Gaussian 09 GINC-KIMIK2026 CBGUSER 000226401 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2160.inp" -scrdir="/scratch/" chk=000226401.chk nprocshared=4 mem=7500MB #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 000226401 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 2 5 7 8 3 15 16 4 17 18 6 9 19 6 10 11 12 20 21 22 23 24 25 26 27 13 28 14 29 30 31 32 14 33 34 1.5497 1.5341 1.546 1.5454 1.5222 1.0979 1.0918 1.5316 1.0967 1.0969 1.5168 1.5346 1.0987 1.4127 1.4104 1.4092 1.5096 1.0978 1.0961 1.0964 1.0955 1.0961 1.0952 1.0951 1.0958 1.3955 1.0869 1.3921 1.0879 1.0932 1.0928 1.097 1.3875 1.0861 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 6 6 9 1 1 6 4 4 5 1 1 1 12 12 20 1 1 1 22 22 23 4 4 4 25 25 26 5 5 13 6 6 14 7 7 7 30 30 31 10 10 14 11 11 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 7 8 7 8 8 3 15 16 15 16 16 4 17 18 17 18 18 6 9 19 9 19 19 6 10 10 5 11 11 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 14 33 33 13 34 34 112.0841 106.7428 109.3601 111.5689 108.6095 108.3925 112.4082 109.8775 113.052 109.1107 106.7348 105.3404 111.0661 109.9046 109.727 110.3203 109.6012 106.0988 112.1019 111.5194 106.6329 110.5252 108.2207 107.6057 121.9135 119.9176 118.1149 122.5316 117.9141 119.5512 110.7225 110.4487 111.4012 109.193 109.2016 105.7326 111.6208 111.864 111.1927 106.9672 107.1564 107.7905 112.0681 110.822 111.0666 108.1979 107.1245 107.3569 121.5825 120.7897 117.621 121.1656 120.0932 118.7412 112.9774 114.3546 108.6419 108.7245 105.2218 106.314 119.935 119.9548 120.1087 119.6449 120.1299 120.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 9 9 19 19 3 3 3 6 6 6 19 19 19 1 1 10 10 1 1 6 6 4 4 5 5 1 1 1 20 20 20 21 21 21 5 5 28 28 6 6 29 29 10 10 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 3 15 16 3 15 16 6 10 6 10 6 10 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 6 9 19 6 9 19 6 9 19 5 11 5 11 5 11 25 26 27 25 26 27 25 26 27 4 11 4 11 13 28 13 28 14 29 14 29 30 31 32 30 31 32 30 31 32 14 33 14 33 13 34 13 34 11 34 11 34 -42.7433 -164.4554 78.1845 -165.1786 73.1093 -44.2508 77.76 -43.9521 -161.3122 13.7158 -169.0089 133.3645 -49.3602 -107.222 70.0533 64.1006 -56.9764 -174.1668 -58.6573 -179.7344 63.0753 -178.1992 60.7238 -56.4666 173.9274 -66.2524 54.3238 -63.4706 56.3497 176.9258 57.9118 177.7321 -61.6918 61.6019 -176.0369 -59.7326 -176.2504 -53.8892 62.4151 -62.8879 59.4733 175.7776 -48.252 76.2829 -166.5157 -170.3718 -45.8369 71.3644 73.1563 -162.3088 -45.1075 19.7384 -160.9047 -105.3461 74.0108 137.0564 -43.5867 -68.2899 52.6884 171.9318 57.1244 178.1027 -62.6539 175.0992 -63.9225 55.3209 -2.5619 178.0914 -179.8844 0.7689 -178.3023 0.7257 -0.9245 178.1035 -179.576 0.5119 -0.1993 179.8886 -76.403 48.674 167.2368 45.4142 170.4912 -70.946 160.5808 -74.3421 44.2206 0.4886 -179.948 -178.569 0.9944 -0.2532 -179.9675 179.6602 -0.0542 0.1123 179.8264 -179.4504 0.2637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7486 LenP2D= 25696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00251 0.00269 0.00406 0.00500 0.00735 0.01019 0.01147 0.01469 0.02036 0.02059 0.02076 0.02190 0.02195 0.02222 0.02955 0.03267 0.03686 0.04353 0.04627 0.04807 0.04865 0.04967 0.05376 0.05418 0.05469 0.05513 0.05518 0.05560 0.05621 0.05760 0.05980 0.07241 0.07810 0.08129 0.08402 0.09003 0.10639 0.12550 0.13349 0.14902 0.15234 0.15965 0.15986 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16027 0.16070 0.16103 0.16408 0.18265 0.21583 0.21998 0.22544 0.23965 0.24602 0.27042 0.27802 0.28415 0.28679 0.28866 0.29446 0.30037 0.30229 0.32920 0.33814 0.33881 0.33957 0.34007 0.34070 0.34078 0.34123 0.34134 0.34146 0.34205 0.34226 0.34285 0.34375 0.34496 0.34715 0.35049 0.35191 0.35283 0.35379 0.36121 0.39753 0.40955 0.43582 0.45634 0.46855 0.47148 RFO step: Lambda=-1.30478185D-07. 1 2 3 0.00146682 0.00000141 0.00000000 0.00000122 0.00000026 0.00000026 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 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 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 2.94473 2.92277 2.96385 2.95027 2.91323 2.09381 2.09064 2.92471 2.09277 2.09350 2.89424 2.93968 2.09713 2.69536 2.68763 2.68421 2.91844 2.09715 2.09457 2.08851 2.08747 2.09197 2.08797 2.09070 2.08796 2.66218 2.07210 2.66142 2.07506 2.08914 2.08692 2.08973 2.67317 2.07107 2.07091 1.94374 1.90087 1.90057 1.95171 1.88847 1.87665 1.97374 1.89189 1.91494 1.92272 1.89952 1.85749 1.93784 1.92046 1.91677 1.91211 1.91086 1.86434 1.93890 1.95423 1.88831 1.93587 1.87857 1.86416 2.14125 2.07781 2.06321 2.13974 2.06230 2.08110 2.02887 1.86968 1.90412 1.90899 1.89832 1.84517 1.93992 1.94491 1.92429 1.87574 1.88704 1.88988 1.94441 1.92936 1.93677 1.88974 1.87329 1.88811 2.13106 2.08066 2.07146 2.12718 2.07073 2.08523 1.95594 1.94086 1.92711 1.88128 1.87213 1.88348 2.08570 2.09627 2.10121 2.07808 2.10136 2.10372 -0.72402 -2.86131 1.40018 -2.88442 1.26147 -0.76023 1.35707 -0.78022 -2.80192 0.21950 -2.96908 2.35077 -0.83781 -1.86878 1.22582 1.21484 -0.92520 -2.91485 -0.94082 -3.08086 1.21268 -3.01148 1.13166 -0.85799 -3.09911 -1.00735 1.09177 -0.98388 1.10788 -3.07618 1.12702 -3.06440 -0.96528 1.08246 -3.08085 -1.03337 -3.08073 -0.96085 1.08663 -1.05038 1.06949 3.11697 -0.86161 1.31349 -2.92002 -2.98637 -0.81127 1.23841 1.25769 -2.85039 -0.80071 0.37202 -2.77942 -1.81342 1.31833 2.43632 -0.71512 -1.08198 1.02004 3.11498 1.09481 -3.08635 -0.99142 3.13712 -1.04404 1.05089 -0.05243 3.09912 3.13578 0.00414 -3.10596 0.03801 -0.00925 3.13472 -3.12999 0.02128 0.00210 -3.12982 -1.05752 1.04949 3.13979 1.06180 -3.11438 -1.02408 3.06916 -1.10702 0.98328 0.00796 -3.13817 -3.13600 0.00106 -0.00349 -3.13736 3.12834 -0.00553 -0.00146 3.13240 -3.13851 -0.00465 -0.00008 0.00004 0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00013 0.00003 -0.00009 0.00001 0.00003 0.00009 0.00007 0.00006 0.00008 0.00000 -0.00005 0.00003 0.00001 0.00002 0.00004 -0.00007 0.00003 0.00005 0.00009 0.00007 0.00003 0.00004 0.00004 0.00005 0.00009 0.00002 0.00010 0.00000 0.00010 0.00002 0.00015 0.00006 0.00003 0.00004 0.00008 0.00002 -0.00019 -0.00010 0.00000 0.00019 -0.00027 -0.00002 0.00032 -0.00008 0.00005 0.00002 -0.00012 -0.00006 0.00000 0.00001 0.00017 0.00000 -0.00001 -0.00012 0.00000 -0.00009 0.00008 0.00015 -0.00005 -0.00002 0.00007 -0.00007 0.00006 0.00001 -0.00002 0.00003 0.00003 -0.00009 -0.00006 0.00012 0.00006 -0.00008 0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00004 0.00010 -0.00002 -0.00001 -0.00007 -0.00006 0.00007 0.00000 -0.00005 0.00006 -0.00001 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0.00075 0.00073 0.00069 0.00134 0.00133 0.00139 0.00145 0.00144 0.00150 0.00147 0.00146 0.00152 0.00031 0.00017 0.00048 0.00035 0.00021 0.00053 0.00044 0.00030 0.00061 -0.00104 -0.00114 -0.00087 -0.00096 -0.00106 -0.00079 -0.00115 -0.00125 -0.00098 0.00056 0.00067 0.00046 0.00057 0.00044 0.00054 -0.00149 -0.00116 -0.00130 -0.00159 -0.00126 -0.00140 -0.00169 -0.00136 -0.00150 0.00076 0.00066 0.00025 0.00015 -0.00063 -0.00051 -0.00015 -0.00003 -0.00014 -0.00006 -0.00004 0.00004 0.00094 0.00079 0.00081 0.00096 0.00080 0.00083 0.00102 0.00087 0.00089 0.00003 -0.00006 -0.00009 -0.00018 -0.00008 -0.00016 -0.00016 -0.00025 0.00008 0.00017 0.00018 0.00026 -0.00022 0.00022 0.00014 -0.00018 0.00007 -0.00002 0.00002 -0.00012 -0.00002 0.00003 0.00003 -0.00014 0.00003 0.00004 -0.00008 -0.00011 -0.00020 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00006 0.00007 0.00000 0.00005 0.00000 0.00006 0.00003 0.00005 -0.00008 0.00000 0.00000 0.00015 -0.00006 -0.00031 -0.00019 0.00016 0.00024 -0.00023 -0.00002 0.00023 -0.00006 0.00000 0.00010 -0.00031 0.00001 0.00004 -0.00003 0.00011 0.00021 -0.00014 0.00010 0.00000 -0.00021 0.00000 0.00026 -0.00003 0.00013 -0.00009 -0.00021 0.00010 0.00011 -0.00005 0.00005 -0.00002 -0.00006 -0.00006 0.00016 0.00017 -0.00006 0.00007 -0.00006 -0.00015 0.00003 0.00008 0.00020 -0.00009 0.00009 -0.00013 -0.00017 0.00000 0.00019 -0.00020 -0.00004 0.00007 -0.00004 0.00015 -0.00009 0.00003 0.00000 -0.00010 -0.00001 0.00005 -0.00008 0.00003 -0.00004 -0.00001 0.00005 0.00048 0.00072 0.00049 0.00066 0.00090 0.00067 0.00057 0.00082 0.00058 -0.00131 -0.00094 -0.00141 -0.00104 -0.00112 -0.00076 0.00046 0.00053 0.00033 0.00044 0.00051 0.00031 0.00020 0.00027 0.00007 0.00102 0.00102 0.00105 0.00112 0.00111 0.00115 0.00112 0.00112 0.00115 0.00074 0.00050 0.00078 0.00051 0.00027 0.00055 0.00061 0.00036 0.00065 -0.00122 -0.00152 -0.00114 -0.00100 -0.00130 -0.00092 -0.00129 -0.00160 -0.00122 0.00037 0.00063 0.00049 0.00075 0.00030 0.00055 -0.00264 -0.00234 -0.00248 -0.00291 -0.00260 -0.00274 -0.00287 -0.00256 -0.00270 0.00098 0.00073 0.00061 0.00035 -0.00072 -0.00061 -0.00037 -0.00026 -0.00034 -0.00030 -0.00009 -0.00005 0.00213 0.00218 0.00213 0.00211 0.00216 0.00211 0.00224 0.00228 0.00224 0.00011 0.00000 0.00000 -0.00011 -0.00017 -0.00018 -0.00021 -0.00022 0.00016 0.00017 0.00027 0.00028 2.94451 2.92299 2.96399 2.95009 2.91330 2.09380 2.09067 2.92459 2.09275 2.09353 2.89427 2.93954 2.09715 2.69541 2.68755 2.68410 2.91824 2.09714 2.09455 2.08855 2.08751 2.09198 2.08799 2.09072 2.08802 2.66225 2.07210 2.66148 2.07506 2.08921 2.08695 2.08978 2.67309 2.07108 2.07091 1.94388 1.90081 1.90026 1.95152 1.88864 1.87689 1.97351 1.89186 1.91517 1.92267 1.89952 1.85759 1.93753 1.92046 1.91682 1.91208 1.91097 1.86455 1.93876 1.95433 1.88831 1.93565 1.87857 1.86442 2.14122 2.07794 2.06312 2.13954 2.06240 2.08121 2.02882 1.86973 1.90410 1.90893 1.89826 1.84533 1.94009 1.94485 1.92436 1.87567 1.88689 1.88991 1.94449 1.92956 1.93669 1.88983 1.87317 1.88794 2.13107 2.08085 2.07126 2.12715 2.07080 2.08519 1.95610 1.94077 1.92715 1.88129 1.87203 1.88347 2.08575 2.09619 2.10124 2.07804 2.10134 2.10378 -0.72354 -2.86059 1.40067 -2.88377 1.26237 -0.75956 1.35765 -0.77940 -2.80133 0.21819 -2.97002 2.34936 -0.83885 -1.86990 1.22507 1.21530 -0.92466 -2.91452 -0.94038 -3.08035 1.21299 -3.01128 1.13193 -0.85792 -3.09809 -1.00633 1.09283 -0.98276 1.10899 -3.07503 1.12814 -3.06328 -0.96412 1.08320 -3.08035 -1.03259 -3.08021 -0.96058 1.08718 -1.04978 1.06986 3.11762 -0.86283 1.31197 -2.92116 -2.98737 -0.81258 1.23748 1.25640 -2.85199 -0.80193 0.37239 -2.77880 -1.81292 1.31908 2.43661 -0.71457 -1.08462 1.01770 3.11250 1.09190 -3.08896 -0.99416 3.13426 -1.04661 1.04819 -0.05144 3.09984 3.13640 0.00449 -3.10668 0.03740 -0.00961 3.13446 -3.13033 0.02099 0.00200 -3.12987 -1.05539 1.05166 -3.14127 1.06391 -3.11223 -1.02197 3.07140 -1.10474 0.98552 0.00807 -3.13817 -3.13600 0.00095 -0.00367 -3.13754 3.12813 -0.00575 -0.00130 3.13257 -3.13823 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.007137 