Gaussian 09 GINC-KIMIK2032 CBGUSER 000151580 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.04779999999988 0 1 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2531.inp" -scrdir="/scratch/" chk=000151580.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151580 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 14 15 5 6 7 16 33 34 10 11 14 17 18 15 19 20 9 12 13 16 21 22 12 23 13 24 25 26 27 28 29 30 31 32 1.7812 1.7812 1.4102 1.4495 1.4495 1.459 1.0195 1.0194 1.3949 1.3948 1.5206 1.0991 1.0954 1.5206 1.0969 1.0985 1.4913 1.3948 1.3949 1.5354 1.0983 1.0983 1.3948 1.0839 1.3949 1.0842 1.0869 1.087 1.0939 1.092 1.0922 1.0929 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 6 16 16 33 3 3 10 3 3 3 14 14 17 3 3 3 15 15 19 9 9 12 8 8 8 16 16 21 5 5 12 5 5 13 8 8 10 8 8 11 1 1 1 6 6 27 2 2 2 7 7 29 4 4 4 9 9 31 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 7 33 34 34 10 11 11 14 17 18 17 18 18 15 19 20 19 20 20 12 13 13 16 21 22 21 22 22 12 23 23 13 24 24 10 25 25 11 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 120.4298 120.4217 119.1454 109.4938 109.485 105.839 120.0006 120.0014 119.998 111.0215 108.798 113.3549 107.7725 112.456 102.9247 111.0239 111.9944 109.5153 112.2189 107.9612 103.7811 119.9976 120.0006 120.0018 112.1133 109.6415 109.4984 109.9553 109.9632 105.4531 120.0037 123.8153 116.168 119.9983 123.6861 116.3154 119.9982 120.6493 119.3513 120.0 120.658 119.3419 111.4256 107.4135 106.4084 111.729 111.6361 107.9636 111.4278 106.4829 106.992 111.5564 112.7549 107.2805 111.5681 108.8566 108.7346 110.3411 110.3671 106.8368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 33 33 33 34 34 34 3 3 11 11 3 3 10 10 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 21 21 21 22 22 22 5 5 23 23 5 5 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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-0.0844 -0.0093 179.9068 -178.8901 59.9659 -57.8829 58.8655 -62.2785 179.8727 -56.823 -177.967 64.1842 -0.0049 179.6084 -178.7433 0.87 0.0046 -179.9126 -179.8337 0.2491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 8541 LenP2D= 27121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00299 0.00485 0.00496 0.00900 0.00914 0.01045 0.01158 0.01243 0.01632 0.01951 0.02020 0.02153 0.02155 0.02157 0.02158 0.02167 0.02171 0.02439 0.03858 0.04039 0.04155 0.04668 0.04960 0.05378 0.05479 0.05501 0.05555 0.05649 0.05831 0.05856 0.09284 0.09407 0.09536 0.09806 0.12853 0.12870 0.13122 0.13171 0.14741 0.15518 0.15930 0.15998 0.16000 0.16002 0.16025 0.16087 0.16123 0.16135 0.18342 0.21792 0.21911 0.21999 0.22248 0.22284 0.22543 0.22973 0.23336 0.24499 0.24939 0.25008 0.26182 0.27645 0.27913 0.29362 0.30496 0.33320 0.33812 0.33848 0.33874 0.33952 0.34095 0.34130 0.34153 0.34343 0.34455 0.34570 0.34623 0.34908 0.35109 0.35169 0.35229 0.35461 0.36241 0.37641 0.39383 0.41482 0.42677 0.43658 0.44424 0.44867 0.45046 0.46482 0.46574 0.50895 0.52874 RFO step: Lambda=-8.29773472D-09. 1 2 0.00016934 0.00000002 0.00000006 0.00000006 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 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.57782 3.57773 2.68312 2.78011 2.78023 2.78064 1.93594 1.93595 2.69825 2.69853 2.91414 2.08643 2.08891 2.91425 2.08916 2.08630 2.86908 2.67854 2.67888 2.96465 2.09421 2.09453 2.66264 2.06785 2.66217 2.06779 2.07404 2.07409 2.07772 2.07881 2.07880 2.07773 2.09107 2.09109 2.10837 2.10853 2.06610 1.99987 2.00003 1.95289 2.11868 2.11836 2.04607 1.95310 1.90432 1.92983 1.90279 1.91033 1.86099 1.95259 1.93138 1.90379 1.91023 1.90249 1.86087 2.12217 2.12061 2.03898 1.96639 1.92845 1.92911 1.88562 1.88491 1.86579 2.11015 2.10920 2.06378 2.11047 2.10882 2.06382 2.13040 2.08231 2.07046 2.13014 2.08267 2.07035 1.90720 1.84716 1.84318 1.96287 1.96511 1.93041 1.90707 1.84380 1.84672 1.96467 1.96316 1.93051 2.01569 1.89375 1.89354 1.89946 1.89943 1.85548 -0.01498 3.11327 -3.13513 -0.00688 1.44187 -2.73407 -0.69262 -1.72065 0.38659 2.42804 -1.42653 0.70857 2.75047 1.73599 -2.41209 -0.37019 1.14432 -3.00162 -0.99273 -1.14775 0.98950 2.99839 3.11133 -0.01905 -0.01746 3.13535 -3.11118 0.01718 0.01761 -3.13721 -3.06945 -1.02360 1.17147 1.10561 -3.13173 -0.93666 -0.92386 1.12199 -2.96613 3.07542 -1.16507 1.03002 0.92827 2.97097 -1.11713 -1.10082 0.94187 3.13696 -1.56810 0.54289 2.60454 1.51424 -2.65796 -0.59631 3.08879 -0.05732 0.00381 3.14088 -3.08869 0.05879 -0.00365 -3.13936 -3.14079 1.00819 -1.00688 1.00711 -1.12709 3.14102 -1.00517 -3.13937 1.12874 0.00702 -3.13009 3.13768 0.00057 -0.00733 3.12842 -3.13603 -0.00028 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00006 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00008 0.00001 -0.00001 -0.00008 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00009 -0.00009 -0.00012 -0.00001 -0.00001 0.00002 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0.00009 -0.00007 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00006 0.00004 0.00005 -0.00001 0.00002 -0.00006 -0.00005 0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00009 0.00005 -0.00003 0.00011 0.00003 0.00014 0.00001 -0.00003 0.00008 -0.00005 0.00012 0.00014 0.00003 0.00018 0.00019 0.00009 -0.00026 -0.00025 -0.00026 0.00019 0.00019 0.00018 0.00005 0.00002 -0.00009 -0.00012 -0.00006 -0.00004 0.00008 0.00009 -0.00001 -0.00004 0.00002 -0.00006 -0.00009 -0.00003 -0.00003 -0.00006 0.00000 -0.00009 -0.00012 -0.00007 -0.00005 -0.00009 -0.00004 -0.00005 -0.00009 -0.00003 0.00018 0.00022 0.00015 0.00022 0.00026 0.00019 0.00007 0.00010 0.00003 0.00006 -0.00008 -0.00011 -0.00004 -0.00007 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 0.00006 0.00004 -0.00002 0.00001 -0.00003 0.00000 3.57790 3.57781 2.68320 2.78010 2.78023 2.78067 1.93598 1.93598 2.69822 2.69850 2.91405 2.08645 2.08890 2.91416 2.08915 2.08632 2.86910 2.67853 2.67886 2.96461 2.09421 2.09454 2.66266 2.06784 2.66219 2.06778 2.07403 2.07408 2.07773 2.07880 2.07880 2.07773 2.09107 2.09109 2.10839 2.10853 2.06608 1.99976 1.99992 1.95275 2.11868 2.11833 2.04610 1.95306 1.90432 1.92980 1.90289 1.91038 1.86089 1.95256 1.93135 1.90379 1.91027 1.90258 1.86080 2.12215 2.12060 2.03901 1.96644 1.92843 1.92908 1.88563 1.88493 1.86576 2.11015 2.10925 2.06374 2.11046 2.10887 2.06378 2.13038 2.08233 2.07047 2.13012 2.08268 2.07036 1.90722 1.84711 1.84312 1.96290 1.96515 1.93040 1.90709 1.84374 1.84667 1.96471 1.96322 1.93049 2.01568 1.89374 1.89354 1.89947 1.89945 1.85548 -0.01508 3.11332 -3.13517 -0.00677 1.44190 -2.73394 -0.69261 -1.72068 0.38667 2.42799 -1.42641 0.70871 2.75050 1.73617 -2.41189 -0.37010 1.14406 -3.00188 -0.99300 -1.14756 0.98969 2.99857 3.11138 -0.01903 -0.01754 3.13523 -3.11123 0.01714 0.01769 -3.13712 -3.06946 -1.02363 1.17149 1.10554 -3.13181 -0.93669 -0.92389 1.12193 -2.96613 3.07534 -1.16519 1.02995 0.92822 2.97088 -1.11717 -1.10087 0.94179 3.13693 -1.56792 0.54311 2.60468 1.51446 -2.65770 -0.59612 3.08886 -0.05722 0.00384 3.14094 -3.08876 0.05868 -0.00369 -3.13943 -3.14078 1.00822 -1.00687 1.00711 -1.12708 3.14102 -1.00515 -3.13934 1.12876 0.00705 -3.13008 3.13775 0.00061 -0.00735 3.12843 -3.13606 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.000893 0.000169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286727e-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 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 14 15 5 6 7 16 33 34 10 11 14 17 18 15 19 20 9 12 13 16 21 22 12 23 13 24 25 26 27 28 29 30 31 32 1.8933 1.8933 1.4198 1.4712 1.4712 1.4715 1.0245 1.0245 1.4279 1.428 1.5421 1.1041 1.1054 1.5422 1.1055 1.104 1.5183 1.4174 1.4176 1.5688 1.1082 1.1084 1.409 1.0943 1.4088 1.0942 1.0975 1.0976 1.0995 1.1001 1.1001 1.0995 1.1065 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 6 16 16 33 3 3 10 3 3 3 14 14 17 3 3 3 15 15 19 9 9 12 8 8 8 16 16 21 5 5 12 5 5 13 8 8 10 8 8 11 1 1 1 6 6 27 2 2 2 7 7 29 4 4 4 9 9 31 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 7 33 34 34 10 11 11 14 17 18 17 18 18 15 19 20 19 20 20 12 13 13 16 21 22 21 22 22 12 23 23 13 24 24 10 25 25 11 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 120.8004 120.8099 118.3786 114.5844 114.5933 111.8924 121.3916 121.3729 117.2313 111.9044 109.1093 110.571 109.0219 109.4539 106.6266 111.875 110.6602 109.0793 109.4478 109.0046 106.6197 121.5913 121.5018 116.8251 112.6658 110.492 110.5301 108.0379 107.9973 106.9018 120.9029 120.8482 118.2459 120.9212 120.8266 118.248 122.063 119.3078 118.6287 122.0483 119.3283 118.6225 109.2743 105.8346 105.6064 112.464 112.5923 110.6041 109.2673 105.6421 105.8091 112.5671 112.4808 110.61 115.4905 108.5039 108.4919 108.8308 108.8294 106.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 33 33 33 34 34 34 3 3 11 11 3 3 10 10 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 8 21 21 21 22 22 22 5 5 23 23 5 5 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 10 11 10 11 14 17 18 14 17 18 15 19 20 15 19 20 9 31 32 9 31 32 12 23 12 23 13 24 13 24 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 16 21 22 16 21 22 10 25 10 25 11 26 11 26 4 31 32 4 31 32 4 31 32 8 25 8 25 8 26 8 -0.8584 178.3773 -179.6299 -0.3941 82.6131 -156.6508 -39.6842 -98.5862 22.1499 139.1165 -81.7344 40.5982 157.5902 99.4651 -138.2024 -21.2104 65.5646 -171.9802 -56.8793 -65.7612 56.694 171.7949 178.2661 -1.0912 -1.0001 179.6426 -178.2574 0.9845 1.009 -179.7492 -175.8666 -58.6478 67.1202 63.3465 -179.4347 -53.6667 -52.9335 64.2853 -169.9467 176.2087 -66.7534 59.0158 53.1861 170.2241 -64.0067 -63.0725 53.9655 179.7347 -89.8454 31.1053 149.2289 86.7596 -152.2897 -34.1662 176.9745 -3.2842 0.2181 179.9594 -176.9687 3.3683 -0.2092 -179.8721 -179.9541 57.765 -57.6901 57.7034 -64.5776 179.9674 -57.5918 -179.8728 64.6722 0.4023 -179.3407 179.7759 0.0329 -0.4202 179.2451 -179.6811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.625870 0.000000 4.038503 4.038593 0.000000 10.187009 9.996777 7.855236 0.000000 4.868707 4.803643 1.410219 6.472813 0.000000 2.731976 4.934100 1.449494 8.672804 2.482007 0.000000 4.867182 2.732013 1.449542 8.662891 2.481948 2.499759 0.000000 7.074540 6.940849 4.199939 3.798837 2.789720 5.089879 5.089840 0.000000 8.397357 8.244810 5.691193 2.476480 4.280973 6.545716 6.545688 1.491253 0.000000 4.736087 6.122807 2.429329 5.923942 1.394906 2.842136 3.757212 2.415880 3.781566 0.000000 6.176630 4.605609 2.429275 5.913350 1.394832 3.757194 2.842001 2.416008 3.781718 2.415960 0.000000 5.966785 7.073797 3.704992 4.621749 2.416011 4.236845 4.897930 1.394831 2.499857 