -0.00003 -0.00002 0.00006 0.00000 -0.00002 0.00002 -0.00011 -0.00018 -0.00011 0.00015 0.00011 0.00009 0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00009 -0.00004 0.00012 -0.00004 0.00000 0.00004 -0.00001 -0.00006 0.00007 -0.00008 -0.00001 0.00009 -0.00001 -0.00004 0.00005 0.00033 0.00011 0.00032 0.00011 0.00029 0.00008 0.00079 0.00079 0.00078 0.00075 0.00075 0.00073 0.00079 0.00080 0.00078 -0.00017 -0.00007 0.00005 0.00015 0.00015 0.00008 -0.00007 -0.00015 0.00012 0.00036 0.00003 0.00026 -0.00006 -0.00011 0.00003 -0.00003 0.00026 0.00001 0.00003 -0.00021 -0.00009 -0.00010 0.00013 0.00012 0.00004 -0.00003 0.00011 0.00005 -0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00009 -0.00011 0.00015 0.00012 0.00000 0.00002 0.00000 0.00002 -0.00006 -0.00008 -0.00008 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00009 0.00013 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00006 -0.00008 0.00013 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00011 -0.00008 -0.00010 -0.00013 -0.00015 0.00010 0.00016 0.00016 0.00012 0.00018 0.00018 0.00015 0.00022 0.00021 -0.00015 -0.00016 -0.00013 -0.00013 0.00005 0.00017 0.00003 0.00015 0.00012 0.00011 0.00012 0.00012 -0.00001 0.00007 -0.00001 0.00007 -0.00003 0.00011 -0.00003 0.00011 -0.00004 -0.00003 -0.00005 -0.00003 -0.00006 0.00009 -0.00018 -0.00003 0.00013 0.00009 0.00004 0.00000 0.00004 0.00008 -0.00011 -0.00007 0.00003 0.00006 -0.00010 -0.00008 0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00003 0.00008 0.00003 -0.00002 0.00001 -0.00004 0.00015 0.00004 0.00019 0.00010 -0.00017 -0.00007 -0.00048 0.00059 0.00006 0.00002 0.00001 -0.00004 -0.00005 0.00007 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00010 -0.00010 0.00016 0.00003 0.00007 -0.00010 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00006 0.00007 0.00001 -0.00002 0.00001 -0.00013 -0.00015 -0.00020 0.00019 0.00010 0.00012 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00009 -0.00002 0.00011 -0.00004 -0.00001 0.00005 0.00000 -0.00006 0.00006 -0.00007 -0.00001 0.00008 -0.00001 -0.00005 0.00005 0.00025 0.00001 0.00024 0.00000 0.00016 -0.00008 0.00089 0.00096 0.00094 0.00087 0.00094 0.00091 0.00095 0.00101 0.00099 -0.00032 -0.00023 -0.00007 0.00002 0.00021 0.00025 -0.00004 0.00000 0.00024 0.00047 0.00015 0.00038 -0.00007 -0.00004 0.00001 0.00005 0.00022 0.00012 0.00000 -0.00010 -0.00014 -0.00013 0.00008 0.00009 -0.00002 0.00007 -0.00006 0.00002 0.00009 0.00006 0.00006 0.00003 0.00002 0.00005 -0.00007 -0.00004 -0.00005 -0.00006 0.00005 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00008 -0.00005 -0.00005 -0.00002 0.00003 0.00000 0.00003 0.00000 3.40142 3.41459 3.45150 3.42913 3.07581 3.08655 3.72607 3.64001 2.68264 2.67367 2.83274 2.68430 2.68117 2.68910 2.67763 2.65353 2.06664 2.06915 2.07646 2.07754 2.65892 2.06588 2.66017 2.65813 2.06436 2.66217 2.66872 2.06594 2.06606 2.09703 1.92490 1.80250 1.87855 1.90935 1.83395 2.06912 2.08920 2.12484 2.18527 2.05463 2.04087 2.14135 2.08534 2.05233 2.14536 2.06841 2.06852 2.11870 2.07544 2.08891 1.89050 1.87415 1.77884 1.97918 1.97177 1.95445 2.11422 2.06078 2.10807 2.08829 2.10772 2.08684 2.09768 2.04932 2.13524 2.09250 2.08751 2.10315 2.07720 2.07662 2.12936 2.08598 2.09746 2.09973 2.07092 2.10927 2.10299 2.67202 -0.46283 -1.29342 1.85491 0.74028 -2.39457 2.79859 -1.34102 0.71560 0.54598 2.68955 -1.53702 -1.46649 0.67708 2.73370 0.16530 -3.05349 -2.98318 0.08121 -0.13913 3.04877 3.00943 -0.08586 -2.12745 1.11456 1.09078 -1.95039 -0.02278 3.13669 3.04807 -0.07564 0.14585 -3.04381 -3.09437 -0.00084 3.04076 -0.10746 -0.00550 3.12947 0.05961 -3.06585 -3.12622 0.03151 -0.02902 3.14051 3.09456 -0.01909 -3.10129 0.01271 0.02465 3.13864 3.10285 -0.03495 0.00806 -3.12974 -3.13358 0.00475 0.01471 -3.13015 3.14082 -0.00356 0.00249 3.14130 -0.00873 3.13564 3.12906 -0.00975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.002060 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.358500e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 17 17 18 19 19 20 11 14 16 18 6 7 8 13 9 11 10 12 16 17 14 15 21 22 23 24 15 25 19 18 26 20 20 27 28 1.7999 1.8069 1.8264 1.8146 1.6277 1.6334 1.972 1.9259 1.4196 1.4148 1.499 1.4205 1.4188 1.423 1.417 1.4042 1.0936 1.095 1.0988 1.0994 1.407 1.0932 1.4077 1.4066 1.0924 1.4087 1.4122 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 6 6 6 7 7 8 5 5 9 8 8 10 9 9 16 1 1 8 9 9 15 5 5 5 22 22 23 2 2 11 12 12 14 3 3 10 10 10 18 4 4 17 16 16 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 13 8 13 13 9 11 11 10 12 12 16 17 17 8 14 14 15 21 21 22 23 24 23 24 24 11 15 15 14 25 25 10 19 19 18 26 26 17 20 20 20 27 27 19 28 28 120.1472 110.2888 103.2756 107.6385 109.4035 105.0685 118.5501 119.6985 121.7502 125.2086 117.7194 116.9332 122.6893 119.4805 117.5924 122.9208 118.5145 118.5132 121.3917 118.915 119.6855 108.3251 107.3895 101.9312 113.3877 112.9685 111.9749 121.1348 118.0755 120.7836 119.6518 120.7621 119.5668 120.1929 117.4188 122.3341 119.8936 119.6064 120.4989 119.0145 118.9852 122.0 119.5223 120.1764 120.301 118.6553 120.8551 120.