Gaussian 09 GINC-KIMIK2064 CBGUSER 000223482 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25583.inp" -scrdir="/scratch/" chk=000223482.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 000223482 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 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 1 1 34.9688527 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 1.0078250 1.0078250 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 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 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 15 9 28 7 6 7 9 6 10 12 18 8 13 14 11 11 19 20 23 24 25 15 21 16 22 17 17 26 27 1.727 1.3723 0.9901 1.2123 1.4019 1.4934 1.4062 1.4014 1.4069 1.4935 1.0934 1.5002 1.4011 1.4028 1.4048 1.393 1.0908 1.0858 1.1009 1.0988 1.0979 1.3957 1.0912 1.3986 1.0932 1.3977 1.3979 1.0899 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 9 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 2 2 4 5 5 11 9 9 10 5 5 5 23 23 24 8 8 15 8 8 16 1 1 13 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 4 11 11 11 19 19 10 20 20 23 24 25 24 25 25 15 21 21 16 22 22 13 17 17 17 26 26 16 27 27 112.2393 118.9915 118.2245 122.7502 119.4338 120.2337 120.324 121.0274 118.8224 120.1497 121.4017 121.1482 117.4275 121.0816 118.59 120.3163 116.4136 121.8703 121.7124 120.7608 119.7681 119.4703 118.8179 120.671 120.5109 110.7475 112.2783 112.4653 107.0272 107.2238 106.7844 118.3619 120.9056 120.7324 120.1687 119.3826 120.4479 118.8385 118.8895 122.2719 120.257 119.9178 119.8249 118.622 120.5722 120.8058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 2 2 4 4 5 5 19 19 8 8 21 21 8 8 22 22 1 1 13 13 14 14 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 11 5 18 5 18 3 8 3 8 2 11 2 11 4 18 4 18 11 19 11 19 23 24 25 23 24 25 13 14 13 14 15 21 15 21 16 22 16 22 10 20 10 20 9 20 9 20 1 17 1 17 17 26 17 26 16 27 16 27 15 27 15 27 179.9355 0.6244 -179.7842 -0.0539 -1.8388 177.8914 48.9325 -129.3596 -128.9149 52.7929 -177.7957 1.5166 0.0674 179.3797 1.0616 -178.6651 -179.9998 0.2735 0.0984 179.7805 -178.8393 0.8428 -87.4398 32.1369 152.6077 91.4893 -148.934 -28.4632 -147.6821 31.0576 30.6146 -150.6457 178.9099 -1.199 0.1918 -179.9171 -179.2741 0.3977 -0.5244 179.1473 178.8704 -0.9366 -0.4043 179.7887 -0.4202 179.3871 179.8967 -0.296 -179.9175 0.1947 0.1912 -179.6966 0.4741 -179.7375 -179.1941 0.5943 179.8683 -0.053 -0.244 179.8347 -0.0944 179.8267 -179.883 0.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 8256 NPrTT= 42005 LenC2= 7392 LenP2D= 24422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00855 0.01288 0.01539 0.01590 0.01734 0.01848 0.02027 0.02040 0.02063 0.02070 0.02080 0.02089 0.02095 0.02108 0.02110 0.02115 0.02118 0.02122 0.02141 0.02165 0.02976 0.04489 0.07162 0.07255 0.15554 0.15766 0.15838 0.15999 0.16000 0.16000 0.16001 0.16005 0.16007 0.16056 0.16262 0.20085 0.22000 0.22298 0.23372 0.23610 0.24183 0.24404 0.24639 0.24978 0.25001 0.25066 0.25700 0.27132 0.30005 0.32882 0.33370 0.33625 0.33857 0.34013 0.34439 0.34454 0.34686 0.34763 0.34829 0.34942 0.35283 0.37798 0.41449 0.41606 0.41855 0.42259 0.44215 0.45088 0.45517 0.45660 0.45930 0.46176 0.47533 0.49364 0.50095 0.51076 0.86825 RFO step: Lambda=-2.77080542D-08. 1 2 0.00040027 0.00000015 0.00000099 0.00000098 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 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 3.45563 2.65450 1.86959 2.40195 2.68376 2.84443 2.68959 2.66932 2.68256 2.87006 2.07107 2.84068 2.68118 2.68275 2.67423 2.66341 2.07204 2.07500 2.09254 2.08610 2.08671 2.65291 2.06559 2.66237 2.06796 2.66236 2.67555 2.06912 2.06727 1.93685 2.04490 2.06212 2.17398 2.05278 2.11553 2.11468 2.14140 2.04522 2.09657 2.07850 2.08494 2.11818 2.12401 2.06764 2.08957 2.06085 2.12464 2.09684 2.11490 2.08742 2.08081 2.09756 2.09208 2.09353 1.93923 1.94593 1.94717 1.87072 1.87294 1.88425 2.07353 2.10514 2.10446 2.09957 2.06643 2.11716 2.07453 2.07306 2.13560 2.10181 2.09906 2.08231 2.06617 2.10325 2.11376 3.11099 0.01375 -3.11358 0.02513 -0.03965 3.09906 0.64415 -2.43681 -2.42499 0.77724 -3.06242 0.03556 0.00606 3.10404 0.01351 -3.12512 3.13423 -0.00440 0.01718 -3.13614 -3.10355 0.02631 -1.52818 0.55746 2.66573 1.59181 -2.60574 -0.49747 -2.69114 0.38294 0.38959 -2.81952 3.07553 -0.05467 0.00228 -3.12792 -3.08980 0.04461 -0.01435 3.12006 3.08977 -0.04494 -0.00657 -3.14129 -0.02063 3.11407 3.13264 -0.01584 -3.13217 0.00898 -0.00197 3.13919 0.01546 -3.13061 -3.11874 0.01838 3.13319 -0.00527 -0.00797 3.13676 -0.00439 3.13405 -3.14155 -0.00311 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00005 -0.00002 0.00003 0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00040 -0.00043 -0.00004 -0.00005 -0.00003 -0.00004 0.00011 -0.00001 0.00009 -0.00003 0.00004 0.00007 0.00006 0.00009 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00008 -0.00002 0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 0.00027 