Gaussian 09 GINC-KIMIK2077 CBGUSER 000224850 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26997.inp" -scrdir="/scratch/" chk=000224850.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 000224850 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 16 16 12 12 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 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 3 29 4 15 4 5 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 16 30 17 31 16 32 17 33 18 19 34 35 20 36 21 37 22 38 22 39 40 1.4405 0.9892 1.4559 1.3805 1.5525 1.5234 1.5222 1.101 1.105 1.4003 1.4027 1.4053 1.3992 1.3981 1.0938 1.3958 1.0917 1.3968 1.0895 1.3993 1.0918 1.398 1.0888 1.3996 1.0885 1.3995 1.0886 1.397 1.0885 1.3986 1.4102 1.0885 1.0884 1.4007 1.084 1.3909 1.0867 1.3955 1.0902 1.4037 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 23 3 3 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 2 2 18 11 11 13 12 12 14 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 15 4 5 6 5 6 6 3 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 109.2264 118.1247 107.1912 106.1303 107.9816 107.3661 115.682 111.982 103.986 108.9665 109.3412 113.0308 110.3273 110.9159 120.2616 119.6906 120.043 117.8304 122.6931 119.4598 119.8925 119.4724 120.6336 120.3009 119.5095 120.1887 119.828 120.173 119.9941 120.1285 120.5652 119.2941 120.1213 119.7956 120.083 120.0399 119.9225 120.0375 120.1541 119.8697 119.9758 120.2494 119.6946 120.0553 125.4139 112.4091 122.1725 119.9602 120.0584 119.9813 119.8123 120.0384 120.1487 118.0759 121.9293 119.9949 118.3326 119.7334 121.934 120.8397 119.2308 119.9295 120.5811 119.6922 119.7268 119.9981 120.1849 119.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 15 15 15 4 4 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 19 19 2 2 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 39 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 4 4 4 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 5 6 3 23 24 18 19 2 23 24 2 23 24 2 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 59.3811 173.8824 -65.8836 168.4512 -70.7568 50.6224 3.6746 -177.0933 -57.7597 -175.7833 59.3854 -171.4291 70.5473 -54.284 62.7276 -55.296 179.8727 -11.8366 168.9579 102.5451 -76.6604 -129.4367 51.3577 -65.2812 113.2247 174.6606 -6.8335 51.2062 -130.2878 -179.0415 1.4141 0.1612 -179.3832 178.8789 -1.9264 -0.3284 178.8663 179.5034 -0.1423 0.9474 -178.6983 -179.5547 -0.838 -1.0722 177.6445 0.1367 -179.8212 179.6757 -0.2821 -0.1857 179.917 179.4575 -0.4398 0.1983 179.9638 -178.9979 0.7676 0.4398 -179.855 -178.2932 1.412 -0.2669 179.8966 179.6908 -0.1457 -0.4543 179.8204 179.4429 -0.2824 0.0987 179.9353 -179.6665 0.1701 0.3285 -179.9465 -179.3756 0.3494 179.3534 -0.7031 0.1921 -179.8644 -179.3881 0.5888 -0.1274 179.8494 -0.1366 179.8961 179.9187 -0.0485 0.0049 -179.9503 -179.9714 0.0734 0.0209 179.994 179.9879 -0.039 0.0467 -179.9265 -179.9981 0.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12422 LenP2D= 39570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00458 0.00793 0.00901 0.01161 0.01458 0.01500 0.01713 0.02016 0.02025 0.02033 0.02071 0.02079 0.02086 0.02089 0.02091 0.02097 0.02098 0.02104 0.02104 0.02105 0.02108 0.02110 0.02113 0.02114 0.02115 0.02116 0.02118 0.02120 0.02123 0.02126 0.02151 0.02162 0.05139 0.05828 0.06150 0.08311 0.08945 0.11025 0.13198 0.15572 0.15825 0.15979 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16033 0.16065 0.16346 0.17643 0.19137 0.21940 0.21984 0.22000 0.22002 0.22021 0.22097 0.22507 0.23197 0.23639 0.23729 0.24194 0.25516 0.26319 0.27295 0.29437 0.32044 0.33170 0.33359 0.33831 0.34547 0.34635 0.34786 0.34811 0.34846 0.34947 0.34972 0.34978 0.34988 0.34993 0.35018 0.35131 0.35193 0.35407 0.35696 0.36707 0.38287 0.41244 0.41557 0.41681 0.41709 0.42056 0.42346 0.44548 0.45382 0.45440 0.45564 0.45706 0.45828 0.45851 0.45932 0.46098 0.46178 0.46585 0.48306 0.49839 0.49980 RFO step: Lambda=-1.39453299D-07. 1 2 3 0.00189508 0.00000123 0.00000000 0.00000057 0.00000014 0.00000014 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 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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.79800 1.87752 2.78285 2.66118 2.92397 2.91034 2.91251 2.09291 2.09133 2.67626 2.67835 2.68277 2.67478 2.67053 2.06622 2.66426 2.06937 2.66914 2.07160 2.67351 2.06809 2.67203 2.07115 2.67555 2.07094 2.67254 2.07084 2.66851 2.07092 2.67660 2.67685 2.07100 2.07090 2.67382 2.06711 2.66235 2.06818 2.66793 2.07081 2.67785 2.07049 2.06900 1.85598 2.06049 1.87281 1.86178 1.90924 1.86866 1.99226 1.95294 1.86280 1.93083 1.91744 1.95260 1.89158 1.90777 2.09994 2.09880 2.08297 2.05133 2.15794 2.07383 2.09773 2.07185 2.11336 2.10720 2.07168 2.10428 2.10118 2.09072 2.09101 2.10373 2.10364 2.07552 2.10048 2.08906 2.09364 2.09665 2.09198 2.09455 2.09708 2.09054 2.09554 2.09942 2.08870 2.09504 2.16511 2.01377 2.10430 2.08687 2.09878 2.09751 2.08552 2.09922 