Gaussian 09 GINC-KIMIK2069 CBGUSER 000250310 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,22,19,23,20,21,17,18,10,14,16,15,9,12,13,7,11,8,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42OOOOO1O1C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s9;s2s8;s4s7;s3s11;s12s13;s6s10;s15;s16;s16;s1;s17;s18;s2;s20s21;s3;s10;s10;s14;s17;s18;s4;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17833.inp" -scrdir="/scratch/" chk=000250310.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250310 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 10 10 11 12 13 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 24 8 19 11 22 13 24 12 30 9 15 8 9 12 11 10 15 25 26 13 14 14 27 16 17 18 20 28 21 29 31 32 33 23 34 23 35 36 37 38 39 40 41 42 1.3638 1.4614 1.3924 1.4594 1.3551 1.4556 1.3382 1.0531 1.2375 1.215 1.4223 1.4529 1.4343 1.4056 1.5075 1.5193 1.1205 1.1137 1.4244 1.4008 1.3989 1.0898 1.4889 1.4023 1.4074 1.3976 1.0953 1.3952 1.094 1.0949 1.0935 1.1029 1.3984 1.0893 1.3995 1.0888 1.0924 1.0941 1.0941 1.09 1.0966 1.0929 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|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 11 13 12 8 8 9 1 1 7 5 5 7 9 9 9 15 15 25 2 2 8 4 4 7 3 3 11 12 12 13 6 6 10 15 15 17 16 16 20 16 16 21 1 1 1 31 31 32 17 17 23 18 18 23 2 2 2 36 36 37 20 20 21 3 3 3 40 40 41 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 19 22 24 30 9 12 12 7 11 11 7 10 10 15 25 26 25 26 26 8 13 13 7 14 14 11 14 14 13 27 27 10 16 16 17 18 18 20 28 28 21 29 29 31 32 33 32 33 33 23 34 34 23 35 35 36 37 38 37 38 38 21 39 39 40 41 42 41 42 42 119.245 112.4337 119.5612 113.2884 125.3546 116.5325 118.1026 114.7778 123.3201 121.6138 120.1319 117.4286 122.4031 113.7775 110.1695 109.5882 108.8677 109.2322 104.8165 121.0263 119.4577 119.5092 122.6253 115.1451 122.2179 127.0107 112.7975 120.1893 119.3766 119.9944 120.6288 119.5767 121.3486 119.0586 123.0957 117.382 119.5148 120.018 120.6921 119.2865 120.3256 119.1752 120.499 112.8837 103.1036 105.0459 111.8444 111.6844 111.8004 120.2098 119.7277 120.062 119.8655 120.0313 120.1032 110.1834 109.9441 102.2174 110.8795 111.7565 111.5444 120.0653 119.9844 119.9503 101.4939 109.1338 110.8436 111.9924 111.9906 110.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 19 19 8 8 8 22 22 11 11 11 24 24 13 13 13 30 30 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 5 5 5 7 7 7 9 9 25 25 26 26 2 2 8 8 4 4 7 7 3 3 11 11 6 6 10 10 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 34 34 18 18 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 19 19 19 11 11 22 22 22 13 13 24 24 24 12 12 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 11 31 32 33 8 13 36 37 38 11 14 40 41 42 7 14 1 11 1 11 5 10 5 10 4 14 4 14 2 13 2 13 15 25 26 15 25 26 6 16 6 16 6 16 3 14 3 14 13 27 13 27 12 27 12 27 17 18 17 18 20 28 20 28 21 29 21 29 23 34 23 34 23 35 23 35 21 39 21 39 20 39 20 39 -141.2025 44.8857 -24.5981 -145.4566 97.3232 79.7799 -101.1702 60.8522 -61.6503 179.777 -5.7005 174.8808 -165.4756 76.1623 -46.3782 -2.1635 179.0554 11.8458 -174.1276 -169.3514 4.6751 -167.7325 14.5206 13.4818 -164.2651 173.3655 -7.9388 -7.7414 170.9543 -5.4581 175.4925 -178.9654 1.9851 -101.561 135.8709 21.0439 76.2436 -46.3245 -161.1515 -122.3823 59.0569 0.8985 -177.6623 114.8174 -63.7434 -4.3018 175.0783 174.7628 -5.8572 -176.8727 2.9462 4.3407 -175.8404 -177.8008 2.3814 2.7362 -177.0815 -166.1483 12.8532 12.3861 -168.6124 179.1452 -1.5294 0.164 179.4894 -179.3947 0.4248 -0.3559 179.4636 0.0925 179.8338 -179.2423 0.4989 0.2896 -179.7631 -179.5275 0.4198 -0.1605 179.8036 -179.9009 0.0632 -0.0308 -179.9949 -179.978 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14060 LenP2D= 44193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.89D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00282 0.00688 0.00857 0.00906 0.00964 0.01563 0.01673 0.01719 0.01812 0.01840 0.01947 0.01981 0.02017 0.02043 0.02060 0.02082 0.02091 0.02101 0.02105 0.02111 0.02114 0.02118 0.02126 0.02167 0.02236 0.02520 0.03048 0.03391 0.04724 0.06127 0.07179 0.09452 0.09968 0.10037 0.10075 0.10409 0.10580 0.10747 0.12372 0.13564 0.15142 0.15830 0.15917 0.15974 0.15997 0.15999 0.16000 0.16000 0.16001 0.16007 0.16020 0.16036 0.16174 0.16284 0.16801 0.20670 0.21091 0.21998 0.22014 0.23090 0.23561 0.23678 0.24721 0.24816 0.24876 0.24971 0.24972 0.25090 0.25303 0.25695 0.28776 0.30213 0.30682 0.31115 0.31635 0.32256 0.32751 0.33347 0.33735 0.34011 0.34088 0.34152 0.34332 0.34340 0.34359 0.34373 0.34452 0.34500 0.34622 0.34805 0.34860 0.34901 0.34959 0.35760 0.36244 0.37053 0.37932 0.38138 0.39207 0.40265 0.41214 0.41569 0.41907 0.44481 0.44924 0.45043 0.45789 0.45880 0.45975 0.46470 0.47138 0.49155 0.52089 0.59503 0.60845 0.69074 0.75406 0.94183 1.29797 RFO step: Lambda=-1.64979962D-07. 