0.00027 0.00039 0.00039 0.00001 -0.00008 0.00001 -0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00006 -0.00008 -0.00009 0.00006 0.00007 -0.00004 -0.00004 -0.00003 0.00000 0.00006 0.00009 0.00004 0.00005 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00007 0.00001 0.00000 0.00006 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00020 0.00008 0.00004 -0.00012 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00007 -0.00003 0.00010 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00004 -0.00003 -0.00006 0.00005 0.00004 0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00003 0.00000 -0.00075 -0.00109 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00014 0.00003 0.00015 -0.00014 0.00019 -0.00015 0.00018 -0.00016 -0.00015 -0.00008 -0.00007 0.00021 0.00010 0.00012 0.00002 -0.00048 -0.00046 -0.00045 -0.00039 -0.00038 -0.00037 0.00000 -0.00008 -0.00011 -0.00019 -0.00014 0.00000 -0.00006 0.00008 0.00014 0.00002 0.00007 -0.00005 0.00020 0.00012 -0.00015 -0.00023 -0.00005 0.00003 0.00005 0.00013 0.00020 0.00005 0.00006 -0.00009 -0.00006 -0.00008 0.00007 0.00004 -0.00019 -0.00006 -0.00004 0.00009 0.00004 -0.00008 0.00007 -0.00006 0.00001 0.00001 0.00003 0.00004 -0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00019 0.00009 0.00007 -0.00015 -0.00004 0.00006 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00006 -0.00005 0.00001 0.00004 0.00009 0.00000 -0.00007 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00005 -0.00003 -0.00008 0.00005 0.00004 0.00007 -0.00001 0.00004 -0.00003 -0.00004 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00002 0.00001 -0.00003 -0.00116 -0.00152 -0.00006 -0.00008 -0.00006 -0.00008 0.00013 0.00013 0.00012 0.00012 -0.00011 0.00026 -0.00009 0.00027 -0.00016 -0.00014 -0.00008 -0.00006 0.00018 0.00018 0.00010 0.00010 -0.00055 -0.00054 -0.00052 -0.00047 -0.00045 -0.00044 0.00027 0.00019 0.00028 0.00020 -0.00013 -0.00008 -0.00005 0.00000 0.00012 0.00001 0.00004 -0.00007 0.00014 0.00006 -0.00023 -0.00031 0.00001 0.00009 0.00001 0.00009 0.00017 0.00005 0.00012 0.00000 -0.00002 -0.00003 0.00009 0.00008 -0.00015 -0.00008 -0.00003 0.00004 0.00002 -0.00006 0.00003 -0.00005 3.45564 2.65451 1.86962 2.40200 2.68369 2.84440 2.68958 2.66932 2.68258 2.87006 2.07107 2.84075 2.68115 2.68272 2.67423 2.66337 2.07204 2.07501 2.09252 2.08607 2.08669 2.65291 2.06559 2.66241 2.06793 2.66234 2.67549 2.06912 2.06728 1.93666 2.04499 2.06218 2.17383 2.05275 2.11559 2.11466 2.14139 2.04518 2.09662 2.07849 2.08488 2.11824 2.12396 2.06765 2.08961 2.06094 2.12464 2.09677 2.11492 2.08744 2.08077 2.09758 2.09209 2.09350 1.93918 1.94590 1.94710 1.87077 1.87298 1.88433 2.07353 2.10517 2.10443 2.09952 2.06650 2.11714 2.07454 2.07307 2.13558 2.10182 2.09913 2.08223 2.06618 2.10326 2.11374 3.10983 0.01223 -3.11364 0.02505 -0.03971 3.09898 0.64428 -2.43668 -2.42487 0.77736 -3.06252 0.03581 0.00597 3.10430 0.01335 -3.12526 3.13415 -0.00446 0.01736 -3.13595 -3.10345 0.02642 -1.52873 0.55692 2.66521 1.59134 -2.60620 -0.49791 -2.69087 0.38313 0.38987 -2.81932 3.07539 -0.05475 0.00223 -3.12792 -3.08968 0.04462 -0.01431 3.11999 3.08991 -0.04488 -0.00681 3.14158 -0.02062 3.11416 3.13265 -0.01575 -3.13200 0.00903 -0.00185 3.13918 0.01543 -3.13064 -3.11865 0.01846 3.13304 -0.00535 -0.00800 3.13680 -0.00437 3.13400 -3.14152 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.002730 0.000400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.041147e-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 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 15 9 28 7 6 7 9 6 10 12 18 8 13 14 11 11 19 20 23 24 25 15 21 16 22 17 17 26 27 1.8286 1.4047 0.9893 1.2711 1.4202 1.5052 1.4233 1.4125 1.4196 1.5188 1.096 1.5032 1.4188 1.4197 1.4151 1.4094 1.0965 1.098 1.1073 1.1039 1.1042 1.4039 1.0931 1.4089 1.0943 1.4089 1.4158 1.0949 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 2 2 4 5 5 11 9 9 10 5 5 5 23 23 24 8 8 15 8 8 16 1 1 13 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 4 11 11 11 19 19 10 20 20 23 24 25 24 25 25 15 21 21 16 22 22 13 17 17 17 26 26 16 27 27 110.9732 117.1644 118.1506 124.56 117.6157 121.211 121.1622 122.6929 117.1822 120.1246 119.0891 119.458 121.3627 121.6971 118.467 119.7234 118.078 121.7329 120.1402 121.1748 119.6004 119.2215 120.1811 119.8673 119.9504 111.1097 111.4937 111.5648 107.1844 107.3117 107.9598 118.8047 120.6154 120.5766 120.2963 118.3979 121.3044 118.8617 118.7774 122.3609 120.4247 120.2674 119.3074 118.3827 120.5073 121.