Gaussian 09 GINC-KIMIK2035 CBGUSER 000252306 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.66659999999985 0 1 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1631.inp" -scrdir="/scratch/" chk=000252306.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252306 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 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 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 2 3 3 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 16 5 7 5 9 9 6 19 10 11 8 12 9 13 16 20 17 21 14 22 15 23 15 24 25 18 18 26 27 1.7261 1.8364 1.7561 1.4304 1.3974 1.205 1.498 1.1128 1.4042 1.4023 1.4002 1.3938 1.4807 1.4052 1.3948 1.0903 1.3987 1.0949 1.3998 1.091 1.3969 1.0943 1.3999 1.0913 1.0901 1.398 1.3975 1.0907 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 3 3 6 5 5 10 2 2 8 7 7 9 3 3 4 6 6 16 6 6 17 7 7 14 8 8 15 12 12 15 13 13 14 1 1 10 11 11 18 16 16 17 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 3 6 19 6 19 19 10 11 11 8 12 12 9 13 13 4 8 8 16 20 20 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 10 18 18 18 26 26 17 27 27 98.4661 121.8416 109.1576 105.9004 111.5608 107.854 107.9748 114.2544 118.8946 120.7386 120.3667 119.0241 119.4126 121.554 122.6823 119.0002 118.2285 113.2486 119.726 127.0178 118.2843 121.2731 120.442 120.0465 119.4017 120.549 118.8723 120.9028 120.2242 119.9519 119.4478 120.5966 120.417 119.6891 119.8935 120.1942 119.8316 119.9724 118.7854 118.8936 122.3209 120.4105 119.7657 119.8238 118.5701 120.5832 120.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 7 7 7 5 5 9 9 9 5 5 2 2 3 3 19 19 5 5 11 11 5 5 10 10 2 2 12 12 2 2 8 8 7 7 13 13 7 7 9 9 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 12 12 24 24 1 1 10 10 11 11 26 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 7 7 5 5 5 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 6 19 8 12 2 6 19 4 8 10 11 10 11 10 11 16 20 16 20 17 21 17 21 9 13 9 13 14 22 14 22 3 4 3 4 15 23 15 23 1 18 1 18 18 26 18 26 15 24 15 24 14 25 14 25 13 25 13 25 17 27 17 27 16 27 16 27 56.3158 172.1931 -62.9291 -32.3938 148.6954 -49.2467 -163.8671 72.2001 -173.1572 7.7777 82.9734 -96.9165 -160.2672 19.8429 -40.2189 139.8911 -179.6012 0.1299 0.2891 -179.9798 179.8391 -0.7764 -0.0492 179.3353 -3.4192 -179.9242 175.4673 -1.0377 179.5813 -0.7213 0.699 -179.6036 23.1721 -155.752 -160.2973 20.7786 0.4267 179.7356 -176.2347 3.0742 179.8129 -0.2869 0.0795 179.9797 -0.2065 179.8128 -179.5839 0.4354 0.2508 -179.9949 -179.4488 0.3055 0.4995 -179.9834 -178.8013 0.7158 -0.8465 179.6372 179.3997 -0.1166 179.9387 0.0102 0.0386 -179.8899 0.2113 -179.8604 -179.808 0.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7778 LenP2D= 24988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.39D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00817 0.01494 0.01562 0.01679 0.01815 0.01930 0.02056 0.02071 0.02084 0.02092 0.02095 0.02101 0.02110 0.02114 0.02116 0.02117 0.02121 0.02128 0.02137 0.02139 0.05113 0.06641 0.07395 0.09916 0.15116 0.15993 0.15997 0.15998 0.16000 0.16001 0.16003 0.16029 0.16063 0.18821 0.21011 0.21788 0.22014 0.22040 0.22744 0.23484 0.23741 0.24479 0.24783 0.25001 0.25319 0.26233 0.27852 0.31030 0.32344 0.34034 0.34230 0.34335 0.34665 0.34704 0.34737 0.34743 0.34804 0.34856 0.35070 0.37964 0.40664 0.41634 0.41716 0.41946 0.43145 0.45074 0.45332 0.45473 0.45728 0.46016 0.46115 0.46513 0.48507 1.00599 RFO step: Lambda=-2.89267792D-07. 1 2 0.00085602 0.00000059 0.00000153 0.00000150 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 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 D68 3.44742 3.62905 3.45711 2.76146 2.68964 2.35457 2.84882 2.08823 2.67900 2.67461 2.69565 2.67322 2.82656 2.68861 2.65601 2.06906 2.66824 2.06514 2.66550 2.06894 2.65665 2.06875 2.67736 2.06986 2.06810 2.66167 2.67189 2.06891 2.06677 1.63080 2.07842 1.92044 1.92148 1.83212 1.90833 1.91366 1.96662 2.07123 2.11507 2.09680 2.11429 2.07296 2.09555 2.17114 2.07587 2.03295 2.04581 2.06751 2.16915 2.07312 2.11009 2.09995 2.09039 2.08126 2.11137 2.09635 2.08803 2.09867 2.11048 2.05568 2.11677 2.10020 2.08551 2.09744 2.08762 2.09641 2.09911 2.07265 2.07775 2.13278 2.10861 2.09287 2.08170 2.06466 2.10407 2.11446 1.02717 3.13167 -1.03057 -0.51166 2.65959 -1.05132 3.11948 0.95530 -2.85627 0.32418 1.41308 -1.71400 -2.75834 0.39776 -0.62563 2.53048 -3.12071 0.01417 0.00653 3.14141 3.12432 -0.03701 -0.00254 3.11931 -0.08420 -3.13626 3.02734 -0.02471 3.13154 -0.02787 0.01929 -3.14013 0.31559 -2.78417 -2.91353 0.26989 0.00995 3.12761 -3.04912 0.06854 -3.14143 -0.00543 0.00683 -3.14035 -0.00277 3.13593 -3.12428 0.01442 0.00124 3.13361 -3.12242 0.00995 0.01031 -3.14134 -3.10652 0.02503 -0.01603 3.13563 3.13485 0.00332 3.13623 -0.00082 0.00024 -3.13681 0.00391 3.14093 -3.13481 0.00221 0.00001 0.00006 0.00002 -0.00011 0.00023 0.00013 0.00008 -0.00001 -0.00005 0.00001 0.00001 0.00006 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00005 0.00001 -0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00003 0.00004 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00008 0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00027 0.00008 -0.00031 -0.00032 0.00040 0.00000 -0.00003 0.00003 -0.00005 -0.00001 0.00011 