1 2 0.00108983 0.00000051 0.00000028 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D80 D81 D82 D83 D84 D85 2.65428 2.82507 2.68361 2.80612 2.62475 2.79624 2.59015 1.97531 2.46335 2.39513 2.72687 2.76557 2.76186 2.67313 2.88696 2.92842 2.07429 2.08177 2.70998 2.65900 2.65816 2.06267 2.82942 2.68720 2.69133 2.66743 2.06767 2.65908 2.06923 2.08187 2.08053 2.08414 2.67247 2.06974 2.67820 2.07005 2.09068 2.08719 2.08055 2.07104 2.08096 2.08033 2.08461 2.04407 1.97547 2.11247 1.85950 2.20187 2.03428 2.04696 2.08496 2.07160 2.11966 2.08786 2.02357 2.17077 1.94646 1.91584 1.87192 1.87585 1.92265 1.93177 2.10329 2.08635 2.09281 2.11980 2.04577 2.11711 2.18019 2.01025 2.09091 2.10501 2.08559 2.09259 2.08207 2.10948 2.09147 2.14175 2.05764 2.08377 2.09390 2.09507 2.09304 2.10169 2.06428 2.11722 1.92543 1.82740 1.88756 1.93160 1.96143 1.92527 2.09954 2.08933 2.09431 2.09319 2.09534 2.09465 1.92530 1.92491 1.84271 1.92097 1.92298 1.92572 2.09417 2.09457 2.09443 1.81634 1.93908 1.93719 1.93342 1.93062 1.90623 -2.19307 1.07325 -0.88013 -2.95883 1.27145 1.28302 -1.81762 1.06109 -1.06460 3.13831 -0.49727 2.70996 -2.76873 1.43308 -0.69161 -0.02244 -3.13048 0.16421 -3.10565 -2.99061 0.02272 -3.02759 0.16369 0.12732 -2.96459 3.08510 -0.09142 -0.06851 3.03815 -0.01295 3.08754 -3.02723 0.07326 -1.48943 2.71678 0.61704 1.60413 -0.47285 -2.57258 -1.62205 1.53879 0.47858 -2.64377 2.58462 -0.53772 -0.07643 2.99670 3.10586 -0.10419 -3.11200 0.02857 0.06310 -3.07951 3.11589 -0.02467 0.03632 -3.10424 2.96822 -0.16487 -0.19293 2.95716 -3.13657 -0.04704 -0.00359 3.08593 -3.13719 0.00408 0.01261 -3.12931 -0.00864 3.12804 -3.09823 0.03845 -0.00934 3.13340 3.13259 -0.00786 0.01199 -3.13383 -3.12467 0.01269 -0.00297 -3.14034 3.13748 0.00011 -0.00001 0.00007 0.00002 0.00003 0.00000 0.00001 0.00002 0.00009 0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 0.00011 0.00008 0.00002 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00006 0.00003 0.00022 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00001 -0.00009 0.00003 0.00009 0.00008 0.00008 -0.00007 0.00001 -0.00007 -0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 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-0.00031 -0.00045 -0.00026 -0.00029 -0.00011 0.00015 -0.00034 0.00023 -0.00026 0.00002 -0.00004 0.00024 0.00019 -0.00031 -0.00025 0.00013 0.00019 -0.00045 -0.00047 -0.00065 -0.00066 0.00008 -0.00001 0.00010 0.00000 -0.00003 0.00007 -0.00005 0.00005 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00011 0.00003 0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 2.65425 2.82527 2.68368 2.80619 2.62475 2.79626 2.59014 1.97552 2.46340 2.39513 2.72692 2.76552 2.76197 2.67311 2.88709 2.92848 2.07423 2.08179 2.70999 2.65900 2.65815 2.06268 2.82937 2.68719 2.69137 2.66743 2.06768 2.65908 2.06923 2.08191 2.08050 2.08413 2.67246 2.06974 2.67823 2.07005 2.09068 2.08719 2.08055 2.07104 2.08094 2.08031 2.08463 2.04405 1.97548 2.11260 1.85992 2.20195 2.03434 2.04683 2.08494 2.07170 2.11960 2.08778 2.02340 2.17105 1.94629 1.91592 1.87179 1.87594 1.92276 1.93180 2.10329 2.08632 2.09284 2.11989 2.04580 2.11699 2.18023 2.01020 2.09089 2.10508 2.08557 2.09253 2.08203 2.10957 2.09141 2.14172 2.05764 2.08380 2.09389 2.09499 2.09313 2.10166 2.06427 2.11725 1.92542 1.82736 1.88741 1.93156 1.96136 1.92557 2.09954 2.08933 2.09431 2.09320 2.09534 2.09464 1.92528 1.92490 1.84271 1.92097 1.92300 1.92574 2.09418 2.09456 2.09444 1.81627 1.93924 1.93705 1.93350 1.93057 1.90625 -2.19318 1.07296 -0.87980 -2.95843 1.27159 1.28275 -1.81782 1.06116 -1.06450 3.13839 -0.49777 2.70994 -2.76968 1.43199 -0.69273 -0.02261 -3.13041 0.16461 -3.10505 -2.99046 0.02306 -3.02735 0.16323 0.12781 -2.96479 3.08486 -0.09190 -0.06897 3.03745 -0.01267 3.08774 -3.02714 0.07327 -1.49006 2.71609 0.61635 1.60417 -0.47286 -2.57260 -1.62255 1.53848 0.47813 -2.64403 2.58433 -0.53783 -0.07628 2.99636 3.10609 -0.10446 -3.11198 0.02853 0.06335 -3.07933 3.11558 -0.02493 0.03645 -3.10405 2.96777 -0.16534 -0.19357 2.95650 -3.13649 -0.04706 -0.00350 3.08593 -3.13722 0.00415 0.01256 -3.12925 -0.00873 3.12794 -3.09822 0.03845 -0.00935 3.13339 3.13247 -0.00797 0.01202 -3.13378 -3.12463 0.01274 -0.00296 -3.14034 3.13749 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000022 0.004531 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 10 10 11 12 13 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 24 8 19 11 22 13 24 12 30 9 15 8 9 12 11 10 15 25 26 13 14 14 27 16 17 18 20 28 21 29 31 32 33 23 34 23 35 36 37 38 39 40 41 42 1.4046 1.495 1.4201 1.4849 1.389 1.4797 1.3706 1.0453 1.3035 1.2675 1.443 1.4635 1.4615 1.4146 1.5277 1.5497 1.0977 1.1016 1.4341 1.4071 1.4066 1.0915 1.4973 1.422 1.4242 1.4115 1.0942 1.4071 1.095 1.1017 1.101 1.1029 1.4142 1.0953 1.4172 1.0954 1.1063 1.1045 1.101 1.0959 1.1012 1.1009 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 11 13 12 8 8 9 1 1 7 5 5 7 9 9 9 15 15 25 2 2 8 4 4 7 3 3 11 12 12 13 6 6 10 15 15 17 16 16 20 16 16 21 1 1 1 31 31 32 17 17 23 18 18 23 2 2 2 36 36 37 20 20 21 3 3 3 40 40 41 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 19 22 24 30 9 12 12 7 11 11 7 10 10 15 25 26 25 26 26 8 13 13 7 14 14 11 14 14 13 27 27 10 16 16 17 18 18 20 28 28 21 29 29 31 32 33 32 33 33 23 34 34 23 35 35 36 37 38 37 38 38 21 39 39 40 41 42 41 42 42 117.1163 113.1863 121.0359 106.5416 126.1578 116.5557 117.2824 119.4594 118.6939 121.4474 