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 2 2 4 4 5 5 19 19 8 8 21 21 8 8 22 22 1 1 13 13 14 14 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 11 5 18 5 18 3 8 3 8 2 11 2 11 4 18 4 18 11 19 11 19 23 24 25 23 24 25 13 14 13 14 15 21 15 21 16 22 16 22 10 20 10 20 9 20 9 20 1 17 1 17 17 26 17 26 16 27 16 27 15 27 15 178.2466 0.7879 -178.3951 1.4399 -2.272 177.563 36.9068 -139.6187 -138.9419 44.5326 -175.4636 2.0372 0.3475 177.8483 0.7741 -179.0563 179.5783 -0.252 0.9844 -179.6875 -177.8205 1.5077 -87.558 31.9402 152.7352 91.2038 -149.298 -28.503 -154.191 21.9407 22.3219 -161.5464 176.2146 -3.1325 0.1305 -179.2166 -177.0323 2.556 -0.8222 178.7662 177.0308 -2.5751 -0.3765 180.0176 -1.1823 178.4233 179.4871 -0.9074 -179.4602 0.5147 -0.1128 179.8621 0.8857 -179.3708 -178.6905 1.053 179.5186 -0.3021 -0.4564 179.7229 -0.2516 179.568 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70723 -18.80356 -18.75765 -9.98926 -9.97881 -9.96324 -9.92060 -9.92008 -9.91926 -9.91664 -9.91638 -9.91606 -9.91586 -9.91528 -9.91179 -9.91091 -9.89159 -9.18846 -7.01370 -7.00039 -6.99980 -0.99483 -0.98260 -0.83287 -0.79714 -0.77670 -0.72183 -0.70573 -0.69618 -0.67152 -0.63019 -0.60402 -0.57521 -0.56713 -0.54552 -0.51247 -0.49640 -0.47033 -0.44908 -0.43693 -0.42827 -0.41426 -0.40576 -0.39971 -0.39319 -0.38437 -0.37574 -0.36983 -0.36582 -0.35721 -0.35003 -0.33713 -0.32728 -0.32196 -0.31982 -0.31020 -0.29495 -0.29367 -0.27389 -0.24369 -0.24000 -0.22174 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-0.15535 -0.01704 -0.23111 -0.05904 -0.04910 -0.16530 -0.20153 0.10336 0.03883 -0.05994 -0.06997 0.09780 0.12408 0.12137 -0.24262 0.08011 -0.01001 0.09172 -0.28824 0.09784 -0.25285 0.00035 0.11568 -0.02506 -0.15497 -0.05045 -0.03774 -0.39232 0.09397 0.31853 -0.21346 -0.00449 0.01833 -0.26920 -0.02999 0.03159 0.11095 0.10161 -0.57929 0.45705 0.33158 0.44112 -0.22161 0.12946 -0.75777 0.99867 -0.03619 1.24885 -0.09380 0.13424 -0.50409 0.03943 -0.24784 -0.05464 0.63918 -0.05138 -0.31359 -0.28213 -0.14523 -0.06216 0.01395 -0.21317 -0.48374 -0.39496 -0.34440 0.11108 -0.05916 0.67097 -0.04735 -0.11196 -0.01194 -0.02945 -0.00021 -0.04262 0.01387 0.48351 0.00163 -0.00161 -0.01015 0.00097 -0.01197 -0.00257 0.00565 0.03751 0.03991 0.00787 -0.02675 0.04285 0.00781 0.06139 0.01693 -0.02908 -0.00434 -0.01862 0.00650 -0.01343 0.00021 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97431 1.00996 1.08619 0.92670 1.80321 1.78613 1.79973 0.22698 0.22816 0.22770 0.93279 0.71762 0.88360 0.95117 0.59538 0.90573 1.13225 0.85947 0.94508 0.89372 1.19415 1.26897 1.01245 0.41814 0.48457 0.21306 1.13246 0.85919 0.97385 0.85579 1.35503 1.01081 1.03410 0.42372 0.26952 0.25175 1.17424 0.81383 0.74905 0.41602 0.90039 0.84205 0.90794 -0.00127 0.19211 -0.17539 1.17434 0.81403 0.75500 0.36119 0.88553 0.80788 0.91197 -0.09022 0.12178 -0.21238 1.17436 0.81390 0.75109 0.57411 0.88260 0.79427 0.94700 0.11569 0.21343 0.25578 1.17450 0.81367 0.78951 0.36823 0.94469 0.77283 0.79945 0.09091 0.15075 0.11827 1.17435 0.81383 0.75931 0.41983 0.90642 0.90604 0.80430 -0.08516 -0.24628 0.13242 1.17439 0.81379 0.77304 0.33135 0.84974 0.81372 0.89164 0.03171 0.15659 -0.01493 1.17438 0.81401 0.75423 0.54505 0.90196 0.79599 0.92246 0.18904 0.22482 0.05482 1.17428 0.81409 0.74450 0.52268 0.88936 0.83274 0.93480 0.08562 0.22586 0.17705 1.17416 0.81430 0.72424 0.72399 0.91203 0.92121 0.91776 0.20174 0.22115 0.21356 1.17433 0.81389 0.75076 0.55297 0.92044 0.92581 0.78828 0.08865 0.13742 0.18461 1.17436 0.81401 0.75351 0.55166 0.90486 0.93496 0.78479 0.06115 0.21413 0.20301 1.17437 0.81393 0.75372 0.60975 0.96010 0.80346 0.83519 0.00939 -0.02901 0.20974 1.17438 0.81411 0.75577 0.51898 0.92953 0.90782 0.78441 0.09835 0.03500 0.18956 1.17437 0.81405 0.75443 0.51967 0.92337 0.90192 0.80059 0.12030 0.01906 0.20940 0.51480 0.21622 0.51815 0.24276 0.51771 0.25352 0.51225 0.21174 0.51270 0.21800 0.50956 0.25133 0.51238 0.25719 0.51309 0.26339 0.51761 0.24480 0.51395 0.22838 0.48143 0.15733 1.7115 0.8891 2.9189 3.4985 -88.8981 -110.9032 -99.8340 9.5270 1.7248 -6.9732 10.9803 -11.0248 0.0444 9.5270 1.7248 -6.9732 53.5184 -89.9924 36.6949 22.6340 -34.3544 4.6217 49.9892 -20.4906 4.1694 -3.4589 -4207.2580 -1201.1420 -826.0814 211.4862 236.9210 98.9715 -153.2666 312.1193 -198.1684 -966.8365 -904.6302 -375.1873 -42.6843 110.7866 20.1697 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900340 0.000000 6.416152 4.043699 0.000000 5.629653 2.425054 2.396146 0.000000 7.394937 4.258916 4.255758 2.485819 0.000000 6.653670 3.712845 2.875275 1.420184 1.412541 0.000000 5.339894 2.938291 1.271058 1.505207 3.824674 2.496889 0.000000 4.112713 3.014489 2.398864 2.623078 5.024903 3.786128 1.503221 0.000000 5.454733 1.404702 3.627528 1.423269 2.855811 2.439238 2.592659 3.233436 0.000000 7.216398 3.743396 5.032124 2.838390 1.419550 2.422673 4.340413 5.332563 2.448368 0.000000 6.318751 2.463102 4.787857 2.459872 2.464334 2.804355 3.872016 4.605837 1.415140 1.409417 0.000000 8.653302 5.776671 5.225432 3.875779 1.518769 2.554468 5.044929 6.308187 4.374297 2.559893 3.858725 0.000000 2.791609 2.971328 3.653270 3.071198 5.226788 4.212674 2.552252 1.418820 3.288219 5.314879 4.494780 6.547073 0.000000 4.627715 4.058097 2.843941 3.877329 6.294054 4.982815 2.511869 1.419652 4.497089 6.659041 5.903617 7.521147 2.454756 0.000000 1.828642 3.981513 4.793578 