Gaussian 09 GINC-KIMIK2027 CBGUSER 000091855 EM64L-G09RevD.01 18-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 220.1812999999999 0 1 AuxInfo=1/0/N:8,17,13,4,18,15,16,10,11,14,12,7,9,6,5,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s7;s5;s5;s6;s6;s9s12;s10;s11;s9;s15s16;s4;s4;s7;s8;s8;s8;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10610.inp" -scrdir="/scratch/" chk=000091855.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 000091855 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 2 25 3 4 5 6 7 8 19 20 10 11 12 13 9 21 22 23 24 14 17 15 26 16 27 14 28 29 30 31 32 18 33 18 34 35 36 37 38 1.4541 0.9728 1.5521 1.5773 1.4917 1.3657 1.3675 1.5289 1.1009 1.0857 1.3948 1.3949 1.3949 1.4935 1.3949 1.084 1.0951 1.0942 1.094 1.3948 1.4913 1.395 1.0868 1.3949 1.084 1.3949 1.0869 1.1003 1.0841 1.0883 1.0869 1.3949 1.0861 1.3948 1.0861 1.0954 1.0953 1.0945 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 2 2 2 8 8 19 2 2 10 3 3 12 3 3 9 4 4 4 22 22 23 7 7 14 5 5 15 5 5 16 6 6 14 6 6 6 29 29 30 9 9 12 10 10 18 11 11 18 9 9 9 35 35 36 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 25 3 4 5 4 5 5 6 7 7 8 19 20 19 20 20 10 11 11 12 13 13 9 21 21 22 23 24 23 24 24 14 17 17 15 26 26 16 27 27 14 28 28 29 30 31 30 31 31 12 32 32 18 33 33 18 34 34 35 36 37 36 37 37 16 38 38 108.0701 108.4968 103.5256 108.2092 108.6856 111.7264 115.6916 118.8338 116.9194 124.2467 115.9069 107.0007 115.7146 105.2703 107.3289 104.5124 119.9948 120.0037 120.0015 117.8912 123.0806 119.0282 117.8576 124.0618 118.0806 109.8447 111.5816 111.5586 107.6257 107.4228 108.6401 120.0025 119.9914 120.0062 119.9964 121.1611 118.8415 120.0011 123.2326 116.7648 120.0053 121.1016 118.893 108.4203 115.3569 112.8351 102.3427 102.5981 113.7163 119.9967 120.7532 119.25 120.0003 120.0056 119.9941 119.999 120.0412 119.9598 110.8399 111.4887 110.0775 107.0167 108.881 108.4346 120.0017 120.0001 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 19 19 19 20 20 20 2 2 11 11 2 2 10 10 3 3 13 13 3 3 3 12 12 12 3 3 21 21 7 7 17 17 7 7 7 14 14 14 5 5 26 26 5 5 27 27 6 6 28 28 10 10 33 33 11 11 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 3 4 5 6 7 6 7 6 7 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 12 13 12 13 9 21 9 21 22 23 24 22 23 24 22 23 24 15 26 15 26 16 27 16 27 14 28 14 28 29 30 31 29 30 31 14 17 14 17 12 32 12 32 35 36 37 35 36 37 18 33 18 33 18 34 18 34 9 32 9 32 16 38 16 38 15 38 15 38 166.3746 -78.2889 44.9775 -179.3198 0.8019 68.7497 -111.1286 -60.1098 120.012 -61.5145 55.5301 171.5119 53.6876 170.7322 -73.286 -179.7038 -62.6592 53.3226 59.3746 -120.6005 -60.0055 120.0194 174.9361 -5.039 -179.8921 0.0499 -0.0234 179.9186 179.9104 -0.1582 0.0394 179.9708 172.2177 52.9467 -68.7791 54.2123 -65.0586 173.2155 -56.7219 -175.9929 62.2813 -179.9793 -0.3268 -0.0042 179.6483 179.9987 0.4545 0.0236 -179.5206 -0.0029 -179.9632 -179.9474 0.0923 -178.5644 -64.5379 68.501 1.377 115.4035 -111.5577 -0.0289 179.9418 -179.9645 0.0062 0.0048 179.8845 -179.9659 -0.0862 39.4874 158.591 -81.0295 -140.5418 -21.4383 98.9413 -0.019 179.9253 -179.6795 0.2648 -0.0199 -179.9249 179.5531 -0.3519 0.0115 -179.87 179.9727 0.0911 0.0226 179.9736 -179.9216 0.0293 -0.0032 -179.9541 179.9018 -0.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10280 LenP2D= 33857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00179 0.00356 0.00529 0.00811 0.00919 0.00969 0.01584 0.01636 0.01704 0.02047 0.02124 0.02154 0.02155 0.02156 0.02157 0.02157 0.02160 0.02162 0.02165 0.02187 0.02220 0.02292 0.02409 0.03341 0.03663 0.04736 0.05503 0.05591 0.05735 0.06835 0.07185 0.07270 0.07308 0.07863 0.08459 0.09704 0.12137 0.14949 0.15342 0.15959 0.15975 0.15985 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16014 0.16019 0.16067 0.16122 0.16225 0.16482 0.18517 0.21049 0.21994 0.22014 0.22328 0.22404 0.23231 0.23419 0.24678 0.24968 0.25440 0.26152 0.27917 0.29646 0.30610 0.32973 0.33271 0.33557 0.33744 0.33917 0.34195 0.34212 0.34266 0.34296 0.34351 0.34382 0.34724 0.35176 0.35184 0.35195 0.35242 0.35269 0.35275 0.35457 0.35531 0.35631 0.36467 0.38150 0.42168 0.42288 0.42839 0.44811 0.45443 0.46044 0.46399 0.46459 0.46559 0.46961 0.48588 0.51746 0.52923 0.64204 RFO step: Lambda=-8.37826823D-08. 1 2 3 0.00159443 0.00000153 0.00000000 0.00000138 0.00000003 0.00000003 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 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 2.83402 1.87291 2.92538 2.94356 2.92504 2.70560 2.67544 2.91271 2.09643 2.08885 2.68548 2.67923 2.67924 2.87620 2.67731 2.06612 2.08903 2.08626 2.08639 2.67175 2.87178 2.66412 2.06981 2.67386 2.06855 2.66650 2.07359 2.08612 2.09300 2.08361 2.07304 2.67572 2.07096 2.66840 2.07124 2.08843 2.08650 2.09274 2.07079 1.86892 1.84429 1.86814 1.85084 1.95559 1.95278 1.98136 2.13403 2.06850 2.08062 1.97865 1.88347 1.92068 1.90410 1.91349 1.85935 2.06068 2.15330 2.06718 2.05689 2.17029 2.05594 2.13975 2.05389 2.08954 1.92871 1.92814 1.94471 1.89249 1.88691 1.88118 2.05797 2.10513 2.11997 2.11064 2.07282 2.09973 2.10735 2.10096 2.07483 2.13479 2.06686 2.08153 1.92414 1.94761 1.96424 1.86654 1.88190 1.87535 2.09631 2.09444 2.09243 2.09751 2.09156 2.09411 2.09957 