119.6254 115.9421 124.376 111.524 109.7698 107.2532 107.4785 110.16 110.6823 120.5099 119.5392 119.9094 121.4555 117.2142 121.3017 124.9154 115.1788 119.8003 120.6082 119.4953 119.8965 119.2937 120.8643 119.8326 122.7133 117.8939 119.3911 119.9718 120.0387 119.9223 120.418 118.2744 121.3076 110.319 104.7021 108.1491 110.6723 112.3817 110.31 120.2945 119.7099 119.995 119.9312 120.054 120.0148 110.3118 110.2893 105.5795 110.0635 110.1788 110.3358 119.9874 120.0099 120.0022 104.0684 111.1013 110.993 110.7765 110.6166 109.219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 19 19 8 8 8 22 22 11 11 11 24 24 13 13 13 30 30 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 5 5 5 7 7 7 9 9 25 25 26 26 2 2 8 8 4 4 7 7 3 3 11 11 6 6 10 10 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 34 34 18 18 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 19 19 19 11 11 22 22 22 13 13 24 24 24 12 12 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 11 31 32 33 8 13 36 37 38 11 14 40 41 42 7 14 1 11 1 11 5 10 5 10 4 14 4 14 2 13 2 13 15 25 26 15 25 26 6 16 6 16 6 16 3 14 3 14 13 27 13 27 12 27 12 27 17 18 17 18 20 28 20 28 21 29 21 29 23 34 23 34 23 35 23 35 21 39 21 39 20 39 20 -125.6538 61.4925 -50.4277 -169.5285 72.8489 73.5118 -104.1419 60.7959 -60.9969 179.8121 -28.4916 155.2694 -158.6365 82.1096 -39.6261 -1.286 -179.3631 9.4086 -177.9405 -171.3494 1.3015 -173.4681 9.3789 7.2947 -169.8582 176.7632 -5.2382 -3.9254 174.0732 -0.742 176.9029 -173.4476 4.1973 -85.3379 155.66 35.354 91.91 -27.0921 -147.3981 -92.9368 88.166 27.4203 -151.4768 148.0879 -30.8093 -4.3792 171.6981 177.9528 -5.9698 -178.3042 1.6371 3.6155 -176.4432 178.5274 -1.4137 2.0811 -177.8599 170.0666 -9.4466 -11.0539 169.4329 -179.712 -2.6953 -0.2058 176.8109 -179.7479 0.2337 0.7222 -179.2962 -0.495 179.2232 -177.5152 2.203 -0.535 179.5304 179.484 -0.4506 0.6868 -179.5553 -179.0306 0.7273 -0.1702 -179.9282 179.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 312.1889999999998 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11.238004 1.100977 11.825540 4.051263 5.912508 7.539719 6.332335 9.320457 9.508534 7.670127 3.280757 4.121508 4.980170 11.779661 11.951366 1.810104 1.810316 0.000000 9.051582 11.348159 11.904788 8.251823 6.417713 6.144211 8.139819 9.075099 6.900147 6.377818 10.294379 8.696336 10.654238 9.922520 5.427544 3.931314 3.442633 3.437639 9.313116 2.179785 2.182429 12.091159 1.095946 12.689154 7.297201 6.081166 10.429757 4.343834 4.355467 7.395869 10.191284 9.650039 8.450684 2.509925 2.513207 12.560854 11.508139 12.918115 0.000000 6.396977 3.901309 2.048008 6.650568 8.311163 8.377415 6.139821 5.438984 7.582211 8.506124 4.075627 5.624427 3.315719 4.312235 8.858051 10.035661 10.687339 10.708037 6.498883 11.885692 11.907051 4.788436 12.457162 1.101197 8.202094 9.469070 4.320286 10.363092 10.395112 7.513190 5.649140 7.370234 6.888754 12.479540 12.522008 4.597948 5.779445 4.991689 13.437983 0.000000 5.252561 2.495978 2.138767 6.629822 7.902171 7.761363 5.563446 4.558359 6.994115 7.733275 3.157020 5.407473 2.975709 4.298589 8.249770 9.576974 10.270048 10.335789 5.350631 11.571537 11.630832 3.113263 12.202806 1.100861 7.233957 8.664830 4.680848 9.896857 10.002542 7.350909 4.462268 6.067242 5.974009 12.190263 12.294791 3.007552 4.172225 3.199207 13.241903 1.812338 0.000000 4.998156 2.687574 2.139153 6.139431 7.360638 6.764003 5.093901 4.201178 6.464344 7.171939 2.946346 4.943858 2.702281 3.904865 7.378213 8.609906 9.410403 9.198856 4.864396 10.634300 10.450160 3.942943 11.114453 1.103127 6.805737 8.200128 4.312012 9.193158 8.797116 6.834647 3.989242 5.767519 5.177831 11.327499 11.025084 4.157952 4.799687 4.174536 12.122930 1.812454 1.796745 0.000000 0.4912280 0.1212419 0.1087168 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13617 LenP2D= 42504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.96D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.18785933662 -1146.18650630766 0.001353028962 -1146.44011812823 -0.253611820576 -1146.50893627945 -0.068818151214 -1146.54753471711 -0.038598437667 -1146.55002470055 -0.002489983431 -1146.55053302244 -0.000508321890 -1146.55058292334 -0.000049900908 -1146.55059416194 -0.000011238599 -1146.55062425552 -0.000030093574 -1146.55062891118 -0.000004655666 -1146.55062696116 0.000001950024 -1146.55062945491 -0.000002493753 -1146.55062951606 -0.000000061149 -1146.55062951833 -0.000000002271 -1146.55062951858 -0.000000000246 -1146.55062951862 -0.000000000039 -1146.55062951866 -0.000000000048 -1146.55062952 18 1.142627466662e+03 -6.885386454072e+03 2.493979499903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.22238288e-01 1.02150697e+00 -1.24698902e-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 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010016013 0.007383151 0.007329150 0.002976084 0.009826255 -0.002753366 0.011377218 -0.002458076 -0.007345385 -0.032068119 -0.036701607 0.013382109 -0.032950542 -0.071685753 0.014963348 0.015356673 0.072472002 -0.021101608 0.004524916 -0.001375960 -0.002712875 -0.002816373 -0.013075483 -0.004199660 