4.468607 6.602174 5.608798 3.822647 2.429672 4.563060 6.622261 5.722139 7.906656 1.403861 2.799122 0.000000 4.109523 4.843333 4.234705 5.062865 7.477010 6.214628 3.813344 2.453224 5.496771 7.738813 6.878446 8.732820 2.833954 1.408867 2.426085 0.000000 2.794515 4.826402 5.058196 5.318631 7.624472 6.492938 4.343440 2.842097 5.539623 7.737535 6.815455 8.916970 2.464343 2.451486 1.408858 1.415838 0.000000 7.082924 4.573897 2.574882 2.154091 2.179523 1.095961 2.633508 3.966988 3.419079 3.425293 3.899834 2.771917 4.575838 4.990962 5.922503 6.260393 6.671495 0.000000 8.005264 4.626465 6.102860 3.934763 2.180608 3.421260 5.436816 6.405997 3.436344 1.096478 2.167395 2.768950 6.304428 7.742272 7.567831 8.795496 8.732889 4.341192 0.000000 6.535652 2.712065 5.740094 3.453969 3.455401 3.902285 4.767974 5.316259 2.180819 2.176565 1.098043 4.734829 5.055768 6.567697 6.138609 7.423903 7.250508 4.997664 2.492953 0.000000 2.918285 2.745612 3.992589 2.745797 4.546039 3.749533 2.786585 2.188028 2.772509 4.518622 3.756815 5.862113 1.093064 3.450100 2.174119 3.926966 3.450710 4.273249 5.442298 4.304716 0.000000 5.721585 4.572200 2.525009 4.144347 6.479549 5.120242 2.681212 2.165790 4.908716 6.963666 6.302898 7.620291 3.435834 1.094315 3.893084 2.187366 3.450685 4.989088 8.056234 7.024374 4.341909 0.000000 9.514357 6.231954 5.452527 4.364363 2.178122 3.072514 5.459199 6.839817 4.869159 3.103100 4.358305 1.107324 7.250349 7.959496 8.640036 9.247379 9.564673 3.178554 3.226400 5.191260 6.653491 7.921640 0.000000 8.648994 6.273965 5.121958 4.129034 2.180342 2.731047 5.067702 6.292871 4.893800 3.426387 4.611488 1.103915 6.557372 7.446395 7.877243 8.636399 8.840563 2.551594 3.752942 5.562804 5.931539 7.527887 1.779636 0.000000 9.001831 6.287308 6.222899 4.636961 2.181478 3.431805 5.913592 7.077252 4.897358 2.721950 4.114944 1.104242 7.138661 8.360040 8.455595 9.508473 9.564809 3.776310 2.517401 4.817967 6.334102 8.546816 1.781354 1.785981 0.000000 4.967263 5.780121 4.904010 6.018341 8.443593 7.143554 4.687565 3.446875 6.482642 8.743172 7.880442 9.670878 3.928871 2.176889 3.418660 1.094931 2.172820 7.113376 9.809303 8.416378 5.021870 2.529423 10.129786 9.547723 10.488559 0.000000 2.920159 5.746376 6.128266 6.387388 8.661398 7.558430 5.437246 3.935974 6.536255 8.727850 7.770450 9.951003 3.450273 3.448073 2.178624 2.191312 1.093950 7.737222 9.695582 8.131644 4.346046 4.365173 10.626751 9.860303 10.564569 2.517090 0.000000 5.202287 0.989344 5.010762 3.263133 4.717713 4.422316 3.921720 3.944584 1.986668 3.918884 2.518757 6.215593 3.716879 4.934270 4.559971 5.588722 5.440122 5.370698 4.626690 2.340662 3.384040 5.472560 6.660039 6.825583 6.594777 6.500326 6.264001 0.000000 0.7178790 0.2403926 0.2066239 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= 196 196 197 197 197 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 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= 8256 NPrTT= 42005 LenC2= 7354 LenP2D= 24159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.28209332656 -1149.30664396001 -0.024550633456 -1149.50009479879 -0.193450838773 -1149.51379740736 -0.013702608574 -1149.59734146098 -0.083544053621 -1149.59985283472 -0.002511373738 -1149.60012851335 -0.000275678632 -1149.60022685634 -0.000098342984 -1149.60023528991 -0.000008433578 -1149.60031815971 -0.000082869791 -1149.60031778000 0.000000379709 -1149.60031837953 -0.000000599533 -1149.60031851987 -0.000000140342 -1149.60031854867 -0.000000028797 -1149.60031854975 -0.000000001084 -1149.60031854987 -0.000000000117 -1149.60031854987 0.000000000002 -1149.60031854988 -0.000000000015 -1149.60031855 18 1.145843769668e+03 -5.132378791092e+03 1.621133149313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73361996e-01 3.49813554e-01 1.14836672e+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 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 1 1 -0.005900073 0.042734139 0.017036200 -0.016155818 -0.011982558 0.018308893 0.003798569 -0.050870681 -0.060148193 0.002288575 0.001499645 -0.003405690 0.003967749 0.003807932 -0.003284775 0.000367257 -0.001328168 -0.003843605 -0.006871357 0.044252226 0.054223546 0.006548631 -0.004966327 -0.002432390 0.003618526 0.005283356 0.000428169 0.005741746 0.003431146 0.000401266 -0.002410519 -0.002111072 -0.000253168 0.008507610 0.004706163 -0.008245799 0.003288792 0.002094191 0.001020053 -0.002861789 -0.009960267 -0.005053510 0.004149748 -0.021265119 -0.009367205 -0.004823583 -0.008649484 -0.002005257 -0.007130960 0.000968070 0.002483808 -0.000637195 0.000208424 -0.001590532 0.003114118 0.001858473 0.000583704 0.000683100 -0.000570660 0.007892196 0.001428915 0.001391079 0.000235013 0.001421711 -0.000581917 -0.000526112 0.003573638 -0.002268382 -0.002098806 -0.002157176 0.000432168 -0.003212645 0.002541592 0.002290607 0.002883577 -0.003009900 -0.001972186 0.000407592 -0.002308849 0.001572298 0.001230729 -0.000773060 -0.000003095 -0.001667061 