0.00015 -0.00004 0.00002 0.00009 0.00005 0.00003 0.00003 -0.00004 0.00004 0.00000 0.00001 0.00010 0.00001 0.00000 0.00009 0.00001 0.00001 0.00003 -0.00018 -0.00030 0.00018 -0.00020 0.00007 -0.00027 0.00031 -0.00007 0.00001 -0.00013 0.00012 0.00030 -0.00010 -0.00021 0.00001 0.00008 -0.00010 -0.00004 -0.00015 0.00017 0.00009 0.00000 -0.00009 -0.00013 0.00003 0.00010 0.00013 -0.00010 -0.00003 0.00007 -0.00008 0.00001 0.00002 -0.00004 0.00003 -0.00009 0.00004 0.00006 0.00011 0.00013 -0.00024 0.00001 0.00001 -0.00002 0.00015 -0.00011 -0.00005 0.00001 -0.00034 -0.00048 0.00044 0.00056 -0.00079 -0.00049 -0.00044 0.00081 0.00114 0.00026 0.00012 0.00018 0.00004 0.00034 0.00021 0.00012 0.00010 0.00025 0.00023 -0.00004 -0.00002 -0.00017 -0.00016 0.00001 0.00006 -0.00011 -0.00006 -0.00015 -0.00019 -0.00004 -0.00008 -0.00088 -0.00052 -0.00091 -0.00055 0.00007 0.00003 0.00011 0.00007 -0.00012 -0.00014 -0.00010 -0.00011 -0.00003 0.00004 -0.00004 0.00002 0.00013 0.00004 0.00018 0.00008 0.00002 0.00001 0.00006 0.00005 -0.00012 -0.00011 -0.00003 -0.00001 -0.00007 0.00002 -0.00006 0.00003 0.00014 0.00005 0.00008 -0.00002 0.00004 0.00032 0.00007 -0.00027 0.00049 0.00007 0.00031 -0.00005 -0.00009 0.00004 -0.00002 0.00008 -0.00006 0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00009 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00001 0.00002 0.00000 -0.00026 0.00003 0.00020 -0.00054 0.00031 0.00006 -0.00008 -0.00007 0.00007 0.00000 0.00007 0.00010 -0.00017 0.00002 0.00003 -0.00004 -0.00034 0.00010 0.00025 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00016 -0.00015 -0.00001 0.00009 -0.00017 0.00008 -0.00002 -0.00004 0.00006 -0.00008 0.00005 0.00003 0.00002 0.00003 -0.00004 0.00002 0.00010 -0.00012 0.00002 0.00002 -0.00004 0.00003 0.00056 0.00025 0.00020 0.00026 -0.00037 -0.00084 -0.00098 0.00068 0.00070 -0.00003 0.00032 0.00033 0.00069 0.00057 0.00092 0.00013 0.00029 -0.00022 -0.00005 -0.00021 -0.00028 0.00014 0.00007 0.00011 0.00007 0.00006 0.00001 0.00004 -0.00017 0.00010 -0.00011 -0.00057 -0.00053 -0.00052 -0.00049 -0.00001 0.00000 -0.00005 -0.00005 0.00015 0.00009 -0.00001 -0.00007 0.00006 -0.00008 0.00013 -0.00001 -0.00022 -0.00008 0.00000 0.00014 -0.00010 -0.00009 -0.00011 -0.00009 0.00022 0.00020 0.00008 0.00006 0.00004 -0.00010 0.00010 -0.00004 -0.00018 -0.00003 -0.00004 0.00011 -0.00023 0.00040 -0.00025 -0.00058 0.00089 0.00007 0.00028 -0.00002 -0.00015 0.00003 0.00009 0.00023 -0.00010 0.00006 0.00011 0.00007 0.00004 -0.00002 -0.00013 0.00005 -0.00005 0.00001 0.00010 0.00002 -0.00002 0.00008 -0.00007 0.00002 0.00005 -0.00017 -0.00056 0.00021 0.00000 -0.00048 0.00004 0.00037 -0.00015 -0.00006 -0.00006 0.00012 0.00037 0.00000 -0.00038 0.00004 0.00011 -0.00014 -0.00038 -0.00004 0.00041 0.00012 -0.00002 -0.00010 -0.00016 0.00002 0.00014 0.00029 -0.00025 -0.00004 0.00016 -0.00025 0.00009 0.00000 -0.00008 0.00008 -0.00018 0.00009 0.00009 0.00013 0.00016 -0.00029 0.00003 0.00011 -0.00014 0.00018 -0.00009 -0.00009 0.00004 0.00023 -0.00023 0.00063 0.00081 -0.00116 -0.00132 -0.00141 0.00149 0.00184 0.00023 0.00044 0.00052 0.00073 0.00092 0.00113 0.00025 0.00039 0.00004 0.00018 -0.00025 -0.00030 -0.00003 -0.00008 0.00013 0.00013 -0.00005 -0.00005 -0.00011 -0.00036 0.00006 -0.00019 -0.00145 -0.00105 -0.00144 -0.00104 0.00006 0.00003 0.00006 0.00002 0.00003 -0.00004 -0.00011 -0.00018 0.00003 -0.00004 0.00008 0.00001 -0.00008 -0.00004 0.00017 0.00022 -0.00008 -0.00008 -0.00004 -0.00004 0.00009 0.00009 0.00005 0.00005 -0.00003 -0.00008 0.00004 -0.00001 -0.00003 0.00002 0.00004 0.00009 3.44719 3.62944 3.45686 2.76088 2.69053 2.35464 2.84910 2.08821 2.67886 2.67464 2.69574 2.67345 2.82646 2.68867 2.65613 2.06913 2.66828 2.06512 2.66537 2.06900 2.65660 2.06875 2.67747 2.06988 2.06808 2.66175 2.67183 2.06893 2.06682 1.63063 2.07786 1.92065 1.92148 1.83164 1.90837 1.91403 1.96647 2.07116 2.11501 2.09692 2.11467 2.07296 2.09517 2.17117 2.07597 2.03281 2.04543 2.06747 2.16956 2.07324 2.11007 2.09986 2.09023 2.08128 2.11151 2.09664 2.08778 2.09862 2.11064 2.05543 2.11686 2.10020 2.08543 2.09752 2.08744 2.09650 2.09920 2.07277 2.07791 2.13249 2.10864 2.09298 2.08156 2.06483 2.10398 2.11436 1.02721 3.13189 -1.03080 -0.51103 2.66041 -1.05248 3.11815 0.95389 -2.85478 0.32602 1.41331 -1.71356 -2.75783 0.39849 -0.62471 2.53161 -3.12046 0.01456 0.00656 3.14159 3.12408 -0.03731 -0.00257 3.11923 -0.08408 -3.13613 3.02729 -0.02476 3.13144 -0.02823 0.01935 -3.14032 0.31415 -2.78523 -2.91497 0.26884 0.01001 3.12764 -3.04907 0.06857 -3.14141 -0.00547 0.00672 -3.14053 -0.00274 3.13589 -3.12419 0.01443 0.00115 3.13357 -3.12225 0.01017 0.01023 -3.14141 -3.10656 0.02499 -0.01593 3.13573 3.13490 0.00337 3.13620 -0.00090 0.00028 -3.13682 0.00387 3.14095 -3.13477 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000033 0.005308 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435234e-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 R27 R28 R29 1 2 2 3 3 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 16 5 7 5 9 9 6 19 10 11 8 12 9 13 16 20 17 21 14 22 15 23 15 24 25 18 18 26 27 1.8243 1.9204 1.8294 1.4613 1.4233 1.246 1.5075 1.105 1.4177 1.4153 1.4265 1.4146 1.4958 1.4227 1.4055 1.0949 1.412 1.0928 1.4105 1.0948 1.4058 1.0947 1.4168 1.0953 