Gaussian 09 GINC-KIMIK2076 CBGUSER 000187419 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:20,17,22,21,19,18,14,16,13,11,15,9,12,4,10,5,3,8,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s2s6;s7;s7;s3s9;s10;s5;s4;s12s13;s8s14;s9;s10;s12;s15;s18;s19s21;s6;s8;s11;s13;s14;s16;s17;s17;s17;s18;s19;s20;s20;s20;s1;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9447.inp" -scrdir="/scratch/" chk=000187419.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 6 37 8 38 4 6 11 5 14 7 13 8 23 9 10 16 24 11 17 12 18 25 15 19 15 26 16 27 20 28 29 30 31 21 32 22 33 34 35 36 22 39 40 1.426 0.9956 1.4394 0.9841 1.3959 1.5165 1.4029 1.4271 1.4685 1.4209 1.4451 1.5547 1.118 1.4295 1.4636 1.5019 1.1142 1.3914 1.4951 1.4195 1.4208 1.0938 1.4567 1.4194 1.3602 1.0921 1.341 1.0944 1.4949 1.0867 1.1028 1.1014 1.0991 1.382 1.0928 1.3815 1.0896 1.0984 1.0999 1.1 1.4104 1.0891 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 6 3 3 5 4 4 7 1 1 1 3 3 8 5 5 9 2 2 2 6 6 16 7 7 11 7 7 12 3 3 9 10 10 15 5 5 15 4 4 16 12 12 13 8 8 14 9 9 9 29 29 30 10 10 21 12 12 22 15 15 15 34 34 35 18 18 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 37 38 6 11 11 5 14 14 7 13 13 3 8 23 8 23 23 9 10 10 6 16 24 16 24 24 11 17 17 12 18 18 9 25 25 15 19 19 15 26 26 16 27 27 13 20 20 14 28 28 29 30 31 30 31 31 21 32 32 22 33 33 34 35 36 35 36 36 22 39 39 21 40 40 109.5845 110.3316 120.0539 120.2586 119.5721 119.2027 118.7783 122.0119 120.5519 119.9437 119.4616 111.1696 108.9324 103.3485 112.4057 109.4389 111.1858 117.9797 117.6852 124.3279 107.4287 110.9618 102.2682 111.732 110.62 113.2946 119.9921 123.0678 116.8461 119.9693 122.4848 117.4763 121.1515 118.0492 120.7988 119.3437 119.7427 120.837 122.1752 117.3204 120.4645 122.0087 116.6171 121.3709 119.5739 119.917 120.4812 121.4098 115.8398 122.7206 111.7718 111.1814 112.476 107.63 106.7732 106.7043 121.7087 119.5866 118.6673 121.0448 119.4616 119.4905 112.6129 111.2954 111.3859 106.7173 106.8129 107.7252 120.1646 120.3875 119.4458 119.4206 120.8231 119.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 37 37 37 38 38 38 6 6 11 11 4 4 4 11 11 11 4 4 6 6 3 3 14 14 3 3 5 5 4 4 13 13 4 4 7 7 1 1 1 3 3 3 23 23 23 5 5 10 10 5 5 9 9 2 2 6 6 24 24 7 7 17 17 7 7 7 11 11 11 7 7 18 18 7 7 12 12 10 10 19 19 10 10 15 15 5 5 26 26 4 4 27 27 12 12 12 13 13 13 10 10 32 32 12 12 33 33 18 18 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 8 8 8 4 4 4 4 6 6 6 6 6 6 11 11 11 11 5 5 5 5 14 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 8 23 6 16 24 5 14 5 14 1 8 23 1 8 23 9 25 9 25 7 13 7 13 16 27 16 27 9 10 9 10 15 26 15 26 2 16 24 2 16 24 2 16 24 11 17 11 17 12 18 12 18 14 28 14 28 14 28 3 25 3 25 29 30 31 29 30 31 15 19 15 19 21 32 21 32 13 20 13 20 22 33 22 33 12 20 12 20 8 28 8 28 34 35 36 34 35 36 22 39 22 39 21 40 21 40 19 40 19 40 -83.1516 41.2477 159.546 -79.4533 42.9485 164.0589 178.0697 -2.8802 1.9912 -178.9587 153.0574 30.6453 -93.4131 -30.8371 -153.2492 82.6924 -3.214 176.515 -179.3113 0.4177 5.1172 -172.4922 -173.9009 8.4897 -14.0716 166.5727 164.9505 -14.4052 -10.7572 170.1737 166.8637 -12.2054 178.9694 1.2592 1.3338 -176.3764 -43.4349 -165.358 67.4248 80.2328 -41.6903 -168.9074 -156.6832 81.3937 -45.8234 9.5289 -166.8332 -171.4692 12.1686 15.4299 -161.4577 -163.5747 19.5378 -91.4098 86.6544 28.4572 -153.4785 154.2163 -27.7194 -2.6899 177.5886 173.8935 -5.828 -73.6724 46.6276 166.2259 109.8587 -129.8412 -10.2429 -7.7982 175.3555 169.2427 -7.6036 -176.7292 5.5259 6.3098 -171.4351 -3.3064 178.6038 173.5045 -4.5853 3.799 -176.8366 -172.9993 6.3651 6.6584 -175.2628 -175.702 2.3769 -0.2687 -178.1978 179.0567 1.1275 -177.7606 -57.9723 62.2644 4.1671 123.9555 -115.8078 -1.0021 179.5264 176.7629 -2.7087 1.6649 -179.5496 -177.6993 1.0862 -3.0868 178.1145 176.3898 -2.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12576 LenP2D= 40545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.22D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00403 0.00796 0.01017 0.01180 0.01297 0.01382 0.01442 0.01474 0.01511 0.01563 0.01630 0.01673 0.01702 0.01741 0.01771 0.01919 0.01954 0.01980 0.02021 0.02060 0.02083 0.02130 0.02145 0.02157 0.02174 0.02224 0.02267 0.02917 0.04269 0.04419 0.05842 0.06223 0.07062 0.07149 0.07244 0.07414 0.07686 0.08275 0.13723 0.14548 0.15623 0.15893 0.15986 0.15989 0.15995 0.15997 0.16000 0.16002 0.16014 0.16030 0.16056 0.16076 0.16242 0.16406 0.16418 0.17294 0.19849 0.21494 0.22001 0.22594 0.23344 0.23547 0.24343 0.24531 0.24783 0.24842 0.24861 0.25005 0.26222 0.26978 0.30094 0.30544 0.31343 0.31711 0.32307 0.32920 0.33143 0.33414 0.33472 0.33674 0.33729 0.33770 0.33845 0.34196 0.34364 0.34539 0.34563 0.34632 0.34868 0.34925 0.35056 0.35204 0.35389 0.36698 0.37588 0.37952 0.39326 0.39945 0.40855 0.41429 0.42299 0.43352 0.44086 0.44856 0.45124 0.47094 0.47534 0.48430 0.50324 0.50617 0.53107 0.55383 0.68120 RFO step: Lambda=-2.85900570D-08. 