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.041258e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 2 5 7 8 3 15 16 4 17 18 6 9 19 6 10 11 12 20 21 22 23 24 25 26 27 13 28 14 29 30 31 32 14 33 34 1.5583 1.5467 1.5684 1.5612 1.5416 1.108 1.1063 1.5477 1.1074 1.1078 1.5316 1.5556 1.1098 1.4263 1.4222 1.4204 1.5444 1.1098 1.1084 1.1052 1.1046 1.107 1.1049 1.1064 1.1049 1.4088 1.0965 1.4084 1.0981 1.1055 1.1044 1.1058 1.4146 1.096 1.0959 -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 = -0.0001|-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 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 2 2 2 5 5 7 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 6 6 9 1 1 6 4 4 5 1 1 1 12 12 20 1 1 1 22 22 23 4 4 4 25 25 26 5 5 13 6 6 14 7 7 7 30 30 31 10 10 14 11 11 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 7 8 7 8 8 3 15 16 15 16 16 4 17 18 17 18 18 6 9 19 9 19 19 6 10 10 5 11 11 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 14 33 33 13 34 34 111.3679 108.9115 108.8946 111.8249 108.2016 107.5244 113.087 108.3971 109.7181 110.1639 108.8346 106.4261 111.0301 110.0342 109.823 109.5557 109.4842 106.819 111.0908 111.969 108.1919 110.917 107.6339 106.8084 122.6846 119.0496 118.213 122.5983 118.1611 119.2383 116.2456 107.1251 109.098 109.3769 108.7656 105.7205 111.149 111.4353 110.2537 107.4717 108.1195 108.2822 111.4064 110.5441 110.9688 108.2743 107.3318 108.181 122.101 119.2131 118.6857 121.8787 118.6441 119.4749 112.0673 111.2031 110.4154 107.7896 107.2654 107.9152 119.5018 120.1073 120.3904 119.0651 120.3988 120.5345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 9 9 19 19 3 3 3 6 6 6 19 19 19 1 1 10 10 1 1 6 6 4 4 5 5 1 1 1 20 20 20 21 21 21 5 5 28 28 6 6 29 29 10 10 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 15 16 3 15 16 3 15 16 6 10 6 10 6 10 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 6 9 19 6 9 19 6 9 19 5 11 5 11 5 11 25 26 27 25 26 27 25 26 27 4 11 4 11 13 28 13 28 14 29 14 29 30 31 32 30 31 32 30 31 32 14 33 14 33 13 34 13 34 11 34 11 -41.4832 -163.9409 80.2243 -165.2652 72.2771 -43.5577 77.7545 -44.7032 -160.538 12.5765 -170.1159 134.6893 -48.003 -107.0732 70.2345 69.6054 -53.01 -167.0085 -53.9048 -176.5202 69.4814 -172.5453 64.8393 -49.1591 -177.5661 -57.7168 62.5541 -56.3724 63.4769 -176.2522 64.5736 -175.5772 -55.3063 62.0203 -176.5197 -59.208 -176.5125 -55.0526 62.2592 -60.1825 61.2775 178.5892 -49.3667 75.2575 -167.3046 -171.1066 -46.4824 70.9555 72.0604 -163.3154 -45.8775 21.3151 -159.2492 -103.9011 75.5347 139.5906 -40.9736 -61.9927 58.4443 178.4752 62.728 -176.835 -56.8041 179.7437 -59.8193 60.2117 -3.0038 177.5663 179.6672 0.2372 -177.9584 2.1778 -0.5298 179.6064 -179.3351 1.2195 0.1201 -179.3252 -60.5912 60.1311 -180.1036 60.8366 -178.4411 -58.6757 175.8502 -63.4275 56.3378 0.456 -179.8037 -179.6795 0.0608 -0.2002 -179.7576 179.2406 -0.3167 -0.0837 179.473 -179.8232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 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0.9793 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 0 168.14979999999997 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558285 0.000000 2.586277 1.541614 0.000000 3.087439 2.546438 1.547689 0.000000 1.546665 2.564512 2.908291 2.594975 0.000000 2.609439 2.909941 2.539094 1.531567 1.426325 0.000000 1.568402 2.544089 3.926509 4.372024 2.579872 3.798604 0.000000 1.561215 2.537967 3.228700 4.006763 2.517552 3.542842 2.524261 0.000000 3.975167 3.208279 2.572287 1.555612 3.542249 2.542994 4.884635 5.199495 0.000000 2.559518 3.882631 4.315355 3.875349 1.422231 2.444414 3.032754 3.150148 4.723410 0.000000 3.897296 4.327803 3.827106 2.533128 2.455843 1.420423 4.939316 4.700038 3.220774 2.792522 0.000000 2.643341 3.204127 4.493526 4.587804 3.102446 4.036738 1.544371 3.953585 4.619559 3.461246 5.001161 0.000000 3.874888 5.037041 5.182362 4.375961 2.477261 2.845895 4.387045 4.423143 5.123195 1.408763 2.433149 4.556993 0.000000 4.406410 5.220738 4.987404 3.849406 2.861306 2.472666 5.193596 5.074607 4.497796 2.438930 1.408363 5.234168 1.414583 0.000000 2.178469 1.107998 2.186739 3.509033 3.492679 3.960179 2.862801 2.627689 4.152669 4.710893 5.380090 3.729863 5.955668 6.239184 0.000000 2.194424 1.106320 2.168347 2.775244 2.979139 3.208294 2.645658 3.479480 2.859611 4.231436 4.540837 2.746458 5.314884 5.445937 1.773376 0.000000 3.539216 2.184665 1.107447 2.183850 3.973155 3.489419 4.717815 4.151177 2.710842 5.390913 4.682800 5.161875 6.230067 5.936027 2.495609 2.514328 0.000000 2.829130 2.182244 1.107833 2.183214 3.145983 2.882015 4.318723 2.908626 3.507756 4.429210 4.059371 5.166804 5.276582 5.126477 2.538759 3.088293 1.778685 0.000000 3.997439 3.483042 2.167794 1.109751 3.383373 2.146396 5.385548 4.654093 2.156362 4.529895 2.669998 5.674990 4.807032 4.043305 4.327039 3.819992 2.571391 2.406932 0.000000 2.171750 2.679125 4.188959 4.951126 3.511134 4.641179 1.109763 2.755570 5.431820 4.082165 5.886737 2.180350 5.461885 6.243217 2.554574 2.787524 4.808162 4.547971 5.955709 0.000000 2.196815 3.494829 4.761503 5.116137 2.895629 4.279519 1.108397 2.653208 5.755246 2.835846 5.242721 2.171398 4.162668 5.215468 3.770281 3.724091 5.645091 4.983908 6.058627 1.768240 0.000000 2.214477 3.513801 4.185268 4.717564 2.740889 3.930038 2.809137 1.105194 