0.027686946 0.049693477 -0.005049989 0.002692676 0.014720346 0.030328981 -0.008133579 -0.008250343 -0.005705499 0.008295741 0.004961949 -0.003159309 -0.016927567 -0.009830840 0.006371118 -0.004061435 0.001332282 0.003917561 -0.015110792 -0.056309229 0.015913877 0.004579509 0.005978934 0.000568461 0.001700334 -0.009070052 0.012954280 0.001441764 0.009408592 -0.006578447 -0.009252773 0.011997078 0.000530876 -0.003449665 -0.008201322 0.003629318 -0.001093312 0.006176970 -0.007760892 0.001242786 0.010804421 -0.004919786 -0.008298667 -0.006700729 -0.005727889 0.004192395 -0.004210491 -0.012554860 -0.008956847 -0.007787984 -0.010586980 0.000805150 -0.006280518 -0.006650453 0.000224705 -0.000185334 -0.000191987 -0.000429680 0.000868536 -0.001159680 0.001138127 0.000624314 0.001071151 0.018773155 0.012976933 -0.012026277 0.002014824 0.000263352 -0.000480842 0.000607237 0.009556411 0.000321509 0.001381433 0.005663106 0.000500854 -0.001714713 -0.003388840 0.001346738 -0.001395001 0.001747783 -0.003986430 0.006701569 -0.005904831 0.003184880 -0.000828646 0.001121316 0.007793219 0.007135475 0.003383841 0.006603877 -0.002862047 -0.001976770 -0.002215944 0.006136822 0.004760348 -0.002352511 0.007075121 0.004891319 0.000742494 0.002273086 0.002781443 -0.002233129 0.072472002 0.014750754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.58106482228 -1146.58110581763 -0.000040995351 -1146.58110415533 0.000001662308 -1146.58110619051 -0.000002035186 -1146.58110619944 -0.000000008923 -1146.58110623209 -0.000000032659 -1146.58110623445 -0.000000002359 -1146.58110623454 -0.000000000084 -1146.58110623455 -0.000000000013 -1146.58110623452 0.000000000029 -1146.58110623 10 1.141184094559e+03 -6.748281295084e+03 2.426356585323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803725 -18.795450 -18.793203 -18.771680 -18.768902 -18.763492 -10.005324 -10.001816 -9.987044 -9.985912 -9.982520 -9.967147 -9.951082 -9.950810 -9.936758 -9.931461 -9.926206 -9.922379 -9.917710 -9.917222 -9.916948 -9.916842 -9.910998 -9.904012 -0.985350 -0.977851 -0.972430 -0.958461 -0.952452 -0.942439 -0.788284 -0.783829 -0.722660 -0.707205 -0.690804 -0.686465 -0.679382 -0.654065 -0.640138 -0.621048 -0.584816 -0.571692 -0.554469 -0.544633 -0.529471 -0.501754 -0.491294 -0.480353 -0.469883 -0.462412 -0.444553 -0.434002 -0.431346 -0.425309 -0.416707 -0.414273 -0.411130 -0.405057 -0.402325 -0.393513 -0.388576 -0.384603 -0.383736 -0.379538 -0.375427 -0.369265 -0.363410 -0.348510 -0.343591 -0.333305 -0.323196 -0.322724 -0.319724 -0.313788 -0.310882 -0.305311 -0.302833 -0.285380 -0.269279 -0.241582 -0.239107 -0.237199 -0.230860 -0.223695 -0.212177 -0.207619 -0.194391 -0.109763 -0.094240 -0.047225 -0.037546 -0.017976 -0.007363 0.016179 0.040279 0.047543 0.080207 0.091694 0.094083 0.097491 0.107710 0.112893 0.114663 0.117563 0.123873 0.129399 0.135142 0.138203 0.140605 0.143152 0.148975 0.155536 0.159808 0.164004 0.167679 0.176604 0.179046 0.184552 0.188888 0.193803 0.196243 0.198587 0.204894 0.210468 0.215250 0.227119 0.229008 0.232196 0.238648 0.250132 0.252386 0.256250 0.265645 0.270132 0.274693 0.284015 0.288580 0.289666 0.292010 0.301239 0.304770 0.309144 0.316777 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13230 0.85945 0.93665 0.91972 1.32737 0.96259 1.14202 0.47087 0.16941 0.40457 1.13233 0.85942 0.93709 0.93080 1.21756 1.14785 1.06005 0.37923 0.36475 0.28653 1.13231 0.85940 0.94399 0.89805 1.05408 1.14920 1.22945 0.24967 0.33152 0.41203 1.13230 0.85941 0.94849 0.89801 1.12037 1.10078 1.23372 0.29113 0.33581 0.46769 1.13246 0.85927 0.95808 0.90237 1.23747 1.08095 1.07066 0.43826 0.24729 0.42270 1.13252 0.85917 0.97382 0.86787 1.22868 1.01717 1.12301 0.40295 0.27893 0.34524 1.17420 0.81392 0.73512 0.50236 0.88497 0.88863 0.87425 -0.03000 -0.16114 0.23656 1.17443 0.81370 0.76424 0.39675 0.90798 0.81739 0.79857 0.04402 -0.03338 0.15039 1.17463 0.81373 0.78592 0.36889 0.89173 0.84951 0.71102 0.01188 -0.01146 0.16081 1.17419 0.81403 0.72088 0.75314 0.91496 0.91864 0.88287 0.18368 0.16070 0.14383 1.17428 0.81393 0.74806 0.36675 0.86503 0.80471 0.90575 0.07175 0.00218 0.21238 1.17448 0.81384 0.77341 0.35137 0.89808 0.81381 0.80534 0.05022 0.00498 0.15912 1.17447 0.81383 0.77376 0.34483 0.77321 0.94736 0.80279 -0.01597 -0.03667 0.15171 1.17424 0.81406 0.74125 0.57504 0.88824 0.92326 0.85272 0.16942 0.18101 0.23283 1.17468 0.81371 0.79257 0.38946 0.87357 0.76626 0.80077 0.06239 0.11367 0.07419 1.17437 0.81388 0.75424 0.46421 0.87428 0.87972 0.85050 -0.04438 -0.09270 0.03703 1.17441 0.81395 0.75678 0.58082 0.90322 0.86762 0.83201 0.06665 0.12195 0.22117 1.17441 0.81401 0.75626 0.55449 0.89482 0.88832 0.81745 0.08097 0.20767 0.16654 1.17438 0.81423 0.74690 0.72025 1.00202 0.71528 0.90826 0.19930 0.08694 0.18146 1.17441 0.81411 0.75476 0.53174 0.89078 0.88588 0.83062 0.04357 0.18422 0.14270 1.17441 0.81415 0.75489 0.53179 0.89947 0.86752 0.84017 0.06862 0.07986 0.19790 1.17439 0.81429 0.74688 0.69661 0.93928 0.96543 0.71787 0.18652 0.20473 0.08252 1.17445 0.81413 0.76006 0.53324 0.91145 0.86087 0.81735 0.15815 0.06667 0.12421 1.17438 0.81429 