1 2 0.00105791 0.00000044 0.00000030 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.76724 1.88626 2.84006 1.87618 2.67238 2.89209 2.65994 2.73043 2.78953 2.74810 2.73025 2.92049 2.09456 2.73761 2.79296 2.85171 2.08124 2.66813 2.87913 2.74024 2.70865 2.06919 2.74778 2.70210 2.61167 2.06587 2.58879 2.06718 2.86704 2.06942 2.09245 2.08653 2.08427 2.65016 2.05249 2.64366 2.06742 2.08360 2.09133 2.09163 2.68085 2.07045 2.06991 1.83580 1.88511 2.09760 2.08694 2.09430 2.07995 2.05135 2.15159 2.11347 2.08625 2.08319 1.96802 1.91137 1.83862 1.96521 1.89020 1.88409 2.05425 2.04983 2.17888 1.89804 1.94420 1.79559 1.95004 1.90435 1.96464 2.07850 2.20073 2.00248 2.09644 2.15559 2.03040 2.14854 2.04783 2.08680 2.09803 2.09453 2.09005 2.15729 2.07392 2.05153 2.14141 2.08300 2.05771 2.07156 2.11190 2.09937 2.11200 2.06150 2.10741 1.96844 1.96244 1.90646 1.88170 1.86125 1.87881 2.13935 2.09717 2.04600 2.12399 2.07666 2.08240 1.93266 1.94826 1.95200 1.87954 1.87950 1.86837 2.10074 2.08547 2.09694 2.07443 2.10479 2.10371 -1.53478 0.66804 2.69032 -1.50434 0.65228 2.76101 3.05396 -0.11257 0.01240 3.12905 2.76544 0.59181 -1.49023 -0.47661 -2.65023 1.55092 -0.04007 3.09465 -3.08183 0.05289 0.06248 -3.05391 -3.05265 0.11414 -0.20472 2.98755 2.91081 -0.18009 -0.10819 3.05526 3.00825 -0.11149 3.11514 0.00673 -0.00170 -3.11010 -0.79965 -2.95278 1.14666 1.40477 -0.74836 -2.93210 -2.79282 1.33723 -0.84651 0.08036 -2.99975 -3.08486 0.11822 0.14885 -2.94921 -2.96917 0.21596 -1.63431 1.43550 0.49246 -2.72092 2.64236 -0.57102 -0.00815 3.14046 3.07875 -0.05583 -1.37442 0.75785 2.84242 1.82632 -2.32459 -0.24002 -0.07579 3.10241 3.02530 -0.07969 -3.12206 0.05994 0.06155 -3.03963 -0.03879 3.13154 3.06629 -0.04656 0.04070 -3.11885 -3.06445 0.05918 0.07900 -3.09112 -3.09538 0.01768 -0.00659 -3.07451 3.08501 0.01709 -3.14109 -1.04717 1.04573 0.02970 2.12362 -2.06667 -0.00173 -3.13477 3.10057 -0.03247 0.02144 3.13876 -3.10213 0.01518 -0.04121 3.12464 3.09178 -0.02556 0.00003 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00005 -0.00026 -0.00036 -0.00032 -0.00042 -0.00015 -0.00012 -0.00009 -0.00005 0.00018 0.00030 0.00028 0.00039 -0.00009 -0.00012 -0.00018 -0.00022 0.00004 0.00004 -0.00007 0.00003 0.00003 -0.00008 0.00009 0.00008 -0.00003 0.00000 -0.00004 -0.00013 -0.00017 -0.00033 -0.00055 -0.00020 -0.00042 0.00004 0.00002 0.00001 0.00000 0.00007 0.00006 -0.00010 -0.00012 -0.00006 -0.00008 0.00072 0.00072 0.00069 0.00067 0.00068 0.00065 0.00004 -0.00002 0.00025 0.00019 0.00003 -0.00002 -0.00019 -0.00024 0.00018 0.00010 0.00024 0.00016 -0.00008 -0.00002 -0.00014 -0.00008 -0.00011 -0.00003 -0.00008 0.00001 0.00005 0.00006 0.00001 0.00002 -0.00006 -0.00006 -0.00004 -0.00015 -0.00015 -0.00013 0.00007 0.00002 0.00012 0.00007 -0.00004 0.00004 -0.00010 -0.00001 0.00005 -0.00004 0.00010 0.00002 0.00009 -0.00002 -0.00013 0.00000 0.00009 -0.00002 -0.00006 -0.00003 -0.00004 0.00010 -0.00002 -0.00008 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00005 0.00005 0.00008 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00001 -0.00010 -0.00001 0.00012 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00008 0.00001 0.00001 0.00009 -0.00005 0.00003 0.00002 0.00006 0.00016 -0.00006 -0.00018 -0.00001 0.00005 0.00006 0.00005 -0.00010 0.00000 0.00010 -0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00003 0.00003 -0.00006 -0.00008 0.00017 -0.00007 -0.00007 -0.00001 0.00000 0.00009 0.00004 -0.00004 0.00005 0.00012 -0.00017 0.00003 -0.00003 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00001 -0.00001 0.00004 -0.00007 0.00003 -0.00005 0.00000 0.00005 0.00016 0.00015 0.00020 0.00073 0.00065 0.00075 0.00037 0.00051 0.00034 0.00048 0.00006 0.00009 -0.00003 0.00008 0.00011 -0.00001 0.00014 0.00007 0.00013 0.00005 -0.00066 -0.00090 -0.00081 -0.00105 -0.00057 -0.00081 -0.00043 -0.00066 0.00049 0.00042 0.00073 0.00066 0.00011 -0.00013 -0.00012 -0.00037 -0.00046 -0.00058 -0.00051 -0.00048 -0.00060 -0.00053 -0.00041 -0.00052 -0.00046 -0.00001 -0.00018 0.00007 -0.00010 -0.00074 -0.00098 -0.00081 -0.00106 0.00047 0.00061 0.00052 0.00067 0.00041 0.00055 -0.00031 -0.00023 -0.00016 -0.00008 0.00109 0.00114 0.00108 0.00092 0.00097 0.00091 0.00027 0.00017 0.00051 0.00040 -0.00006 -0.00018 -0.00030 -0.00043 0.00028 0.00023 0.00039 0.00034 -0.00023 -0.00014 -0.00033 -0.00025 -0.00036 -0.00031 -0.00012 -0.00007 0.00003 -0.00013 0.00026 0.00011 0.00027 0.00031 0.00031 0.00022 0.00026 0.00026 0.00002 -0.00008 0.00014 0.00005 -0.00007 0.00004 -0.00015 -0.00004 0.00018 0.00007 0.00027 0.00016 2.76733 1.88624 2.83993 1.87618 2.67247 2.89207 2.65989 2.73041 2.78949 2.74820 2.73023 2.92041 2.09457 2.73756 2.79298 2.85172 2.08122 2.66818 2.87918 2.74031 2.70866 2.06919 2.74776 2.70211 2.61168 2.06586 2.58882 2.06719 2.86707 2.06942 2.09245 2.08652 2.08425 2.65018 2.05247 2.64366 2.06742 2.08359 2.09132 2.09165 2.68084 2.07045 2.06990 1.83584 1.88512 2.09750 2.08693 2.09442 2.07996 2.05130 2.15163 2.11350 2.08621 2.08320 1.96801 1.91135 1.83854 1.96522 1.89021 1.88417 2.05420 2.04986 2.17890 1.89810 