Gaussian 09 GINC-KIMIK2030 CBGUSER 000184513 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19308.inp" -scrdir="/scratch/" chk=000184513.chk nprocshared=4 mem=7GB #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 000184513 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 6 31 7 32 5 5 14 7 9 22 11 23 9 10 12 14 11 13 15 16 18 17 19 20 21 24 17 25 26 20 27 21 28 29 30 1.4329 0.9963 1.4335 0.9808 1.2182 1.227 1.476 1.5478 1.5182 1.1234 1.5057 1.1239 1.423 1.4556 1.4172 1.3971 1.4204 1.4154 1.3872 1.4461 1.4209 1.447 1.4191 1.4215 1.4117 1.0922 1.3568 1.0906 1.0917 1.3747 1.091 1.3815 1.0901 1.0967 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 3 3 4 1 1 1 7 7 9 2 2 2 6 6 11 9 9 10 6 6 8 8 8 11 7 7 10 8 8 16 10 10 17 5 5 9 11 11 21 12 12 17 13 13 16 12 12 20 13 13 21 14 14 18 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 32 4 14 14 7 9 22 9 22 22 6 11 23 11 23 23 10 12 12 8 14 14 11 13 13 10 15 15 16 18 18 17 19 19 9 20 20 21 24 24 17 25 25 16 26 26 20 27 27 21 28 28 18 29 29 19 30 30 109.5308 111.2074 123.7461 117.7483 118.5047 103.6754 107.9837 109.6281 116.5652 107.8466 110.7989 107.7272 110.1565 102.7325 115.8469 107.7903 111.7052 121.2227 119.8366 118.929 120.0685 121.2268 118.691 121.4957 119.6315 118.8717 120.7429 118.8881 120.3442 119.9878 119.8996 120.1095 119.603 119.8643 120.5289 122.9707 115.667 121.3618 120.5017 120.2322 119.2638 120.8202 117.895 121.2816 120.9397 117.8709 121.1882 120.2479 119.3277 120.4241 120.3091 119.24 120.4509 119.9002 118.9348 121.1647 120.0777 119.27 120.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 3 3 4 4 1 1 1 9 9 9 22 22 22 1 1 7 7 22 22 2 2 6 6 23 23 10 10 12 12 9 9 12 12 9 9 10 10 6 6 8 8 8 8 13 13 8 8 11 11 7 7 10 10 8 8 18 18 8 8 16 16 10 10 19 19 10 10 17 17 5 5 9 9 11 11 24 24 12 12 25 25 12 12 27 27 13 13 28 28 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 7 7 7 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 20 20 20 20 21 21 21 21 7 9 22 6 11 23 9 20 9 20 2 11 23 2 11 23 2 11 23 8 14 8 14 8 14 10 15 10 15 10 15 6 14 6 14 11 13 11 13 16 18 16 18 5 20 5 20 7 15 7 15 17 19 17 19 21 24 21 24 17 25 17 25 20 27 20 27 16 26 16 26 21 28 21 28 18 29 18 29 19 30 19 30 13 26 13 26 14 29 14 29 15 30 15 30 154.353 -81.3911 39.4145 -80.4632 46.7584 165.8909 160.0748 -20.1656 -20.2666 159.493 -141.5521 94.6109 -31.335 99.9633 -23.8737 -149.8196 -25.3506 -149.1875 84.8666 -99.3884 79.2458 16.7288 -164.637 140.5396 -40.8262 -104.8036 73.3921 17.7591 -164.0451 141.6928 -40.1114 -2.1296 179.2018 176.6131 -2.0556 -5.1536 175.2321 176.0925 -3.5218 -176.5145 2.845 2.257 -178.3835 0.9529 -178.7934 179.6055 -0.1407 -3.2946 178.5358 176.3225 -1.847 2.3079 -178.3965 -177.3165 1.9791 -177.6799 1.7715 0.5232 179.9747 0.2645 179.6248 -179.0936 0.2667 -1.41 178.7967 177.9486 -1.8446 0.2347 179.8268 -179.0561 0.536 -0.8013 179.2309 178.4877 -1.4801 -178.1803 1.6153 1.5835 -178.6209 0.6931 -179.5606 -178.7636 0.9827 -1.5435 178.878 179.118 -0.4605 -0.7871 179.4219 179.0039 -0.7871 -0.5487 179.7084 179.4187 -0.3241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 57765 LenC2= 9973 LenP2D= 33266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00809 0.01066 0.01249 0.01353 0.01434 0.01523 0.01619 0.01672 0.01694 0.01753 0.01778 0.01875 0.01983 0.02011 0.02027 0.02043 0.02058 0.02102 0.02126 0.02183 0.02189 0.02248 0.03592 0.03942 0.04831 0.05663 0.06717 0.07637 0.08130 0.09212 0.14000 0.15632 0.15917 0.15976 0.15996 0.15998 0.15999 0.16001 0.16011 0.16384 0.18398 0.19301 0.22116 0.22186 0.22577 0.23381 0.23615 0.23949 0.24338 0.24787 0.24893 0.25302 0.26125 0.26844 0.29661 0.30551 0.30921 0.31297 0.31479 0.33064 0.34128 0.34556 0.34615 0.34694 0.34750 0.34805 0.34814 0.35771 0.37373 0.37956 0.38674 0.39163 0.39576 0.39928 0.41543 0.41839 0.42410 0.42732 0.43408 0.43428 0.46436 0.47613 0.48873 0.49862 0.51573 0.51764 0.70291 0.94470 1.01220 RFO step: Lambda=-1.29427823D-06. 1 2 3 0.00153693 0.00000162 0.00000000 0.00000210 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.78613 1.88162 2.81273 1.87499 2.43671 2.46254 2.78816 2.90511 2.89004 2.08934 2.85843 2.08080 2.71033 2.75847 2.72404 2.67439 2.69982 2.72044 2.65352 2.72751 2.70096 2.73041 2.69795 2.69249 2.68677 2.07029 2.61464 2.07046 2.07155 2.63064 2.06956 2.64864 2.07133 2.06503 2.06899 1.83796 1.90109 2.14307 2.06365 2.07590 1.86301 1.90751 1.92431 1.98384 1.85904 1.92470 1.91147 1.92245 1.81366 1.99284 1.86896 1.94526 2.10459 2.09877 2.07892 2.08518 2.14603 2.05106 2.11449 2.08726 2.08142 2.07374 2.11096 2.09474 2.08876 2.08563 2.10864 2.08264 2.08418 2.11624 2.12504 2.01483 2.14287 2.10802 2.08021 2.09479 2.11079 2.06713 2.10507 2.11483 2.06656 2.10171 2.10633 2.08054 2.09614 2.10328 2.07769 2.10221 2.07877 2.07439 2.12970 2.09314 2.09127 2.09866 2.82104 -1.30970 0.80860 -1.44398 0.76160 2.84713 2.67456 -0.49822 -0.50247 2.60793 -2.72137 1.39689 -0.76524 1.45754 -0.70738 -2.86951 -0.66550 -2.83043 1.29063 -1.61978 1.47467 0.45926 -2.72948 2.54534 -0.64339 -1.59069 1.45799 0.56834 -2.66617 2.68888 -0.54563 -0.03580 -3.13279 3.05968 -0.03731 -0.13853 3.01000 3.04865 -0.08600 -3.05046 0.07223 0.04570 -3.11480 -0.01769 -3.12578 3.07762 -0.03047 -0.14212 3.09149 2.99255 -0.05702 0.06376 -3.09492 -3.07103 0.05347 -3.02817 0.09362 0.01941 3.14119 0.01803 3.13891 -3.10440 0.01648 -0.03976 3.12221 3.08270 -0.03851 0.00008 3.12799 -3.12410 0.00381 -0.01240 3.13195 3.11176 -0.02707 -3.04701 0.06769 0.06303 -3.10545 0.02243 -3.13572 -3.09919 0.02584 -0.04157 3.11398 3.12119 -0.00645 -0.02617 -3.13998 3.09486 -0.01895 -0.02564 3.13258 3.11315 -0.01181 -0.00022 0.00025 0.00016 0.00013 -0.00007 -0.00003 0.00029 -0.00004 0.00003 0.00007 -0.00008 0.00007 -0.00005 -0.00005 0.00007 -0.00010 0.00002 -0.00003 -0.00010 -0.00009 -0.00006 -0.00010 0.00001 -0.00007 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00007 -0.00001 -0.00009 -0.00001 -0.00006 -0.00002 0.00011 -0.00002 -0.00022 0.00009 0.00012 0.00007 0.00004 -0.00002 -0.00008 0.00003 -0.00003 0.00002 -0.00005 0.00004 0.00006 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00004 -0.00009 0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00014 0.00000 0.00014 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00005 -0.00005 0.00000 -0.00002 0.00012 0.00012 -0.00007 -0.00007 0.00000 0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00002 0.00003 0.00005 -0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 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-0.00032 0.00015 0.00018 0.00003 -0.00019 0.00015 -0.00166 -0.00161 -0.00214 -0.00245 -0.00260 -0.00263 0.00329 0.00345 0.00127 0.00144 -0.00096 -0.00070 -0.00049 -0.00225 -0.00199 -0.00179 -0.00031 -0.00005 0.00015 -0.00091 0.00010 0.00029 0.00130 -0.00117 -0.00016 0.00300 0.00247 0.00260 0.00208 0.00256 0.00204 0.00075 -0.00021 0.00078 -0.00019 -0.00036 -0.00059 -0.00039 -0.00062 0.00013 -0.00027 0.00015 -0.00025 -0.00003 -0.00019 0.00097 0.00081 -0.00125 -0.00077 -0.00102 -0.00054 0.00070 0.00063 0.00048 0.00041 0.00082 0.00072 0.00026 0.00016 0.00024 0.00018 0.00065 0.00059 0.00012 -0.00005 -0.00028 -0.00046 -0.00031 -0.00049 -0.00024 -0.00042 0.00000 0.00035 -0.00007 0.00028 -0.00112 -0.00070 -0.00098 -0.00056 0.00015 0.00006 0.00025 0.00016 -0.00017 0.00002 -0.00011 0.00008 0.00050 0.00007 0.00068 0.00024 -0.00028 -0.00019 -0.00063 -0.00054 2.78525 1.88200 2.81304 1.87521 2.43642 2.46232 2.78926 2.90482 2.89029 2.08954 2.85814 2.08098 2.71017 2.75827 2.72416 2.67405 2.69992 2.72024 2.65316 2.72729 2.70085 2.73015 2.69801 2.69226 2.68676 2.07031 2.61462 2.07041 2.07152 2.63074 2.06953 2.64839 2.07131 2.06488 2.06894 1.83832 1.90062 2.14210 2.06413 2.07631 1.86385 1.90851 1.92455 1.98297 1.85894 1.92364 1.91117 1.92239 1.81416 1.99293 1.86902 1.94502 2.10445 2.09893 2.07890 2.08540 2.14622 2.05070 2.11447 2.08717 2.08152 2.07313 2.11163 2.09463 2.08877 2.08556 2.10869 2.08276 2.08407 2.11622 2.12442 2.01487 2.14346 2.10808 2.08036 2.09458 2.11073 2.06721 2.10506 2.11481 2.06659 2.10169 2.10637 2.08050 2.09615 2.10327 2.07762 2.10229 2.07845 2.07454 2.12988 2.09317 2.09108 2.09881 2.81937 -1.31131 0.80646 -1.44643 0.75900 2.84450 2.67785 -0.49477 -0.50120 2.60936 -2.72233 1.39619 -0.76573 1.45529 -0.70937 -2.87129 -0.66582 -2.83048 1.29078 -1.62069 1.47477 0.45955 -2.72818 2.54417 -0.64356 -1.58770 1.46046 0.57094 -2.66409 2.69144 -0.54359 -0.03505 -3.13301 3.06046 -0.03750 -0.13889 3.00941 3.04826 -0.08662 -3.05033 0.07196 0.04585 -3.11505 -0.01772 -3.12597 3.07860 -0.02966 -0.14337 3.09072 2.99153 -0.05756 0.06446 -3.09429 -3.07055 0.05388 -3.02735 0.09434 0.01967 3.14135 0.01828 3.13910 -3.10375 0.01707 -0.03964 3.12215 3.08242 -0.03897 -0.00024 3.12750 -3.12434 0.00339 -0.01240 3.13230 3.11169 -0.02679 -3.04813 0.06699 0.06205 -3.10601 0.02257 -3.13566 -3.09895 0.02600 -0.04173 3.11399 3.12109 -0.00637 -0.02567 -3.13992 3.09554 -0.01870 -0.02592 3.13239 3.11252 -0.01236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000056 0.009638 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899253e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 6 31 7 32 5 5 14 7 9 22 11 23 9 10 12 14 11 13 15 16 18 17 19 20 21 24 17 25 26 20 27 21 28 29 30 1.4744 0.9957 1.4884 0.9922 1.2895 1.3031 1.4754 1.5373 1.5293 1.1056 1.5126 1.1011 1.4342 1.4597 1.4415 1.4152 1.4287 1.4396 1.4042 1.4433 1.4293 1.4449 1.4277 1.4248 1.4218 1.0956 1.3836 1.0956 1.0962 1.3921 1.0952 1.4016 1.0961 1.0928 1.0949 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 3 3 4 1 1 1 7 7 9 2 2 2 6 6 11 9 9 10 6 6 8 8 8 11 7 7 10 8 8 16 10 10 17 5 5 9 11 11 21 12 12 17 13 13 16 12 12 20 13 13 21 14 14 18 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 32 4 14 14 7 9 22 9 22 22 6 11 23 11 23 23 10 12 12 8 14 14 11 13 13 10 15 15 16 18 18 17 19 19 9 20 20 21 24 24 17 25 25 16 26 26 20 27 27 21 28 28 18 29 29 19 30 30 105.3072 108.9244 122.7886 118.2383 118.94 106.7424 109.2923 110.255 113.6657 106.5149 110.2772 109.5194 110.1484 103.9152 114.1814 107.0835 111.4552 120.584 120.2507 119.1135 119.472 122.9586 117.5169 121.1513 119.5909 119.2566 118.8164 120.9492 120.0197 119.6771 119.4976 120.8162 119.3263 119.4148 121.2515 121.7558 115.4413 122.7774 120.7808 119.1871 