1.394812 2.789763 0.000000 7.164038 5.810516 3.704995 4.608029 2.415968 4.897965 4.236800 1.394855 2.499916 2.789663 1.394911 2.415960 0.000000 1.781205 5.137951 2.448377 8.906917 3.289292 1.520597 3.299492 5.663995 7.059039 3.460095 4.505274 4.754225 5.561329 0.000000 5.200805 1.781205 2.448452 8.718264 3.201043 3.388742 1.520599 5.511385 6.893416 4.437550 3.296360 5.454898 4.574987 3.555354 0.000000 8.808748 8.645956 6.428502 1.459000 5.062844 7.254737 7.251918 2.510969 1.535360 4.560668 4.560788 3.337122 3.337142 7.476018 7.303733 0.000000 2.902314 4.862915 2.082226 9.686074 3.336249 1.099064 2.583807 6.023989 7.491375 3.845127 4.478334 5.231040 5.712693 2.130822 3.602409 8.272005 0.000000 2.901978 5.949317 2.135377 8.502186 2.703811 1.095409 3.368430 4.946512 6.326414 2.589512 4.061353 3.909507 5.007354 2.187378 4.390610 7.143590 1.716516 0.000000 5.863082 2.909081 2.120194 8.559023 2.724925 3.321050 1.096870 4.993830 6.378415 4.069659 2.654275 5.031766 3.975181 4.315379 2.185581 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22407 0.97368 1.01205 1.08063 0.92125 1.79771 1.78829 1.80276 0.22779 0.22837 0.22747 0.85896 0.74104 0.92172 0.84457 0.63985 0.97424 0.74381 1.22407 0.97367 1.01206 1.08060 0.92099 1.79812 1.78788 1.80276 0.22777 0.22839 0.22748 0.86390 0.73602 0.92167 0.85261 0.63210 0.97437 1.15903 0.83121 0.80318 0.71443 0.94426 0.93287 1.23984 0.05217 0.03913 0.45417 1.15941 0.83099 0.84966 0.75556 0.93980 0.94743 1.17456 0.20230 0.12052 0.50331 1.17435 0.81403 0.76820 0.26763 0.83052 0.96366 0.80913 -0.09744 -0.19699 0.19299 1.17426 0.81422 0.73413 0.61641 0.92017 0.84854 0.89505 0.17907 0.12862 0.08653 1.17427 0.81422 0.73459 0.61685 0.92434 0.84056 0.89873 0.18788 0.10951 0.09270 1.17431 0.81397 0.75445 0.35476 0.91371 0.92172 0.78810 -0.16564 -0.30392 0.20013 1.17424 0.81408 0.72512 0.66539 0.88505 0.92996 0.88409 0.16882 0.21764 0.12138 1.17425 0.81404 0.74540 0.52048 0.93377 0.92517 0.80860 0.06559 0.11890 0.27066 1.17425 0.81404 0.74570 0.51731 0.93404 0.92516 0.80928 0.05579 0.12225 0.27291 1.17435 0.81395 0.75001 0.55719 0.93111 0.93823 0.76324 0.13192 0.15552 0.25248 1.17435 0.81395 0.74966 0.56003 0.93147 0.93808 0.76330 0.13572 0.15415 0.25228 1.17434 0.81407 0.73527 0.75875 0.92048 0.79660 0.93270 0.25430 0.11807 0.14124 1.17434 0.81406 0.73392 0.76881 0.93034 0.78956 0.93168 0.26215 0.10868 0.14202 1.17432 0.81426 0.73563 0.59685 0.79521 0.95976 0.88617 0.07934 0.31404 0.09340 0.51658 0.23951 0.51611 0.22937 0.51573 0.23127 0.51616 0.24147 0.51806 0.27795 0.51805 0.27883 0.52190 0.24096 0.52206 0.23376 0.52125 0.23912 0.52127 0.23868 0.51397 0.19102 0.51759 0.21331 0.51724 0.21272 0.51494 0.17884 0.51980 0.25094 0.51975 0.25035 0.51190 0.23719 0.51198 0.23694 -0.5921 0.0620 -2.0521 2.1367 -119.4352 -118.3269 -117.3805 -0.3561 7.5930 0.0090 -1.0543 0.0539 1.0004 -0.3561 7.5930 0.0090 -153.2475 7.5267 -40.7970 -119.1814 -1.9141 -106.2399 -12.7887 0.5520 -29.7426 -0.9949 -6957.7266 -2556.0019 -529.6457 -31.3938 321.1665 -0.2715 0.7931 -65.4518 -0.3509 -1632.7942 -1366.4408 -502.3507 -4.0746 -95.0927 -3.1279 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 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097900 0.000000 4.159255 4.159223 0.000000 10.289461 10.240286 8.022490 0.000000 4.929631 4.927361 1.419846 6.633910 0.000000 2.808941 5.083243 1.471173 8.865237 2.513860 0.000000 5.080838 2.808827 1.471236 8.847488 2.514033 2.527131 0.000000 7.157706 7.152983 4.314481 3.900869 2.894885 5.222721 5.222944 0.000000 8.479398 8.472512 5.832065 2.571638 4.412258 6.705775 6.705323 1.518251 0.000000 4.733390 6.298690 2.483293 6.048194 1.427854 2.917311 3.830441 2.472810 3.866338 0.000000 6.305866 4.735472 2.483195 6.029858 1.428003 3.830146 2.917177 2.472570 3.865372 2.438026 0.000000 5.964759 7.256751 3.770707 4.749056 2.467912 4.325796 4.981593 1.417423 2.562979 1.409009 2.805672 0.000000 7.264461 5.964370 3.770581 4.726330 2.468047 4.981243 4.325653 1.417601 2.562014 2.806017 1.408757 2.414992 0.000000 1.893300 5.487296 2.497023 8.977422 3.283000 1.542097 3.437258 5.719558 7.123130 3.418562 4.567682 4.731865 5.610754 0.000000 5.497043 1.893255 2.496691 8.934981 3.274632 3.445012 1.542154 5.705237 7.106695 4.553261 3.413368 5.594327 4.722369 3.744721 0.000000 8.925710 8.874687 6.564528 1.471452 5.187498 7.422707 7.403351 2.569442 1.568825 4.653297 4.631687 3.428435 3.399805 7.548132 7.504012 0.000000 2.999193 4.933587 2.108761 9.898479 3.385833 1.104091 2.583196 6.180613 7.679412 3.950691 4.565697 5.349233 5.813857 2.169550 3.584890 8.452485 0.000000 2.908976 6.068334 2.128166 8.685608 2.703020 1.105405 3.364516 5.036488 6.451747 2.644363 4.086195 3.974365 5.040573 2.176105 4.438824 7.295623 1.771827 0.000000 6.064148 2.911034 2.129433 8.668779 2.709614 3.361282 1.105535 5.046002 6.460623 4.095651 2.648861 5.051142 3.980890 4.434114 2.176175 7.276307 3.422278 3.991527 0.000000 4.920822 2.996123 2.108384 9.886822 3.388000 2.579486 1.104023 6.184656 7.683234 4.569758 3.951829 5.818629 5.351538 3.563149 2.169326 8.439442 2.154438 3.429974 1.771798 0.000000 8.603406 9.316819 6.318440 2.803057 4.924034 7.011839 7.331879 2.170540 1.108207 4.113653 4.617661 2.721189 3.430223 7.439026 7.867563 