1.0944 1.4085 1.4139 1.0948 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 2 2 2 3 3 6 5 5 10 2 2 8 7 7 9 3 3 4 6 6 16 6 6 17 7 7 14 8 8 15 12 12 15 13 13 14 1 1 10 11 11 18 16 16 17 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 3 6 19 6 19 19 10 11 11 8 12 12 9 13 13 4 8 8 16 20 20 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 10 18 18 18 26 26 17 27 27 93.4381 119.0847 110.0332 110.0928 104.9729 109.3394 109.6449 112.6789 118.6726 121.1845 120.1377 121.1401 118.7718 120.0662 124.397 118.9383 116.4794 117.2164 118.4596 124.2831 118.781 120.8995 120.3184 119.7706 119.2472 120.9724 120.1121 119.6352 120.2448 120.9215 117.7817 121.2822 120.3324 119.4909 120.1745 119.6119 120.1156 120.2699 118.7538 119.0463 122.1991 120.8143 119.9128 119.2727 118.296 120.5541 121.1494 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 7 7 7 5 5 9 9 9 5 5 2 2 3 3 19 19 5 5 11 11 5 5 10 10 2 2 12 12 2 2 8 8 7 7 13 13 7 7 9 9 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 12 12 24 24 1 1 10 10 11 11 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 7 7 5 5 5 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 3 6 19 8 12 2 6 19 4 8 10 11 10 11 10 11 16 20 16 20 17 21 17 21 9 13 9 13 14 22 14 22 3 4 3 4 15 23 15 23 1 18 1 18 18 26 18 26 15 24 15 24 14 25 14 25 13 25 13 25 17 27 17 27 16 27 16 58.8528 179.4312 -59.0475 -29.3162 152.3835 -60.2359 178.7328 54.7349 -163.6522 18.5744 80.9634 -98.2049 -158.0415 22.7902 -35.8458 144.9859 -178.8033 0.812 0.374 179.9893 179.0106 -2.1203 -0.1457 178.7234 -4.8245 -179.6945 173.4541 -1.4159 179.4242 -1.5969 1.1051 -179.916 18.0821 -159.5214 -166.9332 15.4633 0.5699 179.1991 -174.702 3.9272 -179.9909 -0.3111 0.3915 -179.9287 -0.1586 179.6755 -179.0078 0.8264 0.0709 179.5428 -178.9017 0.5702 0.5907 -179.9852 -177.9903 1.4338 -0.9182 179.6586 179.6135 0.1903 179.6929 -0.047 0.014 -179.7259 0.2238 179.9621 -179.6114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.66659999999985 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.788672 0.000000 6.309821 2.672516 0.000000 8.473830 4.212764 2.175750 0.000000 5.187741 1.836413 1.430354 3.503994 0.000000 3.989862 2.669042 2.367236 4.525038 1.498009 0.000000 7.363412 1.756097 2.969053 3.627319 2.721371 4.040781 0.000000 7.999180 2.725892 2.489435 2.406866 2.892072 4.315653 1.400214 0.000000 7.607024 3.066592 1.397384 1.204966 2.471349 3.687085 2.528309 1.480744 0.000000 2.691367 3.358581 3.654416 5.828852 2.499759 1.404238 4.844489 5.343999 4.920773 0.000000 4.500224 3.531507 2.694293 4.558287 2.521484 1.402304 4.849781 4.931471 4.007706 2.435015 0.000000 8.182550 2.725877 4.357866 4.812331 3.986352 5.242283 1.393754 2.438371 3.807220 5.848408 6.127188 0.000000 9.323087 4.030933 3.726974 2.910840 4.236368 5.687291 2.417252 1.405226 2.477020 6.683515 6.286014 2.811229 0.000000 9.476139 4.023658 5.153795 5.069313 5.038179 6.409897 2.405409 2.802613 4.281024 7.086724 7.251041 1.399778 2.424507 0.000000 9.985002 4.537640 4.901613 4.289912 5.138052 6.595677 2.781566 2.426150 3.765032 7.443886 7.319195 2.429687 1.396926 1.399920 0.000000 1.726091 4.543131 4.746364 6.887022 3.772128 2.402815 6.135033 6.630591 6.085141 1.394795 2.774136 7.131836 7.995277 8.408701 8.785811 0.000000 3.988939 4.687250 4.079567 5.877614 3.803744 2.426292 6.152783 6.319993 5.396976 2.812515 1.398680 7.371709 7.681669 8.557210 8.692635 2.403344 0.000000 2.695531 5.118460 4.943762 6.934994 4.306177 2.808215 6.716613 7.070088 6.309914 2.446451 2.426520 7.824097 8.454397 9.085512 9.362307 1.398040 1.397459 0.000000 5.291147 2.472357 2.065547 3.859830 1.112755 2.202670 2.953188 3.059025 2.840118 2.751731 3.389886 4.058514 4.219430 4.984850 5.048383 4.106265 4.567137 4.867596 0.000000 2.836812 3.389155 4.056432 6.180566 2.720691 2.179503 4.721964 5.345934 5.170076 1.090304 3.430035 5.551311 6.602166 6.765187 7.217512 2.162231 3.902724 3.429555 2.600259 0.000000 5.595033 3.666825 2.326081 3.796902 2.726018 2.161642 4.702383 4.551292 3.456436 3.421968 1.094873 6.036493 5.831048 7.039176 6.954084 3.868944 2.170662 3.421034 3.677351 4.330190 0.000000 7.968960 2.878405 5.025244 5.756390 4.401514 5.466681 2.166737 3.428248 4.691975 5.867889 6.409245 1.091007 3.902230 2.164990 3.418435 7.077693 7.539370 7.845045 4.497504 5.490198 6.456552 0.000000 9.946114 4.890093 4.016331 2.641670 4.794663 6.201384 3.408347 2.164270 2.667548 7.278629 6.668011 3.905431 1.094275 3.419796 2.169090 8.556987 8.061266 8.924487 4.753554 7.268050 6.100871 4.996437 0.000000 10.206267 4.885257 6.224995 6.138994 6.023577 7.356089 3.395899 3.893947 5.371983 7.934252 8.237052 2.159556 3.411897 1.091347 2.161872 9.242264 9.511025 9.975717 5.929932 7.534234 8.064344 2.489523 4.319991 0.000000 11.033005 5.627746 5.849987 4.970627 6.169817 7.640592 3.871666 3.413689 4.632881 8.493774 8.341840 3.415872 2.157494 2.161689 1.090108 9.844172 9.725203 10.418931 6.022558 8.244609 7.930515 4.316455 2.496210 2.488435 0.000000 4.853571 5.509723 4.704945 6.242016 4.678469 3.413219 6.903606 6.968878 5.936249 3.903184 2.158840 8.147195 8.292332 9.292895 9.357984 3.395673 1.090682 2.158364 5.498976 4.993401 2.496663 8.352830 8.591972 10.263478 10.366519 0.000000 2.844920 6.151716 6.002591 7.945277 5.396119 