2.08879 2.09482 1.94419 1.94611 1.94086 1.88559 1.86770 1.87589 2.08411 2.09993 2.09914 2.90040 -1.29564 0.82492 -3.09327 0.05732 1.16140 -1.97120 -1.08676 2.06383 -1.09120 1.01973 3.04203 0.92285 3.03378 -1.22711 -3.12727 -1.01634 1.00596 1.12162 -1.95040 -0.88087 2.33029 -3.11538 0.09578 -3.13918 -0.00930 -0.00664 3.12324 3.13540 -0.01070 0.00253 3.13961 3.02867 0.93430 -1.15630 0.92941 -1.16496 3.02762 -1.10061 3.08821 0.99761 -3.08021 0.06308 -0.00468 3.13860 3.07505 -0.07819 0.00327 3.13321 0.00941 -3.13517 -3.12125 0.01736 2.83414 -1.37757 0.73240 -0.31916 1.75232 -2.42090 -0.00072 3.12525 -3.13771 -0.01174 0.00321 3.14066 -3.12262 0.01484 0.78255 2.89058 -1.29921 -2.37523 -0.26720 1.82620 0.00378 -3.13799 -3.13952 0.00189 -0.00097 3.13748 -3.13109 0.00737 -0.00780 3.13793 3.13681 -0.00065 -0.00138 -3.14054 3.14040 0.00124 -0.00001 3.13915 -3.13846 0.00070 0.00009 0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00015 -0.00001 0.00031 -0.00004 -0.00011 -0.00016 0.00015 0.00002 0.00001 -0.00010 0.00019 -0.00007 0.00009 -0.00014 0.00013 -0.00015 0.00002 0.00005 -0.00010 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00003 0.00004 -0.00006 -0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00005 0.00005 0.00001 0.00004 0.00004 -0.00012 -0.00011 -0.00002 0.00017 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00008 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00002 0.00029 0.00007 -0.00051 -0.00138 -0.00048 -0.00135 -0.00055 -0.00142 -0.00066 -0.00081 -0.00093 -0.00060 -0.00076 -0.00088 -0.00048 -0.00064 -0.00076 0.00090 0.00098 0.00095 0.00103 0.00065 0.00073 -0.00084 -0.00071 0.00004 0.00017 0.00065 0.00066 -0.00019 -0.00018 -0.00042 -0.00036 -0.00042 -0.00025 -0.00019 -0.00025 -0.00009 -0.00003 -0.00009 0.00008 0.00001 -0.00001 -0.00007 -0.00008 0.00001 0.00001 0.00010 0.00010 0.00005 -0.00002 -0.00007 -0.00152 -0.00161 -0.00144 -0.00139 -0.00148 -0.00132 0.00020 0.00025 0.00018 0.00023 -0.00005 -0.00015 -0.00010 -0.00020 0.00318 0.00308 0.00316 0.00323 0.00314 0.00322 -0.00002 0.00002 0.00004 0.00008 0.00004 0.00002 -0.00005 -0.00007 -0.00010 0.00000 -0.00005 0.00006 0.00007 -0.00001 0.00002 -0.00005 -0.00007 0.00000 -0.00005 0.00002 2.83418 1.87290 2.92537 2.94357 2.92501 2.70554 2.67543 2.91275 2.09643 2.08883 2.68551 2.67920 2.67924 2.87618 2.67736 2.06611 2.08904 2.08627 2.08641 2.67175 2.87180 2.66412 2.06980 2.67392 2.06857 2.66654 2.07358 2.08615 2.09296 2.08367 2.07305 2.67575 2.07097 2.66839 2.07124 2.08847 2.08650 2.09273 2.07080 1.86875 1.84427 1.86799 1.85083 1.95590 1.95274 1.98124 2.13387 2.06865 2.08064 1.97866 1.88338 1.92087 1.90403 1.91358 1.85921 2.06080 2.15315 2.06720 2.05694 2.17020 2.05599 2.13970 2.05392 2.08956 1.92872 1.92817 1.94475 1.89243 1.88689 1.88118 2.05799 2.10517 2.11992 2.11063 2.07284 2.09972 2.10734 2.10101 2.07478 2.13474 2.06691 2.08154 1.92418 1.94765 1.96412 1.86643 1.88188 1.87552 2.09632 2.09440 2.09246 2.09752 2.09160 2.09407 2.09956 2.08880 2.09482 1.94421 1.94609 1.94091 1.88551 1.86768 1.87593 2.08412 2.09991 2.09916 2.90041 -1.29535 0.82500 -3.09378 0.05594 1.16092 -1.97255 -1.08732 2.06240 -1.09185 1.01892 3.04110 0.92225 3.03302 -1.22799 -3.12775 -1.01698 1.00520 1.12252 -1.94942 -0.87992 2.33133 -3.11473 0.09651 -3.14001 -0.01001 -0.00660 3.12341 3.13605 -0.01003 0.00233 3.13943 3.02825 0.93394 -1.15672 0.92916 -1.16515 3.02738 -1.10069 3.08817 0.99752 -3.08013 0.06309 -0.00469 3.13853 3.07497 -0.07818 0.00328 3.13331 0.00952 -3.13512 -3.12126 0.01729 2.83262 -1.37918 0.73096 -0.32056 1.75084 -2.42222 -0.00052 3.12550 -3.13753 -0.01151 0.00316 3.14051 -3.12272 0.01463 0.78572 2.89366 -1.29605 -2.37200 -0.26407 1.82942 0.00376 -3.13797 -3.13948 0.00197 -0.00094 3.13750 -3.13114 0.00729 -0.00790 3.13793 3.13676 -0.00060 -0.00131 -3.14054 3.14042 0.00119 -0.00009 3.13915 -3.13851 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.009373 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.878533e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 2 25 3 4 5 6 7 8 19 20 10 11 12 13 9 21 22 23 24 14 17 15 26 16 27 14 28 29 30 31 32 18 33 18 34 35 36 37 38 1.4997 0.9911 1.548 1.5577 1.5479 1.4317 1.4158 1.5413 1.1094 1.1054 1.4211 1.4178 1.4178 1.522 1.4168 1.0933 1.1055 1.104 1.1041 1.4138 1.5197 1.4098 1.0953 1.4149 1.0946 1.4111 1.0973 1.1039 1.1076 1.1026 1.097 1.4159 1.0959 1.4121 1.0961 1.1052 1.1041 1.1074 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 6 2 2 2 8 8 19 2 2 10 3 3 12 3 3 9 4 4 4 22 22 23 7 7 14 5 5 15 5 5 16 6 6 14 6 6 6 29 29 30 9 9 12 10 10 18 11 11 18 9 9 9 35 35 36 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 25 3 4 5 4 5 5 6 7 7 8 19 20 19 20 20 10 11 11 12 13 13 9 21 21 22 23 24 23 24 24 14 17 17 15 26 26 16 27 27 14 28 28 29 30 31 30 31 31 12 32 32 18 33 33 18 34 34 35 36 37 36 37 37 16 38 38 107.0815 105.6701 107.0366 106.0453 112.0469 111.8861 113.5233 122.2706 118.5164 119.211 113.3684 107.9151 110.0467 109.097 109.6348 106.5329 118.0681 123.3748 118.4409 117.8512 124.3486 117.7969 122.5984 117.6793 119.7218 110.5072 110.4741 111.4236 108.4318 108.1119 107.7835 117.9133 120.615 121.4655 120.9306 118.7637 120.3056 120.7421 120.3759 118.8788 122.3145 