2.09843 2.07870 2.11698 2.08750 2.08701 2.07479 2.12137 2.10950 2.07899 2.09469 2.10388 2.08352 2.09579 2.08297 2.10015 2.10006 0.96325 2.96109 -1.20667 3.07481 -1.08031 1.02754 0.00504 -3.14097 -1.00652 -3.12080 1.05776 -2.99975 1.16916 -0.93547 1.11204 -1.00223 -3.10686 -0.36154 2.83874 1.63911 -1.44380 -2.44890 0.75138 -0.84707 2.30847 -2.94537 0.21017 1.21217 -1.91547 -3.08842 0.07615 -0.00498 -3.12359 3.08095 -0.08570 -0.00253 3.11401 -3.12569 0.02330 0.00266 -3.13154 3.12475 -0.04349 -0.00273 3.11221 0.01066 -3.13016 3.12872 -0.01209 0.00029 3.14146 3.13434 -0.00767 0.00441 3.13710 -3.11212 0.02057 -0.00014 3.13481 -3.11550 0.01945 -0.00874 3.14016 3.13208 -0.00221 -0.00317 -3.14130 3.13884 0.00072 0.00122 3.13551 -3.13145 0.00285 0.00310 3.14123 -3.13182 0.00631 3.13940 -0.00435 0.00243 -3.14132 -3.13954 -0.00199 -0.00219 3.13536 -0.00102 3.14002 -3.14049 0.00054 0.00050 3.14156 -3.13693 0.00412 -0.00063 3.14145 3.14152 0.00042 0.00089 -3.14119 -3.14015 0.00095 -0.00010 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 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0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00007 -0.00010 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00006 -0.00006 0.00000 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00032 0.00041 0.00036 0.00105 0.00113 0.00114 -0.00033 -0.00031 -0.00097 -0.00094 -0.00097 -0.00116 -0.00114 -0.00117 -0.00085 -0.00083 -0.00086 0.00101 0.00039 0.00125 0.00063 0.00092 0.00030 0.00087 0.00123 0.00069 0.00105 0.00097 0.00133 -0.00026 -0.00062 0.00035 -0.00002 0.00041 0.00013 -0.00021 -0.00049 0.00013 0.00014 -0.00021 -0.00020 -0.00010 -0.00019 0.00026 0.00017 -0.00024 -0.00016 0.00014 0.00022 0.00004 0.00005 0.00003 0.00004 -0.00006 -0.00001 0.00023 0.00028 -0.00014 -0.00011 -0.00004 -0.00002 -0.00003 0.00007 -0.00011 -0.00001 0.00009 0.00014 0.00008 0.00012 0.00018 0.00008 0.00012 0.00003 -0.00004 -0.00009 -0.00006 -0.00011 0.00007 0.00013 0.00005 0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00001 0.00001 -0.00005 -0.00005 0.00006 -0.00005 0.00006 -0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00010 0.00006 -0.00040 -0.00003 -0.00005 -0.00016 0.00009 -0.00004 -0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00009 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00007 -0.00008 0.00005 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00003 0.00009 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00009 0.00008 0.00000 0.00001 0.00008 0.00000 0.00001 0.00013 -0.00018 0.00021 0.00014 0.00023 -0.00009 -0.00035 -0.00010 -0.00022 -0.00010 0.00021 0.00015 -0.00016 0.00012 0.00013 -0.00015 0.00004 0.00027 -0.00027 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00018 -0.00016 0.00001 0.00003 -0.00005 0.00000 -0.00018 0.00018 0.00003 -0.00005 0.00002 0.00001 -0.00006 0.00005 -0.00001 -0.00006 0.00007 0.00002 -0.00006 0.00004 0.00005 0.00012 -0.00017 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00012 -0.00004 -0.00008 0.00011 -0.00017 0.00006 -0.00003 -0.00011 0.00013 0.00002 0.00000 -0.00002 -0.00005 0.00010 -0.00005 0.00087 0.00093 0.00103 0.00129 0.00128 0.00149 -0.00078 -0.00069 -0.00059 -0.00041 -0.00055 -0.00081 -0.00063 -0.00076 -0.00038 -0.00020 -0.00033 0.00128 0.00085 0.00154 0.00111 0.00096 0.00054 0.00117 0.00115 0.00098 0.00096 0.00143 0.00141 -0.00013 -0.00051 0.00028 -0.00010 0.00026 -0.00014 -0.00017 -0.00057 -0.00027 -0.00046 -0.00025 -0.00044 0.00023 0.00040 0.00020 0.00037 -0.00017 -0.00016 0.00022 0.00023 0.00008 0.00008 0.00028 0.00028 -0.00006 -0.00002 0.00034 0.00037 0.00001 0.00002 -0.00015 -0.00014 -0.00006 0.00006 -0.00007 0.00005 0.00014 0.00013 0.00013 0.00013 0.00017 0.00005 0.00014 0.00002 -0.00019 -0.00018 -0.00020 -0.00019 0.00018 0.00036 0.00009 0.00027 -0.00020 -0.00017 -0.00012 -0.00009 0.00000 -0.00001 -0.00018 -0.00019 0.00005 -0.00004 0.00002 -0.00007 -0.00006 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00013 0.00010 2.79760 1.87749 2.78280 2.66101 2.92406 2.91029 2.91246 2.09289 2.09133 2.67627 2.67833 2.68273 2.67486 2.67053 2.06622 2.66431 2.06939 2.66913 2.07167 2.67342 2.06813 2.67207 2.07117 2.67554 2.07096 2.67259 2.07086 2.66854 2.07095 2.67669 2.67684 2.07101 2.07091 2.67380 2.06717 2.66225 2.06826 2.66793 2.07082 2.67793 2.07050 2.06901 1.85611 2.06031 1.87302 1.86192 1.90947 1.86857 1.99191 1.95284 1.86258 1.93073 1.91765 1.95275 1.89141 1.90788 2.10007 2.09865 2.08301 2.05160 2.15767 2.07383 2.09769 2.07186 2.11341 2.10719 2.07186 2.10412 2.10119 2.09076 2.09096 2.10373 2.10346 2.07570 2.10051 2.08901 2.09366 2.09667 2.09191 2.09460 2.09707 2.09047 2.09561 2.09944 2.08864 2.09508 2.16516 2.01388 2.10413 2.08685 2.09879 2.09753 2.08550 2.09924 2.09843 2.07882 2.11694 2.08742 2.08712 2.07462 2.12144 2.10948 2.07888 2.09483 2.10390 2.08352 2.09577 2.08292 2.10025 2.10001 0.96413 2.96203 -1.20564 3.07610 -1.07903 1.02903 0.00426 3.14153 -1.00711 -3.12121 1.05722 -3.00056 1.16853 -0.93623 1.11166 -1.00243 -3.10719 -0.36026 2.83959 1.64065 -1.44268 -2.44793 0.75192 -0.84590 2.30962 -2.94440 0.21112 1.21361 -1.91406 -3.08855 0.07564 -0.00470 -3.12369 3.08121 -0.08584 -0.00270 3.11344 -3.12595 0.02284 0.00241 -3.13199 3.12498 -0.04310 -0.00252 3.11259 0.01049 -3.13031 3.12894 -0.01186 0.00036 3.14154 3.13462 -0.00739 0.00435 3.13708 -3.11178 0.02094 -0.00012 3.13484 -3.11565 0.01931 -0.00880 3.14022 3.13200 -0.00217 -0.00303 -3.14117 3.13898 0.00084 0.00139 3.13556 -3.13131 0.00287 0.00291 3.14105 -3.13202 0.00612 3.13958 -0.00399 0.00252 -3.14105 -3.13974 -0.00216 -0.00231 3.13527 -0.00101 3.14001 -3.14066 0.00036 0.00056 3.14151 -3.13691 0.00405 -0.00070 3.14142 3.14147 0.00040 0.00093 -3.14119 -3.14002 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.006230 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250496e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 3 29 4 15 4 5 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 16 30 17 31 16 32 17 33 18 19 34 35 20 36 21 37 22 38 22 39 40 1.4806 0.9935 1.4726 1.4082 1.5473 1.5401 1.5412 1.1075 1.1067 1.4162 1.4173 1.4197 1.4154 1.4132 1.0934 1.4099 1.0951 1.4125 1.0962 1.4148 1.0944 1.414 1.096 1.4158 1.0959 1.4142 1.0958 1.4121 1.0959 1.4164 1.4165 1.0959 1.0959 1.4149 1.0939 1.4089 1.0944 1.4118 1.0958 1.4171 1.0957 1.0949 -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 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 3 4 1 1 1 4 4 5 2 2 2 3 3 23 3 3 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 2 2 18 11 11 13 12 12 14 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 15 4 5 6 5 6 6 3 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 106.3401 118.0572 107.3042 106.6722 109.3912 107.0661 114.1484 111.8952 106.7305 110.6286 109.8612 111.8755 108.3794 109.3069 120.3179 120.2522 119.3455 117.5327 123.6409 118.8218 120.1914 118.7085 121.0868 120.7339 118.6983 120.5664 120.3889 119.7895 119.8061 120.5347 120.5296 118.9184 120.3486 119.6946 119.9568 120.1294 119.8614 120.0092 120.1538 119.7789 120.0653 120.2881 119.6738 120.0371 124.0518 115.3802 120.5675 119.5691 120.2512 120.1784 119.4917 120.2766 120.2314 119.1009 121.2941 119.6048 119.577 118.8769 121.5458 120.8655 119.1174 120.0171 120.5433 119.3768 120.0799 119.3457 120.3298 120.3245 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 29 29 29 15 15 15 4 4 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 19 19 2 2 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 4 4 4 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 5 6 3 23 24 18 19 2 23 24 2 23 24 2 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 55.1904 169.6581 -69.1371 176.1737 -61.8971 58.8737 0.2886 180.0359 -57.6696 -178.8085 60.6053 -171.8731 66.9879 -53.5982 63.7153 -57.4236 -178.0098 -20.7146 162.6477 93.9143 -82.7235 -140.3114 43.0509 -48.5336 132.2655 -168.7575 12.0416 69.4524 -109.7485 -176.9533 4.3631 -0.2852 -178.9688 176.5254 -4.9101 -0.1449 178.4195 -179.0886 1.3352 0.1521 -179.4241 179.035 -2.492 -0.1563 178.3168 0.6109 -179.3447 179.2626 -0.693 0.0164 179.9922 179.5847 -0.4395 0.2529 179.7428 -178.3113 1.1786 -0.0077 179.6116 -178.5051 1.1142 -0.5008 179.9177 179.4547 -0.1268 -0.1817 -179.9833 179.8425 0.041 0.0698 179.6516 -179.4187 0.1631 0.1776 179.9792 -179.4403 0.3613 179.8744 -0.2493 0.1395 -179.9841 -179.8823 -0.1141 -0.1254 179.6428 -0.0582 179.9097 -179.9366 0.0312 0.0289 179.9979 -179.7329 0.236 -0.0363 179.9918 179.9961 0.0242 0.0512 -179.9769 -179.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.691588 0.000000 1.440520 2.371134 0.000000 2.409805 1.455901 1.552452 0.000000 2.369669 3.706385 1.523434 2.478464 0.000000 2.397099 2.945472 1.522208 2.602979 2.524685 0.000000 2.648558 4.557503 2.536086 3.418499 1.400283 3.668518 0.000000 2.979554 4.265820 2.507854 3.884954 2.982388 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9.442774 8.861956 9.696183 6.249920 7.369181 7.755883 4.352910 5.286073 4.337372 6.077669 9.259052 2.516453 7.307631 2.512444 9.078688 0.000000 4.793161 2.782809 4.122986 2.587671 4.682979 5.042217 5.266100 6.410672 5.132261 4.945555 6.157229 7.455067 6.037562 6.242096 2.193690 6.502894 7.388247 1.093867 3.458071 2.174343 3.926027 3.443622 2.389064 2.337694 5.353259 6.786346 5.137674 4.096490 4.678331 6.837076 8.480679 6.643912 6.506632 7.381579 8.374165 0.000000 4.671533 2.567932 4.781930 4.037859 6.240654 4.917535 6.960665 5.857011 7.094427 4.698704 8.315967 6.501690 8.426096 5.481903 2.168343 8.972384 6.340748 3.442015 1.094435 3.919178 2.189984 3.454629 4.526289 4.511484 6.622152 6.331344 6.889861 4.286878 3.785700 8.985615 7.374529 9.164919 5.707564 10.043359 7.119371 4.351448 0.000000 7.000803 4.656993 6.504199 4.961538 7.166319 7.295004 7.671556 8.670603 7.588979 6.975543 8.516887 9.607419 8.436117 8.112066 3.430974 8.871318 9.364605 2.170668 3.920784 1.095825 3.437497 