120.0224 120.9393 118.4381 120.6118 121.1708 118.4053 120.4192 120.6835 119.206 120.1001 120.5088 119.0431 120.4479 119.1049 118.8538 122.0226 119.9279 119.8211 120.2442 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 32 32 32 3 3 4 4 1 1 1 9 9 9 22 22 22 1 1 7 7 22 22 2 2 6 6 23 23 10 10 12 12 9 9 12 12 9 9 10 10 6 6 8 8 8 8 13 13 8 8 11 11 7 7 10 10 8 8 18 18 8 8 16 16 10 10 19 19 10 10 17 17 5 5 9 9 11 11 24 24 12 12 25 25 12 12 27 27 13 13 28 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 7 7 7 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 20 20 20 20 21 21 21 7 9 22 6 11 23 9 20 9 20 2 11 23 2 11 23 2 11 23 8 14 8 14 8 14 10 15 10 15 10 15 6 14 6 14 11 13 11 13 16 18 16 18 5 20 5 20 7 15 7 15 17 19 17 19 21 24 21 24 17 25 17 25 20 27 20 27 16 26 16 26 21 28 21 28 18 29 18 29 19 30 19 30 13 26 13 26 14 29 14 29 15 30 15 161.6334 -75.0402 46.3293 -82.7339 43.6365 163.1283 153.2412 -28.5462 -28.7895 149.4231 -155.9231 80.0356 -43.8448 83.5111 -40.5302 -164.4105 -38.1306 -162.1718 73.9478 -92.8064 84.4923 26.3136 -156.3877 145.8375 -36.8638 -91.1401 83.5366 32.5632 -152.7601 154.0612 -31.2621 -2.0514 -179.4958 175.3067 -2.1377 -7.9373 172.4603 174.6749 -4.9275 -174.7783 4.1384 2.6184 -178.4649 -1.0136 -179.0938 176.3347 -1.7455 -8.1432 177.1294 171.4606 -3.2668 3.6531 -177.3261 -175.957 3.0638 -173.5011 5.364 1.112 179.9771 1.0333 179.8464 -177.8687 0.9443 -2.2781 178.8894 176.6259 -2.2066 0.0043 179.2208 -178.9979 0.2185 -0.7107 179.4478 178.2906 -1.5508 -174.581 3.8783 3.6114 -177.9293 1.2849 -179.6638 -177.5708 1.4805 -2.3815 178.4177 178.8312 -0.3696 -1.4994 -179.9078 177.3227 -1.0857 -1.4689 179.4839 178.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13230 0.85947 0.94158 0.91183 1.10190 1.31711 1.03672 0.31619 0.52250 0.29658 1.13231 0.85947 0.94518 0.89619 1.35371 1.14212 0.96278 0.54864 0.37831 0.20039 1.13260 0.85892 0.98279 0.90834 1.05855 1.24287 1.04852 0.24380 0.35824 0.33094 1.13255 0.85899 0.97504 0.91545 1.36668 0.94699 1.05162 0.42972 0.18082 0.34614 1.15949 0.83053 0.89852 0.56817 1.01781 0.98340 0.98230 0.15308 0.12246 0.25115 1.17438 0.81389 0.73117 0.68760 0.92839 0.87857 0.76620 0.23674 0.11497 0.05430 1.17438 0.81386 0.73410 0.68343 0.89354 0.92420 0.75452 0.07724 0.21717 0.07393 1.17426 0.81362 0.74707 0.49847 0.92002 0.92613 0.78965 -0.08883 -0.07432 0.21704 1.17434 0.81365 0.75603 0.41151 0.91722 0.93186 0.75212 -0.14039 -0.09236 0.19690 1.17427 0.81362 0.74834 0.48683 0.91815 0.93230 0.78523 -0.06829 -0.02395 0.21583 1.17431 0.81373 0.75527 0.38546 0.92819 0.91459 0.77675 -0.05589 -0.26966 0.23012 1.17433 0.81375 0.75776 0.43734 0.93314 0.92785 0.75817 -0.05412 -0.42723 0.20094 1.17431 0.81378 0.75501 0.43111 0.93184 0.92146 0.77468 -0.26615 -0.19541 0.20872 1.17430 0.81378 0.75675 0.41480 0.83437 0.90333 0.86276 -0.08001 -0.10101 0.22755 1.17435 0.81395 0.75340 0.56173 0.92572 0.95327 0.74901 0.03263 0.20721 0.22407 1.17433 0.81394 0.74981 0.56100 0.92767 0.94227 0.76662 0.13468 0.17388 0.24284 1.17437 0.81391 0.75343 0.56416 0.95772 0.92105 0.74490 0.20361 0.10147 0.23425 1.17433 0.81395 0.75037 0.56789 0.92198 0.95155 0.76245 0.09680 0.18689 0.23893 1.17434 0.81396 0.75221 0.55998 0.92823 0.94315 0.76008 0.12128 0.16091 0.24158 1.17434 0.81397 0.75047 0.58710 0.97278 0.90714 0.75205 0.15507 0.10153 0.22064 1.17437 0.81409 0.75397 0.53093 0.94359 0.93075 0.75179 0.12696 -0.01622 0.23749 0.50233 0.22782 0.50316 0.22306 0.51614 0.22149 0.51754 0.23174 0.51703 0.23616 0.51635 0.22882 0.51824 0.23249 0.50662 0.21375 0.51796 0.24396 0.47094 0.15681 0.49222 0.16902 4.2216 4.2283 0.7531 6.0223 -121.0393 -114.1964 -123.5309 -3.7162 1.5285 0.7190 -1.4504 5.3924 -3.9420 -3.7162 1.5285 0.7190 149.4990 70.4407 12.7887 10.8422 15.7201 -16.7160 -15.3225 -1.2785 -12.3196 1.9816 -4510.7626 -2172.2365 -298.0073 -49.5914 15.7583 -15.5782 70.0510 1.0512 -14.6247 -1002.2758 -800.1895 -488.8191 -3.5595 -19.2833 18.4049 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691424 0.000000 4.774162 5.799779 0.000000 2.827514 4.827090 2.276118 0.000000 3.494186 4.865623 1.289451 1.303119 0.000000 1.474355 2.471412 4.235855 2.770329 3.023976 0.000000 2.417213 1.488433 5.628038 4.264758 4.483185 1.537318 0.000000 3.327992 3.590651 4.790709 4.305593 3.811091 2.560136 2.919597 0.000000 2.450004 3.240472 3.631899 2.910407 2.525401 1.529343 2.567038 1.434245 0.000000 3.563491 3.309770 6.104071 5.293309 5.036745 2.930707 2.532272 1.459719 2.513620 0.000000 3.144534 2.460582 6.470454 5.280916 5.317446 2.560551 1.512615 2.515858 2.933480 1.428682 0.000000 4.555712 4.874719 5.006226 5.061042 4.285257 3.887530 4.350813 1.441499 2.493609 2.501248 3.815493 0.000000 4.852213 4.505431 7.295973 6.633985 6.293433 4.362007 3.848797 2.505710 3.816832 1.439596 2.474651 2.873983 0.000000 3.285306 4.331309 2.374840 2.394940 1.475429 2.587803 3.868042 2.436283 1.415225 3.784485 4.345712 2.814701 4.938613 0.000000 4.171033 3.251531 7.859989 6.562011 6.693018 3.824324 2.538577 3.795182 4.332595 2.453606 1.404182 4.954386 2.835912 5.745546 0.000000 5.627102 5.721892 6.421499 6.463459 5.724384 