2.183123 7.994080 6.591116 7.128375 8.240301 0.000000 9.317868 8.622448 6.319294 2.801655 4.925153 7.326095 7.019158 2.171152 1.108377 4.612120 4.122222 3.421771 2.733580 7.885578 7.444106 2.182710 8.227966 7.104380 6.605786 8.001982 1.780685 0.000000 3.878785 6.787126 2.742184 6.783462 2.199661 2.578714 4.207654 3.444810 4.716950 1.094261 3.444221 2.154546 3.899605 2.907863 4.977074 5.439260 3.618728 2.057622 4.661958 4.747091 4.784356 5.539667 0.000000 6.796366 3.888172 2.741562 6.754826 2.199539 4.206839 2.577724 3.444647 4.715788 3.444034 1.094228 3.899232 2.154317 4.992269 2.911977 5.406807 4.742038 4.651887 2.054544 3.616854 5.548580 4.797033 4.374295 0.000000 6.164341 8.287707 4.642425 4.649344 3.450894 4.942364 5.947927 2.176389 2.771221 2.161429 3.903073 1.097533 3.415929 5.206662 6.570940 3.517449 5.979436 4.424483 6.079569 6.718187 2.518027 3.749165 2.452738 4.996742 0.000000 8.297624 6.166800 4.642077 4.608430 3.450969 5.947296 4.941858 2.176796 2.769956 3.903441 2.161160 3.416062 1.097562 6.589465 5.199875 3.468157 6.712373 6.067810 4.428688 5.980704 3.763887 2.540903 4.997140 2.452416 4.333106 0.000000 2.435048 5.936976 2.785261 8.084502 3.087452 2.209671 3.913896 5.087936 6.397399 2.916191 4.320929 4.062132 5.154740 1.099484 4.083849 6.685316 3.104015 2.574946 4.813117 4.297890 6.697138 7.243012 2.421455 4.909954 4.450312 6.154513 0.000000 2.432147 4.875276 2.852113 9.504632 3.803726 2.211695 3.351929 6.335751 7.748640 4.218952 4.901862 5.505847 6.040173 1.100057 3.267697 8.062655 2.503683 3.105613 4.437228 3.404855 8.179768 8.465402 3.883505 5.124486 6.073502 6.925335 1.808384 0.000000 4.885829 2.432617 2.848454 9.457566 3.788674 3.360806 2.211433 6.311785 7.721960 4.876968 4.209035 6.012438 5.489755 3.260988 1.100053 8.015044 3.437666 4.442557 3.105780 2.504827 8.430232 8.176081 5.097431 3.885682 6.893845 6.061492 3.689978 2.522554 0.000000 5.959300 2.434642 2.787797 8.032465 3.078340 3.926809 2.209931 5.068045 6.374613 4.304209 2.908630 5.133782 4.047835 4.100851 1.099486 6.630962 4.321511 4.817782 2.573419 3.103991 7.215852 6.701381 4.893460 2.426827 6.131198 4.439090 4.149486 3.722627 1.808447 0.000000 8.275621 8.936800 6.392911 2.103120 5.078149 7.079405 7.362264 2.792808 2.192331 4.358078 4.800007 3.201255 3.776279 7.016637 7.420601 1.106545 8.153104 6.936631 7.399099 8.364063 2.531545 3.092248 4.982966 5.665784 3.102855 4.102990 6.068915 7.555081 7.790360 6.582426 0.000000 9.010700 8.212736 6.392046 2.102976 5.077595 7.387481 7.050868 2.792211 2.192323 4.827527 4.326604 3.810479 3.159241 7.484286 6.970769 1.106559 8.379645 7.421958 6.898205 8.128918 3.092483 2.531657 5.707011 4.934789 4.158736 3.026344 6.661746 7.860077 7.514315 6.015459 1.771073 0.000000 11.020040 10.419858 8.451925 1.024457 7.057201 9.404513 9.160342 4.284043 2.898482 6.613971 6.279568 5.329231 4.912629 9.626554 9.254182 2.113994 10.397788 9.250039 8.866104 10.212942 3.228485 2.718967 7.434495 6.895253 5.345944 4.574955 8.789184 10.122923 9.866595 8.333456 2.993703 2.440720 0.000000 10.453067 10.976268 8.453178 1.024461 7.058300 9.175192 9.392783 4.285534 2.900027 6.294567 6.601812 4.931146 5.314627 9.282998 9.583704 2.114098 10.224379 8.882502 9.245871 10.393973 2.722339 3.228993 6.918336 7.414952 4.608685 5.319458 8.367577 9.897820 10.069665 8.734540 2.439942 2.993517 1.697553 0.000000 0.4041429 0.1875583 0.1371848 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 8482 LenP2D= 26759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1496.43428509705 -1496.51923259245 -0.084947495400 -1496.69997742924 -0.180744836790 -1496.69968957804 0.000287851195 -1496.71184711331 -0.012157535269 -1496.71272102222 -0.000873908906 -1496.71274459151 -0.000023569296 -1496.71274756622 -0.000002974705 -1496.71283280702 -0.000085240798 -1496.71283332044 -0.000000513420 -1496.71283324978 0.000000070656 -1496.71283338807 -0.000000138288 -1496.71283339289 -0.000000004817 -1496.71283339326 -0.000000000379 -1496.71283339328 -0.000000000013 -1496.71283339331 -0.000000000033 -1496.71283339 16 1.492321556030e+03 -6.078485498684e+03 1.813456661662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32956935e-01 2.43790517e-02 -8.07371605e-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 29 30 31 32 33 34 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020774000 0.036051159 -0.000832658 0.020272894 -0.036612001 -0.001635979 -0.006445222 0.002876545 -0.007111455 -0.011188600 0.000069106 0.004287914 0.031705635 0.000137636 -0.000620051 0.014868403 -0.004310138 -0.007578527 0.009317134 0.002601890 -0.005020456 -0.017515285 0.000230105 -0.005904436 0.002607470 -0.000005528 -0.003730273 -0.012685605 0.018837861 0.003350656 -0.012607531 -0.019031116 0.000972969 0.006178781 0.002179346 0.000610952 0.006098434 -0.002358983 0.000334861 -0.017623216 -0.019194256 0.009086419 -0.015513255 0.019263276 0.010636954 -0.000446357 -0.000291408 -0.000422700 0.005829222 -0.002375618 -0.001909761 -0.007686718 0.003965374 0.001217298 -0.006326517 -0.005625894 -0.000552514 0.004990061 0.003148862 -0.001043955 -0.004494729 0.006458309 -0.000291589 -0.004692118 -0.006478108 -0.000299116 0.007683737 0.003028559 -0.000442449 0.007446207 -0.003135463 -0.000467261 -0.004181799 0.004875332 -0.000586644 -0.004214236 -0.004768870 -0.000657750 -0.005422178 0.000258666 0.001437443 0.002672166 -0.005506303 0.000902429 0.002854297 0.005463476 0.001451872 -0.006144369 0.000205158 -0.000556238 0.003099692 0.004829546 0.002800805 0.003305733 -0.004720565 0.002597571 -0.006057207 -0.011388389 -0.000021629 -0.006458924 0.011322433 -0.000002701 0.036612001 0.009533796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.73422311136 -1496.73424631680 -0.000023205440 -1496.73424633257 -0.000000015774 -1496.73424638658 -0.000000054007 -1496.73424639612 -0.000000009540 -1496.73424639809 -0.000000001968 -1496.73424639814 -0.000000000051 -1496.73424639813 0.000000000015 -1496.73424640 8 1.491125107718e+03 -6.019335810099e+03 1.784713817295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693892 -100.693877 -14.039699 -13.971137 -9.964986 -9.964933 -9.957281 -9.957244 -9.955393 -9.919079 -9.906747 -9.906173 -9.906122 -9.905747 -9.905706 -9.894953 -9.172489 -9.172472 -6.998153 -6.998139 -6.984721 -6.984706 -6.984469 -6.984454 -0.885832 -0.797819 -0.781323 -0.780389 -0.768142 -0.707674 -0.701156 -0.674594 -0.661867 -0.626622 -0.583838 -0.581924 -0.550774 -0.549254 -0.517827 -0.494302 -0.463042 -0.449466 -0.437720 -0.428093 -0.423593 -0.418090 -0.405100 -0.394292 -0.386304 -0.379531 -0.375600 -0.366699 -0.360318 -0.354674 -0.351152 -0.340290 -0.333584 -0.325863 -0.310479 -0.305395 -0.289185 -0.269311 -0.260805 -0.260020 -0.258566 -0.254111 -0.227986 -0.183698 -0.167875 -0.044982 -0.041704 -0.027161 -0.022183 0.054440 0.060987 0.067448 0.083846 0.087827 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5.899195 5.899461 5.903619 5.916593 5.921161 8.645628 8.677467 22.308888 22.468658 22.489924 22.536980 22.565282 22.576414 22.587570 22.619322 22.640392 22.676932 22.734048 22.792317 31.465411 31.543816 217.517836 217.554625 137.017152 137.017152 22.047317 22.049973 15.957601 15.957645 15.957918 15.958345 15.957347 15.960196 15.955513 15.953221 15.955615 15.954366 15.954922 15.956588 21.398434 21.398428 20.479972 20.479976 20.497427 20.497426 20.497772 20.497772 1.784694 1.750108 2.242872 1.856410 2.148921 1.673671 2.049825 1.685025 1.815808 1.864947 1.721710 1.557513 1.426567 1.444888 1.368473 1.107815 1.235708 1.178915 1.098183 1.125273 1.314264 1.289936 1.395526 1.278749 1.371688 1.295219 1.311728 1.809751 1.447884 1.179721 1.512577 1.264645 1.350027 1.182735 1.480711 1.293150 1.228455 2.052707 2.346753 2.297539 2.297483 1.644999 1.140000 1.637843 1.643056 2.327382 1.407029 2.538566 1.702425 1.108316 1.118891 1.077966 1.448321 1.298752 1.250039 1.518207 1.638834 1.242764 1.288437 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16.564152 34.756569 34.773959 57.410399 57.409389 57.406819 57.412587 57.378463 57.408549 57.402626 57.385281 57.395131 57.383236 57.399674 57.383325 80.073394 80.069988 561.699889 561.740313 1.491125107718D+03 PT2798.900S Sat Sep 2 16:32:26 2017 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 29 30 31 32 33 34 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.008258 -0.008276 -0.170301 -0.483546 0.473910 -0.397008 -0.393654 0.548421 -0.585759 -0.376862 -0.370723 -0.468013 -0.472997 -0.645831 -0.655562 -0.448989 0.243913 0.254520 0.252995 0.242368 0.203991 0.203122 0.237139 0.244180 0.239632 0.240059 0.295009 0.269108 0.270041 0.306225 0.229259 0.229900 0.250909 0.251078 0.00000 -9.96493 -9.95728 -9.95724 -9.95539 -9.91908 -9.90675 -9.90617 -9.90612 -9.90575 -9.90571 -9.89495 -9.17249 -9.17247 -6.99815 -6.99814 -6.98472 -6.98471 -6.98447 -6.98445 -0.88583 -0.79782 -0.78132 -0.78039 -0.76814 -0.70767 -0.70116 -0.67459 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97398 1.01232 1.08142 0.92864 1.79832 1.78656 1.80249 0.22814 0.22902 0.22780 0.86192 0.71257 0.91475 0.88830 0.66181 0.98541 0.74383 1.22404 0.97398 1.01232 1.08143 0.92862 1.79871 1.78622 1.80245 0.22811 0.22904 0.22780 0.86686 0.70822 0.91419 0.89569 0.65555 0.98422 1.15909 0.83119 0.80441 0.73188 0.93585 0.92509 1.22829 0.05821 0.05191 0.45811 1.15929 0.83124 0.83374 0.73704 0.91273 0.94681 1.22233 0.18243 0.13680 0.57961 1.17440 0.81411 0.76450 0.32156 0.81912 0.95002 0.79927 -0.09832 -0.19000 0.20249 1.17432 0.81423 0.73486 0.62715 0.91551 0.83322 0.88961 0.18363 0.10839 0.08904 1.17432 0.81424 0.73487 0.62692 0.92072 0.82688 0.89079 0.18681 0.10109 0.09174 1.17437 0.81404 0.75309 0.39340 0.90043 0.90841 0.78050 -0.15486 -0.29389 0.20386 1.17430 0.81413 0.72353 0.67986 0.86564 0.92530 0.87607 0.14106 0.23002 0.12402 1.17431 0.81408 0.74504 0.53684 0.92206 0.91025 0.80530 0.06697 0.11009 0.27944 1.17431 0.81408 0.74499 0.53727 0.92107 0.91169 0.80491 0.06253 0.11486 0.27900 1.17440 0.81399 0.74976 0.57333 0.92020 0.93106 0.75795 0.11739 0.14710 0.25669 1.17439 0.81399 0.74965 0.57329 0.92072 0.93062 0.75826 0.11895 0.14113 0.25641 1.17451 0.81406 0.73803 0.77038 0.91593 0.73672 0.92173 0.25434 0.12595 0.13622 1.17450 0.81406 0.73795 0.77076 0.92192 0.73083 0.92167 0.25852 0.12037 0.13722 1.17438 0.81430 0.73387 0.60573 0.78340 0.95305 0.87288 0.07386 0.28859 0.10434 0.51342 0.24822 0.51178 0.24080 0.51184 0.24160 0.51341 0.24881 0.51320 0.28941 0.51299 0.28964 0.51811 0.25205 0.51813 