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 13 13 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 9 9 8 8 12 12 8 8 10 10 9 9 17 17 9 9 16 16 1 1 8 8 9 9 21 21 2 2 11 11 3 3 10 10 10 10 26 26 4 4 17 17 16 16 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 10 12 10 12 1 14 1 14 16 17 16 17 15 21 15 21 3 19 3 19 18 26 18 26 2 15 2 15 14 25 14 25 12 25 12 25 20 27 20 27 4 20 4 20 19 28 19 28 18 28 18 153.0811 -26.5188 -74.1217 106.2783 42.4056 -137.1943 160.2965 -76.8897 40.9472 31.2324 154.0462 -88.1169 -84.0783 38.7355 156.5724 9.4889 -174.9391 -170.9197 4.6522 -7.9832 174.6675 172.4301 -4.9193 -121.908 63.8324 62.4887 -111.7709 -1.3016 179.7209 174.6409 -4.3366 8.3438 -174.4044 -177.2943 -0.0425 174.2303 -6.15 -0.3194 179.3002 3.4165 -175.664 -179.1157 1.8039 -1.6675 179.9347 177.3023 -1.0955 -177.6918 0.7253 1.4161 179.8332 177.7834 -1.9992 0.4593 -179.3233 -179.5422 0.2725 0.8416 -179.3437 179.9603 -0.2012 0.1456 179.9841 -0.5021 179.6588 179.2803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 362.01489999999984 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003460 0.000000 6.095016 6.322669 0.000000 8.331865 9.391903 6.194992 0.000000 3.315514 5.485581 4.572711 5.490716 0.000000 2.733852 5.484078 5.728871 6.740115 1.445378 0.000000 4.400736 6.357568 5.113707 4.269955 1.454070 2.490318 0.000000 2.740846 4.002615 3.848292 5.876327 1.767891 2.636632 2.591749 0.000000 4.018707 4.489832 2.990892 5.204594 2.732045 3.913475 3.075637 1.407560 0.000000 5.284219 5.971947 2.699810 3.990518 3.072715 4.487170 2.948597 2.543699 1.485112 0.000000 1.709785 2.701069 4.687110 7.148425 2.791778 3.034835 3.738359 1.396451 2.407260 3.796968 0.000000 4.499043 3.976731 3.228119 6.018386 4.053650 5.083780 4.405033 2.447471 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5.771672 1.395189 2.821433 2.409549 0.000000 7.950117 8.782622 3.988439 2.688378 5.123167 6.533448 4.508592 5.246958 4.306519 2.823086 6.578807 5.038336 4.640379 7.073315 6.422372 2.407037 2.448850 1.398133 1.398126 0.000000 5.590825 4.843275 3.171242 5.877785 4.896830 6.043396 5.069117 3.432130 2.165414 2.624519 3.884802 1.091992 5.222225 3.393502 2.157059 3.026055 3.532371 4.480928 4.119774 4.744062 0.000000 5.439534 7.290189 3.755743 4.946418 2.400479 3.433009 2.677253 3.434776 3.584928 2.984306 4.685066 4.898365 1.100971 5.750129 5.851206 3.044079 3.349209 3.721241 3.467597 3.791151 5.375727 0.000000 4.481571 6.059483 2.896284 6.201994 2.425140 3.255416 3.424755 2.742265 3.031341 3.051574 3.698960 4.126289 1.098350 4.636664 4.827247 3.005312 4.011877 4.730564 3.930467 4.716660 4.739558 1.754462 0.000000 4.721596 6.986063 4.590653 6.551760 2.391097 2.656845 3.318314 3.611753 4.301396 4.252496 4.486108 5.561375 1.102357 5.705317 6.172077 4.406964 4.794378 5.393647 5.061891 5.528749 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22399 0.97509 1.00850 1.10075 0.91046 1.79134 1.79637 1.80080 0.22764 0.22699 0.22733 0.78611 0.85213 0.90022 0.66096 0.73322 0.91147 0.74382 1.22403 0.97463 1.00944 1.09304 0.91695 1.78427 1.80259 1.80190 0.22816 0.22675 0.22740 0.69595 0.92847 0.91265 0.53191 0.88964 0.94075 0.74381 1.22404 0.97455 1.00942 1.08691 0.93068 1.79668 1.80114 1.79117 0.22724 0.22741 0.22770 0.85249 0.90296 0.78261 0.79507 0.93244 0.67752 0.74381 1.22404 0.97440 1.00978 1.08928 0.92408 1.79626 1.80145 1.79128 0.22729 0.22753 0.22764 0.84716 0.90584 0.78430 0.79071 0.93630 0.68826 0.74088 1.22760 0.97467 1.00634 1.14494 0.42948 1.80077 1.79970 1.80015 0.20717 0.20827 0.20814 0.76425 0.74737 0.75275 0.24201 0.43278 0.39588 1.13254 0.85901 0.95812 1.02125 1.06829 1.11642 1.22855 0.32462 0.38560 0.45957 1.13252 0.85908 0.95277 1.02992 1.07727 1.23129 1.10888 0.33270 0.47548 0.36640 1.17419 0.81367 0.73053 0.60308 0.92169 0.88150 0.86759 -0.00307 0.06843 0.22095 1.17430 0.81375 0.75083 0.40455 0.90759 0.91818 0.79215 -0.14788 -0.26152 0.19954 1.17426 0.81377 0.74674 0.39167 0.90293 0.82302 0.91064 -0.10066 0.23814 -0.29742 1.17430 0.81377 0.73658 0.70654 0.88872 0.88375 0.84111 0.00056 -0.10276 0.23923 1.17436 0.81394 0.75530 0.53735 0.93194 0.92224 0.77288 0.12952 0.08105 0.22113 1.17407 0.81420 0.72509 0.79319 0.96466 0.96952 0.86800 0.20526 0.24088 0.10829 1.17432 0.81386 0.74494 