5.048995 5.206981 2.494268 3.806395 2.866987 4.293563 1.443338 2.464038 4.256163 5.125269 0.000000 5.736593 5.581122 7.401579 7.110697 6.554401 5.229637 5.013548 2.869233 4.299870 2.489500 3.790748 2.459888 1.444870 5.100943 4.280048 1.383608 0.000000 5.048400 5.634244 4.151994 4.755469 3.737035 4.397694 5.212963 2.479862 2.869216 3.807823 4.992953 1.429285 4.303170 2.428468 6.239358 2.497942 3.763064 0.000000 5.571031 4.971384 8.564360 7.697878 7.502025 5.204971 4.346736 3.807931 4.984378 2.475799 2.839786 4.301672 1.427694 6.220766 2.444246 3.768351 2.503265 5.730834 0.000000 4.549817 5.414008 2.766783 3.587527 2.452163 3.907389 5.030003 2.850426 2.493233 4.309770 5.212356 2.451809 5.155966 1.424803 6.575291 3.771145 4.910102 1.392074 6.552735 0.000000 5.288451 4.470479 8.809283 7.666806 7.671982 4.993035 3.845778 4.305730 5.190497 2.846692 2.456938 5.155505 2.456531 6.555847 1.421776 4.920174 3.783009 6.554241 1.401599 7.154896 0.000000 2.127160 2.503942 3.808598 2.367466 2.736665 1.105630 2.133564 3.410651 2.175615 3.902215 3.452474 4.631279 5.341438 2.776789 4.646577 5.886902 6.169342 4.911980 6.178139 4.171836 5.896561 0.000000 2.486200 2.053329 6.258557 4.600884 5.087812 2.137836 1.101112 3.923856 3.469000 3.421281 2.172299 5.364954 4.632031 4.697236 2.710546 6.187964 5.894741 6.214254 4.892248 5.950405 4.120659 2.519009 0.000000 4.408218 3.320848 8.329803 6.860446 7.150699 4.153701 2.739627 4.674267 4.971057 3.442510 2.161564 5.927776 3.931204 6.376456 1.095552 6.194225 5.374960 7.149492 3.435437 7.346699 2.186404 4.817808 2.493157 0.000000 6.575690 6.729524 6.848294 7.159141 6.308096 6.018577 6.269701 3.476483 4.677295 3.962417 5.388555 2.188560 3.461401 4.877951 6.195426 1.095643 2.158401 2.710249 4.659006 4.096883 5.897662 6.804643 7.263144 7.271613 0.000000 6.744361 6.516127 8.447727 8.192499 7.628628 6.292145 5.980579 3.965272 5.395163 3.473013 4.660309 3.457174 2.190039 6.170002 4.904681 2.156844 1.096217 4.651892 2.719137 5.884905 4.115154 7.243947 6.810677 5.982985 2.496578 0.000000 6.100616 6.651235 4.816047 5.689674 4.608609 5.492443 6.274431 3.468938 3.964272 4.682247 5.955284 2.183990 4.929669 3.426912 7.134909 2.718235 4.096890 1.095162 6.336456 2.160186 7.302696 5.991669 7.286142 8.091953 2.469010 4.800781 0.000000 6.600270 6.014773 9.473788 8.699582 8.448178 6.271427 5.441610 4.683793 5.949910 3.464988 3.935784 4.928780 2.181551 7.114784 3.442177 4.102382 2.723684 6.336116 1.096102 7.299243 2.173239 7.252447 5.973611 4.346811 4.808978 2.478669 6.796626 0.000000 5.335433 6.291881 2.420894 3.834717 2.614171 4.761562 5.981924 3.942353 3.463719 5.401893 6.272201 3.455670 6.228426 2.174148 7.646851 4.672296 5.894011 2.178363 7.633254 1.092766 8.247401 4.856676 6.859873 8.389527 4.818466 6.820322 2.520904 8.355470 0.000000 6.166836 5.267703 9.867735 8.648946 8.716602 5.954262 4.718979 5.400291 6.256962 3.941429 3.443513 6.224369 3.450399 7.633988 2.183664 5.893892 4.670266 7.632191 2.170038 8.249275 1.094860 6.820228 4.819869 2.514510 6.821108 4.817991 8.353547 2.508544 9.341798 0.000000 0.995710 4.344985 4.171720 2.061510 2.942268 1.985010 3.244365 3.813001 2.705362 4.334305 4.071150 4.876243 5.626960 3.100728 5.155967 6.066481 6.362595 5.095653 6.456165 4.370609 6.255572 2.262044 3.324610 5.389721 6.928013 7.391707 6.114243 7.465963 4.990551 7.150485 0.000000 4.184323 0.992201 5.736295 5.112444 4.894901 2.834933 2.039075 3.204935 3.118356 2.997163 2.530411 4.320367 4.073809 4.150999 3.400698 5.089768 5.001009 5.095601 4.659656 5.027270 4.395316 2.973678 2.872090 3.715557 6.048351 5.917141 6.046442 5.644221 5.922320 5.255460 4.813243 0.000000 0.5405736 0.2739757 0.1992309 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 57765 LenC2= 9965 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.241285348777 -970.304642555797 -0.063357207020 -970.269522227341 0.035120328457 -968.945619785535 1.323902441806 -968.945901873494 -0.000282087959 -968.013164697484 0.932737176011 -967.917446396340 0.095718301144 -957.416315760142 10.501130636198 -970.181994807502 -12.765679047361 -970.064469629808 0.117525177694 -970.601084988743 -0.536615358935 -970.440616761096 0.160468227647 -970.637381339882 -0.196764578787 -970.652152660054 -0.014771320172 -970.653434972439 -0.001282312385 -970.653650686880 -0.000215714441 -970.653655877139 -0.000005190259 -970.653657075227 -0.000001198088 -970.653657334161 -0.000000258933 -970.653657380730 -0.000000046570 -970.653657390630 -0.000000009900 -970.653657390938 -0.000000000308 -970.653657391093 -0.000000000155 -970.653657391089 0.000000000005 -970.653657391108 -0.000000000019 -970.653657391 25 9.673028888960e+02 -5.547667963061e+03 1.969053113789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66091244e+00 1.66353184e+00 2.96288726e-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 8 8 8 8 7 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 -0.007561714 -0.008458226 -0.031724254 0.003244514 -0.020209921 0.028137898 -0.080095962 0.044644411 0.032658496 -0.000472219 -0.088484813 -0.036802373 0.064302568 0.037432254 0.003721313 0.002051572 -0.009293978 0.004720334 -0.008232221 -0.001518950 -0.011102242 0.003662322 -0.007174283 -0.000380142 0.003847261 -0.012182349 0.005908173 -0.010545457 -0.006958318 0.000639284 -0.010494611 -0.001544090 -0.006108855 0.004442053 0.015403085 -0.000218483 0.008603486 0.014082567 -0.000021287 0.001921515 0.016739073 0.001538869 0.009568546 -0.006288105 -0.000755600 -0.020599230 0.006859886 0.001542458 0.019306012 -0.010247183 -0.001594379 0.007294337 0.006883423 0.000045866 0.001557536 0.011286344 -0.000228640 -0.019199769 -0.002747811 0.000661845 0.007896328 -0.012012047 0.000214787 0.010588115 0.004597741 -0.002106667 -0.003642042 0.014082506 0.002931453 -0.001642202 -0.002239758 0.000052619 -0.000157856 0.003471843 0.000055031 0.002211370 0.002068714 0.000036011 -0.000127295 0.002603608 -0.000275183 0.002756211 0.002928249 -0.000119891 0.001790759 -0.001839839 -0.000242018 0.003433083 -0.000725192 -0.000155055 0.002861888 0.002348943 0.003372973 0.001431103 0.006492218 0.005597660 0.088484813 0.017876534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.676660631124 -970.676838662010 -0.000178030885 -970.676824836529 0.000013825481 -970.676838965762 -0.000014129233 -970.676838949115 0.000000016646 -970.676842169947 -0.000003220832 -970.676995043493 -0.000152873546 -970.676995582445 -0.000000538952 -970.676995489687 0.000000092758 -970.676995577159 -0.000000087472 -970.676995598035 -0.000000020876 -970.676995599662 -0.000000001628 -970.676995599798 -0.000000000135 -970.676995599776 0.000000000021 -970.676995599833 -0.000000000057 -970.676995600 15 9.661754590575e+02 -5.516967045199e+03 1.954377978759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.811311 -18.811081 -18.771034 -18.761197 -14.220523 -9.985973 -9.967535 -9.965890 -9.958392 -9.951817 -9.951389 -9.943155 -9.943019 -9.942038 -9.939351 -9.936688 -9.933893 -9.933885 -9.928774 -9.927950 -9.926315 -1.118083 -0.962577 -0.941360 -0.927158 -0.840088 -0.810325 -0.776633 -0.751788 -0.736033 -0.702688 -0.691396 -0.681429 -0.642694 -0.599562 -0.594185 -0.581174 -0.565263 -0.527431 -0.511083 -0.501616 -0.488539 -0.483927 -0.470361 -0.466601 -0.455397 -0.449608 -0.432110 -0.421138 -0.414785 -0.412988 -0.406566 -0.393584 -0.388074 -0.377991 -0.373054 -0.355901 -0.353429 -0.348573 -0.328532 -0.322789 -0.310523 -0.295057 -0.290835 -0.281986 -0.276555 -0.267935 -0.266514 -0.248008 -0.239064 -0.232882 -0.221947 -0.218738 -0.147686 -0.094645 -0.092256 -0.057584 -0.034519 0.001915 0.035200 0.047054 0.055849 0.075788 0.087944 0.090541 0.098774 0.104879 0.109452 0.114153 0.117944 0.129146 0.131203 0.147358 0.151978 0.157694 0.161507 0.167219 0.173181 0.186899 0.194564 0.197274 0.202307 0.214668 0.219767 0.223532 0.237733 0.242753 0.248009 0.256915 0.262344 0.263740 0.282715 0.284090 0.290603 0.303928 0.307478 0.313654 0.317448 0.322112 0.325530 0.332998 0.337181 0.340720 0.342942 0.354349 0.356161 0.363630 0.369092 0.374128 0.377113 0.379811 0.388318 0.391922 0.400875 0.409655 0.423535 0.440335 0.441332 0.455492 0.458879 0.463736 0.473814 0.489972 0.493536 0.502402 0.508938 0.525745 0.533908 0.548816 0.564478 0.565677 0.579223 0.584065 0.590713 0.601425 0.613370 0.615060 0.622126 0.633100 0.642053 0.659196 0.668414 0.678732 0.689131 0.721151 0.728881 0.735574 0.765912 0.784199 0.798622 0.805356 0.816698 0.832940 0.842001 0.854298 0.891715 0.901870 0.915131 0.924260 0.937429 0.944711 0.952246 0.967540 0.971105 0.982940 1.001600 1.008367 1.029789 1.052265 1.069419 1.075913 1.103826 1.130770 1.138130 1.171665 1.178204 1.199721 1.212150 1.244568 1.247734 1.266223 1.286777 1.344369 1.374147 1.410274 1.419692 1.453247 1.551769 1.701772 1.714572 1.793353 22.228985 22.453967 22.487760 22.536238 22.565189 22.586883 22.590473 22.620035 22.666807 22.676932 22.693294 22.710117 22.739348 22.750417 22.777195 22.794924 31.329520 41.443866 41.511011 41.530127 41.544328 29.116710 29.116761 29.118247 29.117841 22.047050 15.953225 15.957738 15.957343 15.952819 15.952170 15.953033 15.951785 15.953440 15.953081 15.953688 15.953771 15.952717 15.953488 15.953929 15.955435 15.954180 2.488798 2.794701 2.429648 2.578291 1.550840 1.581828 1.634761 1.681520 1.672151 1.725978 1.698719 1.787221 1.859183 1.533229 1.504441 1.596891 1.749929 1.659109 2.062242 1.473861 1.475459 1.388633 1.713914 1.748930 1.406000 2.115745 1.593808 1.474905 1.442258 1.500061 1.428655 1.190110 1.451818 1.332375 1.427517 1.403484 1.470508 1.178804 1.581317 1.594705 1.401339 1.708596 1.756216 1.639827 2.284163 1.742917 2.060796 2.448994 2.157271 1.427622 1.974173 1.725013 2.469468 1.541952 1.606506 1.626543 1.541752 1.687064 1.825357 2.967989 1.533233 1.747475 1.247266 1.305256 1.551151 1.353008 1.854441 1.722280 1.492078 1.490783 1.450077 1.508430 1.676566 1.721067 1.674658 2.035924 2.260611 2.124668 1.338266 1.977184 1.686045 1.854542 1.401314 1.807365 1.446430 1.369386 1.410208 1.366057 1.805311 1.407316 1.671119 1.971757 1.591748 1.769432 1.844119 1.728051 1.800972 1.856149 1.956580 1.818765 1.834120 1.850663 1.817283 1.989403 1.511098 1.690349 1.644392 1.750905 2.024363 2.049084 1.747990 2.102304 2.007014 