Gaussian 09 GINC-KIMIK2028 CBGUSER 000222398 EM64L-G09RevD.01 30-Nov-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 306.5075999999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6944.inp" -scrdir="/scratch/" chk=000222398.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 000222398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 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 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 10 13 19 8 18 18 7 8 9 11 12 10 13 20 14 15 21 16 22 14 23 17 24 17 25 26 19 27 28 1.7095 1.7207 1.7645 1.3963 1.4007 1.1956 1.4787 1.4057 1.4042 1.4029 1.4029 1.4053 1.3967 1.0929 1.3944 1.3969 1.0935 1.3975 1.089 1.3993 1.092 1.3989 1.0897 1.3987 1.0891 1.0888 1.5032 1.114 1.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 11 4 4 6 6 6 13 1 1 8 7 7 15 7 7 16 2 2 9 10 10 13 11 11 17 12 12 17 15 15 16 4 4 5 3 3 3 18 18 27 4 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 19 19 19 19 19 19 18 8 9 9 11 12 12 6 10 10 13 20 20 8 14 14 15 21 21 16 22 22 9 14 14 13 23 23 17 24 24 17 25 25 16 26 26 5 19 19 18 27 28 27 28 28 119.5365 121.9195 120.0846 117.9956 119.9729 119.8102 120.2125 121.2312 116.957 121.5909 119.7468 119.7398 120.5121 119.1732 120.5093 120.3165 119.7089 120.0033 120.2875 119.6893 120.0859 120.2241 118.8864 118.6049 122.5086 117.834 120.9471 121.2186 120.1913 119.748 120.0607 120.187 119.8192 119.9937 120.0107 119.9871 120.0022 123.1322 105.6031 131.2645 108.746 109.6934 109.6885 111.0634 110.7422 106.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 4 4 6 6 6 6 20 20 1 1 8 8 7 7 21 21 7 7 22 22 2 2 9 9 11 11 24 24 12 12 25 25 4 4 4 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 8 8 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 6 10 5 19 11 12 11 12 4 10 4 10 13 20 13 20 15 21 15 21 16 22 16 22 1 14 1 14 2 14 2 14 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 26 3 27 28 3 27 28 86.5216 -98.7955 -2.0857 178.0215 -73.4035 107.3535 106.7969 -72.4461 -6.3815 179.1832 173.4221 -1.0132 -179.6788 -0.0897 0.5138 -179.897 -179.1595 1.0425 0.0803 -179.7177 179.3169 -0.9586 0.0757 179.8003 5.9671 -173.6642 -179.3705 0.9982 179.9735 -0.0015 0.3876 -179.5874 179.9226 0.1427 -0.4511 179.7691 -0.1283 179.8814 179.6691 -0.3212 -0.1845 179.8814 -179.9087 0.1572 179.9891 -0.2317 -0.0358 179.7434 0.0202 179.9912 -179.9896 -0.0185 0.1373 -179.8338 -179.9288 0.1002 174.4537 53.6533 -64.9514 -5.4268 -126.2272 115.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 10440 NPrTT= 51783 LenC2= 8983 LenP2D= 28415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.17D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00607 0.01316 0.01725 0.01781 0.01958 0.02011 0.02061 0.02075 0.02087 0.02098 0.02103 0.02106 0.02109 0.02113 0.02115 0.02118 0.02121 0.02144 0.02172 0.02352 0.03827 0.04493 0.06670 0.07207 0.15569 0.15982 0.15995 0.15999 0.16000 0.16002 0.16043 0.16063 0.16457 0.18051 0.22001 0.22024 0.22611 0.23505 0.23607 0.24322 0.24870 0.24925 0.24983 0.25006 0.25170 0.25466 0.25778 0.26710 0.29416 0.32111 0.32180 0.32248 0.33672 0.33982 0.34496 0.34557 0.34628 0.34867 0.34929 0.34948 0.35121 0.36329 0.41650 0.41693 0.41959 0.43692 0.45255 0.45314 0.45561 0.45689 0.45887 0.45898 0.46211 0.46281 0.49600 0.50671 1.07337 RFO step: Lambda=-4.88508705D-09. 1 2 0.00040871 0.00000019 0.00000017 0.00000003 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 3.42737 3.43603 3.50645 2.69259 2.69021 2.33507 2.82209 2.68531 2.68467 2.68456 2.68420 2.66853 2.65459 2.06583 2.65718 2.66696 2.06938 2.66792 2.07153 2.66075 2.06379 2.67278 2.07006 2.67204 2.07015 2.07017 2.87045 2.07712 2.08127 2.08400 2.13844 2.08672 2.05796 2.11672 2.09041 2.07538 2.09326 2.07900 2.10412 2.09845 2.08321 2.10099 2.08630 2.07292 2.12377 2.10144 2.09235 2.08842 2.10471 2.08606 2.09207 2.07926 2.06892 2.13497 2.04688 2.11245 2.12383 2.10036 2.08648 2.09629 2.09690 2.08978 2.09651 2.08750 2.09784 2.09784 2.16948 1.85340 2.26028 1.95650 1.88618 1.87442 1.92389 1.90829 1.91362 1.86885 -1.39722 -0.17264 2.96255 -0.89717 2.28447 2.25722 -0.84434 -0.13061 3.13729 2.99839 -0.01689 -3.13513 -0.02841 0.01866 3.12539 -3.11068 -0.01664 -0.00879 3.08525 3.11610 -0.05356 0.01360 3.12713 0.10463 -3.01546 3.12094 0.00085 3.12895 -0.00456 0.02258 -3.11093 -3.10693 0.02726 0.01332 -3.13567 -0.00208 3.12931 -3.09622 0.03517 -0.00755 3.12995 -3.12098 0.01652 3.13811 0.00397 -0.01152 3.13753 0.00827 -3.13863 -3.12306 0.01323 -0.00347 -3.13976 -3.14095 0.00595 2.87146 0.76963 -1.33518 -0.27699 -2.37883 1.79955 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00000 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 -0.00003 0.00001 0.00012 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00005 0.00005 0.00003 -0.00023 -0.00025 0.00012 0.00012 0.00018 0.00016 0.00018 0.00016 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00007 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00005 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00063 -0.00059 -0.00069 -0.00063 -0.00059 -0.00069 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00023 -0.00020 0.00016 0.00013 -0.00010 -0.00017 -0.00008 -0.00015 0.00007 0.00005 0.00005 0.00003 -0.00006 -0.00007 -0.00005 -0.00005 -0.00001 -0.00003 0.00007 0.00005 0.00002 -0.00001 -0.00006 -0.00008 0.00008 -0.00002 0.00010 0.00000 0.00002 0.00003 0.00002 0.00004 -0.00012 -0.00008 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00009 -0.00008 -0.00008 -0.00013 -0.00005 0.00000 0.00014 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00008 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00006 -0.00008 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00007 0.00003 0.00003 0.00009 -0.00046 -0.00046 0.00029 0.00025 0.00008 -0.00001 0.00010 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00006 -0.00009 -0.00004 -0.00007 -0.00003 -0.00009 0.00007 0.00000 0.00003 -0.00001 -0.00007 -0.00010 0.00015 0.00001 0.00016 0.00002 0.00000 0.00004 0.00003 0.00007 -0.00015 -0.00011 -0.00001 0.00003 -0.00003 0.00000 0.00004 0.00007 0.00003 0.00002 0.00006 0.00005 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00067 -0.00063 -0.00078 -0.00072 -0.00067 -0.00082 3.42732 3.43603 3.50659 2.69259 2.69018 2.33509 2.82209 2.68530 2.68469 2.68456 2.68423 2.66856 2.65459 2.06583 2.65718 2.66697 2.06937 2.66792 2.07154 2.66075 2.06379 2.67278 2.07006 2.67204 2.07015 2.07017 2.87046 2.07710 2.08126 2.08409 2.13847 2.08671 2.05794 2.11675 2.09041 2.07535 2.09332 2.07891 2.10414 2.09848 2.08321 2.10097 2.08630 2.07294 2.12375 2.10145 2.09236 2.08840 2.10473 2.08607 2.09205 2.07927 2.06893 2.13496 2.04690 2.11243 2.12383 2.10037 2.08647 2.09630 2.09690 2.08977 2.09651 2.08749 2.09784 2.09784 2.16950 1.85340 2.26027 1.95646 1.88615 1.87434 1.92392 1.90832 1.91371 1.86840 -1.39768 -0.17235 2.96279 -0.89709 2.28445 2.25732 -0.84432 -0.13058 3.13732 2.99840 -0.01688 -3.13519 -0.02850 0.01862 3.12532 -3.11070 -0.01674 -0.00872 3.08524 3.11612 -0.05356 0.01353 3.12703 0.10479 -3.01544 3.12110 0.00087 3.12895 -0.00452 0.02261 -3.11086 -3.10709 0.02715 0.01330 -3.13564 -0.00210 3.12931 -3.09618 0.03524 -0.00752 3.12997 -3.12092 0.01657 3.13814 0.00395 -0.01153 3.13746 0.00826 -3.13860 -3.12310 0.01323 -0.00346 -3.13979 -3.14094 0.00592 2.87079 0.76900 -1.33595 -0.27771 -2.37949 1.79873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002584 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.446930e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 10 13 19 8 18 18 7 8 9 11 12 10 13 20 14 15 21 16 22 14 23 17 24 17 25 26 19 27 28 1.8137 1.8183 1.8555 1.4249 1.4236 1.2357 1.4934 1.421 1.4207 1.4206 1.4204 1.4121 1.4047 1.0932 1.4061 1.4113 1.0951 1.4118 1.0962 1.408 1.0921 1.4144 1.0954 1.414 1.0955 1.0955 1.519 1.0992 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 8 6 6 11 4 4 6 6 6 13 1 1 8 7 7 15 7 7 16 2 2 9 10 10 13 11 11 17 12 12 17 15 15 16 4 4 5 3 3 3 18 18 27 4 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 19 19 19 19 19 19 18 8 9 9 11 12 12 6 10 10 13 20 20 8 14 14 15 21 21 16 22 22 9 14 14 13 23 23 17 24 24 17 25 25 16 26 26 5 19 19 18 27 28 27 28 28 119.4046 122.5234 119.5602 117.9125 121.2789 119.7717 118.9104 119.9347 119.1177 120.557 120.2325 119.3594 120.3778 119.5362 118.7695 121.6831 120.4035 119.883 119.6577 120.5912 119.5226 119.8667 119.1329 118.5405 122.325 117.2778 121.0343 121.6865 120.3418 119.5468 120.1088 120.1432 119.7354 120.1209 119.6049 120.1972 120.1972 124.3019 106.1921 129.5047 112.0991 108.0702 107.3962 110.2308 109.3368 109.6421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 4 4 6 6 6 6 20 20 1 1 8 8 7 7 21 21 7 7 22 22 2 2 9 9 11 11 24 24 12 12 25 25 4 4 4 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 8 8 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 6 10 5 19 11 12 11 12 4 10 4 10 13 20 13 20 15 21 15 21 16 22 16 22 1 14 1 14 2 14 2 14 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 26 3 27 28 3 27 107.0775 -80.0551 -9.8913 169.7414 -51.4039 130.8903 129.3289 -48.3769 -7.4833 179.7533 171.7954 -0.968 -179.6298 -1.6277 1.0694 179.0716 -178.2286 -0.9535 -0.5035 176.7716 178.5393 -3.0687 0.7792 179.1712 5.9951 -172.773 178.817 0.0489 179.2755 -0.2615 1.2938 -178.2431 -178.0142 1.5619 0.7631 -179.6609 -0.1189 179.2961 -177.4001 2.0149 -0.4324 179.3328 -178.8189 0.9463 179.8005 0.2274 -0.6599 179.767 0.4737 -179.8303 -178.9381 0.758 -0.199 -179.895 -179.9633 0.3406 164.5227 44.0964 -76.5001 -15.8705 -136.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.5075999999998 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381903 0.000000 5.650849 9.379056 0.000000 2.885780 5.868236 3.884229 0.000000 3.900626 6.586469 2.963532 2.285257 0.000000 4.010839 3.997941 5.800363 2.441599 3.371632 0.000000 5.207355 5.183339 5.547410 2.915415 3.553028 1.478729 0.000000 2.690591 4.477936 5.070160 1.396342 2.751207 1.405747 2.522086 0.000000 4.510552 2.689535 7.121992 3.698932 4.489700 1.404202 2.498032 2.408541 0.000000 1.709460 3.973536 5.880199 2.388275 3.531031 2.453745 3.815953 1.405332 2.801479 0.000000 5.780782 6.075780 4.944776 3.365373 3.083435 2.495491 1.402876 3.258106 3.481533 4.555365 0.000000 6.110190 5.746982 6.367306 3.762456 4.796246 2.493471 1.402908 3.506399 3.218787 4.742289 2.432477 0.000000 3.980644 1.720731 7.699673 4.148349 4.986137 2.422539 3.777245 2.757224 1.396682 2.392543 4.699426 4.511977 0.000000 2.699413 2.687818 7.187278 3.673633 4.616976 2.845673 4.324360 2.428493 2.451382 1.394389 5.168505 5.168690 1.399264 0.000000 7.063736 