0.64500 0.82503 0.93389 0.85286 -0.02761 -0.01368 0.23715 1.17437 0.81401 0.75531 0.52261 0.91698 0.94365 0.76430 -0.01022 0.14203 0.20289 1.17433 0.81377 0.74135 0.69808 0.90599 0.85186 0.84972 0.09831 0.25627 0.03042 1.17439 0.81385 0.75653 0.52721 0.90227 0.75710 0.95378 -0.05078 0.16587 0.24998 1.17435 0.81397 0.75176 0.62266 0.90624 0.83821 0.86330 0.00762 0.25139 -0.04689 1.17434 0.81404 0.75109 0.51183 0.90044 0.78543 0.94769 -0.02829 0.21559 0.14040 1.17436 0.81405 0.75324 0.52848 0.94907 0.77750 0.90005 0.16154 0.21460 -0.06263 0.51382 0.21065 0.49726 0.20434 0.49957 0.20938 0.49713 0.18906 0.51078 0.22010 0.50201 0.18074 0.51234 0.22396 0.51199 0.22536 2.1064 -3.4693 -4.3920 5.9802 -152.7064 -150.9674 -152.6626 7.1102 -4.1810 -11.1109 -0.5943 1.1447 -0.5505 7.1102 -4.1810 -11.1109 204.2438 -77.8530 -34.5578 57.8784 -28.6493 -43.6096 57.1573 -13.1212 -40.4491 4.3847 -6722.2312 -1974.3445 -1536.3652 -207.3866 16.1039 -119.2504 -280.0040 118.8295 -221.6280 -1528.5014 -1376.3400 -619.3711 -76.2502 70.9172 -85.1195 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 0 0 362.01489999999984 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211991 0.000000 6.724350 6.817347 0.000000 8.160784 9.438181 6.420858 0.000000 3.383502 5.741660 4.962085 5.587789 0.000000 2.962467 5.801269 6.011579 7.128458 1.627738 0.000000 4.217674 6.592003 5.868680 4.504123 1.633367 2.826293 0.000000 2.830059 4.116205 4.174266 5.896897 1.972003 2.960476 2.916965 0.000000 4.149137 4.646511 3.169516 5.299010 2.929121 4.197167 3.578984 1.419562 0.000000 5.406763 6.135264 2.820476 4.114700 3.274836 4.790347 3.545342 2.591518 1.499017 0.000000 1.799870 2.814301 5.132754 7.112063 2.941961 3.311216 3.878314 1.414832 2.476016 3.876664 0.000000 4.622912 4.078439 3.339413 6.181327 4.249505 5.337621 4.902759 2.430811 1.420491 2.488739 2.827086 0.000000 5.024235 6.986418 4.004235 5.554517 1.925900 2.792557 2.909828 3.093959 3.393875 3.138495 4.288873 4.710285 0.000000 2.771694 1.806898 5.211650 7.767932 4.259785 4.686547 5.123686 2.433830 2.840437 4.332362 1.416963 2.430306 5.379018 0.000000 4.093025 2.763636 4.424530 7.371052 4.782264 5.541481 5.551508 2.812943 2.463224 3.798228 2.455259 1.404182 5.552449 1.407037 0.000000 6.522185 7.038420 1.826356 4.596026 4.252458 5.649975 4.688900 3.707411 2.560766 1.418838 4.948853 3.176995 3.467676 5.264732 4.536349 0.000000 5.854481 6.893659 4.127730 2.783397 3.500188 5.126560 3.082772 3.274048 2.524161 1.422976 4.544691 3.518948 3.613892 5.141929 4.734426 2.430689 0.000000 7.215263 8.273871 4.606447 1.814565 4.579919 6.187772 3.987487 4.629204 3.813935 2.449216 5.936885 4.699452 4.283401 6.514535 5.999130 2.781474 1.406637 0.000000 7.774289 8.405052 2.772178 4.096603 5.187100 6.634226 5.335774 4.958507 3.857664 2.476130 6.262685 4.468638 4.172735 6.624140 5.859456 1.407693 2.831749 2.426314 0.000000 8.086365 8.963243 4.097625 2.784722 5.335323 6.881871 5.046645 5.344566 4.357868 2.862629 6.691002 5.108811 4.549613 7.171477 6.497066 2.436221 2.462392 1.408749 1.412223 0.000000 5.714818 4.927680 3.118432 6.125158 5.098924 6.294407 5.632533 3.422177 2.171644 2.656833 3.920342 1.093617 5.295790 3.420284 2.165350 2.978373 3.659030 4.603049 4.105810 4.810095 0.000000 5.740492 7.524909 3.821149 4.609744 2.496809 3.698821 2.937203 3.470177 3.400967 2.670494 4.818801 4.727135 1.094957 5.812738 5.777355 2.878738 2.915621 3.325975 3.309324 3.524741 5.134821 0.000000 5.012800 6.603729 3.293064 6.261008 2.486245 3.124512 3.768407 3.044102 3.222495 3.179056 4.118283 4.343871 1.098814 5.031764 5.123654 3.264966 4.040236 4.781540 4.160902 4.856117 4.904105 1.833442 0.000000 5.423694 7.700225 4.950051 6.154315 2.406907 2.734627 3.269399 3.955818 4.444685 4.211498 5.010791 5.763157 1.099388 6.201271 6.518374 4.492679 4.536908 5.080216 5.048850 5.332543 6.384830 1.829502 1.822123 0.000000 4.936366 2.869957 4.969104 8.146965 5.874781 6.592161 6.618223 3.906077 3.455217 4.663728 3.440759 2.176502 6.584322 2.166308 1.093218 5.249688 5.596676 6.785443 6.517467 7.204676 2.505025 6.779706 6.090539 7.560914 0.000000 5.341287 6.561287 4.999019 2.913657 3.296759 4.868993 2.536280 3.114752 2.726251 2.180410 4.225425 3.720922 3.953707 4.911051 4.715588 3.425699 1.092418 2.175260 3.924082 3.448650 4.055717 3.434685 4.496406 4.786719 5.610138 0.000000 8.641227 9.149635 2.879095 4.963429 6.061559 7.415176 6.325767 5.842278 4.732041 3.460281 7.110328 5.208509 4.823726 7.401798 6.568132 2.173470 3.924906 3.423295 1.093256 2.178882 4.738538 4.013696 4.674880 5.616135 7.141048 5.017227 0.000000 9.138175 10.048007 4.952724 2.921713 6.289669 7.810738 5.890120 6.420941 5.450679 3.955921 