Gaussian 09 GINC-KIMIK2024 CBGUSER 000094600 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13609.inp" -scrdir="/scratch/" chk=000094600.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094600 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 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 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 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 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 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 1 1 2 2 3 3 3 3 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 13 13 13 14 14 12 13 14 40 4 5 15 16 6 17 18 7 19 20 8 21 22 10 11 23 9 24 25 12 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 1.4207 1.4213 1.4223 0.9724 1.5314 1.5325 1.0963 1.0943 1.5315 1.0972 1.0971 1.54 1.0974 1.0978 1.5308 1.0971 1.0972 1.5308 1.5294 1.0974 1.5321 1.0965 1.0965 1.5248 1.0972 1.0971 1.0953 1.096 1.0938 1.0953 1.0951 1.095 1.0967 1.0967 1.5166 1.0962 1.0955 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 10 10 11 6 6 6 9 9 24 8 8 8 12 12 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 9 9 34 1 1 1 14 14 36 2 2 2 13 13 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 40 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 111.5624 107.0278 111.1284 109.8974 107.7165 109.7424 110.8573 107.4083 113.4444 109.3337 109.1495 108.8944 109.0361 106.7666 113.491 108.9144 109.4377 108.9149 109.3528 106.4901 113.4698 109.027 108.9395 109.1827 109.2501 106.7535 109.7943 112.5198 108.6958 109.6887 108.2957 107.7332 111.1513 109.6046 109.4745 109.5824 109.6996 107.245 112.1842 110.1756 110.1938 109.1902 109.0598 105.8297 111.5304 110.5603 111.8561 107.6897 108.5594 106.4228 111.1962 110.9715 110.5882 108.1451 107.9949 107.8153 110.9444 109.2661 109.2215 109.479 109.5117 108.3738 109.0384 108.9727 109.8947 109.6597 109.8757 109.3825 109.0423 107.8077 108.8881 110.6556 110.8067 109.5698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 40 40 40 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 34 35 14 36 37 13 38 39 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 23 10 11 23 10 11 23 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 1 34 35 1 34 35 1 34 35 2 38 39 2 38 39 2 38 39 -179.9979 -59.1995 59.1922 179.0372 59.3687 -60.4746 179.9763 59.7898 -59.009 -178.9157 -57.1661 59.2865 59.4163 -178.8341 -62.3816 -57.3042 64.4454 -179.1021 177.0588 -61.4371 54.6099 -61.1827 60.3213 176.3683 57.2999 178.8039 -65.1491 -178.9865 -57.0723 59.0763 59.019 -179.0667 -62.9181 -57.1254 64.7888 -179.0626 -59.9999 177.5307 58.2951 178.4963 56.027 -63.2086 62.4959 -59.9734 -179.209 -178.8303 -57.5456 59.8252 59.3422 -179.3732 -62.0024 -57.0662 64.2184 -178.4108 -52.8555 -172.6478 68.9413 71.2774 -48.5149 -166.9257 -171.3979 68.8098 -49.6011 61.5287 -178.0499 -58.4467 -61.0002 59.4213 179.0244 -178.6762 -58.2547 61.3484 -178.6898 59.4383 -56.9718 60.0125 -61.8593 -178.2694 -57.4771 -179.349 64.2409 -179.7071 59.6203 -59.0689 -57.2744 -177.9469 63.3638 57.9288 -62.7438 178.567 -60.8794 57.5366 179.2852 58.3629 176.7788 -61.4726 178.6208 -62.9633 58.7853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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= 9316 NPrTT= 45522 LenC2= 7334 LenP2D= 23196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.29D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00284 0.00290 0.00335 0.00346 0.00351 0.00360 0.00377 0.00397 0.00434 0.00644 0.00988 0.01414 0.03411 0.03448 0.03467 0.03483 0.03506 0.03531 0.03570 0.04723 0.04794 0.04804 0.04807 0.04819 0.04892 0.04914 0.04966 0.05278 0.05402 0.05451 0.05487 0.05563 0.05572 0.05787 0.05937 0.06131 0.06419 0.08345 0.08349 0.08419 0.08451 0.08464 0.08688 0.10984 0.11353 0.11872 0.12197 0.12197 0.12274 0.12289 0.12297 0.12476 0.12995 0.13682 0.15119 0.15993 0.16000 0.16002 0.16013 0.16048 0.16304 0.17100 0.17384 0.18553 0.21218 0.21868 0.21902 0.21925 0.22090 0.22699 0.23462 0.23771 0.25294 0.25434 0.29067 0.29257 0.29301 0.29330 0.29354 0.29508 0.29801 0.30130 0.30829 0.32623 0.33684 0.33947 0.33978 0.33983 0.33996 0.33997 0.33999 0.34005 0.34015 0.34037 0.34060 0.34074 0.34090 0.34112 0.34161 0.34176 0.34193 0.34205 0.34225 0.34245 0.34324 0.34354 0.34547 0.34808 0.36907 0.41526 0.43085 0.47875 0.53399 RFO step: Lambda=-4.55900396D-08. 