0.060148193 0.013584798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.61397940214 -1149.61403270148 -0.000053299334 -1149.61403033352 0.000002367955 -1149.61403332432 -0.000002990798 -1149.61411292114 -0.000079596826 -1149.61411290696 0.000000014182 -1149.61411307256 -0.000000165597 -1149.61411321842 -0.000000145859 -1149.61411326733 -0.000000048909 -1149.61411326852 -0.000000001196 -1149.61411326859 -0.000000000069 -1149.61411326858 0.000000000015 -1149.61411327 12 1.144896133888e+03 -5.087777603791e+03 1.599419354899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704261 -18.806985 -18.755749 -9.994251 -9.986372 -9.972116 -9.929637 -9.928829 -9.927086 -9.926890 -9.924105 -9.924048 -9.923091 -9.922811 -9.917433 -9.916495 -9.898464 -9.183283 -7.009008 -6.995326 -6.995017 -0.986490 -0.949908 -0.813948 -0.793175 -0.765130 -0.718737 -0.703967 -0.694701 -0.674291 -0.630206 -0.604217 -0.573465 -0.565777 -0.546577 -0.509793 -0.496056 -0.470960 -0.447069 -0.435469 -0.423602 -0.413863 -0.403791 -0.397423 -0.388945 -0.381859 -0.370580 -0.366869 -0.361371 -0.357377 -0.341904 -0.338816 -0.326413 -0.321801 -0.319905 -0.309030 -0.293952 -0.288729 -0.271336 -0.242750 -0.240899 -0.226159 -0.208105 -0.204799 -0.105507 -0.055903 -0.049569 -0.039204 -0.018333 -0.001965 0.020621 0.078142 0.081803 0.094931 0.101734 0.111445 0.124130 0.128318 0.135846 0.141865 0.145588 0.151864 0.154781 0.161473 0.173536 0.180642 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22.765629 22.778842 41.515824 41.543488 217.716303 137.016888 29.116524 29.117089 15.955025 15.955863 15.956117 15.953441 15.954959 15.953250 15.952695 15.955899 15.954374 15.955647 15.955173 15.954391 15.953712 15.956100 21.398091 20.479123 20.497506 20.497511 2.573383 2.606244 1.868229 1.559993 2.299912 1.648482 1.632391 1.638528 2.045616 1.571987 1.648959 1.525705 1.556336 1.635093 1.559662 1.612818 1.332441 1.361510 1.448812 1.417049 1.462115 1.322812 1.277451 1.702236 1.047548 1.729210 1.221834 1.447183 1.650092 1.409689 1.484920 1.652964 1.676577 1.586578 1.805197 1.488440 1.774722 2.389430 1.217658 1.396856 1.693807 1.779030 2.199188 1.785080 1.427984 1.502886 1.627856 2.630731 1.834645 1.499303 1.508623 1.739812 1.109916 1.826019 1.340814 1.240860 1.202459 1.305807 1.479278 1.367867 1.391354 1.416643 1.128751 1.088272 1.277101 1.613346 1.528035 1.259644 1.287861 1.527914 1.502540 1.262987 1.418905 1.599044 1.164253 1.399052 1.573049 1.618084 1.357428 1.413394 2.011986 1.567310 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl 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 H H -0.023235 -0.421858 -0.166217 0.181033 0.470864 -0.522240 -0.022813 0.414935 0.178959 -0.376762 -0.400985 -0.824141 -0.337162 -0.396418 -0.140626 -0.207916 -0.237148 0.268983 0.239095 0.228770 0.276012 0.269302 0.239104 0.230435 0.223523 0.237589 0.257673 0.361247 0.00000 -9.97212 -9.92964 -9.92883 -9.92709 -9.92689 -9.92411 -9.92405 -9.92309 -9.92281 -9.91743 -9.91650 -9.89846 -9.18328 -7.00901 -6.99533 -6.99502 -0.98649 -0.94991 -0.81395 -0.79318 -0.76513 -0.71874 -0.70397 -0.69470 -0.67429 -0.63021 -0.60422 -0.57346 -0.56578 -0.54658 -0.50979 -0.49606 -0.47096 -0.44707 -0.43547 -0.42360 -0.41386 -0.40379 -0.39742 -0.38895 -0.38186 -0.37058 -0.36687 -0.36137 -0.35738 -0.34190 -0.33882 -0.32641 -0.32180 -0.31990 -0.30903 -0.29395 -0.28873 -0.27134 -0.24275 -0.24090 -0.22616 -0.20810 -0.20480 -0.10551 -0.05590 -0.04957 -0.03920 -0.01833 -0.00197 0.02062 0.07814 0.08180 0.09493 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41.51582 41.54349 217.71630 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 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-0.12221 -0.09466 -0.02138 0.11119 -0.19928 -0.28562 -0.33901 -0.01853 -0.04412 -0.10709 -0.10151 -0.12125 -0.16013 0.11820 0.09716 -0.04841 -0.17026 -0.03387 -0.16409 -0.03100 0.03767 0.10928 0.04407 0.04196 -0.30588 -0.09756 -0.12687 0.15776 0.16695 0.11204 0.09050 -0.19165 0.26849 -0.24761 -0.20621 -0.00930 -0.21927 0.09034 -0.11452 0.04482 -0.04855 -0.03943 0.31869 -0.59010 -0.39942 -0.25949 -0.32093 -0.40143 1.02490 -0.12663 0.13128 1.25330 -0.49289 -0.37101 -0.27201 -0.21778 0.47184 -0.21641 -0.63997 -0.02078 -0.27551 0.00191 -0.19067 0.04095 -0.11983 -0.49040 -0.10439 -0.15012 -0.52049 -0.15878 0.41286 0.53313 0.00919 -0.06985 -0.02337 0.06122 0.00033 -0.00618 -0.10998 0.41259 0.00182 -0.00712 0.00215 0.00151 -0.01399 -0.00860 -0.00222 -0.03646 0.04800 -0.00113 -0.03152 0.03019 0.02270 0.05606 0.01963 0.01745 0.00423 -0.01585 0.00234 -0.00671 0.00038 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97460 1.01033 1.08715 0.93080 1.80273 1.78805 1.79677 0.22734 0.22863 0.22822 0.92268 0.73425 0.84244 0.96366 0.69548 0.87049 1.13230 0.85942 0.94807 0.90224 1.18149 1.27789 0.99611 0.41754 0.50261 0.20789 1.13255 0.85913 0.97602 0.87880 1.34932 0.98904 1.02010 0.44680 0.30504 0.26267 1.17429 0.81386 0.74712 0.44990 