5.925593 2.836193 4.858367 4.220628 4.042282 4.923543 3.685284 4.353437 5.173273 3.830967 5.320434 3.199896 2.482166 0.000000 2.217685 2.776704 2.911521 3.720675 2.803494 3.443168 3.507199 1.104642 5.103972 3.567424 4.533952 4.826874 4.640070 5.051727 2.889772 3.845506 3.806963 2.248543 4.131753 3.744204 3.713013 1.781788 0.000000 2.204425 2.799760 3.696980 4.752058 3.489389 4.502747 2.718035 1.107023 5.833946 4.134430 5.738249 4.223032 5.461370 6.154341 2.436252 3.692636 4.423650 3.398682 5.431585 2.487265 2.887727 1.791077 1.792471 0.000000 3.668224 2.930226 2.858752 2.212555 3.441153 2.834540 4.252948 5.078040 1.104905 4.573604 3.663381 3.751056 5.130891 4.749757 3.856771 2.251163 3.043287 3.910894 3.093509 4.766834 5.182021 5.791133 5.213506 5.617008 0.000000 4.708371 3.642439 2.818131 2.202697 4.493482 3.504721 5.638280 5.828319 1.106351 5.751217 4.187648 5.415518 6.190871 5.521712 4.394074 3.278649 2.502741 3.736596 2.494885 6.024982 6.584574 6.665330 5.638768 6.341627 1.792049 0.000000 4.701433 4.180305 3.533578 2.207016 3.945184 2.780998 5.556257 5.938774 1.104903 4.900439 2.944710 5.137390 4.999949 4.153752 5.183637 3.823953 3.744719 4.351467 2.503125 6.234017 6.325270 6.536265 5.833049 6.680770 1.780168 1.790993 0.000000 2.737403 4.243831 4.954289 4.767500 2.178835 3.439064 2.751891 3.077359 5.599217 1.096509 3.888962 3.348473 2.160994 3.425714 4.892151 4.606845 6.020938 5.019926 5.486412 3.737696 2.174266 2.496386 3.737819 3.901835 5.312863 6.599713 5.862740 0.000000 4.777596 4.939577 4.159073 2.697585 3.444472 2.172266 5.885676 5.574493 3.155439 3.890526 1.098074 5.869097 3.428440 2.170513 5.984430 5.093771 4.830274 4.407971 2.467647 6.780989 6.276916 5.824640 5.273917 6.583459 3.842876 3.961341 2.633407 4.986959 0.000000 2.941609 2.929876 4.155303 4.284964 3.470977 4.089548 2.211368 4.375674 4.035695 4.152505 5.132931 1.105526 5.186690 5.616665 3.452219 2.139182 4.623641 4.999642 5.393205 2.553331 3.108223 4.870289 5.119159 4.580078 3.049675 4.692866 4.637171 4.247564 5.851422 0.000000 2.924380 3.662151 4.693813 4.428610 2.793350 3.619710 2.199629 4.279187 4.424890 2.885327 4.324280 1.104352 3.744030 4.392875 4.408593 3.247623 5.456484 5.358189 5.458599 3.107460 2.546839 4.399154 5.057653 4.786927 3.636528 5.360821 4.720664 2.928162 5.206127 1.785440 0.000000 3.585029 4.166945 5.537194 5.689666 4.115967 5.116093 2.190757 4.711474 5.648419 4.256183 6.013129 1.105837 5.307257 6.110403 4.518632 3.678909 6.155315 6.189664 6.779570 2.514795 2.489704 4.860610 5.680246 4.824076 4.715162 6.406497 6.134905 3.922489 6.897819 1.780661 1.787118 0.000000 4.735274 6.011179 6.245078 5.471906 3.464456 3.941798 5.032319 5.147085 6.180657 2.175940 3.431639 5.169921 1.095965 2.184212 6.878687 6.278563 7.304599 6.296420 5.880003 6.101054 4.600257 4.572706 5.431289 6.140427 6.138979 7.259150 6.000962 2.484891 4.340795 5.921871 4.316896 5.758012 0.000000 5.502143 6.284009 5.953553 4.711732 3.957143 3.462534 6.254767 6.125269 5.240291 3.436798 2.178622 6.211364 2.185676 1.095876 7.312598 6.475921 6.852179 6.068880 4.742570 7.317765 6.228275 5.915797 6.049302 7.214754 5.565318 6.221079 4.710649 4.334746 2.503221 6.586215 5.299112 7.039039 2.525794 0.000000 0.8133048 0.6954992 0.5068040 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 38580 LenC2= 7471 LenP2D= 25556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.376238164106 -544.488787942935 -0.112549778829 -544.715078547011 -0.226290604076 -544.713283077391 0.001795469620 -544.721806505491 -0.008523428099 -544.722256482715 -0.000449977224 -544.722271328636 -0.000014845921 -544.722272294935 -0.000000966299 -544.722434837949 -0.000162543015 -544.722435331212 -0.000000493263 -544.722435287487 0.000000043724 -544.722435356987 -0.000000069499 -544.722435358595 -0.000000001608 -544.722435359105 -0.000000000510 -544.722435359116 -0.000000000011 -544.722435359119 -0.000000000003 -544.722435359 16 5.424130128273e+02 -3.140059580752e+03 1.114572826739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 983040000 MDV= 850231828 LenX= 850231828 LenY= 850198987 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21146628e-01 1.14147750e-01 -1.80972353e-02 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 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 1 1 0.010061833 -0.001308066 -0.002611908 -0.000452482 0.005222665 -0.006744729 0.000381497 -0.000301708 -0.005691377 0.002756705 0.002291524 -0.002390331 0.005262387 -0.000700126 -0.001132193 0.000004538 0.005969183 -0.001399017 -0.006705037 0.002310260 -0.002867725 -0.001134103 0.000468705 -0.003806519 -0.002261776 0.003363869 0.004110426 0.003141614 -0.003874396 -0.001608902 0.000896580 0.004223568 0.000155735 0.006604397 -0.010656966 0.023629796 0.000586256 -0.015288497 -0.000214100 -0.014104847 0.008049230 0.001797083 0.005608003 -0.004124399 -0.003146756 -0.001237856 -0.003212218 0.009048437 0.002343827 0.006614573 0.001526164 -0.001144698 -0.001321122 -0.007260100 -0.005650873 0.004380861 -0.002548587 0.006243293 0.001050170 -0.003896859 -0.004054831 -0.005732707 -0.003491765 -0.003567070 -0.005345776 0.000260156 -0.002386785 0.004094162 -0.004347167 0.007253543 0.000075885 0.000210442 0.002904484 -0.004027036 0.003738126 0.004146660 0.006083637 -0.000391058 -0.005842212 0.000675730 