1 2 3 0.00164545 0.00000221 0.00000000 0.00000113 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.77772 2.78149 2.76888 1.87711 2.92134 2.92109 2.09876 2.09468 2.91986 2.09840 2.09802 2.93463 2.09872 2.10010 2.92034 2.09762 2.09751 2.92489 2.92473 2.10083 2.92144 2.09811 2.09776 2.89321 2.09223 2.09282 2.09329 2.09025 2.08766 2.09304 2.09028 2.09077 2.10442 2.10397 2.89107 2.10074 2.10187 2.09837 2.08426 1.97757 1.85127 1.97244 1.90631 1.89905 1.90645 1.91927 1.85671 1.97517 1.90628 1.90781 1.90772 1.90885 1.85409 2.00653 1.89545 1.90854 1.89458 1.89851 1.85421 1.97861 1.90722 1.90680 1.90715 1.90555 1.85441 1.95874 1.92648 1.87871 1.92691 1.88511 1.88531 1.96711 1.90440 1.90580 1.91273 1.91406 1.85641 1.96442 1.91869 1.91812 1.89617 1.89886 1.86472 1.92852 1.93554 1.95421 1.88056 1.88363 1.87870 1.93028 1.94265 1.94388 1.87968 1.88053 1.88423 1.88339 1.91544 1.91313 1.93573 1.93114 1.88512 1.84051 1.91752 1.93092 1.92705 1.94299 1.90432 1.93326 1.93589 1.85268 1.90711 1.93073 1.90364 -3.13295 -1.02170 1.04594 3.01900 0.94226 -1.16140 0.84592 -1.27500 2.94260 -3.12813 -0.99870 1.02306 1.02907 -3.12468 -1.10292 -0.99098 1.13845 -3.12297 -3.06069 -0.93485 1.08146 -0.93478 1.19106 -3.07581 1.09667 -3.06067 -1.04436 3.13270 -1.01876 1.00334 1.00407 3.13579 -1.12529 -1.01907 1.11265 3.13475 -1.10374 3.02200 0.96820 3.05312 0.89567 -1.15812 1.04266 -1.11479 3.11461 3.14067 -1.01346 1.00892 1.00891 3.13796 -1.12285 -1.01245 1.11660 3.13898 -1.03312 -3.11724 1.06713 1.12409 -0.96004 -3.05885 -3.10129 1.09777 -1.00104 1.08945 -3.10494 -1.00123 -1.08632 1.00247 3.10619 3.13917 -1.05522 1.04850 3.12508 1.00885 -1.03883 1.00073 -1.11550 3.12001 -1.03101 3.13594 1.08826 -3.13711 1.04754 -1.04413 -1.00808 -3.10662 1.08490 1.01587 -1.08267 3.10885 -1.04969 1.08807 -3.09912 1.02069 -3.12473 -1.02874 3.13864 -1.00678 1.08921 -0.00003 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00009 -0.00005 0.00018 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00003 0.00003 0.00012 -0.00003 0.00013 -0.00006 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00000 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0.00038 0.00042 0.00068 0.00067 0.00073 0.00067 0.00066 0.00071 0.00070 0.00069 0.00075 0.00029 0.00033 0.00031 0.00036 0.00040 0.00038 0.00035 0.00039 0.00037 0.00087 0.00083 0.00086 0.00082 0.00078 0.00082 0.00080 0.00076 0.00079 0.00017 0.00021 0.00027 0.00019 0.00023 0.00029 0.00017 0.00022 0.00027 -0.00020 -0.00017 -0.00034 -0.00016 -0.00013 -0.00030 -0.00027 -0.00024 -0.00040 0.00004 0.00004 0.00006 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00005 0.00007 -0.00007 0.00003 -0.00010 0.00025 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00002 0.00009 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00010 0.00002 0.00005 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00017 -0.00003 -0.00005 0.00000 -0.00005 -0.00004 -0.00008 0.00002 -0.00005 0.00001 0.00003 0.00007 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00003 0.00007 -0.00002 -0.00008 -0.00001 0.00006 -0.00003 -0.00005 -0.00002 -0.00012 0.00002 0.00018 -0.00001 -0.00005 0.00002 -0.00009 0.00011 0.00002 -0.00001 0.00009 0.00011 0.00001 0.00107 0.00108 0.00118 0.00022 0.00010 0.00016 -0.00027 -0.00022 -0.00026 -0.00023 -0.00019 -0.00022 -0.00025 -0.00020 -0.00024 -0.00009 -0.00007 -0.00013 -0.00011 -0.00010 -0.00015 -0.00015 -0.00014 -0.00019 0.00040 0.00036 0.00041 0.00036 0.00032 0.00037 0.00038 0.00035 0.00039 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00017 0.00025 0.00016 0.00020 0.00029 0.00020 0.00017 0.00026 0.00016 -0.00011 -0.00010 -0.00017 -0.00015 -0.00014 -0.00021 -0.00014 -0.00014 -0.00021 0.00021 0.00020 0.00025 0.00023 0.00022 0.00027 0.00024 0.00022 0.00027 0.00073 0.00075 0.00069 0.00066 0.00068 0.00062 0.00074 0.00076 0.00070 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00008 0.00006 0.00006 -0.00038 -0.00032 -0.00025 -0.00042 -0.00035 -0.00029 -0.00030 -0.00023 -0.00017 -0.00009 -0.00004 0.00000 0.00013 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00002 0.00010 0.00006 0.00000 0.00002 0.00019 -0.00007 -0.00001 0.00009 -0.00004 -0.00002 0.00005 0.00009 -0.00003 -0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00010 0.00000 0.00005 -0.00003 0.00005 0.00005 -0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00004 0.00015 0.00002 -0.00010 -0.00002 -0.00005 -0.00001 -0.00012 0.00003 -0.00004 0.00006 0.00005 0.00003 -0.00004 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00017 -0.00007 -0.00007 -0.00009 0.00010 -0.00005 -0.00015 -0.00008 0.00005 0.00035 0.00003 -0.00020 0.00000 0.00017 -0.00010 -0.00018 0.00021 -0.00009 0.00005 0.00001 -0.00014 0.00174 0.00145 0.00171 0.00065 0.00077 0.00085 -0.00046 -0.00041 -0.00042 -0.00035 -0.00030 -0.00031 -0.00046 -0.00041 -0.00042 -0.00111 -0.00106 -0.00109 -0.00119 -0.00115 -0.00118 -0.00116 -0.00112 -0.00115 0.00107 0.00096 0.00104 0.00105 0.00094 0.00102 0.00103 0.00093 0.00100 -0.00022 -0.00016 -0.00023 -0.00022 -0.00016 -0.00023 -0.00026 -0.00021 -0.00028 0.00053 