0.25217 0.51655 0.25404 0.51654 0.25403 0.51090 0.19514 0.51196 0.22558 0.51193 0.22569 0.51089 0.19452 0.51551 0.26386 0.51565 0.26374 0.50328 0.23279 0.50325 0.23272 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 29 30 31 32 33 34 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061316 -0.061277 -0.184039 -0.542009 0.442846 -0.369978 -0.368374 0.520656 -0.553940 -0.364381 -0.364692 -0.441861 -0.437418 -0.587859 -0.587811 -0.404406 0.238353 0.247424 0.246562 0.237785 0.197393 0.197368 0.229841 0.229697 0.229409 0.229434 0.293963 0.262465 0.262380 0.294590 0.220632 0.220609 0.263930 0.264025 0.00000 -5.24039102e-01 2.81886560e-02 -5.83011632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3320 0.0716 -1.4819 1.9938 -112.0839 -122.0944 -117.7704 -0.5425 5.5794 0.2399 5.2324 -4.7782 -0.4542 -0.5425 5.5794 0.2399 -218.6150 6.2077 -31.4308 -135.2229 1.9247 -81.3859 -12.4746 0.3956 -27.2346 -2.0984 -6614.3879 -2909.8080 -524.3711 -10.4692 208.0925 22.0201 -5.4966 -34.8476 -6.6829 -1743.2605 -1383.8844 -549.8665 2.1915 -95.7914 3.0555 0 -1496.7342464 6.739E-9 1.073E-5 3.8901424,-3.5524897,-0.3376526,-0.403316,4.1481354,0.1783803 C01 [X(C12H18Cl2N2)] -0.5240391 0.0281887 -0.5830116 @ 0.000007670 0.000005089 0.000002681 0.000000575 -0.000010257 -0.000001432 0.000030910 0.000001367 0.000005626 0.000009081 0.000003069 0.000016562 -0.000052180 -0.000000721 -0.000010178 0.000002682 0.000000125 0.000028636 0.000001392 -0.000009486 0.000023174 0.000017278 -0.000000792 -0.000000350 -0.000005870 0.000003417 0.000014457 0.000022273 -0.000009979 0.000001436 0.000023096 0.000009438 0.000002526 -0.000013636 0.000004948 0.000001853 -0.000017304 0.000000385 -0.000003412 -0.000009358 -0.000026996 -0.000023389 -0.000012691 0.000018170 -0.000026868 -0.000003890 0.000003593 -0.000006468 0.000003292 -0.000002377 -0.000014308 0.000004633 -0.000006303 -0.000005923 0.000001011 0.000004761 -0.000006680 0.000002460 -0.000001010 -0.000013152 0.000000197 0.000004423 -0.000002002 -0.000000808 0.000002259 -0.000000825 -0.000003953 -0.000000186 0.000003029 -0.000007412 -0.000000131 0.000000368 0.000002166 0.000000417 0.000002906 -0.000001179 0.000003208 0.000001357 0.000001058 0.000000706 0.000004291 0.000002292 -0.000000724 0.000002550 0.000000977 -0.000006390 0.000002195 -0.000001927 -0.000004885 0.000003490 0.000001667 0.000002772 0.000002913 0.000000848 0.000002258 0.000001925 -0.000003447 0.000001718 -0.000004417 -0.000001906 0.000008111 -0.000002571 243.04779999999988 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000151580 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3303.inp" -scrdir="/scratch/" chk=000151580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151580 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000078 0.000018 0.044851 0.014815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.7626099085 212 480 212 69 69 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 34 34 34 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 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097900 0.000000 4.159255 4.159223 0.000000 10.289462 10.240287 8.022491 0.000000 4.929632 4.927361 1.419847 6.633910 0.000000 2.808941 5.083244 1.471173 8.865237 2.513861 0.000000 5.080837 2.808828 1.471236 8.847489 2.514033 2.527130 0.000000 7.157707 7.152983 4.314481 3.900870 2.894885 5.222721 5.222944 0.000000 8.479398 8.472512 5.832066 2.571639 4.412258 6.705775 6.705323 1.518252 0.000000 4.733391 6.298690 2.483293 6.048195 1.427854 2.917311 3.830442 2.472809 3.866338 0.000000 6.305866 4.735472 2.483195 6.029859 1.428002 3.830146 2.917177 2.472570 3.865372 2.438025 0.000000 5.964759 7.256751 3.770707 4.749057 2.467912 4.325796 4.981593 1.417423 2.562979 1.409008 2.805672 0.000000 7.264461 5.964369 3.770581 4.726331 2.468047 4.981243 4.325653 1.417602 2.562014 2.806017 1.408757 2.414993 0.000000 1.893301 5.487297 2.497023 8.977423 3.283000 1.542096 3.437258 5.719558 7.123130 3.418563 4.567682 4.731865 5.610754 0.000000 5.497043 1.893255 2.496690 8.934981 3.274631 3.445012 1.542154 5.705237 7.106694 4.553261 3.413367 5.594326 4.722368 3.744721 0.000000 8.925711 8.874687 6.564529 1.471452 5.187498 7.422707 7.403352 2.569442 1.568825 4.653297 4.631688 3.428435 3.399805 7.548133 7.504012 0.000000 2.999193 4.933588 2.108761 9.898479 3.385833 1.104091 2.583196 6.180612 7.679412 3.950691 4.565697 5.349233 5.813857 2.169549 3.584890 8.452486 0.000000 2.908976 6.068335 2.128167 8.685609 2.703021 1.105405 3.364517 5.036488 6.451747 2.644364 4.086195 3.974365 5.040574 2.176105 4.438824 7.295623 1.771827 0.000000 6.064149 2.911035 2.129433 8.668779 2.709613 3.361282 1.105536 5.046002 6.460623 4.095651 2.648861 5.051142 3.980890 4.434114 2.176175 7.276308 3.422278 3.991528 0.000000 4.920822 2.996123 2.108383 9.886822 3.387999 2.579486 1.104023 6.184656 7.683233 4.569758 3.951828 5.818629 5.351538 3.563148 2.169326 8.439442 2.154438 3.429974 1.771798 0.000000 8.603405 9.316819 6.318440 2.803057 4.924034 7.011838 7.331879 2.170539 1.108207 4.113652 4.617661 2.721189 3.430223 7.439026 7.867562 2.183123 7.994079 6.591116 7.128375 8.240300 0.000000 9.317869 8.622448 6.319294 2.801655 4.925154 7.326096 7.019159 2.171152 1.108378 