1.783646 2.278298 2.005491 2.288684 2.186643 1.772418 1.964288 1.922977 1.883202 2.071785 2.285127 2.160200 1.909063 2.427990 2.770435 2.171998 2.220860 2.248667 2.029240 2.553815 2.869544 2.319970 2.463911 2.175564 3.421618 2.648468 2.579050 2.814483 2.366469 2.495262 2.381064 2.068564 2.144784 2.248093 2.325628 2.500125 2.366312 2.462534 2.379906 2.385565 2.645154 2.544246 2.717071 2.914645 2.751462 3.011299 2.840462 2.717269 2.807134 2.905120 2.749972 2.739996 2.961318 2.754553 2.892284 2.981609 2.913917 2.891302 2.639215 2.845595 2.942440 2.803414 2.995104 2.792915 3.154731 3.092317 3.112425 3.013968 3.629952 2.898701 3.087962 3.103203 2.958282 4.901849 5.160561 5.180716 5.032036 57.413049 57.407702 57.405359 57.412030 57.408232 57.405564 57.403501 57.415704 57.401648 57.407165 57.389614 57.402324 57.398990 57.391968 57.391650 57.383194 80.066871 105.851631 105.847026 105.840662 105.844475 9.661754590575D+02 PT4116.700S 2017-10-13T22:26:04.000+02:00 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 O O O O N 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 -0.436198 -0.419096 -0.165590 -0.203998 0.033082 -0.386208 -0.346369 0.076890 0.279110 0.017684 0.347131 0.478077 0.450648 0.193371 -0.395346 -0.487033 -0.468858 -0.465128 -0.455710 -0.435092 -0.247707 0.269847 0.273782 0.262363 0.250724 0.246805 0.254825 0.249270 0.279630 0.238079 0.372252 0.338760 0.00000 -9.98597 -9.96753 -9.96589 -9.95839 -9.95182 -9.95139 -9.94316 -9.94302 -9.94204 -9.93935 -9.93669 -9.93389 -9.93389 -9.92877 -9.92795 -9.92632 -1.11808 -0.96258 -0.94136 -0.92716 -0.84009 -0.81032 -0.77663 -0.75179 -0.73603 -0.70269 -0.69140 -0.68143 -0.64269 -0.59956 -0.59419 -0.58117 -0.56526 -0.52743 -0.51108 -0.50162 -0.48854 -0.48393 -0.47036 -0.46660 -0.45540 -0.44961 -0.43211 -0.42114 -0.41479 -0.41299 -0.40657 -0.39358 -0.38807 -0.37799 -0.37305 -0.35590 -0.35343 -0.34857 -0.32853 -0.32279 -0.31052 -0.29506 -0.29083 -0.28199 -0.27655 -0.26794 -0.26651 -0.24801 -0.23906 -0.23288 -0.22195 -0.21874 -0.14769 -0.09465 -0.09226 -0.05758 -0.03452 0.00192 0.03520 0.04705 0.05585 0.07579 0.08794 0.09054 0.09877 0.10488 0.10945 0.11415 0.11794 0.12915 0.13120 0.14736 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2S 31 H 1S 2S 32 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.481612 0.452045 0.240722 -0.409943 -0.487702 -0.467641 -0.457670 -0.449329 -0.424164 -0.243898 0.277160 0.279915 0.251336 0.249124 0.244980 0.254337 0.246694 0.281445 0.235659 0.368673 0.343433 0.00000 1.89460907e+00 1.80538216e+00 2.08799078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8156 4.5888 0.5307 6.6730 -122.2300 -111.9604 -126.5909 -5.1676 0.6824 1.6383 -1.9696 8.3001 -6.3305 -5.1676 0.6824 1.6383 165.3094 63.3735 7.8076 12.9494 22.7739 -15.2776 -12.9596 8.7156 -10.0927 3.1917 -4566.5971 -2058.8619 -376.1684 -80.1049 -11.0886 -22.1989 41.5434 13.8306 -15.5523 -991.6288 -832.1018 -515.5551 -16.5277 -22.7689 19.0196 0 -970.6769956 5.031E-9 1.211E-4 -1.4643406,6.1708861,-4.7065455,-3.8419627,0.5073295,1.2180086 C01 [X(C16H11N1O4)] 1.8946091 1.8053822 0.2087991 @ 0.000133490 0.000069238 0.000328182 -0.000067879 -0.000107262 0.000107632 -0.000036685 -0.000062443 -0.000172772 -0.000153633 0.000047136 -0.000014526 -0.000010002 -0.000210941 0.000231092 0.000209663 -0.000204092 -0.000498598 -0.000037881 0.000240239 -0.000014933 -0.000050034 -0.000037115 0.000009284 -0.000071648 -0.000096085 -0.000005615 -0.000031706 0.000005351 0.000026394 0.000059760 -0.000176727 0.000005842 0.000050654 0.000159917 0.000029229 -0.000071293 0.000109716 0.000008503 0.000444986 0.000404587 0.000060545 -0.000052717 0.000101353 -0.000005958 -0.000083105 -0.000029535 0.000000579 0.000044242 -0.000103218 -0.000010450 0.000121521 -0.000033180 -0.000001679 0.000018561 -0.000108286 -0.000019787 -0.000216859 -0.000050248 -0.000042436 -0.000011950 0.000063326 0.000015562 -0.000079624 0.000036881 0.000072693 0.000017322 -0.000039719 -0.000080260 0.000001358 -0.000006311 -0.000000197 0.000022369 -0.000017329 0.000001433 -0.000011090 -0.000000087 0.000012429 0.000012778 -0.000005085 0.000017310 -0.000009479 -0.000001362 0.000013791 0.000054013 -0.000020712 -0.000014290 -0.000025755 -0.000014044 -0.000003025 -0.000229412 -0.000023251 -0.000112623 0.000060034 0.000109286 0.000056648 270.17549999999983 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000184513 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19988.inp" -scrdir="/scratch/" chk=000184513-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 000184513 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000512 0.000122 0.023857 0.003228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.886464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.7366047464 232 548 232 73 73 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 32 32 32 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691423 0.000000 4.774162 5.799779 0.000000 2.827514 4.827090 2.276118 0.000000 3.494186 4.865623 1.289451 1.303119 0.000000 1.474354 2.471412 4.235855 2.770329 3.023976 0.000000 2.417214 1.488433 5.628038 4.264759 