0.00061 0.00055 0.00062 0.00071 0.00065 0.00055 0.00064 0.00058 0.00057 0.00057 0.00056 0.00052 0.00051 0.00050 0.00056 0.00055 0.00054 0.00051 0.00053 0.00057 0.00059 0.00061 0.00065 0.00059 0.00061 0.00065 0.00160 0.00158 0.00155 0.00149 0.00147 0.00144 0.00154 0.00152 0.00149 0.00015 0.00018 0.00024 0.00016 0.00019 0.00024 0.00025 0.00028 0.00034 -0.00058 -0.00049 -0.00059 -0.00058 -0.00049 -0.00058 -0.00057 -0.00047 -0.00057 2.77763 2.78145 2.76888 1.87724 2.92136 2.92109 2.09876 2.09468 2.91987 2.09839 2.09803 2.93463 2.09872 2.10012 2.92036 2.09762 2.09751 2.92486 2.92473 2.10084 2.92148 2.09810 2.09777 2.89322 2.09222 2.09283 2.09330 2.09026 2.08767 2.09305 2.09029 2.09077 2.10443 2.10398 2.89114 2.10072 2.10196 2.09843 2.08426 1.97759 1.85146 1.97237 1.90631 1.89914 1.90640 1.91925 1.85676 1.97526 1.90625 1.90777 1.90773 1.90880 1.85412 2.00654 1.89542 1.90849 1.89462 1.89852 1.85423 1.97851 1.90722 1.90685 1.90712 1.90560 1.85445 1.95868 1.92647 1.87876 1.92691 1.88510 1.88535 1.96726 1.90442 1.90570 1.91271 1.91402 1.85640 1.96430 1.91872 1.91808 1.89623 1.89891 1.86475 1.92848 1.93553 1.95416 1.88059 1.88367 1.87874 1.93026 1.94270 1.94387 1.87968 1.88050 1.88424 1.88356 1.91538 1.91307 1.93564 1.93124 1.88507 1.84035 1.91744 1.93097 1.92741 1.94302 1.90412 1.93326 1.93606 1.85258 1.90692 1.93094 1.90355 -3.13289 -1.02169 1.04580 3.02074 0.94371 -1.15968 0.84657 -1.27423 2.94345 -3.12859 -0.99911 1.02264 1.02872 -3.12498 -1.10323 -0.99144 1.13804 -3.12339 -3.06180 -0.93591 1.08037 -0.93598 1.18991 -3.07699 1.09551 -3.06179 -1.04551 3.13377 -1.01780 1.00438 1.00512 3.13673 -1.12427 -1.01804 1.11357 3.13575 -1.10396 3.02184 0.96797 3.05291 0.89551 -1.15835 1.04240 -1.11500 3.11432 3.14120 -1.01284 1.00947 1.00953 3.13867 -1.12220 -1.01190 1.11724 3.13956 -1.03254 -3.11667 1.06769 1.12461 -0.95952 -3.05835 -3.10073 1.09833 -1.00050 1.08995 -3.10441 -1.00066 -1.08573 1.00309 3.10684 3.13976 -1.05461 1.04914 3.12668 1.01043 -1.03728 1.00222 -1.11403 3.12144 -1.02947 3.13746 1.08975 -3.13696 1.04772 -1.04389 -1.00792 -3.10643 1.08514 1.01612 -1.08239 3.10919 -1.05027 1.08758 -3.09971 1.02011 -3.12522 -1.02933 3.13808 -1.00726 1.08864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007651 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343229e-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 1 1 2 2 3 3 3 3 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 13 13 13 14 14 12 13 14 40 4 5 15 16 6 17 18 7 19 20 8 21 22 10 11 23 9 24 25 12 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 1.4699 1.4719 1.4652 0.9933 1.5459 1.5458 1.1106 1.1085 1.5451 1.1104 1.1102 1.5529 1.1106 1.1113 1.5454 1.11 1.11 1.5478 1.5477 1.1117 1.546 1.1103 1.1101 1.531 1.1072 1.1075 1.1077 1.1061 1.1047 1.1076 1.1061 1.1064 1.1136 1.1134 1.5299 1.1117 1.1123 1.1104 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 10 10 11 6 6 6 9 9 24 8 8 8 12 12 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 9 9 34 1 1 1 14 14 36 2 2 2 13 13 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 40 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 113.3062 106.0699 113.0127 109.2238 108.8073 109.2314 109.9659 106.3815 113.169 109.2219 109.3096 109.3042 109.3689 106.2316 114.9657 108.6015 109.3514 108.5512 108.7766 106.2386 113.3658 109.2758 109.2516 109.2714 109.1801 106.2497 112.2276 110.379 107.6421 110.4038 108.009 108.0201 112.7073 109.1142 109.1943 109.5913 109.6678 106.3646 112.5527 109.9326 109.9004 108.6424 108.7969 106.8405 110.4958 110.8981 111.9678 107.7484 107.9241 107.6418 110.5971 111.3059 111.3761 107.6975 107.7466 107.9584 107.9105 109.7469 109.6144 110.9093 110.6462 108.0093 105.4532 109.8658 110.6334 110.412 111.325 109.1096 110.7675 110.9182 106.1507 109.2691 110.6225 109.0707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 40 40 40 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 36 36 36 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 34 35 14 36 37 13 38 39 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 23 10 11 23 10 11 23 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 1 34 35 1 34 35 1 34 35 2 38 39 2 38 39 2 38 -179.5046 -58.5392 59.9277 172.976 53.9877 -66.5431 48.4675 -73.0519 168.5985 -179.2288 -57.2213 58.6172 58.9613 -179.0312 -63.1927 -56.7789 65.2286 -178.9329 -175.3648 -53.5627 61.9633 -53.5591 68.2429 -176.2311 62.8346 -175.3633 -59.8373 179.4906 -58.3708 57.4871 57.5291 179.6677 -64.4744 -58.3885 63.7501 179.608 -63.2397 173.1476 55.474 174.931 51.3183 -66.3553 59.7401 -63.8726 178.4538 179.9473 -58.0668 57.8068 57.8062 179.7921 -64.3343 -58.0094 63.9766 179.8501 -59.1933 -178.6049 61.142 64.4056 -55.006 -175.2592 -177.6906 62.8978 -57.3554 