0.75244 0.68420 0.89970 0.79879 0.92386 0.16473 0.10640 0.17628 0.49993 0.18903 0.50774 0.24101 0.50553 0.21065 0.51009 0.20300 0.51060 0.21592 0.43675 0.18202 0.50848 0.23164 0.51434 0.26399 0.50562 0.20770 0.51522 0.25129 0.51534 0.25144 0.51231 0.25996 0.51028 0.23367 0.51392 0.25646 0.51533 0.25128 0.51360 0.25307 0.51303 0.24703 0.51171 0.25606 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 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.324953 -0.315613 -0.259702 -0.387709 -0.349514 -0.229353 0.081123 0.165902 0.243345 -0.666917 0.035172 0.155358 0.270673 -0.552063 0.138742 0.288847 -0.338585 -0.354954 -0.549017 -0.252788 -0.228767 -0.528522 -0.220585 -0.495075 0.311035 0.251246 0.283819 0.286906 0.273484 0.381232 0.259873 0.221670 0.286681 0.233492 0.233213 0.227725 0.256050 0.229627 0.233396 0.233329 0.239943 0.232232 0.00000 2.71419889e-01 1.38293549e+00 3.42739963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6899 3.5151 0.8712 3.6865 -104.9105 -145.8637 -134.9999 14.2506 2.8680 0.9083 23.6808 -17.2723 -6.4085 14.2506 2.8680 0.9083 -35.6013 73.3531 -55.7431 -11.4365 30.0161 -53.3710 11.4368 20.8358 -8.9562 16.6780 -8716.4291 -2044.0105 -888.0372 247.3946 97.0584 -85.1202 -37.1705 -111.8905 -70.1175 -1983.5406 -1680.8676 -472.0170 -61.9474 -12.8449 -54.2617 0 -1146.5811062 3.437E-9 2.702E-5 17.6060991,-12.8415293,-4.7645698,10.5949798,2.1322522,0.6753216 C01 [X(C18H18O6)] 0.2714199 1.3829355 0.34274 @ -0.000013022 -0.000074915 0.000024684 0.000017925 -0.000003616 -0.000016226 -0.000027517 -0.000005455 -0.000010633 0.000044276 0.000050583 -0.000016139 -0.000006383 -0.000024413 0.000002041 0.000000237 -0.000014391 0.000017943 -0.000001073 0.000024582 0.000035973 0.000042379 0.000033089 0.000029053 0.000049043 0.000046228 -0.000107321 -0.000028733 0.000038732 0.000048556 -0.000047993 -0.000028229 -0.000000925 0.000006097 -0.000088849 -0.000016472 -0.000000661 -0.000014041 -0.000021824 0.000003110 0.000048908 0.000004168 -0.000004159 0.000002752 -0.000048590 0.000005558 -0.000011646 0.000011850 -0.000000095 -0.000004158 0.000000790 -0.000002281 0.000026326 -0.000002315 -0.000031797 0.000102249 -0.000013575 -0.000005652 0.000012829 -0.000012966 0.000006198 0.000004126 -0.000002958 0.000012617 0.000012433 0.000035517 0.000004958 -0.000004592 0.000006455 0.000050533 0.000010388 0.000025021 -0.000012901 -0.000016260 0.000007054 -0.000004856 -0.000009689 0.000008773 -0.000000366 -0.000003812 -0.000003897 0.000006488 0.000010210 -0.000002587 0.000004402 -0.000000577 -0.000001625 -0.000089440 -0.000053867 0.000050731 0.000010866 -0.000000528 -0.000009597 0.000019751 -0.000015676 0.000005145 0.000014563 -0.000023685 -0.000008349 -0.000001170 0.000002231 -0.000005237 -0.000000490 0.000005620 -0.000000200 -0.000004003 -0.000005727 -0.000000158 0.000003099 -0.000008698 -0.000001547 0.000000749 -0.000004982 0.000000370 0.000000012 0.000006725 -0.000001843 -0.000006454 -0.000006437 0.000006740 -0.000004126 0.000001123 -0.000008992 -0.000009692 -0.000014890 -0.000006887 312.1889999999998 AuxInfo=1/0/N:24,22,19,23,20,21,17,18,10,14,16,15,9,12,13,7,11,8,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42OOOOO1O1C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s9;s2s8;s4s7;s3s11;s12s13;s6s10;s15;s16;s16;s1;s17;s18;s2;s20s21;s3;s10;s10;s14;s17;s18;s4;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250310 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,22,19,23,20,21,17,18,10,14,16,15,9,12,13,7,11,8,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42OOOOO1O1C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s9;s2s8;s4s7;s3s11;s12s13;s6s10;s15;s16;s16;s1;s17;s18;s2;s20s21;s3;s10;s10;s14;s17;s18;s4;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18907.inp" -scrdir="/scratch/" chk=000250310-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 000250310 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000155 0.000048 0.047364 0.013903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.421879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.1595322057 276 648 276 87 87 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 42 42 42 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 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,22,19,23,20,21,17,18,10,14,16,15,9,12,13,7,11,8,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42OOOOO1O1C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s9;s2s8;s4s7;s3s11;s12s13;s6s10;s15;s16;s16;s1;s17;s18;s2;s20s21;s3;s10;s10;s14;s17;s18;s4;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809968 0.000000 4.927113 2.932188 0.000000 4.917871 5.616559 4.728365 0.000000 4.290313 6.164162 6.388760 2.468686 0.000000 3.453610 5.627423 7.064034 5.601823 4.179183 0.000000 2.459412 3.787835 4.269689 2.470911 2.393131 3.797611 0.000000 1.404586 2.461176 3.768635 3.742962 3.744565 3.839398 1.442999 0.000000 3.004016 5.051050 5.724215 2.851875 1.303549 3.295016 1.463478 2.591521 0.000000 2.898035 5.500900 6.781869 4.369211 2.403234 2.435134 2.645831 3.185063 1.527716 0.000000 2.425230 1.420107 2.503174 