2.177599 4.757456 4.707366 7.643215 9.104238 7.514561 6.004966 6.679934 9.094484 10.654051 8.959011 8.143812 9.675357 10.260495 2.488547 5.014939 0.000000 6.942921 4.554551 6.964855 5.870959 8.291264 7.235976 8.941595 8.297798 9.054279 6.828467 10.207422 8.916848 10.302474 7.569091 3.432271 10.832784 8.590373 3.927891 2.167898 3.436927 1.095658 2.182860 6.135565 6.104384 8.601020 8.798322 8.828142 6.159743 6.113708 10.822260 9.825866 10.980072 7.545376 11.851157 9.292639 5.021684 2.519014 4.346779 0.000000 7.870036 5.328207 7.638664 6.222099 8.663843 8.186480 9.233890 9.458527 9.258127 7.749132 10.294865 10.233199 10.311038 8.678666 3.923065 10.795338 9.885436 3.450058 3.445643 2.180155 2.184828 1.094868 6.228437 6.184107 9.021094 9.949488 9.085051 6.847681 7.257003 10.872320 11.239537 10.898652 8.599286 11.700674 10.669900 4.345153 4.362440 2.512892 2.519006 0.000000 0.3738733 0.1831275 0.1398092 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= 247 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12386 LenP2D= 39305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.792514084130 -921.899314055289 -0.106799971159 -922.086799133641 -0.187485078352 -922.103183471498 -0.016384337857 -922.124436752207 -0.021253280709 -922.126124423315 -0.001687671108 -922.126163129880 -0.000038706564 -922.126179835427 -0.000016705547 -922.126116015328 0.000063820098 -922.126125032041 -0.000009016712 -922.126123174933 0.000001857107 -922.126125406550 -0.000002231616 -922.126125457329 -0.000000050779 -922.126125457544 -0.000000000215 -922.126125457614 -0.000000000070 -922.126125457620 -0.000000000005 -922.126125458 16 9.183514907939e+02 -5.491484688078e+03 1.978665927519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 3.63710772e-01 2.21456435e-01 4.26023803e-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 8 8 6 6 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 -0.003090071 -0.001691289 -0.025712653 -0.007841926 -0.002847780 -0.002496971 0.001489039 0.010634659 0.006307308 -0.004281764 -0.007691990 0.001473561 0.005799677 -0.005942630 -0.000998940 0.002889557 0.008720341 0.001817435 0.002197115 0.000035546 -0.012230619 -0.006871600 0.001897537 -0.004413984 0.003893290 -0.001272311 0.004475455 0.009491436 0.003318266 0.004865499 -0.004723454 0.003984350 -0.006163878 -0.008247821 -0.003549032 -0.002460474 -0.001979268 0.001797307 0.009701749 0.006933086 -0.003885820 0.004718557 0.003024843 -0.012690766 -0.004714605 -0.008698812 0.006720644 0.002715915 -0.000037383 -0.009955938 0.005174468 -0.002879854 0.002875297 0.001645627 0.001329097 0.002646044 0.000524111 0.002924670 0.009962973 0.002844046 0.009150017 -0.006606532 -0.005005763 0.010175518 0.002793261 -0.001816132 -0.002439215 0.003180110 0.004283736 -0.004242117 0.000538493 0.000836700 0.000651733 -0.000952373 0.001415719 -0.001600873 0.001585679 -0.000986397 0.002147620 -0.002698958 0.003224214 -0.000107099 0.000199026 0.000541859 0.002145596 -0.000387006 0.001814590 -0.002736241 0.002110266 -0.003441338 -0.004255600 -0.002581258 -0.000350346 -0.001325032 0.000774894 0.004764960 0.003772787 -0.002061250 0.002729673 -0.004105263 0.002924827 0.001310106 -0.000359981 -0.004655159 0.002432409 -0.004552909 0.003562317 0.003070682 -0.002531451 -0.003985033 -0.000730986 0.001050118 0.003507479 0.001076524 0.002635476 -0.002323094 -0.001615485 0.005207061 0.002008903 -0.000626331 0.025712653 0.005091002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.135662885168 -922.135748959496 -0.000086074328 -922.135749569709 -0.000000610214 -922.135799491177 -0.000049921468 -922.135804619968 -0.000005128792 -922.135803051266 0.000001568702 -922.135805230688 -0.000002179421 -922.135805246147 -0.000000015460 -922.135805246692 -0.000000000545 -922.135805246807 -0.000000000115 -922.135805246806 0.000000000001 -922.135805247 11 9.173500275215e+02 -5.448004103629e+03 1.957510297360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799822 -18.759990 -9.976956 -9.970011 -9.961696 -9.916559 -9.914728 -9.912642 -9.911511 -9.911088 -9.907304 -9.906535 -9.906076 -9.906042 -9.905776 -9.905589 -9.905484 -9.905129 -9.904979 -9.904514 -9.900943 -9.900539 -0.977278 -0.930803 -0.783724 -0.776907 -0.772431 -0.724344 -0.686336 -0.680283 -0.675117 -0.672541 -0.671193 -0.645443 -0.591524 -0.555234 -0.551363 -0.544245 -0.540137 -0.532524 -0.509676 -0.491366 -0.472642 -0.458451 -0.448360 -0.439880 -0.426619 -0.418374 -0.408641 -0.405858 -0.396390 -0.392707 -0.384928 -0.379667 -0.375394 -0.372369 -0.370657 -0.366173 -0.339798 -0.329179 -0.324426 -0.321763 -0.318979 -0.311981 -0.308352 -0.301616 -0.297844 -0.289778 -0.282548 -0.275779 -0.240554 -0.231133 -0.225734 -0.224875 -0.219880 -0.213344 -0.199412 -0.043531 -0.042549 -0.041700 -0.038810 -0.031851 -0.029609 0.040679 0.071951 0.083433 0.088701 0.093960 0.095746 0.099106 0.104275 0.109534 0.123828 0.129013 0.130630 0.132570 0.136003 