62.4208 -177.9 -57.3663 -62.2416 57.4376 177.9713 179.8614 -60.4594 60.0743 179.054 57.8031 -59.5206 57.3377 -63.9132 178.7632 -59.0727 179.6764 62.3527 -179.7432 60.0196 -59.8241 -57.7588 -177.996 62.1602 58.2049 -62.0323 178.124 -60.1427 62.342 -177.5666 58.4813 -179.034 -58.9426 179.831 -57.6843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798121 0.000000 7.514088 9.958283 0.000000 6.302502 8.849529 1.531362 0.000000 8.814602 11.318685 1.532464 2.526923 0.000000 4.953757 7.445624 2.560623 1.531512 3.909793 0.000000 10.081397 12.514868 2.569345 3.917365 1.540017 5.127994 0.000000 3.788880 6.409402 3.931322 2.560520 5.087189 1.530792 6.449654 0.000000 2.427328 5.004334 5.086860 3.909526 6.402568 2.526507 7.654099 1.532112 0.000000 10.218627 12.676283 3.025003 4.403006 2.512337 5.382036 1.530837 6.769120 7.827668 0.000000 11.362651 13.842786 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14.075458 14.766195 13.994948 4.609277 4.334961 3.095950 2.510936 0.000000 3.367963 2.064569 10.941824 9.695511 12.264710 8.362149 13.551990 7.129147 5.789625 13.843199 14.796400 4.601133 2.178454 1.102945 10.988792 10.987178 9.836235 9.808890 12.314025 12.400234 8.410522 8.450111 13.528901 7.322437 7.277105 5.914277 5.843794 13.962354 14.830040 13.119855 14.975447 15.713759 14.775451 4.768614 4.864176 2.521769 2.558098 1.802725 0.000000 2.317296 0.993323 8.995581 7.945156 10.410956 6.507485 11.549465 5.585881 4.136589 11.871607 12.871187 3.563835 2.521352 1.984778 8.823279 9.077380 8.363485 8.054918 10.470067 10.753302 6.253029 6.651196 11.357334 6.168254 5.738144 4.353828 3.712454 12.170477 12.780915 11.094379 13.213930 13.700863 12.850010 3.753185 4.400889 2.837468 3.562796 2.444374 2.864637 0.000000 2.9162213 0.1091705 0.1079623 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= 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 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 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= 9316 NPrTT= 45522 LenC2= 7318 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.37D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 177 177 178 178 178 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.031316839284 -622.148364423827 -0.117047584543 -622.429669922799 -0.281305498972 -622.438402155221 -0.008732232422 -622.442990973387 -0.004588818166 -622.443064595622 -0.000073622235 -622.443070771571 -0.000006175949 -622.443023938762 0.000046832809 -622.443024191471 -0.000000252709 -622.443024205799 -0.000000014328 -622.443024240967 -0.000000035168 -622.443024242074 -0.000000001106 -622.443024242206 -0.000000000133 -622.443024242206 0.000000000000 -622.443024242 14 6.200544647883e+02 -3.186148260843e+03 1.075617760005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78988734e-01 4.48203896e-01 5.36355615e-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 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 0.001480473 -0.029988887 0.001188615 0.008296432 -0.003198058 -0.029303260 -0.002788985 0.008600207 0.002998516 -0.003433154 -0.002905968 -0.002984473 0.003911679 -0.005085887 -0.005194257 0.002796883 0.003883911 0.000105001 -0.001087463 0.000706074 0.007662125 -0.001455551 -0.006867467 -0.000576670 -0.005976193 -0.000362767 -0.000030103 0.004123734 -0.008050711 -0.001657826 -0.001324743 0.002892870 -0.003384316 0.016006997 0.002077399 -0.000973428 -0.014269502 -0.003009584 -0.003760209 0.004347171 0.002796743 0.011689608 -0.000434889 -0.004564528 -0.006917468 0.001701986 -0.006448314 0.004913390 0.001402980 0.004473095 0.006704871 -0.000231514 0.006787099 -0.005166047 -0.000866987 0.006117223 -0.005625228 0.001017698 0.003516361 0.007173248 -0.000987662 -0.004621608 -0.006488515 -0.000358406 -0.006205465 0.005264517 -0.001597926 -0.004091436 -0.007485797 0.000948572 0.005116083 0.006747702 0.000000022 0.006274468 -0.005465747 0.000033894 -0.003612586 0.005903566 -0.000769372 -0.002371546 -0.006333572 -0.001233629 0.003797973 0.006266022 0.006645833 -0.003171054 0.000915964 -0.005536832 -0.004361252 0.001016623 0.000761067 0.003674297 0.006506438 0.005970645 -0.003485876 -0.000353625 0.001006689 0.006144763 -0.005094715 0.001251568 0.010121082 -0.008095305 0.002554424 0.009201181 0.010099399 -0.003917550 0.009579143 -0.006987963 -0.003047758 0.008330390 0.010013727 0.002717873 -0.001277146 0.014598144 -0.006784870 0.011366934 0.008128429 -0.010873635 -0.011777157 -0.006017381 0.029988887 0.006827416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.464322206601 -622.464347538395 -0.000025331794 -622.464347125162 0.000000413233 -622.464347732237 -0.000000607075 -622.464347733693 -0.000000001456 -622.464347734853 -0.000000001160 -622.464347734892 -0.000000000038 -622.464347734901 -0.000000000009 -622.464347735 8 6.191227272831e+02 -3.165609899285e+03 1.065669500189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766735 -18.744132 -9.944666 -9.944023 -9.938759 -9.896266 -9.894337 -9.893186 -9.889161 -9.887103 -9.884859 -9.883452 -9.876400 -9.875984 -0.938295 -0.908538 -0.735356 -0.723840 -0.698233 -0.672216 -0.641134 -0.606902 -0.596848 -0.554824 -0.542308 -0.521054 -0.513160 -0.490911 -0.450239 -0.440004 -0.431597 -0.420685 -0.407232 -0.397873 -0.384701 -0.377054 -0.375196 -0.364600 -0.354863 -0.348627 -0.343109 -0.331040 -0.328367 -0.318655 -0.304922 -0.301232 -0.297139 -0.286971 -0.283283 -0.275830 -0.274511 -0.269415 -0.268678 -0.266910 -0.255238 -0.211189 -0.206516 0.037845 0.078754 0.081968 0.085505 0.087953 0.098266 0.104164 0.107156 0.115862 0.118936 0.122533 0.133382 0.134837 0.141768 0.146059 0.150754 0.152775 0.155586 0.159326 0.166618 0.172391 0.175675 0.178995 0.182362 0.188810 0.192002 0.193138 0.194482 0.199353 0.204949 0.208128 0.214986 0.218155 0.230229 0.233449 0.235163 0.242539 0.256019 0.259241 0.268870 0.280847 0.284084 0.292387 0.302282 0.304513 0.315216 0.316962 0.325635 0.328942 0.336115 0.342843 0.346709 0.351388 0.353951 0.357067 0.368669 0.389711 0.396443 0.403850 0.423439 0.428112 0.447556 0.451245 0.467833 0.476542 0.488262 0.499009 0.505685 0.510928 0.535663 0.546412 0.550967 0.563392 0.607633 0.653139 0.722659 0.748583 0.765131 0.837573 0.838160 0.846526 0.866847 0.883475 0.894563 0.909796 0.943443 0.951842 0.960432 0.972163 0.977931 0.979339 0.981019 1.009411 1.016820 1.028993 1.037924 1.048437 1.053899 1.065905 1.089917 1.106530 1.108372 1.125353 1.132595 1.134362 1.148366 1.161425 1.173677 1.179656 1.187302 1.202526 1.210250 1.241838 1.254985 1.292615 1.308198 1.344106 1.436514 1.541375 1.641323 1.748365 22.463931 22.492483 22.528472 22.563243 22.585037 22.606656 22.639202 22.642448 22.665401 22.677512 22.687928 22.695437 41.488884 41.530089 29.118228 29.119235 15.958726 15.959329 15.959284 15.960165 15.958393 15.957128 15.958121 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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 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 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85941 0.94107 0.91832 0.94102 1.11675 1.35368 0.16501 0.38979 0.48064 1.13236 0.85950 0.94732 0.90623 1.09346 1.27300 1.06821 0.32785 0.48382 0.35689 1.17430 0.81421 0.72332 0.62084 0.85953 0.87932 0.91504 0.04895 0.14728 0.20895 1.17431 0.81421 0.72302 0.62217 0.85903 0.87767 0.91423 0.04728 0.14386 0.20672 1.17433 0.81419 0.72420 0.62659 0.85929 0.87618 0.91133 0.04382 0.14170 0.20411 1.17431 0.81422 0.72380 0.61893 0.85779 0.87762 0.91623 0.04683 0.14004 0.20924 1.17436 0.81418 0.72487 0.54472 0.85417 0.86045 0.88398 0.01998 0.04232 0.10316 1.17430 0.81424 0.72283 0.62048 0.85643 0.87988 0.91641 0.06064 0.14381 0.19025 1.17428 0.81421 0.72513 0.61435 0.85403 0.88206 0.93021 0.05464 0.13245 0.21483 1.17427 0.81434 0.72556 0.69216 0.91612 0.89787 0.88553 0.23437 0.19886 0.17711 1.17428 0.81430 0.72536 0.69496 0.88513 0.89754 0.91413 0.17755 0.19702 0.23537 1.17444 0.81416 0.74530 0.60768 0.77088 0.85179 0.95141 0.01928 0.12172 0.20717 1.17443 0.81419 0.74861 0.59039 0.75065 0.87747 0.95627 0.01839 0.10683 0.20992 1.17440 0.81424 0.74453 0.60439 0.93326 0.88377 0.77165 0.16250 0.15297 0.07693 0.51342 0.29736 0.51538 0.28080 0.51365 0.29367 0.51382 0.29407 0.51416 0.29703 0.51285 0.29918 0.51369 0.29089 0.51366 0.29148 0.51648 0.29124 0.51349 0.29609 0.51355 0.29447 0.51193 0.27517 0.51222 0.27836 0.50992 0.28712 0.51124 0.27838 0.51323 0.26447 0.51013 0.28436 0.51136 0.27676 0.51165 0.27605 0.51484 0.29429 0.51512 0.29638 0.51225 0.28463 0.51266 0.30081 0.51240 0.28664 0.51504 0.27867 0.48127 0.16747 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298058 -0.448634 -0.391738 -0.382487 -0.375748 -0.379007 -0.022171 -0.379272 -0.396186 -0.716193 -0.715618 -0.263835 -0.247154 -0.318648 0.189223 0.203815 0.192679 0.192118 0.188811 0.187967 0.195417 0.194854 0.192277 0.190416 0.191989 0.212896 0.209422 0.202965 0.210379 0.222300 0.205504 0.211876 0.212299 0.190874 0.188502 0.203119 0.186531 0.200960 0.206287 0.351269 0.00000 8.19079566e-01 7.86410665e-01 5.63804703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0819 1.9989 1.4330 3.2223 -110.4511 -90.6644 -90.6971 -12.7729 -12.8248 -0.1154 -13.1803 6.6065 6.5738 -12.7729 -12.8248 -0.1154 105.5350 -0.9328 -3.0157 -12.1714 77.3090 93.5380 0.7682 2.5313 -2.2725 8.7053 -13540.5502 -449.7663 -278.5901 -572.9318 -735.6787 42.7538 -1.1018 -3.8912 4.8206 -2175.0680 -2195.5877 -113.0678 -51.0918 -5.7514 15.2789 0 -622.4643477 3.464E-9 1.428E-5 -9.7991939,4.9117689,4.8874249,-9.4963336,-9.5349554,-0.0857912 C01 [X(C12H26O2)] 0.8190796 0.7864107 0.5638047 @ 0.000017729 0.000023581 -0.000021879 -0.000020735 0.000026234 0.000002966 -0.000002995 0.000005203 0.000011831 -0.000010391 0.000003686 -0.000000764 0.000004435 -0.000004800 -0.000014664 0.000012790 0.000000861 -0.000003417 -0.000000903 -0.000012732 0.000017559 0.000004964 -0.000011427 -0.000001213 -0.000012597 -0.000016105 -0.000000826 0.000001689 0.000000531 0.000007024 0.000000627 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-0.000007995 0.000023844 0.000016449 -0.000018311 -0.000002459 0.000000291 0.000039269 -0.000031752 -0.000013594 176.12719999999996 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000094600 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18596.inp" -scrdir="/scratch/" chk=000094600-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 000094600 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 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 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 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 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 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| 0.000109 0.000028 0.049806 0.019090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.147821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.3533109538 192 440 192 57 57 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 0 176.12719999999996 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813518 0.000000 7.579366 9.903113 0.000000 6.359490 8.797602 1.545905 0.000000 8.917403 11.297751 1.545773 2.578296 0.000000 4.999699 7.383269 2.580076 1.545122 3.961188 0.000000 10.191416 12.472861 2.612931 3.983855 1.552938 5.191934 0.000000 3.824171 6.362768 3.964444 2.582556 5.160754 1.545379 6.533428 0.000000 2.426692 4.930706 5.153482 3.959944 6.500297 2.573457 7.765225 1.545960 0.000000 10.483731 12.800302 3.161887 4.604905 2.574059 5.586425 1.547788 7.004513 8.097210 0.000000 11.451706 13.775204 3.954381 5.114267 2.545765 6.479502 1.547701 7.694610 9.031608 2.541917 0.000000 1.469908 4.128799 6.484325 5.141685 7.719730 3.938746 9.076644 2.559215 1.531021 9.471332 10.253348 0.000000 1.471903 2.465179 8.898495 7.592741 10.169741 6.326580 11.503239 5.012262 3.775479 11.839626 12.704895 2.457464 0.000000 2.388946 1.465227 9.940335 8.743150 11.297659 7.365017 12.549908 6.204475 4.799699 12.811404 13.826664 3.742356 1.529886 0.000000 7.665155 9.766806 1.110617 2.180346 2.180328 2.815899 2.813813 4.258685 5.278609 3.463898 4.207826 6.673397 9.025003 9.966540 0.000000 7.627673 9.987170 1.108458 2.173330 2.188203 2.791345 2.895358 4.234124 5.249091 2.856913 4.334516 6.638562 8.987002 9.959224 1.776669 0.000000 6.546915 9.156550 2.180180 1.110425 2.799557 2.180559 4.281492 2.809029 4.249641 4.774645 5.252661 5.256787 7.688560 8.927162 3.095718 2.534967 0.000000 6.560216 8.884324 2.181168 1.110226 2.811830 2.181249 4.243005 2.816686 4.254507 5.171161 5.172013 5.272368 7.704649 8.905136 2.529623 3.090604 1.776188 0.000000 9.022189 11.337244 2.172108 2.761406 1.110594 4.217877 2.177719 5.235442 6.646240 3.517908 2.698740 7.761255 10.208925 11.385720 2.554092 3.093717 3.056331 2.534932 0.000000 9.073848 11.600951 2.182412 2.839662 1.111327 4.266777 2.181210 5.307796 6.701648 2.805595 2.805011 7.825536 10.268167 11.461783 3.096950 2.518476 2.606119 3.189144 1.777285 0.000000 5.114217 7.185889 2.811612 2.179883 4.255687 1.110011 5.302745 2.180052 2.798584 5.766836 6.645893 4.229739 6.490456 7.386541 2.590806 3.116459 3.095878 2.534050 4.435342 4.804893 0.000000 5.104812 7.525886 2.804277 2.179528 4.242684 1.109956 5.326432 2.178826 2.798730 5.405304 6.703025 4.219407 6.479876 7.420300 3.138081 2.557087 2.537721 3.096019 4.749602 4.435935 1.775851 0.000000 10.196914 12.305185 2.804730 4.220031 2.166558 5.262152 1.111711 6.658475 7.792587 2.166913 2.166982 9.152346 11.540158 12.511364 2.548244 3.194397 4.767690 4.373594 2.523525 3.083778 5.137223 5.468693 0.000000 4.130738 6.852885 4.248774 2.810243 5.272658 2.178206 6.715831 1.110272 2.184895 7.111949 7.785140 2.788224 5.160110 6.463538 4.789329 4.424977 2.579319 3.142109 5.396854 5.184324 3.094159 2.530572 7.015360 0.000000 4.143077 6.478789 4.254012 2.809396 5.282488 2.179107 6.697210 1.110085 2.185743 7.391603 7.735368 2.802958 5.173221 6.425581 4.450892 4.771589 3.128278 2.586894 5.120714 5.502355 2.535505 3.093845 6.760619 1.777498 0.000000 2.636804 5.137103 5.273499 4.253471 6.680254 2.807955 7.859465 2.186967 1.107158 7.977529 9.197327 2.157203 4.027549 4.882146 5.459199 5.133255 4.451513 4.792686 6.999873 