7.283725 5.282007 4.446834 4.093468 3.775221 2.421138 4.556477 4.697491 5.901093 1.396927 2.801139 5.994325 6.533512 0.000000 7.334042 7.014589 6.625729 4.751984 5.494594 3.774314 2.421433 4.736147 4.508274 6.045866 2.801032 1.397514 5.850250 6.534185 2.422987 0.000000 7.751840 7.695193 6.132971 5.040602 5.205077 4.274370 2.795709 5.165033 5.116681 6.537122 2.423619 2.423904 6.482049 7.119806 1.398937 1.398738 0.000000 3.523208 6.750605 2.660419 1.400734 1.195644 3.268142 3.431023 2.416664 4.548038 3.307723 3.287299 4.457148 5.054884 4.582334 4.232610 5.188897 5.096352 0.000000 4.304403 8.104311 1.764510 2.313928 2.461671 4.521459 4.460402 3.647568 5.865440 4.472272 4.287847 5.198799 6.387829 5.829903 4.898362 5.707662 5.575607 1.503176 0.000000 5.603430 2.839618 7.837772 4.596806 5.242088 2.165364 2.707859 3.404315 1.092907 3.894282 3.619879 3.161705 2.166835 3.436618 4.634493 4.289581 4.913248 5.369542 6.664254 0.000000 5.446649 6.030610 4.590575 3.339169 2.380391 2.709188 2.167502 3.198380 3.628790 4.336148 1.093519 3.422735 4.646144 4.969992 2.165182 3.894539 3.416142 2.955697 4.129833 3.911140 0.000000 6.054056 5.429028 7.046939 4.022929 5.444656 2.705533 2.164635 3.635959 3.168667 4.680447 3.419028 1.088955 4.304552 4.972205 3.890090 2.161249 3.411684 4.983397 5.693073 3.125768 4.321371 0.000000 2.874262 2.848106 7.934281 4.553471 5.428290 3.937623 5.416276 3.424186 3.440224 2.168592 6.234631 6.235603 2.175842 1.091986 7.608766 7.610112 8.211610 5.413606 6.600337 4.336060 5.971354 5.975372 0.000000 7.683315 8.067141 5.218678 5.119360 4.309684 4.649672 3.408404 5.319788 5.555077 6.623191 2.156240 3.890811 6.799265 7.289923 1.089673 3.410831 2.161386 4.626536 5.202499 5.493741 2.489119 4.979763 8.338608 0.000000 8.121311 7.631908 7.462265 5.585391 6.516699 4.648519 3.408665 5.591938 5.269331 6.851654 3.890132 2.157058 6.572824 7.291398 3.409876 1.089102 2.160021 6.117682 6.505724 4.971205 4.983637 2.487254 8.341245 4.310277 0.000000 8.784574 8.720007 6.672017 6.018953 6.079530 5.363196 3.884546 6.230761 6.178468 7.611721 3.409421 3.409880 7.553234 8.208577 2.159910 2.159892 1.088837 5.978181 6.299594 5.908546 4.314384 4.310298 9.300348 2.488979 2.487641 0.000000 4.917261 8.335934 2.383123 2.537354 3.200033 4.560181 4.251264 3.889600 5.949430 4.890449 4.190271 4.706908 6.622950 6.207849 4.594108 5.065401 5.015566 2.168911 1.113995 6.655313 4.313576 5.174057 7.051845 4.994928 5.747664 5.670408 0.000000 3.902965 8.328008 2.382941 2.624523 3.147187 5.040854 5.221213 3.940990 6.307656 4.469029 5.234567 5.919100 6.626953 5.863233 5.941276 6.547937 6.560164 2.164741 1.113832 7.204162 5.055357 6.255517 6.497217 6.297265 7.288509 7.308887 1.789578 0.000000 0.3382502 0.2163061 0.1433827 -10.05906 -9.99191 -9.98443 -9.97996 -9.97876 -9.94595 -9.93894 -9.93212 -9.92806 -9.91569 -9.91426 -9.91337 -9.91241 -9.91102 -9.21000 -9.20140 -9.18602 -7.03552 -7.02678 -7.02186 -7.02102 -7.01326 -7.01261 -7.01218 -6.99736 -6.99729 -1.06310 -0.98992 -0.86042 -0.83579 -0.81865 -0.80539 -0.77867 -0.72381 -0.71049 -0.69003 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0.68247 0.68686 0.69970 0.70608 0.74308 0.74844 0.75606 0.77236 0.81948 0.82603 0.83789 0.85195 0.86586 0.87764 0.88792 0.90391 0.91358 0.91803 0.93257 0.95228 0.96657 1.00187 1.01745 1.01840 1.04764 1.06135 1.07886 1.11077 1.12271 1.15015 1.17246 1.18467 1.20311 1.24111 1.26472 1.26845 1.34387 1.40038 1.50291 1.69137 1.75527 5.85554 5.86582 5.88495 5.88698 5.89158 5.89423 5.89673 5.90506 5.91252 8.68643 8.81419 8.89967 22.24108 22.37058 22.41435 22.49981 22.54410 22.55399 22.56213 22.60472 22.64660 22.65882 22.67736 22.68540 22.78326 22.78972 41.52341 41.53798 217.57079 217.72354 217.82829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72885 -100.72018 -100.70544 -18.83137 -18.79359 -10.05906 -9.99191 -9.98443 -9.97996 -9.97876 -9.94595 -9.93894 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74382 1.22404 0.97451 1.00954 1.09115 0.92011 1.80329 1.78385 1.80173 0.22671 0.22820 0.22735 0.93692 0.69044 0.91105 0.92267 0.53198 0.93411 0.74381 1.22404 0.97440 1.00981 1.08893 0.92444 1.79188 1.79536 1.80172 0.22761 0.22739 0.22754 0.79182 0.83541 0.90898 0.69973 0.77592 0.94528 0.74382 1.22405 0.97384 1.01179 1.08727 0.91490 1.79486 1.79967 1.79399 0.22788 0.22755 0.22779 0.82421 0.88466 0.81521 0.78115 0.88514 0.74483 1.13227 0.85937 0.94136 0.89499 1.12255 1.15575 1.18694 0.28763 0.32513 0.36750 1.13247 0.85914 0.97807 0.83964 1.16644 1.14352 1.09715 0.37655 0.36731 0.19522 1.17431 0.81375 0.75539 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AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548586 0.000000 5.558826 9.712268 0.000000 3.021577 6.029236 4.023454 0.000000 3.605189 6.800318 3.119303 2.352907 0.000000 4.125675 4.118182 6.130885 2.463777 3.686430 0.000000 5.345970 5.297735 6.029005 2.939545 4.068914 1.493386 0.000000 2.794411 4.611842 5.251359 1.424856 2.834790 1.421004 2.555646 0.000000 4.617645 2.786825 7.451599 3.740695 4.769838 1.420667 2.518299 2.434669 0.000000 1.813688 4.079092 5.952266 2.445914 3.412271 2.460424 3.844600 1.412127 2.804323 0.000000 5.777230 6.403611 5.178358 3.100849 3.544169 2.539946 1.420607 3.172462 3.674046 4.523216 0.000000 6.434994 5.635975 