0.139373 0.140872 0.144282 0.151355 0.154740 0.159553 0.166365 0.167713 0.183389 0.192635 0.195702 0.199921 0.207996 0.215333 0.222762 0.229311 0.241248 0.246676 0.248916 0.256461 0.263696 0.271173 0.271604 0.274490 0.278674 0.282840 0.284378 0.285843 0.301313 0.316468 0.322649 0.326097 0.329939 0.336803 0.343315 0.346596 0.352701 0.354858 0.357954 0.363037 0.365214 0.367392 0.368997 0.371027 0.378778 0.387312 0.391630 0.394392 0.398397 0.401049 0.406389 0.408406 0.415603 0.419420 0.424834 0.427469 0.432172 0.435476 0.437900 0.446475 0.455259 0.460959 0.471235 0.474046 0.479083 0.486948 0.493218 0.501544 0.508293 0.526731 0.547877 0.561387 0.575672 0.587155 0.598257 0.604045 0.609595 0.617162 0.623963 0.628851 0.631316 0.640706 0.650956 0.657350 0.665325 0.665714 0.679729 0.708086 0.712336 0.730932 0.758525 0.770146 0.803330 0.847232 0.855562 0.866644 0.879734 0.904219 0.908651 0.918475 0.918975 0.927590 0.933262 0.946652 0.955144 0.965128 0.975984 0.987256 0.999424 1.011896 1.027157 1.044211 1.057611 1.068724 1.088807 1.106412 1.117742 1.133599 1.150417 1.166942 1.170712 1.182319 1.200103 1.228279 1.253046 1.282946 1.299623 1.313119 1.325563 1.353075 1.398165 1.442481 1.485284 1.512888 1.533066 1.791978 1.833171 22.271333 22.311867 22.394086 22.525284 22.534014 22.550294 22.559998 22.561186 22.571974 22.590645 22.627852 22.651261 22.665666 22.676145 22.683309 22.696952 22.724894 22.767434 22.779789 22.788992 41.563307 41.569544 29.115961 29.117409 15.958164 15.957167 15.956733 15.953914 15.954114 15.956009 15.956235 15.954981 15.954724 15.955623 15.956021 15.955340 15.954977 15.955610 15.954432 15.955921 15.956227 15.955769 15.954303 15.954441 2.487199 2.511083 1.543751 1.535892 1.493962 1.634732 1.642386 1.641791 1.609725 1.622963 1.636870 1.710395 1.640465 1.455288 1.443270 1.533162 1.491751 1.566096 1.514831 1.272245 1.108422 1.121823 1.501244 1.354652 1.258967 1.376061 1.349225 1.400433 1.345661 1.375822 1.484045 1.240179 1.388045 1.245438 1.209330 1.340012 1.132181 1.480300 1.080873 1.299859 1.346342 1.432657 1.528093 1.417397 1.397078 1.863997 1.575112 1.895765 1.606577 1.133580 1.157222 1.149564 1.500568 1.583466 1.663094 1.410963 1.435019 1.449574 1.382941 1.455258 1.568831 1.966184 1.645116 1.376037 1.512336 1.575594 1.552648 1.689090 1.427275 1.356004 1.647879 1.244712 1.184638 1.137781 1.239508 1.181900 1.196162 1.281558 1.259482 1.383489 1.340664 1.578058 1.843359 1.466222 1.652360 1.508917 1.567909 1.284089 1.090921 1.255954 1.037566 1.272448 1.274183 1.323317 1.429749 1.241447 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85941 0.94285 0.93595 1.15046 1.28646 0.99887 0.37996 0.47616 0.30508 1.13230 0.85939 0.93832 0.91845 0.97963 1.18724 1.26958 0.19397 0.38905 0.43243 1.17444 0.81362 0.73181 0.64431 0.89738 0.89123 0.73084 0.06419 0.05403 0.00478 1.17442 0.81398 0.74304 0.66769 0.77515 0.87852 0.93304 0.05598 0.15862 0.23491 1.17439 0.81384 0.75099 0.43670 0.83561 0.82618 0.92301 -0.01138 0.07500 -0.19559 1.17439 0.81385 0.75155 0.42922 0.87693 0.86721 0.84094 -0.11696 -0.07000 0.04581 1.17439 0.81401 0.75208 0.56072 0.84019 0.81820 0.95429 0.11609 0.13172 0.23852 1.17439 0.81400 0.75284 0.55285 0.87122 0.88854 0.85231 0.19229 0.04992 0.21028 1.17438 0.81399 0.75124 0.55414 0.84925 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2.67733850e-01 5.11833285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9409 0.6805 1.3010 1.7438 -120.0146 -118.4682 -126.0920 -1.1333 -2.3414 0.5061 1.5103 3.0568 -4.5671 -1.1333 -2.3414 0.5061 51.7897 -25.4004 0.4496 -12.4029 26.3626 -20.3353 -4.0045 -13.1681 11.0531 7.0802 -6115.9731 -2884.2688 -1191.6291 -170.3229 464.5242 -30.3890 226.3852 631.9399 329.6226 -1381.3807 -1292.1859 -660.1830 164.0248 213.1341 -130.3496 0 -922.1358052 9.186E-9 2.761E-5 1.1228822,2.272632,-3.3955141,-0.8425923,-1.7407522,0.3762403 C01 [X(C20H18O2)] 0.3701749 0.2677339 0.5118333 @ 0.000024969 0.000019152 0.000096182 0.000002530 -0.000027895 0.000002204 -0.000009205 -0.000040484 -0.000146385 0.000038321 0.000033502 0.000048874 0.000015975 0.000031383 -0.000016730 -0.000050697 0.000011091 -0.000029977 -0.000037276 -0.000027550 -0.000016650 0.000038243 0.000025264 -0.000008314 0.000021351 0.000021073 -0.000011829 0.000033118 -0.000036370 0.000036395 0.000005088 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-0.000003315 -0.000014790 0.000009871 0.000009214 0.000001003 0.000000644 0.000004300 0.000005664 -0.000000659 -0.000000117 272.21279999999985 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000224850 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17889.inp" -scrdir="/scratch/" chk=000224850-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 000224850 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 16 16 12 12 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 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 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 