3.898197 7.780274 8.150320 7.367557 3.429766 3.418676 8.862329 9.536199 10.142694 10.442511 2.166417 2.168671 1.090027 5.936157 4.322225 4.328008 8.834418 9.996225 11.016363 11.501734 2.498817 0.000000 0.8512426 0.1731520 0.1514629 -10.01000 -9.96897 -9.96235 -9.94672 -9.93799 -9.93477 -9.93392 -9.93296 -9.92734 -9.92702 -9.92344 -9.92116 -9.91584 -9.19285 -7.71468 -7.01813 -7.00476 -7.00416 -5.73750 -5.73245 -5.72363 -1.04139 -0.96841 -0.83903 -0.82918 -0.79220 -0.76398 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0.63209 2.16558 -0.51592 -0.00752 2.92826 -0.58341 -1.02671 0.87105 -0.29684 -2.33486 0.04214 0.09488 -0.01783 0.04896 0.04074 0.00133 0.03290 0.09805 0.02553 -0.28138 -0.05796 -0.09368 0.04664 0.10098 -0.02961 0.00928 -0.00166 -0.12808 0.02925 0.00271 0.01210 0.01732 0.00711 -0.06032 0.00368 -0.00676 0.00668 -0.05771 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 O 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 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 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 27 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 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 O 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 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 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|27 H 1S|2S 0.74381 1.22405 0.97433 1.00996 1.08704 0.92608 1.79571 1.79281 1.80051 0.22743 0.22779 0.22753 0.83908 0.80073 0.89469 0.78860 0.73891 0.91534 0.74105 1.22732 0.97801 1.00705 1.08056 0.86326 1.79081 1.80490 1.80134 0.21180 0.20926 0.21028 0.60653 0.79042 0.74019 0.30474 0.69540 0.63438 1.13234 0.85926 0.94741 0.88924 1.06713 1.10195 1.27653 0.24123 0.24569 0.45298 1.13246 0.85918 0.97597 0.83978 1.30270 1.09530 1.00711 0.42705 0.19576 0.34415 1.17440 0.81394 0.72953 0.82213 0.90551 0.73611 0.93369 0.07273 0.09246 0.27308 1.17433 0.81393 0.75501 0.37492 0.87971 0.89888 0.83627 -0.19995 -0.07622 0.06187 1.17431 0.81381 0.74159 0.66416 0.88346 0.93355 0.81467 0.02331 0.08791 0.19332 1.17424 0.81392 0.75080 0.39745 0.91595 0.89108 0.84356 -0.10511 -0.13499 0.16322 1.17450 0.81384 0.80271 0.18991 0.81556 0.92275 0.75786 0.10139 0.08905 0.15297 1.17432 0.81400 0.74799 0.53473 0.90434 0.90122 0.83574 0.00510 0.21136 0.23598 1.17435 0.81401 0.75212 0.55986 0.93301 0.89044 0.80375 0.06441 0.18521 0.18443 1.17434 0.81405 0.75307 0.52244 0.91537 0.92372 0.79476 -0.01525 0.16445 0.22474 1.17439 0.81398 0.75718 0.55699 0.90712 0.94516 0.76101 0.04946 0.17221 0.21409 1.17442 0.81411 0.76089 0.51501 0.92431 0.92442 0.75954 0.05406 0.08721 0.19762 1.17437 0.81415 0.75523 0.51490 0.94205 0.90195 0.78310 0.15499 -0.02768 0.21586 1.17438 0.81395 0.75459 0.60217 0.89742 0.84254 0.85812 -0.00919 0.02718 0.16481 1.17439 0.81410 0.75730 0.50924 0.91995 0.88735 0.81236 -0.02904 0.13922 0.20996 1.17436 0.81406 0.75384 0.51969 0.94868 0.86683 0.81274 0.16603 0.03023 0.14282 0.50749 0.18558 0.51330 0.21937 0.50924 0.20885 0.51449 0.22594 0.51097 0.21315 0.51654 0.24031 0.51658 0.23946 0.51659 0.24326 0.51348 0.22715 -1.9630 2.7835 0.1452 3.4091 -101.3335 -123.7766 -117.2889 -15.0565 -5.9020 2.0204 12.7995 -9.6436 -3.1559 -15.0565 -5.9020 2.0204 -181.5386 -28.8459 9.4581 -35.1242 -31.2931 -15.8214 -27.9246 -28.6208 -10.2027 17.4342 -6639.7059 -1462.5470 -367.7244 -451.9939 -265.6329 -323.8943 -27.3720 -56.6296 -28.0399 -1414.0072 -1308.6154 -280.5370 -14.9011 -18.9906 -64.7242 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 0 267.66659999999985 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.995613 0.000000 6.468175 2.783173 0.000000 8.667095 4.446746 2.280436 0.000000 5.297974 1.920409 1.461301 3.589290 0.000000 4.107464 2.819536 2.422215 4.687683 1.507531 0.000000 7.481463 1.829425 3.005088 3.706268 2.730594 4.123364 0.000000 8.055839 2.842656 2.508396 2.426789 2.877239 4.361020 1.426478 0.000000 7.722481 3.236679 1.423296 1.245984 2.486609 3.760782 2.585115 1.495751 0.000000 2.787533 3.493314 3.710437 5.931207 2.516600 1.417667 4.887659 5.330360 4.947941 0.000000 4.629285 3.708489 2.776835 4.862444 2.546656 1.415343 5.014917 5.086209 4.186944 2.455159 0.000000 8.337943 2.799851 4.417011 4.861313 4.039510 5.366181 1.414609 2.461282 3.860817 5.939249 6.326715 0.000000 9.338669 4.155799 3.765505 2.859099 4.241592 5.734293 2.454199 1.422749 2.481774 6.653758 6.453191 2.823862 0.000000 9.575724 4.121904 5.220503 5.076736 5.091888 6.519880 2.448015 2.837058 4.326561 7.141931 7.455473 1.410520 2.439687 0.000000 10.027791 4.664801 4.961779 4.250264 5.176115 6.677383 2.835726 2.460935 3.790821 7.451877 7.513039 2.452622 1.405837 1.416799 0.000000 1.824294 4.700562 4.826194 7.053328 3.803200 2.429789 6.223667 6.665774 6.160824 1.405502 2.805002 7.267054 8.011260 8.508032 8.837614 0.000000 4.105166 4.873948 4.173895 6.203832 3.836545 2.445691 6.334615 6.485910 5.587456 2.828211 1.411971 7.594112 7.857837 8.780014 8.898684 2.423017 0.000000 2.794097 5.302821 5.041989 7.198935 4.346264 2.839050 6.868629 7.185540 6.457028 2.463544 2.457260 8.021594 8.564346 9.264138 9.506570 1.408494 1.413905 0.000000 5.331040 2.450642 2.107671 3.820733 1.105042 2.185952 2.798421 2.878868 2.740329 2.713418 3.411441 3.951680 4.060145 