118.4224 119.2629 110.2451 111.5896 112.5427 106.9446 107.8247 107.4494 120.1097 120.0027 119.8872 120.1787 119.8375 119.9839 120.2965 119.679 120.0243 111.3939 111.5037 111.2032 108.0363 107.0114 107.4803 119.4108 120.317 120.272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 19 19 19 20 20 20 2 2 11 11 2 2 10 10 3 3 13 13 3 3 3 12 12 12 3 3 21 21 7 7 17 17 7 7 7 14 14 14 5 5 26 26 5 5 27 27 6 6 28 28 10 10 33 33 11 11 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 3 4 5 6 7 6 7 6 7 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 12 13 12 13 9 21 9 21 22 23 24 22 23 24 22 23 24 15 26 15 26 16 27 16 27 14 28 14 28 29 30 31 29 30 31 14 17 14 17 12 32 12 32 35 36 37 35 36 37 18 33 18 33 18 34 18 34 9 32 9 32 16 38 16 38 15 38 15 166.1805 -74.2349 47.2646 -177.2313 3.2841 66.5432 -112.9413 -62.267 118.2485 -62.521 58.4262 174.2954 52.8754 173.8226 -70.3082 -179.1795 -58.2322 57.637 64.2642 -111.7497 -50.47 133.516 -178.4982 5.4878 -179.8616 -0.5328 -0.3805 178.9483 179.6454 -0.6129 0.1448 179.8865 173.5301 53.5314 -66.2513 53.2514 -66.7473 173.4701 -63.0601 176.9412 57.1586 -176.4828 3.6139 -0.2681 179.8286 176.1874 -4.4802 0.1874 179.5199 0.5393 -179.632 -178.8343 0.9945 162.3842 -78.9287 41.9635 -18.2867 100.4004 -138.7074 -0.0411 179.0638 -179.7777 -0.6728 0.1838 179.9468 -178.9131 0.85 44.8365 165.6179 -74.4392 -136.0908 -15.3094 104.6334 0.2167 -179.7937 -179.8815 0.1081 -0.0559 179.7645 -179.3982 0.4221 -0.4468 179.7899 179.7259 -0.0375 -0.0789 -179.9395 179.9315 0.0709 -0.0007 179.8599 -179.8204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 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2.821203 5.741804 4.783251 6.319649 0.000000 4.644496 3.904126 4.933441 4.376509 2.462339 5.184749 6.061473 5.912766 7.202334 2.818071 1.414944 6.462636 4.609765 7.361690 2.441807 0.000000 4.887579 5.093325 3.869803 6.041295 6.079392 4.397819 2.551392 5.675675 1.519679 5.874753 7.455863 3.851099 5.917393 2.559566 7.094888 8.455224 0.000000 4.964753 4.397205 5.185425 5.256772 2.852027 5.451116 6.129528 6.741318 7.157376 2.449350 2.451903 6.565256 5.091234 7.337016 1.415931 1.412056 8.304857 0.000000 2.655740 2.172596 3.512137 1.109381 2.807999 4.273677 4.446947 2.173782 5.757600 4.157713 2.804782 5.603665 4.227942 6.232960 5.151994 4.139372 6.896620 5.150742 0.000000 3.426756 2.197406 2.910592 1.105372 2.835408 3.078263 4.149836 2.177748 5.216829 4.175075 2.892265 4.387762 2.685997 5.296982 5.195323 4.236036 6.573914 5.226491 1.774961 0.000000 2.143401 2.691445 2.153585 3.742970 3.795335 3.434522 1.093342 3.676444 2.176833 3.883642 5.130833 3.878281 4.761008 3.420960 5.239063 6.223979 2.756185 6.275667 4.390868 4.528875 0.000000 3.945099 3.541650 4.079700 2.188978 4.778881 4.613990 4.694378 1.105465 5.668320 6.041259 5.042870 5.582353 4.768701 6.048632 7.239586 6.432820 6.673583 7.413207 2.474568 2.543504 4.753248 0.000000 2.617004 2.799107 3.269637 2.187455 4.252407 4.271318 3.455581 1.104000 4.540895 5.259225 4.934846 5.164184 4.926485 5.287619 6.571656 6.318269 5.339021 7.030310 2.561012 3.096635 3.215254 1.792376 0.000000 3.501330 2.912624 2.759749 2.199516 4.342588 3.189698 3.237520 1.104071 4.002704 5.371286 5.014363 3.934880 3.742269 4.293361 6.691591 6.412346 5.081700 7.143114 3.101796 2.518673 3.565312 1.788821 1.783912 0.000000 0.991102 2.025971 3.277344 2.720062 2.473868 4.560024 3.613286 3.460414 5.017980 3.090220 3.238609 5.712353 5.112759 5.912884 4.156531 4.269572 5.827567 4.656382 2.503342 3.676697 3.079017 4.237489 3.084898 4.169784 0.000000 2.892331 2.707980 2.737907 4.238399 2.171902 3.467231 3.070859 5.217432 3.984556 1.095294 3.428137 4.262834 4.154161 4.495276 2.178433 3.913349 4.938858 3.443702 4.645174 4.633326 3.183929 6.229111 5.206516 5.319678 3.228877 0.000000 3.792842 2.845522 4.092849 2.577827 2.185837 4.411286 5.340270 4.077777 6.571093 3.438862 1.094627 5.821684 3.793755 6.758396 3.915630 2.167099 7.887490 3.434583 2.238203 2.344717 5.514546 4.407156 4.642461 4.690571 3.506276 4.342047 0.000000 5.860998 4.771356 3.432724 5.284703 5.237903 2.166835 3.882400 5.487959 3.436826 5.385744 6.086464 1.097298 2.677224 2.169988 6.319816 6.930658 4.727533 7.039765 6.346815 4.934635 4.975570 6.250062 6.063175 4.662983 6.680143 5.086626 6.348946 0.000000 5.589931 4.168883 3.486819 4.431280 4.166738 2.167489 4.612375 5.146687 4.852227 4.597869 4.533549 2.599833 1.103926 4.005227 5.291066 5.238067 6.341498 5.586806 5.313864 3.724995 5.577294 5.749387 5.961189 4.652003 6.152244 4.791681 4.686413 2.305801 0.000000 4.817005 3.367321 3.079549 3.052989 3.749031 2.187190 4.348774 3.662819 4.913410 4.676890 3.970034 3.132385 1.107568 4.400188 5.587555 5.013693 6.409454 5.738226 3.933756 2.191149 5.157841 4.094140 4.622507 3.281043 5.319374 4.985081 3.753737 3.242823 1.777090 0.000000 4.364367 2.902800 2.867174 3.238408 2.549806 2.195219 4.232036 4.378862 4.963221 3.226160 2.750891 3.364518 1.102597 4.595988 3.917063 3.537935 6.459231 4.055784 3.914862 2.603323 4.958146 5.014757 5.132135 4.263733 4.726032 3.722423 2.973564 3.606323 1.783128 1.781801 0.000000 6.021302 5.485656 3.938840 6.251518 6.254440 3.463239 3.426723 6.073830 2.180239 6.141589 7.441461 