7.774614 6.166757 5.402098 8.259713 7.559616 3.431456 3.451623 2.181682 2.180937 1.093309 5.797188 4.333702 5.751598 6.071665 8.231095 4.349076 2.518557 0.000000 0.3174316 0.1462667 0.1275627 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= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 10179 LenP2D= 30855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.77537136840 -2886.65129364683 0.124077721566 -2887.16837228340 -0.517078636572 -2887.15397910806 0.014393175346 -2887.35145857108 -0.197479463028 -2887.38187457137 -0.030416000284 -2887.38901622723 -0.007141655865 -2887.38991384400 -0.000897616766 -2887.39011745436 -0.000203610363 -2887.39012069124 -0.000003236873 -2887.39012303525 -0.000002344019 -2887.39013790099 -0.000014865734 -2887.39014161315 -0.000003712157 -2887.39014124927 0.000000363878 -2887.39014169547 -0.000000446206 -2887.39014170338 -0.000000007910 -2887.39014170417 -0.000000000784 -2887.39014170433 -0.000000000166 -2887.39014170422 0.000000000110 -2887.39014170428 -0.000000000062 -2887.39014170 20 2.880709121157e+03 -1.150425882821e+04 3.399597612304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218286 IEndB= 218286 NGot= 402653184 MDV= 402517331 LenX= 402517331 LenY= 402451354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.28712520e-01 -1.36494174e+00 -1.72794851e+00 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 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.037777788 0.033109462 0.009970054 -0.044237450 -0.018671445 0.004146876 -0.025888006 -0.009282887 -0.041421651 0.028197290 0.010333504 0.036908411 0.010004855 -0.060239958 -0.092921669 -0.144289182 0.118251261 0.032693224 0.133411279 -0.000588984 0.121675120 -0.014238870 -0.051793817 -0.006772836 0.012003127 -0.002630554 0.000691644 -0.000659008 0.000016870 0.000843754 0.011463992 -0.017168516 -0.004646640 0.000494241 -0.004859463 0.000053804 0.032098346 0.021570696 -0.073614739 0.029514610 0.002915655 -0.003536789 0.001545627 -0.006617218 -0.001234307 0.016679639 0.003521423 0.022223484 0.001573027 0.000516582 0.010144350 -0.017832040 -0.007288263 -0.018624129 0.006444924 0.000078477 -0.005837514 0.006801525 0.000838276 -0.004228339 0.001409826 0.000257954 0.000223298 -0.000187447 -0.003806472 0.008054188 -0.004538700 -0.005634294 0.003710336 -0.006075647 0.000809863 0.008947054 -0.001117364 -0.000142527 0.000218961 0.003415823 -0.003600556 -0.006001561 0.000213330 -0.000171802 -0.001687382 0.001570040 0.000276732 0.000022997 0.144289182 0.035188564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.48979027850 -2887.48980713815 -0.000016859653 -2887.48980613756 0.000001000591 -2887.48980724715 -0.000001109581 -2887.48980731110 -0.000000063959 -2887.48980733144 -0.000000020334 -2887.48980733288 -0.000000001440 -2887.48980733300 -0.000000000124 -2887.48980733305 -0.000000000044 -2887.48980733 9 2.878157204664e+03 -1.130815457758e+04 3.303237996390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218286 IEndB= 218286 NGot= 402653184 MDV= 402517331 LenX= 402517331 LenY= 402451354 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.735638 -100.731526 -100.727373 -100.723024 -88.304252 -18.768751 -18.767322 -10.013985 -10.007129 -10.003243 -9.996508 -9.990521 -9.978655 -9.974381 -9.957832 -9.957229 -9.956584 -9.956154 -9.955024 -9.952923 -9.214565 -9.210398 -9.206218 -9.201976 -7.895687 -7.040351 -7.036624 -7.032920 -7.027984 -7.026768 -7.026063 -7.022391 -7.021602 -7.018163 -7.016888 -7.013958 -7.013425 -5.915344 -5.913899 -5.912892 -0.975106 -0.882295 -0.866032 -0.853639 -0.819673 -0.805423 -0.800892 -0.774351 -0.745712 -0.732147 -0.709496 -0.699145 -0.681533 -0.632094 -0.607539 -0.589948 -0.574721 -0.556879 -0.505846 -0.485764 -0.482033 -0.470451 -0.464229 -0.445124 -0.437084 -0.431218 -0.429815 -0.422718 -0.416309 -0.407862 -0.401334 -0.394474 -0.386637 -0.382994 -0.374184 -0.362572 -0.361454 -0.341916 -0.325820 -0.321388 -0.306613 -0.299128 -0.295401 -0.287174 -0.282330 -0.277637 -0.269857 -0.254753 -0.248781 -0.243864 -0.240375 -0.237505 -0.233468 -0.110012 -0.102310 -0.091972 -0.080096 -0.075080 -0.056706 -0.047156 -0.038671 -0.032407 -0.022248 -0.003941 0.006226 0.049151 0.059558 0.080598 0.088568 0.099380 0.117861 0.121071 0.125579 0.136969 0.138489 0.150424 0.156822 0.180431 0.181999 0.188252 0.195369 0.209806 0.215323 0.230736 0.233563 0.249171 0.249843 0.258534 0.281787 0.292076 0.301863 0.308123 0.316216 0.322968 0.329493 0.332451 0.336724 0.339310 0.344361 0.347827 0.353266 0.360871 0.372447 0.375390 0.382227 0.387598 0.388116 0.400050 0.406431 0.430038 0.437084 0.444255 0.455886 0.468796 0.474992 0.481480 0.492597 0.508067 0.516471 0.520898 