0.002561354 0.005208759 -0.004732549 0.000349285 -0.000845438 0.006795952 -0.000467405 0.002472164 0.006684476 0.001182539 -0.006769699 0.002276602 -0.002409460 0.000798297 -0.004674094 0.007050468 -0.003386181 -0.005998642 0.000289142 -0.007130949 0.000667250 0.000516802 0.023629796 0.005194286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.731463279236 -544.731546390039 -0.000083110803 -544.731616917163 -0.000070527124 -544.731616907426 0.000000009738 -544.731617448421 -0.000000540995 -544.731617555704 -0.000000107283 -544.731617603762 -0.000000048057 -544.731617604270 -0.000000000508 -544.731617604362 -0.000000000092 -544.731617604376 -0.000000000014 -544.731617604380 -0.000000000004 -544.731617604 11 5.416571900351e+02 -3.115117251355e+03 1.102550828923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 983040000 MDV= 850231828 LenX= 850231828 LenY= 850198987 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.910181 -9.901685 -9.901310 -9.900998 -9.895821 -9.895459 -9.893064 -9.892287 -9.887901 -9.886227 -9.883883 -9.879781 -9.877626 -9.874775 -0.780985 -0.738048 -0.719561 -0.663667 -0.660302 -0.650689 -0.628179 -0.581513 -0.552469 -0.541387 -0.541205 -0.502884 -0.462011 -0.439963 -0.416448 -0.413105 -0.395097 -0.387804 -0.376003 -0.371656 -0.367105 -0.353960 -0.350333 -0.336122 -0.333361 -0.323383 -0.317229 -0.313310 -0.306548 -0.298470 -0.289150 -0.285307 -0.284126 -0.265599 -0.255296 -0.250918 -0.210202 -0.204396 -0.030253 -0.024553 0.081729 0.086883 0.091171 0.094285 0.111833 0.117033 0.124680 0.125845 0.129691 0.130980 0.139299 0.143725 0.148737 0.154418 0.159240 0.161012 0.174683 0.177463 0.180299 0.184468 0.193661 0.196577 0.199940 0.209008 0.212623 0.217422 0.228350 0.234805 0.238786 0.243338 0.251336 0.259347 0.266654 0.271264 0.285342 0.293775 0.302306 0.314378 0.315752 0.331204 0.333735 0.342486 0.353173 0.359201 0.378745 0.382291 0.387133 0.391458 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1.078964 1.157713 1.073078 1.064631 1.063799 1.129345 1.122004 1.098181 1.230425 1.119734 1.223972 1.086935 1.136108 1.161662 1.246963 1.258042 1.156490 1.258377 1.422728 1.406013 1.183882 1.236793 1.363779 1.464292 1.103582 1.044370 1.096264 1.476558 1.125600 1.130037 1.195464 1.030804 1.163087 1.127880 1.087542 1.130956 1.063817 1.040896 1.269168 1.004297 1.219556 1.118466 1.227221 1.157018 0.944820 1.209531 1.353644 1.165921 1.303153 1.191923 1.289707 1.262018 1.220052 1.075249 1.350860 1.249586 1.213520 1.439585 1.453841 1.417622 1.574633 1.508175 1.585313 1.557668 1.414603 1.552357 1.703165 1.806923 1.875407 1.743817 1.911127 2.027362 1.731806 2.089627 2.349827 1.847824 2.042545 2.100970 2.076420 1.682832 1.939688 2.317430 2.131364 2.192397 2.232817 1.997565 2.164976 1.727273 1.758469 1.903915 2.138912 2.062467 1.998119 2.753097 2.448244 1.858028 2.113710 2.727999 1.914540 2.277161 2.436769 2.023342 2.378789 3.027003 3.025787 2.999370 2.935860 3.006831 2.968385 3.065028 2.898869 3.020195 2.910360 3.079657 2.661543 2.691440 2.745416 2.682575 2.639257 2.678609 2.632379 2.603079 2.659329 2.627920 2.691015 2.703055 2.595686 2.787082 2.773682 3.077880 2.974501 2.806205 2.836704 2.928751 3.145311 2.980124 57.410624 57.412825 57.410726 57.403197 57.407832 57.399744 57.397470 57.388929 57.393476 57.400805 57.384224 57.398248 57.397918 57.388690 5.416571900351D+02 PT1849.600S Tue Jan 9 07:12:04 2018 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 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 H H 0.247257 -0.501093 -0.507398 -0.215540 0.294655 0.330622 -0.436691 -0.775905 -0.755096 -0.416620 -0.441481 -0.745179 -0.276816 -0.259133 0.204673 0.226114 0.205632 0.221478 0.220572 0.208331 0.206258 0.220349 0.228996 0.215956 0.232399 0.219611 0.226296 0.238234 0.243676 0.215909 0.250145 0.215585 0.228847 0.229358 0.00000 -9.89546 -9.89306 -9.89229 -9.88790 -9.88623 -9.88388 -9.87978 -9.87763 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180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.91018 -9.90168 -9.90131 -9.90100 -9.89582 -9.89546 -9.89306 -9.89229 -9.88790 -9.88623 -9.88388 -9.87978 -9.87763 -9.87478 -0.78099 -0.73805 -0.71956 -0.66367 -0.66030 -0.65069 -0.62818 -0.58151 -0.55247 -0.54139 -0.54121 -0.50288 -0.46201 -0.43996 -0.41645 -0.41311 -0.39510 -0.38780 -0.37600 -0.37166 -0.36710 -0.35396 -0.35033 -0.33612 -0.33336 -0.32338 -0.31723 -0.31331 -0.30655 -0.29847 -0.28915 -0.28531 -0.28413 -0.26560 -0.25530 -0.25092 -0.21020 -0.20440 -0.03025 -0.02455 0.08173 0.08688 0.09117 0.09428 0.11183 0.11703 0.12468 0.12585 0.12969 0.13098 0.13930 0.14372 0.14874 0.15442 0.15924 0.16101 0.17468 0.17746 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-0.01920 0.01494 -0.01160 -0.05132 0.01950 0.12297 -0.01075 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17438 0.81388 0.72052 0.56305 0.84875 0.86473 0.85370 0.01974 -0.01960 -0.04796 1.17428 0.81414 0.71920 0.66091 0.88989 0.85819 0.91269 0.19601 0.07416 0.18756 1.17429 0.81418 0.71998 0.65614 0.86631 0.89268 0.90060 0.09723 0.17353 0.18343 1.17431 0.81405 0.71885 0.64699 0.88115 0.87222 0.87024 0.09739 0.08257 0.06246 1.17440 0.81374 0.74809 0.49245 0.90076 0.91392 0.76178 -0.12658 -0.21013 0.22004 1.17440 0.81379 0.75103 0.47198 0.91583 0.90293 0.76055 -0.12540 -0.19560 0.20778 1.17433 0.81417 