0.89515 0.83111 0.89956 -0.01609 0.20651 -0.18250 1.17439 0.81404 0.75398 0.39273 0.88604 0.79198 0.90397 -0.10308 0.14698 -0.20458 1.17440 0.81390 0.75196 0.59049 0.88457 0.77295 0.94786 0.10813 0.20762 0.24974 1.17459 0.81368 0.78695 0.41724 0.93109 0.74478 0.79742 0.05330 0.15921 0.10624 1.17438 0.81387 0.75708 0.44847 0.90114 0.87653 0.82209 -0.09552 -0.15040 0.08081 1.17445 0.81382 0.77008 0.36990 0.84642 0.80992 0.87082 0.03648 0.16849 -0.02222 1.17442 0.81403 0.75502 0.55597 0.90437 0.78066 0.91629 0.18761 0.23045 0.04749 1.17432 0.81412 0.74415 0.53317 0.88471 0.82202 0.92982 0.06672 0.23841 0.17213 1.17419 0.81433 0.72325 0.73189 0.90283 0.92172 0.90780 0.19938 0.22567 0.20668 1.17437 0.81389 0.75420 0.55961 0.92422 0.89559 0.79592 0.05717 0.15075 0.17165 1.17439 0.81402 0.75472 0.56031 0.90629 0.90013 0.80112 0.04793 0.21146 0.20238 1.17450 0.81394 0.74896 0.65539 0.95035 0.77660 0.80702 -0.02535 0.02609 0.17867 1.17441 0.81413 0.75517 0.53130 0.93194 0.87627 0.79886 0.08628 0.08140 0.16563 1.17440 0.81407 0.75604 0.53472 0.93121 0.86908 0.80691 0.12310 0.04395 0.18059 0.51184 0.21709 0.51545 0.24848 0.51266 0.26663 0.51116 0.21735 0.51023 0.21439 0.50673 0.25379 0.50972 0.25885 0.51020 0.26768 0.51462 0.24881 0.51133 0.23028 0.48252 0.15622 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 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 H H -0.071487 -0.425571 -0.219492 0.181093 0.443551 -0.501627 0.015499 0.371561 0.161846 -0.366301 -0.379565 -0.807729 -0.297368 -0.372762 -0.106162 -0.215389 -0.234077 0.271077 0.236075 0.220702 0.271490 0.275379 0.239478 0.231439 0.222119 0.236563 0.258391 0.361267 0.00000 8.28485933e-01 2.95800519e-01 9.59377008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1058 0.7518 2.4385 3.3085 -86.6685 -111.4904 -100.7512 10.8029 4.1344 -5.0868 12.9682 -11.8537 -1.1145 10.8029 4.1344 -5.0868 69.4610 -91.6142 13.8272 27.5172 -38.6436 -16.6157 58.8821 -20.1244 -8.6815 -1.9950 -4495.4368 -1020.6479 -1022.1927 215.8051 360.9124 61.2826 -219.4250 418.9269 -260.2541 -1013.2970 -1004.3763 -376.9909 -63.9587 153.7573 24.6054 0 -1149.6141133 9.842E-9 1.748E-5 9.6415159,-8.8129453,-0.8285705,8.0317046,3.0738015,-3.7819335 C01 [X(C14H11Cl1O2)] 0.8284859 0.2958005 0.959377 @ -0.000002019 0.000007577 0.000002563 -0.000034026 0.000016247 -0.000008701 0.000000271 -0.000016870 -0.000021685 0.000060987 0.000021460 -0.000061043 0.000005798 -0.000001161 -0.000002530 -0.000033113 -0.000003492 0.000028518 0.000015992 0.000026191 0.000053693 -0.000050746 0.000001186 0.000003390 -0.000005163 -0.000035540 0.000009699 -0.000009476 -0.000006647 0.000005359 -0.000001058 0.000009570 -0.000013874 0.000021199 0.000009976 -0.000016853 0.000007796 -0.000001926 -0.000004335 0.000035349 -0.000004452 -0.000006546 0.000001332 -0.000022713 -0.000011842 -0.000004841 0.000016633 0.000004768 0.000008468 -0.000011521 -0.000006282 -0.000002858 0.000000422 0.000001166 -0.000004010 -0.000000061 0.000006100 0.000002207 0.000004209 -0.000001053 -0.000005954 0.000000274 0.000000885 -0.000005791 0.000007050 0.000001183 -0.000005944 0.000004528 0.000011366 -0.000001282 -0.000007177 0.000011111 -0.000010787 -0.000004295 0.000006249 -0.000004781 0.000007593 0.000003459 -0.000002771 -0.000002160 -0.000002828 0.000025220 -0.000014900 0.000008062 235.6015999999999 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223482 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26209.inp" -scrdir="/scratch/" chk=000223482-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 000223482 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 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 1 1 34.9688527 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 1.0078250 1.0078250 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 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| 0.000095 0.000033 0.088841 0.020779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.203183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.8479789518 200 464 200 64 64 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900341 0.000000 6.416152 4.043699 0.000000 5.629653 2.425054 2.396146 0.000000 7.394937 4.258916 4.255758 2.485819 0.000000 6.653670 3.712845 2.875275 1.420183 1.412541 0.000000 5.339894 2.938291 1.271058 1.505207 3.824674 2.496888 0.000000 4.112713 3.014489 2.398865 2.623078 5.024903 3.786128 1.503221 0.000000 5.454733 1.404702 3.627528 1.423269 2.855812 2.439239 2.592659 3.233436 0.000000 7.216398 3.743396 5.032124 2.838390 1.419551 2.422674 4.340413 5.332563 2.448368 0.000000 6.318751 2.463102 4.787857 2.459873 2.464335 2.804356 3.872016 4.605837 1.415141 1.409416 0.000000 8.653302 5.776671 5.225433 3.875779 1.518769 2.554468 5.044930 6.308187 4.374297 2.559893 3.858725 0.000000 2.791609 2.971329 3.653270 3.071199 5.226788 4.212674 2.552252 1.418820 3.288219 5.314879 4.494780 6.547073 0.000000 4.627715 4.058098 