4.872596 4.917526 4.088676 4.587045 4.875958 0.000000 2.910276 3.479315 4.093032 6.193718 2.730320 2.191529 4.692950 5.250942 5.129531 1.094899 3.452517 5.571074 6.479934 6.736337 7.131971 2.174375 3.923041 3.450243 2.536764 0.000000 5.721884 3.839083 2.411941 4.194416 2.750795 2.169988 4.902456 4.772329 3.703473 3.439626 1.092824 6.262572 6.079187 7.291508 7.217753 3.897655 2.185428 3.451160 3.715631 4.349707 0.000000 8.177612 2.910684 5.085569 5.824560 4.465293 5.610475 2.175189 3.451328 4.752817 6.002442 6.609447 1.094838 3.918663 2.178059 3.445524 7.255430 7.769842 8.069280 4.419137 5.569492 6.663220 0.000000 9.904761 5.004489 4.022960 2.509669 4.769371 6.204503 3.434506 2.162082 2.627325 7.198941 6.796647 3.918083 1.094733 3.442105 2.184742 8.519371 8.196252 8.984649 4.583631 7.097960 6.322844 5.012891 0.000000 10.309138 4.969973 6.296075 6.145722 6.084713 7.473097 3.436903 3.932368 5.421293 7.999463 8.445174 2.170355 3.433851 1.095324 2.183366 9.350261 9.739698 10.162122 5.830898 7.517782 8.316897 2.501227 4.353417 0.000000 11.046648 5.759145 5.911006 4.903873 6.208819 7.715383 3.930107 3.451315 4.652345 8.486670 8.533942 3.444341 2.172090 2.183615 1.094390 9.878158 9.927918 10.551629 5.897232 8.140595 8.199946 4.350211 2.523522 2.519004 0.000000 4.964573 5.706388 4.810935 6.639198 4.719639 3.438149 7.123996 7.188913 6.176024 3.923015 2.175793 8.407796 8.534627 9.567562 9.627402 3.415708 1.094821 2.170617 5.535124 5.017832 2.520397 8.611148 8.800256 10.543955 10.638703 0.000000 2.924046 6.339554 6.105954 8.226496 5.439806 3.932688 7.943679 8.277025 7.525827 3.450280 3.452898 9.073376 9.656562 10.334180 10.597719 2.178573 2.189762 1.093685 5.947334 4.346114 4.363140 9.074428 10.065546 11.216525 11.644444 2.515041 0.000000 0.7806093 0.1667746 0.1470967 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= 201 201 201 201 203 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7720 LenP2D= 24734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1546.04826366795 -1545.97696808543 0.071295582522 -1546.25265220744 -0.275684122016 -1546.27623840262 -0.023586195175 -1546.38047266207 -0.104234259449 -1546.38547401573 -0.005001353662 -1546.38638013243 -0.000906116697 -1546.38648523088 -0.000105098448 -1546.38649651118 -0.000011280305 -1546.38650471465 -0.000008203466 -1546.38650433088 0.000000383764 -1546.38650496841 -0.000000637525 -1546.38650509177 -0.000000123361 -1546.38650516948 -0.000000077707 -1546.38650517182 -0.000000002341 -1546.38650517187 -0.000000000056 -1546.38650517191 -0.000000000037 -1546.38650517 17 1.541828897957e+03 -6.514027702636e+03 1.990365107662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72306586e-01 1.09510685e+00 5.71077960e-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 27 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028503995 0.032719027 0.015150579 0.021669281 0.031061861 -0.024639515 0.009548292 -0.007542681 -0.000107167 -0.034180441 -0.063451749 -0.000708199 0.004468985 -0.002239117 0.011462175 0.001889233 0.000609081 0.009491474 -0.002337833 0.001797028 0.004239216 -0.003257092 -0.009099830 0.004952165 0.015041716 0.036382810 0.002809865 -0.003515137 -0.000339485 0.000967324 -0.008757412 -0.009787563 -0.005395874 -0.007007071 0.008928849 -0.003042574 -0.005709263 -0.008777703 0.003822358 -0.005424977 0.009935753 -0.003124930 -0.010760378 -0.004897687 0.003803512 -0.013559979 -0.015948881 -0.008102141 0.001841829 -0.006813376 -0.005476765 0.006851088 -0.001815373 -0.002528305 0.002053430 0.004779493 -0.005413198 -0.001043320 0.002197945 0.001940886 0.000724337 0.001193169 0.001439186 0.002010704 0.001651792 -0.000271549 0.001315466 -0.000914220 -0.000390723 -0.001620245 0.002217100 -0.000144350 -0.002913851 -0.000445526 0.000831785 0.001320679 -0.001960960 -0.001492681 0.002847964 0.000560246 -0.000072557 0.063451749 0.012655237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1546.40647876687 -1546.40650294138 -0.000024174515 -1546.40650101505 0.000001926328 -1546.40650331366 -0.000002298608 -1546.40650333664 -0.000000022976 -1546.40650335915 -0.000000022515 -1546.40650336008 -0.000000000930 -1546.40650336017 -0.000000000085 -1546.40650336017 -0.000000000002 -1546.40650336 9 1.540676691278e+03 -6.453585614011e+03 1.960826746872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710873 -88.115239 -18.823571 -18.772804 -10.047248 -10.018212 -9.980240 -9.971586 -9.952382 -9.947702 -9.939002 -9.936884 -9.936301 -9.935785 -9.933110 -9.931228 -9.930205 -9.925115 -9.189890 -7.716636 -7.015683 -7.001907 -7.001558 -5.739405 -5.735444 -5.725876 -1.021954 -0.955016 -0.823766 -0.816456 -0.780130 -0.751730 -0.727596 -0.716277 -0.688523 -0.675374 -0.632451 -0.605935 -0.570223 -0.562488 -0.561053 -0.514040 -0.504731 -0.486000 -0.461078 -0.449452 -0.441184 -0.429276 -0.416211 -0.411162 -0.404860 -0.396739 -0.395082 -0.383666 -0.373601 -0.360353 -0.354790 -0.343562 -0.340296 -0.333480 -0.319222 -0.314851 -0.297889 -0.280431 -0.276879 -0.267476 -0.257465 -0.248810 -0.241294 -0.232316 -0.217183 -0.109031 -0.073538 -0.064989 -0.057792 -0.029745 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1.753859 5.113208 5.145766 5.242263 5.868122 5.899501 5.901880 7.440017 8.804857 22.241869 