0.72355 0.64908 0.90247 0.88702 0.85479 0.18118 0.15952 0.05768 1.17428 0.81421 0.72513 0.71402 0.91550 0.91234 0.86900 0.22969 0.24701 0.15467 1.17427 0.81428 0.72603 0.69616 0.92162 0.90553 0.87084 0.24409 0.23437 0.14991 1.17436 0.81398 0.75053 0.54471 0.92343 0.93238 0.76579 0.05587 0.18270 0.26043 1.17437 0.81399 0.75073 0.55638 0.92087 0.93101 0.76565 0.06597 0.18571 0.26150 1.17424 0.81434 0.72250 0.69906 0.92596 0.91386 0.86668 0.23443 0.22085 0.14360 1.17440 0.81412 0.75188 0.54126 0.92138 0.92726 0.76051 0.04786 0.08854 0.25195 1.17440 0.81414 0.75285 0.53797 0.93505 0.91366 0.75967 0.14707 -0.02509 0.24896 0.51482 0.28516 0.51672 0.27512 0.51425 0.28672 0.51538 0.27163 0.51693 0.26877 0.51383 0.29018 0.51634 0.29062 0.51237 0.26469 0.51234 0.26214 0.51185 0.27743 0.51193 0.26273 0.51198 0.27296 0.51185 0.26295 0.51855 0.24986 0.51737 0.24739 0.51243 0.27946 0.51015 0.24883 0.51096 0.27821 0.51684 0.25943 0.51664 0.25916 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 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 H H 0.208795 -0.487035 -0.478364 -0.220221 0.311532 0.322720 -0.403801 -0.755844 -0.737100 -0.404183 -0.426169 -0.715519 -0.279164 -0.258676 0.200016 0.208158 0.199023 0.212999 0.214294 0.195997 0.193041 0.222934 0.225522 0.210717 0.225339 0.215058 0.225197 0.231588 0.235241 0.208113 0.241022 0.210834 0.223734 0.224201 0.00000 2.30131096e-01 1.14479891e-01 -2.92061382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5849 0.2910 -0.0742 0.6575 -82.9413 -81.5918 -90.1645 -0.3954 -0.6494 -0.4935 1.9579 3.3074 -5.2653 -0.3954 -0.6494 -0.4935 -39.2419 -9.1128 -8.6881 -14.1574 -2.6015 -0.4273 -0.5034 0.7897 -3.1093 0.3890 -1555.6890 -1348.5742 -652.7746 26.3752 -15.1625 36.1353 5.2297 1.8464 2.9603 -486.1380 -404.2129 -348.3477 1.3855 2.2649 2.7919 0 -544.7316176 2.738E-9 2.773E-5 1.4556302,2.4589781,-3.9146083,-0.2939399,-0.4828372,-0.3668838 C01 [X(C14H20)] 0.2301311 0.1144799 -0.0292061 @ 0.000062920 0.000052582 -0.000061454 -0.000004553 -0.000041476 0.000029198 -0.000024362 0.000016187 -0.000052392 0.000070173 0.000038773 0.000019687 -0.000033508 -0.000042555 0.000010633 -0.000087040 -0.000009650 0.000038790 -0.000011091 -0.000025391 0.000081961 0.000013706 0.000050732 0.000054238 0.000034635 -0.000050732 -0.000035502 0.000045731 0.000046828 -0.000027945 0.000058023 0.000007383 -0.000009191 0.000035096 -0.000009376 -0.000045618 -0.000028719 0.000033424 0.000010410 -0.000007488 -0.000046964 -0.000012841 -0.000014280 0.000005795 -0.000006603 -0.000011431 0.000001293 0.000020105 -0.000002309 -0.000010444 0.000022269 -0.000008768 -0.000023833 -0.000004324 -0.000009116 0.000000067 -0.000005968 0.000004371 0.000008513 0.000011555 -0.000015293 0.000011083 -0.000001848 0.000005219 -0.000001095 -0.000017784 0.000000114 0.000026253 -0.000005004 0.000001541 -0.000006959 0.000002997 -0.000015799 -0.000014340 0.000019589 -0.000006900 0.000002723 0.000016325 -0.000017503 0.000005225 0.000002359 -0.000018943 -0.000011965 -0.000008894 -0.000004046 -0.000002172 -0.000003992 -0.000005710 0.000011217 0.000006479 -0.000021915 -0.000019935 -0.000018599 0.000003514 0.000001035 -0.000009234 0.000008652 -0.000004440 -0.000018853 0.000005083 0.000002216 -0.000000549 168.14979999999997 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000226401 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1949.inp" -scrdir="/scratch/" chk=000226401-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 000226401 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000080 0.030720 0.008429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.319879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.1776564241 180 416 180 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558284 0.000000 2.586276 1.541614 0.000000 3.087439 2.546438 1.547689 0.000000 1.546665 2.564511 2.908290 2.594974 0.000000 2.609438 2.909940 2.539093 1.531567 1.426325 0.000000 1.568402 2.544089 3.926509 4.372024 2.579872 3.798604 0.000000 1.561215 2.537967 3.228700 4.006763 2.517553 3.542843 2.524260 0.000000 3.975167 3.208279 2.572287 1.555612 3.542248 2.542994 4.884634 5.199496 0.000000 2.559518 3.882631 4.315356 3.875349 1.422232 2.444414 3.032754 3.150148 4.723411 0.000000 3.897295 4.327802 3.827106 2.533128 2.455842 1.420423 4.939315 4.700038 3.220774 2.792522 0.000000 2.643341 3.204126 4.493526 4.587803 3.102445 4.036738 1.544371 3.953585 4.619560 3.461245 5.001161 0.000000 3.874888 5.037040 5.182361 4.375960 2.477261 2.845894 4.387044 4.423143 5.123195 1.408763 2.433148 4.556993 0.000000 4.406409 5.220737 4.987403 3.849405 2.861306 2.472666 5.193596 5.074607 4.497797 2.438931 1.408363 5.234168 1.414583 0.000000 2.178469 1.107999 2.186739 3.509034 3.492678 3.960179 2.862800 2.627689 4.152669 4.710893 5.380090 3.729863 5.955668 6.239184 0.000000 2.194425 1.106320 2.168347 2.775243 2.979138 3.208294 2.645658 3.479481 2.859610 4.231436 4.540836 2.746458 5.314883 5.445937 1.773377 0.000000 3.539216 2.184665 1.107447 2.183851 3.973155 3.489419 4.717814 4.151177 2.710842 5.390913 4.682800 5.161875 6.230067 5.936027 2.495609 2.514328 0.000000 2.829129 2.182243 1.107833 2.183214 3.145983 2.882015 4.318723 2.908626 3.507756 4.429211 4.059371 5.166803 5.276582 5.126477 2.538759 3.088292 1.778684 0.000000 3.997439 3.483042 2.167794 