0.534204 0.560070 0.569398 0.576097 0.587103 0.599052 0.608901 0.615079 0.631623 0.640104 0.652937 0.664487 0.673387 0.676472 0.683415 0.688753 0.701131 0.709101 0.722446 0.727243 0.746036 0.763299 0.767945 0.778260 0.794959 0.815747 0.819565 0.844841 0.859413 0.884426 0.899479 0.907134 0.916947 0.935294 0.941749 0.951629 0.975943 0.986333 1.002662 1.011746 1.042447 1.066912 1.100391 1.113520 1.133781 1.138371 1.158315 1.165010 1.202587 1.212562 1.229207 1.309762 1.381405 1.416004 1.436124 1.499187 5.078193 5.101425 5.121708 5.838208 5.846291 5.857787 5.866920 5.874979 5.878800 5.880985 5.889188 5.892872 5.900064 5.911021 5.960162 7.381631 8.738995 8.787043 8.836202 8.912588 22.206861 22.377389 22.481294 22.508810 22.524402 22.534230 22.568711 22.617713 22.639699 22.652501 22.662135 22.742779 22.754754 41.419101 41.434810 191.628066 217.632619 217.692498 217.742859 217.827735 137.016845 137.016849 137.016755 137.016863 121.098183 29.119153 29.118857 15.955508 15.955530 15.955261 15.956117 15.953479 15.954031 15.953652 15.954100 15.954425 15.953706 15.954855 15.953899 15.953257 21.398288 21.398300 21.398368 21.398186 18.406824 20.479271 20.478669 20.478148 20.478846 20.497350 20.497872 20.497833 20.498351 20.497914 20.498973 20.497696 20.497965 17.469374 17.474870 17.476437 2.593605 2.844936 1.792479 1.858544 2.411179 2.340041 2.570269 2.590599 1.882806 2.024956 1.829149 2.095390 2.299190 1.951076 1.744549 1.664150 1.963970 1.831309 1.599857 1.459093 1.564592 1.430288 1.551326 1.693195 1.613082 1.755087 1.603204 1.683280 1.989969 1.382502 1.330636 1.507245 1.997657 1.530805 1.621835 1.663973 1.859386 1.722670 1.679682 1.791886 2.252434 2.362227 2.178150 2.408079 2.478532 1.342802 1.742594 2.159406 1.963213 2.118468 1.994574 2.267832 2.359985 2.243113 2.240863 1.679725 1.601991 1.750363 2.880281 2.647746 2.539833 2.737280 2.767880 2.987782 2.591961 1.963133 1.998122 1.217593 1.319227 1.352490 1.238342 1.351035 1.236738 1.630201 1.319205 1.485096 1.186484 1.181372 1.297235 1.428154 1.284956 1.322705 1.583882 1.395193 1.367221 1.510458 1.499922 1.697951 1.482729 1.660779 1.875910 1.522833 1.571043 1.981944 1.699240 1.799734 1.909740 2.185577 1.792513 1.776414 2.118600 2.225739 1.881912 1.777141 1.817324 1.830058 2.037410 2.012377 2.280894 2.334200 2.001156 2.224118 1.947378 2.038579 2.335571 2.350932 2.903347 2.595571 2.374902 2.390270 2.300534 2.417118 2.950451 2.956983 2.792020 2.402933 2.719825 3.099092 2.738507 3.009271 2.849325 2.828064 2.958990 2.883659 2.796255 2.906040 2.749123 2.743905 2.857216 2.697781 2.927587 2.758194 2.635173 2.752057 2.521392 2.852944 2.686334 2.941760 2.837448 2.926302 2.932281 3.022769 2.999141 2.992530 2.989550 2.952636 3.046732 3.071990 3.151132 3.159724 3.080185 3.171210 3.198125 3.287827 2.983530 3.141296 2.965225 3.180781 3.362636 3.601117 3.252829 3.074444 3.656961 3.266860 4.203933 4.724617 13.870888 13.868079 13.843605 16.517164 16.520922 16.517413 16.519182 16.563134 16.550605 16.539350 16.540112 16.562211 16.572593 16.515460 16.501655 29.762445 34.830133 34.870327 34.883133 34.921468 57.406651 57.404317 57.408441 57.394981 57.406677 57.407704 57.404423 57.403205 57.398063 57.393532 57.399100 57.381211 57.388943 105.855790 105.855281 495.402922 561.865464 561.927929 561.988906 562.077741 2.878157204664D+03 PT8628.500S 2017-10-13T19:17:22.000+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 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.122795 0.067656 0.016144 0.010583 1.116840 -0.553980 -0.566309 -0.278559 0.448519 0.396898 -0.181801 -0.339719 -0.863161 -0.185761 -0.225926 -0.420115 -0.250202 -0.182596 -0.212554 -0.210262 0.275533 0.298394 0.291054 0.313811 0.269114 0.317255 0.263701 0.262650 0.00000 -18.76875 -18.76732 -10.01398 -10.00713 -10.00324 -9.99651 -9.99052 -9.97865 -9.97438 -9.95783 -9.95723 -9.95658 -9.95615 -9.95502 -9.95292 -9.21456 -9.21040 -9.20622 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0.10476 -0.08038 0.02861 -0.03306 -0.06373 -0.08396 0.02448 0.05068 0.08817 -0.03557 -0.04920 0.02892 -0.00840 0.00485 -0.00853 -0.02080 -0.06055 0.00335 0.00068 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22396 0.97540 1.00896 1.10311 0.91484 1.79291 1.79588 1.79796 0.22784 0.22732 0.22775 0.80113 0.84213 0.86170 0.74296 0.76803 0.86378 0.74385 1.22399 0.97495 1.00978 1.09552 0.92066 1.78448 1.80108 1.80158 0.22865 0.22719 0.22763 0.69190 0.90530 0.90603 0.59995 0.89390 0.94229 0.74384 1.22401 0.97490 1.00979 1.09013 0.93164 1.79774 1.80127 1.78829 0.22751 0.22773 0.22840 0.86145 0.90080 0.73981 0.84815 0.95040 0.67941 0.74384 1.22401 0.97479 1.01004 1.09216 0.92719 1.79681 1.80109 1.78943 