1.94436 1.79553 1.94985 1.90434 1.96469 2.07856 2.20078 2.00238 2.09643 2.15569 2.03031 2.14853 2.04782 2.08681 2.09805 2.09458 2.08998 2.15730 2.07393 2.05151 2.14142 2.08305 2.05765 2.07159 2.11193 2.09931 2.11192 2.06167 2.10734 1.96837 1.96242 1.90647 1.88178 1.86129 1.87877 2.13940 2.09728 2.04584 2.12403 2.07663 2.08240 1.93265 1.94835 1.95193 1.87953 1.87951 1.86837 2.10078 2.08540 2.09698 2.07437 2.10479 2.10377 -1.53462 0.66819 2.69052 -1.50360 0.65293 2.76177 3.05433 -0.11207 0.01274 3.12953 2.76550 0.59190 -1.49026 -0.47653 -2.65012 1.55091 -0.03993 3.09471 -3.08170 0.05294 0.06182 -3.05482 -3.05346 0.11309 -0.20530 2.98674 2.91039 -0.18076 -0.10769 3.05567 3.00899 -0.11083 3.11525 0.00661 -0.00182 -3.11047 -0.80011 -2.95336 1.14615 1.40429 -0.74896 -2.93263 -2.79323 1.33670 -0.84697 0.08035 -2.99993 -3.08479 0.11812 0.14811 -2.95019 -2.96999 0.21489 -1.63384 1.43611 0.49298 -2.72025 2.64277 -0.57046 -0.00847 3.14022 3.07859 -0.05591 -1.37334 0.75899 2.84350 1.82724 -2.32362 -0.23911 -0.07552 3.10258 3.02581 -0.07928 -3.12212 0.05976 0.06125 -3.04006 -0.03851 3.13178 3.06668 -0.04622 0.04047 -3.11899 -3.06479 0.05893 0.07864 -3.09143 -3.09550 0.01761 -0.00657 -3.07464 3.08527 0.01720 -3.14082 -1.04686 1.04605 0.02992 2.12388 -2.06640 -0.00171 -3.13485 3.10072 -0.03242 0.02137 3.13880 -3.10229 0.01514 -0.04104 3.12471 3.09204 -0.02540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.005551 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.618689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 6 37 8 38 4 6 11 5 14 7 13 8 23 9 10 16 24 11 17 12 18 25 15 19 15 26 16 27 20 28 29 30 31 21 32 22 33 34 35 36 22 39 40 1.4644 0.9982 1.5029 0.9928 1.4142 1.5304 1.4076 1.4449 1.4762 1.4542 1.4448 1.5455 1.1084 1.4487 1.478 1.5091 1.1013 1.4119 1.5236 1.4501 1.4334 1.095 1.4541 1.4299 1.382 1.0932 1.3699 1.0939 1.5172 1.0951 1.1073 1.1041 1.1029 1.4024 1.0861 1.399 1.094 1.1026 1.1067 1.1068 1.4186 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 4 4 6 3 3 5 4 4 7 1 1 1 3 3 8 5 5 9 2 2 2 6 6 16 7 7 11 7 7 12 3 3 9 10 10 15 5 5 15 4 4 16 12 12 13 8 8 14 9 9 9 29 29 30 10 10 21 12 12 22 15 15 15 34 34 35 18 18 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 37 38 6 11 11 5 14 14 7 13 13 3 8 23 8 23 23 9 10 10 6 16 24 16 24 24 11 17 17 12 18 18 9 25 25 15 19 19 15 26 26 16 27 27 13 20 20 14 28 28 29 30 31 30 31 31 21 32 32 22 33 33 34 35 36 35 36 36 22 39 39 21 40 40 105.1836 108.0088 120.1836 119.5731 119.9945 119.1724 117.5339 123.2771 121.0931 119.5335 119.3578 112.7593 109.5136 105.3451 112.5982 108.3005 107.9501 117.6997 117.4464 124.8408 108.7496 111.3947 102.8799 111.7288 109.1113 112.5654 119.0893 126.0927 114.7339 120.1171 123.5061 116.3331 123.1022 117.3321 119.5645 120.2084 120.0077 119.7508 123.6035 118.8266 117.5439 122.6938 119.3473 117.8978 118.6917 121.0028 120.2849 121.0089 118.1153 120.7459 112.7831 112.4392 109.2323 107.8134 106.6417 107.648 122.5756 120.1587 117.2273 121.6959 118.9836 119.3126 110.7331 111.6272 111.8411 107.6898 107.6875 107.0498 120.3637 119.4886 120.1459 118.856 120.5954 120.5338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 37 37 37 38 38 38 6 6 11 11 4 4 4 11 11 11 4 4 6 6 3 3 14 14 3 3 5 5 4 4 13 13 4 4 7 7 1 1 1 3 3 3 23 23 23 5 5 10 10 5 5 9 9 2 2 6 6 24 24 7 7 17 17 7 7 7 11 11 11 7 7 18 18 7 7 12 12 10 10 19 19 10 10 15 15 5 5 26 26 4 4 27 27 12 12 12 13 13 13 10 10 32 32 12 12 33 33 18 18 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 6 6 6 8 8 8 4 4 4 4 6 6 6 6 6 6 11 11 11 11 5 5 5 5 14 14 14 14 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 8 23 6 16 24 5 14 5 14 1 8 23 1 8 23 9 25 9 25 7 13 7 13 16 27 16 27 9 10 9 10 15 26 15 26 2 16 24 2 16 24 2 16 24 11 17 11 17 12 18 12 18 14 28 14 28 14 28 3 25 3 25 29 30 31 29 30 31 15 19 15 19 21 32 21 32 13 20 13 20 22 33 22 33 12 20 12 20 8 28 8 28 34 35 36 34 35 36 22 39 22 39 21 40 21 40 19 40 19 -87.9367 38.2757 154.1441 -86.1923 37.3731 158.1944 174.9792 -6.45 0.7104 179.2811 158.4478 33.9083 -85.3836 -27.3076 -151.8472 88.8609 -2.2961 177.3102 -176.5759 3.0304 3.5799 -174.9763 -174.9041 6.5396 -11.7299 171.1741 166.7774 -10.3186 -6.1987 175.0533 172.3601 -6.388 178.4843 0.3858 -0.0972 -178.1957 -45.8165 -169.1821 65.6989 80.4876 -42.878 -167.997 -160.0169 76.6175 -48.5016 4.6044 -171.873 -176.7493 6.7733 8.5283 -168.9772 -170.1212 12.3734 -93.6391 82.2479 28.2157 -155.8973 151.3961 -32.7168 -0.4672 179.9349 176.3992 -3.1986 -78.7487 43.4218 162.8586 104.6403 -133.1893 -13.7524 -4.3423 177.7551 173.3369 -4.5657 -178.8808 3.4344 3.5267 -174.158 -2.2224 179.4243 175.6856 -2.6677 2.3321 -178.697 -175.5802 3.3907 4.5264 -177.1081 -177.3524 1.0132 -0.3776 -176.1565 176.7583 0.9794 -179.9713 -59.9985 59.9161 1.7015 121.6742 -118.4112 -0.099 -179.6092 177.6498 -1.8605 1.2284 179.8376 -177.7392 0.87 -2.3612 179.0287 177.