2.176498 4.694153 1.097006 7.226914 8.364267 2.777338 8.275607 7.307349 6.315459 4.339158 6.971878 6.244811 5.189665 6.977737 5.426521 7.816273 2.494070 4.662345 5.233800 5.506834 0.000000 4.987992 4.719879 5.037171 6.033627 3.452413 5.397658 5.559554 7.305119 6.344450 2.173920 3.917094 6.178627 5.542822 6.618247 1.095905 3.436452 7.245552 2.181018 6.169976 6.204173 5.666961 8.193755 7.398726 7.525779 4.917273 2.507756 5.011530 6.730075 5.928206 6.440747 4.757668 7.430363 0.000000 5.542522 4.785516 5.873279 4.990668 3.450739 6.039691 7.059085 6.521090 8.209230 3.914102 2.176964 7.335133 5.272659 8.315318 3.437477 1.096051 9.493115 2.178084 4.616670 4.729988 7.224411 6.890852 6.993522 7.078052 5.086404 5.009368 2.486320 7.724459 5.841740 5.534569 4.193961 9.313206 4.345781 0.000000 4.739985 5.177843 4.161935 5.975781 6.326351 4.908925 2.785421 5.404582 2.180837 6.265507 7.677224 4.558677 6.412336 3.373577 7.549791 8.761355 1.105151 8.712297 6.750893 6.636114 2.647014 6.343395 4.894166 4.894722 5.649362 5.377671 8.019614 5.491533 6.965596 6.768673 6.934345 3.678263 7.774489 9.776898 0.000000 5.919901 5.997122 4.657043 6.854391 6.984172 4.921920 3.459687 6.398519 2.181432 6.783381 8.335587 4.087548 6.400195 2.684819 7.970673 9.332052 1.104129 9.177511 7.774212 7.287683 3.808339 7.339017 6.140850 5.670005 6.877716 5.856676 8.740372 4.775978 6.678358 6.867666 7.061529 2.455405 8.087613 10.358598 1.787756 0.000000 5.055532 5.400272 4.288252 6.544962 6.180325 4.898178 2.975893 6.364348 2.180181 5.734242 7.593046 4.422812 6.397922 3.196157 6.835801 8.460073 1.107431 8.136968 7.320251 7.121300 3.000902 7.409901 5.968255 5.890537 5.919092 4.701882 8.153263 5.292600 6.804178 7.018614 6.802199 3.389525 6.832910 9.533304 1.778731 1.783277 0.000000 6.014694 5.492776 6.246152 6.323227 3.947837 6.442362 7.161128 7.820582 8.137156 3.443296 3.445824 7.494261 6.008712 8.274836 2.184515 2.180542 9.251912 1.095812 6.166219 6.248297 7.301661 8.462865 8.111628 8.228235 5.656771 4.351134 4.337731 7.897012 6.390434 6.669780 4.958142 9.169589 2.516767 2.512890 9.696513 10.107950 9.016915 0.000000 0.6465251 0.2930635 0.2729241 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10225 LenP2D= 33516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -733.624348434985 -733.755088377139 -0.130739942154 -733.993058349072 -0.237969971932 -734.000610709285 -0.007552360213 -734.006956596786 -0.006345887501 -734.007354297053 -0.000397700267 -734.007389327175 -0.000035030122 -734.007394084285 -0.000004757109 -734.007502900355 -0.000108816070 -734.007503192056 -0.000000291701 -734.007503292746 -0.000000100690 -734.007503669433 -0.000000376687 -734.007503677471 -0.000000008038 -734.007503678028 -0.000000000557 -734.007503678133 -0.000000000105 -734.007503678100 0.000000000033 -734.007503678 16 7.314265991713e+02 -4.362792529409e+03 1.569548666450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16518477e-01 -2.65656321e-02 -2.18345345e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019863269 0.008106922 0.017572732 0.025702577 -0.024892817 -0.019309330 -0.050189156 -0.034034877 0.039773542 -0.008129832 -0.006868726 0.009449219 -0.000535899 -0.010582060 -0.008093570 -0.000929532 0.008013415 -0.035787363 0.025062948 0.009776230 0.010775167 0.004609578 0.004316571 0.000839420 0.015158338 0.003186788 0.005573644 0.002485469 0.009459529 0.008783986 -0.014731476 -0.003285901 -0.003204356 0.007529693 0.006516339 -0.005943493 0.008193335 0.019521983 -0.028943537 0.004064872 0.005132206 -0.007577941 0.000403589 0.008184885 0.005859977 -0.008435562 -0.002232391 -0.004256824 0.008296662 -0.000803336 0.003321200 -0.012616088 0.007298840 -0.002170604 -0.008561152 -0.000342505 0.003692379 -0.002589365 0.006315440 -0.009634919 -0.006844251 -0.004845129 0.003173955 -0.001751151 -0.006299381 -0.003048175 0.002242472 0.001030831 0.005967167 0.006420161 0.002852125 -0.002104759 -0.013246912 -0.005033082 0.006136909 0.006590466 -0.000960941 0.001861982 0.005680301 -0.005472890 -0.001707114 -0.001946340 0.001021329 -0.006651813 0.004612458 0.003720701 -0.004994186 -0.007936641 -0.009967130 0.004767417 -0.010611533 -0.004703700 0.005644833 0.006362406 0.002888515 -0.000168957 -0.000496239 0.005704136 0.003359160 -0.005067537 -0.002132714 -0.003977286 0.000745008 -0.003059064 0.006281155 0.005097733 0.003264559 -0.001690811 0.001301360 0.005311087 0.007098062 -0.005804029 0.003894213 -0.000666870 0.050189156 0.011319947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.034804166341 -734.035072267664 -0.000268101323 -734.035069217297 0.000003050367 -734.035073266793 -0.000004049496 -734.035337899349 -0.000264632556 -734.035338352240 -0.000000452892 -734.035338212993 0.000000139248 -734.035338558003 -0.000000345011 -734.035338570341 -0.000000012338 -734.035338570644 -0.000000000303 -734.035338570708 -0.000000000063 -734.035338570705 0.000000000002 -734.035338571 12 7.301029992045e+02 -4.307217291722e+03 1.542538463570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757116 -9.966695 -9.916440 -9.909452 -9.908894 -9.908354 -9.907476 -9.905125 -9.903409 -9.903314 -9.901326 -9.894986 -9.890766 -9.890299 -9.882774 -9.882446 -9.882060 -9.873152 -0.925628 -0.780731 -0.769350 -0.720653 -0.697213 -0.678441 -0.675106 -0.662970 -0.641174 -0.604314 -0.580179 -0.557116 -0.538428 -0.531816 -0.525518 -0.486515 -0.468530 -0.436819 -0.427934 -0.410575 -0.408722 -0.399220 -0.392493 -0.388790 -0.376904 -0.373835 -0.366756 -0.360444 -0.352833 -0.345687 -0.342167 -0.329125 -0.326025 -0.318207 -0.313779 -0.307411 -0.303879 -0.298170 -0.288513 -0.286299 -0.275983 -0.266488 -0.235601 -0.228595 -0.213288 -0.207161 -0.195941 -0.046670 -0.040579 -0.023922 -0.021700 0.051646 0.077451 0.084508 0.092178 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13238 0.85939 0.94432 0.93411 1.11993 1.30962 0.99852 0.35580 0.51262 0.30632 1.17450 0.81365 0.73345 0.63500 0.89244 0.89642 0.70711 0.07154 0.06021 -0.00344 1.17438 0.81381 0.74748 0.46935 0.86887 0.80830 0.90822 -0.06069 0.11926 -0.12117 1.17429 0.81414 0.72229 0.64956 0.89163 0.85662 0.91310 0.12342 0.11532 0.17890 1.17441 0.81386 0.74993 0.44564 0.88730 0.88935 0.80239 -0.14187 -0.14890 0.16461 1.17439 0.81386 0.75058 0.43552 0.87838 0.81095 0.88933 -0.02814 0.10650 -0.12397 1.17435 0.81390 0.74633 0.60242 0.87669 0.80739 0.94103 0.07576 0.19641 0.30300 1.17423 0.81431 0.72157 0.70640 0.87778 0.89874 0.93318 0.15338 0.19468 0.23522 1.17441 0.81401 0.75468 0.39511 0.87559 0.80272 0.89682 -0.09563 0.08304 -0.16195 1.17439 0.81398 0.75342 0.55453 0.93283 0.88843 0.78976 0.13704 0.09198 0.21955 1.17437 0.81401 0.74844 0.56889 0.90533 0.91259 0.80134 0.04426 0.21884 0.24361 1.17439 0.81401 0.75222 0.54619 0.88317 0.81103 0.91836 0.09482 0.21122 0.19638 1.17418 0.81423 0.71981 0.75742 0.91797 0.92235 0.89453 0.22118 0.23921 0.20698 1.17440 0.81403 0.75092 0.56259 0.89642 0.81137 0.90474 0.20703 0.23118 0.08708 1.17441 0.81412 0.75444 0.53406 0.90275 0.91046 0.79241 -0.03199 0.16812 0.21145 1.17441 0.81411 0.75336 0.53441 0.91926 0.89124 0.79511 0.13451 0.01399 0.21066 1.17420 0.81430 0.72349 0.73066 0.89789 0.92461 0.90684 0.19984 0.23613 0.20883 1.17442 0.81415 0.75526 0.54142 0.91976 0.89372 0.78779 0.10419 0.06919 0.18393 0.51475 0.28882 0.51609 0.26622 0.51119 0.18475 0.51131 0.28118 0.50789 0.25800 0.51003 0.25806 0.48697 0.16732 0.51386 0.22206 0.51886 0.22910 0.51735 0.25877 0.51194 0.26158 0.50956 0.26288 0.50991 0.22884 0.51685 0.25506 0.51593 0.25737 0.51622 0.25868 0.50932 0.26231 0.51134 0.26962 0.50775 0.26167 0.51584 0.25527 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.473001 0.019118 0.272196 -0.439244 0.363285 0.292589 -0.537280 -0.709475 0.461182 -0.355901 -0.431668 -0.401785 -0.867859 -0.439738 -0.230225 -0.241058 -0.816794 -0.243830 0.196431 0.217694 0.304052 0.207510 0.234105 0.231919 0.345704 0.264086 0.252046 0.223874 0.226481 0.227563 0.261252 0.228090 0.226694 0.225094 0.228367 0.219048 0.230585 0.228896 0.00000 -6.22542746e-01 -8.35268745e-02 -1.99697297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5823 -0.2123 -0.5076 1.6753 -99.2057 -103.9334 -105.6519 4.0440 0.6593 1.7017 3.7246 -1.0031 -2.7215 4.0440 0.6593 1.7017 -28.5451 14.8756 1.7076 -18.9771 25.9223 2.6155 3.5568 7.0948 8.3895 -6.2577 -3683.0957 -1390.8738 -1000.5700 -17.4394 54.3138 -50.1950 -1.9174 -29.0580 -49.9346 -841.4961 -839.2780 -384.1016 -3.5790 -30.2359 16.4323 0 -734.0353386 7.2E-9 2.343E-5 2.7691759,-0.7457747,-2.0234011,3.006628,0.4901372,1.2651374 C01 [X(C17H20O1)] -0.6225427 -0.0835269 -0.1996973 @ 0.000010041 -0.000011887 0.000091348 -0.000049584 -0.000001203 -0.000146100 0.000039612 -0.000003123 0.000042678 -0.000007641 0.000030720 0.000001775 0.000048314 0.000024504 0.000028320 -0.000002208 0.000011384 -0.000001042 -0.000030742 0.000007194 0.000004797 -0.000006316 0.000009406 0.000004127 0.000010705 0.000010718 -0.000018554 -0.000015079 0.000009458 -0.000018719 0.000032811 -0.000010310 0.000022628 -0.000023382 0.000010886 -0.000020345 0.000028614 -0.000073271 -0.000003956 0.000022350 -0.000033763 0.000003555 0.000024444 0.000003462 0.000010993 -0.000021630 0.000018909 0.000007889 -0.000000835 0.000013370 -0.000006128 -0.000007485 -0.000002003 -0.000006366 -0.000009765 -0.000003620 0.000001674 -0.000022567 -0.000018564 0.000008415 0.000008973 0.000000192 -0.000009692 -0.000005394 -0.000011108 0.000002066 -0.000003458 -0.000008367 0.000001539 -0.000006959 -0.000003447 -0.000002967 -0.000015667 -0.000016739 -0.000003554 0.000000180 0.000004542 0.000006231 -0.000016184 0.000006993 0.000001711 0.000004410 -0.000007203 -0.000000889 -0.000002763 0.000001963 -0.000013454 0.000000463 0.000024838 -0.000001364 -0.000018195 0.000028762 0.000019538 0.000002962 -0.000002087 -0.000002490 0.000003509 0.000007181 0.000001916 -0.000001617 0.000008006 0.000003531 0.000021728 -0.000018182 -0.000012990 0.000001610 0.000001831 -0.000008472 0.000002246 -0.000023521 0.000006387 0.000004498 0.000014077 0.000005964 220.1812999999999 AuxInfo=1/0/N:8,17,13,4,18,15,16,10,11,14,12,7,9,6,5,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s7;s5;s5;s6;s6;s9s12;s10;s11;s9;s15s16;s4;s4;s7;s8;s8;s8;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000091855 