6.816914 3.124117 2.576264 7.935670 2.547577 3.102954 0.000000 2.642989 4.616657 5.291337 4.261539 6.699015 2.821081 7.857363 2.186788 1.107472 8.243685 9.166880 2.159441 4.027758 4.819265 5.181172 5.450581 4.795562 4.453691 6.797829 7.070659 2.590373 3.146839 7.726832 3.102331 2.537909 1.778411 0.000000 10.616577 13.066618 3.525073 4.766778 2.825128 5.810133 2.196209 7.119182 8.260545 1.107722 2.829692 9.560785 11.925237 12.954385 4.108229 3.114215 4.676229 5.401749 3.807392 2.601191 6.184938 5.554881 3.095486 7.053384 7.560440 8.088633 8.548484 0.000000 11.478928 13.724861 4.172988 5.658812 3.536143 6.601062 2.200119 8.051805 9.102069 1.106115 2.759117 10.505364 12.856188 13.784782 4.304502 3.877663 5.873349 6.174323 4.356281 3.810799 6.689502 6.403401 2.533015 8.198520 8.425222 8.963317 9.188028 1.788171 0.000000 9.785408 12.032270 2.864187 4.314365 2.861717 5.025824 2.212556 6.504113 7.445760 1.104742 3.516998 8.875969 11.178732 12.066651 3.061167 2.277546 4.590576 5.028884 3.884335 3.200987 5.142318 4.704353 2.512122 6.684260 7.001274 7.236407 7.547985 1.789060 1.784549 0.000000 11.639967 14.089573 4.297976 5.305960 2.817388 6.732106 2.197325 7.854314 9.241934 2.813132 1.107590 10.396247 12.848828 14.028250 4.794824 4.573260 5.209432 5.430253 3.054146 2.621135 7.067867 6.894758 3.096581 7.787243 7.940014 9.366314 9.503809 2.649225 3.120276 3.847694 0.000000 12.360524 14.625190 4.797697 6.077185 3.518742 7.365652 2.205213 8.652971 9.934512 2.784500 1.106129 11.208323 13.648962 14.723146 4.912099 5.065262 6.270617 6.169217 3.725452 3.822831 7.449302 7.526679 2.523004 8.787193 8.720784 10.057983 10.013126 3.181064 2.541461 3.790055 1.787495 0.000000 11.475475 13.739096 4.210918 5.178550 2.787800 6.593748 2.206294 7.700353 9.083506 3.515143 1.106386 10.233112 12.679766 13.836144 4.369873 4.828791 5.378257 4.996849 2.475260 3.161723 6.706394 6.990539 2.521666 7.835369 7.581607 9.379103 9.178144 3.848495 3.780980 4.382992 1.788262 1.789490 0.000000 2.122938 4.253687 6.712476 5.305947 7.851090 4.268957 9.244857 2.827299 2.191145 9.809306 10.334804 1.113610 2.710098 4.042894 6.843360 7.038767 5.480052 5.200458 7.733965 8.007995 4.461829 4.794052 9.275559 3.149881 2.613653 3.094064 2.526058 9.941888 10.842575 9.292550 10.512031 11.311651 10.194749 0.000000 2.121079 4.826341 6.690769 5.292228 7.827313 4.253453 9.238926 2.821591 2.187624 9.575961 10.354454 1.113374 2.718816 4.126224 7.051679 6.785273 5.170531 5.490587 7.907148 7.774390 4.789401 4.428913 9.444862 2.591452 3.166919 2.520360 3.093293 9.536376 10.642460 9.030281 10.378585 11.344078 10.370877 1.801774 0.000000 2.124701 2.722072 9.062609 7.695122 10.261379 6.533953 11.632996 5.141502 4.085219 12.107991 12.763465 2.677065 1.111664 2.182352 9.156837 9.282704 7.822834 7.646423 10.179652 10.391837 6.653051 6.864075 11.641634 5.336615 5.061042 4.594632 4.252111 12.222746 13.132194 11.512090 12.929257 13.729685 12.641907 2.449889 3.020605 0.000000 2.134814 3.436729 9.149267 7.803383 10.361277 6.619718 11.735292 5.255017 4.161790 12.014302 12.899171 2.786977 1.112260 2.194378 9.402770 9.182926 7.741351 7.974535 10.439097 10.340656 6.953388 6.693861 11.874037 5.166142 5.497814 4.281772 4.659659 11.997595 13.056777 11.382778 12.948902 13.869693 12.910774 3.168176 2.582165 1.811765 0.000000 2.639726 2.131125 9.969753 8.853555 11.368694 7.425276 12.570098 6.380894 4.917903 12.697021 13.897654 4.053985 2.166747 1.110410 10.026348 9.864973 9.003319 9.148965 11.563320 11.499616 7.486099 7.313838 12.559869 6.587690 6.780021 4.746556 5.001037 12.809492 13.651895 11.899054 14.075459 14.766195 13.994948 4.609277 4.334961 3.095950 2.510936 0.000000 3.367964 2.064569 10.941824 9.695511 12.264709 8.362148 13.551990 7.129147 5.789625 13.843199 14.796400 4.601133 2.178453 1.102945 10.988792 10.987177 9.836234 9.808890 12.314025 12.400233 8.410522 8.450110 13.528901 7.322437 7.277105 5.914277 5.843795 13.962354 14.830040 13.119855 14.975447 15.713759 14.775452 4.768614 4.864175 2.521770 2.558098 1.802725 0.000000 2.317296 0.993323 8.995581 7.945156 10.410955 6.507484 11.549464 5.585880 4.136589 11.871607 12.871186 3.563835 2.521352 1.984778 8.823278 9.077379 8.363485 8.054918 10.470067 10.753301 6.253029 6.651195 11.357334 6.168254 5.738143 4.353827 3.712453 12.170477 12.780914 11.094379 13.213930 13.700862 12.850010 3.753185 4.400888 2.837468 3.562795 2.444373 2.864637 0.000000 C12H26O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,11,6,4,8,3,9,5,14,12,13,7,2,1/E:(1,2)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s7;s7;s1s9;s1;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9162214 0.1091705 0.1079623 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= 