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 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4.688943 7.674677 2.286890 1.086130 3.887204 6.018863 2.130774 3.411623 7.121358 8.655535 4.676880 6.025209 7.036651 8.681050 1.957394 2.085762 3.330523 0.000000 9.768135 9.555767 7.333439 6.343389 4.932029 8.795586 4.715458 9.224666 6.031148 3.479350 7.176575 2.181177 4.072932 7.040066 2.699680 8.391423 6.579391 3.897109 1.094032 2.535148 3.418028 2.156988 9.114135 10.254013 8.157288 4.750500 6.626039 9.005163 6.720279 6.176346 7.629499 4.980740 0.000000 8.704578 7.876154 6.300499 4.930702 4.053157 7.405849 4.927865 7.337555 6.320243 4.685966 6.855398 3.499131 2.609723 4.846652 2.168392 6.090475 7.517002 5.924797 4.032730 1.102592 6.237464 5.430248 7.621315 8.220521 7.944894 2.297076 3.999967 6.357195 7.936488 7.458254 8.369543 6.851071 3.626079 0.000000 9.402273 9.006836 6.913680 5.692987 4.525221 8.185214 4.940717 8.416744 6.334402 4.276062 7.152016 2.912015 3.262976 5.986176 2.182710 7.321919 7.256936 5.273097 2.953431 1.106684 5.290100 4.286098 8.328236 9.335565 8.206494 3.468222 5.315368 7.751243 7.680905 6.946111 8.172274 6.300700 2.357337 1.783821 0.000000 9.396738 8.606285 6.962944 5.700463 4.537757 8.250702 4.988084 8.297844 6.435137 4.284555 7.245633 2.914857 3.246848 5.931020 2.185499 7.211051 7.419163 5.229529 2.920053 1.106845 5.219017 4.224229 8.614145 9.282624 8.324962 3.429722 5.257205 7.597309 7.626530 7.297011 8.406502 6.238033 2.323562 1.783925 1.779933 0.000000 0.998164 2.132493 2.862552 4.007358 5.162782 1.976448 5.413440 2.423503 4.600008 6.822862 3.289980 7.798461 6.417287 4.379517 7.612733 3.819206 5.420357 7.508660 9.157707 8.913901 8.891605 9.652980 2.828511 2.761306 2.984233 6.592624 5.457964 4.632585 5.722209 6.413431 5.089546 7.106687 9.938539 8.850841 9.651390 9.461939 0.000000 3.296401 0.992832 3.083667 3.243087 4.323266 2.858332 5.064501 2.041331 4.961565 6.303923 4.062363 6.880039 5.146379 3.038027 6.371245 2.515613 6.208015 7.252796 8.214353 7.426133 8.501112 8.948924 3.863525 2.854992 4.466555 5.063965 3.856440 3.103547 6.395413 7.123606 6.352053 7.171571 8.798364 7.202012 8.345887 7.811888 2.691100 0.000000 9.330358 9.924058 7.463329 7.225925 5.957741 8.949332 4.726829 9.856769 5.148903 3.469176 6.547795 3.930243 6.175868 8.506480 5.380181 9.667568 4.633370 2.163296 3.421795 6.280327 1.095633 2.184980 9.387552 10.894030 7.100510 7.240678 8.652216 10.594773 4.264859 4.090840 5.610153 2.438886 4.327025 7.315928 6.319400 6.225795 9.492347 9.264988 0.000000 10.569233 10.739462 8.343335 7.687412 6.254693 9.872540 5.464063 10.550664 6.414908 3.986545 7.775557 3.463411 5.874876 8.696379 4.664438 10.000451 6.392975 3.441110 2.171803 4.960033 2.188896 1.095347 10.247490 11.609446 8.566646 6.775466 8.520994 10.768474 6.267671 5.818267 7.447252 4.311142 2.492139 6.061855 4.771921 4.698541 10.735408 9.991663 2.525484 0.000000 0.5706727 0.1789946 0.1420999 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= 248 248 248 248 248 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12477 LenP2D= 40154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.809001428620 -921.925214493296 -0.116213064675 -922.122430300798 -0.197215807502 -922.139396132639 -0.016965831841 -922.147384487056 -0.007988354417 -922.149457502064 -0.002073015009 -922.149487953823 -0.000030451758 -922.149495285537 -0.000007331714 -922.149535732245 -0.000040446708 -922.149546807025 -0.000011074780 -922.149543860048 0.000002946977 -922.149547400371 -0.000003540322 -922.149547418161 -0.000000017790 -922.149547418635 -0.000000000474 -922.149547418739 -0.000000000104 -922.149547418796 -0.000000000056 -922.149547418769 0.000000000026 -922.149547419 17 9.184930019023e+02 -5.573531812497e+03 2.019530509982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12548424e+00 -6.98761524e-01 7.64987638e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011708071 0.027900705 0.005079220 -0.007520538 0.007561460 0.032178518 -0.007655856 0.001484798 0.001195392 0.001521564 -0.006217190 -0.001661922 -0.000882656 -0.013345165 -0.000760930 -0.005213614 -0.008276364 -0.011804527 0.005675783 0.003197377 0.002849218 -0.004293979 0.001932203 -0.022786987 0.004540537 0.005048243 0.002137015 -0.007553862 0.009593603 -0.001789160 -0.008930864 0.000731098 -0.001968667 -0.002487174 -0.013456231 -0.002151568 -0.018708690 0.006375177 0.001466960 0.023463042 -0.002282740 -0.007379239 0.014994066 -0.000351074 -0.001182686 -0.026437623 -0.004870618 -0.001929175 0.005838764 0.013687005 0.000127745 -0.009982946 0.009955433 0.000151898 -0.001019814 -0.011336105 -0.002975178 0.003994200 -0.009370797 -0.001055289 0.011432817 0.003649267 0.004550985 0.010195646 0.005624065 0.001541138 0.001870320 -0.006321917 0.005469742 0.009077775 0.000064019 -0.003592264 0.000556692 0.000326575 -0.000822416 0.004945617 -0.002466756 -0.000228036 -0.005955684 -0.001953667 0.002535693 -0.000192693 -0.007042867 0.000645400 -0.001895474 0.005658880 -0.002158813 0.004352153 0.000129941 0.000683147 -0.004777180 -0.000599809 -0.000558986 0.004988137 -0.004609924 -0.000443177 0.001081313 -0.002921213 0.000365210 -0.003932193 -0.000370992 -0.000315882 0.004132343 -0.000355104 -0.002186676 0.004040372 -0.001485522 0.002938593 0.000132509 -0.004885839 -0.001732229 0.005800264 -0.003159693 0.002918069 0.001420440 0.003779437 0.001969528 0.005094558 -0.001019697 0.000680337 0.032178518 0.007762592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.165029680297 -922.165039841270 -0.000010160973 -922.165039708411 0.000000132859 -922.165039897131 -0.000000188720 -922.165039900893 -0.000000003763 -922.165039903181 -0.000000002288 -922.165039903237 -0.000000000055 -922.165039903239 -0.000000000002 -922.165039903 8 9.174811581896e+02 -5.524121754499e+03 1.995403861916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773311 -18.751541 -9.961162 -9.955407 -9.924793 -9.924528 -9.924261 -9.924039 -9.921952 -9.920941 -9.920160 -9.918502 -9.914877 -9.913820 -9.908999 -9.908130 -9.906987 -9.905132 -9.904542 -9.898709 -9.898243 -9.895458 -0.943547 -0.914406 -0.808438 -0.784396 -0.750199 -0.747092 -0.707567 -0.701288 -0.678923 -0.668462 -0.657090 -0.630913 -0.618830 -0.584575 -0.563536 -0.550024 -0.541747 -0.536655 -0.497917 -0.479278 -0.475002 -0.458541 -0.438250 -0.431939 -0.429978 -0.416467 -0.412439 -0.401816 -0.393235 -0.388447 -0.384301 -0.378894 -0.372980 -0.368796 -0.359585 -0.356148 -0.346707 -0.344953 -0.341715 -0.336179 -0.325576 -0.323161 -0.312760 -0.298162 -0.290970 -0.285856 -0.277401 -0.273085 -0.266216 -0.243522 -0.242379 -0.229086 -0.216570 -0.200068 -0.186969 -0.086997 -0.070185 -0.049326 -0.024386 0.009100 0.025287 0.049902 0.076531 0.080483 0.087992 0.088935 0.089571 0.109516 0.110300 0.113037 0.122764 0.126832 0.127925 0.135383 0.139242 0.142950 0.147826 0.149958 0.156553 0.164391 0.165235 0.169642 0.176037 0.183989 0.188454 0.197185 0.204832 0.217116 0.218470 0.221318 0.224459 0.233965 0.239448 0.243264 0.249082 0.254921 0.261773 0.266536 0.276103 0.283181 0.285038 0.287873 0.294327 0.299989 0.304515 0.312268 0.318905 0.324844 0.327053 0.330334 0.338645 0.339305 0.343048 0.352205 0.354349 0.358123 0.363203 0.373665 0.374300 0.378541 0.380069 0.389391 0.399136 0.404652 0.407092 0.410474 0.419188 0.421262 0.424211 0.430672 0.433884 0.449447 0.451743 0.459234 0.464507 0.474521 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85945 0.94611 0.91024 1.27775 1.08812 1.07243 0.49389 0.38736 0.27609 1.13240 0.85942 0.94861 0.91727 1.14928 1.28977 0.98034 0.37867 0.52673 0.27570 1.17436 0.81368 0.75235 0.42344 0.90355 0.93108 0.76111 -0.06347 -0.08642 0.19048 1.17429 0.81374 0.74254 0.51396 0.91226 0.90888 0.79722 -0.09353 -0.01501 0.22595 1.17434 0.81372 0.74901 0.47696 0.91497 0.91602 0.76952 -0.09190 -0.23443 0.21424 1.17440 0.81399 0.73636 0.58173 0.86744 0.76412 0.93310 0.03891 0.06532 0.22449 1.17434 0.81373 0.74266 0.54925 0.89891 0.90717 0.79017 -0.11086 -0.11505 0.21654 1.17446 0.81401 0.74284 0.60715 0.95856 0.89084 0.69961 0.24002 0.07663 0.04102 1.17441 0.81382 0.75210 0.42816 0.91848 0.89473 0.75238 -0.10299 -0.22159 0.19871 1.17436 0.81373 0.74796 0.49596 0.90265 0.91308 0.77864 -0.11147 -0.09754 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0.22958 0.51229 0.20922 0.52118 0.25733 0.51944 0.26156 0.51403 0.25026 0.50965 0.26260 0.50850 0.24264 0.51371 0.23347 0.52221 0.22903 0.51897 0.23024 0.51332 0.24244 0.50769 0.25852 0.50778 0.25948 0.47341 0.16847 0.48357 0.16216 0.51649 0.25527 0.51625 0.25405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.443792 -0.458178 0.199831 0.019709 0.297552 -0.199863 0.133129 -0.245135 0.391781 0.182019 -0.637160 0.255293 -0.762912 -0.281436 0.321346 -0.276805 -0.892758 -0.359521 -0.403531 -0.860331 -0.280714 -0.271431 0.254128 0.253995 0.278491 0.221493 0.219001 0.235706 0.227751 0.248857 0.252821 0.248753 0.250790 0.244245 0.233793 0.232745 0.358118 0.354269 0.228246 0.229705 0.00000 1.11741903e+00 -8.09556497e-01 1.09300787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8402 -2.0577 0.2778 3.5182 -131.5161 -116.3778 -132.4485 8.5065 3.1688 3.2335 -4.7353 10.4030 -5.6677 8.5065 3.1688 3.2335 142.4164 -25.2329 5.4562 34.8372 -52.4165 -8.0384 -6.0970 0.3504 6.7379 -3.7106 -7251.5988 -2277.9629 -331.0979 285.0400 122.6002 171.1647 9.9901 -109.6996 -27.1646 -1571.4092 -1342.3919 -466.3406 76.8326 -45.5934 19.6376 0 -922.1650399 9.979E-9 1.693E-5 -3.5205704,7.7343545,-4.213784,6.3243418,2.3559384,2.4040037 C01 [X(C20H18O2)] 1.117419 -0.8095565 0.1093008 @ -0.000013925 0.000022413 0.000010496 -0.000008085 0.000004243 0.000008884 -0.000015964 0.000078535 -0.000004969 0.000023400 -0.000062620 0.000006809 -0.000036689 -0.000018142 -0.000005511 0.000017953 -0.000070093 0.000006535 0.000009106 0.000040432 -0.000002314 0.000014348 -0.000012602 -0.000015382 0.000026488 -0.000056358 0.000009109 -0.000019213 0.000023151 0.000010141 -0.000028990 0.000001789 -0.000013025 0.000014434 -0.000007799 -0.000001251 -0.000001473 -0.000015830 0.000006780 0.000022419 0.000030355 -0.000012153 -0.000000600 0.000012290 0.000006101 -0.000035017 0.000013398 0.000005234 0.000015152 0.000022342 -0.000014084 -0.000017659 -0.000006727 -0.000011535 -0.000002840 -0.000010446 0.000001063 -0.000005143 -0.000004829 -0.000006269 0.000010666 -0.000005518 0.000006245 0.000015391 0.000007779 0.000003679 0.000003516 0.000011337 -0.000007666 0.000004301 0.000011419 0.000011140 -0.000000250 -0.000000888 0.000004849 0.000000084 0.000001046 0.000002859 -0.000002275 -0.000005554 -0.000007217 0.000010327 -0.000007368 -0.000002812 0.000001448 -0.000001381 0.000003850 -0.000004654 -0.000005380 -0.000000863 0.000000686 -0.000001672 -0.000000241 0.000007052 0.000009344 0.000002180 -0.000001200 -0.000000531 0.000002005 0.000001927 -0.000000990 0.000001113 0.000001872 -0.000007366 0.000002429 0.000000512 0.000001594 0.000007086 -0.000002726 0.000002371 -0.000006798 -0.000002097 0.000006056 -0.000005498 -0.000002586 0.000005150 -0.000001127 0.000000307 -0.000002950 0.000000129 272.21279999999985 AuxInfo=1/0/N:20,17,22,21,19,18,14,16,13,11,15,9,12,4,10,5,3,8,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s2s6;s7;s7;s3s9;s10;s5;s4;s12s13;s8s14;s9;s10;s12;s15;s18;s19s21;s6;s8;s11;s13;s14;s16;s17;s17;s17;s18;s19;s20;s20;s20;s1;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000187419 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:20,17,22,21,19,18,14,16,13,11,15,9,12,4,10,5,3,8,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s2s6;s7;s7;s3s9;s10;s5;s4;s12s13;s8s14;s9;s10;s12;s15;s18;s19s21;s6;s8;s11;s13;s14;s16;s17;s17;s17;s18;s19;s20;s20;s20;s1;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10232.inp" -scrdir="/scratch/" chk=000187419-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 000187419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000043 0.011586 0.003329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.0716994979 256 600 256 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:20,17,22,21,19,18,14,16,13,11,15,9,12,4,10,5,3,8,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s2s6;s7;s7;s3s9;s10;s5;s4;s12s13;s8s14;s9;s10;s12;s15;s18;s19s21;s6;s8;s11;s13;s14;s16;s17;s17;s17;s18;s19;s20;s20;s20;s1;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744278 0.000000 2.494102 3.194342 0.000000 3.777939 3.620854 1.414164 0.000000 4.944213 4.874175 2.465668 1.444883 0.000000 1.464362 2.477960 1.530427 2.553104 3.873897 0.000000 5.161013 5.598505 2.886273 2.524427 1.454235 4.415266 0.000000 2.458593 1.502896 2.558980 2.945152 4.370806 1.545455 5.242946 0.000000 4.265921 5.316494 2.479020 2.877403 2.484361 3.866691 1.448681 5.002310 0.000000 6.609955 6.935199 4.360868 3.845609 2.506097 5.890665 1.477971 6.654597 2.594128 0.000000 2.868365 4.211406 1.407580 2.438430 2.813435 2.545059 2.465974 3.819220 1.411915 3.854811 0.000000 7.606236 7.578349 5.197742 4.326044 2.882301 6.689004 2.537292 7.234708 3.889195 1.450071 4.998103 0.000000 6.240536 5.780077 3.781438 2.496623 1.444784 5.044641 2.502467 5.257047 3.804632 2.847868 4.255024 2.440063 0.000000 4.252512 3.343616 2.471621 1.476154 2.570463 2.869863 3.894921 2.506790 4.351853 5.071412 3.769313 5.249324 2.970501 0.000000 7.434184 7.063999 4.953526 3.786293 2.491506 6.315754 2.924937 6.614618 4.364762 2.517691 5.153503 1.454062 1.382039 4.350501 0.000000 3.794246 2.488095 2.882127 2.498068 3.814882 2.528342 5.008423 1.509060 5.183974 6.287432 4.285647 6.574956 4.330491 1.369929 5.708144 0.000000 5.058430 6.503989 3.808396 4.389923 3.930104 5.001607 2.649602 6.277879 1.523568 3.193884 2.472825 4.622493 5.136126 5.861000 5.438241 6.628098 0.000000 7.316328 7.875213 5.325775 5.071295 3.842211 6.829160 2.564721 7.720734 3.107496 1.433355 4.505441 2.449731 4.271275 6.383394 3.791343 7.527520 3.012509 0.000000 8.978946 8.950400 6.602786 5.754914 4.311669 8.105143 3.844555 8.655912 5.080255 2.494237 6.299544 1.429891 3.742338 6.637553 2.494465 7.971035 5.532110 2.803188 0.000000 8.754697 8.138468 6.286025 5.005793 3.872575 7.546099 4.441037 7.662087 5.877279 3.913131 6.618196 2.586252 2.515285 5.235885 1.517171 6.555628 6.928505 5.033369 2.946265 0.000000 8.716676 9.176084 6.686189 6.313594 4.987157 8.201371 3.854014 9.041038 4.504856 2.487130 5.905066 2.835139 5.109189 7.541542 4.286132 8.746763 4.286951 1.402403 2.425957 5.214659 0.000000 9.478957 9.676429 7.248524 6.613862 5.188568 8.777955 4.368912 9.471095 5.342233 2.891294 6.691354 2.470570 4.906622 7.662997 3.786629 8.954952 5.413511 2.447579 1.398963 4.342842 1.418647 0.000000 2.057165 3.402240 2.153142 3.016620 4.285286 1.108392 4.848047 2.161667 4.302568 6.302511 3.034789 7.048850 5.372830 3.220521 6.629993 2.893842 5.361979 7.270308 8.456790 7.803091 8.624599 9.161179 0.000000 2.746400 2.051723 3.489467 3.957054 5.399197 2.171617 6.267345 1.101343 5.941881 7.697262 4.675012 8.276107 6.246766 3.386122 7.617693 2.183061 7.142026 8.754909 9.701931 8.612702 10.088270 10.527763 2.406763 0.000000 2.468556 4.430233 2.143728 3.413526 