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:8,17,13,4,18,15,16,10,11,14,12,7,9,6,5,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s7;s5;s5;s6;s6;s9s12;s10;s11;s9;s15s16;s4;s4;s7;s8;s8;s8;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11682.inp" -scrdir="/scratch/" chk=000091855-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091855 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000460 0.000081 0.157389 0.028076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.727420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.5404638364 220 512 220 65 65 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 38 38 38 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 0 220.1812999999999 AuxInfo=1/0/N:8,17,13,4,18,15,16,10,11,14,12,7,9,6,5,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s7;s5;s5;s6;s6;s9s12;s10;s11;s9;s15s16;s4;s4;s7;s8;s8;s8;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499699 0.000000 2.428922 1.548045 0.000000 2.458507 1.557667 2.575468 0.000000 2.434789 1.547865 2.564904 2.597465 0.000000 3.798366 2.610188 1.431741 3.248405 3.203002 0.000000 2.637728 2.548243 1.415779 3.594539 3.625903 2.456177 0.000000 2.998255 2.589719 3.028733 1.541341 3.974707 3.726081 3.602317 0.000000 4.044334 3.877797 2.484540 4.817767 4.845359 2.878336 1.416769 4.638962 0.000000 3.000410 2.546636 3.024391 3.904910 1.421092 3.621413 3.743313 5.133407 4.784194 0.000000 3.502009 2.611611 3.774339 2.962223 1.417788 4.148991 4.960436 4.498382 6.171558 2.439004 0.000000 4.851950 3.885414 2.440632 4.539390 4.508609 1.417795 2.785111 4.710841 2.447769 4.659161 5.518303 0.000000 4.568959 3.117496 2.612561 3.333902 3.260398 1.522018 3.885903 4.123186 4.397798 3.912407 3.694625 2.517800 0.000000 4.964365 4.388652 2.841943 5.190147 5.191938 2.477922 2.425194 5.103467 1.413830 5.162739 6.390997 1.411052 3.840645 0.000000 4.276179 3.858120 4.382131 5.060233 2.463039 4.768959 5.108683 6.406240 6.050654 1.409793 2.821203 5.741804 4.783251 6.319650 0.000000 4.644495 3.904127 4.933441 4.376509 2.462339 5.184749 6.061472 5.912766 7.202334 2.818071 1.414944 6.462636 4.609765 7.361690 2.441807 0.000000 4.887579 5.093325 3.869803 6.041295 6.079393 4.397819 2.551392 5.675674 1.519680 5.874753 7.455863 3.851099 5.917394 2.559566 7.094889 8.455224 0.000000 4.964753 4.397205 5.185426 5.256772 2.852028 5.451116 6.129528 6.741318 7.157376 2.449351 2.451903 6.565257 5.091234 7.337017 1.415931 1.412056 8.304858 0.000000 2.655740 2.172596 3.512137 1.109381 2.807998 4.273678 4.446947 2.173782 5.757599 4.157713 2.804782 5.603665 4.227942 6.232961 5.151994 4.139372 6.896620 5.150742 0.000000 3.426756 2.197406 2.910592 1.105372 2.835408 3.078263 4.149836 2.177748 5.216829 4.175075 2.892265 4.387762 2.685998 5.296982 5.195323 4.236036 6.573914 5.226492 1.774961 0.000000 2.143401 2.691445 2.153585 3.742970 3.795335 3.434522 1.093342 3.676444 2.176833 3.883642 5.130833 3.878282 4.761009 3.420961 5.239063 6.223979 2.756185 6.275667 4.390868 4.528875 0.000000 3.945100 3.541650 4.079700 2.188978 4.778881 4.613991 4.694378 1.105466 5.668319 6.041259 5.042871 5.582353 4.768702 6.048632 7.239586 6.432821 6.673583 7.413207 2.474568 2.543504 4.753248 0.000000 2.617005 2.799106 3.269637 2.187455 4.252407 4.271318 3.455581 1.104000 4.540894 5.259225 4.934846 5.164185 4.926485 5.287620 6.571656 6.318269 5.339021 7.030311 2.561012 3.096635 3.215254 1.792377 0.000000 3.501331 2.912624 2.759749 2.199515 4.342587 3.189697 3.237520 1.104072 4.002703 5.371285 5.014363 3.934880 3.742269 4.293361 6.691591 6.412345 5.081700 7.143114 3.101796 2.518672 3.565312 1.788821 1.783912 0.000000 0.991102 2.025971 3.277344 2.720062 2.473868 4.560025 3.613286 3.460414 5.017980 3.090220 3.238609 5.712353 5.112759 5.912885 4.156531 4.269572 5.827568 4.656383 2.503342 3.676697 3.079017 4.237489 3.084899 4.169784 0.000000 2.892331 2.707981 2.737907 4.238399 2.171902 3.467231 3.070858 5.217432 3.984555 1.095295 3.428137 4.262833 4.154161 4.495276 2.178433 3.913349 4.938858 3.443702 4.645174 4.633327 3.183929 6.229112 5.206516 5.319678 3.228877 0.000000 3.792842 2.845522 4.092849 2.577827 2.185837 4.411286 5.340270 4.077777 6.571092 3.438862 1.094627 5.821684 3.793754 6.758396 3.915630 2.167099 7.887490 3.434583 2.238203 2.344717 5.514546 4.407156 4.642461 4.690571 3.506276 4.342048 0.000000 5.860998 4.771356 3.432725 5.284704 5.237903 2.166835 3.882401 5.487959 3.436826 5.385744 6.086463 1.097298 2.677224 2.169988 6.319816 6.930657 4.727534 7.039766 6.346815 4.934635 4.975571 6.250063 6.063175 4.662983 6.680144 5.086626 6.348946 0.000000 5.589931 4.168883 3.486819 4.431280 4.166738 2.167489 4.612375 5.146687 4.852226 4.597868 4.533548 2.599833 1.103926 4.005226 5.291066 5.238066 6.341498 5.586806 5.313864 3.724996 5.577294 5.749387 5.961189 4.652002 6.152244 4.791680 4.686412 2.305801 0.000000 4.817005 3.367321 3.079550 3.052990 3.749032 2.187191 4.348774 3.662820 4.913410 4.676890 3.970034 3.132386 1.107568 4.400188 5.587556 5.013693 6.409454 5.738226 3.933757 2.191149 5.157842 4.094140 4.622507 3.281043 5.319375 4.985081 3.753737 3.242824 1.777090 0.000000 4.364367 2.902801 2.867175 3.238409 2.549806 2.195220 4.232037 4.378862 4.963221 3.226160 2.750890 3.364519 1.102597 4.595989 3.917064 3.537934 6.459232 4.055784 3.914862 2.603323 4.958147 5.014758 5.132136 