2.843942 3.877329 6.294054 4.982815 2.511869 1.419652 4.497089 6.659041 5.903617 7.521147 2.454757 0.000000 1.828643 3.981513 4.793578 4.468607 6.602174 5.608798 3.822647 2.429671 4.563059 6.622262 5.722139 7.906656 1.403862 2.799122 0.000000 4.109522 4.843333 4.234705 5.062865 7.477010 6.214628 3.813344 2.453224 5.496770 7.738813 6.878446 8.732820 2.833954 1.408867 2.426084 0.000000 2.794515 4.826403 5.058196 5.318631 7.624472 6.492937 4.343440 2.842096 5.539622 7.737535 6.815454 8.916970 2.464344 2.451485 1.408858 1.415837 0.000000 7.082923 4.573896 2.574881 2.154090 2.179523 1.095960 2.633508 3.966988 3.419079 3.425293 3.899834 2.771918 4.575837 4.990961 5.922503 6.260392 6.671494 0.000000 8.005264 4.626465 6.102860 3.934762 2.180608 3.421260 5.436816 6.405997 3.436345 1.096478 2.167395 2.768949 6.304428 7.742272 7.567832 8.795495 8.732888 4.341192 0.000000 6.535652 2.712065 5.740094 3.453969 3.455400 3.902285 4.767974 5.316258 2.180818 2.176564 1.098043 4.734829 5.055768 6.567697 6.138609 7.423903 7.250508 4.997663 2.492953 0.000000 2.918285 2.745612 3.992589 2.745797 4.546039 3.749532 2.786585 2.188028 2.772508 4.518622 3.756814 5.862113 1.093064 3.450100 2.174120 3.926966 3.450710 4.273249 5.442297 4.304716 0.000000 5.721585 4.572200 2.525009 4.144347 6.479549 5.120241 2.681212 2.165790 4.908716 6.963666 6.302898 7.620292 3.435834 1.094315 3.893083 2.187365 3.450684 4.989087 8.056233 7.024373 4.341909 0.000000 9.514356 6.231954 5.452527 4.364363 2.178122 3.072514 5.459199 6.839817 4.869159 3.103100 4.358305 1.107324 7.250348 7.959496 8.640036 9.247378 9.564673 3.178555 3.226400 5.191260 6.653491 7.921640 0.000000 8.648994 6.273965 5.121958 4.129034 2.180342 2.731047 5.067702 6.292871 4.893800 3.426387 4.611488 1.103916 6.557372 7.446395 7.877243 8.636399 8.840563 2.551595 3.752942 5.562803 5.931539 7.527887 1.779636 0.000000 9.001831 6.287308 6.222899 4.636961 2.181478 3.431805 5.913592 7.077252 4.897358 2.721950 4.114944 1.104241 7.138661 8.360040 8.455595 9.508472 9.564808 3.776310 2.517402 4.817967 6.334101 8.546815 1.781354 1.785981 0.000000 4.967263 5.780121 4.904011 6.018341 8.443593 7.143554 4.687565 3.446875 6.482642 8.743172 7.880442 9.670878 3.928871 2.176889 3.418660 1.094931 2.172819 7.113375 9.809303 8.416378 5.021870 2.529423 10.129786 9.547723 10.488559 0.000000 2.920159 5.746376 6.128266 6.387388 8.661399 7.558430 5.437246 3.935973 6.536255 8.727850 7.770450 9.951004 3.450273 3.448074 2.178623 2.191312 1.093951 7.737221 9.695582 8.131644 4.346047 4.365173 10.626751 9.860303 10.564569 2.517091 0.000000 5.202287 0.989344 5.010763 3.263134 4.717713 4.422316 3.921720 3.944584 1.986667 3.918884 2.518757 6.215593 3.716879 4.934271 4.559971 5.588722 5.440122 5.370697 4.626690 2.340662 3.384040 5.472559 6.660039 6.825583 6.594777 6.500326 6.264002 0.000000 C14H11ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:12,16,14,17,10,11,6,13,5,8,15,4,9,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s2s4;s5;s9s10;s5;s8;s8;s1s13;s14;s15s16;s6;s10;s11;s13;s14;s12;s12;s12;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7178789 0.2403926 0.2066239 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= 8256 NPrTT= 42005 LenC2= 7354 LenP2D= 24159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.31423587743 -1149.05411855659 0.260117320844 -1149.35341724367 -0.299298687084 -1149.50060169058 -0.147184446914 -1149.58816707935 -0.087565388761 -1149.61019309164 -0.022026012300 -1149.61321361343 -0.003020521786 -1149.61399716245 -0.000783549019 -1149.61406841079 -0.000071248337 -1149.61407316946 -0.000004758676 -1149.61409436624 -0.000021196777 -1149.61409446639 -0.000000100145 -1149.61409474225 -0.000000275865 -1149.61409496357 -0.000000221322 -1149.61409501368 -0.000000050109 -1149.61409501705 -0.000000003365 -1149.61409501741 -0.000000000367 -1149.61409501743 -0.000000000020 -1149.61409501747 -0.000000000038 -1149.61409502 19 1.144896507530e+03 -5.087778478693e+03 1.599419897194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 4.76D+02 9.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.31D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 7.04D-01 1.79D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 6.88D-04 2.31D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.09D-07 2.34D-05. 10 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 9.59D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 1.61D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.815 8.802 172.742 16.101 -5.568 103.486 401.425 5.725 387.659 42.623 -21.215 185.