1.109752 3.383373 2.146397 5.385548 4.654094 2.156363 4.529895 2.669998 5.674991 4.807032 4.043305 4.327039 3.819992 2.571391 2.406932 0.000000 2.171750 2.679124 4.188959 4.951126 3.511133 4.641178 1.109763 2.755570 5.431819 4.082165 5.886737 2.180350 5.461885 6.243217 2.554573 2.787524 4.808161 4.547970 5.955709 0.000000 2.196815 3.494829 4.761503 5.116137 2.895629 4.279519 1.108396 2.653208 5.755246 2.835846 5.242721 2.171398 4.162669 5.215468 3.770281 3.724091 5.645091 4.983908 6.058628 1.768240 0.000000 2.214477 3.513800 4.185268 4.717564 2.740889 3.930038 2.809137 1.105193 5.925593 2.836193 4.858366 4.220628 4.042282 4.923543 3.685284 4.353437 5.173272 3.830967 5.320434 3.199896 2.482166 0.000000 2.217685 2.776704 2.911521 3.720675 2.803495 3.443168 3.507199 1.104642 5.103972 3.567425 4.533952 4.826874 4.640071 5.051727 2.889772 3.845506 3.806962 2.248542 4.131753 3.744204 3.713014 1.781788 0.000000 2.204425 2.799760 3.696980 4.752057 3.489388 4.502746 2.718034 1.107022 5.833945 4.134430 5.738249 4.223032 5.461370 6.154341 2.436252 3.692637 4.423650 3.398682 5.431585 2.487264 2.887726 1.791076 1.792471 0.000000 3.668224 2.930225 2.858751 2.212555 3.441152 2.834539 4.252948 5.078040 1.104905 4.573604 3.663380 3.751056 5.130890 4.749757 3.856771 2.251161 3.043287 3.910893 3.093509 4.766833 5.182021 5.791132 5.213505 5.617007 0.000000 4.708370 3.642438 2.818131 2.202697 4.493481 3.504721 5.638280 5.828319 1.106351 5.751217 4.187648 5.415519 6.190870 5.521711 4.394075 3.278648 2.502741 3.736595 2.494885 6.024981 6.584575 6.665330 5.638768 6.341627 1.792050 0.000000 4.701433 4.180305 3.533578 2.207015 3.945184 2.780998 5.556257 5.938774 1.104903 4.900440 2.944711 5.137390 4.999949 4.153753 5.183637 3.823952 3.744719 4.351467 2.503126 6.234017 6.325270 6.536265 5.833049 6.680769 1.780168 1.790992 0.000000 2.737404 4.243830 4.954288 4.767499 2.178836 3.439064 2.751891 3.077359 5.599216 1.096509 3.888962 3.348473 2.160993 3.425714 4.892151 4.606845 6.020938 5.019926 5.486412 3.737697 2.174267 2.496387 3.737820 3.901835 5.312862 6.599713 5.862740 0.000000 4.777596 4.939577 4.159073 2.697585 3.444472 2.172267 5.885677 5.574494 3.155439 3.890527 1.098075 5.869098 3.428440 2.170513 5.984430 5.093771 4.830275 4.407971 2.467647 6.780989 6.276916 5.824641 5.273918 6.583459 3.842876 3.961340 2.633407 4.986959 0.000000 2.941610 2.929876 4.155303 4.284964 3.470977 4.089547 2.211369 4.375674 4.035694 4.152505 5.132931 1.105527 5.186689 5.616665 3.452220 2.139182 4.623641 4.999641 5.393205 2.553332 3.108224 4.870290 5.119159 4.580078 3.049675 4.692866 4.637171 4.247565 5.851423 0.000000 2.924381 3.662151 4.693813 4.428611 2.793350 3.619710 2.199630 4.279187 4.424891 2.885327 4.324280 1.104351 3.744030 4.392876 4.408593 3.247623 5.456484 5.358189 5.458600 3.107460 2.546839 4.399155 5.057654 4.786927 3.636528 5.360821 4.720665 2.928162 5.206128 1.785440 0.000000 3.585030 4.166945 5.537194 5.689666 4.115967 5.116093 2.190758 4.711474 5.648419 4.256183 6.013129 1.105838 5.307257 6.110403 4.518632 3.678910 6.155316 6.189665 6.779571 2.514796 2.489704 4.860611 5.680247 4.824076 4.715162 6.406497 6.134905 3.922489 6.897820 1.780661 1.787118 0.000000 4.735274 6.011178 6.245077 5.471906 3.464456 3.941798 5.032319 5.147085 6.180657 2.175939 3.431639 5.169920 1.095966 2.184212 6.878686 6.278563 7.304599 6.296420 5.880003 6.101054 4.600257 4.572706 5.431290 6.140427 6.138978 7.259150 6.000963 2.484890 4.340795 5.921871 4.316897 5.758012 0.000000 5.502144 6.284009 5.953553 4.711732 3.957144 3.462535 6.254767 6.125270 5.240292 3.436798 2.178622 6.211365 2.185677 1.095877 7.312599 6.475921 6.852179 6.068881 4.742571 7.317766 6.228276 5.915797 6.049303 7.214754 5.565319 6.221079 4.710650 4.334746 2.503221 6.586216 5.299113 7.039039 2.525794 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:12,9,8,7,14,13,11,10,3,2,4,6,5,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34CCCCC3C3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s4;s5;s6;s7;s10;s11s13;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8133049 0.6954992 0.5068040 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= 7750 NPrTT= 38580 LenC2= 7471 LenP2D= 25556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.411925758633 -544.516504519138 -0.104578760504 -544.725194536095 -0.208690016957 -544.721869969108 0.003324566987 -544.731243162392 -0.009373193284 -544.731570212715 -0.000327050323 -544.731583558845 -0.000013346130 -544.731619042000 -0.000035483155 -544.731619082756 -0.000000040755 -544.731619427128 -0.000000344373 -544.731619477010 -0.000000049881 -544.731619501560 -0.000000024550 -544.731619502085 -0.000000000525 -544.731619502117 -0.000000000033 -544.731619502115 0.000000000002 -544.731619502 15 5.416572511388e+02 -3.115117418727e+03 1.102550891662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664839. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 2.38D+02 7.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 4.82D+01 1.47D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 1.23D-01 3.13D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 2.25D-05 4.70D-04. 45 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 3.30D-09 4.67D-06. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 2.20D-13 3.46D-08. 