4.263733 4.726032 3.722424 2.973563 3.606324 1.783128 1.781801 0.000000 6.021303 5.485656 3.938840 6.251518 6.254440 3.463239 3.426724 6.073830 2.180239 6.141589 7.441461 2.176498 4.694154 1.097006 7.226914 8.364267 2.777338 8.275607 7.307349 6.315459 4.339159 6.971879 6.244811 5.189665 6.977737 5.426521 7.816273 2.494071 4.662346 5.233800 5.506835 0.000000 4.987991 4.719879 5.037171 6.033627 3.452413 5.397658 5.559554 7.305119 6.344449 2.173920 3.917094 6.178627 5.542822 6.618247 1.095905 3.436452 7.245552 2.181018 6.169976 6.204173 5.666960 8.193755 7.398725 7.525778 4.917272 2.507756 5.011529 6.730075 5.928206 6.440747 4.757668 7.430363 0.000000 5.542522 4.785517 5.873279 4.990668 3.450740 6.039692 7.059085 6.521090 8.209230 3.914103 2.176965 7.335133 5.272659 8.315318 3.437477 1.096051 9.493116 2.178084 4.616671 4.729989 7.224412 6.890853 6.993522 7.078053 5.086404 5.009369 2.486320 7.724459 5.841740 5.534570 4.193961 9.313206 4.345781 0.000000 4.739985 5.177842 4.161934 5.975780 6.326351 4.908924 2.785421 5.404582 2.180838 6.265507 7.677223 4.558677 6.412337 3.373577 7.549791 8.761354 1.105150 8.712297 6.750892 6.636113 2.647014 6.343395 4.894166 4.894722 5.649362 5.377670 8.019614 5.491533 6.965596 6.768674 6.934346 3.678263 7.774488 9.776898 0.000000 5.919902 5.997121 4.657043 6.854391 6.984173 4.921919 3.459687 6.398519 2.181433 6.783382 8.335587 4.087548 6.400196 2.684819 7.970673 9.332052 1.104129 9.177512 7.774212 7.287683 3.808340 7.339017 6.140850 5.670005 6.877716 5.856676 8.740372 4.775978 6.678358 6.867666 7.061530 2.455405 8.087613 10.358598 1.787757 0.000000 5.055532 5.400272 4.288251 6.544961 6.180325 4.898178 2.975893 6.364348 2.180182 5.734242 7.593045 4.422812 6.397922 3.196158 6.835801 8.460073 1.107432 8.136968 7.320251 7.121300 3.000902 7.409902 5.968255 5.890538 5.919093 4.701882 8.153263 5.292601 6.804177 7.018614 6.802199 3.389525 6.832910 9.533304 1.778731 1.783277 0.000000 6.014694 5.492777 6.246152 6.323228 3.947837 6.442363 7.161128 7.820582 8.137156 3.443297 3.445825 7.494261 6.008712 8.274837 2.184515 2.180542 9.251913 1.095812 6.166219 6.248297 7.301661 8.462866 8.111628 8.228235 5.656771 4.351135 4.337731 7.897012 6.390434 6.669780 4.958141 9.169589 2.516768 2.512890 9.696513 10.107951 9.016916 0.000000 C17H20O 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 0 220.1812999999999 AuxInfo=1/0/N:8,17,13,4,18,15,16,10,11,14,12,7,9,6,5,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OCC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s7;s5;s5;s6;s6;s9s12;s10;s11;s9;s15s16;s4;s4;s7;s8;s8;s8;s1;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6465251 0.2930635 0.2729241 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= 11026 NPrTT= 55716 LenC2= 10225 LenP2D= 33516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -733.683700280066 -733.797794067865 -0.114093787800 -734.012139698860 -0.214345630995 -734.025664961384 -0.013525262524 -734.034095075151 -0.008430113767 -734.034986964109 -0.000891888958 -734.035026348751 -0.000039384642 -734.035032449623 -0.000006100871 -734.035382019353 -0.000349569730 -734.035382412282 -0.000000392929 -734.035382362276 0.000000050006 -734.035382668867 -0.000000306591 -734.035382680312 -0.000000011445 -734.035382680836 -0.000000000524 -734.035382681011 -0.000000000175 -734.035382681036 -0.000000000025 -734.035382681036 0.000000000001 -734.035382681 17 7.301027751172e+02 -4.307216639747e+03 1.542538018113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908133. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.72D+02 7.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.68D+01 1.58D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.66D-01 4.79D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.85D-05 5.30D-04. 67 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.51D-09 1.21D-05. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.17D-12 6.04D-08. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 9.07D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.345 -8.539 161.535 -14.668 4.447 155.547 389.012 -32.586 290.779 -43.978 10.787 302.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3302S 2017-06-18T19:52:23.000+02:00 -18.75712 -9.96669 -9.91644 -9.90946 -9.90890 -9.90836 -9.90748 -9.90514 -9.90341 -9.90333 -9.90134 -9.89497 -9.89079 -9.89032 -9.88278 -9.88245 -9.88207 -9.87314 -0.92563 -0.78073 -0.76936 -0.72065 -0.69722 -0.67844 -0.67511 -0.66298 -0.64118 -0.60431 -0.58019 -0.55712 -0.53843 -0.53182 -0.52552 -0.48652 -0.46853 -0.43682 -0.42794 -0.41058 -0.40872 -0.39923 -0.39249 -0.38879 -0.37691 -0.37384 -0.36676 -0.36045 -0.35284 -0.34569 -0.34218 -0.32913 -0.32603 -0.31821 -0.31377 -0.30741 -0.30388 -0.29817 -0.28852 -0.28630 -0.27599 -0.26649 -0.23560 -0.22860 -0.21329 -0.20717 -0.19595 -0.04668 -0.04058 -0.02394 -0.02171 0.05164 0.07746 0.08451 0.09217 0.10029 0.10195 0.10964 0.12086 0.12698 0.12803 0.13152 0.13843 0.14237 0.15073 0.15386 0.15623 0.16366 0.16719 0.16962 0.17352 0.17876 0.18085 0.18827 0.19447 0.19606 0.19669 0.20856 0.21768 0.21980 0.23427 0.24015 0.24269 0.24992 0.25437 0.26400 0.26900 0.27565 0.28087 0.28358 0.29364 0.30642 0.31799 0.32223 0.32734 