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 (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| 0.000349 0.000087 0.090452 0.026315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.0080257627 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769621 0.000000 1.480635 2.423759 0.000000 2.439117 1.472619 1.547298 0.000000 2.423336 3.760223 1.540083 2.482876 0.000000 2.466375 2.996531 1.541233 2.592437 2.552951 0.000000 2.728321 4.565326 2.565061 3.356859 1.416216 3.773291 0.000000 2.904826 4.216641 2.532528 3.882839 3.169675 1.419664 4.140749 0.000000 3.741986 4.594190 2.565167 3.250023 1.417324 2.997957 2.445787 3.587069 0.000000 3.672634 3.107671 2.606893 2.979873 3.602315 1.415430 4.946161 2.440560 3.674511 0.000000 4.131883 5.865974 3.864946 4.551570 2.452691 4.932782 1.413184 5.191963 2.821528 6.029909 0.000000 4.253075 5.211536 3.845239 5.045731 4.461513 2.459460 5.484398 1.409867 4.599894 2.822681 6.431447 0.000000 4.862146 5.886337 3.865888 4.471051 2.455445 4.371372 2.825936 4.767535 1.412450 5.041662 2.443982 5.702170 0.000000 4.813109 4.364851 3.896960 4.391111 4.781257 2.457592 6.118619 2.818729 4.670300 1.414758 7.128381 2.442784 5.935340 0.000000 4.057826 1.408234 3.751451 2.470336 4.935370 4.333535 5.648849 5.592553 5.672005 4.179575 6.867808 6.506027 6.883284 5.341868 0.000000 5.022675 6.431686 4.378652 5.011797 2.839842 5.180718 2.452682 5.462005 2.449889 6.075702 1.413977 6.533387 1.414250 7.057267 7.412676 0.000000 5.052924 5.278194 4.385737 5.256221 5.136178 2.846079 6.349389 2.448731 5.067913 2.451689 7.306718 1.415841 6.230756 1.412113 6.405054 7.262980 0.000000 4.906205 2.494600 4.412999 2.896734 5.266679 5.184905 5.892021 6.534767 5.837045 4.989133 6.925177 7.505458 6.873392 6.208082 1.416394 7.365344 7.370417 0.000000 4.863001 2.387409 4.798144 3.739869 6.133894 5.142135 6.834018 6.259401 6.922819 4.876547 8.119570 7.011196 8.191253 5.810981 1.416529 8.728291 6.820180 2.460367 0.000000 6.234387 3.760934 5.819107 4.310783 6.669110 6.532987 7.240241 7.878534 7.201055 6.216492 8.225848 8.786204 8.185680 7.334246 2.440810 8.658930 8.551788 1.414924 2.824970 0.000000 6.197352 3.689448 6.110835 4.910535 7.364701 6.495712 8.016540 7.649342 8.096266 6.123970 9.243181 8.367025 9.308328 7.000568 2.441623 9.832568 8.082224 2.832245 1.408852 2.441756 0.000000 6.793505 4.233620 6.549531 5.149462 7.603680 7.103391 8.202439 8.374182 8.226437 6.713187 9.299235 9.176455 9.315223 7.691729 2.828198 9.811012 8.876850 2.458629 2.453984 1.411810 1.417057 0.000000 3.423667 2.131763 2.213081 1.107522 2.803251 2.861503 3.870292 4.244616 3.069853 2.829212 4.860302 5.248340 4.247747 4.188723 2.789574 5.019105 5.230951 2.884427 4.103179 4.236829 5.136303 5.200183 0.000000 2.665308 2.121492 2.167655 1.106684 2.636191 3.523859 3.061384 4.686313 3.540596 4.066969 4.166116 5.951825 4.526262 5.480290 2.755986 4.789594 6.288327 2.837104 4.075944 4.188970 5.101735 5.157020 1.806057 0.000000 2.316900 4.437156 2.745331 3.481567 2.165369 4.059305 1.093395 4.367155 3.429846 5.309793 2.188207 5.758414 3.919135 6.505936 5.489490 3.449410 6.699951 5.842710 6.556245 7.145934 7.732717 7.999042 4.245496 3.057540 0.000000 2.631742 4.631883 2.688935 4.198970 3.051476 2.169716 3.673438 1.095065 3.696067 3.427594 4.683438 2.181089 4.707142 3.913723 6.039402 5.132945 3.444769 6.959588 6.737772 8.328727 8.141494 8.857071 4.732585 4.795267 3.774828 0.000000 4.136018 4.511690 2.765642 3.319737 2.180455 2.700051 3.439694 3.402501 1.096242 2.985582 3.917498 4.176387 2.176250 3.845148 5.553339 3.441316 4.368252 5.764884 6.740552 7.095458 7.899453 8.063046 2.886069 3.885578 4.333630 3.822145 0.000000 4.011115 2.676436 2.846022 2.614908 3.846403 2.185149 5.182181 3.439867 3.882129 1.094383 6.251536 3.916677 5.224882 2.167165 3.477413 6.274678 3.434378 4.125398 4.255860 5.289371 5.388414 5.837847 2.196548 3.695140 5.550618 4.340199 3.177477 0.000000 0.993542 2.291822 2.001785 2.532473 3.271382 2.682664 3.677966 3.210364 4.511257 3.645269 5.089084 4.406389 5.720717 4.735120 3.515639 5.963405 5.054799 4.567982 4.098026 5.812099 5.450226 6.190319 3.559926 2.872963 3.204274 3.129509 4.744585 3.903035 0.000000 4.745805 6.623017 4.738991 5.381264 3.443189 5.878002 2.175512 6.055046 3.917505 7.035987 1.096005 7.309634 3.438292 8.144360 7.569426 2.179050 8.269045 7.594956 8.787169 8.840382 9.872762 9.905331 5.783392 4.851418 2.520752 5.419978 5.013403 7.258994 5.683989 0.000000 4.911906 6.182431 4.706633 6.013391 5.182121 3.449601 6.041666 2.174233 5.329369 3.918563 6.895278 1.095893 6.287720 3.437314 7.499776 7.012516 2.181199 8.532432 7.954766 9.819828 9.321788 10.181834 6.277360 6.856290 6.270745 2.512419 5.003608 5.012544 5.103915 7.692934 0.000000 5.847219 6.653867 4.739165 5.258810 3.445817 5.024617 3.921756 5.397229 2.175624 5.479984 3.438824 6.137995 1.095840 6.212370 7.593291 2.180326 6.515543 7.509990 8.903489 8.773044 