9316 NPrTT= 45522 LenC2= 7318 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.37D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 177 178 178 178 178 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.088504138087 -622.196942003447 -0.108437865360 -622.451542492891 -0.254600489444 -622.459326544177 -0.007784051286 -622.464098279482 -0.004771735305 -622.464160849281 -0.000062569799 -622.464168612524 -0.000007763243 -622.464386057165 -0.000217444641 -622.464386201711 -0.000000144545 -622.464386236837 -0.000000035126 -622.464386260829 -0.000000023992 -622.464386262655 -0.000000001826 -622.464386262751 -0.000000000096 -622.464386262771 -0.000000000020 -622.464386263 14 6.191225494437e+02 -3.165609603043e+03 1.065669356383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 402653184 MDV= 230868675 LenX= 230868675 LenY= 230831370 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= 18528 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258736. 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= 18528 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= 7.70D-15 1.00D-09 XBig12= 1.19D+02 2.17D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 7.98D+00 3.93D-01. 120 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 2.20D-02 1.17D-02. 119 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 4.26D-06 1.69D-04. 45 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 1.26D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 3.35D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 527 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.892 0.406 121.602 2.127 0.263 116.230 216.393 0.723 199.394 0.656 4.416 200.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.400S 2017-06-21T05:45:26.000+02:00 -18.76674 -18.74414 -9.94467 -9.94402 -9.93876 -9.89627 -9.89434 -9.89319 -9.88916 -9.88710 -9.88486 -9.88346 -9.87640 -9.87599 -0.93830 -0.90854 -0.73536 -0.72384 -0.69823 -0.67222 -0.64114 -0.60690 -0.59685 -0.55482 -0.54231 -0.52105 -0.51316 -0.49091 -0.45024 -0.44000 -0.43160 -0.42069 -0.40723 -0.39787 -0.38471 -0.37705 -0.37520 -0.36460 -0.35486 -0.34863 -0.34311 -0.33104 -0.32837 -0.31866 -0.30492 -0.30123 -0.29714 -0.28697 -0.28328 -0.27583 -0.27451 -0.26942 -0.26868 -0.26691 -0.25524 -0.21119 -0.20652 0.03784 0.07876 0.08197 0.08550 0.08795 0.09827 0.10416 0.10716 0.11586 0.11894 0.12253 0.13338 0.13484 0.14177 0.14606 0.15075 0.15277 0.15559 0.15933 0.16661 0.17239 0.17567 0.17899 0.18236 0.18881 0.19200 0.19313 0.19448 0.19935 0.20495 0.20813 0.21499 0.21815 0.23023 0.23345 0.23516 0.24254 0.25602 0.25924 0.26887 0.28083 0.28408 0.29239 0.30228 0.30451 0.31521 0.31696 0.32564 0.32894 0.33611 0.34284 0.34671 0.35139 0.35394 0.35707 0.36866 0.38971 0.39644 0.40385 0.42344 0.42811 0.44756 0.45125 0.46783 0.47654 0.48826 0.49901 0.50568 0.51093 0.53566 0.54641 0.55097 0.56338 0.60763 0.65314 0.72265 0.74857 0.76512 0.83757 0.83816 0.84652 0.86684 0.88347 0.89456 0.90979 0.94344 0.95183 0.96043 0.97216 0.97793 0.97934 0.98101 1.00941 1.01682 1.02899 1.03792 1.04843 1.05390 1.06590 1.08991 1.10653 1.10837 1.12535 1.13259 1.13436 1.14836 1.16142 1.17367 1.17966 1.18730 1.20253 1.21025 1.24183 1.25499 1.29261 1.30820 1.34411 1.43651 1.54138 1.64132 1.74836 22.46393 22.49248 22.52847 22.56324 22.58503 22.60665 22.63920 22.64244 22.66540 22.67751 22.68792 22.69543 41.48888 41.53009 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298033 -0.448639 -0.391773 -0.382489 -0.375766 -0.379015 -0.022098 -0.379277 -0.396220 -0.716303 -0.715623 -0.263798 -0.247228 -0.318628 0.189237 0.203825 0.192688 0.192122 0.188812 0.187973 0.195424 0.194855 0.192257 0.190421 0.191991 0.212903 0.209429 0.203004 0.210403 0.222315 0.205505 0.211881 0.212292 0.190867 0.188487 0.203135 0.186536 0.200966 0.206285 0.351279 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 O O C C C C C C C C C C C C -0.298033 -0.097360 0.001289 0.002322 0.001019 0.011263 0.170159 0.003135 0.026112 -0.080582 -0.085945 0.115557 0.142442 0.088623 0.00000 8.15161135e-01 -8.16564188e-01 -5.25240188e-01 1.83892090e+02 4.05936771e-01 1.21601868e+02 2.12653582e+00 2.62765695e-01 1.16230471e+02 -7.8615 -0.0006 0.0005 0.0007 2.0091 15.6539 20.9525 27.5619 29.3705 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 17.7380 26.5672 29.1147 46.3886 61.4291 76.1289 94.4045 99.1272 116.0274 138.5869 145.4416 152.9088 177.7588 182.3344 210.6980 239.7066 256.2165 314.6932 333.1761 377.4622 403.8520 418.7339 475.6578 479.0122 494.7690 537.8137 722.9950 735.5236 765.2216 807.7093 821.6299 825.3621 871.4970 891.7531 910.1928 935.2087 951.6415 969.9176 975.9083 1003.1312 1005.8605 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