3.907636 2.699239 3.460926 4.116111 2.172113 4.756831 1.094970 5.989898 5.347904 4.614837 6.228941 4.892703 2.626112 5.194369 7.236877 7.701162 6.584665 7.502881 3.110875 4.801599 0.000000 6.443141 5.661491 4.105846 2.700775 2.192171 5.127520 3.486945 5.059427 4.669896 3.940841 4.871197 3.423780 1.093211 2.583714 2.121904 3.888073 6.080002 5.362225 4.611061 2.674559 6.166258 5.862465 5.399290 5.969662 5.940672 0.000000 5.345221 4.254944 3.457226 2.226763 2.823194 3.949504 4.268959 3.489363 5.010504 5.212676 4.653860 5.082961 2.652325 1.093907 3.948586 2.115582 6.527456 6.604160 6.386891 4.556321 7.627666 7.544925 4.197697 4.269457 5.576667 1.905489 0.000000 4.677862 3.024665 3.976818 3.492761 4.703739 3.503040 5.984673 2.243660 6.254259 7.190556 5.380732 7.331590 4.978506 2.147049 6.323043 1.095090 7.712384 8.474892 8.688120 6.972449 9.643914 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7.123606 6.352054 7.171572 8.798365 7.202012 8.345888 7.811888 2.691100 0.000000 9.330359 9.924058 7.463330 7.225925 5.957742 8.949332 4.726829 9.856769 5.148903 3.469176 6.547795 3.930243 6.175868 8.506480 5.380181 9.667568 4.633371 2.163296 3.421796 6.280328 1.095633 2.184980 9.387552 10.894030 7.100510 7.240679 8.652217 10.594773 4.264860 4.090841 5.610153 2.438886 4.327026 7.315928 6.319400 6.225795 9.492348 9.264989 0.000000 10.569234 10.739461 8.343335 7.687412 6.254693 9.872540 5.464063 10.550663 6.414907 3.986545 7.775557 3.463411 5.874877 8.696378 4.664437 10.000451 6.392975 3.441110 2.171803 4.960033 2.188895 1.095347 10.247490 11.609445 8.566645 6.775466 8.520994 10.768473 6.267671 5.818267 7.447252 4.311141 2.492140 6.061855 4.771921 4.698542 10.735408 9.991663 2.525484 0.000000 C20H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:20,17,22,21,19,18,14,16,13,11,15,9,12,4,10,5,3,8,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s2s6;s7;s7;s3s9;s10;s5;s4;s12s13;s8s14;s9;s10;s12;s15;s18;s19s21;s6;s8;s11;s13;s14;s16;s17;s17;s17;s18;s19;s20;s20;s20;s1;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5706727 0.1789946 0.1420999 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12477 LenP2D= 40154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.846993622718 -921.948157220761 -0.101163598043 -922.130898856706 -0.182741635946 -922.152145756812 -0.021246900106 -922.162336844086 -0.010191087274 -922.164947804506 -0.002610960420 -922.164993845392 -0.000046040886 -922.165005478498 -0.000011633106 -922.165005463518 0.000000014980 -922.164987175895 0.000018287623 -922.164996755148 -0.000009579253 -922.164995388534 0.000001366614 -922.164996981423 -0.000001592890 -922.164996989643 -0.000000008219 -922.164996990067 -0.000000000424 -922.164996990188 -0.000000000121 -922.164996990187 0.000000000001 -922.164996990215 -0.000000000027 -922.164996990 18 9.174813771107e+02 -5.524122006221e+03 1.995403932622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.23D+03 2.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.88D+02 1.58D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.95D-01 6.25D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.87D-04 1.14D-03. 85 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.93D-08 2.46D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.25D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.38D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.933 13.591 247.588 -10.810 -5.070 114.048 771.496 35.268 522.471 -26.809 -15.098 195.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6305.200S 2017-10-12T09:27:45.000+02:00 -18.77332 -18.75154 -9.96116 -9.95540 -9.92480 -9.92453 -9.92426 -9.92404 -9.92194 -9.92093 -9.92016 -9.91850 -9.91487 -9.91381 -9.90900 -9.90813 -9.90698 -9.90513 -9.90454 -9.89871 -9.89824 -9.89546 -0.94355 -0.91441 -0.80844 -0.78439 -0.75019 -0.74709 -0.70757 -0.70129 -0.67892 -0.66846 -0.65709 -0.63091 -0.61883 -0.58457 -0.56353 -0.55002 -0.54175 -0.53665 -0.49792 -0.47927 -0.47500 -0.45854 -0.43825 -0.43194 -0.42998 -0.41647 -0.41244 -0.40182 -0.39323 -0.38845 -0.38430 -0.37889 -0.37298 -0.36880 -0.35959 -0.35615 -0.34671 -0.34495 -0.34171 -0.33618 -0.32558 -0.32316 -0.31276 -0.29816 -0.29097 -0.28585 -0.27740 -0.27308 -0.26621 -0.24352 -0.24238 -0.22909 -0.21657 -0.20007 -0.18697 -0.08700 -0.07018 -0.04932 -0.02438 0.00910 0.02529 0.04990 0.07655 0.08049 0.08799 0.08894 0.08957 0.10952 0.11031 0.11304 0.12277 0.12683 0.12793 0.13538 0.13924 0.14295 0.14783 0.14996 0.15655 0.16439 0.16524 0.16964 0.17603 0.18400 0.18846 0.19718 0.20483 0.21712 0.21848 0.22132 0.22446 0.23396 0.23945 0.24327 0.24909 0.25493 0.26178 0.26654 0.27609 0.28318 0.28505 0.28787 0.29432 0.29998 0.30452 0.31228 0.31890 0.32485 0.32706 0.33034 0.33865 0.33931 0.34306 0.35220 0.35436 0.35812 0.36321 0.37367 0.37429 0.37855 0.38008 0.38939 0.39914 0.40465 0.40710 0.41049 0.41918 0.42127 0.42422 0.43067 0.43390 0.44945 0.45175 0.45923 0.46451 0.47452 0.47806 0.48628 0.50160 0.51217 0.52732 0.53172 0.53749 0.55330 0.56062 0.56976 