7.168659 4.073133 5.462087 2.520788 1.420419 3.696923 3.070930 4.882539 2.446783 0.000000 4.076998 1.818270 7.933267 4.211824 5.109722 2.449754 3.810530 2.793585 1.404747 2.402994 4.874387 4.424673 0.000000 2.778749 2.781178 7.301064 3.744969 4.562680 2.873210 4.366286 2.461107 2.463949 1.406118 5.254793 5.209871 1.408007 0.000000 7.117038 7.575082 5.678077 4.287541 4.660247 3.832183 2.457474 4.533927 4.858500 5.910065 1.411295 2.821677 6.150395 6.629061 0.000000 7.659802 6.942103 7.534417 5.034276 6.243377 3.821508 2.460054 4.915422 4.423546 6.189770 2.825870 1.411804 5.803304 6.595030 2.444535 0.000000 7.960177 7.816045 6.870855 5.126240 5.912988 4.337705 2.844733 5.258906 5.168483 6.627501 2.451305 2.448965 6.548038 7.209231 1.414373 1.413980 0.000000 3.347792 6.927567 2.805530 1.423596 1.235663 3.460760 3.763915 2.459399 4.718214 3.230019 3.392759 5.042629 5.135938 4.556990 4.469669 5.820226 5.584410 0.000000 4.144337 8.281048 1.855535 2.353705 2.494425 4.699308 4.776170 3.703798 6.026744 4.429283 4.296682 5.874102 6.470352 5.821088 5.066426 6.455502 6.105715 1.518976 0.000000 5.710735 2.915191 8.226163 4.630688 5.595276 2.176292 2.715732 3.427991 1.093191 3.897285 3.884546 2.860957 2.172912 3.448896 4.850231 4.081815 4.938279 5.582316 6.868468 0.000000 5.303987 6.511077 4.450734 2.834221 2.593655 2.761051 2.183448 3.004231 3.924628 4.240126 1.095066 3.441334 4.918138 5.081394 2.172641 3.920184 3.439849 2.709706 3.753107 4.320183 0.000000 6.485601 5.118969 7.938378 4.486636 6.104459 2.724386 2.180324 3.907247 2.874670 4.879932 3.440509 1.096208 4.102912 4.993350 3.917778 2.176293 3.440930 5.637792 6.490512 2.566803 4.348898 0.000000 2.916533 2.927624 7.972818 4.622829 5.278102 3.965305 5.458356 3.452144 3.456475 2.180198 6.322379 6.276092 2.188744 1.092108 7.705971 7.669469 8.301015 5.330320 6.532780 4.353770 6.086213 5.995474 0.000000 7.649719 8.455339 5.399269 4.836298 4.778130 4.709350 3.446115 5.244490 5.773461 6.594717 2.171742 3.917009 7.008601 7.395287 1.095429 3.439108 2.180562 4.707894 5.156246 5.804479 2.493572 5.013153 8.447085 0.000000 8.526882 7.431674 8.523709 5.974758 7.314168 4.693886 3.449304 5.820894 5.117288 7.034072 3.921328 2.174272 6.463481 7.341178 3.439353 1.095474 2.180377 6.841802 7.411583 4.641705 5.015628 2.501097 8.388046 4.347814 0.000000 9.003658 8.839495 7.462241 6.113663 6.808674 5.433163 3.940217 6.332686 6.235368 7.710943 3.443796 3.442231 7.623563 8.304404 2.181558 2.181204 1.095486 6.484071 6.866526 5.938270 4.343452 4.346216 9.396092 2.514924 2.514730 0.000000 4.787134 8.502053 2.432371 2.485832 3.256423 4.687370 4.505981 3.901823 6.075037 4.835352 4.050947 5.406855 6.686488 6.194493 4.620642 5.842380 5.496037 2.161056 1.099165 6.824283 3.766663 6.038972 6.994375 4.760521 6.727887 6.190132 0.000000 3.734774 8.454002 2.424456 2.736242 3.092849 5.192936 5.495529 4.006940 6.427803 4.432150 5.215504 6.559951 6.672952 5.833777 6.068554 7.253487 7.038539 2.151318 1.101358 7.356583 4.695922 7.043463 6.405368 6.227352 8.167574 7.828428 1.798613 0.000000 0.3087208 0.2098465 0.1326023 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 10440 NPrTT= 51783 LenC2= 8884 LenP2D= 27963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.03768406267 -2068.01938216278 0.018301899889 -2068.20549517532 -0.186113012541 -2067.72623850990 0.479256665425 -2068.30365936532 -0.577420855424 -2068.34266230096 -0.039002935634 -2068.34614786357 -0.003485562611 -2068.34626123633 -0.000113372765 -2068.34628408297 -0.000022846643 -2068.34628676260 -0.000002679628 -2068.34647805332 -0.000191290714 -2068.34647845728 -0.000000403967 -2068.34647822075 0.000000236537 -2068.34647864827 -0.000000427526 -2068.34647866470 -0.000000016432 -2068.34647866627 -0.000000001567 -2068.34647866651 -0.000000000235 -2068.34647866649 0.000000000015 -2068.34647866651 -0.000000000016 -2068.34647867 19 2.062351093303e+03 -8.345734226525e+03 2.484116851572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99569555e-01 -5.46301651e-01 -9.31286662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 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 0.010424748 0.047351068 -0.008541733 0.035645886 -0.029379247 0.008469052 -0.029380455 0.021616200 0.021547756 -0.006245052 0.000012185 -0.016973613 0.003938210 -0.004324493 0.066579217 0.002686021 0.001341754 0.000451682 0.005768793 0.004112178 -0.001533235 0.006889776 -0.003696670 0.001376796 -0.002580351 -0.005496746 0.000078776 -0.007703475 -0.034142658 0.005645705 0.001089367 0.006106387 0.008406883 0.003304067 -0.003285928 -0.004697269 -0.018704482 0.016685122 -0.005311870 0.005658224 0.001185307 0.001018523 -0.006977223 0.001779959 0.008182078 -0.003424964 -0.006554323 -0.008165735 -0.010282175 -0.003705349 0.000179160 -0.000206668 0.003476128 -0.058436809 0.009709317 -0.003460229 -0.027301036 -0.000081183 -0.000224906 0.000320914 0.000498025 -0.000649961 0.000571681 0.003135940 -0.000452376 -0.003216336 0.000623593 0.000155549 0.000052237 -0.002295036 0.000814421 0.003074442 -0.001536167 -0.002568587 -0.003393724 -0.004408700 -0.001696292 -0.000076932 0.005740179 0.001259859 0.006799475 -0.001286215 -0.006258354 0.004893916 0.066579217 0.014777920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2068.36748244665 -2068.36750288339 -0.000020436746 -2068.36750295257 -0.000000069177 -2068.36750297548 -0.000000022907 -2068.36750303438 -0.000000058901 -2068.36750304034 -0.000000005962 -2068.36750304053 -0.000000000196 -2068.36750304068 -0.000000000143 -2068.36750304063 0.000000000047 -2068.36750304 9 2.061160396977e+03 -8.261338669455e+03 2.442510907410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729787 -100.721084 -100.707820 -18.841730 -18.797608 -10.066896 -10.004667 -9.998355 -9.992898 -9.986486 -9.958933 -9.950031 -9.942747 -9.938693 -9.923578 -9.922192 -9.921796 -9.921209 -9.920807 -9.208622 -9.200052 -9.186379 -7.034695 -7.026001 -7.020472 -7.020161 -7.013005 -7.012001 -7.011611 -6.998007 -6.997832 -1.046148 -0.977028 -0.846853 -0.811347 -0.801234 -0.796227 -0.773800 -0.726224 -0.711644 -0.690650 -0.682286 -0.665677 -0.601898 -0.589159 -0.564970 -0.548934 -0.535858 -0.487511 -0.482847 -0.478576 -0.460051 -0.454217 -0.440434 -0.431165 -0.418440 -0.417033 -0.403756 -0.394735 -0.389311 -0.387729 -0.379420 -0.377639 -0.363880 -0.358339 -0.340786 -0.330034 -0.322267 -0.318133 -0.298757 -0.295726 -0.293656 -0.285414 -0.272281 -0.268183 -0.265038 -0.260710 -0.241924 -0.238140 -0.230272 -0.088470 -0.080127 -0.071753 -0.057618 -0.053190 -0.042053 -0.038836 -0.011940 0.054863 0.062782 0.079739 0.084339 0.090028 0.111973 0.120103 0.128430 0.130190 0.130889 0.136295 0.150133 0.151644 0.165052 0.175927 0.186833 0.192608 0.195248 0.199253 0.223203 0.236755 0.242326 0.251377 0.257676 0.262851 0.264919 0.279653 0.282461 0.294054 0.304514 0.316161 0.318208 0.323348 0.334960 0.336375 0.346564 0.350909 0.354561 0.357373 0.360733 0.363931 0.371655 0.383745 0.385778 0.387989 0.395444 0.398710 0.409333 0.416587 0.433665 0.440467 0.450014 0.455594 0.475101 0.477217 0.488977 0.499862 0.516408 0.523349 0.536772 0.565531 0.577002 0.587156 0.590389 0.603561 0.607348 0.618194 0.625341 0.630640 0.643740 0.653899 0.663342 0.675689 0.678768 0.693558 0.704619 0.719272 0.729066 0.752650 0.761729 0.792348 0.811987 0.830093 0.832396 0.861654 0.875937 0.888134 0.903068 0.909946 0.922684 0.935753 0.943221 0.959661 0.981008 0.994989 1.004093 1.035223 1.050946 1.080058 1.103991 1.114374 1.140615 1.168843 1.180190 1.199151 1.240864 1.250721 1.277354 1.364608 1.393116 1.494160 1.672058 1.737867 5.856591 5.865886 5.884215 5.885618 5.891783 5.893424 5.894309 5.904086 5.913155 8.651084 8.771350 8.852089 22.225393 22.352641 22.406537 22.488751 22.532133 22.543009 22.551131 22.594085 22.635096 22.645940 22.665065 22.673679 22.757433 22.766232 41.509867 41.522597 217.525525 217.667942 217.765156 137.016867 137.016871 137.017119 29.114807 29.116211 15.957241 15.955103 15.955030 15.956145 15.955951 15.953447 15.953788 15.953385 15.954264 15.954530 15.955743 15.956102 15.954355 15.955685 21.398394 21.398164 21.398455 20.478963 20.478903 20.498053 20.497925 20.478766 20.497722 20.497798 20.498265 20.498502 2.500405 2.804399 1.856809 2.535535 1.834640 2.276017 2.168675 2.002760 2.163210 1.616393 1.775874 2.214991 1.637571 2.028828 1.506711 1.617804 1.659262 1.356070 1.494268 1.315743 1.600590 1.198348 1.935138 1.783008 1.689112 1.477657 1.351628 1.554803 1.617817 1.581065 1.835752 1.711090 1.605356 1.933759 1.097625 1.856222 1.552659 1.390753 2.243771 1.992248 2.377545 2.408197 2.436182 2.343480 2.390572 1.638064 1.151845 1.805490 1.381902 1.704879 2.039548 1.786250 2.699423 1.423991 1.718960 2.528914 2.709800 1.971899 2.124282 1.656019 1.537063 1.490157 1.565135 1.180010 1.177645 1.365559 1.668482 1.369288 1.438400 1.698924 1.483287 1.633489 1.493505 1.079851 1.792211 1.259411 1.299752 1.341565 1.381906 1.527751 1.703044 1.420094 1.352363 1.292817 1.545034 1.493570 1.641008 1.974419 1.637759 1.728852 1.710670 1.782903 1.777611 1.959370 2.049998 1.955069 1.947998 1.799881 1.697369 1.720110 1.792861 1.869614 1.984130 1.718202 1.803360 2.053970 1.975770 2.164769 2.436302 1.772331 2.012525 2.084346 2.999837 1.952236 2.485257 2.891948 2.245585 2.071802 2.593563 2.599073 2.285482 2.194172 3.002621 3.123540 2.720766 2.935787 2.206086 2.449751 2.862644 2.876839 2.847988 3.018423 2.920310 2.879944 2.905928 2.839547 2.617039 2.573271 2.851926 2.731537 2.693825 2.943377 2.883388 2.853507 2.905618 2.935136 3.079770 2.963039 2.927581 2.908749 2.998161 3.092259 3.033696 3.095867 2.940563 2.943731 2.652920 3.226568 3.286040 3.225602 2.797076 3.129182 2.778494 2.955324 2.885540 3.018568 2.918339 2.941351 5.188520 5.407412 16.517549 16.515330 16.537807 16.539309 16.562027 16.544741 16.540094 16.547363 16.519200 34.764926 34.843816 34.903444 57.408546 57.406477 57.404414 57.407046 57.407594 57.406565 57.387403 57.403525 57.402017 57.398256 57.397540 57.393382 57.387106 57.379361 105.842063 105.843850 561.723878 561.897901 562.007159 2.061160396977D+03 PT4071.900S 2017-11-30T19:34:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl 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 0.038528 0.005916 0.037394 -0.273488 -0.155502 0.271229 0.287614 0.320645 -0.365900 -0.301815 -0.379925 -0.398377 -0.149057 -0.234638 -0.244565 -0.226110 -0.240033 0.338420 -0.743151 0.280584 0.288046 0.252224 0.280238 0.240921 0.234445 0.236755 0.301702 0.297903 0.00000 -10.06690 -10.00467 -9.99835 -9.99290 -9.98649 -9.95893 -9.95003 -9.94275 -9.93869 -9.92358 -9.92219 -9.92180 -9.92121 -9.92081 -9.20862 -9.20005 -9.18638 -7.03470 -7.02600 -7.02047 -7.02016 -7.01300 -7.01200 -7.01161 -6.99801 -6.99783 -1.04615 -0.97703 -0.84685 -0.81135 -0.80123 -0.79623 -0.77380 -0.72622 -0.71164 -0.69065 -0.68229 -0.66568 -0.60190 -0.58916 -0.56497 -0.54893 -0.53586 -0.48751 -0.48285 -0.47858 -0.46005 -0.45422 -0.44043 -0.43117 -0.41844 -0.41703 -0.40376 -0.39474 -0.38931 -0.38773 -0.37942 -0.37764 -0.36388 -0.35834 -0.34079 -0.33003 -0.32227 -0.31813 -0.29876 -0.29573 -0.29366 -0.28541 -0.27228 -0.26818 -0.26504 -0.26071 -0.24192 -0.23814 -0.23027 -0.08847 -0.08013 -0.07175 -0.05762 -0.05319 -0.04205 -0.03884 -0.01194 0.05486 0.06278 0.07974 0.08434 0.09003 0.11197 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97491 1.00977 1.09227 0.92825 1.80280 1.78213 1.80230 0.22708 0.22887 0.22758 0.92635 0.66134 0.91494 0.94184 0.56662 0.95968 0.74384 1.22401 0.97474 1.01012 1.09078 0.92830 1.79035 1.79475 1.80229 0.22818 0.22782 0.22779 0.76667 0.82264 0.91265 0.71772 0.80279 0.97063 0.74384 1.22402 0.97419 1.01196 1.08867 0.92181 1.79528 1.79763 1.79421 0.22819 0.22799 0.22814 0.82535 0.85525 0.81331 0.82028 0.87043 0.78269 1.13235 0.85930 0.94579 0.90820 1.13632 1.11885 1.17737 0.33668 0.29470 0.37112 1.13257 0.85907 0.98287 0.85564 1.11691 1.18631 1.06548 0.36373 0.39141 0.20867 1.17435 0.81379 0.75487 0.46955 0.92397 0.89943 0.77846 -0.11462 -0.20215 0.23209 1.17434 0.81390 0.75157 0.45725 0.88491 0.86855 0.85123 -0.10744 -0.02482 -0.00556 1.17436 0.81383 0.76150 0.33562 0.81667 0.86959 0.86237 -0.06742 -0.06963 0.17637 1.17435 0.81396 0.74985 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0.19722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl 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 -0.014591 -0.036076 -0.003235 -0.280689 -0.162667 0.270256 0.336063 0.326733 -0.352236 -0.247002 -0.385260 -0.397873 -0.114485 -0.252175 -0.240747 -0.226820 -0.234342 0.322136 -0.699003 0.284464 0.266384 0.247738 0.286810 0.236981 0.231718 0.234865 0.301230 0.301824 0.00000 -4.53793751e-01 -7.88474999e-01 -1.02608080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1534 -2.0041 -2.6080 3.4855 -124.8686 -128.7022 -134.8408 8.5854 1.1829 -4.5894 4.6020 0.7683 -5.3703 8.5854 1.1829 -4.5894 -92.0646 -128.7128 -23.6042 -27.4963 -46.0996 -2.9050 -26.8543 -43.7952 -50.4262 5.1867 -4730.3629 -4520.1147 -474.3316 528.6443 88.6004 444.8519 -207.7361 117.1245 -184.6158 -1595.8453 -900.4542 -841.4593 -60.8417 106.2983 105.2682 0 -2068.367503 4.891E-9 1.026E-5 3.4214422,0.571218,-3.9926601,6.3830565,0.8794602,-3.4120896 C01 [X(C14H9Cl3O2)] -0.4537938 -0.788475 -1.0260808 @ -0.000009336 -0.000002855 -0.000000567 0.000004897 0.000009457 -0.000009254 -0.000015721 0.000004110 0.000015905 0.000000007 0.000021359 0.000008422 0.000006868 -0.000002062 0.000035584 -0.000011427 0.000007925 -0.000000739 0.000019273 0.000005742 0.000008023 -0.000009831 -0.000024128 -0.000000275 0.000008244 0.000005951 -0.000006209 0.000009917 0.000026920 -0.000013722 0.000000669 0.000002016 -0.000003566 -0.000007253 -0.000007615 0.000000887 0.000008600 -0.000000278 -0.000006792 -0.000009648 0.000001393 -0.000005948 0.000002906 -0.000008432 0.000005017 0.000009064 -0.000003304 0.000000244 -0.000001742 -0.000007022 0.000007898 -0.000010299 -0.000008777 -0.000036638 0.000000662 -0.000009932 -0.000023024 0.000004307 0.000003262 -0.000001287 0.000001186 -0.000002913 0.000004090 0.000001635 0.000000398 -0.000003975 0.000000455 0.000010194 -0.000008101 0.000004605 -0.000004289 0.000006985 0.000005314 -0.000005320 0.000002552 0.000004019 -0.000006924 0.000006150 -0.000007800 -0.000004719 0.000009870 -0.000009572 -0.000000153 0.000008470 306.5075999999998 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000222398 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.5075999999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9347.inp" -scrdir="/scratch/" chk=000222398-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 000222398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 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 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000138 0.000044 0.011738 0.004250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.351511e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.2998932908 232 528 232 80 80 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 0 306.5075999999998 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548586 0.000000 5.558826 9.712268 0.000000 3.021576 6.029236 4.023455 0.000000 3.605189 6.800318 3.119303 2.352907 0.000000 4.125674 4.118182 6.130884 2.463777 3.686430 0.000000 5.345970 5.297735 6.029004 2.939545 4.068914 1.493386 0.000000 2.794411 4.611842 5.251359 1.424856 2.834790 1.421004 2.555646 0.000000 4.617644 2.786825 7.451598 3.740694 4.769838 1.420667 2.518300 2.434669 0.000000 1.813688 4.079092 5.952266 2.445913 3.412272 2.460424 3.844600 1.412127 2.804323 0.000000 5.777230 6.403611 5.178358 3.100849 3.544169 2.539946 1.420606 3.172462 3.674046 4.523216 0.000000 6.434994 5.635975 7.168659 4.073133 5.462088 2.520788 1.420420 3.696924 3.070930 4.882539 2.446783 0.000000 4.076997 1.818270 7.933267 4.211824 5.109722 