4.205096 4.883016 4.966008 2.492605 1.414558 3.869281 4.593588 0.000000 3.759577 4.250587 3.668227 1.370648 2.787001 4.975213 1.461514 2.470620 2.497724 3.934142 2.836318 0.000000 3.739575 2.466034 1.388959 3.669421 5.063132 5.840471 2.883908 2.465869 4.342056 5.402742 1.434062 2.444185 0.000000 4.241642 3.745460 2.360142 2.371188 4.193409 5.843672 2.500550 2.841333 3.800917 5.127812 2.457677 1.407081 1.406638 0.000000 3.662616 6.089472 7.322292 5.039062 3.207472 1.267451 3.492092 3.934935 2.544114 1.549653 5.231988 4.650437 6.001201 5.754766 0.000000 5.134609 7.513271 8.478913 5.565034 3.557280 2.407344 4.587039 5.285271 3.426316 2.636611 6.562781 5.513156 7.166246 6.710584 1.497265 0.000000 5.861433 8.261444 8.979383 5.384129 3.188181 3.698981 4.906570 5.876341 3.551337 3.050066 7.181950 5.645419 7.641789 6.967874 2.562267 1.422008 0.000000 6.088536 8.332477 9.325444 6.695798 4.892593 2.825519 5.734677 6.291896 4.727717 3.915270 7.475920 6.616210 8.083345 7.703302 2.503066 1.424191 2.457284 0.000000 1.494966 2.969405 5.417707 6.043599 5.411818 3.248543 3.621320 2.474259 4.113725 3.710546 3.062734 4.846951 4.421773 5.148154 3.935288 5.415523 6.423513 6.063792 0.000000 7.263595 9.625346 10.203196 6.384197 4.344226 4.856845 6.225317 7.246583 4.893911 4.458476 8.520189 6.822535 8.895585 8.133557 3.845153 2.453583 1.411543 2.826186 7.765972 0.000000 7.445744 9.685839 10.510962 7.525588 5.713445 4.230765 6.896864 7.586821 5.803444 5.086921 8.769538 7.646742 9.279078 8.773818 3.805811 2.457156 2.834660 1.407127 7.469517 2.451955 0.000000 3.136813 1.484934 3.806604 6.247358 6.637736 6.432762 4.404374 3.133435 5.541226 5.900619 2.425339 4.944490 3.406729 4.552650 6.754214 8.207023 8.848372 9.143135 3.538729 10.249296 10.502608 0.000000 7.958217 10.271332 10.914651 7.390912 5.488544 5.072709 7.109076 8.004566 5.873948 5.307646 9.236946 7.739460 9.646898 8.968871 4.331686 2.835372 2.450799 2.445132 8.223226 1.414212 1.417241 11.004855 0.000000 5.316341 2.805624 1.479706 6.060540 7.503415 7.445000 5.239686 4.417387 6.681668 7.527866 3.034196 4.907801 2.497600 3.704606 7.925319 9.164030 9.842919 9.875079 5.432169 11.087440 11.118039 3.772067 11.679465 0.000000 2.084488 4.860114 6.564643 4.923035 3.277910 2.551639 2.780591 2.804204 2.161757 1.097665 4.184077 4.218924 5.226862 5.228876 2.151297 3.472627 4.064652 4.589461 2.867419 5.457027 5.854749 5.126840 6.218052 7.165279 0.000000 3.772719 6.424949 7.670926 4.815283 2.519617 3.275933 3.448676 4.112482 2.132093 1.101627 5.520046 4.611606 6.283741 5.896403 2.188998 2.756869 2.736674 4.106934 4.651762 4.064617 5.084679 6.663770 5.068598 8.493739 1.809036 0.000000 5.333006 4.625984 2.560676 2.585517 4.819682 6.768746 3.484382 3.932790 4.657719 6.063561 3.448351 2.164176 2.168089 1.091520 6.642108 7.470160 7.625862 8.431791 6.213211 8.694180 9.411870 5.409662 9.533369 3.974167 6.253391 6.775360 0.000000 5.525744 7.908456 8.544541 4.722106 2.380239 4.044324 4.376838 5.462002 2.949674 2.692022 6.776323 5.062470 7.189651 6.443966 2.796901 2.185644 1.094166 3.450499 6.323471 2.174968 3.928100 8.377723 3.440490 9.511752 3.749400 2.190987 7.089472 0.000000 5.911454 8.016095 9.169327 7.094807 5.471031 2.467368 5.878949 6.204936 5.074439 4.200740 7.298783 6.826745 7.988414 7.780925 2.667621 2.169045 3.439198 1.094992 5.624686 3.920879 2.186391 8.891686 3.446986 9.561017 4.662294 4.593538 8.553726 4.342055 0.000000 4.826713 6.036483 5.572404 1.045287 1.512917 5.151521 2.443338 3.869170 2.246771 3.692822 4.642431 1.946054 4.389456 3.228242 4.397886 4.784479 4.453904 5.992018 5.984893 5.450568 6.767229 6.597295 6.535860 6.841229 4.400474 3.983110 3.599297 3.724034 6.501977 0.000000 2.142996 2.259263 4.828426 6.332461 6.100490 4.092660 4.036808 2.706225 4.824210 4.664666 2.743689 5.036892 4.059887 5.031592 4.863010 6.323968 7.342860 6.913031 1.101680 8.676103 8.314633 3.031424 9.107362 4.600172 3.879194 5.644725 6.041612 7.233452 6.409830 6.447908 0.000000 2.069419 3.667287 6.338009 6.905121 6.027549 3.710023 4.438666 3.338515 4.736950 4.061858 3.961291 5.746779 5.371676 6.112178 4.347322 5.794229 6.797010 6.413170 1.100969 8.125891 7.804518 3.870803 8.568409 6.292382 3.064167 4.839759 7.190984 6.704928 5.956535 6.757724 1.811684 0.000000 2.116226 3.740769 5.819944 5.974959 5.184695 2.310168 3.669590 2.834179 3.947447 3.416274 3.575588 4.893682 4.772400 5.319634 3.219362 4.630831 5.771873 5.121439 1.102878 7.048708 6.526318 4.531064 7.373774 5.876374 2.792275 4.415612 6.350320 5.834558 4.602932 5.839792 1.831758 1.808699 0.000000 7.946815 10.291271 10.720787 6.587033 4.602053 5.825418 6.729790 7.861031 5.371432 5.094943 9.127866 7.200399 9.417474 8.543755 4.731978 3.444819 2.173586 3.921373 8.587637 1.095260 3.444493 10.847017 2.179056 11.703306 6.122950 4.552347 9.027856 2.500429 5.016018 5.615988 9.498597 8.945740 7.942150 0.000000 8.241543 10.394664 11.241683 8.464460 6.756301 4.884215 7.808811 8.414167 6.792975 6.049866 9.541456 8.549148 10.057744 9.607817 4.675917 3.449858 3.930079 2.173447 8.108701 3.444344 1.095422 11.270682 2.182130 11.760397 6.742646 