9.979893 9.931076 4.849333 5.394006 5.014900 5.455035 2.501685 5.632366 6.665877 4.346447 6.702029 0.000000 5.756170 4.874598 4.780527 5.015179 5.667182 3.446405 7.042397 3.914579 5.439328 2.176602 8.023342 3.438073 6.663378 1.095884 5.626941 7.866166 2.178135 6.411673 5.986437 7.398391 7.033044 7.684122 4.648324 6.115277 7.457897 5.009535 4.509396 2.486567 5.599882 9.063377 4.346180 6.826637 0.000000 6.083264 7.496621 5.474488 6.062787 3.935764 6.244222 3.446093 6.462724 3.443417 7.103812 2.182145 7.467777 2.181611 8.031783 8.431344 1.095927 8.198992 8.295949 9.767190 9.544644 10.835199 10.744455 6.017400 5.782713 4.358018 6.100442 4.346579 7.292209 7.033291 2.513386 7.878624 2.514169 8.813111 0.000000 6.110837 6.280428 5.481461 6.324147 6.192806 3.941955 7.394606 3.442649 6.036125 3.445408 8.300757 2.184054 7.123007 2.180211 7.341778 8.188669 1.095876 8.318586 7.652041 9.442774 8.861956 9.696183 6.249919 7.369180 7.755883 4.352911 5.286073 4.337372 6.077669 9.259051 2.516454 7.307631 2.512444 9.078688 0.000000 4.793161 2.782808 4.122986 2.587671 4.682979 5.042217 5.266100 6.410672 5.132261 4.945554 6.157229 7.455067 6.037562 6.242096 2.193690 6.502894 7.388247 1.093868 3.458071 2.174343 3.926027 3.443623 2.389064 2.337694 5.353259 6.786345 5.137674 4.096490 4.678330 6.837076 8.480678 6.643912 6.506631 7.381578 8.374165 0.000000 4.671532 2.567932 4.781929 4.037859 6.240654 4.917535 6.960664 5.857010 7.094427 4.698703 8.315967 6.501690 8.426096 5.481902 2.168343 8.972384 6.340747 3.442015 1.094435 3.919178 2.189984 3.454629 4.526289 4.511483 6.622152 6.331344 6.889860 4.286879 3.785700 8.985615 7.374528 9.164919 5.707563 10.043358 7.119371 4.351448 0.000000 7.000803 4.656992 6.504199 4.961538 7.166319 7.295003 7.671556 8.670604 7.588979 6.975542 8.516887 9.607419 8.436118 8.112065 3.430974 8.871318 9.364605 2.170668 3.920783 1.095826 3.437497 2.177599 4.757456 4.707366 7.643215 9.104237 7.514561 6.004966 6.679933 9.094485 10.654051 8.959011 8.143811 9.675357 10.260495 2.488548 5.014939 0.000000 6.942920 4.554550 6.964855 5.870959 8.291263 7.235976 8.941595 8.297797 9.054279 6.828466 10.207422 8.916848 10.302474 7.569090 3.432271 10.832784 8.590372 3.927890 2.167897 3.436926 1.095658 2.182859 6.135565 6.104383 8.601020 8.798321 8.828141 6.159744 6.113707 10.822259 9.825866 10.980071 7.545376 11.851156 9.292639 5.021684 2.519014 4.346779 0.000000 7.870035 5.328206 7.638664 6.222099 8.663843 8.186480 9.233890 9.458527 9.258127 7.749131 10.294865 10.233199 10.311038 8.678666 3.923065 10.795338 9.885436 3.450058 3.445642 2.180154 2.184828 1.094868 6.228437 6.184107 9.021094 9.949488 9.085051 6.847682 7.257003 10.872320 11.239537 10.898652 8.599286 11.700674 10.669900 4.345153 4.362440 2.512891 2.519006 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3738733 0.1831275 0.1398092 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= 14196 NPrTT= 72906 LenC2= 12386 LenP2D= 39305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.823825522602 -921.916999283976 -0.093173761374 -922.092587739597 -0.175588455621 -922.110816857746 -0.018229118149 -922.133906796584 -0.023089938838 -922.135985906604 -0.002079110021 -922.136027317428 -0.000041410824 -922.136043974409 -0.000016656981 -922.135841287467 0.000202686942 -922.135841570349 -0.000000282882 -922.135841777440 -0.000000207091 -922.135842073999 -0.000000296558 -922.135842089306 -0.000000015307 -922.135842089577 -0.000000000271 -922.135842089675 -0.000000000098 -922.135842089697 -0.000000000022 -922.135842090 16 9.173497349376e+02 -5.448003714610e+03 1.957510111820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588891. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.04D+02 8.05D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.08D+01 1.67D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.04D-01 5.41D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.96D-05 6.78D-04. 87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.55D-08 2.13D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.68D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.32D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.859 13.193 224.661 -5.364 1.672 166.180 418.142 25.939 406.667 -21.577 1.875 349.