4.483185 1.537319 0.000000 3.327991 3.590651 4.790709 4.305592 3.811090 2.560135 2.919597 0.000000 2.450003 3.240472 3.631899 2.910406 2.525401 1.529342 2.567038 1.434244 0.000000 3.563491 3.309771 6.104071 5.293309 5.036744 2.930706 2.532272 1.459719 2.513620 0.000000 3.144534 2.460581 6.470453 5.280916 5.317445 2.560550 1.512614 2.515858 2.933480 1.428682 0.000000 4.555711 4.874719 5.006225 5.061042 4.285256 3.887529 4.350813 1.441499 2.493609 2.501247 3.815493 0.000000 4.852213 4.505431 7.295973 6.633985 6.293433 4.362006 3.848797 2.505710 3.816831 1.439595 2.474651 2.873983 0.000000 3.285306 4.331309 2.374840 2.394940 1.475429 2.587803 3.868042 2.436283 1.415226 3.784485 4.345712 2.814700 4.938612 0.000000 4.171033 3.251532 7.859989 6.562011 6.693018 3.824324 2.538577 3.795182 4.332595 2.453606 1.404183 4.954386 2.835912 5.745547 0.000000 5.627103 5.721893 6.421500 6.463459 5.724384 5.048995 5.206981 2.494269 3.806395 2.866987 4.293563 1.443339 2.464038 4.256163 5.125269 0.000000 5.736593 5.581122 7.401579 7.110697 6.554400 5.229636 5.013548 2.869233 4.299870 2.489499 3.790748 2.459888 1.444870 5.100943 4.280048 1.383608 0.000000 5.048400 5.634245 4.151994 4.755469 3.737035 4.397694 5.212964 2.479863 2.869217 3.807823 4.992954 1.429285 4.303170 2.428468 6.239358 2.497942 3.763064 0.000000 5.571032 4.971384 8.564359 7.697878 7.502024 5.204970 4.346736 3.807931 4.984378 2.475799 2.839787 4.301672 1.427694 6.220766 2.444247 3.768350 2.503265 5.730833 0.000000 4.549817 5.414008 2.766782 3.587527 2.452163 3.907389 5.030003 2.850426 2.493233 4.309771 5.212356 2.451809 5.155966 1.424803 6.575292 3.771146 4.910102 1.392074 6.552735 0.000000 5.288452 4.470480 8.809283 7.666805 7.671982 4.993035 3.845777 4.305730 5.190497 2.846692 2.456938 5.155505 2.456531 6.555847 1.421776 4.920174 3.783009 6.554241 1.401599 7.154896 0.000000 2.127159 2.503942 3.808598 2.367466 2.736665 1.105631 2.133564 3.410651 2.175615 3.902216 3.452473 4.631279 5.341438 2.776789 4.646577 5.886902 6.169342 4.911980 6.178139 4.171836 5.896561 0.000000 2.486200 2.053329 6.258557 4.600884 5.087812 2.137836 1.101112 3.923855 3.469000 3.421282 2.172299 5.364954 4.632031 4.697237 2.710546 6.187965 5.894740 6.214255 4.892248 5.950405 4.120659 2.519009 0.000000 4.408218 3.320848 8.329802 6.860446 7.150699 4.153701 2.739626 4.674266 4.971056 3.442510 2.161564 5.927775 3.931204 6.376456 1.095551 6.194225 5.374959 7.149492 3.435437 7.346699 2.186405 4.817808 2.493157 0.000000 6.575690 6.729524 6.848294 7.159141 6.308096 6.018577 6.269701 3.476483 4.677296 3.962416 5.388555 2.188560 3.461401 4.877950 6.195427 1.095642 2.158401 2.710248 4.659005 4.096883 5.897662 6.804644 7.263144 7.271613 0.000000 6.744361 6.516128 8.447727 8.192499 7.628628 6.292145 5.980579 3.965272 5.395163 3.473013 4.660309 3.457175 2.190039 6.170002 4.904680 2.156844 1.096217 4.651893 2.719136 5.884905 4.115153 7.243948 6.810677 5.982985 2.496579 0.000000 6.100616 6.651235 4.816047 5.689674 4.608609 5.492443 6.274431 3.468939 3.964273 4.682246 5.955284 2.183991 4.929669 3.426911 7.134910 2.718236 4.096890 1.095161 6.336456 2.160187 7.302696 5.991669 7.286142 8.091953 2.469010 4.800782 0.000000 6.600270 6.014773 9.473787 8.699582 8.448178 6.271426 5.441609 4.683793 5.949910 3.464988 3.935784 4.928780 2.181551 7.114784 3.442177 4.102382 2.723684 6.336115 1.096102 7.299243 2.173239 7.252447 5.973610 4.346810 4.808978 2.478668 6.796626 0.000000 5.335433 6.291881 2.420894 3.834717 2.614170 4.761562 5.981924 3.942352 3.463719 5.401892 6.272201 3.455669 6.228426 2.174147 7.646851 4.672296 5.894011 2.178363 7.633253 1.092765 8.247400 4.856676 6.859873 8.389527 4.818465 6.820322 2.520904 8.355470 0.000000 6.166837 5.267704 9.867735 8.648947 8.716602 5.954262 4.718979 5.400292 6.256962 3.941429 3.443513 6.224369 3.450399 7.633988 2.183664 5.893892 4.670266 7.632191 2.170039 8.249276 1.094861 6.820229 4.819869 2.514510 6.821108 4.817990 8.353548 2.508544 9.341798 0.000000 0.995710 4.344985 4.171720 2.061509 2.942267 1.985010 3.244366 3.813001 2.705362 4.334305 4.071150 4.876243 5.626960 3.100729 5.155967 6.066481 6.362596 5.095654 6.456165 4.370609 6.255573 2.262044 3.324610 5.389721 6.928013 7.391707 6.114243 7.465963 4.990551 7.150486 0.000000 4.184323 0.992201 5.736294 5.112444 4.894901 2.834933 2.039075 3.204935 3.118357 2.997163 2.530411 4.320367 4.073809 4.151000 3.400699 5.089769 5.001009 5.095601 4.659656 5.027270 4.395317 2.973679 2.872090 3.715557 6.048351 5.917141 6.046442 5.644221 5.922320 5.255461 4.813244 0.000000 C16H11NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,17,16,18,20,13,12,11,14,10,8,9,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s6s8;s8;s7s10;s8;s10;s5s9;s11;s12;s13s16;s12;s13;s14s18;s15s19;s6;s7;s15;s16;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5405736 0.2739757 0.1992309 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= 57765 LenC2= 9965 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.259092995162 -970.322317867229 -0.063224872067 -970.261941564767 0.060376302461 -968.637855998486 1.624085566281 -968.638030583232 -0.000174584745 -968.046978972991 0.591051610241 -966.896400356632 1.150578616359 -957.570297709116 9.326102647517 -970.176479972836 -12.606182263721 -969.542995505577 0.633484467259 -970.450520818471 -0.907525312894 -970.306732183631 0.143788634839 -970.581780716402 -0.275048532771 -970.671527882179 -0.089747165778 -970.674229641373 -0.002701759193 -970.676736621507 -0.002506980135 -970.676807483918 -0.000070862411 -970.676973442488 -0.000165958570 -970.676985290219 -0.000011847731 -970.676991321071 -0.000006030852 -970.676992352358 -0.000001031287 -970.676992441322 -0.000000088964 -970.676992447626 -0.000000006304 -970.676992448585 -0.000000000959 -970.676992448654 -0.000000000069 -970.676992448689 -0.000000000035 -970.676992448730 -0.000000000042 -970.676992449 27 9.661754895959e+02 -5.516967096513e+03 1.954378009722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604082. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 1.48D+03 2.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 3.21D+02 4.26D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 1.98D+00 1.39D-01. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 1.88D-03 6.21D-03. 85 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 4.48D-07 4.18D-05. 20 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 5.33D-11 1.63D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 1.54D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.831 -8.049 224.615 -12.098 8.432 96.324 750.443 -25.643 531.984 -56.180 47.917 184.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3158.200S 2017-10-13T22:39:22.000+02:00 -18.81131 -18.81108 -18.77104 -18.76120 -14.22052 -9.98597 -9.96753 -9.96589 -9.95839 -9.95181 -9.95139 -9.94315 -9.94302 -9.94204 -9.93935 -9.93669 -9.93389 -9.93388 -9.92877 -9.92795 -9.92631 -1.11808 -0.96258 -0.94136 -0.92716 -0.84009 -0.81032 -0.77663 -0.75179 -0.73603 -0.70269 -0.69140 -0.68143 -0.64269 -0.59956 -0.59418 -0.58117 -0.56526 -0.52743 -0.51108 -0.50162 -0.48854 -0.48393 -0.47036 -0.46660 -0.45540 -0.44961 -0.43211 -0.42114 -0.41478 -0.41299 -0.40657 -0.39358 -0.38807 -0.37799 -0.37305 -0.35590 -0.35343 -0.34857 -0.32853 -0.32279 -0.31052 -0.29506 -0.29083 -0.28199 -0.27656 -0.26793 -0.26652 -0.24801 -0.23906 -0.23288 -0.22195 -0.21874 -0.14769 -0.09464 -0.09226 -0.05758 -0.03452 0.00192 0.03520 0.04705 0.05585 0.07579 0.08795 0.09054 0.09878 0.10488 0.10945 0.11415 0.11795 0.12914 0.13120 0.14736 0.15198 0.15769 0.16151 0.16722 0.17318 0.18690 0.19456 0.19728 0.20231 0.21467 0.21977 0.22354 0.23774 0.24277 0.24802 0.25693 0.26234 0.26374 0.28273 0.28409 0.29061 0.30393 0.30748 0.31366 0.31745 0.32211 0.32553 0.33300 0.33718 0.34072 0.34295 0.35435 0.35615 0.36363 0.36910 0.37413 0.37711 0.37981 0.38833 0.39192 0.40087 0.40966 0.42355 0.44034 0.44134 0.45549 0.45888 0.46373 0.47381 0.48997 0.49354 0.50240 0.50893 0.52576 0.53391 0.54882 0.56447 0.56568 0.57923 0.58406 0.59071 0.60143 0.61337 0.61506 0.62212 0.63310 0.64205 0.65920 0.66841 0.67873 0.68914 0.72115 0.72888 0.73557 0.76591 0.78420 0.79863 0.80535 0.81670 0.83294 0.84200 0.85431 0.89171 0.90187 0.91513 0.92426 0.93743 0.94471 0.95225 0.96755 0.97111 0.98295 1.00160 1.00836 1.02980 1.05227 1.06942 1.07592 1.10383 1.13077 1.13813 1.17167 1.17820 1.19972 1.21215 1.24456 1.24773 1.26622 1.28678 1.34436 1.37415 1.41028 1.41969 1.45325 1.55177 1.70177 1.71457 1.79335 22.22899 22.45397 22.48776 22.53624 22.56519 22.58688 22.59047 22.62004 22.66681 22.67693 22.69330 22.71012 22.73935 22.75042 22.77720 22.79493 31.32952 41.44386 41.51101 41.53013 41.54433 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 O O O O N 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 -0.427717 -0.427906 -0.186758 -0.220969 0.010848 -0.350406 -0.376601 0.056383 0.252793 0.044253 0.359410 0.481563 0.452064 0.240704 -0.409939 -0.487700 -0.467650 -0.457683 -0.449335 -0.424197 -0.243909 0.277154 0.279919 0.251330 0.249123 0.244981 0.254337 0.246693 0.281446 0.235660 0.368677 0.343434 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 O O O O N C C C C C C C C C C C C C C C C -0.059040 -0.084473 -0.186758 -0.220969 0.010848 -0.073252 -0.096682 0.056383 0.252793 0.044253 0.359410 0.481563 0.452064 0.240704 -0.158609 -0.238577 -0.222670 -0.203346 -0.202643 -0.142751 -0.008249 0.00000 1.90266928e+00 1.80298324e+00 1.47080943e-01 3.17831002e+02 -8.04944164e+00 2.24614995e+02 -1.20979761e+01 8.43156688e+00 9.63237980e+01 -4.4214 0.0004 0.0005 0.0011 6.2823 8.9073 52.1397 64.5523 93.8513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.1234 64.5490 93.8508 106.6031 126.7227 171.9017 194.7989 215.8874 223.1556 235.3984 263.8146 297.2022 321.4702 331.7899 349.8145 410.8034 434.7199 450.1085 477.6006 498.5331 507.1031 514.4448 530.3041 553.0860 573.9224 588.3167 606.0422 620.9357 683.2349 683.8707 695.3518 725.3300 746.3276 760.9403 781.7114 806.7765 821.2538 840.2817 846.0467 876.0930 908.2306 923.5132 945.3713 970.3747 976.5119 987.2897 998.3241 1022.9964 1054.0776 1073.0358 1086.5937 1149.5401 1163.5678 1176.8245 1183.7272 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