0.22760 0.22780 0.22823 0.84972 0.89837 0.75507 0.83369 0.94219 0.69951 0.74104 1.22737 0.97790 1.00533 1.13019 0.64332 1.79728 1.79638 1.79726 0.20852 0.20988 0.20909 0.70883 0.68469 0.70306 0.35616 0.50099 0.41451 1.13289 0.85888 0.98073 1.02035 0.96918 1.05752 1.22936 0.35496 0.41521 0.50105 1.13287 0.85891 0.97804 1.02388 1.06909 1.22177 0.96687 0.41830 0.50176 0.36035 1.17446 0.81367 0.73180 0.70141 0.89745 0.79943 0.84463 -0.02528 0.04587 0.20647 1.17433 0.81383 0.75073 0.43414 0.89357 0.90489 0.80469 -0.15599 -0.27192 0.21335 1.17432 0.81382 0.74772 0.43234 0.89540 0.81422 0.89957 -0.11284 0.25585 -0.32021 1.17441 0.81388 0.73276 0.74005 0.86479 0.86199 0.82893 0.01650 -0.06306 0.19841 1.17439 0.81395 0.75676 0.54710 0.92167 0.90934 0.77953 0.13382 0.08601 0.22320 1.17433 0.81418 0.73657 0.80021 0.91526 0.96269 0.80089 0.17995 0.22686 0.12810 1.17446 0.81390 0.74248 0.68553 0.79417 0.90795 0.84133 0.00340 -0.06418 0.21564 1.17438 0.81404 0.75613 0.52094 0.89948 0.93969 0.77744 -0.00414 0.14606 0.19048 1.17447 0.81381 0.73757 0.75010 0.89604 0.83402 0.80712 0.09689 0.24784 0.00960 1.17439 0.81389 0.75520 0.54622 0.90146 0.76663 0.94392 -0.01568 0.18927 0.22400 1.17448 0.81397 0.74845 0.65756 0.89624 0.81890 0.82624 -0.00428 0.23604 -0.03772 1.17438 0.81406 0.75348 0.52333 0.89687 0.77833 0.94196 -0.02621 0.21646 0.13429 1.17439 0.81408 0.75471 0.54287 0.95164 0.77318 0.88753 0.15964 0.21114 -0.05379 0.51232 0.21362 0.50294 0.21196 0.50145 0.22124 0.50027 0.20141 0.50918 0.22027 0.50389 0.17531 0.50964 0.22277 0.50951 0.22203 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 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.080478 0.021270 -0.025268 -0.021526 0.888193 -0.520118 -0.531843 -0.189920 0.438373 0.399806 -0.168658 -0.345775 -0.739043 -0.114668 -0.214508 -0.367474 -0.299303 -0.129879 -0.206940 -0.215383 0.274060 0.285094 0.277313 0.298322 0.270550 0.320799 0.267595 0.268454 0.00000 1.44729518e+00 -1.67283794e+00 -1.73674794e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6787 -4.2519 -4.4144 7.1483 -153.7028 -154.3866 -155.3746 9.2663 -5.4839 -9.5563 0.7852 0.1014 -0.8866 9.2663 -5.4839 -9.5563 241.3139 -85.0688 -57.9693 70.8096 -35.5568 -49.9426 61.2256 -15.0405 -47.7223 -1.7317 -6830.0792 -2293.0308 -1868.6632 -258.8222 184.6055 -142.4655 -296.9739 314.6729 -255.2825 -1623.3926 -1437.8638 -730.4027 -59.8020 120.1959 -112.6777 0 -2887.4898073 8.746E-9 2.125E-5 0.5837698,0.0753661,-0.6591359,6.8892526,-4.0771272,-7.1048787 C01 [X(C13H8Cl4O2S1)] 1.4472952 -1.6728379 -1.7367479 @ -0.000016145 0.000013010 0.000005162 -0.000007432 -0.000004002 0.000000351 -0.000020956 -0.000005278 -0.000028962 0.000013748 0.000007656 0.000020365 -0.000074792 -0.000032962 0.000061078 0.000024863 -0.000030145 -0.000001944 -0.000006081 -0.000006516 -0.000023458 0.000010787 0.000075516 0.000005561 0.000000560 -0.000031318 0.000001581 -0.000012019 0.000008735 -0.000024254 0.000008621 -0.000027845 -0.000009251 0.000006763 0.000009176 0.000000944 0.000056674 0.000015520 -0.000075948 0.000001329 0.000006184 -0.000004156 -0.000000368 -0.000003380 0.000001550 0.000025706 0.000005117 0.000047576 0.000012383 0.000004651 0.000019297 -0.000023382 -0.000006008 -0.000009675 0.000012048 -0.000000245 -0.000008011 0.000001733 0.000002222 -0.000006395 0.000002206 0.000000507 -0.000000161 -0.000003708 -0.000001885 0.000013020 -0.000007079 -0.000000087 0.000000552 -0.000003434 0.000002185 0.000009239 -0.000000155 -0.000001230 0.000000421 -0.000002115 -0.000001271 -0.000004017 -0.000001591 -0.000000699 0.000001940 0.000001836 0.000002394 0.000007595 362.01489999999984 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184651 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4978.inp" -scrdir="/scratch/" chk=000184651-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 000184651 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000253 0.000054 0.107653 0.022805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.381527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.2696541426 256 572 256 93 93 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 28 28 28 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 0 0 362.01489999999984 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211991 0.000000 6.724350 6.817347 0.000000 8.160784 9.438181 6.420857 0.000000 3.383502 5.741660 4.962085 5.587790 0.000000 2.962466 5.801269 6.011579 7.128458 1.627738 0.000000 4.217675 6.592003 5.868680 4.504123 1.633367 2.826293 0.000000 2.830059 4.116205 4.174266 5.896897 1.972003 2.960475 2.916965 0.000000 4.149137 4.646511 3.169515 5.299010 2.929121 4.197167 3.578984 1.419562 