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065.500S Fri Dec 1 20:05:32 2017 -18.79981 -18.75998 -9.97695 -9.96999 -9.96170 -9.91657 -9.91474 -9.91264 -9.91151 -9.91108 -9.90730 -9.90654 -9.90608 -9.90606 -9.90579 -9.90560 -9.90549 -9.90513 -9.90498 -9.90452 -9.90096 -9.90055 -0.97727 -0.93080 -0.78373 -0.77691 -0.77245 -0.72435 -0.68633 -0.68028 -0.67512 -0.67254 -0.67120 -0.64544 -0.59153 -0.55523 -0.55137 -0.54425 -0.54014 -0.53252 -0.50968 -0.49136 -0.47267 -0.45845 -0.44836 -0.43988 -0.42662 -0.41837 -0.40864 -0.40586 -0.39639 -0.39271 -0.38493 -0.37966 -0.37540 -0.37236 -0.37066 -0.36617 -0.33979 -0.32918 -0.32443 -0.32176 -0.31898 -0.31198 -0.30836 -0.30162 -0.29785 -0.28977 -0.28254 -0.27578 -0.24056 -0.23113 -0.22573 -0.22488 -0.21989 -0.21334 -0.19941 -0.04353 -0.04255 -0.04170 -0.03882 -0.03186 -0.02961 0.04069 0.07195 0.08342 0.08869 0.09396 0.09574 0.09911 0.10427 0.10951 0.12383 0.12901 0.13062 0.13256 0.13600 0.13937 0.14087 0.14428 0.15136 0.15474 0.15955 0.16636 0.16771 0.18339 0.19264 0.19569 0.19993 0.20800 0.21531 0.22276 0.22932 0.24125 0.24667 0.24890 0.25645 0.26369 0.27116 0.27159 0.27447 0.27863 0.28283 0.28434 0.28581 0.30132 0.31644 0.32264 0.32611 0.32995 0.33680 0.34331 0.34660 0.35272 0.35485 0.35795 0.36304 0.36519 0.36739 0.36896 0.37102 0.37873 0.38729 0.39164 0.39432 0.39842 0.40106 0.40639 0.40840 0.41560 0.41940 0.42480 0.42744 0.43215 0.43546 0.43790 0.44647 0.45526 0.46092 0.47122 0.47405 0.47909 0.48694 0.49322 0.50151 0.50829 0.52671 0.54785 0.56139 0.57566 0.58715 0.59827 0.60403 0.60962 0.61715 0.62395 0.62887 0.63131 0.64072 0.65100 0.65733 0.66531 0.66577 0.67985 0.70812 0.71233 0.73094 0.75849 0.77010 0.80332 0.84724 0.85556 0.86662 0.87973 0.90423 0.90865 0.91849 0.91896 0.92759 0.93325 0.94666 0.95517 0.96513 0.97598 0.98727 0.99942 1.01189 1.02717 1.04423 1.05759 1.06878 1.08879 1.10642 1.11772 1.13360 1.15040 1.16692 1.17070 1.18231 1.20011 1.22826 1.25304 1.28294 1.29963 1.31314 1.32557 1.35307 1.39815 1.44251 1.48528 1.51288 1.53307 1.79198 1.83322 22.27134 22.31186 22.39407 22.52529 22.53401 22.55029 22.55999 22.56117 22.57196 22.59064 22.62786 22.65125 22.66567 22.67614 22.68330 22.69694 22.72490 22.76744 22.77978 22.78898 41.56332 41.56956 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 O O C C 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 -0.467524 -0.300518 -0.006670 -0.435395 0.371220 0.387163 -0.400387 -0.358563 -0.392806 -0.394960 -0.222935 -0.234835 -0.234995 -0.250241 0.397893 -0.242331 -0.241701 -0.342426 -0.391026 -0.224682 -0.197835 -0.255046 0.220050 0.262146 0.287173 0.264820 0.252396 0.241115 0.362129 0.225951 0.225736 0.225848 0.225210 0.227727 0.227930 0.255384 0.251330 0.225419 0.228799 0.229438 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 O O C C C C C C C C C C C C C C C C C C C C -0.105396 -0.300518 -0.006670 0.046801 0.371220 0.387163 -0.113214 -0.093743 -0.140410 -0.153845 0.003016 -0.009100 -0.009147 -0.025032 0.397893 -0.014605 -0.013771 -0.087042 -0.139696 0.000737 0.030965 -0.025608 0.00000 2.72109531e-01 -9.30712503e-02 -6.22952906e-01 2.53858817e+02 1.31931830e+01 2.24661474e+02 -5.36438853e+00 1.67205712e+00 1.66180332e+02 -6.3995 -0.8476 -0.0005 -0.0001 0.0004 5.1692 25.7233 29.8007 38.0130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7138 29.6009 37.9840 39.0055 47.9311 61.6382 115.8076 138.9884 181.1679 206.7071 223.6293 235.2134 240.8448 283.0285 332.3359 349.0778 397.8199 403.6432 411.9766 415.5586 426.2118 454.6259 497.5917 501.4702 543.3274 556.9254 607.3909 610.5826 616.4524 616.5761 649.9467 691.3205 700.8785 706.7921 717.1186 757.1769 765.2641 774.6148 791.3106 824.1561 849.5890 861.8389 871.5725 891.4627 901.2169 928.0887 935.5601 962.8865 972.9996 976.5709 983.9498 985.6914 987.2084 990.3413 990.9896 996.1541 1000.7543 1022.5174 1023.0245 1027.1554 1048.5788 1066.6742 1083.1878 1083.8632 1108.2205 1156.2184 1167.9523 1171.8878 1172.5386 1178.7910 1183.8704 1188.0508 1193.6847 1214.9789 1262.2082 1305.5737 1315.0388 1320.3573 1321.9135 1357.5147 1380.8450 1382.6429 1388.2940 1434.3462 1436.6487 1443.1091 1461.8265 1479.5070 1480.6914 1482.8564 1591.4215 1592.6565 1593.1981 1610.1608 1610.8951 1613.6981 2979.0728 3045.0065 3121.9724 3124.0461 3130.0659 3130.0887 3133.9817 3138.5274 3142.9228 3148.0019 3156.1920 3156.3878 3159.0873 3164.0194 3167.1318 3173.5838 3175.4157 3531.5462 5.1578 3.8146 3.8741 4.0822 4.7687 5.0616 5.3771 4.7138 5.0037 4.9488 4.3628 4.5323 4.5639 4.9748 4.9690 2.7760 2.7512 2.8771 2.9806 4.4119 1.6279 2.1623 4.2733 3.0143 4.3553 4.3866 5.0966 6.1081 6.3807 6.3901 5.6594 2.1376 1.6617 2.0660 3.5659 1.6100 1.8952 2.1010 5.0433 1.2642 1.2561 1.2748 2.8093 1.5116 2.1475 1.8266 1.5562 1.3649 2.2469 2.2797 1.3013 1.4213 5.7262 5.4795 5.6201 1.3391 1.3327 2.6208 2.1173 2.1464 2.0748 2.4895 1.5666 1.5401 2.0222 1.9913 1.0931 1.0772 1.0591 1.2249 1.4274 1.1644 1.1294 3.0250 2.1336 1.4902 1.3324 1.3222 1.3578 1.4686 8.3283 9.0373 6.5274 2.2056 2.2289 2.3070 1.1879 2.2797 2.0065 2.1487 6.2286 6.2078 6.3933 6.0664 6.2691 6.0436 1.0556 1.1073 1.0848 1.0845 1.0849 1.0885 1.0881 1.0890 1.0939 1.0925 1.0927 1.0953 1.0986 1.0957 1.1009 1.1009 1.0960 1.0651 0.0020 0.0020 0.0033 0.0037 0.0065 0.0113 0.0425 0.0537 0.0968 0.1246 0.1285 0.1477 0.1560 0.2348 0.3234 0.1993 0.2565 0.2762 0.2981 0.4489 0.1742 0.2633 0.6234 0.4466 0.7575 0.8016 1.1078 1.3417 1.4286 1.4313 1.4086 0.6019 0.4809 0.6081 1.0805 0.5438 0.6539 0.7427 1.8606 0.5059 0.5342 0.5579 1.2573 0.7078 1.0276 0.9270 0.8025 0.7456 1.2533 1.2810 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