2.449755 3.810530 2.793585 1.404748 2.402994 4.874387 4.424674 0.000000 2.778749 2.781179 7.301064 3.744968 4.562680 2.873210 4.366286 2.461107 2.463949 1.406119 5.254793 5.209872 1.408007 0.000000 7.117037 7.575082 5.678076 4.287541 4.660247 3.832182 2.457474 4.533926 4.858499 5.910064 1.411295 2.821676 6.150395 6.629061 0.000000 7.659802 6.942102 7.534416 5.034275 6.243376 3.821508 2.460054 4.915422 4.423545 6.189769 2.825870 1.411803 5.803304 6.595030 2.444535 0.000000 7.960177 7.816045 6.870855 5.126240 5.912989 4.337705 2.844733 5.258906 5.168483 6.627500 2.451305 2.448965 6.548039 7.209232 1.414373 1.413980 0.000000 3.347792 6.927567 2.805530 1.423596 1.235664 3.460759 3.763915 2.459399 4.718213 3.230019 3.392759 5.042629 5.135938 4.556990 4.469668 5.820225 5.584410 0.000000 4.144337 8.281049 1.855535 2.353706 2.494425 4.699307 4.776170 3.703798 6.026744 4.429283 4.296683 5.874102 6.470352 5.821088 5.066426 6.455502 6.105716 1.518976 0.000000 5.710735 2.915191 8.226162 4.630688 5.595275 2.176293 2.715732 3.427991 1.093192 3.897284 3.884545 2.860957 2.172912 3.448896 4.850231 4.081814 4.938279 5.582315 6.868468 0.000000 5.303986 6.511077 4.450734 2.834221 2.593654 2.761050 2.183448 3.004231 3.924628 4.240125 1.095067 3.441335 4.918138 5.081394 2.172641 3.920184 3.439850 2.709705 3.753106 4.320183 0.000000 6.485601 5.118969 7.938379 4.486637 6.104459 2.724386 2.180325 3.907248 2.874671 4.879931 3.440510 1.096209 4.102913 4.993351 3.917779 2.176293 3.440930 5.637792 6.490512 2.566803 4.348899 0.000000 2.916533 2.927625 7.972818 4.622829 5.278102 3.965305 5.458356 3.452144 3.456476 2.180199 6.322379 6.276093 2.188743 1.092108 7.705972 7.669469 8.301015 5.330320 6.532781 4.353770 6.086213 5.995475 0.000000 7.649719 8.455339 5.399269 4.836298 4.778130 4.709350 3.446115 5.244490 5.773461 6.594717 2.171742 3.917009 7.008602 7.395288 1.095429 3.439107 2.180563 4.707893 5.156246 5.804479 2.493573 5.013153 8.447085 0.000000 8.526882 7.431673 8.523709 5.974757 7.314168 4.693886 3.449304 5.820893 5.117287 7.034071 3.921328 2.174271 6.463481 7.341178 3.439352 1.095474 2.180376 6.841801 7.411583 4.641704 5.015628 2.501097 8.388046 4.347813 0.000000 9.003657 8.839494 7.462240 6.113662 6.808674 5.433162 3.940217 6.332685 6.235368 7.710942 3.443795 3.442231 7.623563 8.304403 2.181557 2.181204 1.095485 6.484070 6.866525 5.938270 4.343452 4.346216 9.396092 2.514924 2.514730 0.000000 4.787133 8.502053 2.432371 2.485832 3.256422 4.687369 4.505981 3.901823 6.075036 4.835352 4.050948 5.406855 6.686488 6.194493 4.620642 5.842380 5.496037 2.161055 1.099165 6.824283 3.766662 6.038972 6.994375 4.760521 6.727887 6.190132 0.000000 3.734773 8.454002 2.424456 2.736242 3.092849 5.192935 5.495528 4.006939 6.427802 4.432149 5.215504 6.559951 6.672952 5.833776 6.068554 7.253487 7.038539 2.151318 1.101358 7.356583 4.695921 7.043463 6.405368 6.227352 8.167573 7.828427 1.798612 0.000000 C14H9Cl3O2 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 0 306.5075999999998 AuxInfo=1/0/N:17,15,16,11,12,9,14,19,7,13,6,10,18,8,3,2,1,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s1s8;s7;s7;s2s9;s10s13;s11;s12;s15s16;s4s5;s3s18;s9;s11;s12;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087208 0.2098465 0.1326023 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= 10440 NPrTT= 51783 LenC2= 8884 LenP2D= 27963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.07276823293 -2067.99815936002 0.074608872912 -2068.19090441711 -0.192745057091 -2067.81428482625 0.376619590862 -2068.33658378378 -0.522298957534 -2068.36185285590 -0.025269072122 -2068.36728619850 -0.005433342593 -2068.36744099269 -0.000154794188 -2068.36746884798 -0.000027855291 -2068.36747203362 -0.000003185643 -2068.36753267366 -0.000060640045 -2068.36753275843 -0.000000084764 -2068.36753256169 0.000000196739 -2068.36753318781 -0.000000626125 -2068.36753325075 -0.000000062940 -2068.36753325327 -0.000000002516 -2068.36753325342 -0.000000000146 -2068.36753325345 -0.000000000030 -2068.36753325346 -0.000000000018 -2068.36753325 19 2.061160369083e+03 -8.261338641962e+03 2.442510846335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603051. 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= 27028 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= 1.40D-14 1.15D-09 XBig12= 4.32D+02 1.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 9.74D+01 2.57D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 6.53D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 9.68D-04 3.10D-03. 76 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 2.43D-07 3.30D-05. 17 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 3.41D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 6.63D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.136 13.735 221.203 9.122 -4.282 104.396 413.865 17.774 396.958 30.649 -16.332 207.