2 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 3.42D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.584 2.958 156.560 -4.316 0.552 108.514 288.619 2.519 285.925 -9.751 -0.049 170.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.300S Tue Jan 9 07:20:50 2018 -9.91017 -9.90168 -9.90131 -9.90101 -9.89582 -9.89546 -9.89307 -9.89228 -9.88790 -9.88623 -9.88388 -9.87978 -9.87762 -9.87478 -0.78098 -0.73804 -0.71956 -0.66367 -0.66030 -0.65069 -0.62818 -0.58151 -0.55247 -0.54139 -0.54120 -0.50288 -0.46201 -0.43996 -0.41645 -0.41310 -0.39510 -0.38781 -0.37600 -0.37166 -0.36710 -0.35396 -0.35033 -0.33612 -0.33336 -0.32338 -0.31723 -0.31331 -0.30655 -0.29847 -0.28915 -0.28530 -0.28413 -0.26560 -0.25530 -0.25092 -0.21021 -0.20440 -0.03025 -0.02456 0.08173 0.08688 0.09117 0.09428 0.11184 0.11704 0.12468 0.12585 0.12969 0.13098 0.13931 0.14372 0.14874 0.15442 0.15924 0.16102 0.17468 0.17746 0.18029 0.18447 0.19366 0.19658 0.19994 0.20901 0.21263 0.21743 0.22836 0.23480 0.23879 0.24333 0.25134 0.25935 0.26666 0.27126 0.28534 0.29378 0.30231 0.31437 0.31575 0.33121 0.33373 0.34248 0.35319 0.35921 0.37874 0.38229 0.38714 0.39146 0.40209 0.41274 0.41923 0.42098 0.42573 0.43395 0.44079 0.45255 0.45678 0.46178 0.47418 0.48620 0.50915 0.51243 0.51760 0.54014 0.54662 0.57363 0.58860 0.60392 0.61961 0.63324 0.64839 0.65823 0.67886 0.70221 0.72181 0.75313 0.79986 0.82927 0.85099 0.89991 0.91578 0.92740 0.94387 0.96219 0.97085 0.99463 1.01929 1.02772 1.03677 1.05556 1.07981 1.08951 1.09902 1.12115 1.12633 1.13278 1.14996 1.16438 1.17402 1.18340 1.20380 1.21380 1.22979 1.26056 1.29230 1.30655 1.33950 1.35399 1.40930 1.46270 1.47384 1.51168 22.34625 22.53203 22.58832 22.59665 22.60496 22.61962 22.64112 22.66897 22.68713 22.69885 22.71730 22.73956 22.75098 22.81269 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 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 H H 0.208598 -0.487114 -0.478249 -0.220464 0.311762 0.322529 -0.403651 -0.755825 -0.736974 -0.404164 -0.425993 -0.715549 -0.279168 -0.258694 0.200010 0.208162 0.199032 0.212993 0.214352 0.195989 0.193003 0.222917 0.225523 0.210684 0.225337 0.215069 0.225192 0.231575 0.235209 0.208119 0.241003 0.210832 0.223747 0.224207 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 C C C C C C C C C C C C C C 0.208598 -0.078942 -0.066223 -0.006111 0.311762 0.322529 -0.014659 -0.096701 -0.071377 -0.172589 -0.190784 -0.055594 -0.055421 -0.034487 0.00000 2.03565134e-01 1.57522018e-01 -2.52656387e-02 1.63584270e+02 2.95831239e+00 1.56559518e+02 -4.31612214e+00 5.51786133e-01 1.08514071e+02 -15.3336 -0.0004 -0.0004 0.0007 5.2481 14.3999 54.3009 80.2982 110.7046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1161 80.2748 110.6417 150.8115 198.8864 202.4925 220.0024 227.3540 245.3914 279.0215 287.1849 322.2312 362.1396 367.1436 405.0599 430.4352 469.9874 495.2341 518.5600 538.8399 572.4622 634.4374 670.2904 747.0987 765.0780 768.3325 773.8221 824.8659 853.3843 875.5026 883.6526 915.8930 950.4707 956.9704 983.6671 986.6520 994.2937 1013.4465 1033.4438 1040.6852 1046.4973 1064.8369 1085.9921 1115.4005 1134.6206 1142.4159 1173.9791 1178.9114 1191.0532 1203.4523 1221.7260 1242.1562 1262.9865 1304.5762 1307.4473 1324.9159 1334.6321 1342.8045 1355.4286 1373.5290 1383.6172 1387.4874 1391.9642 1434.3319 1456.3440 1466.4480 1469.2286 1473.4302 1474.8364 1478.8861 1481.0468 1485.8000 1487.5275 1489.7572 1582.3519 1610.3398 2964.8428 2966.5556 2971.8462 2974.8616 2980.5559 2982.1116 2991.8659 3013.8590 3029.8864 3044.2145 3065.9612 3069.1013 3070.6213 3077.7699 3078.8371 3082.1995 3104.7086 3117.7705 3134.2234 3155.5032 3.0279 3.0187 2.2605 2.2729 1.5210 1.6271 1.4907 1.2492 1.6924 2.8151 2.5508 2.3896 2.1190 2.6649 3.4207 2.8708 3.1011 3.3478 3.0294 3.0614 3.2578 2.8143 4.1276 2.3813 1.2714 2.4064 2.0517 1.9721 2.1284 1.4381 1.8754 1.9705 1.4134 1.6275 1.4063 1.5249 1.9327 1.6975 1.4558 2.4534 1.6831 2.3767 2.0927 1.6708 1.8096 2.4275 1.1165 1.8028 1.9005 1.9879 1.5620 1.7137 1.4050 1.3829 1.5866 1.4963 1.5178 1.4371 1.4859 5.1657 1.2453 1.2037 1.2103 2.2147 1.0664 1.0582 1.2427 1.0666 1.0994 1.0782 1.1523 1.4288 1.1141 1.0695 6.9627 6.1369 1.0783 1.0558 1.0394 1.0359 1.0479 1.0507 1.0634 1.1000 1.1003 1.1011 1.0986 1.0986 1.0994 1.0990 1.0991 1.0998 1.0872 1.0864 1.0928 1.1005 0.0052 0.0115 0.0163 0.0305 0.0354 0.0393 0.0425 0.0380 0.0600 0.1291 0.1240 0.1462 0.1637 0.2116 0.3307 0.3134 0.4036 0.4838 0.4800 0.5237 0.6290 0.6674 1.0926 0.7831 0.4385 0.8370 0.7238 0.7906 0.9132 0.6495 0.8628 0.9739 0.7523 0.8782 0.8017 0.8746 1.1258 1.0272 0.9161 1.5655 1.0860 1.5878 1.4541 1.2248 1.3726 1.8666 0.9066 1.4762 1.5885 1.6963 1.3737 1.5579 1.3205 1.3867 1.5980 1.5476 1.5929 1.5267 1.6084 5.7418 1.4046 1.3653 1.3816 2.6844 1.3326 1.3407 1.5805 1.3642 1.4090 1.3894 1.4892 1.8584 1.4525 1.3984 10.2714 9.3763 5.5844 5.4746 5.4084 5.4012 5.4851 5.5055 5.6084 5.8871 5.9513 6.0123 6.0845 6.0968 6.1077 6.1335 6.1387 6.1556 6.1744 6.2218 6.3251 6.4562 0.0548 0.0264 0.0606 1.0279 0.1631 0.1658 0.1083 0.0547 0.0115 0.1952 0.6385 0.7386 0.3663 0.2779 0.3146 1.8545 0.2555 0.7506 6.8080 4.1030 1.0355 2.7645 2.0829 3.4766 69.8883 3.5958 3.6349 5.9604 0.3761 0.0377 0.4303 0.5694 1.0727 1.0420 0.7091 1.2803 14.1154 8.5141 17.1679 7.8013 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