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.300S Sun Dec 3 12:27:15 2017 -100.70425 -18.80698 -18.75575 -9.99426 -9.98635 -9.97211 -9.92963 -9.92882 -9.92708 -9.92689 -9.92409 -9.92403 -9.92309 -9.92280 -9.91743 -9.91649 -9.89846 -9.18327 -7.00900 -6.99531 -6.99500 -0.98649 -0.94991 -0.81395 -0.79317 -0.76513 -0.71873 -0.70396 -0.69470 -0.67429 -0.63020 -0.60421 -0.57346 -0.56577 -0.54657 -0.50979 -0.49605 -0.47096 -0.44707 -0.43547 -0.42360 -0.41386 -0.40379 -0.39742 -0.38894 -0.38185 -0.37058 -0.36686 -0.36136 -0.35737 -0.34190 -0.33881 -0.32641 -0.32180 -0.31990 -0.30902 -0.29394 -0.28872 -0.27134 -0.24275 -0.24090 -0.22616 -0.20810 -0.20480 -0.10551 -0.05590 -0.04956 -0.03920 -0.01833 -0.00196 0.02063 0.07818 0.08181 0.09494 0.10174 0.11145 0.12415 0.12831 0.13585 0.14188 0.14561 0.15187 0.15479 0.16148 0.17353 0.18065 0.19699 0.20476 0.21660 0.22307 0.23578 0.24321 0.25038 0.25276 0.26397 0.26628 0.27164 0.28535 0.28958 0.29710 0.30795 0.32405 0.32830 0.33638 0.34081 0.34626 0.35216 0.36360 0.36675 0.36882 0.37825 0.38046 0.38438 0.38930 0.39467 0.39891 0.40565 0.41293 0.41873 0.42405 0.43766 0.45293 0.45904 0.46894 0.48141 0.50238 0.50660 0.52253 0.52425 0.53748 0.54583 0.57773 0.58419 0.60350 0.60911 0.61672 0.63050 0.64174 0.65863 0.67476 0.69117 0.70697 0.71114 0.73344 0.75053 0.77559 0.78434 0.81493 0.81590 0.85933 0.86711 0.87789 0.88569 0.92004 0.93792 0.94303 0.95056 0.96860 0.98019 1.00304 1.03247 1.03735 1.06902 1.07549 1.09239 1.11329 1.11618 1.13512 1.15871 1.16610 1.17976 1.25164 1.26992 1.30570 1.33257 1.42012 1.45676 1.66514 1.73405 5.87430 5.90670 5.90883 8.81329 22.24407 22.39702 22.51072 22.52607 22.54773 22.57232 22.61340 22.62316 22.65938 22.66912 22.67684 22.69754 22.76563 22.77885 41.51583 41.54348 217.71631 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 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 H H -0.071505 -0.425623 -0.219464 0.181140 0.443646 -0.501694 0.015484 0.371534 0.162033 -0.366327 -0.379673 -0.807701 -0.297336 -0.372691 -0.106127 -0.215408 -0.234105 0.271087 0.236090 0.220685 0.271441 0.275331 0.239457 0.231427 0.222097 0.236556 0.258406 0.361243 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 Cl O O C C C C C C C C C C C C C C -0.071505 -0.064381 -0.219464 0.181140 0.443646 -0.230607 0.015484 0.371534 0.162033 -0.130237 -0.158989 -0.114721 -0.025895 -0.097361 -0.106127 0.021148 0.024300 0.00000 -6.09961328e-01 -1.01445622e+00 5.41582159e-01 2.33815258e+02 8.80248408e+00 1.72742449e+02 1.61010648e+01 -5.56772056e+00 1.03486058e+02 -40.7865 -11.1243 -7.4345 -0.0012 -0.0007 0.0009 5.1842 30.3847 38.3968 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 -40.4565 30.3492 38.3077 61.5316 114.1632 128.1633 161.9466 185.0723 192.9480 235.6013 286.1067 310.4630 335.1213 346.2084 353.2871 377.8196 411.7785 435.7217 442.9326 461.0391 505.0216 521.6410 596.1488 637.5827 663.4500 669.5943 702.7752 727.6236 749.0083 774.4223 802.0064 812.9284 853.1777 903.2143 908.5362 928.1764 946.8145 965.8337 985.5250 990.7712 1010.3261 1048.7906 1071.3850 1079.1122 1097.3361 1148.6777 1164.5722 1174.7243 1215.5069 1244.1797 1264.4677 1290.7301 1300.0925 1380.9553 1385.1600 1399.2593 1402.6511 1410.0759 1460.7417 1472.9801 1474.5740 1494.8897 1535.2634 1575.0298 1594.5966 1603.0780 1619.3581 2976.8589 3058.2080 3086.3249 3111.7531 3139.8821 3143.6150 3144.2681 3165.3355 3172.0268 3176.9555 3578.4613 1.0162 5.8701 6.0216 6.2122 6.0997 7.2670 4.7826 4.9944 4.9197 5.3743 4.9001 5.6607 2.8069 1.2985 5.2251 7.0640 3.9197 3.6752 4.3909 5.8977 4.5154 3.4574 4.7065 7.2484 6.6525 3.5596 3.0391 5.2120 4.2155 3.1254 1.4381 1.8636 5.9113 1.4160 1.4422 1.4314 1.4054 2.3887 5.3980 1.3685 1.8501 1.5405 2.2075 2.1201 1.5864 1.8201 1.1917 1.0857 2.6214 3.2040 2.0882 1.3856 1.6962 9.2402 7.0494 1.7489 1.8860 2.8980 2.4026 1.0810 1.1489 2.5347 10.3907 6.9966 6.2807 6.8571 6.6384 1.0387 1.0954 1.0998 1.0880 1.0935 1.0944 1.0873 1.0927 1.0928 1.0987 1.0661 0.0010 0.0032 0.0052 0.0139 0.0468 0.0703 0.0739 0.1008 0.1079 0.1758 0.2363 0.3215 0.1857 0.0917 0.3842 0.5941 0.3916 0.4111 0.5076 0.7386 0.6785 0.5543 0.9855 1.7361 1.7253 0.9403 0.8844 1.6258 1.3934 1.1043 0.5450 0.7256 2.5352 0.6806 0.7014 0.7266 0.7423 1.3128 3.0890 0.7915 1.1127 0.9984 1.4929 1.4546 1.1255 1.4150 0.9523 0.8827 2.2819 2.9222 1.9672 1.3601 1.6891 10.3823 7.9689 2.0175 2.1863 3.3949 3.0206 1.3818 1.4719 3.3372 14.4299 10.2262 9.4094 10.3825 10.2564 5.4234 6.0361 6.1723 6.2071 6.3520 6.3719 6.3335 6.4502 6.4782 6.5334 8.0437 0.7704 1.1862 3.8085 0.9972 1.0237 0.3727 4.3430 2.0929 0.3720 0.9673 1.8110 5.6089 5.4361 96.0643 8.2737 3.0487 5.9735 2.8924 8.9265 2.8833 12.0556 20.8189 3.4029 12.8392 18.1901 5.5231 21.1368 48.0656 32.5422 11.7016 47.6659 30.1441 18.0096 4.8208 6.3594 1.4821 0.9910 37.9468 3.3901 2.6758 2.3199 13.9375 26.5370 76.9812 16.4302 63.7557 16.8672 10.1357 88.3215 28.1579 105.8930 7.3563 157.8724 2.2582 17.0733 32.0319 90.4673 18.4542 15.6714 19.8922 20.4198 47.8940 187.7186 6.5292 34.1903 9.9041 29.8243 38.6635 20.3179 16.3726 12.9329 11.8682 12.1733 6.4249 1.4024 2.7411 10.3711 40.5255 17 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 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 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