22.310817 22.461687 22.487431 22.523562 22.538312 22.543777 22.586409 22.629984 22.641759 22.654505 22.669150 22.749276 22.757242 41.502716 41.545927 191.697801 217.706901 137.016882 121.095859 29.114895 29.116722 15.956596 15.958611 15.956383 15.954612 15.953879 15.954364 15.955938 15.954793 15.953860 15.954468 15.954951 15.955650 15.955734 15.954490 21.398089 18.392212 20.479031 20.497555 20.497602 17.453039 17.459023 17.472506 2.489491 2.723312 1.815634 1.566500 2.250324 1.935999 1.699136 1.660333 1.886193 1.941384 1.907230 1.667429 1.496117 1.603873 1.743924 1.661151 1.496824 1.201848 1.378494 1.428307 1.476843 1.475572 1.488970 1.335341 1.565882 1.548667 1.547727 2.125110 1.535866 1.159100 1.485673 1.468535 1.500595 1.620439 1.751239 1.993692 1.774695 1.635408 2.373260 1.874447 1.493482 1.473771 2.258528 1.687914 1.766343 1.797728 1.616852 1.440072 1.538474 2.052584 2.635373 1.946829 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13.876775 13.864778 16.518475 16.515264 16.580562 29.779753 34.861885 57.409260 57.407168 57.403669 57.409291 57.406042 57.402659 57.404318 57.400631 57.390656 57.393801 57.398402 57.396345 57.382503 57.382408 105.848135 105.840124 495.277255 561.926291 1.540676691278D+03 PT1722.500S Wed Feb 7 22:47:07 2018 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 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H -0.014396 0.302710 -0.213771 -0.179477 -0.553574 0.481235 -0.330075 0.289880 0.179458 -0.364777 -0.361598 -0.271704 -0.351574 -0.211584 -0.228904 -0.125971 -0.194833 -0.229286 0.306930 0.267327 0.281911 0.259573 0.275874 0.243150 0.243953 0.240152 0.259372 0.00000 -10.01821 -9.98024 -9.97159 -9.95238 -9.94770 -9.93900 -9.93688 -9.93630 -9.93579 -9.93311 -9.93123 -9.93021 -9.92511 -9.18989 -7.71664 -7.01568 -7.00191 -7.00156 -5.73940 -5.73544 -5.72588 -1.02195 -0.95502 -0.82377 -0.81646 -0.78013 -0.75173 -0.72760 -0.71628 -0.68852 -0.67537 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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 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 27 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 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 O 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 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 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|27 H 1S|2S 0.74383 1.22402 0.97464 1.01029 1.08853 0.92960 1.79612 1.79215 1.79923 0.22779 0.22828 0.22795 0.83934 0.78678 0.87456 0.83410 0.76896 0.91156 0.74109 1.22726 0.97888 1.00676 1.08460 0.88599 1.78961 1.80328 1.80149 0.21228 0.20997 0.21063 0.58619 0.76326 0.73639 0.33998 0.70714 0.66116 1.13242 0.85923 0.95062 0.90473 1.05307 1.09079 1.26866 0.25115 0.25595 0.45572 1.13255 0.85912 0.97953 0.86090 1.27692 1.08911 1.00326 0.42052 0.22831 0.35652 1.17451 0.81393 0.72854 0.83249 0.89341 0.71986 0.91130 0.09261 0.11155 0.23477 1.17436 0.81395 0.75398 0.40244 0.87534 0.88979 0.83301 -0.20494 -0.08105 0.06957 1.17443 0.81385 0.73862 0.69543 0.85439 0.91325 0.80011 0.05444 0.08461 0.16852 1.17430 0.81397 0.74925 0.43671 0.90313 0.87742 0.84143 -0.11065 -0.11632 0.13769 1.17460 0.81388 0.80183 0.22888 0.79807 0.90936 0.74057 0.10088 0.08416 0.16492 1.17435 0.81401 0.74933 0.55155 0.90218 0.89304 0.83047 0.01098 0.20278 0.23173 1.17438 0.81402 0.75288 0.56805 0.92816 0.88583 0.79913 0.06552 0.18564 0.19608 1.17438 0.81408 0.75350 0.53453 0.90163 0.91392 0.80097 -0.02154 0.16342 0.22646 1.17442 0.81400 0.75762 0.56738 0.89167 0.93926 0.76882 0.05252 0.16070 0.21134 1.17445 0.81413 0.76105 0.52624 0.91166 0.91386 0.76670 0.06791 0.09268 0.18337 1.17440 0.81416 0.75500 0.52742 0.93111 0.89112 0.78953 0.15255 -0.01429 0.20890 1.17451 0.81396 0.75069 0.63936 0.88628 0.81340 0.83263 -0.02547 0.03834 0.15842 1.17442 0.81413 0.75737 0.51991 0.91698 0.87835 0.80788 -0.02125 0.14246 0.20651 1.17439 0.81409 0.75506 0.53310 0.95081 0.85606 0.80503 0.16335 0.03602 0.14028 0.50986 0.17837 0.51046 0.22375 0.51007 0.20842 0.51303 0.23366 0.50963 0.21308 0.51435 0.24515 0.51421 0.24350 0.51413 0.24693 0.51088 0.22836 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 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H -0.057736 0.254021 -0.222342 -0.206730 -0.512982 0.473555 -0.297671 0.293059 0.182850 -0.360419 -0.369699 -0.261327 -0.337737 -0.212036 -0.229908 -0.082116 -0.196753 -0.228197 0.311769 0.265792 0.281515 0.253318 0.277284 0.240493 0.242298 0.238943 0.260755 0.00000 -6.53318774e-01 1.04319393e+00 -2.57778354e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6606 2.6515 -0.0655 3.1293 -101.4715 -124.5603 -118.5897 -17.6500 -7.1933 1.8955 13.4023 -9.6865 -3.7158 -17.6500 -7.1933 1.8955 -173.8370 -30.5503 11.3032 -33.5151 -32.7407 -14.5773 -30.4840 -29.5931 -11.9903 15.1450 -6804.3554 -1512.4675 -458.7483 -503.9285 -346.8653 -325.5549 -33.2337 -95.0490 -39.9442 -1464.2083 -1362.9962 -300.9154 -17.8649 -28.6511 -62.2455 0 -1546.4065034 7.088E-9 7.049E-5 9.9642895,-7.201652,-2.7626375,-13.1223265,-5.3480723,1.4092211 C01 [X(C14H9Cl1O2S1)] -0.6533188 1.0431939 -0.0257778 @ 0.000004282 0.000004971 0.000004713 0.000000752 0.000069849 -0.000044089 0.000338663 0.000044797 -0.000026501 0.000013701 -0.000143156 0.000011462 -0.000177429 -0.000151559 0.000009731 0.000135460 0.000018704 0.000039001 0.000126499 -0.000013711 0.000005515 -0.000014429 -0.000003484 -0.000000572 -0.000272276 0.000175529 0.000041136 -0.000070329 -0.000069716 -0.000042448 -0.000035289 -0.000032901 -0.000030798 -0.000134033 -0.000019596 0.000029326 -0.000021710 0.000027963 -0.000005859 0.000041142 0.000031314 -0.000018858 -0.000032894 -0.000032565 0.000026628 0.000055866 0.000052933 0.000022662 0.000016655 0.000029154 0.000007699 -0.000056268 -0.000052424 -0.000021820 0.000007630 0.000035206 -0.000021874 -0.000003253 0.000010138 0.000018503 -0.000004599 0.000003638 0.000007344 0.000020114 0.000013324 0.000005531 0.000020634 -0.000009406 -0.000004701 0.000006348 0.000012665 -0.000001057 0.000002460 -0.000000701 -0.000001096 0.000017281 0.000000948 -0.000003096 0.000015021 -0.000001913 -0.000006483 267.66659999999985 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252306 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.66659999999985 0 1 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2195.inp" -scrdir="/scratch/" chk=000252306-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 000252306 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 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 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| 0.000307 0.000077 0.025267 0.009117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.6756580345 214 492 214 71 71 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 27 27 27 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 0 267.66659999999985 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.995612 0.000000 6.468175 2.783174 0.000000 8.667094 4.446746 2.280436 0.000000 5.297974 1.920409 1.461302 3.589290 0.000000 4.107463 2.819536 2.422215 4.687683 1.507531 0.000000 7.481463 1.829425 3.005089 3.706268 2.730593 4.123364 0.000000 8.055838 2.842656 2.508396 2.426790 2.877238 4.361020 1.426478 0.000000 7.722480 3.236679 1.423296 1.245984 2.486609 3.760783 2.585115 1.495751 0.000000 2.787533 3.493313 3.710437 5.931207 2.516600 1.417666 4.887659 5.330359 4.947940 0.000000 4.629285 3.708489 2.776836 4.862444 2.546656 1.415343 5.014917 5.086210 4.186944 2.455160 0.000000 8.337942 2.799850 4.417011 4.861313 4.039510 5.366181 1.414609 2.461281 3.860817 5.939248 6.326715 0.000000 9.338669 4.155800 3.765505 2.859099 4.241592 5.734293 2.454199 1.422749 2.481774 6.653758 6.453191 2.823862 0.000000 9.575724 4.121903 5.220503 5.076737 5.091888 6.519880 2.448015 2.837059 4.326562 7.141931 7.455473 1.410520 2.439687 0.000000 10.027790 4.664800 4.961779 4.250264 5.176115 6.677383 2.835725 2.460935 3.790821 7.451876 7.513039 2.452622 1.405837 1.416799 0.000000 1.824294 4.700562 4.826194 7.053327 3.803199 2.429788 6.223666 6.665773 6.160823 1.405501 2.805002 7.267053 8.011259 8.508032 8.837613 0.000000 4.105166 4.873948 4.173896 6.203832 3.836546 2.445692 6.334615 6.485910 5.587456 2.828212 1.411972 7.594112 7.857838 8.780014 8.898684 2.423017 0.000000 2.794097 5.302822 5.041989 7.198935 4.346265 2.839050 6.868630 7.185540 6.457028 2.463544 2.457260 8.021594 8.564347 9.264138 9.506570 1.408495 1.413905 0.000000 5.331039 2.450642 2.107671 3.820733 1.105042 2.185953 2.798421 2.878868 2.740329 2.713418 3.411442 3.951680 4.060145 4.872595 4.917525 4.088676 4.587046 4.875959 0.000000 2.910276 3.479314 4.093032 6.193718 2.730320 2.191529 4.692950 5.250942 5.129531 1.094899 3.452517 5.571073 6.479934 6.736337 7.131971 2.174375 3.923042 3.450243 2.536765 0.000000 5.721884 3.839083 2.411941 4.194415 2.750795 2.169988 4.902455 4.772329 3.703472 3.439626 1.092824 6.262571 6.079186 7.291508 7.217752 3.897655 2.185429 3.451161 3.715631 4.349707 0.000000 8.177612 2.910684 5.085570 5.824560 4.465293 5.610476 2.175189 3.451328 4.752817 6.002442 6.609447 1.094838 3.918663 2.178059 3.445523 7.255430 7.769843 8.069281 4.419137 5.569493 6.663221 0.000000 9.904761 5.004489 4.022960 2.509670 4.769372 6.204504 3.434506 2.162083 2.627325 7.198941 6.796648 3.918083 1.094733 3.442105 2.184742 8.519371 8.196253 8.984650 4.583631 7.097960 6.322844 5.012891 0.000000 10.309138 4.969973 6.296075 6.145723 6.084713 7.473097 3.436903 3.932368 5.421293 7.999463 8.445174 2.170355 3.433851 1.095324 2.183365 9.350261 9.739698 10.162122 5.830898 7.517783 8.316897 2.501227 4.353416 0.000000 11.046648 5.759145 5.911007 4.903873 6.208819 7.715383 3.930108 3.451315 4.652345 8.486670 8.533943 3.444342 2.172090 2.183615 1.094391 9.878158 9.927918 10.551630 5.897232 8.140595 8.199945 4.350211 2.523521 2.519004 0.000000 4.964573 5.706388 4.810935 6.639198 4.719639 3.438148 7.123996 7.188913 6.176024 3.923015 2.175792 8.407796 8.534627 9.567562 9.627401 3.415707 1.094821 2.170616 5.535125 5.017831 2.520397 8.611148 8.800256 10.543955 10.638703 0.000000 2.924046 6.339554 6.105954 8.226495 5.439806 3.932687 7.943679 8.277025 7.525827 3.450280 3.452898 9.073375 9.656562 10.334180 10.597719 2.178574 2.189761 1.093685 5.947334 4.346114 4.363140 9.074428 10.065546 11.216525 11.644444 2.515040 0.000000 C14H9ClO2S 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 0 267.66659999999985 