6.104345 10.231751 5.023472 2.524768 7.755616 8.908529 8.422292 7.107562 4.349300 0.000000 3.839156 2.137656 3.508468 6.072832 6.750630 7.163221 4.590255 3.545997 5.795429 6.371900 2.711932 4.857657 3.283172 4.328692 7.351630 8.749975 9.253703 9.773825 4.493839 10.641500 11.094600 1.106340 11.490165 3.693951 5.703714 7.065809 5.047037 8.681807 9.611914 6.519775 4.040307 4.877895 5.434876 11.153072 11.913000 0.000000 2.516931 2.135973 4.583962 6.155955 6.155537 5.937862 4.111286 2.889312 5.025226 5.197869 2.712290 4.908268 3.894606 4.830821 6.161642 7.615597 8.219772 8.603632 3.107808 9.630861 9.957259 1.104494 10.420154 4.728757 4.340989 5.868487 5.783214 7.726929 8.401215 6.335890 2.933898 3.244135 4.153156 10.214435 10.756305 1.811712 0.000000 3.904957 2.072524 4.438800 7.311295 7.673932 7.073235 5.425867 4.084677 6.534159 6.764738 3.327473 5.989371 4.271002 5.518747 7.522612 9.003330 9.734683 9.853448 3.956512 11.136397 11.238004 1.100977 11.825540 4.051264 5.912508 7.539719 6.332335 9.320457 9.508533 7.670126 3.280757 4.121507 4.980171 11.779661 11.951366 1.810104 1.810316 0.000000 9.051583 11.348159 11.904788 8.251823 6.417714 6.144210 8.139819 9.075099 6.900148 6.377818 10.294380 8.696336 10.654239 9.922519 5.427543 3.931314 3.442633 3.437639 9.313115 2.179785 2.182429 12.091159 1.095947 12.689154 7.297201 6.081166 10.429757 4.343833 4.355468 7.395869 10.191283 9.650039 8.450684 2.509925 2.513207 12.560854 11.508139 12.918115 0.000000 6.396976 3.901309 2.048008 6.650568 8.311163 8.377415 6.139821 5.438984 7.582210 8.506123 4.075627 5.624427 3.315718 4.312235 8.858050 10.035660 10.687338 10.708036 6.498883 11.885692 11.907051 4.788436 12.457161 1.101196 8.202094 9.469070 4.320286 10.363092 10.395111 7.513190 5.649139 7.370233 6.888754 12.479540 12.522007 4.597948 5.779444 4.991689 13.437983 0.000000 5.252561 2.495977 2.138767 6.629821 7.902170 7.761363 5.563446 4.558358 6.994115 7.733274 3.157019 5.407472 2.975708 4.298589 8.249770 9.576974 10.270048 10.335789 5.350631 11.571537 11.630832 3.113263 12.202806 1.100861 7.233956 8.664830 4.680848 9.896857 10.002541 7.350909 4.462268 6.067242 5.974010 12.190263 12.294791 3.007552 4.172224 3.199207 13.241903 1.812338 0.000000 4.998155 2.687574 2.139153 6.139430 7.360638 6.764003 5.093901 4.201178 6.464343 7.171939 2.946346 4.943858 2.702281 3.904865 7.378213 8.609906 9.410403 9.198855 4.864396 10.634300 10.450160 3.942942 11.114453 1.103127 6.805736 8.200128 4.312012 9.193158 8.797115 6.834646 3.989242 5.767518 5.177831 11.327499 11.025084 4.157952 4.799686 4.174536 12.122930 1.812453 1.796745 0.000000 C18H18O6 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 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,22,19,23,20,21,17,18,10,14,16,15,9,12,13,7,11,8,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42OOOOO1O1C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s9;s2s8;s4s7;s3s11;s12s13;s6s10;s15;s16;s16;s1;s17;s18;s2;s20s21;s3;s10;s10;s14;s17;s18;s4;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4912280 0.1212419 0.1087168 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= 16290 NPrTT= 83994 LenC2= 13617 LenP2D= 42504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.96D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.22382935505 -1146.13960756536 0.084221789683 -1146.45180264892 -0.312195083555 -1146.54125911946 -0.089456470538 -1146.57641933935 -0.035160219891 -1146.58011946515 -0.003700125807 -1146.58076115523 -0.000641690078 -1146.58080418333 -0.000043028097 -1146.58081514557 -0.000010962240 -1146.58110687569 -0.000291730124 -1146.58110928605 -0.000002410358 -1146.58110605716 0.000003228896 -1146.58111255478 -0.000006497626 -1146.58111269365 -0.000000138871 -1146.58111269780 -0.000000004150 -1146.58111269810 -0.000000000293 -1146.58111269813 -0.000000000034 -1146.58111269816 -0.000000000026 -1146.58111270 18 1.141184039680e+03 -6.748281275608e+03 2.426356591024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 9.17D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.55D+02 3.24D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.16D+00 6.34D-02. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.60D-04 1.27D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.99D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 8.99D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.26D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.713 -21.176 211.665 14.265 -10.780 149.246 623.422 -85.742 464.745 73.648 -52.795 294.