0.000000 5.406763 6.135264 2.820475 4.114701 3.274835 4.790346 3.545341 2.591517 1.499016 0.000000 1.799870 2.814302 5.132754 7.112063 2.941960 3.311215 3.878313 1.414831 2.476016 3.876663 0.000000 4.622912 4.078440 3.339413 6.181327 4.249504 5.337621 4.902758 2.430811 1.420491 2.488739 2.827086 0.000000 5.024234 6.986418 4.004236 5.554517 1.925899 2.792557 2.909827 3.093959 3.393874 3.138494 4.288872 4.710285 0.000000 2.771694 1.806897 5.211650 7.767933 4.259785 4.686547 5.123685 2.433830 2.840438 4.332362 1.416963 2.430306 5.379018 0.000000 4.093025 2.763636 4.424530 7.371052 4.782263 5.541481 5.551508 2.812943 2.463224 3.798229 2.455259 1.404183 5.552450 1.407037 0.000000 6.522185 7.038420 1.826356 4.596027 4.252457 5.649975 4.688899 3.707411 2.560765 1.418838 4.948852 3.176995 3.467675 5.264733 4.536349 0.000000 5.854481 6.893659 4.127730 2.783397 3.500188 5.126560 3.082771 3.274048 2.524161 1.422976 4.544691 3.518948 3.613892 5.141930 4.734427 2.430689 0.000000 7.215262 8.273871 4.606447 1.814565 4.579919 6.187771 3.987486 4.629204 3.813935 2.449216 5.936885 4.699453 4.283400 6.514535 5.999131 2.781474 1.406637 0.000000 7.774289 8.405052 2.772178 4.096603 5.187100 6.634225 5.335773 4.958507 3.857663 2.476130 6.262685 4.468638 4.172735 6.624141 5.859456 1.407693 2.831749 2.426315 0.000000 8.086364 8.963243 4.097625 2.784722 5.335322 6.881871 5.046644 5.344566 4.357867 2.862629 6.691001 5.108811 4.549613 7.171477 6.497066 2.436220 2.462391 1.408750 1.412223 0.000000 5.714818 4.927680 3.118432 6.125159 5.098923 6.294407 5.632533 3.422177 2.171643 2.656833 3.920342 1.093617 5.295790 3.420284 2.165350 2.978373 3.659031 4.603050 4.105810 4.810096 0.000000 5.740491 7.524909 3.821150 4.609744 2.496808 3.698821 2.937202 3.470177 3.400967 2.670493 4.818800 4.727135 1.094957 5.812738 5.777354 2.878737 2.915621 3.325975 3.309324 3.524741 5.134821 0.000000 5.012800 6.603729 3.293064 6.261008 2.486244 3.124513 3.768407 3.044102 3.222495 3.179056 4.118282 4.343871 1.098815 5.031765 5.123654 3.264965 4.040236 4.781540 4.160902 4.856117 4.904105 1.833443 0.000000 5.423694 7.700226 4.950051 6.154314 2.406907 2.734628 3.269398 3.955818 4.444685 4.211498 5.010791 5.763158 1.099388 6.201272 6.518374 4.492679 4.536908 5.080216 5.048850 5.332543 6.384830 1.829502 1.822124 0.000000 4.936366 2.869957 4.969103 8.146965 5.874780 6.592160 6.618222 3.906076 3.455217 4.663727 3.440759 2.176501 6.584322 2.166308 1.093217 5.249687 5.596675 6.785442 6.517467 7.204675 2.505024 6.779706 6.090538 7.560914 0.000000 5.341287 6.561287 4.999019 2.913657 3.296758 4.868993 2.536280 3.114753 2.726251 2.180411 4.225425 3.720922 3.953706 4.911052 4.715589 3.425700 1.092419 2.175260 3.924082 3.448650 4.055718 3.434685 4.496406 4.786719 5.610138 0.000000 8.641226 9.149635 2.879094 4.963429 6.061558 7.415176 6.325766 5.842278 4.732039 3.460280 7.110327 5.208508 4.823726 7.401798 6.568132 2.173470 3.924905 3.423295 1.093255 2.178882 4.738537 4.013696 4.674880 5.616135 7.141047 5.017227 0.000000 9.138176 10.048007 4.952725 2.921713 6.289669 7.810738 5.890120 6.420941 5.450679 3.955922 7.774614 6.166757 5.402098 8.259713 7.559616 3.431457 3.451623 2.181683 2.180938 1.093310 5.797189 4.333702 5.751598 6.071665 8.231095 4.349077 2.518558 0.000000 C13H8Cl4O2S 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 0 0 362.01489999999984 AuxInfo=1/0/N:13,20,12,19,15,17,18,9,10,16,14,11,8,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s9;s1s8;s9;s5;s2s11;s12s14;s3s10;s10;s4s17;s16;s18s19;s12;s13;s13;s13;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174317 0.1462667 0.1275627 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= 12246 NPrTT= 59092 LenC2= 10179 LenP2D= 30855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.85293450968 -2885.52382647671 1.329108032975 -2886.77475176369 -1.250925286980 -2886.37053202396 0.404219739730 -2887.44114129126 -1.070609267297 -2887.28161693316 0.159524358100 -2887.47119190185 -0.189574968694 -2887.48725593157 -0.016064029720 -2887.48932659352 -0.002070661949 -2887.48957497658 -0.000248383059 -2887.48960355027 -0.000028573691 -2887.48961393897 -0.000010388698 -2887.48961623004 -0.000002291068 -2887.48977561186 -0.000159381827 -2887.48977801977 -0.000002407911 -2887.48977500520 0.000003014571 -2887.48977844045 -0.000003435251 -2887.48977852632 -0.000000085864 -2887.48977854013 -0.000000013816 -2887.48977854108 -0.000000000944 -2887.48977854124 -0.000000000160 -2887.48977854116 0.000000000075 -2887.48977854 22 2.878157162056e+03 -1.130815416908e+04 3.303237574339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218698 IEndB= 218698 NGot= 402653184 MDV= 402516919 LenX= 402516919 LenY= 402450942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.74D-14 1.15D-09 XBig12= 6.29D+02 6.90D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 1.97D+02 2.43D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 1.39D+00 1.33D-01. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 2.27D-03 3.58D-03. 82 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 7.71D-07 6.36D-05. 18 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 1.35D-10 9.62D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 3.57D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.098 -9.657 201.574 2.636 6.228 152.342 551.181 -9.446 433.295 -25.167 35.816 310.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3411.400S 2017-10-13T19:31:44.000+02:00 -100.73564 -100.73152 -100.72738 -100.72304 -88.30425 -18.76877 -18.76733 -10.01398 -10.00713 -10.00325 -9.99651 -9.99051 -9.97865 -9.97438 -9.95783 -9.95723 -9.95658 -9.95616 -9.95502 -9.95292 -9.21457 -9.21040 -9.20622 -9.20199 -7.89569 -7.04035 -7.03662 -7.03292 -7.02800 -7.02677 -7.02607 -7.02239 -7.02160 -7.01817 -7.01689 -7.01398 -7.01345 -5.91535 -5.91390 -5.91289 -0.97511 -0.88230 -0.86603 -0.85364 -0.81968 -0.80542 -0.80089 -0.77435 -0.74571 -0.73215 -0.70950 -0.69915 -0.68153 -0.63210 -0.60754 -0.58995 -0.57472 -0.55688 -0.50585 -0.48576 -0.48203 -0.47045 -0.46423 -0.44513 -0.43709 -0.43122 -0.42981 -0.42272 -0.41631 -0.40787 -0.40133 -0.39448 -0.38664 -0.38300 -0.37419 -0.36257 -0.36146 -0.34192 -0.32582 -0.32139 -0.30661 -0.29913 -0.29541 -0.28718 -0.28232 -0.27763 -0.26986 -0.25476 -0.24878 -0.24387 -0.24038 -0.23751 -0.23347 -0.11001 -0.10231 -0.09197 -0.08010 -0.07508 -0.05671 -0.04716 -0.03867 -0.03241 -0.02225 -0.00395 0.00622 0.04915 0.05956 0.08059 0.08857 0.09938 0.11786 0.12107 0.12557 0.13697 0.13848 0.15043 0.15685 0.18042 0.18200 0.18826 0.19538 0.20981 0.21534 0.23075 0.23357 0.24918 0.24987 0.25857 0.28178 0.29206 0.30186 0.30813 0.31623 0.32297 0.32949 0.33246 0.33674 0.33931 0.34438 0.34785 0.35326 0.36087 0.37247 0.37542 0.38224 0.38762 0.38812 0.40001 0.40642 0.43003 0.43709 0.44427 0.45589 0.46879 0.47501 0.48149 0.49260 0.50807 0.51646 0.52091 0.53420 0.56008 0.56940 0.57609 0.58709 0.59905 0.60890 0.61506 0.63160 0.64012 0.65292 0.66448 0.67337 0.67646 0.68343 0.68875 0.70114 0.70909 0.72246 0.72720 0.74599 0.76331 0.76794 0.77823 0.79495 0.81574 0.81956 0.84484 0.85942 0.88443 0.89948 0.90713 0.91694 0.93529 0.94175 0.95162 0.97593 0.98633 1.00265 1.01177 1.04245 1.06689 1.10035 1.11353 1.13379 1.13839 1.15830 1.16503 1.20261 1.21256 1.22923 1.30980 1.38139 1.41601 1.43611 1.49919 5.07817 5.10142 5.12169 5.83821 5.84630 5.85781 5.86695 5.87498 5.87880 5.88099 5.88921 5.89287 5.90006 5.91106 5.96018 7.38162 8.73899 8.78704 8.83621 8.91259 22.20686 22.37739 22.48129 22.50881 22.52440 22.53423 22.56871 22.61771 22.63970 22.65250 22.66214 22.74278 22.75476 41.41909 41.43480 191.62806 217.63262 217.69249 217.74285 217.82773 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 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.080463 0.021250 -0.025246 -0.021509 0.888076 -0.520126 -0.531818 -0.189752 0.438400 0.399828 -0.168604 -0.345890 -0.739074 -0.114654 -0.214537 -0.367466 -0.299147 -0.130013 -0.206914 -0.215401 0.274074 0.285111 0.277318 0.298318 0.270543 0.320703 0.267604 0.268462 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 17 18 19 20 Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.080463 0.021250 -0.025246 -0.021509 0.888076 -0.520126 -0.531818 -0.189752 0.438400 0.399828 -0.168604 -0.071817 0.121673 -0.114654 0.056006 -0.367466 0.021556 -0.130013 0.060691 0.053061 0.00000 1.41184549e+00 2.42037706e+00 2.39028033e-01 2.89097999e+02 -9.65703094e+00 2.01574328e+02 2.63592871e+00 6.22833676e+00 1.52341818e+02 -9.2950 -1.0422 -0.0013 0.0011 0.0017 6.1794 25.0796 31.5106 38.3569 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 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|A|A|A|A|A|A 25.0491 31.4600 38.3261 57.6102 60.9655 89.7988 123.5768 131.3373 136.5856 154.1363 174.1802 181.6113 200.3611 218.2878 235.6943 260.8486 265.8968 275.4676 301.2841 307.7580 313.4545 336.3911 367.0563 397.7014 417.9829 441.0390 465.3053 501.5783 507.8462 526.9879 567.1074 587.3505 607.2002 650.1631 693.5148 713.6155 725.7079 738.9885 795.6406 815.0237 823.4095 831.9223 881.6607 891.0032 949.0486 961.0659 968.1261 992.7127 994.0724 1014.8609 1070.9376 1088.6623 1133.5746 1147.5782 1162.1143 1246.4717 1278.2256 1293.6077 1312.5393 1346.1276 1354.6875 1375.8207 1407.1740 1417.6429 1421.4579 1460.6899 1533.4786 1555.7552 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