AuxInfo=1/0/N:15,14,17,11,18,13,12,10,6,16,8,7,9,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s5;s2;s7;s3s4s8;s6;s6;s7;s8;s12;s13s14;s1s10;s11;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7806092 0.1667746 0.1470967 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= 9045 NPrTT= 45553 LenC2= 7720 LenP2D= 24734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1546.08215911255 -1545.82733332834 0.254825784208 -1546.20424877098 -0.376915442641 -1546.25468523424 -0.050436463258 -1546.38938149088 -0.134696256641 -1546.40407260540 -0.014691114517 -1546.40599634329 -0.001923737896 -1546.40637932053 -0.000382977239 -1546.40640994487 -0.000030624345 -1546.40641177385 -0.000001828972 -1546.40644191614 -0.000030142296 -1546.40644212764 -0.000000211494 -1546.40644201468 0.000000112962 -1546.40644224184 -0.000000227165 -1546.40644225103 -0.000000009185 -1546.40644225150 -0.000000000471 -1546.40644225178 -0.000000000286 -1546.40644225180 -0.000000000014 -1546.40644225 18 1.540677022681e+03 -6.453586218918e+03 1.960827095951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603882. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 5.33D+02 8.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 1.09D+02 1.55D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 9.80D-01 9.38D-02. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 5.80D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 1.82D-07 4.12D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 2.34D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 3.61D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.540 7.597 178.905 16.353 -0.145 102.022 468.755 -1.098 401.508 46.217 -15.360 195.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679.700S Wed Feb 7 22:54:13 2018 -100.71086 -88.11524 -18.82357 -18.77281 -10.04725 -10.01821 -9.98023 -9.97158 -9.95238 -9.94769 -9.93900 -9.93689 -9.93629 -9.93579 -9.93310 -9.93123 -9.93020 -9.92511 -9.18988 -7.71663 -7.01567 -7.00190 -7.00155 -5.73940 -5.73544 -5.72587 -1.02195 -0.95501 -0.82376 -0.81645 -0.78013 -0.75173 -0.72759 -0.71628 -0.68852 -0.67537 -0.63245 -0.60593 -0.57022 -0.56249 -0.56105 -0.51404 -0.50473 -0.48599 -0.46108 -0.44945 -0.44118 -0.42927 -0.41621 -0.41116 -0.40486 -0.39674 -0.39508 -0.38367 -0.37360 -0.36035 -0.35479 -0.34356 -0.34029 -0.33348 -0.31922 -0.31485 -0.29788 -0.28043 -0.27687 -0.26748 -0.25747 -0.24881 -0.24129 -0.23232 -0.21718 -0.10903 -0.07354 -0.06499 -0.05779 -0.02974 -0.02384 -0.01849 0.01943 0.04820 0.07135 0.08111 0.09666 0.10304 0.10753 0.11570 0.12173 0.12488 0.13593 0.13916 0.14313 0.15333 0.17836 0.18760 0.19015 0.19197 0.21064 0.21329 0.23234 0.23920 0.24624 0.25305 0.26054 0.26359 0.27031 0.27944 0.29552 0.29893 0.30136 0.31685 0.32256 0.33085 0.33440 0.34064 0.34329 0.34887 0.35053 0.35795 0.36483 0.36956 0.37456 0.37618 0.38713 0.39140 0.39539 0.40150 0.40556 0.41151 0.41471 0.42819 0.43819 0.45473 0.46236 0.46978 0.48533 0.49219 0.49711 0.50448 0.51987 0.54541 0.56921 0.58792 0.59324 0.59675 0.60079 0.60938 0.62829 0.64928 0.65504 0.66718 0.66965 0.68594 0.71699 0.72331 0.72890 0.76007 0.77101 0.77837 0.82064 0.83862 0.84768 0.86878 0.88093 0.89922 0.91493 0.92343 0.94543 0.94787 0.97138 0.98258 1.00484 1.01430 1.04124 1.05773 1.07350 1.10718 1.12439 1.14699 1.17191 1.19631 1.23438 1.27503 1.28623 1.29515 1.44008 1.44414 1.64906 1.75387 5.11322 5.14577 5.24226 5.86814 5.89948 5.90188 7.44001 8.80486 22.24187 22.31082 22.46169 22.48744 22.52357 22.53831 22.54378 22.58641 22.62999 22.64176 22.65450 22.66916 22.74928 22.75725 41.50272 41.54593 191.69780 217.70691 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 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H -0.057743 0.253952 -0.222322 -0.206716 -0.512953 0.473799 -0.297604 0.293051 0.182756 -0.360505 -0.369881 -0.261319 -0.337719 -0.212027 -0.229895 -0.082115 -0.196726 -0.228180 0.311767 0.265790 0.281542 0.253307 0.277298 0.240493 0.242298 0.238920 0.260733 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 Cl S O O C C C C C C C C C C C C C C -0.057743 0.253952 -0.222322 -0.206716 -0.201186 0.473799 -0.297604 0.293051 0.182756 -0.094715 -0.088339 -0.008012 -0.060421 0.028466 0.012404 -0.082115 0.042193 0.032553 0.00000 -5.77316604e-01 -1.08337494e+00 9.41577341e-02 2.78539543e+02 7.59739437e+00 1.78905412e+02 1.63533011e+01 -1.44531175e-01 1.02022491e+02 -12.4578 -5.7696 -3.5369 0.0015 0.0021 0.0031 12.5416 37.2230 62.7648 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 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 12.3265 37.1952 62.7623 90.6603 121.6805 168.7137 184.2828 190.0964 229.7204 233.3318 280.1967 335.5522 364.6170 392.6882 402.7585 413.5307 431.3767 454.5274 488.5895 515.7074 537.8361 621.8422 631.2276 655.2144 669.6280 671.9998 687.5810 715.0421 744.2949 761.7914 785.0853 802.2488 864.6182 886.3589 889.8066 925.0640 963.6172 973.0210 975.9123 985.7002 992.0159 1000.7133 1030.5966 1065.4147 1074.1635 1095.2405 1125.1607 1175.6440 1178.5870 1196.1529 1205.6724 1228.6812 1266.1390 1293.6229 1314.8237 1376.4788 1383.6932 1420.4996 1425.1849 1450.4565 1467.4832 1566.6900 1579.8058 1596.5083 1609.6769 1648.6351 3025.5790 3137.8538 3148.4634 3150.5346 3153.7161 3160.3734 3173.3935 3174.8246 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