0.33103 0.33563 0.34672 0.35252 0.35537 0.36546 0.36618 0.37516 0.38327 0.39023 0.39640 0.39903 0.40486 0.41177 0.42250 0.42352 0.43291 0.43561 0.43813 0.44142 0.44400 0.46229 0.47212 0.47931 0.49332 0.49603 0.50745 0.51798 0.51945 0.54084 0.55288 0.55773 0.59144 0.59723 0.60458 0.61763 0.63142 0.63862 0.64554 0.65034 0.65445 0.66522 0.68558 0.71469 0.73281 0.75925 0.77171 0.79121 0.83716 0.85464 0.86713 0.89682 0.90563 0.92852 0.93467 0.95486 0.96136 0.96676 0.97911 0.98886 1.01068 1.03009 1.04615 1.04874 1.06603 1.07453 1.08745 1.10171 1.10639 1.11256 1.12462 1.15167 1.16916 1.17550 1.19426 1.20257 1.22694 1.23005 1.24966 1.29022 1.32354 1.32884 1.35807 1.37442 1.41356 1.45225 1.50892 1.52802 1.78723 22.30947 22.39302 22.55901 22.56163 22.57638 22.59834 22.60742 22.64951 22.65246 22.66143 22.66983 22.69032 22.72053 22.72823 22.74347 22.78053 22.82317 41.56264 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.472969 0.019135 0.272113 -0.438967 0.363255 0.292361 -0.537079 -0.709533 0.461099 -0.355909 -0.431671 -0.401793 -0.867943 -0.439676 -0.230232 -0.241133 -0.816796 -0.243820 0.196369 0.217603 0.304042 0.207508 0.234112 0.231927 0.345704 0.264129 0.252029 0.223898 0.226516 0.227598 0.261304 0.228073 0.226697 0.225130 0.228377 0.219046 0.230595 0.228903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.127265 0.019135 0.272113 -0.024995 0.363255 0.292361 -0.233038 -0.035987 0.461099 -0.091781 -0.179642 -0.177895 -0.152525 -0.211602 -0.003535 -0.016003 -0.138778 -0.014916 0.00000 -6.27347444e-01 8.01587064e-02 1.84776783e-01 2.28345102e+02 -8.53870658e+00 1.61534793e+02 -1.46680277e+01 4.44693460e+00 1.55546803e+02 -23.6840 -2.7182 0.0005 0.0005 0.0007 9.4256 10.9555 37.0162 43.7076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5781 37.0022 43.6516 65.6893 94.2042 123.6819 147.3785 158.1464 194.1538 200.0618 232.6739 238.7294 253.9432 270.2574 308.1324 320.2568 328.2742 341.9956 361.4840 382.1361 400.4174 455.5162 460.1601 485.4952 516.3082 557.1131 603.1943 615.8483 638.2690 684.4633 704.8460 734.3422 740.2546 771.7445 782.8403 820.5904 829.1238 857.3099 906.6260 916.1933 934.9738 935.6596 951.3092 967.3942 981.5791 990.7104 991.8755 998.6282 1010.9459 1029.0195 1041.7587 1049.7585 1066.5977 1075.8055 1086.0263 1108.2168 1119.6059 1162.0568 1172.7982 1194.2621 1194.8504 1212.9726 1233.9615 1253.0084 1286.0384 1314.1559 1328.1109 1342.1233 1362.6075 1378.4796 1389.6201 1395.1042 1397.6643 1403.6711 1434.5543 1461.7162 1469.6707 1472.7061 1474.8279 1479.8470 1482.5648 1486.0485 1491.4644 1494.5671 1581.8186 1588.3416 1608.3530 1620.8537 2973.1590 2973.9011 2975.3077 2988.3563 3044.3268 3052.7690 3055.6464 3080.1604 3080.7561 3090.1635 3094.9062 3108.5668 3123.3692 3132.3776 3134.3331 3146.4340 3153.9163 3162.8841 3165.6905 3558.4345 1.0219 3.8661 3.7247 4.5416 3.0080 2.7285 3.3416 1.4178 2.4216 1.9967 1.2949 3.6397 3.7985 1.2988 2.4809 3.3332 3.3159 2.9940 3.4392 3.2115 2.8265 2.9719 4.6321 3.1687 3.5255 3.7064 3.5583 6.3126 4.9516 6.1900 1.6803 3.8958 3.3641 2.3100 1.6367 1.3503 1.9238 1.2588 2.6078 2.7715 1.5240 1.4760 1.6618 1.6874 1.3881 3.3042 2.1058 1.3176 1.3574 2.2332 1.5704 1.5540 2.0597 1.9796 2.5259 1.9458 1.6833 1.3302 1.0531 1.8034 1.5770 2.3162 2.4418 1.4924 1.3462 1.4137 1.4414 1.5902 6.5619 6.4812 1.2403 1.2957 1.2283 2.7741 2.2241 1.1058 1.0569 1.0548 1.1058 1.4132 1.4284 1.1177 1.1787 2.0323 5.6219 5.9935 5.9680 6.6374 1.0379 1.0451 1.0591 1.0371 1.0944 1.0960 1.0925 1.0994 1.0994 1.0983 1.1001 1.0868 1.0845 1.0879 1.0967 1.0920 1.0953 1.0905 1.1011 1.0659 0.0003 0.0031 0.0042 0.0115 0.0157 0.0246 0.0428 0.0209 0.0538 0.0471 0.0413 0.1222 0.1443 0.0559 0.1388 0.2014 0.2105 0.2063 0.2648 0.2763 0.2670 0.3633 0.5779 0.4400 0.5537 0.6778 0.7628 1.4106 1.1885 1.7086 0.4919 1.2378 1.0861 0.8106 0.5910 0.5357 0.7792 0.5451 1.2629 1.3707 0.7849 0.7613 0.8861 0.9304 0.7880 1.9108 1.2206 0.7742 0.8174 1.3932 1.0041 1.0090 1.3806 1.3498 1.7553 1.4080 1.2432 1.0583 0.8535 1.5154 1.3265 2.0078 2.1906 1.3805 1.3118 1.4385 1.4980 1.6877 7.1782 7.2561 1.4112 1.4858 1.4137 3.2204 2.6968 1.3921 1.3450 1.3479 1.4171 1.8235 1.8498 1.4543 1.5449 2.6747 8.2880 8.9088 9.0958 10.2739 5.4055 5.4457 5.5241 5.4565 5.9757 6.0181 6.0102 6.1453 6.1480 6.1794 6.2086 6.1877 6.2335 6.2893 6.3477 6.3699 6.4193 6.4278 6.5013 7.9524 0.4171 0.0544 0.1799 0.1064 0.4269 1.3319 0.2374 0.9810 0.5208 0.7420 1.5668 4.4335 0.8986 108.3190 19.9024 14.4878 7.1679 3.1458 8.4183 2.1389 0.2403 4.3143 1.1438 5.2384 12.0847 2.9293 14.6698 0.3616 8.6137 0.5888 57.4975 4.8865 5.7424 47.3463 7.6605 31.2254 19.5035 0.5040 32.7992 13.0831 10.0595 5.0024 8.5959 1.3328 0.5548 3.3668 2.4089 0.3012 2.9743 8.2548 3.5183 19.2832 5.2869 7.7193 1.4128 24.3572 24.2561 19.2987 0.1204 4.0555 13.6635 4.1104 15.7284 10.2105 2.8709 4.1664 6.6097 29.8295 0.1810 2.7606 14.8466 9.1818 3.3992 13.8877 12.2364 3.9644 9.9082 10.1877 7.4469 10.7784 9.9835 27.9385 23.8405 21.4549 1.2382 0.9985 4.3762 7.1982 56.1663 22.0992 48.7869 33.9863 19.5306 23.2088 18.2845 45.2311 17.1520 13.4003 26.2364 13.7504 0.9642 5.4931 36.8982 20.6218 30.4732 3.2866 19.9081 7.1973 8 6 6 6 6 6 6 6 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