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6398.600S 2018-02-10T17:58:15.000+01:00 -18.80374 -18.79545 -18.79321 -18.77168 -18.76889 -18.76347 -10.00533 -10.00181 -9.98706 -9.98592 -9.98252 -9.96716 -9.95109 -9.95081 -9.93676 -9.93147 -9.92620 -9.92237 -9.91770 -9.91721 -9.91694 -9.91683 -9.91100 -9.90402 -0.98536 -0.97785 -0.97244 -0.95845 -0.95245 -0.94244 -0.78827 -0.78384 -0.72266 -0.70720 -0.69081 -0.68646 -0.67938 -0.65407 -0.64014 -0.62105 -0.58481 -0.57169 -0.55447 -0.54464 -0.52947 -0.50175 -0.49130 -0.48036 -0.46988 -0.46241 -0.44456 -0.43400 -0.43135 -0.42531 -0.41671 -0.41427 -0.41113 -0.40506 -0.40233 -0.39351 -0.38858 -0.38461 -0.38374 -0.37954 -0.37543 -0.36927 -0.36341 -0.34850 -0.34359 -0.33331 -0.32319 -0.32272 -0.31972 -0.31379 -0.31088 -0.30531 -0.30283 -0.28539 -0.26928 -0.24158 -0.23910 -0.23720 -0.23086 -0.22369 -0.21216 -0.20762 -0.19439 -0.10977 -0.09424 -0.04722 -0.03755 -0.01798 -0.00736 0.01618 0.04027 0.04754 0.08020 0.09170 0.09410 0.09750 0.10771 0.11289 0.11466 0.11756 0.12388 0.12940 0.13513 0.13821 0.14060 0.14315 0.14897 0.15554 0.15981 0.16401 0.16768 0.17660 0.17903 0.18455 0.18890 0.19380 0.19625 0.19858 0.20489 0.21047 0.21524 0.22711 0.22901 0.23219 0.23865 0.25011 0.25239 0.25625 0.26567 0.27012 0.27472 0.28401 0.28858 0.28967 0.29203 0.30124 0.30474 0.30912 0.31678 0.32282 0.32700 0.32955 0.33995 0.34216 0.34590 0.35210 0.35649 0.36094 0.36859 0.37364 0.37829 0.38526 0.38861 0.39154 0.40000 0.40360 0.41108 0.41344 0.41690 0.41947 0.42982 0.43571 0.43941 0.44583 0.45706 0.46712 0.47398 0.48303 0.48838 0.51395 0.51705 0.52168 0.52806 0.54456 0.55703 0.56607 0.57298 0.58353 0.58866 0.59868 0.60470 0.61464 0.64327 0.65204 0.67369 0.68310 0.69735 0.71516 0.72328 0.73320 0.75459 0.76297 0.76969 0.77850 0.78631 0.81057 0.82795 0.83091 0.84510 0.86082 0.87350 0.87462 0.87894 0.88886 0.89863 0.90619 0.93608 0.94199 0.95736 0.96958 0.97415 0.98463 0.99869 1.00624 1.01824 1.03170 1.05377 1.05705 1.07162 1.07458 1.09122 1.10703 1.11001 1.11347 1.12760 1.14161 1.14946 1.15325 1.16762 1.17420 1.17986 1.20579 1.21062 1.22367 1.24339 1.25609 1.27404 1.30692 1.33727 1.36848 1.41218 1.49170 1.65124 1.69399 1.71793 1.73526 1.77814 1.81846 22.24917 22.34448 22.49561 22.50754 22.51810 22.53262 22.54225 22.54475 22.56875 22.58737 22.60679 22.64820 22.66228 22.67248 22.68826 22.70453 22.76584 22.77785 41.52114 41.52869 41.54362 41.54793 41.56496 41.57697 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 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.324998 -0.315615 -0.259662 -0.387730 -0.349524 -0.229367 0.080487 0.166165 0.243479 -0.667046 0.035407 0.155648 0.270414 -0.551995 0.138779 0.288916 -0.338530 -0.355043 -0.549122 -0.252841 -0.228818 -0.528488 -0.220529 -0.495053 0.311045 0.251304 0.283823 0.286860 0.273515 0.381221 0.259921 0.221706 0.286674 0.233504 0.233241 0.227706 0.256059 0.229621 0.233364 0.233327 0.239927 0.232248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.324998 -0.315615 -0.259662 -0.006509 -0.349524 -0.229367 0.080487 0.166165 0.243479 -0.104697 0.035407 0.155648 0.270414 -0.268172 0.138779 0.288916 -0.051670 -0.081527 0.219180 -0.019337 0.004423 0.184898 0.012835 0.210448 0.00000 3.45683197e-01 -1.39639878e+00 -1.84977892e-01 3.50712934e+02 -2.11762216e+01 2.11664990e+02 1.42654274e+01 -1.07804502e+01 1.49246322e+02 -9.7854 -3.7229 0.0004 0.0005 0.0006 8.6569 14.4478 33.7641 37.3763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1543 33.6349 37.3132 58.4932 64.9531 70.7285 87.1160 99.1593 124.1077 129.8223 143.7554 155.3547 162.3031 168.2515 169.3445 189.5580 218.5347 233.6853 250.6596 277.8486 307.0550 317.8980 332.3247 359.2894 388.5849 392.9370 402.9414 415.9588 425.9884 451.4719 475.8694 481.6629 525.4253 536.5299 551.8248 608.8433 613.1042 618.4389 636.9688 679.4691 689.2109 695.0244 717.5314 756.6917 774.6595 815.2253 844.9501 854.0413 860.1265 862.8983 910.2872 941.2199 947.5309 954.2856 978.7414 984.4447 987.9076 995.4851 1009.7475 1022.6558 1042.7944 1046.5982 1088.6702 1105.2414 1111.7992 1119.4475 1126.3556 1148.6818 1150.7673 1160.5146 1164.2935 1174.3776 1182.9667 1194.1744 1233.3859 1257.0808 1269.6469 1324.4018 1332.3875 1349.5139 1360.6774 1387.8785 1388.1607 1418.4143 1428.7669 1435.1940 1440.8896 1451.5576 1454.8279 1455.7813 1457.6985 1459.8384 1470.6639 1480.3742 1481.3034 1481.4654 1512.0329 1561.4116 1564.7540 1592.2432 1609.8799 1634.8397 2637.1158 2973.4930 2995.3848 3001.2607 3049.1341 3073.8503 3112.7140 3112.8390 3119.0196 3125.9233 3127.0212 3129.3082 3132.9535 3141.5284 3153.1794 3162.4234 3170.6775 3195.2454 5.6656 5.3807 5.0851 4.1362 3.9998 3.2631 3.7665 5.3571 4.7632 3.8508 3.6147 1.5064 1.2333 2.5340 1.2776 2.3545 3.8442 6.8465 4.5788 4.8000 7.0070 6.5704 5.7326 5.2032 4.8338 4.9175 2.9390 7.9272 4.9135 4.1994 3.9383 6.1656 6.5360 7.0253 4.8383 5.7245 6.2345 4.0344 5.2208 5.3951 5.4533 1.9533 4.1891 3.2520 2.7966 5.2502 5.5673 1.7559 1.2477 6.9049 8.5340 2.3771 2.8856 2.3772 1.6211 1.8101 2.7352 1.8075 1.3565 2.6196 4.9504 2.9845 1.5970 1.2579 1.2483 2.4581 1.2882 1.3892 1.3631 1.8341 1.6048 1.0667 1.7028 1.1492 3.0180 2.3538 1.7800 1.3310 4.5950 4.6944 5.9076 4.2574 4.9318 1.3650 1.3569 2.2272 1.2898 1.1558 1.1668 1.1115 1.1434 1.6898 1.0596 1.0613 1.7740 1.1779 5.4873 5.1017 3.1310 6.4089 6.0104 4.5265 1.0736 1.0303 1.0279 1.0286 1.0592 1.1042 1.1045 1.1065 1.1032 1.1058 1.1051 1.0855 1.1022 1.0888 1.0930 1.0959 1.1011 1.0925 0.0007 0.0036 0.0042 0.0083 0.0099 0.0096 0.0168 0.0310 0.0432 0.0382 0.0440 0.0214 0.0191 0.0423 0.0216 0.0498 0.1082 0.2203 0.1695 0.2183 0.3892 0.3912 0.3730 0.3957 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