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4918.700S 2017-11-30T20:44:10.000+01:00 -100.72981 -100.72107 -100.70782 -18.84173 -18.79762 -10.06690 -10.00466 -9.99836 -9.99289 -9.98648 -9.95893 -9.95003 -9.94275 -9.93868 -9.92358 -9.92219 -9.92179 -9.92120 -9.92080 -9.20864 -9.20004 -9.18638 -7.03471 -7.02599 -7.02049 -7.02018 -7.01301 -7.01199 -7.01160 -6.99800 -6.99783 -1.04615 -0.97703 -0.84685 -0.81135 -0.80123 -0.79622 -0.77380 -0.72622 -0.71164 -0.69065 -0.68229 -0.66568 -0.60190 -0.58916 -0.56497 -0.54893 -0.53586 -0.48751 -0.48285 -0.47857 -0.46005 -0.45421 -0.44043 -0.43117 -0.41844 -0.41703 -0.40376 -0.39474 -0.38931 -0.38773 -0.37942 -0.37764 -0.36388 -0.35834 -0.34079 -0.33004 -0.32227 -0.31813 -0.29876 -0.29573 -0.29368 -0.28542 -0.27227 -0.26818 -0.26504 -0.26071 -0.24192 -0.23814 -0.23027 -0.08847 -0.08013 -0.07175 -0.05762 -0.05319 -0.04205 -0.03884 -0.01194 0.05486 0.06278 0.07975 0.08434 0.09003 0.11197 0.12011 0.12843 0.13019 0.13090 0.13629 0.15013 0.15164 0.16505 0.17591 0.18683 0.19263 0.19525 0.19925 0.22323 0.23675 0.24231 0.25138 0.25767 0.26283 0.26491 0.27966 0.28247 0.29404 0.30453 0.31617 0.31816 0.32336 0.33495 0.33636 0.34659 0.35091 0.35458 0.35737 0.36072 0.36393 0.37165 0.38375 0.38578 0.38800 0.39542 0.39870 0.40934 0.41658 0.43365 0.44049 0.45001 0.45560 0.47512 0.47723 0.48897 0.49988 0.51642 0.52334 0.53677 0.56555 0.57700 0.58717 0.59040 0.60360 0.60736 0.61819 0.62533 0.63063 0.64379 0.65391 0.66332 0.67570 0.67877 0.69355 0.70459 0.71927 0.72905 0.75265 0.76172 0.79235 0.81199 0.83009 0.83239 0.86165 0.87595 0.88814 0.90307 0.90995 0.92268 0.93576 0.94325 0.95968 0.98103 0.99500 1.00412 1.03524 1.05096 1.08007 1.10399 1.11440 1.14064 1.16887 1.18020 1.19921 1.24087 1.25072 1.27736 1.36459 1.39311 1.49415 1.67203 1.73785 5.85658 5.86586 5.88418 5.88559 5.89178 5.89339 5.89429 5.90406 5.91310 8.65108 8.77135 8.85209 22.22540 22.35264 22.40654 22.48875 22.53214 22.54301 22.55113 22.59409 22.63510 22.64594 22.66507 22.67368 22.75743 22.76624 41.50986 41.52260 217.52552 217.66794 217.76515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl 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 -0.014521 -0.036068 -0.003253 -0.280666 -0.162612 0.270226 0.336145 0.326629 -0.352300 -0.246902 -0.385325 -0.397998 -0.114461 -0.252101 -0.240752 -0.226835 -0.234310 0.322003 -0.699008 0.284476 0.266470 0.247762 0.286791 0.236991 0.231717 0.234855 0.301226 0.301822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C C C C C C C C C C -0.014521 -0.036068 -0.003253 -0.280666 -0.162612 0.270226 0.336145 0.326629 -0.067824 -0.246902 -0.118854 -0.150236 -0.114461 0.034690 -0.003761 0.004882 0.000545 0.322003 -0.095960 0.00000 -2.30589469e-01 9.29740488e-01 -9.81322659e-01 2.34136031e+02 1.37345588e+01 2.21203059e+02 9.12202390e+00 -4.28152560e+00 1.04396056e+02 -5.6761 -4.9687 -0.0018 -0.0018 -0.0015 2.1465 20.2325 32.8211 45.1297 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 20.2031 32.7920 45.1195 58.0000 66.3026 73.8472 81.3099 127.8820 164.4012 168.6754 198.9041 224.0351 236.1025 263.2368 277.8481 307.7044 357.3618 393.0962 407.6452 421.0867 461.5295 518.1530 540.0886 572.1851 578.2216 615.1467 620.1856 648.3269 668.0698 708.4626 730.5272 761.5235 771.1403 792.5610 810.3938 858.8113 858.9893 882.2013 887.4427 912.9674 932.0637 981.4411 989.8701 1001.5701 1015.2288 1041.1503 1060.4357 1084.2692 1095.3247 1156.1306 1168.6834 1175.4508 1195.4790 1196.9413 1278.6434 1285.9679 1316.0377 1357.3013 1371.6651 1389.3877 1420.4959 1424.5167 1440.1260 1490.0340 1554.1225 1585.9273 1590.0799 1612.0431 1703.5755 3059.0494 3126.6819 3133.6527 3138.5830 3145.4262 3155.5612 3168.5504 3173.6303 3189.2686 12.2707 16.0792 3.6791 3.5356 7.9017 8.7548 7.1132 8.8183 8.4523 11.8706 7.3845 10.0837 7.6158 8.6704 5.8727 9.2898 8.7585 8.0644 2.8905 9.6093 4.2217 3.4044 5.5692 4.5900 4.9731 6.3525 7.3208 6.1975 7.3423 1.8067 5.3075 8.6283 2.0491 6.5814 7.9650 1.3908 1.2633 1.7217 3.7630 1.7829 1.4012 1.5397 3.9942 1.3273 4.7531 2.4453 3.9161 1.7111 2.0556 1.1793 2.5847 1.0575 1.1626 1.8334 2.3517 1.3761 1.4562 6.6363 5.0096 4.3988 1.1037 2.8549 2.5296 2.6158 7.6276 6.1535 8.6887 6.0304 11.4441 1.0577 1.0855 1.0878 1.1064 1.0924 1.0962 1.1016 1.0927 1.0938 0.0030 0.0102 0.0044 0.0070 0.0205 0.0281 0.0277 0.0850 0.1346 0.1990 0.1721 0.2982 0.2501 0.3540 0.2671 0.5182 0.6590 0.7342 0.2830 1.0039 0.5298 0.5385 0.9571 0.8854 0.9796 1.4163 1.6590 1.5348 1.9307 0.5343 1.6688 2.9481 0.7179 2.4358 3.0820 0.6044 0.5492 0.7895 1.7461 0.8756 0.7172 0.8738 2.3059 0.7845 2.8864 1.5618 2.5946 1.1852 1.4530 0.9287 2.0799 0.8609 0.9789 1.5476 2.2653 1.3408 1.4859 7.2032 5.5533 5.0030 1.3121 3.4133 3.0911 3.4218 10.8545 9.1188 12.9433 9.2331 19.5684 5.8318 6.2526 6.2937 6.4217 6.3681 6.4315 6.5161 6.4842 6.5552 0.9281 0.4272 1.2334 6.3867 0.4320 0.0506 0.9034 0.5817 0.2348 0.5117 1.4838 3.1440 0.7552 1.3090 0.7736 1.0992 1.3562 4.7588 0.3746 10.4172 1.8564 4.6065 4.3344 7.4215 17.7866 1.4595 9.2058 3.0927 13.5138 52.6341 13.3849 104.1863 43.8106 20.4379 32.3011 23.2989 3.3759 9.2293 56.8523 7.6961 0.8211 1.4144 0.8444 0.2217 36.5432 86.5538 350.6250 17.8047 5.3851 25.4408 31.5940 0.3726 4.5046 28.9509 3.8342 21.9229 5.2661 5.5958 9.3888 40.2659 50.5983 62.5297 29.1908 11.2653 65.1351 3.9805 53.3561 0.2176 120.8159 7.7927 2.5144 1.6890 0.3467 15.2566 20.5698 20.9685 0.2194 2.7408 17 17 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 -0.12 -0.08 -0.03 -0.03 0.07 0.00 0.01 0.47 0.00 -0.03 -0.11 -0.02 -0.03 -0.10 -0.01 0.01 -0.05 0.01 0.06 -0.08 0.02 -0.03 -0.08 -0.01 0.01 -0.01 0.01 -0.07 -0.05 -0.02 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