4.612121 4.122222 3.421772 2.733581 7.885578 7.444106 2.182710 8.227967 7.104381 6.605786 8.001982 1.780686 0.000000 3.878785 6.787126 2.742185 6.783463 2.199661 2.578714 4.207653 3.444809 4.716951 1.094261 3.444220 2.154546 3.899605 2.907863 4.977074 5.439260 3.618727 2.057621 4.661957 4.747090 4.784356 5.539668 0.000000 6.796366 3.888171 2.741562 6.754826 2.199539 4.206839 2.577725 3.444647 4.715788 3.444034 1.094228 3.899232 2.154317 4.992269 2.911976 5.406808 4.742038 4.651887 2.054544 3.616854 5.548579 4.797033 4.374295 0.000000 6.164341 8.287707 4.642426 4.649345 3.450894 4.942365 5.947928 2.176389 2.771221 2.161429 3.903074 1.097533 3.415930 5.206662 6.570940 3.517449 5.979436 4.424483 6.079569 6.718188 2.518027 3.749165 2.452739 4.996742 0.000000 8.297624 6.166800 4.642077 4.608431 3.450968 5.947296 4.941858 2.176796 2.769956 3.903440 2.161160 3.416062 1.097561 6.589464 5.199874 3.468157 6.712373 6.067810 4.428688 5.980703 3.763887 2.540903 4.997140 2.452416 4.333106 0.000000 2.435048 5.936976 2.785261 8.084503 3.087452 2.209672 3.913895 5.087936 6.397399 2.916192 4.320929 4.062132 5.154740 1.099484 4.083849 6.685317 3.104015 2.574947 4.813118 4.297890 6.697138 7.243012 2.421455 4.909955 4.450312 6.154513 0.000000 2.432147 4.875276 2.852113 9.504633 3.803726 2.211696 3.351928 6.335750 7.748640 4.218953 4.901862 5.505847 6.040172 1.100057 3.267697 8.062655 2.503683 3.105613 4.437228 3.404855 8.179768 8.465403 3.883504 5.124487 6.073502 6.925334 1.808384 0.000000 4.885830 2.432618 2.848454 9.457566 3.788673 3.360807 2.211433 6.311785 7.721959 4.876969 4.209035 6.012437 5.489754 3.260988 1.100053 8.015044 3.437667 4.442558 3.105781 2.504828 8.430231 8.176081 5.097431 3.885682 6.893846 6.061491 3.689978 2.522555 0.000000 5.959300 2.434641 2.787796 8.032465 3.078339 3.926809 2.209931 5.068045 6.374613 4.304209 2.908630 5.133781 4.047834 4.100851 1.099485 6.630963 4.321512 4.817783 2.573419 3.103990 7.215851 6.701381 4.893460 2.426826 6.131199 4.439090 4.149486 3.722628 1.808447 0.000000 8.275622 8.936800 6.392912 2.103120 5.078149 7.079406 7.362264 2.792808 2.192330 4.358078 4.800008 3.201255 3.776280 7.016638 7.420601 1.106545 8.153104 6.936631 7.399100 8.364064 2.531545 3.092248 4.982967 5.665784 3.102855 4.102990 6.068916 7.555082 7.790361 6.582427 0.000000 9.010701 8.212736 6.392047 2.102976 5.077596 7.387482 7.050869 2.792211 2.192323 4.827527 4.326605 3.810479 3.159241 7.484287 6.970769 1.106560 8.379645 7.421959 6.898205 8.128919 3.092483 2.531657 5.707012 4.934790 4.158736 3.026344 6.661747 7.860077 7.514315 6.015460 1.771073 0.000000 11.020041 10.419858 8.451926 1.024458 7.057202 9.404514 9.160343 4.284044 2.898482 6.613972 6.279569 5.329232 4.912630 9.626555 9.254182 2.113994 10.397789 9.250040 8.866104 10.212942 3.228486 2.718967 7.434496 6.895253 5.345945 4.574955 8.789185 10.122923 9.866595 8.333456 2.993703 2.440720 0.000000 10.453068 10.976269 8.453179 1.024461 7.058301 9.175192 9.392783 4.285534 2.900027 6.294567 6.601813 4.931146 5.314628 9.282999 9.583704 2.114098 10.224379 8.882502 9.245871 10.393973 2.722339 3.228993 6.918336 7.414952 4.608685 5.319458 8.367577 9.897820 10.069665 8.734541 2.439942 2.993518 1.697554 0.000000 C12H18Cl2N2 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 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:12,13,10,11,9,14,15,16,6,7,8,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClNNC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s8;s5;s5;s8s10;s8s11;s1s6;s2s7;s4s9;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4041429 0.1875582 0.1371848 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= 9870 NPrTT= 47974 LenC2= 8482 LenP2D= 26759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1496.47672911926 -1496.54684359893 -0.070114479675 -1496.71644395478 -0.169600355848 -1496.71395771372 0.002486241056 -1496.73291133304 -0.018953619317 -1496.73423966926 -0.001328336224 -1496.73427547666 -0.000035807397 -1496.73428217640 -0.000006699742 -1496.73425324684 0.000028929567 -1496.73425372079 -0.000000473954 -1496.73425361580 0.000000104988 -1496.73425382176 -0.000000205955 -1496.73425382936 -0.000000007599 -1496.73425383088 -0.000000001522 -1496.73425383095 -0.000000000075 -1496.73425383094 0.000000000013 -1496.73425383 16 1.491125068695e+03 -6.019335656538e+03 1.784713724103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.87D-15 1.00D-09 XBig12= 3.98D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.87D-15 1.00D-09 XBig12= 9.41D+01 2.95D+00. 102 vectors produced by pass 2 Test12= 9.87D-15 1.00D-09 XBig12= 3.11D-01 6.11D-02. 102 vectors produced by pass 3 Test12= 9.87D-15 1.00D-09 XBig12= 1.19D-04 8.98D-04. 59 vectors produced by pass 4 Test12= 9.87D-15 1.00D-09 XBig12= 1.38D-08 8.81D-06. 4 vectors produced by pass 5 Test12= 9.87D-15 1.00D-09 XBig12= 1.51D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 9.87D-15 1.00D-09 XBig12= 6.96D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.015 0.018 184.109 2.238 -0.431 99.889 368.893 0.130 341.321 5.695 -1.513 152.