0.57277 0.58993 0.59881 0.60306 0.61009 0.61686 0.63465 0.64525 0.65481 0.66074 0.67099 0.67670 0.68243 0.69800 0.70693 0.73367 0.76720 0.77449 0.81881 0.83720 0.84938 0.86661 0.88196 0.89482 0.90260 0.91047 0.92346 0.94443 0.94683 0.96538 0.97154 0.97647 0.98918 1.00288 1.00388 1.01194 1.02288 1.03319 1.05156 1.07280 1.07622 1.08908 1.10445 1.11918 1.12554 1.13965 1.14516 1.16043 1.17646 1.20380 1.20898 1.21412 1.23082 1.25779 1.27375 1.28089 1.30221 1.32966 1.37444 1.38834 1.41613 1.42342 1.49121 1.50011 1.68235 1.75317 22.26892 22.44762 22.49622 22.53664 22.56040 22.57236 22.61356 22.61941 22.62895 22.63811 22.65254 22.66894 22.69599 22.71608 22.73060 22.76338 22.76923 22.78887 22.81760 22.83305 41.49194 41.53339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.443794 -0.458173 0.199987 0.019756 0.297438 -0.199840 0.132905 -0.245191 0.391866 0.182219 -0.637185 0.255484 -0.763075 -0.281371 0.321225 -0.276853 -0.892703 -0.359528 -0.403562 -0.860310 -0.280713 -0.271414 0.254077 0.254016 0.278496 0.221493 0.218986 0.235711 0.227734 0.248830 0.252816 0.248750 0.250814 0.244251 0.233792 0.232746 0.358119 0.354265 0.228242 0.229697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.085676 -0.103909 0.199987 0.019756 0.297438 0.054237 0.132905 0.008825 0.391866 0.182219 -0.358690 0.255484 -0.541582 -0.062385 0.321225 -0.041142 -0.163323 -0.110778 -0.152747 -0.149522 -0.052472 -0.041716 0.00000 -1.15990949e+00 7.48177952e-01 1.03956597e-01 3.82932835e+02 1.35905946e+01 2.47588360e+02 -1.08098906e+01 -5.07043232e+00 1.14047973e+02 -9.5946 -5.1035 -0.0006 -0.0004 0.0004 3.4466 28.9036 41.0604 65.9334 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 28.8740 41.0109 65.9318 86.8700 132.9465 153.1761 169.7651 198.1045 217.4089 240.6529 251.1182 258.5375 277.4304 305.4760 317.8435 330.5006 339.2912 348.5727 359.4000 413.2141 421.5076 445.6727 473.3261 492.3098 502.5076 519.1711 531.3831 556.4781 560.7312 579.8703 596.9076 619.7469 631.9667 644.6136 679.6528 719.2241 737.2216 752.3335 769.1977 782.6631 792.9678 828.7717 850.1786 860.8007 880.1748 901.3188 916.0851 937.2803 955.4191 973.2244 980.3002 987.5879 988.5192 998.0466 1020.4472 1042.6273 1044.2803 1048.4488 1049.2929 1068.2317 1086.6377 1130.9126 1156.5553 1173.8239 1181.2856 1183.7994 1215.2574 1242.2012 1264.7310 1269.2567 1275.3640 1297.1740 1306.4114 1326.1281 1351.7658 1356.4897 1362.7734 1372.6988 1381.9408 1398.9112 1399.4224 1402.0544 1412.0219 1439.4161 1451.9830 1472.3245 1476.9320 1485.3902 1491.1647 1496.4985 1543.1454 1560.2175 1590.4550 1614.7424 1622.0681 1632.3394 2970.0687 2972.5161 2990.3771 3047.1984 3053.3202 3077.2814 3083.4397 3084.6856 3129.2737 3135.1273 3143.3535 3146.1222 3154.1646 3164.7986 3166.7144 3243.4923 3452.5621 3541.7205 3.9507 4.9057 4.2508 3.7947 3.9595 4.8553 4.1886 2.8336 1.4286 3.6920 4.5024 3.2520 4.0919 3.3996 1.9753 1.8847 2.4310 1.1809 3.9968 5.0292 2.9350 4.2834 5.0118 4.4789 4.2701 4.0210 3.3780 2.0868 2.5613 2.4147 4.1015 2.7113 4.0206 4.9926 5.2872 4.8002 2.0363 4.9873 1.4349 4.8077 2.5053 2.1441 3.8156 3.2063 1.7533 2.0261 2.1069 2.3612 1.3854 1.3253 2.7404 2.1261 1.6152 2.6031 1.9620 2.1721 2.0026 2.0379 1.9018 2.7252 2.1620 2.7313 1.8204 1.1924 1.2112 1.0942 1.3229 1.5622 2.0526 1.8369 1.8489 1.7868 2.4004 2.2458 2.7638 1.1753 2.0597 2.5766 2.4438 1.6709 1.2753 1.7514 2.3855 3.1646 2.1889 1.0461 1.6093 1.0818 1.1421 1.8786 4.1693 7.4260 6.6918 6.0571 6.4954 6.8827 1.0404 1.0378 1.0829 1.0971 1.0935 1.0873 1.0992 1.0982 1.0859 1.0860 1.0910 1.0913 1.0923 1.0985 1.0938 1.0898 1.0644 1.0661 0.0019 0.0049 0.0109 0.0169 0.0412 0.0671 0.0711 0.0655 0.0398 0.1260 0.1673 0.1281 0.1856 0.1869 0.1176 0.1213 0.1649 0.0845 0.3042 0.5059 0.3072 0.5013 0.6616 0.6396 0.6353 0.6386 0.5620 0.3807 0.4745 0.4784 0.8610 0.6135 0.9461 1.2223 1.4390 1.4630 0.6521 1.6632 0.5002 1.7352 0.9282 0.8677 1.6249 1.3998 0.8003 0.9698 1.0418 1.2222 0.7451 0.7396 1.5516 1.2217 0.9299 1.5277 1.2037 1.3912 1.2867 1.3198 1.2337 1.8323 1.5041 2.0582 1.4346 0.9680 0.9958 0.9035 1.1511 1.4202 1.9344 1.7435 1.7718 1.7714 2.4137 2.3270 2.9755 1.2741 2.2537 2.8605 2.7497 1.9265 1.4715 2.0284 2.8023 3.8631 2.7190 1.3361 2.0683 1.4064 1.4962 2.4788 5.8496 10.6506 9.9732 9.3052 10.0692 10.8051 5.4075 5.4026 5.7054 6.0019 6.0062 6.0662 6.1573 6.1567 6.2650 6.2894 6.3512 6.3641 6.4026 6.4828 6.4627 6.7547 7.4757 7.8794 0.0324 0.7900 0.4342 0.9752 5.5413 2.1806 1.4695 0.5017 0.3991 2.8399 5.9862 4.8202 1.2075 0.2023 0.3516 3.4349 2.6344 50.5576 0.6277 1.2179 2.9893 1.7044 1.4320 1.7487 0.4640 2.7077 7.8140 64.1752 32.2099 66.9020 1.9403 7.7221 15.7385 7.5561 4.2657 1.4784 1.9307 24.3199 69.8729 26.5571 40.8483 30.8058 34.6463 9.7326 2.4778 6.0757 3.2608 44.8106 1.0374 0.6697 12.4829 5.6435 2.0241 13.8637 28.1514 34.1572 53.0458 9.8977 5.1553 0.9696 3.2050 14.9117 3.3724 17.2370 35.7650 0.9626 15.7190 11.0212 0.3704 4.4224 1.2891 12.5971 10.8568 10.2249 6.3968 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