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.400S Sat Sep 2 16:41:21 2017 -100.69389 -100.69388 -14.03970 -13.97114 -9.96499 -9.96493 -9.95728 -9.95725 -9.95539 -9.91908 -9.90675 -9.90617 -9.90612 -9.90575 -9.90571 -9.89495 -9.17249 -9.17247 -6.99815 -6.99814 -6.98472 -6.98471 -6.98447 -6.98445 -0.88583 -0.79782 -0.78132 -0.78039 -0.76814 -0.70767 -0.70116 -0.67459 -0.66187 -0.62662 -0.58384 -0.58193 -0.55077 -0.54925 -0.51783 -0.49430 -0.46304 -0.44947 -0.43772 -0.42809 -0.42359 -0.41809 -0.40510 -0.39429 -0.38630 -0.37953 -0.37560 -0.36670 -0.36032 -0.35467 -0.35115 -0.34029 -0.33358 -0.32586 -0.31048 -0.30540 -0.28919 -0.26931 -0.26081 -0.26002 -0.25857 -0.25411 -0.22799 -0.18370 -0.16788 -0.04498 -0.04171 -0.02716 -0.02218 0.05443 0.06099 0.06745 0.08384 0.08783 0.09108 0.10009 0.10966 0.11110 0.11881 0.12313 0.12640 0.12817 0.14378 0.14917 0.15020 0.16010 0.16879 0.17111 0.17354 0.18127 0.19238 0.19312 0.20009 0.20109 0.20758 0.23038 0.23169 0.23665 0.24407 0.25864 0.27155 0.28172 0.28259 0.29009 0.29883 0.30762 0.31587 0.31851 0.32504 0.32922 0.34593 0.35905 0.36059 0.36404 0.37047 0.38493 0.38616 0.40396 0.40604 0.40955 0.42375 0.42933 0.44188 0.44540 0.44870 0.46155 0.47576 0.48345 0.50149 0.50584 0.53121 0.54726 0.55329 0.59558 0.61195 0.61771 0.63031 0.63918 0.64143 0.65298 0.67725 0.67767 0.69970 0.70817 0.72597 0.73750 0.75116 0.76804 0.78219 0.82269 0.84967 0.88334 0.88550 0.89477 0.90220 0.93371 0.94881 0.96063 0.96800 0.96875 0.97939 0.98569 1.01210 1.02837 1.04210 1.06923 1.08065 1.09268 1.09928 1.10944 1.11216 1.12647 1.13160 1.17720 1.21958 1.22397 1.25565 1.29330 1.30460 1.39539 1.44322 1.45733 1.49782 1.55775 5.89895 5.89919 5.89945 5.90362 5.91659 5.92116 8.64563 8.67747 22.30889 22.46866 22.48992 22.53698 22.56528 22.57641 22.58757 22.61932 22.64039 22.67693 22.73405 22.79232 31.46541 31.54381 217.51784 217.55462 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 29 30 31 32 33 34 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061322 -0.061279 -0.184069 -0.542014 0.442873 -0.369993 -0.368408 0.520659 -0.553925 -0.364356 -0.364719 -0.441855 -0.437411 -0.587860 -0.587781 -0.404416 0.238366 0.247425 0.246569 0.237799 0.197385 0.197359 0.229842 0.229706 0.229410 0.229429 0.293963 0.262462 0.262375 0.294581 0.220638 0.220609 0.263928 0.264024 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 Cl Cl N N C C C C C C C C C C C C -0.061322 -0.061279 -0.184069 -0.014062 0.442873 0.115799 0.115960 0.520659 -0.159180 -0.134514 -0.135012 -0.212445 -0.207982 -0.031434 -0.030825 0.036831 0.00000 5.37829103e-01 -2.00926393e-02 -5.70672286e-01 2.38014814e+02 1.79682587e-02 1.84108745e+02 2.23849453e+00 -4.30710697e-01 9.98894291e+01 -9.3393 -7.1131 -0.6541 -0.0005 0.0016 0.0030 16.7676 30.9362 36.0841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5870 30.9322 36.0036 39.1555 44.0329 73.1280 87.8247 111.6402 116.6335 174.5903 202.5519 204.3398 238.3833 256.3177 266.7173 290.1345 338.0530 361.4419 386.3440 411.6940 421.2646 519.6435 521.9875 554.8692 583.1430 637.3290 666.2553 678.2343 715.9828 736.1930 761.1323 775.9002 788.6870 808.5527 812.1053 827.9717 930.6015 938.1555 950.0699 953.5672 987.8724 995.2056 998.8692 1030.3615 1039.8606 1043.0588 1076.7634 1093.7271 1119.3355 1143.5029 1174.9575 1201.9109 1222.0262 1228.4135 1250.3182 1254.8146 1265.2129 1277.5835 1278.6483 1295.0390 1327.7163 1330.2269 1345.2780 1345.4388 1348.6805 1374.9688 1384.6735 1426.0126 1452.3955 1459.1962 1460.2293 1474.4587 1478.3952 1492.6239 1513.1419 1570.4531 1629.5043 1644.0999 2970.8544 2992.4409 3004.1877 3006.8248 3022.2519 3057.5991 3060.5802 3063.3219 3065.3991 3071.5755 3114.1192 3116.5101 3145.6209 3148.6280 3152.5756 3157.1035 3459.7885 3585.8723 4.5817 7.5593 3.0747 10.1903 4.6065 4.7106 1.8821 2.7256 2.6618 5.0054 4.1061 8.4938 2.6756 4.1892 1.1354 3.1187 5.7749 2.7622 4.2205 2.9721 3.0936 2.6792 4.1307 2.6828 1.6049 6.8062 6.7114 5.5131 3.2246 3.7606 1.1317 1.1214 1.2623 2.0201 1.2531 3.2462 1.4730 1.2895 2.7861 1.3537 4.4209 1.4376 2.9693 4.1869 1.4555 4.0427 1.2626 4.2381 1.4460 1.2891 1.6437 1.1899 2.1094 1.9744 1.1624 1.1635 1.3538 1.4434 1.4277 1.2317 1.3558 1.1535 1.5086 1.2695 1.2549 4.9344 1.5662 3.1718 1.0996 1.0953 1.0917 1.0960 1.0833 1.0876 2.7327 6.5357 6.2949 1.0941 1.0591 1.0603 1.0609 1.0628 1.1018 1.1064 1.0581 1.0566 1.1006 1.1015 1.0889 1.0887 1.1113 1.1118 1.0934 1.0940 1.0445 1.0978 0.0007 0.0043 0.0023 0.0092 0.0053 0.0148 0.0086 0.0200 0.0213 0.0899 0.0993 0.2090 0.0896 0.1622 0.0476 0.1547 0.3888 0.2126 0.3712 0.2968 0.3235 0.4263 0.6631 0.4867 0.3216 1.6289 1.7553 1.4942 0.9739 1.2009 0.3863 0.3978 0.4626 0.7781 0.4869 1.3112 0.7516 0.6687 1.4817 0.7253 2.5419 0.8389 1.7455 2.6189 0.9273 2.5915 0.8625 2.9871 1.0674 0.9931 1.3370 1.0128 1.8560 1.7554 1.0706 1.0794 1.2769 1.3881 1.3752 1.2171 1.4082 1.2026 1.6086 1.3540 1.3448 5.4963 1.7692 3.8001 1.3667 1.3741 1.3715 1.4038 1.3950 1.4277 3.6863 9.4972 9.8480 1.7425 5.5074 5.5941 5.6414 5.6614 5.9294 6.0945 5.8398 5.8420 6.0935 6.1230 6.2220 6.2300 6.4791 6.4941 6.4029 6.4248 7.3667 8.3166 0.4768 0.1158 0.8821 1.4488 0.0887 3.2409 3.3908 0.6890 0.2485 1.3563 1.2865 9.9230 10.2729 0.0142 48.5756 9.3750 5.3229 0.1158 8.6561 0.0348 8.9223 8.7500 22.7981 48.4388 365.0512 2.0785 56.0554 90.7457 17.3894 5.7080 1.2978 4.9462 8.3311 41.4505 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